Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/410913/Gau-137845.inp" -scrdir="/scratch/webmo-1704971/410913/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 137846. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 26-Sep-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB --------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT(AddRedundant) NOSYMMETRY --------------------------------------------------- 1/18=120,19=15,26=3,38=1/1,3; 2/9=110,12=2,15=1,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7/30=1/1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------ C2H6 eclipsed-ethane D3h ------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H C 1 B1 C 2 B2 1 A1 H 3 B3 2 A2 1 D1 0 H 2 B4 1 A3 3 D2 0 H 2 B5 5 A4 3 D3 0 H 3 B6 4 A5 2 D4 0 H 3 B7 7 A6 2 D5 0 Variables: B1 1.09153 B2 1.54264 B3 1.09153 B4 1.09153 B5 1.09153 B6 1.09153 B7 1.09153 A1 111.78827 A2 111.78827 A3 107.0581 A4 107.05805 A5 107.05805 A6 107.05805 D1 0. D2 -122.73693 D3 -122.73689 D4 -122.73689 D5 -122.7369 The following ModRedundant input section has been read: D 1 2 3 4 S 720 0.5000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0915 estimate D2E/DX2 ! ! R2 R(2,3) 1.5426 estimate D2E/DX2 ! ! R3 R(2,5) 1.0915 estimate D2E/DX2 ! ! R4 R(2,6) 1.0915 estimate D2E/DX2 ! ! R5 R(3,4) 1.0915 estimate D2E/DX2 ! ! R6 R(3,7) 1.0915 estimate D2E/DX2 ! ! R7 R(3,8) 1.0915 estimate D2E/DX2 ! ! A1 A(1,2,3) 111.7883 estimate D2E/DX2 ! ! A2 A(1,2,5) 107.0581 estimate D2E/DX2 ! ! A3 A(1,2,6) 107.0581 estimate D2E/DX2 ! ! A4 A(3,2,5) 111.7883 estimate D2E/DX2 ! ! A5 A(3,2,6) 111.7883 estimate D2E/DX2 ! ! A6 A(5,2,6) 107.0581 estimate D2E/DX2 ! ! A7 A(2,3,4) 111.7883 estimate D2E/DX2 ! ! A8 A(2,3,7) 111.7883 estimate D2E/DX2 ! ! A9 A(2,3,8) 111.7883 estimate D2E/DX2 ! ! A10 A(4,3,7) 107.0581 estimate D2E/DX2 ! ! A11 A(4,3,8) 107.0581 estimate D2E/DX2 ! ! A12 A(7,3,8) 107.0581 estimate D2E/DX2 ! ! D1 D(1,2,3,4) 0.0 Scan ! ! D2 D(1,2,3,7) 120.0 estimate D2E/DX2 ! ! D3 D(1,2,3,8) -120.0 estimate D2E/DX2 ! ! D4 D(5,2,3,4) 120.0 estimate D2E/DX2 ! ! D5 D(5,2,3,7) -120.0 estimate D2E/DX2 ! ! D6 D(5,2,3,8) 0.0 estimate D2E/DX2 ! ! D7 D(6,2,3,4) -120.0 estimate D2E/DX2 ! ! D8 D(6,2,3,7) 0.0 estimate D2E/DX2 ! ! D9 D(6,2,3,8) 120.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of optimizations in scan= 721 Number of steps in this run= 38 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.091534 3 6 0 1.432440 0.000000 1.664129 4 1 0 2.184860 0.000000 0.873363 5 1 0 -0.564315 -0.877765 1.411726 6 1 0 -0.564314 0.877766 1.411725 7 1 0 1.620545 0.877766 2.285087 8 1 0 1.620545 -0.877765 2.285088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091534 0.000000 3 C 2.195725 1.542644 0.000000 4 H 2.352950 2.195725 1.091534 0.000000 5 H 1.755532 1.091534 2.195725 2.935688 0.000000 6 H 1.755532 1.091534 2.195726 2.935688 1.755532 7 H 2.935688 2.195726 1.091534 1.755532 2.935688 8 H 2.935688 2.195725 1.091534 1.755532 2.352950 6 7 8 6 H 0.000000 7 H 2.352950 0.000000 8 H 2.935688 1.755532 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group D3H[C3(C.C),3SGV(H2)] Deg. of freedom 3 Full point group D3H NOp 12 Rotational constants (GHZ): 81.3550748 19.6232796 19.6232786 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0429896854 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.67D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8541246614 A.U. after 8 cycles NFock= 8 Conv=0.10D-08 -V/T= 2.0056 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -10.15741 -10.15720 -0.75158 -0.61975 -0.43579 Alpha occ. eigenvalues -- -0.43579 -0.37099 -0.34432 -0.34432 Alpha virt. eigenvalues -- 0.01071 0.02866 0.05021 0.05021 0.07991 Alpha virt. eigenvalues -- 0.08568 0.08568 0.11965 0.11965 0.13272 Alpha virt. eigenvalues -- 0.21612 0.22127 0.22127 0.23336 0.27261 Alpha virt. eigenvalues -- 0.39819 0.39819 0.44344 0.44524 0.44524 Alpha virt. eigenvalues -- 0.51357 0.51357 0.53875 0.61013 0.61013 Alpha virt. eigenvalues -- 0.61736 0.61736 0.63563 0.72664 0.74885 Alpha virt. eigenvalues -- 0.96804 1.00063 1.00063 1.00574 1.00574 Alpha virt. eigenvalues -- 1.20458 1.20458 1.23210 1.27086 1.46839 Alpha virt. eigenvalues -- 1.47477 1.66657 1.66657 1.86019 1.86019 Alpha virt. eigenvalues -- 1.89638 1.93006 2.01483 2.01483 2.20263 Alpha virt. eigenvalues -- 2.20263 2.26439 2.26440 2.31274 2.36549 Alpha virt. eigenvalues -- 2.46239 2.46239 2.65290 2.65290 2.66152 Alpha virt. eigenvalues -- 2.70792 2.70792 2.92842 3.06022 3.08111 Alpha virt. eigenvalues -- 3.08111 3.29087 3.29088 3.32147 3.32670 Alpha virt. eigenvalues -- 3.32670 3.57420 3.60105 3.60105 4.15675 Alpha virt. eigenvalues -- 4.15675 4.36008 4.36008 4.44072 23.92587 Alpha virt. eigenvalues -- 24.01062 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.588642 0.419691 -0.042009 -0.014395 -0.033493 -0.033493 2 C 0.419691 4.970281 0.214417 -0.042007 0.419689 0.419689 3 C -0.042009 0.214417 4.970277 0.419689 -0.042007 -0.042007 4 H -0.014395 -0.042007 0.419689 0.588644 0.004572 0.004572 5 H -0.033493 0.419689 -0.042007 0.004572 0.588642 -0.033493 6 H -0.033493 0.419689 -0.042007 0.004572 -0.033493 0.588642 7 H 0.004572 -0.042008 0.419690 -0.033493 0.004572 -0.014395 8 H 0.004572 -0.042008 0.419690 -0.033493 -0.014395 0.004572 7 8 1 H 0.004572 0.004572 2 C -0.042008 -0.042008 3 C 0.419690 0.419690 4 H -0.033493 -0.033493 5 H 0.004572 -0.014395 6 H -0.014395 0.004572 7 H 0.588643 -0.033493 8 H -0.033493 0.588643 Mulliken charges: 1 1 H 0.105914 2 C -0.317745 3 C -0.317739 4 H 0.105913 5 H 0.105915 6 H 0.105915 7 H 0.105914 8 H 0.105914 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 2 C -0.000001 3 C 0.000001 Electronic spatial extent (au): = 266.2030 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.6247 YY= -15.0319 ZZ= -15.1266 XY= 0.0000 XZ= -0.2369 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3636 YY= 0.2291 ZZ= 0.1344 XY= 0.0000 XZ= -0.2369 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -33.5179 YYY= -0.0000 ZZZ= -63.3737 XYY= -11.1592 XXY= -0.0000 XXZ= -22.0030 XZZ= -11.1480 YZZ= -0.0000 YYZ= -19.7282 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -137.0397 YYYY= -30.6613 ZZZZ= -216.3429 XXXY= -0.0000 XXXZ= -59.4561 YYYX= -0.0000 YYYZ= -0.0000 ZZZX= -56.3811 ZZZY= -0.0000 XXYY= -27.4533 XXZZ= -59.6051 YYZZ= -37.4792 XXYZ= -0.0000 YYXZ= -18.2524 ZZXY= -0.0000 N-N= 4.204298968542D+01 E-N=-2.683401236815D+02 KE= 7.941119897607D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000031362 -0.000000042 0.000012787 2 6 -0.000109443 0.000000206 -0.000043685 3 6 0.000109615 0.000000206 0.000043839 4 1 -0.000031389 -0.000000042 -0.000011782 5 1 0.000031153 0.000000070 0.000012307 6 1 0.000031248 -0.000000234 0.000012295 7 1 -0.000031303 -0.000000352 -0.000012918 8 1 -0.000031242 0.000000187 -0.000012844 ------------------------------------------------------------------- Cartesian Forces: Max 0.000109615 RMS 0.000037987 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000032225 RMS 0.000021285 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 1 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01590 0.05287 0.05287 0.05287 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.28286 0.34636 0.34636 0.34636 0.34636 Eigenvalues --- 0.34636 0.346361000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.51840845D-08 EMin= 1.59035595D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00016448 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06270 -0.00001 0.00000 -0.00004 -0.00004 2.06266 R2 2.91517 0.00002 0.00000 0.00006 0.00006 2.91523 R3 2.06270 -0.00001 0.00000 -0.00004 -0.00004 2.06266 R4 2.06270 -0.00001 0.00000 -0.00004 -0.00004 2.06266 R5 2.06270 -0.00001 0.00000 -0.00004 -0.00004 2.06266 R6 2.06270 -0.00001 0.00000 -0.00004 -0.00004 2.06266 R7 2.06270 -0.00001 0.00000 -0.00004 -0.00004 2.06266 A1 1.95107 -0.00003 0.00000 -0.00019 -0.00019 1.95089 A2 1.86852 0.00003 0.00000 0.00020 0.00020 1.86872 A3 1.86852 0.00003 0.00000 0.00020 0.00020 1.86872 A4 1.95107 -0.00003 0.00000 -0.00018 -0.00018 1.95089 A5 1.95107 -0.00003 0.00000 -0.00018 -0.00018 1.95089 A6 1.86852 0.00003 0.00000 0.00020 0.00020 1.86872 A7 1.95107 -0.00003 0.00000 -0.00018 -0.00018 1.95089 A8 1.95107 -0.00003 0.00000 -0.00019 -0.00019 1.95089 A9 1.95107 -0.00003 0.00000 -0.00019 -0.00019 1.95089 A10 1.86852 0.00003 0.00000 0.00020 0.00020 1.86871 A11 1.86852 0.00003 0.00000 0.00020 0.00020 1.86871 A12 1.86852 0.00003 0.00000 0.00020 0.00020 1.86872 D1 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D2 2.09439 -0.00000 0.00000 -0.00000 -0.00000 2.09439 D3 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09439 D4 2.09440 -0.00000 0.00000 -0.00000 -0.00000 2.09439 D5 -2.09439 -0.00000 0.00000 -0.00000 -0.00000 -2.09440 D6 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 -2.09439 0.00000 0.00000 0.00000 0.00000 -2.09439 D8 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D9 2.09439 0.00000 0.00000 0.00000 0.00000 2.09440 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.000356 0.001800 YES RMS Displacement 0.000164 0.001200 YES Predicted change in Energy=-3.759204D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0915 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5426 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0915 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0915 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0915 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0915 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0915 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.7883 -DE/DX = 0.0 ! ! A2 A(1,2,5) 107.0581 -DE/DX = 0.0 ! ! A3 A(1,2,6) 107.0581 -DE/DX = 0.0 ! ! A4 A(3,2,5) 111.7883 -DE/DX = 0.0 ! ! A5 A(3,2,6) 111.7883 -DE/DX = 0.0 ! ! A6 A(5,2,6) 107.0581 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.7883 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.7883 -DE/DX = 0.0 ! ! A9 A(2,3,8) 111.7883 -DE/DX = 0.0 ! ! A10 A(4,3,7) 107.0581 -DE/DX = 0.0 ! ! A11 A(4,3,8) 107.0581 -DE/DX = 0.0 ! ! A12 A(7,3,8) 107.0581 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D2 D(1,2,3,7) 120.0 -DE/DX = 0.0 ! ! D3 D(1,2,3,8) -120.0 -DE/DX = 0.0 ! ! D4 D(5,2,3,4) 120.0 -DE/DX = 0.0 ! ! D5 D(5,2,3,7) -120.0 -DE/DX = 0.0 ! ! D6 D(5,2,3,8) 0.0 -DE/DX = 0.0 ! ! D7 D(6,2,3,4) -120.0 -DE/DX = 0.0 ! ! D8 D(6,2,3,7) 0.0 -DE/DX = 0.0 ! ! D9 D(6,2,3,8) 120.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00067737 RMS(Int)= 0.00126355 Iteration 2 RMS(Cart)= 0.00000157 RMS(Int)= 0.00126355 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126355 Iteration 1 RMS(Cart)= 0.00039763 RMS(Int)= 0.00074173 Iteration 2 RMS(Cart)= 0.00023342 RMS(Int)= 0.00082676 Iteration 3 RMS(Cart)= 0.00013702 RMS(Int)= 0.00094132 Iteration 4 RMS(Cart)= 0.00008043 RMS(Int)= 0.00102362 Iteration 5 RMS(Cart)= 0.00004722 RMS(Int)= 0.00107586 Iteration 6 RMS(Cart)= 0.00002772 RMS(Int)= 0.00110767 Iteration 7 RMS(Cart)= 0.00001627 RMS(Int)= 0.00112671 Iteration 8 RMS(Cart)= 0.00000955 RMS(Int)= 0.00113800 Iteration 9 RMS(Cart)= 0.00000561 RMS(Int)= 0.00114467 Iteration 10 RMS(Cart)= 0.00000329 RMS(Int)= 0.00114859 Iteration 11 RMS(Cart)= 0.00000193 RMS(Int)= 0.00115090 Iteration 12 RMS(Cart)= 0.00000113 RMS(Int)= 0.00115226 Iteration 13 RMS(Cart)= 0.00000067 RMS(Int)= 0.00115306 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000178 -0.002592 0.000018 2 6 0 -0.000013 0.001199 1.091526 3 6 0 1.432455 -0.001199 1.664132 4 1 0 2.184720 0.002592 0.873254 5 1 0 -0.563934 -0.876747 1.411850 6 1 0 -0.564381 0.878882 1.411784 7 1 0 1.620184 0.876748 2.284914 8 1 0 1.620552 -0.878882 2.285175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091515 0.000000 3 C 2.195608 1.542676 0.000000 4 H 2.352614 2.195610 1.091514 0.000000 5 H 1.753750 1.091515 2.194494 2.935715 0.000000 6 H 1.757500 1.091515 2.196720 2.935210 1.755630 7 H 2.935713 2.194493 1.091514 1.753748 2.933830 8 H 2.935207 2.196719 1.091514 1.757499 2.352591 6 7 8 6 H 0.000000 7 H 2.352591 0.000000 8 H 2.937087 1.755630 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.3461412 19.6245212 19.6244704 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0436035345 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.67D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000001 0.001110 -0.000002 Rot= 1.000000 -0.000093 -0.000000 0.000232 Ang= -0.03 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8541216574 A.U. after 5 cycles NFock= 5 Conv=0.47D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000005843 0.000309713 0.000003808 2 6 -0.000058802 -0.000691422 -0.000023359 3 6 0.000058622 0.000691468 0.000023807 4 1 -0.000006804 -0.000309714 -0.000001114 5 1 -0.000112013 0.000031405 0.000142885 6 1 0.000124566 0.000026694 -0.000139775 7 1 -0.000017445 -0.000031408 0.000180806 8 1 0.000006032 -0.000026735 -0.000187058 ------------------------------------------------------------------- Cartesian Forces: Max 0.000691468 RMS 0.000232341 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000288755 RMS 0.000107749 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 2 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01591 0.05272 0.05289 0.05305 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.28286 0.34636 0.34636 0.34636 0.34636 Eigenvalues --- 0.34636 0.346361000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.42591629D-06 EMin= 1.59100249D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00253942 RMS(Int)= 0.00000520 Iteration 2 RMS(Cart)= 0.00000506 RMS(Int)= 0.00000134 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000134 Iteration 1 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06266 -0.00000 0.00000 -0.00001 -0.00001 2.06265 R2 2.91523 0.00004 0.00000 0.00015 0.00015 2.91539 R3 2.06266 0.00007 0.00000 0.00022 0.00022 2.06288 R4 2.06266 -0.00008 0.00000 -0.00024 -0.00024 2.06242 R5 2.06266 -0.00000 0.00000 -0.00001 -0.00001 2.06265 R6 2.06266 0.00007 0.00000 0.00022 0.00022 2.06288 R7 2.06266 -0.00008 0.00000 -0.00024 -0.00024 2.06242 A1 1.95089 -0.00000 0.00000 -0.00003 -0.00004 1.95085 A2 1.86582 0.00011 0.00000 0.00223 0.00222 1.86804 A3 1.87160 -0.00010 0.00000 -0.00215 -0.00215 1.86945 A4 1.94933 0.00012 0.00000 0.00154 0.00154 1.95087 A5 1.95245 -0.00012 0.00000 -0.00160 -0.00160 1.95085 A6 1.86871 0.00000 0.00000 0.00004 0.00004 1.86875 A7 1.95089 -0.00000 0.00000 -0.00003 -0.00004 1.95086 A8 1.94932 0.00012 0.00000 0.00154 0.00154 1.95087 A9 1.95245 -0.00012 0.00000 -0.00160 -0.00160 1.95085 A10 1.86582 0.00011 0.00000 0.00223 0.00222 1.86804 A11 1.87160 -0.00010 0.00000 -0.00215 -0.00215 1.86945 A12 1.86872 0.00000 0.00000 0.00004 0.00004 1.86875 D1 0.00872 -0.00029 0.00000 0.00000 0.00000 0.00872 D2 2.09834 -0.00007 0.00000 0.00388 0.00388 2.10222 D3 -2.09046 -0.00007 0.00000 0.00390 0.00390 -2.08656 D4 2.09834 -0.00007 0.00000 0.00388 0.00388 2.10222 D5 -2.09523 0.00015 0.00000 0.00777 0.00777 -2.08747 D6 -0.00084 0.00015 0.00000 0.00778 0.00778 0.00694 D7 -2.09046 -0.00007 0.00000 0.00389 0.00389 -2.08656 D8 -0.00084 0.00015 0.00000 0.00778 0.00778 0.00694 D9 2.09355 0.00015 0.00000 0.00779 0.00779 2.10134 Item Value Threshold Converged? Maximum Force 0.000124 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.005845 0.001800 NO RMS Displacement 0.002540 0.001200 NO Predicted change in Energy=-2.712635D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000183 -0.004198 0.000016 2 6 0 -0.000053 0.000147 1.091514 3 6 0 1.432492 -0.000146 1.664151 4 1 0 2.184718 0.004198 0.873249 5 1 0 -0.565521 -0.875929 1.414609 6 1 0 -0.562812 0.879703 1.409017 7 1 0 1.619431 0.875930 2.288007 8 1 0 1.621323 -0.879702 2.282089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091507 0.000000 3 C 2.195648 1.542756 0.000000 4 H 2.352616 2.195650 1.091507 0.000000 5 H 1.755281 1.091629 2.195751 2.937943 0.000000 6 H 1.755998 1.091386 2.195556 2.932998 1.755642 7 H 2.937940 2.195750 1.091628 1.755279 2.933573 8 H 2.932995 2.195555 1.091386 1.755996 2.352620 6 7 8 6 H 0.000000 7 H 2.352620 0.000000 8 H 2.937380 1.755643 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.3450638 19.6232804 19.6232485 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0428724997 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.67D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000001 -0.000974 0.000004 Rot= 1.000000 0.000081 0.000000 -0.000203 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8541250820 A.U. after 6 cycles NFock= 6 Conv=0.20D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000003607 0.000049650 0.000001371 2 6 -0.000017590 -0.000187029 -0.000006884 3 6 0.000017445 0.000187041 0.000007238 4 1 -0.000003489 -0.000049631 -0.000001333 5 1 0.000037198 0.000072502 0.000046029 6 1 -0.000029815 0.000071775 -0.000043415 7 1 -0.000058785 -0.000072519 0.000007778 8 1 0.000051430 -0.000071790 -0.000010783 ------------------------------------------------------------------- Cartesian Forces: Max 0.000187041 RMS 0.000067395 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000063835 RMS 0.000035227 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 2 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.42D-06 DEPred=-2.71D-06 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 1.82D-02 DXNew= 5.0454D-01 5.4640D-02 Trust test= 1.26D+00 RLast= 1.82D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01069 0.05287 0.05289 0.05291 0.15994 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16783 Eigenvalues --- 0.28283 0.34635 0.34636 0.34636 0.34636 Eigenvalues --- 0.34636 0.362561000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.36480185D-07 EMin= 1.06920008D-02 Quartic linear search produced a step of 0.35686. Iteration 1 RMS(Cart)= 0.00117360 RMS(Int)= 0.00000124 Iteration 2 RMS(Cart)= 0.00000105 RMS(Int)= 0.00000064 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000064 Iteration 1 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06265 -0.00000 -0.00001 -0.00000 -0.00001 2.06264 R2 2.91539 0.00001 0.00005 -0.00001 0.00004 2.91543 R3 2.06288 -0.00006 0.00008 -0.00031 -0.00024 2.06264 R4 2.06242 0.00006 -0.00009 0.00031 0.00022 2.06264 R5 2.06265 -0.00000 -0.00001 -0.00000 -0.00001 2.06264 R6 2.06288 -0.00006 0.00008 -0.00031 -0.00024 2.06264 R7 2.06242 0.00006 -0.00009 0.00031 0.00022 2.06264 A1 1.95085 -0.00000 -0.00001 -0.00002 -0.00003 1.95082 A2 1.86804 0.00005 0.00079 0.00051 0.00130 1.86935 A3 1.86945 -0.00004 -0.00077 -0.00046 -0.00123 1.86822 A4 1.95087 -0.00003 0.00055 -0.00034 0.00021 1.95108 A5 1.95085 0.00003 -0.00057 0.00029 -0.00028 1.95058 A6 1.86875 0.00000 0.00001 0.00002 0.00003 1.86878 A7 1.95086 -0.00000 -0.00001 -0.00002 -0.00003 1.95082 A8 1.95087 -0.00003 0.00055 -0.00034 0.00021 1.95108 A9 1.95085 0.00003 -0.00057 0.00030 -0.00028 1.95057 A10 1.86804 0.00005 0.00079 0.00051 0.00130 1.86934 A11 1.86945 -0.00004 -0.00077 -0.00046 -0.00123 1.86822 A12 1.86875 0.00000 0.00001 0.00002 0.00003 1.86879 D1 0.00872 -0.00003 0.00000 0.00000 0.00000 0.00873 D2 2.10222 0.00000 0.00139 0.00040 0.00179 2.10401 D3 -2.08656 0.00000 0.00139 0.00040 0.00179 -2.08477 D4 2.10222 0.00000 0.00139 0.00040 0.00179 2.10401 D5 -2.08747 0.00004 0.00277 0.00081 0.00358 -2.08388 D6 0.00694 0.00004 0.00278 0.00080 0.00358 0.01052 D7 -2.08656 0.00000 0.00139 0.00040 0.00179 -2.08477 D8 0.00694 0.00004 0.00278 0.00080 0.00358 0.01051 D9 2.10134 0.00004 0.00278 0.00080 0.00358 2.10492 Item Value Threshold Converged? Maximum Force 0.000064 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.002735 0.001800 NO RMS Displacement 0.001174 0.001200 YES Predicted change in Energy=-4.229760D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000207 -0.004745 0.000018 2 6 0 -0.000064 -0.000212 1.091512 3 6 0 1.432502 0.000212 1.664157 4 1 0 2.184699 0.004745 0.873234 5 1 0 -0.565856 -0.875386 1.416056 6 1 0 -0.562440 0.880248 1.407590 7 1 0 1.618676 0.875387 2.289286 8 1 0 1.622037 -0.880248 2.280799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091503 0.000000 3 C 2.195644 1.542780 0.000000 4 H 2.352573 2.195646 1.091503 0.000000 5 H 1.756021 1.091503 2.195828 2.938510 0.000000 6 H 1.755291 1.091504 2.195469 2.932373 1.755658 7 H 2.938507 2.195827 1.091503 1.756019 2.932561 8 H 2.932371 2.195468 1.091504 1.755289 2.352590 6 7 8 6 H 0.000000 7 H 2.352590 0.000000 8 H 2.938329 1.755658 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.3435653 19.6231354 19.6231241 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0427699727 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.67D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000001 -0.000332 0.000002 Rot= 1.000000 0.000028 0.000000 -0.000069 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8541255173 A.U. after 5 cycles NFock= 5 Conv=0.54D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000000351 -0.000093791 0.000000472 2 6 -0.000000831 0.000122733 -0.000001179 3 6 0.000001382 -0.000122744 -0.000000208 4 1 -0.000000015 0.000093788 0.000000751 5 1 0.000008074 0.000011777 -0.000002672 6 1 -0.000008300 0.000011510 0.000002553 7 1 -0.000004108 -0.000011772 -0.000007399 8 1 0.000004149 -0.000011501 0.000007681 ------------------------------------------------------------------- Cartesian Forces: Max 0.000122744 RMS 0.000044984 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000074911 RMS 0.000022712 Search for a local minimum. Step number 3 out of a maximum of 38 on scan point 2 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -4.35D-07 DEPred=-4.23D-07 R= 1.03D+00 Trust test= 1.03D+00 RLast= 8.42D-03 DXMaxT set to 3.00D-01 ITU= 0 1 0 Eigenvalues --- 0.01064 0.05287 0.05289 0.05292 0.15996 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16749 Eigenvalues --- 0.28278 0.34634 0.34636 0.34636 0.34636 Eigenvalues --- 0.34636 0.358701000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.25692548D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.02083 -0.02083 Iteration 1 RMS(Cart)= 0.00002780 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06264 -0.00000 -0.00000 -0.00000 -0.00000 2.06264 R2 2.91543 0.00000 0.00000 0.00001 0.00001 2.91544 R3 2.06264 -0.00001 -0.00000 -0.00004 -0.00004 2.06260 R4 2.06264 0.00001 0.00000 0.00004 0.00004 2.06269 R5 2.06264 -0.00000 -0.00000 -0.00000 -0.00000 2.06264 R6 2.06264 -0.00001 -0.00000 -0.00004 -0.00004 2.06260 R7 2.06264 0.00001 0.00000 0.00004 0.00004 2.06268 A1 1.95082 0.00000 -0.00000 0.00000 0.00000 1.95083 A2 1.86935 -0.00002 0.00003 0.00000 0.00003 1.86937 A3 1.86822 0.00002 -0.00003 -0.00000 -0.00003 1.86819 A4 1.95108 -0.00002 0.00000 -0.00001 -0.00000 1.95108 A5 1.95058 0.00002 -0.00001 0.00001 0.00000 1.95058 A6 1.86878 -0.00000 0.00000 -0.00000 -0.00000 1.86878 A7 1.95082 0.00000 -0.00000 0.00000 0.00000 1.95083 A8 1.95108 -0.00002 0.00000 -0.00001 -0.00000 1.95108 A9 1.95057 0.00002 -0.00001 0.00001 0.00000 1.95058 A10 1.86934 -0.00002 0.00003 0.00000 0.00003 1.86937 A11 1.86822 0.00002 -0.00003 -0.00000 -0.00003 1.86819 A12 1.86879 -0.00000 0.00000 -0.00000 -0.00000 1.86878 D1 0.00873 0.00007 0.00000 0.00000 0.00000 0.00873 D2 2.10401 0.00003 0.00004 0.00000 0.00004 2.10405 D3 -2.08477 0.00003 0.00004 -0.00000 0.00003 -2.08474 D4 2.10401 0.00003 0.00004 0.00000 0.00004 2.10405 D5 -2.08388 -0.00001 0.00007 0.00000 0.00008 -2.08381 D6 0.01052 -0.00001 0.00007 -0.00000 0.00007 0.01059 D7 -2.08477 0.00003 0.00004 -0.00000 0.00003 -2.08474 D8 0.01051 -0.00001 0.00007 -0.00000 0.00007 0.01059 D9 2.10492 -0.00001 0.00007 -0.00001 0.00007 2.10498 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000052 0.001800 YES RMS Displacement 0.000028 0.001200 YES Predicted change in Energy=-1.468340D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0915 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5428 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0915 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0915 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0915 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0915 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0915 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.7739 -DE/DX = 0.0 ! ! A2 A(1,2,5) 107.1056 -DE/DX = 0.0 ! ! A3 A(1,2,6) 107.0411 -DE/DX = 0.0 ! ! A4 A(3,2,5) 111.7887 -DE/DX = 0.0 ! ! A5 A(3,2,6) 111.7598 -DE/DX = 0.0 ! ! A6 A(5,2,6) 107.0735 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.774 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.7886 -DE/DX = 0.0 ! ! A9 A(2,3,8) 111.7597 -DE/DX = 0.0 ! ! A10 A(4,3,7) 107.1055 -DE/DX = 0.0 ! ! A11 A(4,3,8) 107.041 -DE/DX = 0.0 ! ! A12 A(7,3,8) 107.0736 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 0.4999 -DE/DX = 0.0001 ! ! D2 D(1,2,3,7) 120.551 -DE/DX = 0.0 ! ! D3 D(1,2,3,8) -119.4486 -DE/DX = 0.0 ! ! D4 D(5,2,3,4) 120.5511 -DE/DX = 0.0 ! ! D5 D(5,2,3,7) -119.3978 -DE/DX = 0.0 ! ! D6 D(5,2,3,8) 0.6026 -DE/DX = 0.0 ! ! D7 D(6,2,3,4) -119.4486 -DE/DX = 0.0 ! ! D8 D(6,2,3,7) 0.6025 -DE/DX = 0.0 ! ! D9 D(6,2,3,8) 120.6028 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00067747 RMS(Int)= 0.00126375 Iteration 2 RMS(Cart)= 0.00000157 RMS(Int)= 0.00126374 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126374 Iteration 1 RMS(Cart)= 0.00039766 RMS(Int)= 0.00074179 Iteration 2 RMS(Cart)= 0.00023344 RMS(Int)= 0.00082682 Iteration 3 RMS(Cart)= 0.00013704 RMS(Int)= 0.00094139 Iteration 4 RMS(Cart)= 0.00008045 RMS(Int)= 0.00102370 Iteration 5 RMS(Cart)= 0.00004723 RMS(Int)= 0.00107595 Iteration 6 RMS(Cart)= 0.00002772 RMS(Int)= 0.00110778 Iteration 7 RMS(Cart)= 0.00001627 RMS(Int)= 0.00112682 Iteration 8 RMS(Cart)= 0.00000955 RMS(Int)= 0.00113811 Iteration 9 RMS(Cart)= 0.00000561 RMS(Int)= 0.00114478 Iteration 10 RMS(Cart)= 0.00000329 RMS(Int)= 0.00114871 Iteration 11 RMS(Cart)= 0.00000193 RMS(Int)= 0.00115102 Iteration 12 RMS(Cart)= 0.00000113 RMS(Int)= 0.00115238 Iteration 13 RMS(Cart)= 0.00000067 RMS(Int)= 0.00115317 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000182 -0.007350 0.000029 2 6 0 -0.000061 0.000979 1.091501 3 6 0 1.432507 -0.000979 1.664147 4 1 0 2.184709 0.007350 0.873259 5 1 0 -0.565618 -0.874294 1.416113 6 1 0 -0.562669 0.881337 1.407527 7 1 0 1.618464 0.874295 2.289163 8 1 0 1.622246 -0.881337 2.280911 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091504 0.000000 3 C 2.195651 1.542783 0.000000 4 H 2.352637 2.195653 1.091504 0.000000 5 H 1.754143 1.091481 2.194699 2.938755 0.000000 6 H 1.757162 1.091526 2.196603 2.932129 1.755655 7 H 2.938753 2.194698 1.091481 1.754141 2.930869 8 H 2.932127 2.196602 1.091526 1.757160 2.352588 6 7 8 6 H 0.000000 7 H 2.352588 0.000000 8 H 2.940012 1.755656 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.3437513 19.6231094 19.6229777 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0427243102 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.67D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000004 0.001103 -0.000010 Rot= 1.000000 -0.000092 -0.000000 0.000230 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8541240834 A.U. after 5 cycles NFock= 5 Conv=0.66D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000001052 0.000213235 -0.000001808 2 6 -0.000000158 -0.000545810 0.000001428 3 6 -0.000000906 0.000545794 0.000001224 4 1 0.000000543 -0.000213222 -0.000001870 5 1 -0.000117397 0.000030731 0.000141353 6 1 0.000117891 0.000029125 -0.000140681 7 1 -0.000012488 -0.000030731 0.000183437 8 1 0.000011463 -0.000029123 -0.000183084 ------------------------------------------------------------------- Cartesian Forces: Max 0.000545810 RMS 0.000185432 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000212354 RMS 0.000090493 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 3 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01064 0.05276 0.05289 0.05303 0.15997 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16749 Eigenvalues --- 0.28278 0.34634 0.34636 0.34636 0.34636 Eigenvalues --- 0.34636 0.358701000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.62165309D-06 EMin= 1.06364348D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00366090 RMS(Int)= 0.00001082 Iteration 2 RMS(Cart)= 0.00001045 RMS(Int)= 0.00000241 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000241 Iteration 1 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06264 0.00000 0.00000 -0.00001 -0.00001 2.06264 R2 2.91544 -0.00000 0.00000 0.00005 0.00005 2.91549 R3 2.06260 0.00008 0.00000 -0.00012 -0.00012 2.06248 R4 2.06269 -0.00008 0.00000 0.00011 0.00011 2.06279 R5 2.06264 0.00000 0.00000 -0.00001 -0.00001 2.06264 R6 2.06260 0.00008 0.00000 -0.00012 -0.00012 2.06248 R7 2.06268 -0.00008 0.00000 0.00011 0.00011 2.06279 A1 1.95083 0.00000 0.00000 -0.00003 -0.00003 1.95080 A2 1.86648 0.00008 0.00000 0.00350 0.00349 1.86997 A3 1.87108 -0.00008 0.00000 -0.00342 -0.00342 1.86765 A4 1.94952 0.00011 0.00000 0.00176 0.00175 1.95127 A5 1.95214 -0.00011 0.00000 -0.00182 -0.00182 1.95032 A6 1.86878 0.00000 0.00000 0.00004 0.00004 1.86882 A7 1.95083 0.00000 0.00000 -0.00003 -0.00003 1.95080 A8 1.94951 0.00011 0.00000 0.00175 0.00175 1.95127 A9 1.95214 -0.00011 0.00000 -0.00182 -0.00182 1.95032 A10 1.86648 0.00008 0.00000 0.00350 0.00349 1.86997 A11 1.87108 -0.00008 0.00000 -0.00342 -0.00342 1.86765 A12 1.86878 0.00000 0.00000 0.00004 0.00004 1.86882 D1 0.01745 -0.00021 0.00000 0.00000 0.00000 0.01745 D2 2.10799 -0.00003 0.00000 0.00566 0.00566 2.11365 D3 -2.08080 -0.00003 0.00000 0.00567 0.00567 -2.07513 D4 2.10799 -0.00003 0.00000 0.00566 0.00566 2.11366 D5 -2.08465 0.00014 0.00000 0.01132 0.01132 -2.07333 D6 0.00975 0.00014 0.00000 0.01132 0.01132 0.02107 D7 -2.08080 -0.00003 0.00000 0.00567 0.00567 -2.07513 D8 0.00975 0.00014 0.00000 0.01132 0.01132 0.02107 D9 2.10414 0.00014 0.00000 0.01133 0.01133 2.11547 Item Value Threshold Converged? Maximum Force 0.000124 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.008194 0.001800 NO RMS Displacement 0.003661 0.001200 NO Predicted change in Energy=-3.811644D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000212 -0.009497 0.000047 2 6 0 -0.000080 -0.000428 1.091509 3 6 0 1.432516 0.000429 1.664166 4 1 0 2.184675 0.009497 0.873251 5 1 0 -0.567475 -0.872870 1.420295 6 1 0 -0.560781 0.882708 1.403338 7 1 0 1.616927 0.872871 2.293471 8 1 0 1.623767 -0.882708 2.276575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091500 0.000000 3 C 2.195651 1.542812 0.000000 4 H 2.352599 2.195653 1.091499 0.000000 5 H 1.756356 1.091417 2.195925 2.941455 0.000000 6 H 1.754985 1.091583 2.195377 2.929338 1.755673 7 H 2.941452 2.195923 1.091416 1.756354 2.929447 8 H 2.929336 2.195377 1.091583 1.754984 2.352626 6 7 8 6 H 0.000000 7 H 2.352626 0.000000 8 H 2.941341 1.755674 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.3421614 19.6228425 19.6227738 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0425519465 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.67D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000005 -0.001303 0.000014 Rot= 1.000000 0.000109 0.000000 -0.000272 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8541279306 A.U. after 6 cycles NFock= 6 Conv=0.25D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000002757 -0.000188986 -0.000000114 2 6 0.000022353 0.000316984 0.000006055 3 6 -0.000020399 -0.000316977 -0.000010957 4 1 0.000002125 0.000188973 0.000001986 5 1 -0.000016597 -0.000017186 0.000006496 6 1 0.000010075 -0.000016145 -0.000007479 7 1 0.000007451 0.000017190 0.000016251 8 1 -0.000002250 0.000016147 -0.000012239 ------------------------------------------------------------------- Cartesian Forces: Max 0.000316984 RMS 0.000107147 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000148314 RMS 0.000044564 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 3 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.85D-06 DEPred=-3.81D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.65D-02 DXNew= 5.0454D-01 7.9483D-02 Trust test= 1.01D+00 RLast= 2.65D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01059 0.05284 0.05290 0.05296 0.15997 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16740 Eigenvalues --- 0.28279 0.34633 0.34636 0.34636 0.34636 Eigenvalues --- 0.34636 0.357021000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.05925830D-02 Quartic linear search produced a step of 0.01045. Iteration 1 RMS(Cart)= 0.00004356 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Iteration 1 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06264 0.00000 -0.00000 0.00000 0.00000 2.06264 R2 2.91549 -0.00001 0.00000 -0.00005 -0.00005 2.91544 R3 2.06248 0.00002 -0.00000 0.00007 0.00007 2.06255 R4 2.06279 -0.00002 0.00000 -0.00006 -0.00005 2.06274 R5 2.06264 0.00000 -0.00000 0.00000 0.00000 2.06264 R6 2.06248 0.00002 -0.00000 0.00007 0.00007 2.06254 R7 2.06279 -0.00002 0.00000 -0.00006 -0.00005 2.06274 A1 1.95080 0.00000 -0.00000 0.00001 0.00001 1.95081 A2 1.86997 -0.00005 0.00004 -0.00003 0.00001 1.86998 A3 1.86765 0.00005 -0.00004 -0.00000 -0.00004 1.86762 A4 1.95127 -0.00002 0.00002 0.00002 0.00004 1.95131 A5 1.95032 0.00003 -0.00002 0.00001 -0.00001 1.95031 A6 1.86882 -0.00000 0.00000 -0.00002 -0.00002 1.86880 A7 1.95080 0.00000 -0.00000 0.00001 0.00001 1.95081 A8 1.95127 -0.00002 0.00002 0.00002 0.00004 1.95131 A9 1.95032 0.00003 -0.00002 0.00001 -0.00001 1.95031 A10 1.86997 -0.00005 0.00004 -0.00003 0.00001 1.86998 A11 1.86765 0.00005 -0.00004 -0.00000 -0.00004 1.86761 A12 1.86882 -0.00000 0.00000 -0.00002 -0.00002 1.86880 D1 0.01745 0.00015 0.00000 0.00000 0.00000 0.01745 D2 2.11365 0.00007 0.00006 -0.00001 0.00005 2.11370 D3 -2.07513 0.00007 0.00006 -0.00001 0.00005 -2.07508 D4 2.11366 0.00007 0.00006 -0.00001 0.00005 2.11371 D5 -2.07333 -0.00001 0.00012 -0.00002 0.00010 -2.07323 D6 0.02107 -0.00001 0.00012 -0.00002 0.00010 0.02117 D7 -2.07513 0.00007 0.00006 -0.00001 0.00005 -2.07508 D8 0.02107 -0.00001 0.00012 -0.00002 0.00010 0.02117 D9 2.11547 -0.00001 0.00012 -0.00002 0.00009 2.11556 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000110 0.001800 YES RMS Displacement 0.000044 0.001200 YES Predicted change in Energy=-4.211189D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0915 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5428 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0914 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0916 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0915 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0914 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0916 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.7724 -DE/DX = 0.0 ! ! A2 A(1,2,5) 107.1416 -DE/DX = -0.0001 ! ! A3 A(1,2,6) 107.0087 -DE/DX = 0.0 ! ! A4 A(3,2,5) 111.7994 -DE/DX = 0.0 ! ! A5 A(3,2,6) 111.7453 -DE/DX = 0.0 ! ! A6 A(5,2,6) 107.0754 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.7725 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.7994 -DE/DX = 0.0 ! ! A9 A(2,3,8) 111.7453 -DE/DX = 0.0 ! ! A10 A(4,3,7) 107.1415 -DE/DX = -0.0001 ! ! A11 A(4,3,8) 107.0086 -DE/DX = 0.0 ! ! A12 A(7,3,8) 107.0755 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 0.9998 -DE/DX = 0.0001 ! ! D2 D(1,2,3,7) 121.1034 -DE/DX = 0.0001 ! ! D3 D(1,2,3,8) -118.8963 -DE/DX = 0.0001 ! ! D4 D(5,2,3,4) 121.1035 -DE/DX = 0.0001 ! ! D5 D(5,2,3,7) -118.7929 -DE/DX = 0.0 ! ! D6 D(5,2,3,8) 1.2074 -DE/DX = 0.0 ! ! D7 D(6,2,3,4) -118.8963 -DE/DX = 0.0001 ! ! D8 D(6,2,3,7) 1.2073 -DE/DX = 0.0 ! ! D9 D(6,2,3,8) 121.2075 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00067762 RMS(Int)= 0.00126400 Iteration 2 RMS(Cart)= 0.00000157 RMS(Int)= 0.00126400 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126400 Iteration 1 RMS(Cart)= 0.00039770 RMS(Int)= 0.00074184 Iteration 2 RMS(Cart)= 0.00023347 RMS(Int)= 0.00082689 Iteration 3 RMS(Cart)= 0.00013706 RMS(Int)= 0.00094147 Iteration 4 RMS(Cart)= 0.00008046 RMS(Int)= 0.00102378 Iteration 5 RMS(Cart)= 0.00004723 RMS(Int)= 0.00107604 Iteration 6 RMS(Cart)= 0.00002773 RMS(Int)= 0.00110787 Iteration 7 RMS(Cart)= 0.00001628 RMS(Int)= 0.00112691 Iteration 8 RMS(Cart)= 0.00000956 RMS(Int)= 0.00113820 Iteration 9 RMS(Cart)= 0.00000561 RMS(Int)= 0.00114487 Iteration 10 RMS(Cart)= 0.00000329 RMS(Int)= 0.00114880 Iteration 11 RMS(Cart)= 0.00000193 RMS(Int)= 0.00115111 Iteration 12 RMS(Cart)= 0.00000113 RMS(Int)= 0.00115247 Iteration 13 RMS(Cart)= 0.00000067 RMS(Int)= 0.00115327 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000181 -0.012106 0.000071 2 6 0 -0.000062 0.000761 1.091498 3 6 0 1.432509 -0.000760 1.664145 4 1 0 2.184681 0.012106 0.873291 5 1 0 -0.567286 -0.871807 1.420359 6 1 0 -0.560954 0.883764 1.403260 7 1 0 1.616746 0.871808 2.293388 8 1 0 1.623946 -0.883764 2.276638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091503 0.000000 3 C 2.195640 1.542785 0.000000 4 H 2.352687 2.195642 1.091503 0.000000 5 H 1.754515 1.091452 2.194843 2.941753 0.000000 6 H 1.756814 1.091554 2.196438 2.929021 1.755666 7 H 2.941750 2.194842 1.091451 1.754513 2.927862 8 H 2.929019 2.196438 1.091554 1.756812 2.352627 6 7 8 6 H 0.000000 7 H 2.352626 0.000000 8 H 2.942912 1.755667 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.3427417 19.6232465 19.6230759 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0427599860 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.67D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000007 0.001101 -0.000016 Rot= 1.000000 -0.000092 -0.000000 0.000230 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8541281036 A.U. after 5 cycles NFock= 5 Conv=0.56D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000000478 0.000117125 -0.000002374 2 6 0.000007243 -0.000395371 0.000004836 3 6 -0.000008618 0.000395358 -0.000001409 4 1 0.000002042 -0.000117118 -0.000001226 5 1 -0.000120087 0.000029472 0.000141467 6 1 0.000118468 0.000026089 -0.000142134 7 1 -0.000010616 -0.000029470 0.000185370 8 1 0.000012046 -0.000026085 -0.000184528 ------------------------------------------------------------------- Cartesian Forces: Max 0.000395371 RMS 0.000141519 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000137197 RMS 0.000077295 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 4 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01059 0.05279 0.05290 0.05300 0.15998 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16740 Eigenvalues --- 0.28279 0.34633 0.34636 0.34636 0.34636 Eigenvalues --- 0.34636 0.357021000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.71047355D-06 EMin= 1.05922468D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00369429 RMS(Int)= 0.00001096 Iteration 2 RMS(Cart)= 0.00001063 RMS(Int)= 0.00000246 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000246 Iteration 1 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000072 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06264 0.00000 0.00000 -0.00000 -0.00000 2.06264 R2 2.91544 -0.00001 0.00000 -0.00001 -0.00001 2.91543 R3 2.06255 0.00008 0.00000 -0.00005 -0.00005 2.06250 R4 2.06274 -0.00008 0.00000 0.00005 0.00005 2.06278 R5 2.06264 0.00000 0.00000 -0.00000 -0.00000 2.06264 R6 2.06254 0.00008 0.00000 -0.00005 -0.00005 2.06250 R7 2.06274 -0.00008 0.00000 0.00005 0.00005 2.06278 A1 1.95081 0.00000 0.00000 -0.00001 -0.00001 1.95080 A2 1.86709 0.00006 0.00000 0.00349 0.00349 1.87058 A3 1.87051 -0.00006 0.00000 -0.00346 -0.00347 1.86704 A4 1.94975 0.00009 0.00000 0.00180 0.00180 1.95155 A5 1.95188 -0.00009 0.00000 -0.00182 -0.00182 1.95006 A6 1.86880 -0.00000 0.00000 0.00001 0.00002 1.86881 A7 1.95081 0.00000 0.00000 -0.00001 -0.00001 1.95080 A8 1.94974 0.00009 0.00000 0.00180 0.00180 1.95155 A9 1.95188 -0.00009 0.00000 -0.00182 -0.00182 1.95006 A10 1.86709 0.00006 0.00000 0.00349 0.00349 1.87058 A11 1.87050 -0.00006 0.00000 -0.00346 -0.00347 1.86704 A12 1.86880 -0.00000 0.00000 0.00001 0.00002 1.86882 D1 0.02617 -0.00014 0.00000 0.00000 0.00000 0.02618 D2 2.11765 0.00000 0.00000 0.00570 0.00570 2.12335 D3 -2.07114 0.00000 0.00000 0.00571 0.00571 -2.06543 D4 2.11765 0.00000 0.00000 0.00570 0.00570 2.12335 D5 -2.07407 0.00014 0.00000 0.01140 0.01140 -2.06266 D6 0.02033 0.00014 0.00000 0.01141 0.01141 0.03174 D7 -2.07114 0.00000 0.00000 0.00571 0.00571 -2.06543 D8 0.02033 0.00014 0.00000 0.01141 0.01141 0.03174 D9 2.11472 0.00014 0.00000 0.01142 0.01142 2.12614 Item Value Threshold Converged? Maximum Force 0.000124 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.008315 0.001800 NO RMS Displacement 0.003694 0.001200 NO Predicted change in Energy=-3.856378D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000212 -0.014267 0.000105 2 6 0 -0.000068 -0.000656 1.091523 3 6 0 1.432498 0.000656 1.664168 4 1 0 2.184635 0.014267 0.873294 5 1 0 -0.569195 -0.870366 1.424559 6 1 0 -0.559028 0.885095 1.399019 7 1 0 1.615234 0.870368 2.297747 8 1 0 1.625474 -0.885094 2.272238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091503 0.000000 3 C 2.195625 1.542780 0.000000 4 H 2.352653 2.195626 1.091502 0.000000 5 H 1.756758 1.091428 2.196103 2.944495 0.000000 6 H 1.754583 1.091579 2.195156 2.926160 1.755676 7 H 2.944492 2.196101 1.091427 1.756756 2.926490 8 H 2.926158 2.195155 1.091578 1.754582 2.352732 6 7 8 6 H 0.000000 7 H 2.352731 0.000000 8 H 2.944169 1.755677 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.3419966 19.6234597 19.6232842 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0428561896 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.67D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000009 -0.001312 0.000025 Rot= 1.000000 0.000109 0.000000 -0.000274 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8541319598 A.U. after 6 cycles NFock= 6 Conv=0.20D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000002464 -0.000288492 0.000002671 2 6 0.000013797 0.000442484 0.000000111 3 6 -0.000010110 -0.000442485 -0.000009359 4 1 0.000000001 0.000288475 0.000003799 5 1 -0.000003098 -0.000001670 0.000000546 6 1 -0.000000813 -0.000001020 -0.000000629 7 1 0.000001771 0.000001679 0.000002630 8 1 0.000000916 0.000001031 0.000000231 ------------------------------------------------------------------- Cartesian Forces: Max 0.000442485 RMS 0.000152543 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000228166 RMS 0.000067129 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 4 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.86D-06 DEPred=-3.86D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.67D-02 DXNew= 5.0454D-01 8.0091D-02 Trust test= 1.00D+00 RLast= 2.67D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01060 0.05281 0.05290 0.05299 0.15996 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16739 Eigenvalues --- 0.28278 0.34633 0.34636 0.34636 0.34636 Eigenvalues --- 0.34636 0.356871000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.05992735D-02 Quartic linear search produced a step of 0.00100. Iteration 1 RMS(Cart)= 0.00000616 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06264 0.00000 -0.00000 0.00000 0.00000 2.06264 R2 2.91543 -0.00001 -0.00000 -0.00003 -0.00003 2.91540 R3 2.06250 0.00000 -0.00000 0.00001 0.00001 2.06251 R4 2.06278 -0.00000 0.00000 -0.00000 -0.00000 2.06278 R5 2.06264 0.00000 -0.00000 0.00000 0.00000 2.06264 R6 2.06250 0.00000 -0.00000 0.00001 0.00001 2.06251 R7 2.06278 -0.00000 0.00000 -0.00000 -0.00000 2.06278 A1 1.95080 0.00000 -0.00000 0.00001 0.00001 1.95081 A2 1.87058 -0.00008 0.00000 -0.00001 -0.00000 1.87057 A3 1.86704 0.00007 -0.00000 -0.00001 -0.00001 1.86703 A4 1.95155 -0.00004 0.00000 0.00001 0.00001 1.95156 A5 1.95006 0.00004 -0.00000 0.00001 0.00001 1.95006 A6 1.86881 -0.00000 0.00000 -0.00001 -0.00001 1.86880 A7 1.95080 0.00000 -0.00000 0.00001 0.00001 1.95081 A8 1.95155 -0.00004 0.00000 0.00001 0.00001 1.95156 A9 1.95006 0.00004 -0.00000 0.00001 0.00001 1.95006 A10 1.87058 -0.00008 0.00000 -0.00001 -0.00000 1.87057 A11 1.86704 0.00007 -0.00000 -0.00001 -0.00001 1.86703 A12 1.86882 -0.00000 0.00000 -0.00001 -0.00001 1.86880 D1 0.02618 0.00023 0.00000 0.00000 0.00000 0.02618 D2 2.12335 0.00010 0.00001 0.00000 0.00001 2.12336 D3 -2.06543 0.00010 0.00001 -0.00000 0.00000 -2.06543 D4 2.12335 0.00010 0.00001 0.00000 0.00001 2.12336 D5 -2.06266 -0.00002 0.00001 0.00000 0.00002 -2.06265 D6 0.03174 -0.00002 0.00001 -0.00000 0.00001 0.03175 D7 -2.06543 0.00010 0.00001 -0.00000 0.00000 -2.06543 D8 0.03174 -0.00002 0.00001 -0.00000 0.00001 0.03175 D9 2.12614 -0.00002 0.00001 -0.00001 0.00000 2.12614 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000015 0.001800 YES RMS Displacement 0.000006 0.001200 YES Predicted change in Energy=-8.960303D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0915 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5428 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0914 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0916 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0915 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0914 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0916 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.7724 -DE/DX = 0.0 ! ! A2 A(1,2,5) 107.1762 -DE/DX = -0.0001 ! ! A3 A(1,2,6) 106.9734 -DE/DX = 0.0001 ! ! A4 A(3,2,5) 111.8154 -DE/DX = 0.0 ! ! A5 A(3,2,6) 111.73 -DE/DX = 0.0 ! ! A6 A(5,2,6) 107.0752 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.7725 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.8153 -DE/DX = 0.0 ! ! A9 A(2,3,8) 111.73 -DE/DX = 0.0 ! ! A10 A(4,3,7) 107.1761 -DE/DX = -0.0001 ! ! A11 A(4,3,8) 106.9733 -DE/DX = 0.0001 ! ! A12 A(7,3,8) 107.0753 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 1.4998 -DE/DX = 0.0002 ! ! D2 D(1,2,3,7) 121.6589 -DE/DX = 0.0001 ! ! D3 D(1,2,3,8) -118.3406 -DE/DX = 0.0001 ! ! D4 D(5,2,3,4) 121.659 -DE/DX = 0.0001 ! ! D5 D(5,2,3,7) -118.182 -DE/DX = 0.0 ! ! D6 D(5,2,3,8) 1.8185 -DE/DX = 0.0 ! ! D7 D(6,2,3,4) -118.3406 -DE/DX = 0.0001 ! ! D8 D(6,2,3,7) 1.8184 -DE/DX = 0.0 ! ! D9 D(6,2,3,8) 121.8189 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00067764 RMS(Int)= 0.00126400 Iteration 2 RMS(Cart)= 0.00000157 RMS(Int)= 0.00126400 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126400 Iteration 1 RMS(Cart)= 0.00039772 RMS(Int)= 0.00074185 Iteration 2 RMS(Cart)= 0.00023348 RMS(Int)= 0.00082689 Iteration 3 RMS(Cart)= 0.00013706 RMS(Int)= 0.00094147 Iteration 4 RMS(Cart)= 0.00008046 RMS(Int)= 0.00102379 Iteration 5 RMS(Cart)= 0.00004723 RMS(Int)= 0.00107605 Iteration 6 RMS(Cart)= 0.00002773 RMS(Int)= 0.00110787 Iteration 7 RMS(Cart)= 0.00001628 RMS(Int)= 0.00112692 Iteration 8 RMS(Cart)= 0.00000956 RMS(Int)= 0.00113821 Iteration 9 RMS(Cart)= 0.00000561 RMS(Int)= 0.00114488 Iteration 10 RMS(Cart)= 0.00000329 RMS(Int)= 0.00114881 Iteration 11 RMS(Cart)= 0.00000193 RMS(Int)= 0.00115112 Iteration 12 RMS(Cart)= 0.00000113 RMS(Int)= 0.00115248 Iteration 13 RMS(Cart)= 0.00000067 RMS(Int)= 0.00115328 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000170 -0.016861 0.000137 2 6 0 -0.000052 0.000542 1.091503 3 6 0 1.432500 -0.000542 1.664142 4 1 0 2.184644 0.016862 0.873346 5 1 0 -0.568961 -0.869298 1.424590 6 1 0 -0.559234 0.886159 1.398977 7 1 0 1.615043 0.869299 2.297608 8 1 0 1.625652 -0.886159 2.272350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091505 0.000000 3 C 2.195620 1.542765 0.000000 4 H 2.352776 2.195622 1.091504 0.000000 5 H 1.754886 1.091432 2.194987 2.944739 0.000000 6 H 1.756455 1.091578 2.196259 2.925890 1.755671 7 H 2.944735 2.194985 1.091432 1.754883 2.924850 8 H 2.925888 2.196259 1.091578 1.756454 2.352723 6 7 8 6 H 0.000000 7 H 2.352722 0.000000 8 H 2.945779 1.755671 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.3422517 19.6236508 19.6234877 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0429655314 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.67D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000010 0.001109 -0.000024 Rot= 1.000000 -0.000093 -0.000000 0.000232 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8541337369 A.U. after 5 cycles NFock= 5 Conv=0.67D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000000427 0.000021014 -0.000001209 2 6 0.000004826 -0.000250960 0.000003370 3 6 -0.000005861 0.000250947 -0.000000802 4 1 0.000001204 -0.000021013 -0.000000417 5 1 -0.000118284 0.000031574 0.000141075 6 1 0.000118511 0.000026451 -0.000141652 7 1 -0.000011651 -0.000031570 0.000183839 8 1 0.000011681 -0.000026444 -0.000184203 ------------------------------------------------------------------- Cartesian Forces: Max 0.000250960 RMS 0.000105338 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000129848 RMS 0.000068106 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 5 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01060 0.05282 0.05290 0.05297 0.15998 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16739 Eigenvalues --- 0.28278 0.34633 0.34636 0.34636 0.34636 Eigenvalues --- 0.34636 0.356871000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.70609828D-06 EMin= 1.05990731D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00369299 RMS(Int)= 0.00001096 Iteration 2 RMS(Cart)= 0.00001062 RMS(Int)= 0.00000246 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000246 Iteration 1 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000072 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06264 0.00000 0.00000 0.00000 0.00000 2.06265 R2 2.91540 -0.00001 0.00000 -0.00004 -0.00004 2.91537 R3 2.06251 0.00008 0.00000 -0.00004 -0.00004 2.06247 R4 2.06278 -0.00008 0.00000 0.00005 0.00005 2.06283 R5 2.06264 0.00000 0.00000 0.00000 0.00000 2.06265 R6 2.06251 0.00008 0.00000 -0.00004 -0.00004 2.06246 R7 2.06278 -0.00008 0.00000 0.00005 0.00005 2.06283 A1 1.95081 0.00000 0.00000 -0.00001 -0.00001 1.95079 A2 1.86768 0.00003 0.00000 0.00349 0.00348 1.87117 A3 1.86992 -0.00003 0.00000 -0.00347 -0.00347 1.86645 A4 1.94999 0.00008 0.00000 0.00181 0.00180 1.95180 A5 1.95163 -0.00008 0.00000 -0.00182 -0.00182 1.94981 A6 1.86880 -0.00000 0.00000 0.00001 0.00001 1.86881 A7 1.95081 0.00000 0.00000 -0.00001 -0.00001 1.95080 A8 1.94999 0.00008 0.00000 0.00181 0.00180 1.95180 A9 1.95163 -0.00008 0.00000 -0.00182 -0.00182 1.94981 A10 1.86768 0.00003 0.00000 0.00349 0.00348 1.87116 A11 1.86992 -0.00003 0.00000 -0.00347 -0.00347 1.86645 A12 1.86880 -0.00000 0.00000 0.00001 0.00001 1.86882 D1 0.03490 -0.00006 0.00000 0.00000 0.00000 0.03490 D2 2.12730 0.00003 0.00000 0.00570 0.00570 2.13300 D3 -2.06149 0.00003 0.00000 0.00571 0.00571 -2.05578 D4 2.12730 0.00003 0.00000 0.00570 0.00570 2.13300 D5 -2.06349 0.00013 0.00000 0.01140 0.01140 -2.05209 D6 0.03091 0.00013 0.00000 0.01141 0.01141 0.04231 D7 -2.06149 0.00003 0.00000 0.00571 0.00571 -2.05578 D8 0.03091 0.00013 0.00000 0.01141 0.01141 0.04231 D9 2.12530 0.00013 0.00000 0.01142 0.01141 2.13672 Item Value Threshold Converged? Maximum Force 0.000124 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.008327 0.001800 NO RMS Displacement 0.003693 0.001200 NO Predicted change in Energy=-3.854575D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000210 -0.019022 0.000184 2 6 0 -0.000056 -0.000874 1.091538 3 6 0 1.432478 0.000874 1.664170 4 1 0 2.184582 0.019022 0.873352 5 1 0 -0.570867 -0.867834 1.428778 6 1 0 -0.557306 0.887465 1.394729 7 1 0 1.613537 0.867835 2.301956 8 1 0 1.627184 -0.887465 2.267943 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091506 0.000000 3 C 2.195595 1.542745 0.000000 4 H 2.352733 2.195597 1.091505 0.000000 5 H 1.757127 1.091410 2.196237 2.947459 0.000000 6 H 1.754223 1.091603 2.194967 2.923008 1.755682 7 H 2.947456 2.196235 1.091409 1.757124 2.923458 8 H 2.923007 2.194967 1.091603 1.754222 2.352873 6 7 8 6 H 0.000000 7 H 2.352872 0.000000 8 H 2.947011 1.755682 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.3415256 19.6241796 19.6238517 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0431935562 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.67D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000013 -0.001311 0.000034 Rot= 1.000000 0.000109 -0.000000 -0.000274 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8541375903 A.U. after 6 cycles NFock= 6 Conv=0.19D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000002395 -0.000384366 0.000006100 2 6 0.000007367 0.000586103 -0.000005748 3 6 -0.000001416 -0.000586106 -0.000009169 4 1 -0.000002412 0.000384343 0.000006238 5 1 -0.000000914 -0.000000092 0.000000433 6 1 -0.000000716 0.000000330 0.000000280 7 1 0.000000266 0.000000105 0.000001040 8 1 0.000000218 -0.000000315 0.000000826 ------------------------------------------------------------------- Cartesian Forces: Max 0.000586106 RMS 0.000202357 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000304119 RMS 0.000089440 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 5 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.85D-06 DEPred=-3.85D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.67D-02 DXNew= 5.0454D-01 8.0060D-02 Trust test= 1.00D+00 RLast= 2.67D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01060 0.05278 0.05290 0.05302 0.15996 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16739 Eigenvalues --- 0.28277 0.34633 0.34636 0.34636 0.34636 Eigenvalues --- 0.34636 0.356871000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.06036398D-02 Quartic linear search produced a step of 0.00076. Iteration 1 RMS(Cart)= 0.00000435 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06265 0.00000 0.00000 0.00000 0.00000 2.06265 R2 2.91537 -0.00000 -0.00000 -0.00001 -0.00001 2.91535 R3 2.06247 0.00000 -0.00000 0.00000 0.00000 2.06247 R4 2.06283 0.00000 0.00000 0.00000 0.00000 2.06283 R5 2.06265 0.00000 0.00000 0.00000 0.00000 2.06265 R6 2.06246 0.00000 -0.00000 0.00000 0.00000 2.06247 R7 2.06283 0.00000 0.00000 0.00000 0.00000 2.06283 A1 1.95079 0.00000 -0.00000 0.00001 0.00001 1.95080 A2 1.87117 -0.00010 0.00000 0.00000 0.00000 1.87117 A3 1.86645 0.00010 -0.00000 0.00000 -0.00000 1.86645 A4 1.95180 -0.00005 0.00000 0.00000 0.00000 1.95180 A5 1.94981 0.00005 -0.00000 0.00000 -0.00000 1.94981 A6 1.86881 -0.00000 0.00000 -0.00001 -0.00001 1.86881 A7 1.95080 0.00000 -0.00000 0.00001 0.00001 1.95080 A8 1.95180 -0.00005 0.00000 0.00000 0.00000 1.95180 A9 1.94981 0.00005 -0.00000 0.00000 -0.00000 1.94981 A10 1.87116 -0.00010 0.00000 0.00000 0.00000 1.87116 A11 1.86645 0.00010 -0.00000 0.00000 -0.00000 1.86645 A12 1.86882 -0.00000 0.00000 -0.00001 -0.00001 1.86881 D1 0.03490 0.00030 0.00000 0.00000 0.00000 0.03490 D2 2.13300 0.00014 0.00000 0.00000 0.00001 2.13301 D3 -2.05578 0.00014 0.00000 -0.00000 0.00000 -2.05578 D4 2.13300 0.00014 0.00000 0.00000 0.00001 2.13301 D5 -2.05209 -0.00003 0.00001 0.00001 0.00002 -2.05207 D6 0.04231 -0.00003 0.00001 0.00000 0.00001 0.04232 D7 -2.05578 0.00014 0.00000 -0.00000 0.00000 -2.05578 D8 0.04231 -0.00003 0.00001 0.00000 0.00001 0.04232 D9 2.13672 -0.00003 0.00001 -0.00001 0.00000 2.13672 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000011 0.001800 YES RMS Displacement 0.000004 0.001200 YES Predicted change in Energy=-9.345844D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0915 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5427 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0914 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0916 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0915 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0914 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0916 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.7723 -DE/DX = 0.0 ! ! A2 A(1,2,5) 107.2099 -DE/DX = -0.0001 ! ! A3 A(1,2,6) 106.9396 -DE/DX = 0.0001 ! ! A4 A(3,2,5) 111.8297 -DE/DX = -0.0001 ! ! A5 A(3,2,6) 111.7158 -DE/DX = 0.0001 ! ! A6 A(5,2,6) 107.0752 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.7724 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.8296 -DE/DX = -0.0001 ! ! A9 A(2,3,8) 111.7158 -DE/DX = 0.0001 ! ! A10 A(4,3,7) 107.2097 -DE/DX = -0.0001 ! ! A11 A(4,3,8) 106.9396 -DE/DX = 0.0001 ! ! A12 A(7,3,8) 107.0753 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 1.9998 -DE/DX = 0.0003 ! ! D2 D(1,2,3,7) 122.2118 -DE/DX = 0.0001 ! ! D3 D(1,2,3,8) -117.7877 -DE/DX = 0.0001 ! ! D4 D(5,2,3,4) 122.212 -DE/DX = 0.0001 ! ! D5 D(5,2,3,7) -117.576 -DE/DX = 0.0 ! ! D6 D(5,2,3,8) 2.4244 -DE/DX = 0.0 ! ! D7 D(6,2,3,4) -117.7876 -DE/DX = 0.0001 ! ! D8 D(6,2,3,7) 2.4244 -DE/DX = 0.0 ! ! D9 D(6,2,3,8) 122.4248 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00067767 RMS(Int)= 0.00126401 Iteration 2 RMS(Cart)= 0.00000157 RMS(Int)= 0.00126401 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126401 Iteration 1 RMS(Cart)= 0.00039774 RMS(Int)= 0.00074185 Iteration 2 RMS(Cart)= 0.00023349 RMS(Int)= 0.00082690 Iteration 3 RMS(Cart)= 0.00013707 RMS(Int)= 0.00094148 Iteration 4 RMS(Cart)= 0.00008047 RMS(Int)= 0.00102380 Iteration 5 RMS(Cart)= 0.00004724 RMS(Int)= 0.00107606 Iteration 6 RMS(Cart)= 0.00002773 RMS(Int)= 0.00110788 Iteration 7 RMS(Cart)= 0.00001628 RMS(Int)= 0.00112692 Iteration 8 RMS(Cart)= 0.00000956 RMS(Int)= 0.00113822 Iteration 9 RMS(Cart)= 0.00000561 RMS(Int)= 0.00114489 Iteration 10 RMS(Cart)= 0.00000329 RMS(Int)= 0.00114882 Iteration 11 RMS(Cart)= 0.00000193 RMS(Int)= 0.00115113 Iteration 12 RMS(Cart)= 0.00000113 RMS(Int)= 0.00115249 Iteration 13 RMS(Cart)= 0.00000067 RMS(Int)= 0.00115329 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000160 -0.021616 0.000224 2 6 0 -0.000042 0.000324 1.091510 3 6 0 1.432487 -0.000324 1.664140 4 1 0 2.184590 0.021616 0.873416 5 1 0 -0.570623 -0.866765 1.428810 6 1 0 -0.557507 0.888533 1.394688 7 1 0 1.613338 0.866766 2.301811 8 1 0 1.627358 -0.888533 2.268052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091506 0.000000 3 C 2.195593 1.542739 0.000000 4 H 2.352885 2.195594 1.091506 0.000000 5 H 1.755257 1.091411 2.195120 2.947692 0.000000 6 H 1.756102 1.091605 2.196075 2.922733 1.755679 7 H 2.947688 2.195118 1.091410 1.755255 2.921806 8 H 2.922732 2.196075 1.091604 1.756101 2.352854 6 7 8 6 H 0.000000 7 H 2.352853 0.000000 8 H 2.948621 1.755679 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.3414446 19.6241780 19.6240656 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0432412883 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.67D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000013 0.001109 -0.000031 Rot= 1.000000 -0.000093 -0.000000 0.000232 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8541409694 A.U. after 5 cycles NFock= 5 Conv=0.75D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000000772 -0.000074810 0.000000655 2 6 0.000002987 -0.000104944 0.000001320 3 6 -0.000003120 0.000104930 -0.000001016 4 1 0.000000170 0.000074806 0.000001172 5 1 -0.000117418 0.000032589 0.000140974 6 1 0.000119243 0.000025633 -0.000141604 7 1 -0.000012208 -0.000032582 0.000183165 8 1 0.000011117 -0.000025622 -0.000184668 ------------------------------------------------------------------- Cartesian Forces: Max 0.000184668 RMS 0.000084787 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000122507 RMS 0.000065882 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 6 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01060 0.05285 0.05290 0.05294 0.15997 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16739 Eigenvalues --- 0.28277 0.34633 0.34636 0.34636 0.34636 Eigenvalues --- 0.34636 0.356871000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.70078982D-06 EMin= 1.06035127D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00369106 RMS(Int)= 0.00001094 Iteration 2 RMS(Cart)= 0.00001061 RMS(Int)= 0.00000246 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000246 Iteration 1 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000072 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06265 0.00000 0.00000 0.00000 0.00000 2.06265 R2 2.91535 -0.00000 0.00000 -0.00005 -0.00005 2.91531 R3 2.06247 0.00008 0.00000 -0.00004 -0.00004 2.06243 R4 2.06283 -0.00008 0.00000 0.00005 0.00005 2.06288 R5 2.06265 0.00000 0.00000 0.00000 0.00000 2.06265 R6 2.06247 0.00008 0.00000 -0.00004 -0.00004 2.06243 R7 2.06283 -0.00008 0.00000 0.00005 0.00005 2.06288 A1 1.95080 0.00000 0.00000 -0.00001 -0.00002 1.95078 A2 1.86828 0.00001 0.00000 0.00349 0.00348 1.87176 A3 1.86934 -0.00001 0.00000 -0.00347 -0.00347 1.86587 A4 1.95024 0.00006 0.00000 0.00180 0.00180 1.95203 A5 1.95137 -0.00007 0.00000 -0.00182 -0.00182 1.94955 A6 1.86881 0.00000 0.00000 0.00001 0.00002 1.86882 A7 1.95080 0.00000 0.00000 -0.00001 -0.00002 1.95079 A8 1.95023 0.00006 0.00000 0.00180 0.00180 1.95203 A9 1.95137 -0.00007 0.00000 -0.00182 -0.00182 1.94955 A10 1.86828 0.00001 0.00000 0.00349 0.00348 1.87176 A11 1.86934 -0.00001 0.00000 -0.00346 -0.00347 1.86587 A12 1.86881 0.00000 0.00000 0.00001 0.00002 1.86882 D1 0.04363 0.00002 0.00000 0.00000 0.00000 0.04363 D2 2.13695 0.00007 0.00000 0.00570 0.00570 2.14265 D3 -2.05184 0.00007 0.00000 0.00570 0.00570 -2.04614 D4 2.13695 0.00007 0.00000 0.00570 0.00570 2.14265 D5 -2.05291 0.00012 0.00000 0.01139 0.01140 -2.04152 D6 0.04148 0.00012 0.00000 0.01140 0.01140 0.05288 D7 -2.05184 0.00007 0.00000 0.00571 0.00570 -2.04613 D8 0.04148 0.00012 0.00000 0.01140 0.01140 0.05288 D9 2.13588 0.00012 0.00000 0.01141 0.01141 2.14728 Item Value Threshold Converged? Maximum Force 0.000124 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.008338 0.001800 NO RMS Displacement 0.003691 0.001200 NO Predicted change in Energy=-3.852296D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000211 -0.023775 0.000284 2 6 0 -0.000046 -0.001091 1.091556 3 6 0 1.432458 0.001091 1.664176 4 1 0 2.184512 0.023775 0.873424 5 1 0 -0.572525 -0.865280 1.432988 6 1 0 -0.555576 0.889815 1.390435 7 1 0 1.611836 0.865281 2.306149 8 1 0 1.628891 -0.889815 2.263640 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091508 0.000000 3 C 2.195560 1.542714 0.000000 4 H 2.352829 2.195562 1.091508 0.000000 5 H 1.757498 1.091389 2.196362 2.950388 0.000000 6 H 1.753871 1.091631 2.194777 2.919830 1.755693 7 H 2.950384 2.196360 1.091389 1.757495 2.920391 8 H 2.919829 2.194777 1.091630 1.753871 2.353045 6 7 8 6 H 0.000000 7 H 2.353043 0.000000 8 H 2.949825 1.755693 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.3404955 19.6249652 19.6244420 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0435385710 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.67D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000017 -0.001310 0.000043 Rot= 1.000000 0.000109 -0.000000 -0.000274 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8541448201 A.U. after 6 cycles NFock= 6 Conv=0.19D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000003257 -0.000479858 0.000009908 2 6 0.000006029 0.000731735 -0.000010421 3 6 0.000002776 -0.000731739 -0.000011631 4 1 -0.000004411 0.000479830 0.000009592 5 1 -0.000000513 0.000000001 0.000000551 6 1 -0.000000328 0.000000286 0.000000460 7 1 -0.000000106 0.000000015 0.000000846 8 1 -0.000000190 -0.000000269 0.000000694 ------------------------------------------------------------------- Cartesian Forces: Max 0.000731739 RMS 0.000252643 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000379715 RMS 0.000111669 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 6 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.85D-06 DEPred=-3.85D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.67D-02 DXNew= 5.0454D-01 8.0017D-02 Trust test= 1.00D+00 RLast= 2.67D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01061 0.05275 0.05290 0.05305 0.15996 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16739 Eigenvalues --- 0.28277 0.34632 0.34636 0.34636 0.34636 Eigenvalues --- 0.34636 0.356881000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.06095210D-02 Quartic linear search produced a step of 0.00066. Iteration 1 RMS(Cart)= 0.00000444 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06265 0.00000 0.00000 0.00000 0.00000 2.06265 R2 2.91531 -0.00000 -0.00000 -0.00001 -0.00001 2.91530 R3 2.06243 0.00000 -0.00000 0.00000 0.00000 2.06243 R4 2.06288 0.00000 0.00000 0.00000 0.00000 2.06288 R5 2.06265 0.00000 0.00000 0.00000 0.00000 2.06265 R6 2.06243 0.00000 -0.00000 0.00000 0.00000 2.06243 R7 2.06288 0.00000 0.00000 0.00000 0.00000 2.06288 A1 1.95078 0.00000 -0.00000 0.00000 0.00000 1.95079 A2 1.87176 -0.00013 0.00000 0.00000 0.00000 1.87177 A3 1.86587 0.00013 -0.00000 0.00000 0.00000 1.86587 A4 1.95203 -0.00007 0.00000 -0.00000 -0.00000 1.95203 A5 1.94955 0.00007 -0.00000 -0.00000 -0.00000 1.94955 A6 1.86882 -0.00000 0.00000 -0.00001 -0.00001 1.86882 A7 1.95079 0.00000 -0.00000 0.00000 0.00000 1.95079 A8 1.95203 -0.00007 0.00000 -0.00000 -0.00000 1.95203 A9 1.94955 0.00007 -0.00000 -0.00000 -0.00000 1.94955 A10 1.87176 -0.00013 0.00000 0.00000 0.00000 1.87176 A11 1.86587 0.00013 -0.00000 0.00000 0.00000 1.86587 A12 1.86882 -0.00000 0.00000 -0.00001 -0.00001 1.86882 D1 0.04363 0.00038 0.00000 0.00000 0.00000 0.04363 D2 2.14265 0.00017 0.00000 0.00000 0.00001 2.14266 D3 -2.04614 0.00017 0.00000 -0.00000 -0.00000 -2.04614 D4 2.14265 0.00017 0.00000 0.00000 0.00001 2.14266 D5 -2.04152 -0.00004 0.00001 0.00001 0.00002 -2.04150 D6 0.05288 -0.00004 0.00001 0.00000 0.00001 0.05289 D7 -2.04613 0.00017 0.00000 -0.00000 -0.00000 -2.04613 D8 0.05288 -0.00004 0.00001 0.00000 0.00001 0.05289 D9 2.14728 -0.00004 0.00001 -0.00001 -0.00000 2.14728 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000011 0.001800 YES RMS Displacement 0.000004 0.001200 YES Predicted change in Energy=-1.133974D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0915 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5427 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0914 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0916 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0915 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0914 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0916 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.7716 -DE/DX = 0.0 ! ! A2 A(1,2,5) 107.244 -DE/DX = -0.0001 ! ! A3 A(1,2,6) 106.9066 -DE/DX = 0.0001 ! ! A4 A(3,2,5) 111.8433 -DE/DX = -0.0001 ! ! A5 A(3,2,6) 111.7011 -DE/DX = 0.0001 ! ! A6 A(5,2,6) 107.0757 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.7718 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.8433 -DE/DX = -0.0001 ! ! A9 A(2,3,8) 111.7011 -DE/DX = 0.0001 ! ! A10 A(4,3,7) 107.2438 -DE/DX = -0.0001 ! ! A11 A(4,3,8) 106.9066 -DE/DX = 0.0001 ! ! A12 A(7,3,8) 107.0758 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 2.4998 -DE/DX = 0.0004 ! ! D2 D(1,2,3,7) 122.7646 -DE/DX = 0.0002 ! ! D3 D(1,2,3,8) -117.235 -DE/DX = 0.0002 ! ! D4 D(5,2,3,4) 122.7648 -DE/DX = 0.0002 ! ! D5 D(5,2,3,7) -116.9704 -DE/DX = 0.0 ! ! D6 D(5,2,3,8) 3.03 -DE/DX = 0.0 ! ! D7 D(6,2,3,4) -117.2349 -DE/DX = 0.0002 ! ! D8 D(6,2,3,7) 3.0299 -DE/DX = 0.0 ! ! D9 D(6,2,3,8) 123.0303 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00067771 RMS(Int)= 0.00126401 Iteration 2 RMS(Cart)= 0.00000157 RMS(Int)= 0.00126401 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126401 Iteration 1 RMS(Cart)= 0.00039776 RMS(Int)= 0.00074186 Iteration 2 RMS(Cart)= 0.00023351 RMS(Int)= 0.00082690 Iteration 3 RMS(Cart)= 0.00013708 RMS(Int)= 0.00094148 Iteration 4 RMS(Cart)= 0.00008047 RMS(Int)= 0.00102381 Iteration 5 RMS(Cart)= 0.00004724 RMS(Int)= 0.00107607 Iteration 6 RMS(Cart)= 0.00002773 RMS(Int)= 0.00110789 Iteration 7 RMS(Cart)= 0.00001628 RMS(Int)= 0.00112694 Iteration 8 RMS(Cart)= 0.00000956 RMS(Int)= 0.00113823 Iteration 9 RMS(Cart)= 0.00000561 RMS(Int)= 0.00114490 Iteration 10 RMS(Cart)= 0.00000329 RMS(Int)= 0.00114883 Iteration 11 RMS(Cart)= 0.00000193 RMS(Int)= 0.00115114 Iteration 12 RMS(Cart)= 0.00000114 RMS(Int)= 0.00115250 Iteration 13 RMS(Cart)= 0.00000067 RMS(Int)= 0.00115330 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000153 -0.026369 0.000334 2 6 0 -0.000030 0.000107 1.091521 3 6 0 1.432471 -0.000107 1.664140 4 1 0 2.184520 0.026369 0.873500 5 1 0 -0.572275 -0.864212 1.433018 6 1 0 -0.555773 0.890884 1.390394 7 1 0 1.611634 0.864213 2.305999 8 1 0 1.629062 -0.890884 2.263746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091508 0.000000 3 C 2.195558 1.542709 0.000000 4 H 2.353012 2.195560 1.091508 0.000000 5 H 1.755631 1.091390 2.195246 2.950613 0.000000 6 H 1.755754 1.091631 2.195886 2.919550 1.755691 7 H 2.950610 2.195244 1.091389 1.755629 2.918734 8 H 2.919549 2.195886 1.091631 1.755754 2.353020 6 7 8 6 H 0.000000 7 H 2.353018 0.000000 8 H 2.951430 1.755692 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.3402630 19.6247923 19.6247735 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0435657653 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.67D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000015 0.001109 -0.000037 Rot= 1.000000 -0.000093 -0.000000 0.000232 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8541497953 A.U. after 5 cycles NFock= 5 Conv=0.73D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000001648 -0.000170241 0.000003153 2 6 0.000003174 0.000040676 -0.000000803 3 6 -0.000001793 -0.000040689 -0.000002681 4 1 -0.000000914 0.000170232 0.000003587 5 1 -0.000116921 0.000033464 0.000140803 6 1 0.000119748 0.000024730 -0.000141686 7 1 -0.000012450 -0.000033455 0.000182696 8 1 0.000010805 -0.000024716 -0.000185069 ------------------------------------------------------------------- Cartesian Forces: Max 0.000185069 RMS 0.000091422 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000115165 RMS 0.000070964 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 7 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01061 0.05288 0.05290 0.05292 0.15997 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16739 Eigenvalues --- 0.28277 0.34632 0.34636 0.34636 0.34636 Eigenvalues --- 0.34636 0.356881000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.69425091D-06 EMin= 1.06094109D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00368855 RMS(Int)= 0.00001093 Iteration 2 RMS(Cart)= 0.00001060 RMS(Int)= 0.00000245 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000245 Iteration 1 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000072 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06265 0.00000 0.00000 0.00000 0.00000 2.06265 R2 2.91530 -0.00000 0.00000 -0.00006 -0.00006 2.91524 R3 2.06243 0.00008 0.00000 -0.00004 -0.00004 2.06239 R4 2.06288 -0.00008 0.00000 0.00005 0.00005 2.06293 R5 2.06265 0.00000 0.00000 0.00000 0.00000 2.06265 R6 2.06243 0.00008 0.00000 -0.00004 -0.00004 2.06239 R7 2.06288 -0.00008 0.00000 0.00005 0.00005 2.06293 A1 1.95078 0.00000 0.00000 -0.00001 -0.00002 1.95076 A2 1.86888 -0.00002 0.00000 0.00349 0.00348 1.87236 A3 1.86877 0.00002 0.00000 -0.00346 -0.00346 1.86530 A4 1.95047 0.00005 0.00000 0.00180 0.00179 1.95227 A5 1.95111 -0.00005 0.00000 -0.00182 -0.00182 1.94929 A6 1.86882 0.00000 0.00000 0.00002 0.00002 1.86884 A7 1.95079 0.00000 0.00000 -0.00001 -0.00002 1.95077 A8 1.95047 0.00005 0.00000 0.00180 0.00179 1.95226 A9 1.95111 -0.00005 0.00000 -0.00182 -0.00182 1.94929 A10 1.86888 -0.00002 0.00000 0.00349 0.00348 1.87236 A11 1.86877 0.00002 0.00000 -0.00346 -0.00346 1.86530 A12 1.86882 0.00000 0.00000 0.00002 0.00002 1.86884 D1 0.05235 0.00009 0.00000 0.00000 0.00000 0.05236 D2 2.14660 0.00010 0.00000 0.00569 0.00570 2.15229 D3 -2.04219 0.00010 0.00000 0.00570 0.00570 -2.03649 D4 2.14660 0.00010 0.00000 0.00569 0.00570 2.15229 D5 -2.04235 0.00012 0.00000 0.01139 0.01139 -2.03096 D6 0.05205 0.00011 0.00000 0.01139 0.01139 0.06344 D7 -2.04219 0.00010 0.00000 0.00570 0.00570 -2.03649 D8 0.05205 0.00011 0.00000 0.01139 0.01139 0.06344 D9 2.14644 0.00011 0.00000 0.01140 0.01140 2.15784 Item Value Threshold Converged? Maximum Force 0.000124 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.008347 0.001800 NO RMS Displacement 0.003689 0.001200 NO Predicted change in Energy=-3.849397D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000215 -0.028526 0.000406 2 6 0 -0.000035 -0.001307 1.091577 3 6 0 1.432436 0.001307 1.664184 4 1 0 2.184425 0.028527 0.873510 5 1 0 -0.574172 -0.862706 1.437185 6 1 0 -0.553838 0.892143 1.386137 7 1 0 1.610136 0.862706 2.310325 8 1 0 1.630595 -0.892142 2.259329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091510 0.000000 3 C 2.195519 1.542679 0.000000 4 H 2.352943 2.195521 1.091510 0.000000 5 H 1.757871 1.091369 2.196480 2.953284 0.000000 6 H 1.753526 1.091658 2.194581 2.916626 1.755708 7 H 2.953280 2.196478 1.091368 1.757868 2.917297 8 H 2.916626 2.194581 1.091658 1.753526 2.353250 6 7 8 6 H 0.000000 7 H 2.353248 0.000000 8 H 2.952607 1.755708 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.3390586 19.6258738 19.6251126 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0439278401 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.67D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000021 -0.001309 0.000052 Rot= 1.000000 0.000109 -0.000000 -0.000273 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8541536426 A.U. after 6 cycles NFock= 6 Conv=0.18D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000004735 -0.000574862 0.000014299 2 6 0.000007164 0.000876668 -0.000014981 3 6 0.000005097 -0.000876672 -0.000015714 4 1 -0.000006366 0.000574829 0.000013796 5 1 -0.000000510 0.000000038 0.000000549 6 1 -0.000000315 0.000000251 0.000000496 7 1 -0.000000108 -0.000000021 0.000000841 8 1 -0.000000227 -0.000000232 0.000000715 ------------------------------------------------------------------- Cartesian Forces: Max 0.000876672 RMS 0.000302696 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000454947 RMS 0.000133794 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 7 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.85D-06 DEPred=-3.85D-06 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 2.67D-02 DXNew= 5.0454D-01 7.9959D-02 Trust test= 9.99D-01 RLast= 2.67D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01062 0.05272 0.05290 0.05308 0.15995 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16739 Eigenvalues --- 0.28276 0.34632 0.34636 0.34636 0.34636 Eigenvalues --- 0.34636 0.356881000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.06169272D-02 Quartic linear search produced a step of 0.00057. Iteration 1 RMS(Cart)= 0.00000447 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06265 -0.00000 0.00000 -0.00000 -0.00000 2.06265 R2 2.91524 -0.00000 -0.00000 -0.00001 -0.00001 2.91523 R3 2.06239 0.00000 -0.00000 0.00000 0.00000 2.06239 R4 2.06293 0.00000 0.00000 0.00000 0.00000 2.06294 R5 2.06265 0.00000 0.00000 -0.00000 0.00000 2.06265 R6 2.06239 0.00000 -0.00000 0.00000 0.00000 2.06239 R7 2.06293 0.00000 0.00000 0.00000 0.00000 2.06294 A1 1.95076 0.00000 -0.00000 0.00000 0.00000 1.95077 A2 1.87236 -0.00015 0.00000 0.00000 0.00000 1.87236 A3 1.86530 0.00015 -0.00000 0.00000 0.00000 1.86531 A4 1.95227 -0.00008 0.00000 -0.00000 -0.00000 1.95226 A5 1.94929 0.00008 -0.00000 -0.00000 -0.00000 1.94929 A6 1.86884 -0.00000 0.00000 -0.00001 -0.00001 1.86883 A7 1.95077 0.00000 -0.00000 0.00000 0.00000 1.95077 A8 1.95226 -0.00008 0.00000 -0.00000 -0.00000 1.95226 A9 1.94929 0.00008 -0.00000 -0.00000 -0.00000 1.94929 A10 1.87236 -0.00015 0.00000 0.00000 0.00000 1.87236 A11 1.86530 0.00015 -0.00000 0.00000 0.00000 1.86531 A12 1.86884 -0.00000 0.00000 -0.00001 -0.00001 1.86883 D1 0.05236 0.00045 0.00000 0.00000 0.00000 0.05236 D2 2.15229 0.00021 0.00000 0.00001 0.00001 2.15230 D3 -2.03649 0.00021 0.00000 -0.00000 -0.00000 -2.03650 D4 2.15229 0.00021 0.00000 0.00001 0.00001 2.15230 D5 -2.03096 -0.00004 0.00001 0.00001 0.00002 -2.03094 D6 0.06344 -0.00004 0.00001 0.00000 0.00001 0.06345 D7 -2.03649 0.00021 0.00000 -0.00000 -0.00000 -2.03649 D8 0.06344 -0.00004 0.00001 0.00000 0.00001 0.06345 D9 2.15784 -0.00004 0.00001 -0.00001 -0.00000 2.15784 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000011 0.001800 YES RMS Displacement 0.000005 0.001200 YES Predicted change in Energy=-1.351133D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0915 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5427 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0914 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0917 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0915 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0914 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0917 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.7706 -DE/DX = 0.0 ! ! A2 A(1,2,5) 107.2784 -DE/DX = -0.0002 ! ! A3 A(1,2,6) 106.8741 -DE/DX = 0.0002 ! ! A4 A(3,2,5) 111.8565 -DE/DX = -0.0001 ! ! A5 A(3,2,6) 111.6862 -DE/DX = 0.0001 ! ! A6 A(5,2,6) 107.0766 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.7707 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.8565 -DE/DX = -0.0001 ! ! A9 A(2,3,8) 111.6862 -DE/DX = 0.0001 ! ! A10 A(4,3,7) 107.2782 -DE/DX = -0.0002 ! ! A11 A(4,3,8) 106.8741 -DE/DX = 0.0002 ! ! A12 A(7,3,8) 107.0767 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 2.9998 -DE/DX = 0.0005 ! ! D2 D(1,2,3,7) 123.3172 -DE/DX = 0.0002 ! ! D3 D(1,2,3,8) -116.6825 -DE/DX = 0.0002 ! ! D4 D(5,2,3,4) 123.3174 -DE/DX = 0.0002 ! ! D5 D(5,2,3,7) -116.3653 -DE/DX = 0.0 ! ! D6 D(5,2,3,8) 3.635 -DE/DX = 0.0 ! ! D7 D(6,2,3,4) -116.6824 -DE/DX = 0.0002 ! ! D8 D(6,2,3,7) 3.635 -DE/DX = 0.0 ! ! D9 D(6,2,3,8) 123.6352 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00067776 RMS(Int)= 0.00126401 Iteration 2 RMS(Cart)= 0.00000157 RMS(Int)= 0.00126401 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126401 Iteration 1 RMS(Cart)= 0.00039779 RMS(Int)= 0.00074186 Iteration 2 RMS(Cart)= 0.00023353 RMS(Int)= 0.00082691 Iteration 3 RMS(Cart)= 0.00013710 RMS(Int)= 0.00094150 Iteration 4 RMS(Cart)= 0.00008048 RMS(Int)= 0.00102382 Iteration 5 RMS(Cart)= 0.00004725 RMS(Int)= 0.00107608 Iteration 6 RMS(Cart)= 0.00002774 RMS(Int)= 0.00110791 Iteration 7 RMS(Cart)= 0.00001628 RMS(Int)= 0.00112695 Iteration 8 RMS(Cart)= 0.00000956 RMS(Int)= 0.00113825 Iteration 9 RMS(Cart)= 0.00000561 RMS(Int)= 0.00114492 Iteration 10 RMS(Cart)= 0.00000329 RMS(Int)= 0.00114885 Iteration 11 RMS(Cart)= 0.00000193 RMS(Int)= 0.00115116 Iteration 12 RMS(Cart)= 0.00000114 RMS(Int)= 0.00115252 Iteration 13 RMS(Cart)= 0.00000067 RMS(Int)= 0.00115332 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000146 -0.031120 0.000465 2 6 0 -0.000018 -0.000110 1.091535 3 6 0 1.432452 0.000109 1.664141 4 1 0 2.184434 0.031120 0.873600 5 1 0 -0.573917 -0.861639 1.437214 6 1 0 -0.554031 0.893211 1.386094 7 1 0 1.609931 0.861639 2.310170 8 1 0 1.630763 -0.893211 2.259431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091510 0.000000 3 C 2.195517 1.542676 0.000000 4 H 2.353159 2.195519 1.091510 0.000000 5 H 1.756006 1.091369 2.195364 2.953504 0.000000 6 H 1.755411 1.091659 2.195691 2.916341 1.755707 7 H 2.953500 2.195363 1.091369 1.756004 2.915636 8 H 2.916341 2.195691 1.091658 1.755411 2.353222 6 7 8 6 H 0.000000 7 H 2.353220 0.000000 8 H 2.954209 1.755707 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.3387720 19.6256264 19.6255082 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0439485869 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.67D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000018 0.001109 -0.000044 Rot= 1.000000 -0.000093 -0.000000 0.000232 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8541602062 A.U. after 5 cycles NFock= 5 Conv=0.69D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000002904 -0.000265182 0.000006356 2 6 0.000004474 0.000185553 -0.000003366 3 6 -0.000000970 -0.000185565 -0.000005431 4 1 -0.000002212 0.000265169 0.000006775 5 1 -0.000116557 0.000034315 0.000140583 6 1 0.000120112 0.000023843 -0.000141802 7 1 -0.000012563 -0.000034304 0.000182284 8 1 0.000010619 -0.000023828 -0.000185399 ------------------------------------------------------------------- Cartesian Forces: Max 0.000265182 RMS 0.000120573 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000166173 RMS 0.000081899 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 8 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01062 0.05289 0.05290 0.05291 0.15997 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16739 Eigenvalues --- 0.28276 0.34632 0.34636 0.34636 0.34636 Eigenvalues --- 0.34636 0.356881000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.68638847D-06 EMin= 1.06168129D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00368547 RMS(Int)= 0.00001091 Iteration 2 RMS(Cart)= 0.00001058 RMS(Int)= 0.00000245 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000245 Iteration 1 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000072 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06266 0.00000 0.00000 0.00000 0.00000 2.06266 R2 2.91523 -0.00001 0.00000 -0.00007 -0.00007 2.91517 R3 2.06239 0.00008 0.00000 -0.00004 -0.00004 2.06235 R4 2.06294 -0.00008 0.00000 0.00005 0.00005 2.06299 R5 2.06266 0.00000 0.00000 0.00000 0.00000 2.06266 R6 2.06239 0.00008 0.00000 -0.00004 -0.00004 2.06235 R7 2.06294 -0.00008 0.00000 0.00005 0.00005 2.06299 A1 1.95077 0.00000 0.00000 -0.00002 -0.00002 1.95074 A2 1.86948 -0.00004 0.00000 0.00349 0.00348 1.87296 A3 1.86820 0.00004 0.00000 -0.00346 -0.00346 1.86474 A4 1.95070 0.00004 0.00000 0.00179 0.00179 1.95249 A5 1.95085 -0.00004 0.00000 -0.00182 -0.00182 1.94903 A6 1.86884 0.00000 0.00000 0.00002 0.00002 1.86886 A7 1.95077 0.00000 0.00000 -0.00002 -0.00002 1.95075 A8 1.95070 0.00004 0.00000 0.00179 0.00179 1.95249 A9 1.95085 -0.00004 0.00000 -0.00182 -0.00182 1.94903 A10 1.86948 -0.00004 0.00000 0.00348 0.00348 1.87296 A11 1.86820 0.00004 0.00000 -0.00346 -0.00346 1.86474 A12 1.86884 0.00000 0.00000 0.00002 0.00002 1.86886 D1 0.06108 0.00017 0.00000 0.00000 0.00000 0.06108 D2 2.15624 0.00014 0.00000 0.00569 0.00569 2.16193 D3 -2.03255 0.00014 0.00000 0.00569 0.00569 -2.02686 D4 2.15624 0.00014 0.00000 0.00569 0.00569 2.16193 D5 -2.03179 0.00011 0.00000 0.01138 0.01138 -2.02041 D6 0.06261 0.00011 0.00000 0.01138 0.01138 0.07399 D7 -2.03255 0.00014 0.00000 0.00570 0.00569 -2.02686 D8 0.06261 0.00011 0.00000 0.01138 0.01138 0.07399 D9 2.15700 0.00011 0.00000 0.01139 0.01139 2.16839 Item Value Threshold Converged? Maximum Force 0.000124 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.008355 0.001800 NO RMS Displacement 0.003686 0.001200 NO Predicted change in Energy=-3.845833D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000219 -0.033275 0.000550 2 6 0 -0.000023 -0.001522 1.091601 3 6 0 1.432411 0.001522 1.664193 4 1 0 2.184323 0.033276 0.873611 5 1 0 -0.575809 -0.860111 1.441369 6 1 0 -0.552094 0.894446 1.381834 7 1 0 1.608438 0.860112 2.314484 8 1 0 1.632297 -0.894445 2.255010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091512 0.000000 3 C 2.195471 1.542640 0.000000 4 H 2.353078 2.195472 1.091512 0.000000 5 H 1.758245 1.091349 2.196590 2.956149 0.000000 6 H 1.753186 1.091685 2.194379 2.913397 1.755727 7 H 2.956145 2.196589 1.091348 1.758242 2.914177 8 H 2.913397 2.194380 1.091685 1.753186 2.353491 6 7 8 6 H 0.000000 7 H 2.353489 0.000000 8 H 2.955357 1.755727 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.3373347 19.6269333 19.6258919 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0443796475 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.67D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000024 -0.001308 0.000061 Rot= 1.000000 0.000109 -0.000000 -0.000273 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8541640495 A.U. after 6 cycles NFock= 6 Conv=0.18D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000006541 -0.000669285 0.000019419 2 6 0.000009045 0.001020694 -0.000020116 3 6 0.000007274 -0.001020699 -0.000020729 4 1 -0.000008586 0.000669249 0.000018754 5 1 -0.000000582 0.000000072 0.000000519 6 1 -0.000000389 0.000000234 0.000000508 7 1 -0.000000037 -0.000000052 0.000000867 8 1 -0.000000184 -0.000000214 0.000000778 ------------------------------------------------------------------- Cartesian Forces: Max 0.001020699 RMS 0.000352450 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000529744 RMS 0.000155791 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 8 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.84D-06 DEPred=-3.85D-06 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 2.66D-02 DXNew= 5.0454D-01 7.9890D-02 Trust test= 9.99D-01 RLast= 2.66D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01063 0.05269 0.05290 0.05311 0.15995 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16738 Eigenvalues --- 0.28276 0.34632 0.34636 0.34636 0.34636 Eigenvalues --- 0.34636 0.356891000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.06257790D-02 Quartic linear search produced a step of 0.00049. Iteration 1 RMS(Cart)= 0.00000457 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06266 0.00000 0.00000 0.00000 0.00000 2.06266 R2 2.91517 -0.00000 -0.00000 -0.00001 -0.00001 2.91516 R3 2.06235 0.00000 -0.00000 0.00000 0.00000 2.06235 R4 2.06299 0.00000 0.00000 0.00000 0.00000 2.06299 R5 2.06266 0.00000 0.00000 0.00000 0.00000 2.06266 R6 2.06235 0.00000 -0.00000 0.00000 0.00000 2.06235 R7 2.06299 0.00000 0.00000 0.00000 0.00000 2.06299 A1 1.95074 0.00000 -0.00000 0.00001 0.00001 1.95075 A2 1.87296 -0.00017 0.00000 0.00000 0.00000 1.87296 A3 1.86474 0.00018 -0.00000 0.00000 0.00000 1.86475 A4 1.95249 -0.00009 0.00000 -0.00000 -0.00000 1.95249 A5 1.94903 0.00009 -0.00000 -0.00000 -0.00000 1.94903 A6 1.86886 -0.00000 0.00000 -0.00001 -0.00001 1.86885 A7 1.95075 0.00000 -0.00000 0.00001 0.00001 1.95075 A8 1.95249 -0.00009 0.00000 -0.00000 -0.00000 1.95249 A9 1.94903 0.00009 -0.00000 -0.00000 -0.00000 1.94903 A10 1.87296 -0.00017 0.00000 0.00000 0.00000 1.87296 A11 1.86474 0.00018 -0.00000 0.00000 0.00000 1.86475 A12 1.86886 -0.00000 0.00000 -0.00001 -0.00001 1.86885 D1 0.06108 0.00053 0.00000 0.00000 0.00000 0.06108 D2 2.16193 0.00024 0.00000 0.00001 0.00001 2.16194 D3 -2.02686 0.00024 0.00000 -0.00001 -0.00000 -2.02686 D4 2.16193 0.00024 0.00000 0.00001 0.00001 2.16194 D5 -2.02041 -0.00005 0.00001 0.00001 0.00002 -2.02039 D6 0.07399 -0.00005 0.00001 0.00000 0.00001 0.07400 D7 -2.02686 0.00024 0.00000 -0.00001 -0.00000 -2.02686 D8 0.07399 -0.00005 0.00001 0.00000 0.00001 0.07400 D9 2.16839 -0.00005 0.00001 -0.00001 -0.00001 2.16838 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000010 0.001800 YES RMS Displacement 0.000005 0.001200 YES Predicted change in Energy=-1.570179D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0915 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5426 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0913 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0917 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0915 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0913 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0917 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.7694 -DE/DX = 0.0 ! ! A2 A(1,2,5) 107.3127 -DE/DX = -0.0002 ! ! A3 A(1,2,6) 106.842 -DE/DX = 0.0002 ! ! A4 A(3,2,5) 111.8695 -DE/DX = -0.0001 ! ! A5 A(3,2,6) 111.6711 -DE/DX = 0.0001 ! ! A6 A(5,2,6) 107.0777 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.7695 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.8694 -DE/DX = -0.0001 ! ! A9 A(2,3,8) 111.6711 -DE/DX = 0.0001 ! ! A10 A(4,3,7) 107.3125 -DE/DX = -0.0002 ! ! A11 A(4,3,8) 106.842 -DE/DX = 0.0002 ! ! A12 A(7,3,8) 107.0777 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 3.4998 -DE/DX = 0.0005 ! ! D2 D(1,2,3,7) 123.8694 -DE/DX = 0.0002 ! ! D3 D(1,2,3,8) -116.1304 -DE/DX = 0.0002 ! ! D4 D(5,2,3,4) 123.8696 -DE/DX = 0.0002 ! ! D5 D(5,2,3,7) -115.7608 -DE/DX = -0.0001 ! ! D6 D(5,2,3,8) 4.2394 -DE/DX = -0.0001 ! ! D7 D(6,2,3,4) -116.1302 -DE/DX = 0.0002 ! ! D8 D(6,2,3,7) 4.2394 -DE/DX = -0.0001 ! ! D9 D(6,2,3,8) 124.2395 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00067781 RMS(Int)= 0.00126402 Iteration 2 RMS(Cart)= 0.00000157 RMS(Int)= 0.00126402 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126402 Iteration 1 RMS(Cart)= 0.00039783 RMS(Int)= 0.00074187 Iteration 2 RMS(Cart)= 0.00023355 RMS(Int)= 0.00082692 Iteration 3 RMS(Cart)= 0.00013711 RMS(Int)= 0.00094151 Iteration 4 RMS(Cart)= 0.00008049 RMS(Int)= 0.00102384 Iteration 5 RMS(Cart)= 0.00004725 RMS(Int)= 0.00107610 Iteration 6 RMS(Cart)= 0.00002774 RMS(Int)= 0.00110793 Iteration 7 RMS(Cart)= 0.00001629 RMS(Int)= 0.00112698 Iteration 8 RMS(Cart)= 0.00000956 RMS(Int)= 0.00113827 Iteration 9 RMS(Cart)= 0.00000561 RMS(Int)= 0.00114494 Iteration 10 RMS(Cart)= 0.00000329 RMS(Int)= 0.00114887 Iteration 11 RMS(Cart)= 0.00000193 RMS(Int)= 0.00115119 Iteration 12 RMS(Cart)= 0.00000114 RMS(Int)= 0.00115254 Iteration 13 RMS(Cart)= 0.00000067 RMS(Int)= 0.00115334 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000140 -0.035868 0.000619 2 6 0 -0.000003 -0.000324 1.091553 3 6 0 1.432430 0.000324 1.664144 4 1 0 2.184333 0.035869 0.873715 5 1 0 -0.575549 -0.859044 1.441396 6 1 0 -0.552283 0.895515 1.381791 7 1 0 1.608230 0.859045 2.314325 8 1 0 1.632463 -0.895514 2.255109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091513 0.000000 3 C 2.195469 1.542636 0.000000 4 H 2.353327 2.195470 1.091513 0.000000 5 H 1.756382 1.091349 2.195475 2.956363 0.000000 6 H 1.755073 1.091686 2.195489 2.913108 1.755726 7 H 2.956359 2.195473 1.091349 1.756379 2.912512 8 H 2.913108 2.195490 1.091686 1.755073 2.353461 6 7 8 6 H 0.000000 7 H 2.353458 0.000000 8 H 2.956955 1.755725 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.3370130 19.6266365 19.6263394 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0443980258 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.67D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000020 0.001109 -0.000050 Rot= 1.000000 -0.000093 -0.000000 0.000232 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8541721923 A.U. after 5 cycles NFock= 5 Conv=0.65D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000004442 -0.000359540 0.000010315 2 6 0.000006193 0.000329543 -0.000006638 3 6 0.000000039 -0.000329554 -0.000008984 4 1 -0.000003825 0.000359522 0.000010706 5 1 -0.000116222 0.000035156 0.000140346 6 1 0.000120440 0.000022957 -0.000141919 7 1 -0.000012643 -0.000035144 0.000181879 8 1 0.000010461 -0.000022940 -0.000185705 ------------------------------------------------------------------- Cartesian Forces: Max 0.000359540 RMS 0.000160125 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000240890 RMS 0.000096632 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 9 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01063 0.05286 0.05290 0.05294 0.15997 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16739 Eigenvalues --- 0.28276 0.34632 0.34636 0.34636 0.34636 Eigenvalues --- 0.34636 0.356891000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.67721307D-06 EMin= 1.06256580D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00368184 RMS(Int)= 0.00001089 Iteration 2 RMS(Cart)= 0.00001056 RMS(Int)= 0.00000244 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000244 Iteration 1 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000072 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06266 0.00000 0.00000 0.00000 0.00000 2.06266 R2 2.91516 -0.00001 0.00000 -0.00008 -0.00008 2.91508 R3 2.06235 0.00008 0.00000 -0.00004 -0.00004 2.06231 R4 2.06299 -0.00008 0.00000 0.00005 0.00005 2.06304 R5 2.06266 0.00000 0.00000 0.00000 0.00000 2.06266 R6 2.06235 0.00008 0.00000 -0.00004 -0.00004 2.06231 R7 2.06299 -0.00008 0.00000 0.00005 0.00005 2.06304 A1 1.95074 0.00000 0.00000 -0.00002 -0.00003 1.95072 A2 1.87008 -0.00007 0.00000 0.00348 0.00348 1.87356 A3 1.86765 0.00007 0.00000 -0.00345 -0.00346 1.86419 A4 1.95093 0.00002 0.00000 0.00179 0.00178 1.95271 A5 1.95059 -0.00003 0.00000 -0.00182 -0.00183 1.94876 A6 1.86885 0.00000 0.00000 0.00002 0.00003 1.86888 A7 1.95075 0.00000 0.00000 -0.00002 -0.00003 1.95072 A8 1.95093 0.00002 0.00000 0.00179 0.00178 1.95271 A9 1.95059 -0.00003 0.00000 -0.00182 -0.00183 1.94876 A10 1.87008 -0.00007 0.00000 0.00348 0.00348 1.87356 A11 1.86765 0.00007 0.00000 -0.00345 -0.00346 1.86419 A12 1.86885 0.00000 0.00000 0.00002 0.00003 1.86888 D1 0.06981 0.00024 0.00000 0.00000 0.00000 0.06981 D2 2.16588 0.00017 0.00000 0.00568 0.00569 2.17156 D3 -2.02292 0.00017 0.00000 0.00569 0.00569 -2.01723 D4 2.16588 0.00017 0.00000 0.00568 0.00569 2.17157 D5 -2.02124 0.00010 0.00000 0.01137 0.01137 -2.00987 D6 0.07316 0.00010 0.00000 0.01137 0.01137 0.08453 D7 -2.02291 0.00017 0.00000 0.00569 0.00569 -2.01722 D8 0.07316 0.00010 0.00000 0.01137 0.01137 0.08453 D9 2.16755 0.00010 0.00000 0.01138 0.01137 2.17892 Item Value Threshold Converged? Maximum Force 0.000124 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.008361 0.001800 NO RMS Displacement 0.003682 0.001200 NO Predicted change in Energy=-3.841610D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000223 -0.038021 0.000716 2 6 0 -0.000009 -0.001735 1.091628 3 6 0 1.432382 0.001735 1.664203 4 1 0 2.184205 0.038022 0.873728 5 1 0 -0.577435 -0.857496 1.445538 6 1 0 -0.550343 0.896725 1.377529 7 1 0 1.606742 0.857497 2.318625 8 1 0 1.633997 -0.896725 2.250684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091515 0.000000 3 C 2.195415 1.542595 0.000000 4 H 2.353234 2.195416 1.091515 0.000000 5 H 1.758619 1.091329 2.196692 2.958982 0.000000 6 H 1.752851 1.091714 2.194172 2.910145 1.755749 7 H 2.958979 2.196691 1.091329 1.758616 2.911033 8 H 2.910145 2.194172 1.091713 1.752851 2.353770 6 7 8 6 H 0.000000 7 H 2.353767 0.000000 8 H 2.958075 1.755748 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.3353609 19.6281535 19.6267902 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0449004753 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.67D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000028 -0.001306 0.000071 Rot= 1.000000 0.000109 0.000000 -0.000273 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8541760310 A.U. after 6 cycles NFock= 6 Conv=0.18D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000008587 -0.000763037 0.000025308 2 6 0.000011090 0.001163687 -0.000026049 3 6 0.000009882 -0.001163691 -0.000026435 4 1 -0.000011162 0.000762997 0.000024434 5 1 -0.000000642 0.000000105 0.000000492 6 1 -0.000000453 0.000000217 0.000000524 7 1 0.000000023 -0.000000083 0.000000888 8 1 -0.000000151 -0.000000196 0.000000837 ------------------------------------------------------------------- Cartesian Forces: Max 0.001163691 RMS 0.000401859 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000604038 RMS 0.000177642 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 9 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.84D-06 DEPred=-3.84D-06 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 2.66D-02 DXNew= 5.0454D-01 7.9807D-02 Trust test= 9.99D-01 RLast= 2.66D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01064 0.05267 0.05290 0.05314 0.15995 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16738 Eigenvalues --- 0.28275 0.34632 0.34636 0.34636 0.34636 Eigenvalues --- 0.34636 0.356891000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.06360468D-02 Quartic linear search produced a step of 0.00041. Iteration 1 RMS(Cart)= 0.00000476 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06266 0.00000 0.00000 0.00000 0.00000 2.06266 R2 2.91508 -0.00000 -0.00000 -0.00001 -0.00001 2.91507 R3 2.06231 0.00000 -0.00000 0.00000 0.00000 2.06232 R4 2.06304 0.00000 0.00000 0.00000 0.00000 2.06304 R5 2.06266 0.00000 0.00000 0.00000 0.00000 2.06266 R6 2.06231 0.00000 -0.00000 0.00000 0.00000 2.06231 R7 2.06304 0.00000 0.00000 0.00000 0.00000 2.06304 A1 1.95072 0.00000 -0.00000 0.00001 0.00001 1.95073 A2 1.87356 -0.00020 0.00000 0.00000 0.00000 1.87356 A3 1.86419 0.00020 -0.00000 0.00000 0.00000 1.86419 A4 1.95271 -0.00011 0.00000 -0.00000 -0.00000 1.95271 A5 1.94876 0.00011 -0.00000 -0.00000 -0.00000 1.94876 A6 1.86888 -0.00000 0.00000 -0.00001 -0.00001 1.86887 A7 1.95072 0.00000 -0.00000 0.00001 0.00001 1.95073 A8 1.95271 -0.00011 0.00000 -0.00000 -0.00000 1.95271 A9 1.94876 0.00011 -0.00000 -0.00000 -0.00000 1.94876 A10 1.87356 -0.00020 0.00000 0.00000 0.00000 1.87356 A11 1.86419 0.00020 -0.00000 0.00000 0.00000 1.86419 A12 1.86888 -0.00000 0.00000 -0.00001 -0.00001 1.86887 D1 0.06981 0.00060 0.00000 0.00000 0.00000 0.06981 D2 2.17156 0.00027 0.00000 0.00001 0.00001 2.17157 D3 -2.01723 0.00027 0.00000 -0.00001 -0.00000 -2.01723 D4 2.17157 0.00027 0.00000 0.00001 0.00001 2.17157 D5 -2.00987 -0.00006 0.00000 0.00001 0.00002 -2.00985 D6 0.08453 -0.00006 0.00000 0.00000 0.00000 0.08453 D7 -2.01722 0.00027 0.00000 -0.00001 -0.00000 -2.01723 D8 0.08453 -0.00006 0.00000 0.00000 0.00000 0.08453 D9 2.17892 -0.00006 0.00000 -0.00001 -0.00001 2.17891 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000010 0.001800 YES RMS Displacement 0.000005 0.001200 YES Predicted change in Energy=-1.788043D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0915 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5426 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0913 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0917 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0915 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0913 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0917 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.7679 -DE/DX = 0.0 ! ! A2 A(1,2,5) 107.347 -DE/DX = -0.0002 ! ! A3 A(1,2,6) 106.8103 -DE/DX = 0.0002 ! ! A4 A(3,2,5) 111.8821 -DE/DX = -0.0001 ! ! A5 A(3,2,6) 111.6559 -DE/DX = 0.0001 ! ! A6 A(5,2,6) 107.079 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.7681 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.8821 -DE/DX = -0.0001 ! ! A9 A(2,3,8) 111.656 -DE/DX = 0.0001 ! ! A10 A(4,3,7) 107.3468 -DE/DX = -0.0002 ! ! A11 A(4,3,8) 106.8103 -DE/DX = 0.0002 ! ! A12 A(7,3,8) 107.079 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 3.9998 -DE/DX = 0.0006 ! ! D2 D(1,2,3,7) 124.4213 -DE/DX = 0.0003 ! ! D3 D(1,2,3,8) -115.5787 -DE/DX = 0.0003 ! ! D4 D(5,2,3,4) 124.4215 -DE/DX = 0.0003 ! ! D5 D(5,2,3,7) -115.157 -DE/DX = -0.0001 ! ! D6 D(5,2,3,8) 4.843 -DE/DX = -0.0001 ! ! D7 D(6,2,3,4) -115.5785 -DE/DX = 0.0003 ! ! D8 D(6,2,3,7) 4.843 -DE/DX = -0.0001 ! ! D9 D(6,2,3,8) 124.843 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00067787 RMS(Int)= 0.00126402 Iteration 2 RMS(Cart)= 0.00000157 RMS(Int)= 0.00126402 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126402 Iteration 1 RMS(Cart)= 0.00039787 RMS(Int)= 0.00074189 Iteration 2 RMS(Cart)= 0.00023358 RMS(Int)= 0.00082693 Iteration 3 RMS(Cart)= 0.00013713 RMS(Int)= 0.00094152 Iteration 4 RMS(Cart)= 0.00008050 RMS(Int)= 0.00102385 Iteration 5 RMS(Cart)= 0.00004726 RMS(Int)= 0.00107612 Iteration 6 RMS(Cart)= 0.00002775 RMS(Int)= 0.00110795 Iteration 7 RMS(Cart)= 0.00001629 RMS(Int)= 0.00112700 Iteration 8 RMS(Cart)= 0.00000956 RMS(Int)= 0.00113830 Iteration 9 RMS(Cart)= 0.00000561 RMS(Int)= 0.00114497 Iteration 10 RMS(Cart)= 0.00000330 RMS(Int)= 0.00114890 Iteration 11 RMS(Cart)= 0.00000193 RMS(Int)= 0.00115121 Iteration 12 RMS(Cart)= 0.00000114 RMS(Int)= 0.00115257 Iteration 13 RMS(Cart)= 0.00000067 RMS(Int)= 0.00115337 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000134 -0.040613 0.000794 2 6 0 0.000013 -0.000538 1.091574 3 6 0 1.432403 0.000537 1.664148 4 1 0 2.184216 0.040614 0.873847 5 1 0 -0.577171 -0.856430 1.445564 6 1 0 -0.550528 0.897794 1.377484 7 1 0 1.606532 0.856430 2.318462 8 1 0 1.634162 -0.897793 2.250779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091516 0.000000 3 C 2.195413 1.542590 0.000000 4 H 2.353516 2.195414 1.091516 0.000000 5 H 1.756758 1.091330 2.195577 2.959190 0.000000 6 H 1.754740 1.091714 2.195282 2.909852 1.755747 7 H 2.959187 2.195576 1.091330 1.756755 2.909364 8 H 2.909852 2.195283 1.091714 1.754740 2.353736 6 7 8 6 H 0.000000 7 H 2.353733 0.000000 8 H 2.959670 1.755746 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.3350016 19.6278067 19.6272891 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0449161085 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.67D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000023 0.001109 -0.000057 Rot= 1.000000 -0.000093 -0.000000 0.000232 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8541857424 A.U. after 5 cycles NFock= 5 Conv=0.61D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000006227 -0.000453221 0.000015036 2 6 0.000008110 0.000472509 -0.000010694 3 6 0.000001445 -0.000472519 -0.000013242 4 1 -0.000005786 0.000453200 0.000015359 5 1 -0.000115882 0.000035990 0.000140103 6 1 0.000120767 0.000022064 -0.000142027 7 1 -0.000012723 -0.000035977 0.000181468 8 1 0.000010296 -0.000022046 -0.000186004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000472519 RMS 0.000203859 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000315099 RMS 0.000113605 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 10 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01064 0.05283 0.05290 0.05298 0.15996 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16738 Eigenvalues --- 0.28275 0.34632 0.34636 0.34636 0.34636 Eigenvalues --- 0.34636 0.356891000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.66674281D-06 EMin= 1.06359207D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00367767 RMS(Int)= 0.00001086 Iteration 2 RMS(Cart)= 0.00001053 RMS(Int)= 0.00000244 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000244 Iteration 1 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000072 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06267 0.00000 0.00000 0.00000 0.00000 2.06267 R2 2.91507 -0.00001 0.00000 -0.00009 -0.00009 2.91498 R3 2.06232 0.00008 0.00000 -0.00004 -0.00004 2.06228 R4 2.06304 -0.00008 0.00000 0.00005 0.00005 2.06309 R5 2.06267 0.00000 0.00000 0.00000 0.00000 2.06267 R6 2.06231 0.00008 0.00000 -0.00004 -0.00004 2.06228 R7 2.06304 -0.00008 0.00000 0.00005 0.00005 2.06309 A1 1.95072 0.00000 0.00000 -0.00002 -0.00003 1.95069 A2 1.87068 -0.00009 0.00000 0.00348 0.00347 1.87416 A3 1.86710 0.00009 0.00000 -0.00345 -0.00345 1.86364 A4 1.95115 0.00001 0.00000 0.00178 0.00178 1.95293 A5 1.95033 -0.00001 0.00000 -0.00183 -0.00183 1.94850 A6 1.86888 0.00000 0.00000 0.00003 0.00003 1.86891 A7 1.95072 0.00000 0.00000 -0.00002 -0.00003 1.95069 A8 1.95115 0.00001 0.00000 0.00178 0.00178 1.95293 A9 1.95033 -0.00001 0.00000 -0.00183 -0.00183 1.94850 A10 1.87068 -0.00009 0.00000 0.00348 0.00347 1.87415 A11 1.86710 0.00009 0.00000 -0.00345 -0.00345 1.86365 A12 1.86888 0.00000 0.00000 0.00003 0.00003 1.86890 D1 0.07853 0.00032 0.00000 0.00000 0.00000 0.07854 D2 2.17551 0.00020 0.00000 0.00568 0.00568 2.18119 D3 -2.01329 0.00020 0.00000 0.00568 0.00568 -2.00761 D4 2.17551 0.00020 0.00000 0.00568 0.00568 2.18119 D5 -2.01070 0.00009 0.00000 0.01135 0.01136 -1.99934 D6 0.08369 0.00009 0.00000 0.01136 0.01136 0.09505 D7 -2.01328 0.00020 0.00000 0.00568 0.00568 -2.00760 D8 0.08369 0.00009 0.00000 0.01136 0.01136 0.09505 D9 2.17808 0.00009 0.00000 0.01136 0.01136 2.18944 Item Value Threshold Converged? Maximum Force 0.000124 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.008366 0.001800 NO RMS Displacement 0.003678 0.001200 NO Predicted change in Energy=-3.836737D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000228 -0.042763 0.000904 2 6 0 0.000007 -0.001947 1.091659 3 6 0 1.432349 0.001946 1.664214 4 1 0 2.184072 0.042764 0.873861 5 1 0 -0.579052 -0.854862 1.449691 6 1 0 -0.548587 0.898980 1.373220 7 1 0 1.605050 0.854862 2.322749 8 1 0 1.635695 -0.898979 2.246352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091518 0.000000 3 C 2.195352 1.542543 0.000000 4 H 2.353411 2.195353 1.091518 0.000000 5 H 1.758992 1.091311 2.196787 2.961784 0.000000 6 H 1.752521 1.091742 2.193959 2.906869 1.755772 7 H 2.961781 2.196785 1.091310 1.758989 2.907866 8 H 2.906870 2.193960 1.091742 1.752521 2.354085 6 7 8 6 H 0.000000 7 H 2.354082 0.000000 8 H 2.960761 1.755772 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.3331415 19.6295337 19.6278076 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0454902871 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.68D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000031 -0.001305 0.000080 Rot= 1.000000 0.000109 0.000000 -0.000272 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8541895758 A.U. after 6 cycles NFock= 6 Conv=0.18D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000010866 -0.000856025 0.000031957 2 6 0.000013251 0.001305510 -0.000032785 3 6 0.000012962 -0.001305513 -0.000032802 4 1 -0.000014094 0.000855984 0.000030826 5 1 -0.000000685 0.000000138 0.000000470 6 1 -0.000000501 0.000000195 0.000000545 7 1 0.000000066 -0.000000115 0.000000901 8 1 -0.000000133 -0.000000173 0.000000888 ------------------------------------------------------------------- Cartesian Forces: Max 0.001305513 RMS 0.000450879 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000677762 RMS 0.000199324 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 10 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.83D-06 DEPred=-3.84D-06 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 2.66D-02 DXNew= 5.0454D-01 7.9713D-02 Trust test= 9.99D-01 RLast= 2.66D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01065 0.05264 0.05291 0.05317 0.15994 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16738 Eigenvalues --- 0.28275 0.34632 0.34636 0.34636 0.34636 Eigenvalues --- 0.34636 0.356901000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.06477187D-02 Quartic linear search produced a step of 0.00033. Iteration 1 RMS(Cart)= 0.00000502 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06267 0.00000 0.00000 0.00000 0.00000 2.06267 R2 2.91498 -0.00000 -0.00000 -0.00001 -0.00001 2.91498 R3 2.06228 0.00000 -0.00000 0.00000 0.00000 2.06228 R4 2.06309 0.00000 0.00000 0.00000 0.00000 2.06309 R5 2.06267 0.00000 0.00000 0.00000 0.00000 2.06267 R6 2.06228 0.00000 -0.00000 0.00000 0.00000 2.06228 R7 2.06309 0.00000 0.00000 0.00000 0.00000 2.06309 A1 1.95069 0.00000 -0.00000 0.00001 0.00001 1.95070 A2 1.87416 -0.00022 0.00000 0.00000 0.00000 1.87416 A3 1.86364 0.00023 -0.00000 0.00000 0.00000 1.86365 A4 1.95293 -0.00012 0.00000 -0.00000 -0.00000 1.95293 A5 1.94850 0.00012 -0.00000 -0.00000 -0.00000 1.94850 A6 1.86891 -0.00000 0.00000 -0.00001 -0.00001 1.86890 A7 1.95069 0.00000 -0.00000 0.00001 0.00001 1.95070 A8 1.95293 -0.00012 0.00000 -0.00000 -0.00000 1.95293 A9 1.94850 0.00012 -0.00000 -0.00000 -0.00000 1.94850 A10 1.87415 -0.00022 0.00000 0.00000 0.00000 1.87415 A11 1.86365 0.00023 -0.00000 0.00000 0.00000 1.86365 A12 1.86890 -0.00000 0.00000 -0.00001 -0.00001 1.86890 D1 0.07854 0.00068 0.00000 0.00000 0.00000 0.07854 D2 2.18119 0.00031 0.00000 0.00001 0.00001 2.18120 D3 -2.00761 0.00031 0.00000 -0.00001 -0.00000 -2.00761 D4 2.18119 0.00031 0.00000 0.00001 0.00001 2.18120 D5 -1.99934 -0.00007 0.00000 0.00001 0.00002 -1.99933 D6 0.09505 -0.00007 0.00000 0.00000 0.00000 0.09505 D7 -2.00760 0.00031 0.00000 -0.00001 -0.00000 -2.00761 D8 0.09505 -0.00007 0.00000 0.00000 0.00000 0.09505 D9 2.18944 -0.00006 0.00000 -0.00001 -0.00001 2.18943 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000010 0.001800 YES RMS Displacement 0.000005 0.001200 YES Predicted change in Energy=-2.003742D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0915 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5425 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0913 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0917 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0915 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0913 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0917 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.7664 -DE/DX = 0.0 ! ! A2 A(1,2,5) 107.3812 -DE/DX = -0.0002 ! ! A3 A(1,2,6) 106.779 -DE/DX = 0.0002 ! ! A4 A(3,2,5) 111.8945 -DE/DX = -0.0001 ! ! A5 A(3,2,6) 111.6408 -DE/DX = 0.0001 ! ! A6 A(5,2,6) 107.0804 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.7665 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.8945 -DE/DX = -0.0001 ! ! A9 A(2,3,8) 111.6409 -DE/DX = 0.0001 ! ! A10 A(4,3,7) 107.381 -DE/DX = -0.0002 ! ! A11 A(4,3,8) 106.779 -DE/DX = 0.0002 ! ! A12 A(7,3,8) 107.0803 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 4.4998 -DE/DX = 0.0007 ! ! D2 D(1,2,3,7) 124.9728 -DE/DX = 0.0003 ! ! D3 D(1,2,3,8) -115.0273 -DE/DX = 0.0003 ! ! D4 D(5,2,3,4) 124.973 -DE/DX = 0.0003 ! ! D5 D(5,2,3,7) -114.554 -DE/DX = -0.0001 ! ! D6 D(5,2,3,8) 5.4459 -DE/DX = -0.0001 ! ! D7 D(6,2,3,4) -115.0271 -DE/DX = 0.0003 ! ! D8 D(6,2,3,7) 5.4459 -DE/DX = -0.0001 ! ! D9 D(6,2,3,8) 125.4457 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00067794 RMS(Int)= 0.00126403 Iteration 2 RMS(Cart)= 0.00000157 RMS(Int)= 0.00126403 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126403 Iteration 1 RMS(Cart)= 0.00039792 RMS(Int)= 0.00074190 Iteration 2 RMS(Cart)= 0.00023361 RMS(Int)= 0.00082695 Iteration 3 RMS(Cart)= 0.00013715 RMS(Int)= 0.00094154 Iteration 4 RMS(Cart)= 0.00008052 RMS(Int)= 0.00102387 Iteration 5 RMS(Cart)= 0.00004727 RMS(Int)= 0.00107614 Iteration 6 RMS(Cart)= 0.00002775 RMS(Int)= 0.00110798 Iteration 7 RMS(Cart)= 0.00001629 RMS(Int)= 0.00112703 Iteration 8 RMS(Cart)= 0.00000956 RMS(Int)= 0.00113833 Iteration 9 RMS(Cart)= 0.00000562 RMS(Int)= 0.00114500 Iteration 10 RMS(Cart)= 0.00000330 RMS(Int)= 0.00114893 Iteration 11 RMS(Cart)= 0.00000194 RMS(Int)= 0.00115124 Iteration 12 RMS(Cart)= 0.00000114 RMS(Int)= 0.00115260 Iteration 13 RMS(Cart)= 0.00000067 RMS(Int)= 0.00115340 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000128 -0.045355 0.000991 2 6 0 0.000031 -0.000749 1.091598 3 6 0 1.432373 0.000748 1.664154 4 1 0 2.184084 0.045357 0.873993 5 1 0 -0.578782 -0.853796 1.449716 6 1 0 -0.548768 0.900049 1.373174 7 1 0 1.604837 0.853796 2.322580 8 1 0 1.635857 -0.900048 2.246444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091519 0.000000 3 C 2.195350 1.542539 0.000000 4 H 2.353726 2.195351 1.091519 0.000000 5 H 1.757133 1.091312 2.195672 2.961986 0.000000 6 H 1.754412 1.091743 2.195070 2.906572 1.755771 7 H 2.961983 2.195670 1.091311 1.757130 2.906193 8 H 2.906573 2.195071 1.091743 1.754413 2.354048 6 7 8 6 H 0.000000 7 H 2.354045 0.000000 8 H 2.962353 1.755770 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.3327411 19.6291355 19.6283564 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0455023131 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.68D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000026 0.001109 -0.000064 Rot= 1.000000 -0.000093 -0.000000 0.000232 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8542008437 A.U. after 5 cycles NFock= 5 Conv=0.58D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000008252 -0.000546136 0.000020509 2 6 0.000010206 0.000614312 -0.000015530 3 6 0.000003260 -0.000614320 -0.000018189 4 1 -0.000008091 0.000546112 0.000020724 5 1 -0.000115536 0.000036816 0.000139857 6 1 0.000121098 0.000021165 -0.000142124 7 1 -0.000012806 -0.000036802 0.000181051 8 1 0.000010121 -0.000021147 -0.000186298 ------------------------------------------------------------------- Cartesian Forces: Max 0.000614320 RMS 0.000249338 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000388730 RMS 0.000131865 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 11 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01065 0.05281 0.05291 0.05301 0.15996 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16738 Eigenvalues --- 0.28275 0.34632 0.34636 0.34636 0.34636 Eigenvalues --- 0.34636 0.356901000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.65499730D-06 EMin= 1.06475884D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00367296 RMS(Int)= 0.00001084 Iteration 2 RMS(Cart)= 0.00001051 RMS(Int)= 0.00000243 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000243 Iteration 1 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000072 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06267 0.00000 0.00000 0.00001 0.00001 2.06268 R2 2.91498 -0.00001 0.00000 -0.00010 -0.00010 2.91488 R3 2.06228 0.00008 0.00000 -0.00003 -0.00003 2.06225 R4 2.06309 -0.00008 0.00000 0.00005 0.00005 2.06315 R5 2.06267 0.00000 0.00000 0.00001 0.00001 2.06268 R6 2.06228 0.00008 0.00000 -0.00003 -0.00003 2.06224 R7 2.06309 -0.00008 0.00000 0.00005 0.00005 2.06315 A1 1.95069 0.00000 0.00000 -0.00003 -0.00003 1.95066 A2 1.87128 -0.00012 0.00000 0.00348 0.00347 1.87475 A3 1.86655 0.00012 0.00000 -0.00344 -0.00344 1.86311 A4 1.95137 -0.00000 0.00000 0.00178 0.00177 1.95314 A5 1.95006 -0.00000 0.00000 -0.00183 -0.00183 1.94823 A6 1.86890 0.00000 0.00000 0.00003 0.00003 1.86893 A7 1.95070 0.00000 0.00000 -0.00003 -0.00003 1.95066 A8 1.95136 -0.00000 0.00000 0.00178 0.00177 1.95314 A9 1.95006 -0.00000 0.00000 -0.00183 -0.00183 1.94824 A10 1.87128 -0.00012 0.00000 0.00348 0.00347 1.87475 A11 1.86655 0.00012 0.00000 -0.00344 -0.00344 1.86311 A12 1.86890 0.00000 0.00000 0.00003 0.00003 1.86893 D1 0.08726 0.00039 0.00000 0.00000 0.00000 0.08726 D2 2.18513 0.00024 0.00000 0.00567 0.00567 2.19081 D3 -2.00366 0.00024 0.00000 0.00567 0.00567 -1.99799 D4 2.18514 0.00024 0.00000 0.00567 0.00567 2.19081 D5 -2.00018 0.00009 0.00000 0.01134 0.01134 -1.98883 D6 0.09421 0.00009 0.00000 0.01134 0.01134 0.10555 D7 -2.00366 0.00024 0.00000 0.00567 0.00567 -1.99799 D8 0.09421 0.00009 0.00000 0.01134 0.01134 0.10555 D9 2.18860 0.00009 0.00000 0.01135 0.01134 2.19994 Item Value Threshold Converged? Maximum Force 0.000124 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.008369 0.001800 NO RMS Displacement 0.003673 0.001200 NO Predicted change in Energy=-3.831221D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000233 -0.047502 0.001114 2 6 0 0.000024 -0.002156 1.091694 3 6 0 1.432312 0.002155 1.664227 4 1 0 2.183924 0.047503 0.874010 5 1 0 -0.580657 -0.852208 1.453829 6 1 0 -0.546825 0.901210 1.368909 7 1 0 1.603361 0.852208 2.326853 8 1 0 1.637390 -0.901209 2.242015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091522 0.000000 3 C 2.195282 1.542485 0.000000 4 H 2.353610 2.195283 1.091522 0.000000 5 H 1.759365 1.091293 2.196873 2.964554 0.000000 6 H 1.752196 1.091771 2.193740 2.903572 1.755799 7 H 2.964551 2.196872 1.091293 1.759362 2.904675 8 H 2.903573 2.193742 1.091771 1.752197 2.354437 6 7 8 6 H 0.000000 7 H 2.354433 0.000000 8 H 2.963414 1.755798 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.3306753 19.6310709 19.6289417 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0461475611 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.68D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000035 -0.001303 0.000089 Rot= 1.000000 0.000109 0.000000 -0.000272 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8542046712 A.U. after 6 cycles NFock= 6 Conv=0.19D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000013382 -0.000948161 0.000039349 2 6 0.000015583 0.001446024 -0.000040288 3 6 0.000016444 -0.001446026 -0.000039842 4 1 -0.000017365 0.000948118 0.000037919 5 1 -0.000000719 0.000000170 0.000000451 6 1 -0.000000541 0.000000171 0.000000568 7 1 0.000000101 -0.000000147 0.000000910 8 1 -0.000000122 -0.000000149 0.000000934 ------------------------------------------------------------------- Cartesian Forces: Max 0.001446026 RMS 0.000499463 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000750847 RMS 0.000220820 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 11 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.83D-06 DEPred=-3.83D-06 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 2.65D-02 DXNew= 5.0454D-01 7.9606D-02 Trust test= 9.99D-01 RLast= 2.65D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01066 0.05261 0.05291 0.05320 0.15994 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16738 Eigenvalues --- 0.28274 0.34631 0.34636 0.34636 0.34636 Eigenvalues --- 0.34636 0.356901000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.06607823D-02 Quartic linear search produced a step of 0.00025. Iteration 1 RMS(Cart)= 0.00000534 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06268 0.00000 0.00000 0.00000 0.00000 2.06268 R2 2.91488 -0.00000 -0.00000 -0.00001 -0.00001 2.91487 R3 2.06225 0.00000 -0.00000 0.00000 0.00000 2.06225 R4 2.06315 0.00000 0.00000 0.00000 0.00000 2.06315 R5 2.06268 0.00000 0.00000 0.00000 0.00000 2.06268 R6 2.06224 0.00000 -0.00000 0.00000 0.00000 2.06225 R7 2.06315 0.00000 0.00000 0.00000 0.00000 2.06315 A1 1.95066 0.00000 -0.00000 0.00001 0.00001 1.95067 A2 1.87475 -0.00025 0.00000 0.00000 0.00000 1.87475 A3 1.86311 0.00025 -0.00000 0.00000 0.00000 1.86311 A4 1.95314 -0.00013 0.00000 -0.00000 -0.00000 1.95314 A5 1.94823 0.00013 -0.00000 -0.00000 -0.00000 1.94823 A6 1.86893 -0.00000 0.00000 -0.00001 -0.00001 1.86892 A7 1.95066 0.00000 -0.00000 0.00001 0.00001 1.95067 A8 1.95314 -0.00013 0.00000 -0.00000 -0.00000 1.95314 A9 1.94824 0.00013 -0.00000 -0.00000 -0.00000 1.94823 A10 1.87475 -0.00025 0.00000 0.00000 0.00000 1.87475 A11 1.86311 0.00025 -0.00000 0.00000 0.00000 1.86311 A12 1.86893 -0.00000 0.00000 -0.00001 -0.00001 1.86892 D1 0.08726 0.00075 0.00000 0.00000 0.00000 0.08726 D2 2.19081 0.00034 0.00000 0.00001 0.00001 2.19081 D3 -1.99799 0.00034 0.00000 -0.00001 -0.00000 -1.99800 D4 2.19081 0.00034 0.00000 0.00001 0.00001 2.19082 D5 -1.98883 -0.00007 0.00000 0.00001 0.00002 -1.98882 D6 0.10555 -0.00007 0.00000 0.00000 0.00000 0.10556 D7 -1.99799 0.00034 0.00000 -0.00001 -0.00000 -1.99799 D8 0.10555 -0.00007 0.00000 0.00000 0.00000 0.10556 D9 2.19994 -0.00007 0.00000 -0.00001 -0.00001 2.19993 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000012 0.001800 YES RMS Displacement 0.000005 0.001200 YES Predicted change in Energy=-2.217256D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0915 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5425 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0913 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0918 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0915 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0913 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0918 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.7646 -DE/DX = 0.0 ! ! A2 A(1,2,5) 107.4153 -DE/DX = -0.0002 ! ! A3 A(1,2,6) 106.7481 -DE/DX = 0.0003 ! ! A4 A(3,2,5) 111.9067 -DE/DX = -0.0001 ! ! A5 A(3,2,6) 111.6256 -DE/DX = 0.0001 ! ! A6 A(5,2,6) 107.0819 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.7648 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.9066 -DE/DX = -0.0001 ! ! A9 A(2,3,8) 111.6257 -DE/DX = 0.0001 ! ! A10 A(4,3,7) 107.4151 -DE/DX = -0.0002 ! ! A11 A(4,3,8) 106.7482 -DE/DX = 0.0003 ! ! A12 A(7,3,8) 107.0819 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 4.9998 -DE/DX = 0.0008 ! ! D2 D(1,2,3,7) 125.5239 -DE/DX = 0.0003 ! ! D3 D(1,2,3,8) -114.4765 -DE/DX = 0.0003 ! ! D4 D(5,2,3,4) 125.5241 -DE/DX = 0.0003 ! ! D5 D(5,2,3,7) -113.9518 -DE/DX = -0.0001 ! ! D6 D(5,2,3,8) 6.0478 -DE/DX = -0.0001 ! ! D7 D(6,2,3,4) -114.4762 -DE/DX = 0.0003 ! ! D8 D(6,2,3,7) 6.0478 -DE/DX = -0.0001 ! ! D9 D(6,2,3,8) 126.0474 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00067802 RMS(Int)= 0.00126404 Iteration 2 RMS(Cart)= 0.00000157 RMS(Int)= 0.00126404 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126404 Iteration 1 RMS(Cart)= 0.00039797 RMS(Int)= 0.00074191 Iteration 2 RMS(Cart)= 0.00023365 RMS(Int)= 0.00082696 Iteration 3 RMS(Cart)= 0.00013717 RMS(Int)= 0.00094156 Iteration 4 RMS(Cart)= 0.00008053 RMS(Int)= 0.00102389 Iteration 5 RMS(Cart)= 0.00004728 RMS(Int)= 0.00107617 Iteration 6 RMS(Cart)= 0.00002776 RMS(Int)= 0.00110800 Iteration 7 RMS(Cart)= 0.00001630 RMS(Int)= 0.00112705 Iteration 8 RMS(Cart)= 0.00000957 RMS(Int)= 0.00113836 Iteration 9 RMS(Cart)= 0.00000562 RMS(Int)= 0.00114503 Iteration 10 RMS(Cart)= 0.00000330 RMS(Int)= 0.00114896 Iteration 11 RMS(Cart)= 0.00000194 RMS(Int)= 0.00115127 Iteration 12 RMS(Cart)= 0.00000114 RMS(Int)= 0.00115263 Iteration 13 RMS(Cart)= 0.00000067 RMS(Int)= 0.00115343 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000122 -0.050094 0.001210 2 6 0 0.000051 -0.000959 1.091626 3 6 0 1.432339 0.000958 1.664160 4 1 0 2.183937 0.050095 0.874156 5 1 0 -0.580383 -0.851142 1.453852 6 1 0 -0.547002 0.902279 1.368862 7 1 0 1.603146 0.851142 2.326680 8 1 0 1.637551 -0.902278 2.242104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091522 0.000000 3 C 2.195280 1.542481 0.000000 4 H 2.353958 2.195281 1.091522 0.000000 5 H 1.757507 1.091294 2.195758 2.964750 0.000000 6 H 1.754090 1.091772 2.194852 2.903271 1.755797 7 H 2.964747 2.195757 1.091294 1.757505 2.902998 8 H 2.903272 2.194853 1.091772 1.754091 2.354396 6 7 8 6 H 0.000000 7 H 2.354393 0.000000 8 H 2.965004 1.755796 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.3302326 19.6306206 19.6295398 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0461556041 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.68D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000028 0.001109 -0.000070 Rot= 1.000000 -0.000093 -0.000000 0.000232 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8542174822 A.U. after 5 cycles NFock= 5 Conv=0.57D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000010519 -0.000638194 0.000026718 2 6 0.000012502 0.000754813 -0.000021123 3 6 0.000005452 -0.000754820 -0.000023822 4 1 -0.000010729 0.000638168 0.000026789 5 1 -0.000115186 0.000037633 0.000139605 6 1 0.000121427 0.000020260 -0.000142211 7 1 -0.000012888 -0.000037619 0.000180628 8 1 0.000009941 -0.000020242 -0.000186585 ------------------------------------------------------------------- Cartesian Forces: Max 0.000754820 RMS 0.000295521 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000461717 RMS 0.000150855 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 12 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01066 0.05278 0.05291 0.05304 0.15996 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16738 Eigenvalues --- 0.28274 0.34631 0.34636 0.34636 0.34636 Eigenvalues --- 0.34636 0.356901000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.64200085D-06 EMin= 1.06606480D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00366774 RMS(Int)= 0.00001080 Iteration 2 RMS(Cart)= 0.00001048 RMS(Int)= 0.00000243 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000243 Iteration 1 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000072 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06268 0.00000 0.00000 0.00001 0.00001 2.06268 R2 2.91487 -0.00001 0.00000 -0.00011 -0.00011 2.91476 R3 2.06225 0.00008 0.00000 -0.00003 -0.00003 2.06221 R4 2.06315 -0.00008 0.00000 0.00005 0.00005 2.06320 R5 2.06268 0.00000 0.00000 0.00001 0.00001 2.06268 R6 2.06225 0.00008 0.00000 -0.00003 -0.00003 2.06221 R7 2.06315 -0.00008 0.00000 0.00005 0.00005 2.06320 A1 1.95066 0.00000 0.00000 -0.00003 -0.00004 1.95063 A2 1.87188 -0.00014 0.00000 0.00347 0.00347 1.87534 A3 1.86602 0.00014 0.00000 -0.00343 -0.00344 1.86258 A4 1.95158 -0.00002 0.00000 0.00177 0.00177 1.95335 A5 1.94980 0.00001 0.00000 -0.00183 -0.00183 1.94797 A6 1.86893 0.00000 0.00000 0.00003 0.00003 1.86896 A7 1.95066 0.00000 0.00000 -0.00003 -0.00004 1.95063 A8 1.95158 -0.00002 0.00000 0.00177 0.00177 1.95335 A9 1.94980 0.00001 0.00000 -0.00183 -0.00183 1.94797 A10 1.87187 -0.00014 0.00000 0.00347 0.00347 1.87534 A11 1.86602 0.00014 0.00000 -0.00343 -0.00344 1.86258 A12 1.86893 0.00000 0.00000 0.00003 0.00003 1.86896 D1 0.09599 0.00046 0.00000 0.00000 0.00000 0.09599 D2 2.19475 0.00027 0.00000 0.00566 0.00566 2.20041 D3 -1.99405 0.00027 0.00000 0.00566 0.00566 -1.98839 D4 2.19475 0.00027 0.00000 0.00566 0.00566 2.20042 D5 -1.98967 0.00008 0.00000 0.01132 0.01133 -1.97834 D6 0.10472 0.00008 0.00000 0.01133 0.01133 0.11604 D7 -1.99405 0.00027 0.00000 0.00566 0.00566 -1.98838 D8 0.10472 0.00008 0.00000 0.01133 0.01133 0.11604 D9 2.19910 0.00008 0.00000 0.01133 0.01132 2.21043 Item Value Threshold Converged? Maximum Force 0.000124 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.008371 0.001800 NO RMS Displacement 0.003668 0.001200 NO Predicted change in Energy=-3.825077D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000237 -0.052237 0.001346 2 6 0 0.000044 -0.002363 1.091731 3 6 0 1.432272 0.002362 1.664241 4 1 0 2.183761 0.052239 0.874174 5 1 0 -0.582252 -0.849534 1.457950 6 1 0 -0.545058 0.903416 1.364598 7 1 0 1.601676 0.849534 2.330938 8 1 0 1.639082 -0.903415 2.237674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091526 0.000000 3 C 2.195205 1.542422 0.000000 4 H 2.353831 2.195206 1.091526 0.000000 5 H 1.759737 1.091276 2.196950 2.967291 0.000000 6 H 1.751878 1.091800 2.193517 2.900253 1.755828 7 H 2.967288 2.196950 1.091276 1.759734 2.901463 8 H 2.900255 2.193518 1.091800 1.751878 2.354824 6 7 8 6 H 0.000000 7 H 2.354821 0.000000 8 H 2.966035 1.755827 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.3279628 19.6327623 19.6301907 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0468709911 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.68D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000039 -0.001301 0.000098 Rot= 1.000000 0.000109 0.000000 -0.000272 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8542213031 A.U. after 6 cycles NFock= 6 Conv=0.19D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000016138 -0.001039356 0.000047465 2 6 0.000018122 0.001585095 -0.000048528 3 6 0.000020285 -0.001585095 -0.000047559 4 1 -0.000020962 0.001039312 0.000045702 5 1 -0.000000750 0.000000201 0.000000431 6 1 -0.000000580 0.000000145 0.000000591 7 1 0.000000134 -0.000000178 0.000000918 8 1 -0.000000111 -0.000000124 0.000000979 ------------------------------------------------------------------- Cartesian Forces: Max 0.001585095 RMS 0.000547566 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000823228 RMS 0.000242109 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 12 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.82D-06 DEPred=-3.83D-06 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 2.65D-02 DXNew= 5.0454D-01 7.9488D-02 Trust test= 9.99D-01 RLast= 2.65D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01068 0.05259 0.05291 0.05324 0.15994 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16738 Eigenvalues --- 0.28274 0.34631 0.34636 0.34636 0.34636 Eigenvalues --- 0.34636 0.356901000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.06752223D-02 Quartic linear search produced a step of 0.00017. Iteration 1 RMS(Cart)= 0.00000570 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06268 0.00000 0.00000 0.00000 0.00000 2.06268 R2 2.91476 -0.00000 -0.00000 -0.00001 -0.00001 2.91475 R3 2.06221 0.00000 -0.00000 0.00000 0.00000 2.06221 R4 2.06320 0.00000 0.00000 0.00000 0.00000 2.06320 R5 2.06268 0.00000 0.00000 0.00000 0.00000 2.06268 R6 2.06221 0.00000 -0.00000 0.00000 0.00000 2.06221 R7 2.06320 0.00000 0.00000 0.00000 0.00000 2.06320 A1 1.95063 0.00000 -0.00000 0.00001 0.00001 1.95064 A2 1.87534 -0.00027 0.00000 0.00000 0.00000 1.87534 A3 1.86258 0.00027 -0.00000 0.00000 0.00000 1.86258 A4 1.95335 -0.00015 0.00000 -0.00000 -0.00000 1.95334 A5 1.94797 0.00015 -0.00000 -0.00000 -0.00000 1.94797 A6 1.86896 0.00000 0.00000 -0.00001 -0.00001 1.86895 A7 1.95063 0.00000 -0.00000 0.00001 0.00001 1.95064 A8 1.95335 -0.00015 0.00000 -0.00000 -0.00000 1.95334 A9 1.94797 0.00015 -0.00000 -0.00000 -0.00000 1.94797 A10 1.87534 -0.00027 0.00000 0.00000 0.00000 1.87534 A11 1.86258 0.00027 -0.00000 0.00000 0.00000 1.86258 A12 1.86896 0.00000 0.00000 -0.00001 -0.00001 1.86895 D1 0.09599 0.00082 0.00000 0.00000 0.00000 0.09599 D2 2.20041 0.00037 0.00000 0.00001 0.00001 2.20042 D3 -1.98839 0.00037 0.00000 -0.00001 -0.00001 -1.98839 D4 2.20042 0.00037 0.00000 0.00001 0.00001 2.20043 D5 -1.97834 -0.00008 0.00000 0.00001 0.00002 -1.97833 D6 0.11604 -0.00008 0.00000 0.00000 0.00000 0.11604 D7 -1.98838 0.00037 0.00000 -0.00001 -0.00001 -1.98839 D8 0.11604 -0.00008 0.00000 0.00000 0.00000 0.11604 D9 2.21043 -0.00008 0.00000 -0.00001 -0.00001 2.21041 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000014 0.001800 YES RMS Displacement 0.000006 0.001200 YES Predicted change in Energy=-2.428634D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0915 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5424 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0913 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0918 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0915 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0913 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0918 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.7627 -DE/DX = 0.0 ! ! A2 A(1,2,5) 107.4492 -DE/DX = -0.0003 ! ! A3 A(1,2,6) 106.7178 -DE/DX = 0.0003 ! ! A4 A(3,2,5) 111.9185 -DE/DX = -0.0001 ! ! A5 A(3,2,6) 111.6104 -DE/DX = 0.0001 ! ! A6 A(5,2,6) 107.0836 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.7628 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.9185 -DE/DX = -0.0001 ! ! A9 A(2,3,8) 111.6105 -DE/DX = 0.0001 ! ! A10 A(4,3,7) 107.449 -DE/DX = -0.0003 ! ! A11 A(4,3,8) 106.7179 -DE/DX = 0.0003 ! ! A12 A(7,3,8) 107.0835 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 5.4998 -DE/DX = 0.0008 ! ! D2 D(1,2,3,7) 126.0744 -DE/DX = 0.0004 ! ! D3 D(1,2,3,8) -113.9262 -DE/DX = 0.0004 ! ! D4 D(5,2,3,4) 126.0747 -DE/DX = 0.0004 ! ! D5 D(5,2,3,7) -113.3507 -DE/DX = -0.0001 ! ! D6 D(5,2,3,8) 6.6487 -DE/DX = -0.0001 ! ! D7 D(6,2,3,4) -113.9259 -DE/DX = 0.0004 ! ! D8 D(6,2,3,7) 6.6487 -DE/DX = -0.0001 ! ! D9 D(6,2,3,8) 126.6481 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00067811 RMS(Int)= 0.00126404 Iteration 2 RMS(Cart)= 0.00000157 RMS(Int)= 0.00126404 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126404 Iteration 1 RMS(Cart)= 0.00039803 RMS(Int)= 0.00074193 Iteration 2 RMS(Cart)= 0.00023369 RMS(Int)= 0.00082698 Iteration 3 RMS(Cart)= 0.00013720 RMS(Int)= 0.00094158 Iteration 4 RMS(Cart)= 0.00008055 RMS(Int)= 0.00102392 Iteration 5 RMS(Cart)= 0.00004729 RMS(Int)= 0.00107619 Iteration 6 RMS(Cart)= 0.00002776 RMS(Int)= 0.00110803 Iteration 7 RMS(Cart)= 0.00001630 RMS(Int)= 0.00112709 Iteration 8 RMS(Cart)= 0.00000957 RMS(Int)= 0.00113839 Iteration 9 RMS(Cart)= 0.00000562 RMS(Int)= 0.00114506 Iteration 10 RMS(Cart)= 0.00000330 RMS(Int)= 0.00114899 Iteration 11 RMS(Cart)= 0.00000194 RMS(Int)= 0.00115131 Iteration 12 RMS(Cart)= 0.00000114 RMS(Int)= 0.00115267 Iteration 13 RMS(Cart)= 0.00000067 RMS(Int)= 0.00115347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000117 -0.054828 0.001451 2 6 0 0.000073 -0.001166 1.091658 3 6 0 1.432302 0.001165 1.664168 4 1 0 2.183775 0.054830 0.874334 5 1 0 -0.581972 -0.848470 1.457972 6 1 0 -0.545232 0.904485 1.364549 7 1 0 1.601458 0.848470 2.330761 8 1 0 1.639241 -0.904483 2.237758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091526 0.000000 3 C 2.195203 1.542418 0.000000 4 H 2.354212 2.195204 1.091526 0.000000 5 H 1.757881 1.091277 2.195836 2.967481 0.000000 6 H 1.753774 1.091801 2.194629 2.899948 1.755826 7 H 2.967478 2.195835 1.091277 1.757878 2.899781 8 H 2.899950 2.194630 1.091801 1.753774 2.354781 6 7 8 6 H 0.000000 7 H 2.354778 0.000000 8 H 2.967622 1.755825 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.3274780 19.6322596 19.6308379 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0468749607 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.68D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000031 0.001109 -0.000077 Rot= 1.000000 -0.000093 -0.000000 0.000232 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8542356423 A.U. after 5 cycles NFock= 5 Conv=0.56D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000013026 -0.000729307 0.000033649 2 6 0.000015007 0.000893878 -0.000027454 3 6 0.000008002 -0.000893882 -0.000030135 4 1 -0.000013691 0.000729279 0.000033542 5 1 -0.000114835 0.000038442 0.000139349 6 1 0.000121753 0.000019350 -0.000142288 7 1 -0.000012968 -0.000038428 0.000180201 8 1 0.000009756 -0.000019333 -0.000186863 ------------------------------------------------------------------- Cartesian Forces: Max 0.000893882 RMS 0.000341893 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000533993 RMS 0.000170242 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 13 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01068 0.05276 0.05291 0.05307 0.15995 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16738 Eigenvalues --- 0.28274 0.34631 0.34636 0.34636 0.34636 Eigenvalues --- 0.34636 0.356901000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.62778105D-06 EMin= 1.06750837D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00366200 RMS(Int)= 0.00001077 Iteration 2 RMS(Cart)= 0.00001045 RMS(Int)= 0.00000242 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000242 Iteration 1 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06269 0.00000 0.00000 0.00001 0.00001 2.06269 R2 2.91475 -0.00001 0.00000 -0.00012 -0.00012 2.91463 R3 2.06221 0.00008 0.00000 -0.00003 -0.00003 2.06218 R4 2.06320 -0.00008 0.00000 0.00005 0.00005 2.06326 R5 2.06269 0.00000 0.00000 0.00001 0.00001 2.06269 R6 2.06221 0.00008 0.00000 -0.00003 -0.00003 2.06218 R7 2.06320 -0.00008 0.00000 0.00005 0.00005 2.06326 A1 1.95063 0.00000 0.00000 -0.00003 -0.00004 1.95059 A2 1.87247 -0.00016 0.00000 0.00347 0.00346 1.87593 A3 1.86549 0.00017 0.00000 -0.00343 -0.00343 1.86206 A4 1.95178 -0.00003 0.00000 0.00177 0.00176 1.95355 A5 1.94953 0.00002 0.00000 -0.00183 -0.00183 1.94770 A6 1.86896 0.00000 0.00000 0.00004 0.00004 1.86899 A7 1.95063 0.00000 0.00000 -0.00003 -0.00004 1.95059 A8 1.95178 -0.00003 0.00000 0.00177 0.00176 1.95355 A9 1.94953 0.00002 0.00000 -0.00183 -0.00183 1.94771 A10 1.87247 -0.00016 0.00000 0.00347 0.00346 1.87593 A11 1.86549 0.00017 0.00000 -0.00343 -0.00343 1.86206 A12 1.86896 0.00000 0.00000 0.00004 0.00004 1.86899 D1 0.10471 0.00053 0.00000 0.00000 0.00000 0.10472 D2 2.20436 0.00030 0.00000 0.00565 0.00566 2.21001 D3 -1.98444 0.00030 0.00000 0.00565 0.00565 -1.97879 D4 2.20436 0.00030 0.00000 0.00565 0.00566 2.21002 D5 -1.97918 0.00007 0.00000 0.01131 0.01131 -1.96787 D6 0.11520 0.00007 0.00000 0.01131 0.01131 0.12651 D7 -1.98444 0.00030 0.00000 0.00565 0.00565 -1.97879 D8 0.11520 0.00007 0.00000 0.01131 0.01131 0.12651 D9 2.20959 0.00007 0.00000 0.01131 0.01130 2.22089 Item Value Threshold Converged? Maximum Force 0.000124 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.008372 0.001800 NO RMS Displacement 0.003662 0.001200 NO Predicted change in Energy=-3.818316D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000242 -0.056968 0.001599 2 6 0 0.000065 -0.002568 1.091772 3 6 0 1.432228 0.002567 1.664256 4 1 0 2.183582 0.056969 0.874354 5 1 0 -0.583836 -0.846843 1.462053 6 1 0 -0.543286 0.905596 1.360285 7 1 0 1.599995 0.846843 2.335003 8 1 0 1.640771 -0.905595 2.233328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091530 0.000000 3 C 2.195121 1.542353 0.000000 4 H 2.354073 2.195122 1.091530 0.000000 5 H 1.760107 1.091260 2.197020 2.969995 0.000000 6 H 1.751565 1.091830 2.193288 2.896913 1.755860 7 H 2.969992 2.197019 1.091260 1.760105 2.898228 8 H 2.896915 2.193290 1.091830 1.751566 2.355248 6 7 8 6 H 0.000000 7 H 2.355244 0.000000 8 H 2.968623 1.755858 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.3250063 19.6346053 19.6315529 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0476595091 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.68D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000042 -0.001298 0.000106 Rot= 1.000000 0.000108 0.000000 -0.000271 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8542394561 A.U. after 6 cycles NFock= 6 Conv=0.19D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000019131 -0.001129523 0.000056289 2 6 0.000020875 0.001722589 -0.000057483 3 6 0.000024464 -0.001722589 -0.000055942 4 1 -0.000024876 0.001129480 0.000054162 5 1 -0.000000780 0.000000230 0.000000412 6 1 -0.000000620 0.000000118 0.000000613 7 1 0.000000166 -0.000000207 0.000000926 8 1 -0.000000099 -0.000000099 0.000001023 ------------------------------------------------------------------- Cartesian Forces: Max 0.001722589 RMS 0.000595145 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000894841 RMS 0.000263173 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 13 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.81D-06 DEPred=-3.82D-06 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 2.65D-02 DXNew= 5.0454D-01 7.9358D-02 Trust test= 9.99D-01 RLast= 2.65D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01069 0.05256 0.05291 0.05327 0.15993 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16738 Eigenvalues --- 0.28273 0.34631 0.34636 0.34636 0.34636 Eigenvalues --- 0.34636 0.356911000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.06910219D-02 Quartic linear search produced a step of 0.00009. Iteration 1 RMS(Cart)= 0.00000609 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06269 0.00000 0.00000 0.00000 0.00000 2.06269 R2 2.91463 -0.00000 -0.00000 -0.00001 -0.00001 2.91462 R3 2.06218 0.00000 -0.00000 0.00000 0.00000 2.06218 R4 2.06326 0.00000 0.00000 0.00000 0.00000 2.06326 R5 2.06269 0.00000 0.00000 0.00000 0.00000 2.06269 R6 2.06218 0.00000 -0.00000 0.00000 0.00000 2.06218 R7 2.06326 0.00000 0.00000 0.00000 0.00000 2.06326 A1 1.95059 -0.00000 -0.00000 0.00001 0.00001 1.95060 A2 1.87593 -0.00029 0.00000 0.00000 0.00000 1.87593 A3 1.86206 0.00030 -0.00000 0.00000 0.00000 1.86206 A4 1.95355 -0.00016 0.00000 -0.00000 -0.00000 1.95355 A5 1.94770 0.00016 -0.00000 -0.00000 -0.00000 1.94770 A6 1.86899 0.00000 0.00000 -0.00001 -0.00001 1.86898 A7 1.95059 -0.00000 -0.00000 0.00001 0.00001 1.95060 A8 1.95355 -0.00016 0.00000 -0.00000 -0.00000 1.95355 A9 1.94771 0.00016 -0.00000 -0.00000 -0.00000 1.94770 A10 1.87593 -0.00029 0.00000 0.00000 0.00000 1.87593 A11 1.86206 0.00030 -0.00000 0.00000 0.00000 1.86206 A12 1.86899 0.00000 0.00000 -0.00001 -0.00001 1.86898 D1 0.10472 0.00089 0.00000 0.00000 0.00000 0.10472 D2 2.21001 0.00040 0.00000 0.00001 0.00001 2.21002 D3 -1.97879 0.00040 0.00000 -0.00001 -0.00001 -1.97880 D4 2.21002 0.00040 0.00000 0.00001 0.00001 2.21003 D5 -1.96787 -0.00009 0.00000 0.00001 0.00002 -1.96786 D6 0.12651 -0.00009 0.00000 0.00000 0.00000 0.12651 D7 -1.97879 0.00040 0.00000 -0.00001 -0.00001 -1.97879 D8 0.12651 -0.00009 0.00000 0.00000 0.00000 0.12651 D9 2.22089 -0.00009 0.00000 -0.00001 -0.00001 2.22088 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000015 0.001800 YES RMS Displacement 0.000006 0.001200 YES Predicted change in Energy=-2.637789D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0915 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5424 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0913 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0918 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0915 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0913 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0918 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.7606 -DE/DX = 0.0 ! ! A2 A(1,2,5) 107.4829 -DE/DX = -0.0003 ! ! A3 A(1,2,6) 106.6879 -DE/DX = 0.0003 ! ! A4 A(3,2,5) 111.93 -DE/DX = -0.0002 ! ! A5 A(3,2,6) 111.5951 -DE/DX = 0.0002 ! ! A6 A(5,2,6) 107.0855 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.7607 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.93 -DE/DX = -0.0002 ! ! A9 A(2,3,8) 111.5953 -DE/DX = 0.0002 ! ! A10 A(4,3,7) 107.4827 -DE/DX = -0.0003 ! ! A11 A(4,3,8) 106.688 -DE/DX = 0.0003 ! ! A12 A(7,3,8) 107.0853 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 5.9998 -DE/DX = 0.0009 ! ! D2 D(1,2,3,7) 126.6245 -DE/DX = 0.0004 ! ! D3 D(1,2,3,8) -113.3764 -DE/DX = 0.0004 ! ! D4 D(5,2,3,4) 126.6247 -DE/DX = 0.0004 ! ! D5 D(5,2,3,7) -112.7507 -DE/DX = -0.0001 ! ! D6 D(5,2,3,8) 7.2484 -DE/DX = -0.0001 ! ! D7 D(6,2,3,4) -113.3761 -DE/DX = 0.0004 ! ! D8 D(6,2,3,7) 7.2485 -DE/DX = -0.0001 ! ! D9 D(6,2,3,8) 127.2477 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00067821 RMS(Int)= 0.00126405 Iteration 2 RMS(Cart)= 0.00000157 RMS(Int)= 0.00126405 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126405 Iteration 1 RMS(Cart)= 0.00039810 RMS(Int)= 0.00074194 Iteration 2 RMS(Cart)= 0.00023373 RMS(Int)= 0.00082700 Iteration 3 RMS(Cart)= 0.00013722 RMS(Int)= 0.00094160 Iteration 4 RMS(Cart)= 0.00008056 RMS(Int)= 0.00102395 Iteration 5 RMS(Cart)= 0.00004730 RMS(Int)= 0.00107623 Iteration 6 RMS(Cart)= 0.00002777 RMS(Int)= 0.00110807 Iteration 7 RMS(Cart)= 0.00001630 RMS(Int)= 0.00112712 Iteration 8 RMS(Cart)= 0.00000957 RMS(Int)= 0.00113842 Iteration 9 RMS(Cart)= 0.00000562 RMS(Int)= 0.00114510 Iteration 10 RMS(Cart)= 0.00000330 RMS(Int)= 0.00114903 Iteration 11 RMS(Cart)= 0.00000194 RMS(Int)= 0.00115135 Iteration 12 RMS(Cart)= 0.00000114 RMS(Int)= 0.00115271 Iteration 13 RMS(Cart)= 0.00000067 RMS(Int)= 0.00115350 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000111 -0.059559 0.001714 2 6 0 0.000096 -0.001371 1.091693 3 6 0 1.432261 0.001370 1.664177 4 1 0 2.183598 0.059560 0.874528 5 1 0 -0.583551 -0.845778 1.462074 6 1 0 -0.543456 0.906665 1.360236 7 1 0 1.599774 0.845778 2.334821 8 1 0 1.640928 -0.906664 2.233410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091531 0.000000 3 C 2.195119 1.542349 0.000000 4 H 2.354487 2.195120 1.091531 0.000000 5 H 1.758253 1.091261 2.195906 2.970179 0.000000 6 H 1.753463 1.091830 2.194401 2.896605 1.755858 7 H 2.970176 2.195905 1.091261 1.758251 2.896543 8 H 2.896607 2.194403 1.091830 1.753464 2.355202 6 7 8 6 H 0.000000 7 H 2.355198 0.000000 8 H 2.970207 1.755856 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.3244799 19.6340502 19.6322491 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0476594040 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.68D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000034 0.001109 -0.000083 Rot= 1.000000 -0.000093 -0.000000 0.000232 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8542553073 A.U. after 5 cycles NFock= 5 Conv=0.55D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000015768 -0.000819389 0.000041284 2 6 0.000017723 0.001031375 -0.000034505 3 6 0.000010897 -0.001031377 -0.000037115 4 1 -0.000016968 0.000819360 0.000040967 5 1 -0.000114484 0.000039243 0.000139087 6 1 0.000122075 0.000018436 -0.000142357 7 1 -0.000013045 -0.000039228 0.000179771 8 1 0.000009569 -0.000018419 -0.000187133 ------------------------------------------------------------------- Cartesian Forces: Max 0.001031377 RMS 0.000388164 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000605495 RMS 0.000189816 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 14 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01069 0.05273 0.05292 0.05310 0.15995 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16738 Eigenvalues --- 0.28273 0.34631 0.34636 0.34636 0.34636 Eigenvalues --- 0.34636 0.356911000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.61236663D-06 EMin= 1.06908788D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00365577 RMS(Int)= 0.00001073 Iteration 2 RMS(Cart)= 0.00001041 RMS(Int)= 0.00000241 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000241 Iteration 1 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06269 0.00000 0.00000 0.00001 0.00001 2.06270 R2 2.91462 -0.00001 0.00000 -0.00013 -0.00013 2.91448 R3 2.06218 0.00008 0.00000 -0.00003 -0.00003 2.06215 R4 2.06326 -0.00008 0.00000 0.00005 0.00005 2.06332 R5 2.06269 0.00000 0.00000 0.00001 0.00001 2.06270 R6 2.06218 0.00008 0.00000 -0.00003 -0.00003 2.06215 R7 2.06326 -0.00008 0.00000 0.00005 0.00005 2.06332 A1 1.95059 0.00000 0.00000 -0.00004 -0.00004 1.95055 A2 1.87306 -0.00019 0.00000 0.00346 0.00346 1.87652 A3 1.86497 0.00019 0.00000 -0.00342 -0.00343 1.86154 A4 1.95199 -0.00004 0.00000 0.00176 0.00176 1.95374 A5 1.94927 0.00004 0.00000 -0.00183 -0.00183 1.94744 A6 1.86899 0.00000 0.00000 0.00004 0.00004 1.86903 A7 1.95059 0.00000 0.00000 -0.00004 -0.00004 1.95055 A8 1.95198 -0.00004 0.00000 0.00176 0.00176 1.95374 A9 1.94927 0.00004 0.00000 -0.00183 -0.00183 1.94744 A10 1.87306 -0.00019 0.00000 0.00346 0.00346 1.87651 A11 1.86497 0.00019 0.00000 -0.00342 -0.00342 1.86155 A12 1.86899 0.00000 0.00000 0.00004 0.00004 1.86903 D1 0.11344 0.00061 0.00000 0.00000 0.00000 0.11344 D2 2.21396 0.00033 0.00000 0.00564 0.00565 2.21960 D3 -1.97485 0.00034 0.00000 0.00564 0.00564 -1.96921 D4 2.21396 0.00033 0.00000 0.00564 0.00565 2.21961 D5 -1.96871 0.00006 0.00000 0.01129 0.01129 -1.95742 D6 0.12567 0.00007 0.00000 0.01129 0.01129 0.13696 D7 -1.97484 0.00034 0.00000 0.00564 0.00564 -1.96920 D8 0.12567 0.00007 0.00000 0.01129 0.01129 0.13696 D9 2.22005 0.00007 0.00000 0.01129 0.01128 2.23133 Item Value Threshold Converged? Maximum Force 0.000124 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.008371 0.001800 NO RMS Displacement 0.003656 0.001200 NO Predicted change in Energy=-3.810953D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000247 -0.061694 0.001874 2 6 0 0.000088 -0.002770 1.091817 3 6 0 1.432180 0.002769 1.664272 4 1 0 2.183389 0.061695 0.874550 5 1 0 -0.585409 -0.844133 1.466139 6 1 0 -0.541509 0.907752 1.355973 7 1 0 1.598318 0.844133 2.339047 8 1 0 1.642456 -0.907751 2.228980 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091535 0.000000 3 C 2.195030 1.542279 0.000000 4 H 2.354336 2.195031 1.091535 0.000000 5 H 1.760476 1.091245 2.197081 2.972666 0.000000 6 H 1.751260 1.091859 2.193055 2.893553 1.755894 7 H 2.972664 2.197081 1.091245 1.760474 2.894974 8 H 2.893556 2.193058 1.091859 1.751261 2.355708 6 7 8 6 H 0.000000 7 H 2.355704 0.000000 8 H 2.971177 1.755892 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.3218089 19.6365974 19.6330269 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0485121028 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.68D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000046 -0.001296 0.000115 Rot= 1.000000 0.000108 0.000000 -0.000271 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8542591134 A.U. after 6 cycles NFock= 6 Conv=0.20D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000022356 -0.001218578 0.000065805 2 6 0.000023840 0.001858380 -0.000067136 3 6 0.000028971 -0.001858377 -0.000064976 4 1 -0.000029098 0.001218537 0.000063281 5 1 -0.000000808 0.000000258 0.000000392 6 1 -0.000000660 0.000000090 0.000000635 7 1 0.000000197 -0.000000236 0.000000932 8 1 -0.000000085 -0.000000073 0.000001067 ------------------------------------------------------------------- Cartesian Forces: Max 0.001858380 RMS 0.000642155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000965622 RMS 0.000283993 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 14 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.81D-06 DEPred=-3.81D-06 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 2.64D-02 DXNew= 5.0454D-01 7.9216D-02 Trust test= 9.99D-01 RLast= 2.64D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01071 0.05254 0.05292 0.05330 0.15993 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16738 Eigenvalues --- 0.28272 0.34631 0.34636 0.34636 0.34636 Eigenvalues --- 0.34636 0.356911000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.07081629D-02 Quartic linear search produced a step of 0.00001. Iteration 1 RMS(Cart)= 0.00000650 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06270 0.00000 0.00000 0.00000 0.00000 2.06270 R2 2.91448 -0.00000 -0.00000 -0.00001 -0.00001 2.91448 R3 2.06215 0.00000 -0.00000 0.00000 0.00000 2.06216 R4 2.06332 0.00000 0.00000 0.00000 0.00000 2.06332 R5 2.06270 0.00000 0.00000 0.00000 0.00000 2.06270 R6 2.06215 0.00000 -0.00000 0.00000 0.00000 2.06215 R7 2.06332 0.00000 0.00000 0.00000 0.00000 2.06332 A1 1.95055 -0.00000 -0.00000 0.00001 0.00001 1.95056 A2 1.87652 -0.00032 0.00000 0.00000 0.00000 1.87652 A3 1.86154 0.00032 -0.00000 0.00000 0.00000 1.86155 A4 1.95374 -0.00017 0.00000 -0.00000 -0.00000 1.95374 A5 1.94744 0.00017 -0.00000 -0.00000 -0.00000 1.94744 A6 1.86903 0.00000 0.00000 -0.00001 -0.00001 1.86902 A7 1.95055 -0.00000 -0.00000 0.00001 0.00001 1.95056 A8 1.95374 -0.00017 0.00000 -0.00000 -0.00000 1.95374 A9 1.94744 0.00017 -0.00000 -0.00000 -0.00000 1.94744 A10 1.87651 -0.00032 0.00000 0.00000 0.00000 1.87651 A11 1.86155 0.00032 -0.00000 0.00000 0.00000 1.86155 A12 1.86903 0.00000 0.00000 -0.00001 -0.00001 1.86902 D1 0.11344 0.00097 0.00000 0.00000 0.00000 0.11344 D2 2.21960 0.00044 0.00000 0.00001 0.00001 2.21961 D3 -1.96921 0.00044 0.00000 -0.00001 -0.00001 -1.96921 D4 2.21961 0.00044 0.00000 0.00001 0.00001 2.21961 D5 -1.95742 -0.00009 0.00000 0.00002 0.00002 -1.95740 D6 0.13696 -0.00009 0.00000 0.00000 0.00000 0.13696 D7 -1.96920 0.00044 0.00000 -0.00001 -0.00001 -1.96921 D8 0.13696 -0.00009 0.00000 0.00000 0.00000 0.13696 D9 2.23133 -0.00009 0.00000 -0.00002 -0.00002 2.23132 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000017 0.001800 YES RMS Displacement 0.000007 0.001200 YES Predicted change in Energy=-2.844560D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0915 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5423 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0912 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0919 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0915 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0912 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0919 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.7584 -DE/DX = 0.0 ! ! A2 A(1,2,5) 107.5164 -DE/DX = -0.0003 ! ! A3 A(1,2,6) 106.6586 -DE/DX = 0.0003 ! ! A4 A(3,2,5) 111.9413 -DE/DX = -0.0002 ! ! A5 A(3,2,6) 111.5799 -DE/DX = 0.0002 ! ! A6 A(5,2,6) 107.0875 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.7585 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.9412 -DE/DX = -0.0002 ! ! A9 A(2,3,8) 111.5801 -DE/DX = 0.0002 ! ! A10 A(4,3,7) 107.5163 -DE/DX = -0.0003 ! ! A11 A(4,3,8) 106.6587 -DE/DX = 0.0003 ! ! A12 A(7,3,8) 107.0873 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 6.4998 -DE/DX = 0.001 ! ! D2 D(1,2,3,7) 127.1739 -DE/DX = 0.0004 ! ! D3 D(1,2,3,8) -112.8272 -DE/DX = 0.0004 ! ! D4 D(5,2,3,4) 127.1741 -DE/DX = 0.0004 ! ! D5 D(5,2,3,7) -112.1519 -DE/DX = -0.0001 ! ! D6 D(5,2,3,8) 7.847 -DE/DX = -0.0001 ! ! D7 D(6,2,3,4) -112.8269 -DE/DX = 0.0004 ! ! D8 D(6,2,3,7) 7.8471 -DE/DX = -0.0001 ! ! D9 D(6,2,3,8) 127.846 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00067831 RMS(Int)= 0.00126406 Iteration 2 RMS(Cart)= 0.00000157 RMS(Int)= 0.00126406 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126406 Iteration 1 RMS(Cart)= 0.00039817 RMS(Int)= 0.00074196 Iteration 2 RMS(Cart)= 0.00023377 RMS(Int)= 0.00082702 Iteration 3 RMS(Cart)= 0.00013725 RMS(Int)= 0.00094162 Iteration 4 RMS(Cart)= 0.00008058 RMS(Int)= 0.00102397 Iteration 5 RMS(Cart)= 0.00004731 RMS(Int)= 0.00107626 Iteration 6 RMS(Cart)= 0.00002778 RMS(Int)= 0.00110810 Iteration 7 RMS(Cart)= 0.00001631 RMS(Int)= 0.00112716 Iteration 8 RMS(Cart)= 0.00000957 RMS(Int)= 0.00113846 Iteration 9 RMS(Cart)= 0.00000562 RMS(Int)= 0.00114514 Iteration 10 RMS(Cart)= 0.00000330 RMS(Int)= 0.00114907 Iteration 11 RMS(Cart)= 0.00000194 RMS(Int)= 0.00115139 Iteration 12 RMS(Cart)= 0.00000114 RMS(Int)= 0.00115275 Iteration 13 RMS(Cart)= 0.00000067 RMS(Int)= 0.00115355 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000106 -0.064284 0.001998 2 6 0 0.000121 -0.001573 1.091731 3 6 0 1.432216 0.001572 1.664187 4 1 0 2.183406 0.064285 0.874738 5 1 0 -0.585119 -0.843069 1.466158 6 1 0 -0.541676 0.908821 1.355922 7 1 0 1.598094 0.843069 2.338860 8 1 0 1.642612 -0.908819 2.229058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091535 0.000000 3 C 2.195028 1.542275 0.000000 4 H 2.354783 2.195029 1.091535 0.000000 5 H 1.758624 1.091246 2.195968 2.972843 0.000000 6 H 1.753160 1.091860 2.194168 2.893242 1.755892 7 H 2.972841 2.195967 1.091245 1.758621 2.893284 8 H 2.893244 2.194171 1.091860 1.753161 2.355658 6 7 8 6 H 0.000000 7 H 2.355654 0.000000 8 H 2.972759 1.755890 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.3212418 19.6359899 19.6337721 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0485079295 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.68D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000036 0.001108 -0.000090 Rot= 1.000000 -0.000093 -0.000000 0.000231 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8542764591 A.U. after 5 cycles NFock= 5 Conv=0.55D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000018742 -0.000908357 0.000049607 2 6 0.000020645 0.001167175 -0.000042259 3 6 0.000014126 -0.001167174 -0.000044746 4 1 -0.000020551 0.000908327 0.000049050 5 1 -0.000114133 0.000040035 0.000138820 6 1 0.000122393 0.000017517 -0.000142416 7 1 -0.000013118 -0.000040021 0.000179338 8 1 0.000009379 -0.000017502 -0.000187394 ------------------------------------------------------------------- Cartesian Forces: Max 0.001167175 RMS 0.000434153 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000676158 RMS 0.000209439 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 15 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01071 0.05271 0.05292 0.05313 0.15995 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16738 Eigenvalues --- 0.28272 0.34631 0.34636 0.34636 0.34636 Eigenvalues --- 0.34636 0.356911000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.59578775D-06 EMin= 1.07080150D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00364904 RMS(Int)= 0.00001069 Iteration 2 RMS(Cart)= 0.00001037 RMS(Int)= 0.00000240 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000240 Iteration 1 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06270 0.00000 0.00000 0.00001 0.00001 2.06271 R2 2.91448 -0.00001 0.00000 -0.00014 -0.00014 2.91433 R3 2.06216 0.00008 0.00000 -0.00003 -0.00003 2.06213 R4 2.06332 -0.00008 0.00000 0.00006 0.00006 2.06337 R5 2.06270 0.00000 0.00000 0.00001 0.00001 2.06271 R6 2.06215 0.00008 0.00000 -0.00003 -0.00003 2.06213 R7 2.06332 -0.00008 0.00000 0.00006 0.00006 2.06337 A1 1.95055 0.00000 0.00000 -0.00004 -0.00004 1.95051 A2 1.87365 -0.00021 0.00000 0.00346 0.00345 1.87710 A3 1.86446 0.00022 0.00000 -0.00341 -0.00342 1.86104 A4 1.95218 -0.00006 0.00000 0.00175 0.00175 1.95393 A5 1.94900 0.00005 0.00000 -0.00183 -0.00183 1.94717 A6 1.86902 0.00000 0.00000 0.00004 0.00004 1.86907 A7 1.95055 0.00000 0.00000 -0.00004 -0.00004 1.95051 A8 1.95218 -0.00006 0.00000 0.00175 0.00175 1.95393 A9 1.94900 0.00005 0.00000 -0.00183 -0.00183 1.94718 A10 1.87364 -0.00021 0.00000 0.00346 0.00345 1.87709 A11 1.86446 0.00022 0.00000 -0.00341 -0.00342 1.86104 A12 1.86902 0.00000 0.00000 0.00004 0.00004 1.86906 D1 0.12217 0.00068 0.00000 0.00000 0.00000 0.12217 D2 2.22355 0.00037 0.00000 0.00563 0.00564 2.22918 D3 -1.96526 0.00037 0.00000 0.00563 0.00563 -1.95963 D4 2.22355 0.00037 0.00000 0.00563 0.00564 2.22918 D5 -1.95826 0.00006 0.00000 0.01127 0.01127 -1.94699 D6 0.13612 0.00006 0.00000 0.01126 0.01126 0.14738 D7 -1.96526 0.00037 0.00000 0.00563 0.00563 -1.95963 D8 0.13612 0.00006 0.00000 0.01127 0.01127 0.14738 D9 2.23049 0.00006 0.00000 0.01126 0.01126 2.24175 Item Value Threshold Converged? Maximum Force 0.000124 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.008369 0.001800 NO RMS Displacement 0.003649 0.001200 NO Predicted change in Energy=-3.803002D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000251 -0.066415 0.002170 2 6 0 0.000113 -0.002969 1.091864 3 6 0 1.432129 0.002968 1.664289 4 1 0 2.183182 0.066416 0.874762 5 1 0 -0.586971 -0.841405 1.470205 6 1 0 -0.539728 0.909883 1.351662 7 1 0 1.596646 0.841405 2.343069 8 1 0 1.644138 -0.909881 2.224629 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091540 0.000000 3 C 2.194933 1.542198 0.000000 4 H 2.354622 2.194934 1.091540 0.000000 5 H 1.760843 1.091230 2.197135 2.975304 0.000000 6 H 1.750961 1.091890 2.192818 2.890174 1.755931 7 H 2.975302 2.197134 1.091230 1.760841 2.891699 8 H 2.890177 2.192821 1.091890 1.750962 2.356202 6 7 8 6 H 0.000000 7 H 2.356198 0.000000 8 H 2.973699 1.755929 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.3183744 19.6387361 19.6346112 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0494277087 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.68D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000049 -0.001293 0.000124 Rot= 1.000000 0.000108 0.000000 -0.000270 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8542802568 A.U. after 6 cycles NFock= 6 Conv=0.20D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000025808 -0.001306440 0.000075992 2 6 0.000027010 0.001992340 -0.000077468 3 6 0.000033798 -0.001992336 -0.000074645 4 1 -0.000033619 0.001306401 0.000073045 5 1 -0.000000836 0.000000284 0.000000372 6 1 -0.000000700 0.000000061 0.000000657 7 1 0.000000227 -0.000000265 0.000000938 8 1 -0.000000071 -0.000000046 0.000001110 ------------------------------------------------------------------- Cartesian Forces: Max 0.001992340 RMS 0.000688557 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001035509 RMS 0.000304551 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 15 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.80D-06 DEPred=-3.80D-06 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 2.64D-02 DXNew= 5.0454D-01 7.9064D-02 Trust test= 9.99D-01 RLast= 2.64D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01073 0.05251 0.05292 0.05333 0.15992 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16738 Eigenvalues --- 0.28271 0.34631 0.34636 0.34636 0.34636 Eigenvalues --- 0.34636 0.356911000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.07266265D-02 Quartic linear search produced a step of -0.00006. Iteration 1 RMS(Cart)= 0.00000692 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06271 0.00000 -0.00000 0.00000 0.00000 2.06271 R2 2.91433 -0.00000 0.00000 -0.00001 -0.00001 2.91432 R3 2.06213 0.00000 0.00000 0.00000 0.00000 2.06213 R4 2.06337 0.00000 -0.00000 0.00000 0.00000 2.06337 R5 2.06271 0.00000 -0.00000 0.00000 0.00000 2.06271 R6 2.06213 0.00000 0.00000 0.00000 0.00000 2.06213 R7 2.06337 0.00000 -0.00000 0.00000 0.00000 2.06337 A1 1.95051 -0.00000 0.00000 0.00001 0.00001 1.95052 A2 1.87710 -0.00034 -0.00000 0.00000 -0.00000 1.87710 A3 1.86104 0.00035 0.00000 0.00000 0.00000 1.86104 A4 1.95393 -0.00019 -0.00000 -0.00000 -0.00000 1.95393 A5 1.94717 0.00019 0.00000 -0.00000 -0.00000 1.94717 A6 1.86907 0.00000 -0.00000 -0.00001 -0.00001 1.86906 A7 1.95051 -0.00000 0.00000 0.00001 0.00001 1.95052 A8 1.95393 -0.00019 -0.00000 -0.00000 -0.00000 1.95393 A9 1.94718 0.00019 0.00000 -0.00000 -0.00000 1.94718 A10 1.87709 -0.00034 -0.00000 0.00000 -0.00000 1.87709 A11 1.86104 0.00035 0.00000 0.00000 0.00000 1.86105 A12 1.86906 0.00000 -0.00000 -0.00001 -0.00001 1.86905 D1 0.12217 0.00104 -0.00000 0.00000 0.00000 0.12217 D2 2.22918 0.00047 -0.00000 0.00001 0.00001 2.22919 D3 -1.95963 0.00047 -0.00000 -0.00001 -0.00001 -1.95964 D4 2.22918 0.00047 -0.00000 0.00001 0.00001 2.22919 D5 -1.94699 -0.00010 -0.00000 0.00002 0.00002 -1.94697 D6 0.14738 -0.00010 -0.00000 0.00000 -0.00000 0.14738 D7 -1.95963 0.00047 -0.00000 -0.00001 -0.00001 -1.95964 D8 0.14738 -0.00010 -0.00000 0.00000 -0.00000 0.14738 D9 2.24175 -0.00010 -0.00000 -0.00002 -0.00002 2.24174 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000018 0.001800 YES RMS Displacement 0.000007 0.001200 YES Predicted change in Energy=-3.048771D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0915 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5422 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0912 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0919 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0915 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0912 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0919 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.7559 -DE/DX = 0.0 ! ! A2 A(1,2,5) 107.5497 -DE/DX = -0.0003 ! ! A3 A(1,2,6) 106.6299 -DE/DX = 0.0003 ! ! A4 A(3,2,5) 111.9522 -DE/DX = -0.0002 ! ! A5 A(3,2,6) 111.5648 -DE/DX = 0.0002 ! ! A6 A(5,2,6) 107.0896 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.756 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.9521 -DE/DX = -0.0002 ! ! A9 A(2,3,8) 111.565 -DE/DX = 0.0002 ! ! A10 A(4,3,7) 107.5495 -DE/DX = -0.0003 ! ! A11 A(4,3,8) 106.63 -DE/DX = 0.0003 ! ! A12 A(7,3,8) 107.0894 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 6.9998 -DE/DX = 0.001 ! ! D2 D(1,2,3,7) 127.7227 -DE/DX = 0.0005 ! ! D3 D(1,2,3,8) -112.2787 -DE/DX = 0.0005 ! ! D4 D(5,2,3,4) 127.7228 -DE/DX = 0.0005 ! ! D5 D(5,2,3,7) -111.5543 -DE/DX = -0.0001 ! ! D6 D(5,2,3,8) 8.4443 -DE/DX = -0.0001 ! ! D7 D(6,2,3,4) -112.2784 -DE/DX = 0.0005 ! ! D8 D(6,2,3,7) 8.4444 -DE/DX = -0.0001 ! ! D9 D(6,2,3,8) 128.443 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00067842 RMS(Int)= 0.00126407 Iteration 2 RMS(Cart)= 0.00000157 RMS(Int)= 0.00126407 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126407 Iteration 1 RMS(Cart)= 0.00039824 RMS(Int)= 0.00074198 Iteration 2 RMS(Cart)= 0.00023382 RMS(Int)= 0.00082704 Iteration 3 RMS(Cart)= 0.00013728 RMS(Int)= 0.00094165 Iteration 4 RMS(Cart)= 0.00008060 RMS(Int)= 0.00102400 Iteration 5 RMS(Cart)= 0.00004732 RMS(Int)= 0.00107629 Iteration 6 RMS(Cart)= 0.00002778 RMS(Int)= 0.00110814 Iteration 7 RMS(Cart)= 0.00001631 RMS(Int)= 0.00112720 Iteration 8 RMS(Cart)= 0.00000958 RMS(Int)= 0.00113851 Iteration 9 RMS(Cart)= 0.00000562 RMS(Int)= 0.00114518 Iteration 10 RMS(Cart)= 0.00000330 RMS(Int)= 0.00114912 Iteration 11 RMS(Cart)= 0.00000194 RMS(Int)= 0.00115143 Iteration 12 RMS(Cart)= 0.00000114 RMS(Int)= 0.00115279 Iteration 13 RMS(Cart)= 0.00000067 RMS(Int)= 0.00115359 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000100 -0.069004 0.002304 2 6 0 0.000148 -0.001773 1.091772 3 6 0 1.432168 0.001772 1.664198 4 1 0 2.183199 0.069005 0.874963 5 1 0 -0.586675 -0.840342 1.470223 6 1 0 -0.539891 0.910952 1.351609 7 1 0 1.596420 0.840342 2.342879 8 1 0 1.644292 -0.910950 2.224704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091540 0.000000 3 C 2.194931 1.542194 0.000000 4 H 2.355102 2.194932 1.091540 0.000000 5 H 1.758992 1.091231 2.196021 2.975475 0.000000 6 H 1.752863 1.091890 2.193932 2.889859 1.755929 7 H 2.975472 2.196021 1.091231 1.758990 2.890005 8 H 2.889862 2.193934 1.091890 1.752864 2.356150 6 7 8 6 H 0.000000 7 H 2.356146 0.000000 8 H 2.975277 1.755927 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.3177670 19.6380760 19.6354052 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0494194695 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.68D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000039 0.001108 -0.000096 Rot= 1.000000 -0.000093 -0.000000 0.000231 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8542990781 A.U. after 5 cycles NFock= 5 Conv=0.55D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000021942 -0.000996129 0.000058598 2 6 0.000023769 0.001301153 -0.000050697 3 6 0.000017681 -0.001301149 -0.000053012 4 1 -0.000024431 0.000996099 0.000057772 5 1 -0.000113782 0.000040818 0.000138548 6 1 0.000122706 0.000016595 -0.000142466 7 1 -0.000013187 -0.000040806 0.000178902 8 1 0.000009187 -0.000016581 -0.000187646 ------------------------------------------------------------------- Cartesian Forces: Max 0.001301153 RMS 0.000479732 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000745923 RMS 0.000229014 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 16 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01073 0.05268 0.05292 0.05316 0.15994 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16738 Eigenvalues --- 0.28271 0.34631 0.34636 0.34636 0.34636 Eigenvalues --- 0.34636 0.356911000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.57807541D-06 EMin= 1.07264734D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00364184 RMS(Int)= 0.00001065 Iteration 2 RMS(Cart)= 0.00001033 RMS(Int)= 0.00000239 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000239 Iteration 1 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06271 0.00000 0.00000 0.00001 0.00001 2.06272 R2 2.91433 -0.00001 0.00000 -0.00015 -0.00015 2.91417 R3 2.06213 0.00008 0.00000 -0.00003 -0.00003 2.06210 R4 2.06337 -0.00008 0.00000 0.00006 0.00006 2.06343 R5 2.06271 0.00000 0.00000 0.00001 0.00001 2.06272 R6 2.06213 0.00008 0.00000 -0.00003 -0.00003 2.06210 R7 2.06337 -0.00008 0.00000 0.00006 0.00006 2.06343 A1 1.95051 0.00000 0.00000 -0.00004 -0.00005 1.95046 A2 1.87423 -0.00023 0.00000 0.00345 0.00344 1.87767 A3 1.86396 0.00024 0.00000 -0.00341 -0.00341 1.86055 A4 1.95237 -0.00007 0.00000 0.00175 0.00175 1.95412 A5 1.94874 0.00006 0.00000 -0.00183 -0.00183 1.94691 A6 1.86906 0.00000 0.00000 0.00004 0.00004 1.86911 A7 1.95051 0.00000 0.00000 -0.00004 -0.00005 1.95047 A8 1.95237 -0.00007 0.00000 0.00175 0.00175 1.95412 A9 1.94874 0.00006 0.00000 -0.00183 -0.00183 1.94691 A10 1.87422 -0.00023 0.00000 0.00345 0.00344 1.87767 A11 1.86396 0.00024 0.00000 -0.00341 -0.00341 1.86055 A12 1.86906 0.00000 0.00000 0.00004 0.00004 1.86910 D1 0.13089 0.00075 0.00000 0.00000 0.00000 0.13090 D2 2.23312 0.00040 0.00000 0.00562 0.00562 2.23875 D3 -1.95569 0.00040 0.00000 0.00562 0.00562 -1.95007 D4 2.23313 0.00040 0.00000 0.00562 0.00562 2.23875 D5 -1.94783 0.00005 0.00000 0.01124 0.01125 -1.93658 D6 0.14654 0.00005 0.00000 0.01124 0.01124 0.15778 D7 -1.95569 0.00040 0.00000 0.00562 0.00562 -1.95007 D8 0.14654 0.00005 0.00000 0.01124 0.01124 0.15778 D9 2.24091 0.00005 0.00000 0.01124 0.01124 2.25215 Item Value Threshold Converged? Maximum Force 0.000124 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.008365 0.001800 NO RMS Displacement 0.003642 0.001200 NO Predicted change in Energy=-3.794480D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000256 -0.071130 0.002488 2 6 0 0.000140 -0.003166 1.091915 3 6 0 1.432075 0.003165 1.664308 4 1 0 2.182959 0.071131 0.874989 5 1 0 -0.588521 -0.838660 1.474253 6 1 0 -0.537943 0.911988 1.347353 7 1 0 1.594979 0.838659 2.347070 8 1 0 1.645816 -0.911986 2.220277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091545 0.000000 3 C 2.194828 1.542113 0.000000 4 H 2.354929 2.194830 1.091545 0.000000 5 H 1.761207 1.091217 2.197179 2.977908 0.000000 6 H 1.750669 1.091920 2.192577 2.886776 1.755970 7 H 2.977906 2.197179 1.091217 1.761205 2.888404 8 H 2.886780 2.192580 1.091920 1.750670 2.356732 6 7 8 6 H 0.000000 7 H 2.356728 0.000000 8 H 2.976186 1.755968 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.3147063 19.6410183 19.6363040 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0504051883 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.68D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000053 -0.001290 0.000133 Rot= 1.000000 0.000108 0.000000 -0.000269 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8543028670 A.U. after 6 cycles NFock= 6 Conv=0.21D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000029483 -0.001393028 0.000086834 2 6 0.000030381 0.002124349 -0.000088460 3 6 0.000038933 -0.002124343 -0.000084930 4 1 -0.000038430 0.001392992 0.000083434 5 1 -0.000000861 0.000000309 0.000000351 6 1 -0.000000741 0.000000032 0.000000679 7 1 0.000000257 -0.000000292 0.000000942 8 1 -0.000000056 -0.000000019 0.000001151 ------------------------------------------------------------------- Cartesian Forces: Max 0.002124349 RMS 0.000734307 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001104443 RMS 0.000324829 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 16 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.79D-06 DEPred=-3.79D-06 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 2.63D-02 DXNew= 5.0454D-01 7.8901D-02 Trust test= 9.99D-01 RLast= 2.63D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01075 0.05249 0.05293 0.05336 0.15992 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16738 Eigenvalues --- 0.28270 0.34630 0.34636 0.34636 0.34636 Eigenvalues --- 0.34636 0.356921000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.07463922D-02 Quartic linear search produced a step of -0.00013. Iteration 1 RMS(Cart)= 0.00000736 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06272 0.00000 -0.00000 0.00000 0.00000 2.06272 R2 2.91417 -0.00000 0.00000 -0.00001 -0.00001 2.91416 R3 2.06210 0.00000 0.00000 0.00000 0.00000 2.06210 R4 2.06343 0.00000 -0.00000 0.00000 0.00000 2.06343 R5 2.06272 0.00000 -0.00000 0.00000 0.00000 2.06272 R6 2.06210 0.00000 0.00000 0.00000 0.00000 2.06210 R7 2.06343 0.00000 -0.00000 0.00000 0.00000 2.06343 A1 1.95046 -0.00000 0.00000 0.00001 0.00001 1.95048 A2 1.87767 -0.00036 -0.00000 0.00000 -0.00000 1.87767 A3 1.86055 0.00037 0.00000 0.00000 0.00000 1.86055 A4 1.95412 -0.00020 -0.00000 -0.00000 -0.00000 1.95412 A5 1.94691 0.00020 0.00000 -0.00000 -0.00000 1.94691 A6 1.86911 0.00000 -0.00000 -0.00001 -0.00001 1.86909 A7 1.95047 -0.00000 0.00000 0.00001 0.00001 1.95048 A8 1.95412 -0.00020 -0.00000 -0.00000 -0.00000 1.95412 A9 1.94691 0.00020 0.00000 -0.00000 -0.00000 1.94691 A10 1.87767 -0.00036 -0.00000 0.00000 -0.00000 1.87767 A11 1.86055 0.00037 0.00000 0.00000 0.00000 1.86055 A12 1.86910 0.00000 -0.00000 -0.00001 -0.00001 1.86909 D1 0.13090 0.00110 -0.00000 0.00000 0.00000 0.13090 D2 2.23875 0.00050 -0.00000 0.00001 0.00001 2.23876 D3 -1.95007 0.00050 -0.00000 -0.00001 -0.00001 -1.95008 D4 2.23875 0.00050 -0.00000 0.00001 0.00001 2.23876 D5 -1.93658 -0.00011 -0.00000 0.00002 0.00002 -1.93657 D6 0.15778 -0.00011 -0.00000 0.00000 -0.00000 0.15778 D7 -1.95007 0.00050 -0.00000 -0.00001 -0.00001 -1.95008 D8 0.15778 -0.00011 -0.00000 0.00000 -0.00000 0.15778 D9 2.25215 -0.00010 -0.00000 -0.00002 -0.00002 2.25213 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000020 0.001800 YES RMS Displacement 0.000007 0.001200 YES Predicted change in Energy=-3.250243D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0915 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5421 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0912 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0919 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0915 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0912 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0919 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.7533 -DE/DX = 0.0 ! ! A2 A(1,2,5) 107.5827 -DE/DX = -0.0004 ! ! A3 A(1,2,6) 106.6017 -DE/DX = 0.0004 ! ! A4 A(3,2,5) 111.9627 -DE/DX = -0.0002 ! ! A5 A(3,2,6) 111.5497 -DE/DX = 0.0002 ! ! A6 A(5,2,6) 107.0919 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.7534 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.9627 -DE/DX = -0.0002 ! ! A9 A(2,3,8) 111.5499 -DE/DX = 0.0002 ! ! A10 A(4,3,7) 107.5825 -DE/DX = -0.0004 ! ! A11 A(4,3,8) 106.6018 -DE/DX = 0.0004 ! ! A12 A(7,3,8) 107.0917 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 7.4998 -DE/DX = 0.0011 ! ! D2 D(1,2,3,7) 128.2708 -DE/DX = 0.0005 ! ! D3 D(1,2,3,8) -111.7309 -DE/DX = 0.0005 ! ! D4 D(5,2,3,4) 128.2709 -DE/DX = 0.0005 ! ! D5 D(5,2,3,7) -110.9581 -DE/DX = -0.0001 ! ! D6 D(5,2,3,8) 9.0402 -DE/DX = -0.0001 ! ! D7 D(6,2,3,4) -111.7306 -DE/DX = 0.0005 ! ! D8 D(6,2,3,7) 9.0403 -DE/DX = -0.0001 ! ! D9 D(6,2,3,8) 129.0386 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00067854 RMS(Int)= 0.00126408 Iteration 2 RMS(Cart)= 0.00000157 RMS(Int)= 0.00126408 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126408 Iteration 1 RMS(Cart)= 0.00039832 RMS(Int)= 0.00074200 Iteration 2 RMS(Cart)= 0.00023387 RMS(Int)= 0.00082706 Iteration 3 RMS(Cart)= 0.00013732 RMS(Int)= 0.00094168 Iteration 4 RMS(Cart)= 0.00008062 RMS(Int)= 0.00102404 Iteration 5 RMS(Cart)= 0.00004734 RMS(Int)= 0.00107633 Iteration 6 RMS(Cart)= 0.00002779 RMS(Int)= 0.00110818 Iteration 7 RMS(Cart)= 0.00001632 RMS(Int)= 0.00112724 Iteration 8 RMS(Cart)= 0.00000958 RMS(Int)= 0.00113855 Iteration 9 RMS(Cart)= 0.00000563 RMS(Int)= 0.00114523 Iteration 10 RMS(Cart)= 0.00000330 RMS(Int)= 0.00114916 Iteration 11 RMS(Cart)= 0.00000194 RMS(Int)= 0.00115148 Iteration 12 RMS(Cart)= 0.00000114 RMS(Int)= 0.00115284 Iteration 13 RMS(Cart)= 0.00000067 RMS(Int)= 0.00115364 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000094 -0.073719 0.002631 2 6 0 0.000177 -0.001969 1.091816 3 6 0 1.432116 0.001968 1.664210 4 1 0 2.182978 0.073720 0.875204 5 1 0 -0.588220 -0.837597 1.474269 6 1 0 -0.538103 0.913057 1.347299 7 1 0 1.594750 0.837597 2.346875 8 1 0 1.645969 -0.913055 2.220348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091546 0.000000 3 C 2.194826 1.542109 0.000000 4 H 2.355442 2.194828 1.091546 0.000000 5 H 1.759358 1.091217 2.196066 2.978072 0.000000 6 H 1.752573 1.091921 2.193691 2.886458 1.755968 7 H 2.978070 2.196066 1.091217 1.759356 2.886706 8 H 2.886461 2.193694 1.091921 1.752574 2.356677 6 7 8 6 H 0.000000 7 H 2.356673 0.000000 8 H 2.977763 1.755966 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.3140594 19.6403057 19.6371468 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0503928858 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.68D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000041 0.001108 -0.000103 Rot= 1.000000 -0.000092 -0.000000 0.000231 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8543231438 A.U. after 5 cycles NFock= 5 Conv=0.56D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000025363 -0.001082624 0.000068239 2 6 0.000027089 0.001433187 -0.000059799 3 6 0.000021552 -0.001433181 -0.000061895 4 1 -0.000028599 0.001082595 0.000067117 5 1 -0.000113432 0.000041594 0.000138272 6 1 0.000123014 0.000015669 -0.000142506 7 1 -0.000013253 -0.000041582 0.000178463 8 1 0.000008991 -0.000015657 -0.000187890 ------------------------------------------------------------------- Cartesian Forces: Max 0.001433187 RMS 0.000524807 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000814729 RMS 0.000248471 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 17 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01075 0.05266 0.05293 0.05320 0.15994 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16738 Eigenvalues --- 0.28270 0.34630 0.34636 0.34636 0.34636 Eigenvalues --- 0.34636 0.356921000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.55926232D-06 EMin= 1.07462335D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00363418 RMS(Int)= 0.00001060 Iteration 2 RMS(Cart)= 0.00001029 RMS(Int)= 0.00000238 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000238 Iteration 1 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06272 0.00000 0.00000 0.00001 0.00001 2.06273 R2 2.91416 -0.00001 0.00000 -0.00016 -0.00016 2.91400 R3 2.06210 0.00008 0.00000 -0.00003 -0.00003 2.06208 R4 2.06343 -0.00008 0.00000 0.00006 0.00006 2.06349 R5 2.06272 0.00000 0.00000 0.00001 0.00001 2.06273 R6 2.06210 0.00008 0.00000 -0.00003 -0.00003 2.06208 R7 2.06343 -0.00008 0.00000 0.00006 0.00006 2.06349 A1 1.95046 0.00000 0.00000 -0.00004 -0.00005 1.95042 A2 1.87481 -0.00026 0.00000 0.00344 0.00344 1.87824 A3 1.86347 0.00026 0.00000 -0.00340 -0.00340 1.86007 A4 1.95256 -0.00008 0.00000 0.00174 0.00174 1.95430 A5 1.94847 0.00007 0.00000 -0.00183 -0.00183 1.94665 A6 1.86910 0.00001 0.00000 0.00005 0.00005 1.86915 A7 1.95047 0.00000 0.00000 -0.00004 -0.00005 1.95042 A8 1.95256 -0.00008 0.00000 0.00174 0.00174 1.95430 A9 1.94848 0.00007 0.00000 -0.00183 -0.00183 1.94665 A10 1.87480 -0.00026 0.00000 0.00344 0.00344 1.87824 A11 1.86347 0.00026 0.00000 -0.00340 -0.00340 1.86007 A12 1.86910 0.00001 0.00000 0.00005 0.00005 1.86914 D1 0.13962 0.00081 0.00000 0.00000 0.00000 0.13962 D2 2.24269 0.00043 0.00000 0.00561 0.00561 2.24830 D3 -1.94613 0.00043 0.00000 0.00561 0.00561 -1.94052 D4 2.24269 0.00043 0.00000 0.00561 0.00561 2.24830 D5 -1.93743 0.00004 0.00000 0.01122 0.01122 -1.92620 D6 0.15694 0.00004 0.00000 0.01122 0.01122 0.16816 D7 -1.94613 0.00043 0.00000 0.00561 0.00561 -1.94052 D8 0.15694 0.00004 0.00000 0.01122 0.01122 0.16816 D9 2.25131 0.00005 0.00000 0.01121 0.01121 2.26252 Item Value Threshold Converged? Maximum Force 0.000124 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.008360 0.001800 NO RMS Displacement 0.003634 0.001200 NO Predicted change in Energy=-3.785402D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000259 -0.075839 0.002827 2 6 0 0.000168 -0.003359 1.091968 3 6 0 1.432018 0.003358 1.664327 4 1 0 2.182723 0.075841 0.875232 5 1 0 -0.590059 -0.835898 1.478280 6 1 0 -0.536155 0.914069 1.343045 7 1 0 1.593317 0.835897 2.351048 8 1 0 1.647489 -0.914067 2.215924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091551 0.000000 3 C 2.194718 1.542022 0.000000 4 H 2.355259 2.194719 1.091551 0.000000 5 H 1.761569 1.091204 2.197216 2.980479 0.000000 6 H 1.750384 1.091950 2.192332 2.883361 1.756012 7 H 2.980477 2.197216 1.091204 1.761567 2.885092 8 H 2.883364 2.192335 1.091950 1.750385 2.357297 6 7 8 6 H 0.000000 7 H 2.357293 0.000000 8 H 2.978640 1.756009 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.3108088 19.6434412 19.6381037 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0514433330 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.68D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000056 -0.001287 0.000141 Rot= 1.000000 0.000107 0.000000 -0.000269 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8543269232 A.U. after 6 cycles NFock= 6 Conv=0.21D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000033375 -0.001478266 0.000098307 2 6 0.000033950 0.002254288 -0.000100090 3 6 0.000044365 -0.002254281 -0.000095814 4 1 -0.000043519 0.001478233 0.000094429 5 1 -0.000000886 0.000000333 0.000000331 6 1 -0.000000780 0.000000002 0.000000700 7 1 0.000000286 -0.000000318 0.000000945 8 1 -0.000000041 0.000000008 0.000001192 ------------------------------------------------------------------- Cartesian Forces: Max 0.002254288 RMS 0.000779368 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001172366 RMS 0.000344810 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 17 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.78D-06 DEPred=-3.79D-06 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 2.62D-02 DXNew= 5.0454D-01 7.8727D-02 Trust test= 9.98D-01 RLast= 2.62D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01077 0.05247 0.05293 0.05339 0.15991 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16738 Eigenvalues --- 0.28270 0.34630 0.34636 0.34636 0.34636 Eigenvalues --- 0.34636 0.356921000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.07674397D-02 Quartic linear search produced a step of -0.00020. Iteration 1 RMS(Cart)= 0.00000780 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06273 0.00000 -0.00000 0.00000 0.00000 2.06273 R2 2.91400 -0.00000 0.00000 -0.00001 -0.00001 2.91399 R3 2.06208 0.00000 0.00000 0.00000 0.00000 2.06208 R4 2.06349 0.00000 -0.00000 0.00000 0.00000 2.06349 R5 2.06273 0.00000 -0.00000 0.00000 0.00000 2.06273 R6 2.06208 0.00000 0.00000 0.00000 0.00000 2.06208 R7 2.06349 0.00000 -0.00000 0.00000 0.00000 2.06349 A1 1.95042 -0.00000 0.00000 0.00001 0.00001 1.95043 A2 1.87824 -0.00038 -0.00000 0.00000 -0.00000 1.87824 A3 1.86007 0.00039 0.00000 0.00000 0.00000 1.86007 A4 1.95430 -0.00021 -0.00000 -0.00000 -0.00000 1.95430 A5 1.94665 0.00021 0.00000 -0.00000 -0.00000 1.94665 A6 1.86915 0.00000 -0.00000 -0.00001 -0.00001 1.86914 A7 1.95042 -0.00000 0.00000 0.00001 0.00001 1.95043 A8 1.95430 -0.00021 -0.00000 -0.00000 -0.00000 1.95429 A9 1.94665 0.00021 0.00000 -0.00000 -0.00000 1.94665 A10 1.87824 -0.00038 -0.00000 0.00000 -0.00000 1.87824 A11 1.86007 0.00039 0.00000 0.00000 0.00000 1.86007 A12 1.86914 0.00000 -0.00000 -0.00001 -0.00001 1.86913 D1 0.13962 0.00117 -0.00000 0.00000 0.00000 0.13962 D2 2.24830 0.00053 -0.00000 0.00001 0.00001 2.24831 D3 -1.94052 0.00053 -0.00000 -0.00001 -0.00001 -1.94053 D4 2.24830 0.00053 -0.00000 0.00001 0.00001 2.24831 D5 -1.92620 -0.00012 -0.00000 0.00002 0.00002 -1.92619 D6 0.16816 -0.00011 -0.00000 0.00000 -0.00000 0.16815 D7 -1.94052 0.00053 -0.00000 -0.00001 -0.00001 -1.94053 D8 0.16816 -0.00011 -0.00000 0.00000 -0.00000 0.16816 D9 2.26252 -0.00011 -0.00000 -0.00002 -0.00002 2.26250 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000021 0.001800 YES RMS Displacement 0.000008 0.001200 YES Predicted change in Energy=-3.448811D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0916 -DE/DX = 0.0 ! ! R2 R(2,3) 1.542 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0912 -DE/DX = 0.0 ! ! R4 R(2,6) 1.092 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0916 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0912 -DE/DX = 0.0 ! ! R7 R(3,8) 1.092 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.7506 -DE/DX = 0.0 ! ! A2 A(1,2,5) 107.6154 -DE/DX = -0.0004 ! ! A3 A(1,2,6) 106.5742 -DE/DX = 0.0004 ! ! A4 A(3,2,5) 111.973 -DE/DX = -0.0002 ! ! A5 A(3,2,6) 111.5346 -DE/DX = 0.0002 ! ! A6 A(5,2,6) 107.0943 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.7507 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.973 -DE/DX = -0.0002 ! ! A9 A(2,3,8) 111.5349 -DE/DX = 0.0002 ! ! A10 A(4,3,7) 107.6152 -DE/DX = -0.0004 ! ! A11 A(4,3,8) 106.5743 -DE/DX = 0.0004 ! ! A12 A(7,3,8) 107.0941 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 7.9998 -DE/DX = 0.0012 ! ! D2 D(1,2,3,7) 128.8181 -DE/DX = 0.0005 ! ! D3 D(1,2,3,8) -111.1839 -DE/DX = 0.0005 ! ! D4 D(5,2,3,4) 128.8183 -DE/DX = 0.0005 ! ! D5 D(5,2,3,7) -110.3634 -DE/DX = -0.0001 ! ! D6 D(5,2,3,8) 9.6346 -DE/DX = -0.0001 ! ! D7 D(6,2,3,4) -111.1835 -DE/DX = 0.0005 ! ! D8 D(6,2,3,7) 9.6348 -DE/DX = -0.0001 ! ! D9 D(6,2,3,8) 129.6328 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00067867 RMS(Int)= 0.00126410 Iteration 2 RMS(Cart)= 0.00000157 RMS(Int)= 0.00126410 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126410 Iteration 1 RMS(Cart)= 0.00039841 RMS(Int)= 0.00074202 Iteration 2 RMS(Cart)= 0.00023393 RMS(Int)= 0.00082709 Iteration 3 RMS(Cart)= 0.00013735 RMS(Int)= 0.00094171 Iteration 4 RMS(Cart)= 0.00008065 RMS(Int)= 0.00102407 Iteration 5 RMS(Cart)= 0.00004735 RMS(Int)= 0.00107637 Iteration 6 RMS(Cart)= 0.00002780 RMS(Int)= 0.00110822 Iteration 7 RMS(Cart)= 0.00001632 RMS(Int)= 0.00112729 Iteration 8 RMS(Cart)= 0.00000958 RMS(Int)= 0.00113860 Iteration 9 RMS(Cart)= 0.00000563 RMS(Int)= 0.00114528 Iteration 10 RMS(Cart)= 0.00000330 RMS(Int)= 0.00114921 Iteration 11 RMS(Cart)= 0.00000194 RMS(Int)= 0.00115153 Iteration 12 RMS(Cart)= 0.00000114 RMS(Int)= 0.00115289 Iteration 13 RMS(Cart)= 0.00000067 RMS(Int)= 0.00115369 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000087 -0.078427 0.002979 2 6 0 0.000208 -0.002163 1.091863 3 6 0 1.432062 0.002162 1.664223 4 1 0 2.182743 0.078429 0.875461 5 1 0 -0.589753 -0.834836 1.478295 6 1 0 -0.536311 0.915138 1.342990 7 1 0 1.593085 0.834835 2.350848 8 1 0 1.647641 -0.915135 2.215992 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091551 0.000000 3 C 2.194716 1.542018 0.000000 4 H 2.355804 2.194717 1.091551 0.000000 5 H 1.759722 1.091205 2.196103 2.980636 0.000000 6 H 1.752291 1.091951 2.193446 2.883040 1.756010 7 H 2.980634 2.196103 1.091205 1.759720 2.883389 8 H 2.883043 2.193449 1.091951 1.752292 2.357239 6 7 8 6 H 0.000000 7 H 2.357234 0.000000 8 H 2.980214 1.756007 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.3101230 19.6426759 19.6389952 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0514269729 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.68D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000044 0.001108 -0.000110 Rot= 1.000000 -0.000092 -0.000000 0.000231 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8543486343 A.U. after 5 cycles NFock= 5 Conv=0.57D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000029000 -0.001167766 0.000078508 2 6 0.000030602 0.001563159 -0.000069545 3 6 0.000025728 -0.001563151 -0.000071378 4 1 -0.000033044 0.001167738 0.000077065 5 1 -0.000113082 0.000042360 0.000137992 6 1 0.000123319 0.000014740 -0.000142538 7 1 -0.000013316 -0.000042350 0.000178021 8 1 0.000008793 -0.000014731 -0.000188124 ------------------------------------------------------------------- Cartesian Forces: Max 0.001563159 RMS 0.000569300 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000882517 RMS 0.000267754 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 18 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01077 0.05264 0.05293 0.05323 0.15993 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16738 Eigenvalues --- 0.28270 0.34630 0.34636 0.34636 0.34636 Eigenvalues --- 0.34636 0.356921000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.53938097D-06 EMin= 1.07672751D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00362606 RMS(Int)= 0.00001056 Iteration 2 RMS(Cart)= 0.00001024 RMS(Int)= 0.00000237 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000237 Iteration 1 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06273 0.00000 0.00000 0.00001 0.00001 2.06274 R2 2.91399 -0.00001 0.00000 -0.00017 -0.00017 2.91382 R3 2.06208 0.00008 0.00000 -0.00002 -0.00002 2.06205 R4 2.06349 -0.00008 0.00000 0.00006 0.00006 2.06355 R5 2.06273 0.00000 0.00000 0.00001 0.00001 2.06274 R6 2.06208 0.00008 0.00000 -0.00002 -0.00002 2.06205 R7 2.06349 -0.00008 0.00000 0.00006 0.00006 2.06355 A1 1.95042 0.00000 0.00000 -0.00005 -0.00005 1.95036 A2 1.87538 -0.00028 0.00000 0.00344 0.00343 1.87881 A3 1.86299 0.00028 0.00000 -0.00339 -0.00339 1.85960 A4 1.95274 -0.00009 0.00000 0.00174 0.00173 1.95447 A5 1.94821 0.00009 0.00000 -0.00182 -0.00183 1.94638 A6 1.86914 0.00001 0.00000 0.00005 0.00005 1.86919 A7 1.95042 0.00000 0.00000 -0.00005 -0.00005 1.95037 A8 1.95273 -0.00009 0.00000 0.00174 0.00173 1.95447 A9 1.94822 0.00009 0.00000 -0.00182 -0.00183 1.94639 A10 1.87537 -0.00028 0.00000 0.00344 0.00343 1.87880 A11 1.86299 0.00028 0.00000 -0.00339 -0.00339 1.85960 A12 1.86914 0.00001 0.00000 0.00005 0.00005 1.86919 D1 0.14835 0.00088 0.00000 0.00000 0.00000 0.14835 D2 2.25224 0.00046 0.00000 0.00560 0.00560 2.25784 D3 -1.93658 0.00046 0.00000 0.00559 0.00559 -1.93099 D4 2.25224 0.00046 0.00000 0.00560 0.00560 2.25784 D5 -1.92705 0.00004 0.00000 0.01120 0.01120 -1.91585 D6 0.16731 0.00004 0.00000 0.01119 0.01119 0.17850 D7 -1.93658 0.00046 0.00000 0.00559 0.00559 -1.93098 D8 0.16732 0.00004 0.00000 0.01119 0.01119 0.17851 D9 2.26168 0.00004 0.00000 0.01119 0.01118 2.27286 Item Value Threshold Converged? Maximum Force 0.000124 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.008354 0.001800 NO RMS Displacement 0.003626 0.001200 NO Predicted change in Energy=-3.775784D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000262 -0.080543 0.003187 2 6 0 0.000198 -0.003549 1.092025 3 6 0 1.431957 0.003548 1.664347 4 1 0 2.182472 0.080544 0.875490 5 1 0 -0.591585 -0.833119 1.482287 6 1 0 -0.534363 0.916124 1.338741 7 1 0 1.591661 0.833119 2.355003 8 1 0 1.649158 -0.916122 2.211571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091557 0.000000 3 C 2.194601 1.541926 0.000000 4 H 2.355611 2.194602 1.091557 0.000000 5 H 1.761928 1.091192 2.197244 2.983015 0.000000 6 H 1.750107 1.091981 2.192083 2.879928 1.756056 7 H 2.983013 2.197244 1.091192 1.761927 2.881761 8 H 2.879932 2.192086 1.091981 1.750108 2.357897 6 7 8 6 H 0.000000 7 H 2.357892 0.000000 8 H 2.981060 1.756053 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.3066860 19.6460016 19.6400082 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0525408693 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.68D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000060 -0.001284 0.000150 Rot= 1.000000 0.000107 0.000000 -0.000268 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8543524038 A.U. after 6 cycles NFock= 6 Conv=0.22D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000037477 -0.001562078 0.000110391 2 6 0.000037710 0.002382042 -0.000112336 3 6 0.000050083 -0.002382034 -0.000107277 4 1 -0.000048878 0.001562049 0.000106012 5 1 -0.000000908 0.000000356 0.000000311 6 1 -0.000000820 -0.000000028 0.000000721 7 1 0.000000314 -0.000000344 0.000000948 8 1 -0.000000024 0.000000036 0.000001231 ------------------------------------------------------------------- Cartesian Forces: Max 0.002382042 RMS 0.000823700 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001239220 RMS 0.000364479 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 18 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.77D-06 DEPred=-3.78D-06 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 2.62D-02 DXNew= 5.0454D-01 7.8544D-02 Trust test= 9.98D-01 RLast= 2.62D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01079 0.05245 0.05293 0.05342 0.15991 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16738 Eigenvalues --- 0.28269 0.34630 0.34636 0.34636 0.34636 Eigenvalues --- 0.34636 0.356921000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.07897461D-02 Quartic linear search produced a step of -0.00027. Iteration 1 RMS(Cart)= 0.00000825 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06274 0.00000 -0.00000 0.00000 0.00000 2.06274 R2 2.91382 -0.00000 0.00000 -0.00001 -0.00001 2.91381 R3 2.06205 0.00000 0.00000 0.00000 0.00000 2.06206 R4 2.06355 0.00000 -0.00000 0.00000 0.00000 2.06355 R5 2.06274 0.00000 -0.00000 0.00000 0.00000 2.06274 R6 2.06205 0.00000 0.00000 0.00000 0.00000 2.06206 R7 2.06355 0.00000 -0.00000 0.00000 0.00000 2.06355 A1 1.95036 -0.00000 0.00000 0.00001 0.00001 1.95038 A2 1.87881 -0.00041 -0.00000 -0.00000 -0.00000 1.87881 A3 1.85960 0.00042 0.00000 -0.00000 0.00000 1.85960 A4 1.95447 -0.00022 -0.00000 -0.00000 -0.00000 1.95447 A5 1.94638 0.00022 0.00000 -0.00000 -0.00000 1.94638 A6 1.86919 0.00000 -0.00000 -0.00001 -0.00001 1.86918 A7 1.95037 -0.00000 0.00000 0.00001 0.00001 1.95038 A8 1.95447 -0.00022 -0.00000 -0.00000 -0.00000 1.95447 A9 1.94639 0.00022 0.00000 -0.00000 -0.00000 1.94639 A10 1.87880 -0.00041 -0.00000 -0.00000 -0.00000 1.87880 A11 1.85960 0.00042 0.00000 -0.00000 0.00000 1.85960 A12 1.86919 0.00000 -0.00000 -0.00001 -0.00001 1.86918 D1 0.14835 0.00124 -0.00000 0.00000 0.00000 0.14835 D2 2.25784 0.00056 -0.00000 0.00001 0.00001 2.25785 D3 -1.93099 0.00056 -0.00000 -0.00001 -0.00001 -1.93100 D4 2.25784 0.00056 -0.00000 0.00001 0.00001 2.25785 D5 -1.91585 -0.00012 -0.00000 0.00002 0.00002 -1.91584 D6 0.17850 -0.00012 -0.00000 0.00000 -0.00000 0.17850 D7 -1.93098 0.00056 -0.00000 -0.00001 -0.00001 -1.93099 D8 0.17851 -0.00012 -0.00000 0.00000 -0.00000 0.17850 D9 2.27286 -0.00012 -0.00000 -0.00002 -0.00002 2.27284 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000023 0.001800 YES RMS Displacement 0.000008 0.001200 YES Predicted change in Energy=-3.644319D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0916 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5419 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0912 -DE/DX = 0.0 ! ! R4 R(2,6) 1.092 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0916 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0912 -DE/DX = 0.0 ! ! R7 R(3,8) 1.092 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.7476 -DE/DX = 0.0 ! ! A2 A(1,2,5) 107.6477 -DE/DX = -0.0004 ! ! A3 A(1,2,6) 106.5473 -DE/DX = 0.0004 ! ! A4 A(3,2,5) 111.9829 -DE/DX = -0.0002 ! ! A5 A(3,2,6) 111.5196 -DE/DX = 0.0002 ! ! A6 A(5,2,6) 107.0969 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.7477 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.9829 -DE/DX = -0.0002 ! ! A9 A(2,3,8) 111.5199 -DE/DX = 0.0002 ! ! A10 A(4,3,7) 107.6476 -DE/DX = -0.0004 ! ! A11 A(4,3,8) 106.5474 -DE/DX = 0.0004 ! ! A12 A(7,3,8) 107.0966 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 8.4998 -DE/DX = 0.0012 ! ! D2 D(1,2,3,7) 129.3648 -DE/DX = 0.0006 ! ! D3 D(1,2,3,8) -110.6376 -DE/DX = 0.0006 ! ! D4 D(5,2,3,4) 129.3649 -DE/DX = 0.0006 ! ! D5 D(5,2,3,7) -109.7702 -DE/DX = -0.0001 ! ! D6 D(5,2,3,8) 10.2275 -DE/DX = -0.0001 ! ! D7 D(6,2,3,4) -110.6372 -DE/DX = 0.0006 ! ! D8 D(6,2,3,7) 10.2277 -DE/DX = -0.0001 ! ! D9 D(6,2,3,8) 130.2253 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00067881 RMS(Int)= 0.00126411 Iteration 2 RMS(Cart)= 0.00000157 RMS(Int)= 0.00126411 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126411 Iteration 1 RMS(Cart)= 0.00039850 RMS(Int)= 0.00074205 Iteration 2 RMS(Cart)= 0.00023399 RMS(Int)= 0.00082711 Iteration 3 RMS(Cart)= 0.00013739 RMS(Int)= 0.00094174 Iteration 4 RMS(Cart)= 0.00008067 RMS(Int)= 0.00102411 Iteration 5 RMS(Cart)= 0.00004737 RMS(Int)= 0.00107641 Iteration 6 RMS(Cart)= 0.00002781 RMS(Int)= 0.00110827 Iteration 7 RMS(Cart)= 0.00001633 RMS(Int)= 0.00112734 Iteration 8 RMS(Cart)= 0.00000959 RMS(Int)= 0.00113865 Iteration 9 RMS(Cart)= 0.00000563 RMS(Int)= 0.00114533 Iteration 10 RMS(Cart)= 0.00000331 RMS(Int)= 0.00114927 Iteration 11 RMS(Cart)= 0.00000194 RMS(Int)= 0.00115158 Iteration 12 RMS(Cart)= 0.00000114 RMS(Int)= 0.00115294 Iteration 13 RMS(Cart)= 0.00000067 RMS(Int)= 0.00115374 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000080 -0.083130 0.003349 2 6 0 0.000240 -0.002353 1.091913 3 6 0 1.432004 0.002352 1.664237 4 1 0 2.182493 0.083131 0.875734 5 1 0 -0.591274 -0.832058 1.482301 6 1 0 -0.534516 0.917193 1.338684 7 1 0 1.591426 0.832057 2.354799 8 1 0 1.649308 -0.917190 2.211635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091557 0.000000 3 C 2.194599 1.541922 0.000000 4 H 2.356189 2.194600 1.091557 0.000000 5 H 1.760083 1.091193 2.196132 2.983166 0.000000 6 H 1.752016 1.091982 2.193198 2.879604 1.756054 7 H 2.983164 2.196131 1.091193 1.760081 2.880054 8 H 2.879608 2.193201 1.091982 1.752017 2.357835 6 7 8 6 H 0.000000 7 H 2.357830 0.000000 8 H 2.982632 1.756051 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.3059621 19.6451835 19.6409484 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0525204644 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.68D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000047 0.001108 -0.000116 Rot= 1.000000 -0.000092 0.000000 0.000231 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8543755265 A.U. after 5 cycles NFock= 5 Conv=0.57D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000032847 -0.001251480 0.000089383 2 6 0.000034302 0.001690954 -0.000079913 3 6 0.000030197 -0.001690944 -0.000081440 4 1 -0.000037755 0.001251454 0.000087595 5 1 -0.000112733 0.000043119 0.000137708 6 1 0.000123619 0.000013808 -0.000142560 7 1 -0.000013375 -0.000043111 0.000177577 8 1 0.000008592 -0.000013801 -0.000188350 ------------------------------------------------------------------- Cartesian Forces: Max 0.001690954 RMS 0.000613150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000949232 RMS 0.000286821 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 19 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01079 0.05262 0.05294 0.05326 0.15993 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16738 Eigenvalues --- 0.28269 0.34630 0.34636 0.34636 0.34636 Eigenvalues --- 0.34636 0.356921000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.51846614D-06 EMin= 1.07895753D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00361751 RMS(Int)= 0.00001050 Iteration 2 RMS(Cart)= 0.00001020 RMS(Int)= 0.00000236 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000236 Iteration 1 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06274 0.00000 0.00000 0.00001 0.00001 2.06276 R2 2.91381 -0.00001 0.00000 -0.00018 -0.00018 2.91363 R3 2.06206 0.00008 0.00000 -0.00002 -0.00002 2.06203 R4 2.06355 -0.00008 0.00000 0.00006 0.00006 2.06360 R5 2.06274 0.00000 0.00000 0.00001 0.00001 2.06276 R6 2.06206 0.00008 0.00000 -0.00002 -0.00002 2.06203 R7 2.06355 -0.00008 0.00000 0.00006 0.00006 2.06360 A1 1.95037 0.00000 0.00000 -0.00005 -0.00006 1.95031 A2 1.87594 -0.00030 0.00000 0.00343 0.00342 1.87937 A3 1.86253 0.00031 0.00000 -0.00338 -0.00338 1.85914 A4 1.95291 -0.00011 0.00000 0.00173 0.00173 1.95464 A5 1.94795 0.00010 0.00000 -0.00182 -0.00182 1.94612 A6 1.86919 0.00001 0.00000 0.00005 0.00005 1.86924 A7 1.95037 0.00000 0.00000 -0.00005 -0.00006 1.95031 A8 1.95291 -0.00011 0.00000 0.00173 0.00173 1.95464 A9 1.94795 0.00010 0.00000 -0.00182 -0.00182 1.94613 A10 1.87594 -0.00030 0.00000 0.00343 0.00342 1.87936 A11 1.86253 0.00031 0.00000 -0.00338 -0.00338 1.85914 A12 1.86918 0.00001 0.00000 0.00005 0.00005 1.86923 D1 0.15707 0.00095 0.00000 0.00000 0.00000 0.15708 D2 2.26178 0.00049 0.00000 0.00558 0.00559 2.26737 D3 -1.92705 0.00049 0.00000 0.00558 0.00558 -1.92147 D4 2.26178 0.00049 0.00000 0.00558 0.00559 2.26737 D5 -1.91670 0.00003 0.00000 0.01117 0.01117 -1.90553 D6 0.17766 0.00003 0.00000 0.01116 0.01116 0.18882 D7 -1.92704 0.00049 0.00000 0.00558 0.00558 -1.92146 D8 0.17766 0.00003 0.00000 0.01116 0.01116 0.18883 D9 2.27202 0.00003 0.00000 0.01116 0.01115 2.28317 Item Value Threshold Converged? Maximum Force 0.000124 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.008346 0.001800 NO RMS Displacement 0.003618 0.001200 NO Predicted change in Energy=-3.765644D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000265 -0.085240 0.003568 2 6 0 0.000230 -0.003735 1.092084 3 6 0 1.431893 0.003734 1.664368 4 1 0 2.182208 0.085241 0.875765 5 1 0 -0.593100 -0.830325 1.486272 6 1 0 -0.532568 0.918154 1.334441 7 1 0 1.590011 0.830324 2.358935 8 1 0 1.650822 -0.918152 2.207218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091563 0.000000 3 C 2.194478 1.541825 0.000000 4 H 2.355985 2.194479 1.091563 0.000000 5 H 1.762284 1.091181 2.197264 2.985517 0.000000 6 H 1.749838 1.092012 2.191831 2.876479 1.756102 7 H 2.985516 2.197264 1.091181 1.762283 2.878414 8 H 2.876483 2.191834 1.092012 1.749839 2.358530 6 7 8 6 H 0.000000 7 H 2.358526 0.000000 8 H 2.983446 1.756099 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.3023424 19.6486960 19.6420158 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0536964689 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.68D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000063 -0.001280 0.000158 Rot= 1.000000 0.000107 0.000000 -0.000267 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8543792856 A.U. after 6 cycles NFock= 6 Conv=0.22D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000041785 -0.001644392 0.000123064 2 6 0.000041658 0.002507501 -0.000125174 3 6 0.000056073 -0.002507492 -0.000119299 4 1 -0.000054493 0.001644367 0.000118160 5 1 -0.000000930 0.000000378 0.000000291 6 1 -0.000000859 -0.000000058 0.000000742 7 1 0.000000343 -0.000000369 0.000000949 8 1 -0.000000008 0.000000063 0.000001269 ------------------------------------------------------------------- Cartesian Forces: Max 0.002507501 RMS 0.000867267 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001304952 RMS 0.000383817 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 19 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.76D-06 DEPred=-3.77D-06 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 2.61D-02 DXNew= 5.0454D-01 7.8350D-02 Trust test= 9.98D-01 RLast= 2.61D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01081 0.05243 0.05294 0.05345 0.15990 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16738 Eigenvalues --- 0.28268 0.34630 0.34636 0.34636 0.34636 Eigenvalues --- 0.34637 0.356931000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.08132896D-02 Quartic linear search produced a step of -0.00033. Iteration 1 RMS(Cart)= 0.00000869 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06276 0.00000 -0.00000 0.00000 0.00000 2.06276 R2 2.91363 -0.00000 0.00000 -0.00001 -0.00001 2.91362 R3 2.06203 0.00000 0.00000 0.00000 0.00000 2.06203 R4 2.06360 0.00000 -0.00000 0.00000 0.00000 2.06360 R5 2.06276 0.00000 -0.00000 0.00000 0.00000 2.06276 R6 2.06203 0.00000 0.00000 0.00000 0.00000 2.06203 R7 2.06360 0.00000 -0.00000 0.00000 0.00000 2.06360 A1 1.95031 -0.00000 0.00000 0.00002 0.00002 1.95033 A2 1.87937 -0.00043 -0.00000 -0.00000 -0.00000 1.87936 A3 1.85914 0.00044 0.00000 -0.00000 0.00000 1.85914 A4 1.95464 -0.00023 -0.00000 -0.00000 -0.00000 1.95463 A5 1.94612 0.00023 0.00000 -0.00000 -0.00000 1.94612 A6 1.86924 0.00000 -0.00000 -0.00001 -0.00001 1.86923 A7 1.95031 -0.00000 0.00000 0.00002 0.00002 1.95033 A8 1.95464 -0.00023 -0.00000 -0.00000 -0.00000 1.95463 A9 1.94613 0.00023 0.00000 -0.00000 -0.00000 1.94613 A10 1.87936 -0.00043 -0.00000 -0.00000 -0.00000 1.87936 A11 1.85914 0.00044 0.00000 -0.00000 0.00000 1.85915 A12 1.86923 0.00000 -0.00000 -0.00001 -0.00001 1.86922 D1 0.15708 0.00130 -0.00000 0.00000 0.00000 0.15708 D2 2.26737 0.00059 -0.00000 0.00001 0.00001 2.26738 D3 -1.92147 0.00059 -0.00000 -0.00001 -0.00001 -1.92148 D4 2.26737 0.00059 -0.00000 0.00001 0.00001 2.26738 D5 -1.90553 -0.00013 -0.00000 0.00002 0.00002 -1.90551 D6 0.18882 -0.00013 -0.00000 0.00000 -0.00000 0.18882 D7 -1.92146 0.00059 -0.00000 -0.00001 -0.00001 -1.92147 D8 0.18883 -0.00013 -0.00000 0.00000 -0.00000 0.18882 D9 2.28317 -0.00012 -0.00000 -0.00002 -0.00002 2.28315 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000024 0.001800 YES RMS Displacement 0.000009 0.001200 YES Predicted change in Energy=-3.836613D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0916 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5418 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0912 -DE/DX = 0.0 ! ! R4 R(2,6) 1.092 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0916 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0912 -DE/DX = 0.0 ! ! R7 R(3,8) 1.092 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.7446 -DE/DX = 0.0 ! ! A2 A(1,2,5) 107.6797 -DE/DX = -0.0004 ! ! A3 A(1,2,6) 106.521 -DE/DX = 0.0004 ! ! A4 A(3,2,5) 111.9924 -DE/DX = -0.0002 ! ! A5 A(3,2,6) 111.5047 -DE/DX = 0.0002 ! ! A6 A(5,2,6) 107.0996 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.7446 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.9924 -DE/DX = -0.0002 ! ! A9 A(2,3,8) 111.505 -DE/DX = 0.0002 ! ! A10 A(4,3,7) 107.6796 -DE/DX = -0.0004 ! ! A11 A(4,3,8) 106.5211 -DE/DX = 0.0004 ! ! A12 A(7,3,8) 107.0993 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 8.9998 -DE/DX = 0.0013 ! ! D2 D(1,2,3,7) 129.9106 -DE/DX = 0.0006 ! ! D3 D(1,2,3,8) -110.0921 -DE/DX = 0.0006 ! ! D4 D(5,2,3,4) 129.9107 -DE/DX = 0.0006 ! ! D5 D(5,2,3,7) -109.1786 -DE/DX = -0.0001 ! ! D6 D(5,2,3,8) 10.8188 -DE/DX = -0.0001 ! ! D7 D(6,2,3,4) -110.0918 -DE/DX = 0.0006 ! ! D8 D(6,2,3,7) 10.819 -DE/DX = -0.0001 ! ! D9 D(6,2,3,8) 130.8163 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00067896 RMS(Int)= 0.00126412 Iteration 2 RMS(Cart)= 0.00000157 RMS(Int)= 0.00126412 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126412 Iteration 1 RMS(Cart)= 0.00039859 RMS(Int)= 0.00074207 Iteration 2 RMS(Cart)= 0.00023405 RMS(Int)= 0.00082714 Iteration 3 RMS(Cart)= 0.00013743 RMS(Int)= 0.00094177 Iteration 4 RMS(Cart)= 0.00008070 RMS(Int)= 0.00102415 Iteration 5 RMS(Cart)= 0.00004738 RMS(Int)= 0.00107646 Iteration 6 RMS(Cart)= 0.00002782 RMS(Int)= 0.00110832 Iteration 7 RMS(Cart)= 0.00001634 RMS(Int)= 0.00112739 Iteration 8 RMS(Cart)= 0.00000959 RMS(Int)= 0.00113870 Iteration 9 RMS(Cart)= 0.00000563 RMS(Int)= 0.00114538 Iteration 10 RMS(Cart)= 0.00000331 RMS(Int)= 0.00114932 Iteration 11 RMS(Cart)= 0.00000194 RMS(Int)= 0.00115164 Iteration 12 RMS(Cart)= 0.00000114 RMS(Int)= 0.00115300 Iteration 13 RMS(Cart)= 0.00000067 RMS(Int)= 0.00115380 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000072 -0.087826 0.003739 2 6 0 0.000274 -0.002540 1.091966 3 6 0 1.431943 0.002539 1.664252 4 1 0 2.182230 0.087828 0.876022 5 1 0 -0.592783 -0.829264 1.486285 6 1 0 -0.532717 0.919223 1.334382 7 1 0 1.589773 0.829263 2.358726 8 1 0 1.650971 -0.919220 2.207279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091564 0.000000 3 C 2.194476 1.541821 0.000000 4 H 2.356596 2.194477 1.091564 0.000000 5 H 1.760440 1.091181 2.196152 2.985661 0.000000 6 H 1.751748 1.092012 2.192946 2.876152 1.756100 7 H 2.985660 2.196152 1.091181 1.760438 2.876702 8 H 2.876156 2.192949 1.092013 1.751749 2.358465 6 7 8 6 H 0.000000 7 H 2.358461 0.000000 8 H 2.985016 1.756097 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.3015810 19.6478251 19.6430046 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0536720334 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.68D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000049 0.001107 -0.000123 Rot= 1.000000 -0.000092 0.000000 0.000231 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8544037964 A.U. after 5 cycles NFock= 5 Conv=0.59D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000036897 -0.001333694 0.000100841 2 6 0.000038183 0.001816463 -0.000090879 3 6 0.000034947 -0.001816450 -0.000092062 4 1 -0.000042720 0.001333669 0.000098688 5 1 -0.000112386 0.000043870 0.000137420 6 1 0.000123914 0.000012875 -0.000142572 7 1 -0.000013429 -0.000043863 0.000177131 8 1 0.000008388 -0.000012869 -0.000188567 ------------------------------------------------------------------- Cartesian Forces: Max 0.001816463 RMS 0.000656300 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001014819 RMS 0.000305635 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 20 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01081 0.05260 0.05294 0.05329 0.15992 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16738 Eigenvalues --- 0.28268 0.34630 0.34636 0.34636 0.34636 Eigenvalues --- 0.34637 0.356931000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.49655203D-06 EMin= 1.08131120D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00360854 RMS(Int)= 0.00001045 Iteration 2 RMS(Cart)= 0.00001015 RMS(Int)= 0.00000235 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000235 Iteration 1 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06276 0.00000 0.00000 0.00001 0.00001 2.06277 R2 2.91362 -0.00002 0.00000 -0.00019 -0.00019 2.91343 R3 2.06203 0.00008 0.00000 -0.00002 -0.00002 2.06201 R4 2.06360 -0.00008 0.00000 0.00006 0.00006 2.06366 R5 2.06276 0.00000 0.00000 0.00001 0.00001 2.06277 R6 2.06203 0.00008 0.00000 -0.00002 -0.00002 2.06201 R7 2.06360 -0.00008 0.00000 0.00006 0.00006 2.06366 A1 1.95031 -0.00000 0.00000 -0.00005 -0.00006 1.95025 A2 1.87650 -0.00032 0.00000 0.00342 0.00341 1.87992 A3 1.86207 0.00033 0.00000 -0.00337 -0.00337 1.85870 A4 1.95307 -0.00012 0.00000 0.00172 0.00172 1.95480 A5 1.94769 0.00011 0.00000 -0.00182 -0.00182 1.94587 A6 1.86924 0.00001 0.00000 0.00005 0.00005 1.86929 A7 1.95031 -0.00000 0.00000 -0.00005 -0.00006 1.95026 A8 1.95307 -0.00012 0.00000 0.00172 0.00172 1.95480 A9 1.94769 0.00011 0.00000 -0.00182 -0.00182 1.94587 A10 1.87650 -0.00032 0.00000 0.00342 0.00341 1.87992 A11 1.86207 0.00033 0.00000 -0.00337 -0.00337 1.85870 A12 1.86923 0.00001 0.00000 0.00005 0.00005 1.86928 D1 0.16580 0.00101 0.00000 0.00000 0.00000 0.16580 D2 2.27131 0.00052 0.00000 0.00557 0.00557 2.27688 D3 -1.91753 0.00052 0.00000 0.00556 0.00556 -1.91196 D4 2.27131 0.00052 0.00000 0.00557 0.00557 2.27688 D5 -1.90637 0.00002 0.00000 0.01114 0.01114 -1.89523 D6 0.18798 0.00003 0.00000 0.01113 0.01113 0.19911 D7 -1.91752 0.00052 0.00000 0.00556 0.00556 -1.91196 D8 0.18798 0.00003 0.00000 0.01113 0.01113 0.19912 D9 2.28233 0.00003 0.00000 0.01113 0.01112 2.29346 Item Value Threshold Converged? Maximum Force 0.000124 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.008338 0.001800 NO RMS Displacement 0.003609 0.001200 NO Predicted change in Energy=-3.754998D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000266 -0.089930 0.003970 2 6 0 0.000263 -0.003918 1.092146 3 6 0 1.431826 0.003917 1.664390 4 1 0 2.181929 0.089931 0.876055 5 1 0 -0.594602 -0.827514 1.490236 6 1 0 -0.530770 0.920159 1.330145 7 1 0 1.588367 0.827514 2.362843 8 1 0 1.652482 -0.920156 2.202867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091570 0.000000 3 C 2.194348 1.541719 0.000000 4 H 2.356382 2.194349 1.091570 0.000000 5 H 1.762636 1.091170 2.197276 2.987985 0.000000 6 H 1.749577 1.092043 2.191575 2.873015 1.756151 7 H 2.987984 2.197276 1.091170 1.762635 2.875050 8 H 2.873019 2.191579 1.092043 1.749577 2.359197 6 7 8 6 H 0.000000 7 H 2.359193 0.000000 8 H 2.985798 1.756147 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.2977825 19.6515211 19.6441244 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0549087423 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.68D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000066 -0.001277 0.000167 Rot= 1.000000 0.000107 0.000000 -0.000267 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8544075445 A.U. after 6 cycles NFock= 6 Conv=0.23D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000046290 -0.001725137 0.000136300 2 6 0.000045788 0.002630557 -0.000138580 3 6 0.000062323 -0.002630548 -0.000131859 4 1 -0.000060354 0.001725117 0.000130853 5 1 -0.000000949 0.000000400 0.000000271 6 1 -0.000000897 -0.000000088 0.000000762 7 1 0.000000370 -0.000000393 0.000000949 8 1 0.000000009 0.000000091 0.000001305 ------------------------------------------------------------------- Cartesian Forces: Max 0.002630557 RMS 0.000910032 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001369507 RMS 0.000402811 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 20 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.75D-06 DEPred=-3.75D-06 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 2.60D-02 DXNew= 5.0454D-01 7.8147D-02 Trust test= 9.98D-01 RLast= 2.60D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01084 0.05241 0.05294 0.05348 0.15989 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16738 Eigenvalues --- 0.28267 0.34629 0.34636 0.34636 0.34636 Eigenvalues --- 0.34637 0.356931000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.08380453D-02 Quartic linear search produced a step of -0.00040. Iteration 1 RMS(Cart)= 0.00000913 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06277 0.00000 -0.00000 0.00000 0.00000 2.06277 R2 2.91343 -0.00000 0.00000 -0.00001 -0.00001 2.91342 R3 2.06201 0.00000 0.00000 0.00000 0.00000 2.06201 R4 2.06366 0.00000 -0.00000 0.00000 0.00000 2.06366 R5 2.06277 0.00000 -0.00000 0.00000 0.00000 2.06277 R6 2.06201 0.00000 0.00000 0.00000 0.00000 2.06201 R7 2.06366 0.00000 -0.00000 0.00000 0.00000 2.06366 A1 1.95025 -0.00000 0.00000 0.00002 0.00002 1.95027 A2 1.87992 -0.00045 -0.00000 -0.00000 -0.00000 1.87992 A3 1.85870 0.00046 0.00000 -0.00000 0.00000 1.85870 A4 1.95480 -0.00024 -0.00000 -0.00000 -0.00000 1.95479 A5 1.94587 0.00025 0.00000 -0.00000 0.00000 1.94587 A6 1.86929 0.00000 -0.00000 -0.00001 -0.00001 1.86928 A7 1.95026 -0.00000 0.00000 0.00002 0.00002 1.95027 A8 1.95480 -0.00024 -0.00000 -0.00000 -0.00000 1.95479 A9 1.94587 0.00025 0.00000 -0.00000 -0.00000 1.94587 A10 1.87992 -0.00045 -0.00000 -0.00000 -0.00000 1.87991 A11 1.85870 0.00046 0.00000 -0.00000 0.00000 1.85870 A12 1.86928 0.00000 -0.00000 -0.00001 -0.00001 1.86927 D1 0.16580 0.00137 -0.00000 0.00000 0.00000 0.16580 D2 2.27688 0.00062 -0.00000 0.00001 0.00001 2.27689 D3 -1.91196 0.00062 -0.00000 -0.00001 -0.00001 -1.91198 D4 2.27688 0.00062 -0.00000 0.00001 0.00001 2.27689 D5 -1.89523 -0.00014 -0.00000 0.00002 0.00002 -1.89521 D6 0.19911 -0.00013 -0.00000 0.00000 -0.00000 0.19911 D7 -1.91196 0.00062 -0.00000 -0.00001 -0.00001 -1.91197 D8 0.19912 -0.00013 -0.00000 0.00000 -0.00000 0.19911 D9 2.29346 -0.00013 -0.00000 -0.00002 -0.00002 2.29344 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000026 0.001800 YES RMS Displacement 0.000009 0.001200 YES Predicted change in Energy=-4.025542D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0916 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5417 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0912 -DE/DX = 0.0 ! ! R4 R(2,6) 1.092 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0916 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0912 -DE/DX = 0.0 ! ! R7 R(3,8) 1.092 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.7413 -DE/DX = 0.0 ! ! A2 A(1,2,5) 107.7113 -DE/DX = -0.0004 ! ! A3 A(1,2,6) 106.4955 -DE/DX = 0.0005 ! ! A4 A(3,2,5) 112.0016 -DE/DX = -0.0002 ! ! A5 A(3,2,6) 111.4899 -DE/DX = 0.0002 ! ! A6 A(5,2,6) 107.1024 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.7414 -DE/DX = 0.0 ! ! A8 A(2,3,7) 112.0016 -DE/DX = -0.0002 ! ! A9 A(2,3,8) 111.4902 -DE/DX = 0.0002 ! ! A10 A(4,3,7) 107.7112 -DE/DX = -0.0004 ! ! A11 A(4,3,8) 106.4955 -DE/DX = 0.0005 ! ! A12 A(7,3,8) 107.1021 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 9.4998 -DE/DX = 0.0014 ! ! D2 D(1,2,3,7) 130.4555 -DE/DX = 0.0006 ! ! D3 D(1,2,3,8) -109.5475 -DE/DX = 0.0006 ! ! D4 D(5,2,3,4) 130.4556 -DE/DX = 0.0006 ! ! D5 D(5,2,3,7) -108.5887 -DE/DX = -0.0001 ! ! D6 D(5,2,3,8) 11.4083 -DE/DX = -0.0001 ! ! D7 D(6,2,3,4) -109.5472 -DE/DX = 0.0006 ! ! D8 D(6,2,3,7) 11.4085 -DE/DX = -0.0001 ! ! D9 D(6,2,3,8) 131.4055 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00067911 RMS(Int)= 0.00126414 Iteration 2 RMS(Cart)= 0.00000157 RMS(Int)= 0.00126414 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126414 Iteration 1 RMS(Cart)= 0.00039870 RMS(Int)= 0.00074210 Iteration 2 RMS(Cart)= 0.00023412 RMS(Int)= 0.00082717 Iteration 3 RMS(Cart)= 0.00013747 RMS(Int)= 0.00094180 Iteration 4 RMS(Cart)= 0.00008072 RMS(Int)= 0.00102419 Iteration 5 RMS(Cart)= 0.00004740 RMS(Int)= 0.00107650 Iteration 6 RMS(Cart)= 0.00002783 RMS(Int)= 0.00110837 Iteration 7 RMS(Cart)= 0.00001634 RMS(Int)= 0.00112744 Iteration 8 RMS(Cart)= 0.00000960 RMS(Int)= 0.00113876 Iteration 9 RMS(Cart)= 0.00000563 RMS(Int)= 0.00114544 Iteration 10 RMS(Cart)= 0.00000331 RMS(Int)= 0.00114938 Iteration 11 RMS(Cart)= 0.00000194 RMS(Int)= 0.00115170 Iteration 12 RMS(Cart)= 0.00000114 RMS(Int)= 0.00115306 Iteration 13 RMS(Cart)= 0.00000067 RMS(Int)= 0.00115386 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000063 -0.092516 0.004151 2 6 0 0.000309 -0.002723 1.092022 3 6 0 1.431878 0.002722 1.664268 4 1 0 2.181952 0.092517 0.876326 5 1 0 -0.594280 -0.826454 1.490248 6 1 0 -0.530917 0.921227 1.330084 7 1 0 1.588126 0.826453 2.362629 8 1 0 1.652629 -0.921225 2.202924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091571 0.000000 3 C 2.194346 1.541715 0.000000 4 H 2.357025 2.194347 1.091571 0.000000 5 H 1.760794 1.091171 2.196164 2.988122 0.000000 6 H 1.751489 1.092043 2.192691 2.872684 1.756149 7 H 2.988121 2.196164 1.091171 1.760792 2.873334 8 H 2.872688 2.192695 1.092043 1.751490 2.359129 6 7 8 6 H 0.000000 7 H 2.359125 0.000000 8 H 2.987365 1.756145 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.2969843 19.6505973 19.6451617 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0548803013 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.68D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000052 0.001107 -0.000129 Rot= 1.000000 -0.000092 0.000000 0.000231 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8544334186 A.U. after 5 cycles NFock= 5 Conv=0.60D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000041145 -0.001414337 0.000112859 2 6 0.000042241 0.001939576 -0.000102419 3 6 0.000039965 -0.001939562 -0.000103221 4 1 -0.000047928 0.001414315 0.000110320 5 1 -0.000112039 0.000044613 0.000137130 6 1 0.000124205 0.000011939 -0.000142576 7 1 -0.000013481 -0.000044608 0.000176683 8 1 0.000008182 -0.000011936 -0.000188775 ------------------------------------------------------------------- Cartesian Forces: Max 0.001939576 RMS 0.000698701 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001079225 RMS 0.000324167 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 21 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01084 0.05258 0.05295 0.05332 0.15992 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16738 Eigenvalues --- 0.28267 0.34629 0.34636 0.34636 0.34636 Eigenvalues --- 0.34637 0.356931000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.47367382D-06 EMin= 1.08378605D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00359917 RMS(Int)= 0.00001040 Iteration 2 RMS(Cart)= 0.00001009 RMS(Int)= 0.00000234 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000234 Iteration 1 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06277 0.00000 0.00000 0.00001 0.00001 2.06278 R2 2.91342 -0.00002 0.00000 -0.00020 -0.00020 2.91322 R3 2.06201 0.00008 0.00000 -0.00002 -0.00002 2.06200 R4 2.06366 -0.00008 0.00000 0.00006 0.00006 2.06372 R5 2.06277 0.00000 0.00000 0.00001 0.00001 2.06278 R6 2.06201 0.00008 0.00000 -0.00002 -0.00002 2.06200 R7 2.06366 -0.00008 0.00000 0.00006 0.00006 2.06372 A1 1.95025 -0.00000 0.00000 -0.00006 -0.00006 1.95019 A2 1.87706 -0.00034 0.00000 0.00341 0.00341 1.88046 A3 1.86163 0.00035 0.00000 -0.00336 -0.00336 1.85826 A4 1.95323 -0.00013 0.00000 0.00172 0.00172 1.95495 A5 1.94743 0.00012 0.00000 -0.00182 -0.00182 1.94561 A6 1.86928 0.00001 0.00000 0.00006 0.00006 1.86934 A7 1.95026 -0.00000 0.00000 -0.00006 -0.00006 1.95020 A8 1.95323 -0.00013 0.00000 0.00172 0.00172 1.95495 A9 1.94744 0.00012 0.00000 -0.00182 -0.00182 1.94562 A10 1.87705 -0.00034 0.00000 0.00341 0.00341 1.88046 A11 1.86163 0.00035 0.00000 -0.00336 -0.00336 1.85826 A12 1.86928 0.00001 0.00000 0.00006 0.00006 1.86934 D1 0.17453 0.00108 0.00000 0.00000 0.00000 0.17453 D2 2.28082 0.00055 0.00000 0.00556 0.00556 2.28637 D3 -1.90802 0.00055 0.00000 0.00555 0.00555 -1.90247 D4 2.28082 0.00055 0.00000 0.00556 0.00556 2.28638 D5 -1.89608 0.00002 0.00000 0.01111 0.01111 -1.88496 D6 0.19827 0.00002 0.00000 0.01110 0.01110 0.20937 D7 -1.90802 0.00055 0.00000 0.00555 0.00555 -1.90247 D8 0.19827 0.00002 0.00000 0.01110 0.01110 0.20938 D9 2.29262 0.00002 0.00000 0.01110 0.01109 2.30371 Item Value Threshold Converged? Maximum Force 0.000124 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.008328 0.001800 NO RMS Displacement 0.003599 0.001200 NO Predicted change in Energy=-3.743864D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000267 -0.094613 0.004393 2 6 0 0.000298 -0.004097 1.092210 3 6 0 1.431756 0.004096 1.664413 4 1 0 2.181637 0.094614 0.876361 5 1 0 -0.596093 -0.824689 1.494178 6 1 0 -0.528970 0.922138 1.325853 7 1 0 1.586729 0.824688 2.366726 8 1 0 1.654136 -0.922136 2.198517 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091577 0.000000 3 C 2.194213 1.541608 0.000000 4 H 2.356801 2.194214 1.091577 0.000000 5 H 1.762985 1.091161 2.197279 2.990418 0.000000 6 H 1.749324 1.092074 2.191317 2.869535 1.756202 7 H 2.990417 2.197279 1.091161 1.762984 2.871671 8 H 2.869539 2.191321 1.092074 1.749324 2.359898 6 7 8 6 H 0.000000 7 H 2.359893 0.000000 8 H 2.988116 1.756198 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.2930111 19.6544732 19.6463318 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0561762580 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.68D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000070 -0.001273 0.000175 Rot= 1.000000 0.000106 0.000000 -0.000266 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8544371553 A.U. after 6 cycles NFock= 6 Conv=0.23D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000050987 -0.001804246 0.000150075 2 6 0.000050096 0.002751108 -0.000152529 3 6 0.000068818 -0.002751098 -0.000144934 4 1 -0.000066448 0.001804230 0.000144066 5 1 -0.000000968 0.000000420 0.000000252 6 1 -0.000000934 -0.000000118 0.000000782 7 1 0.000000398 -0.000000416 0.000000948 8 1 0.000000026 0.000000119 0.000001340 ------------------------------------------------------------------- Cartesian Forces: Max 0.002751108 RMS 0.000951961 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001432835 RMS 0.000421445 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 21 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.74D-06 DEPred=-3.74D-06 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 2.60D-02 DXNew= 5.0454D-01 7.7935D-02 Trust test= 9.98D-01 RLast= 2.60D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01086 0.05239 0.05295 0.05351 0.15989 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16738 Eigenvalues --- 0.28266 0.34629 0.34636 0.34636 0.34636 Eigenvalues --- 0.34637 0.356931000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.08639883D-02 Quartic linear search produced a step of -0.00046. Iteration 1 RMS(Cart)= 0.00000956 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06278 0.00000 -0.00000 0.00000 0.00000 2.06278 R2 2.91322 -0.00000 0.00000 -0.00001 -0.00001 2.91321 R3 2.06200 0.00000 0.00000 0.00000 0.00000 2.06200 R4 2.06372 0.00000 -0.00000 0.00000 0.00000 2.06372 R5 2.06278 0.00000 -0.00000 0.00000 0.00000 2.06278 R6 2.06200 0.00000 0.00000 0.00000 0.00000 2.06200 R7 2.06372 0.00000 -0.00000 0.00000 0.00000 2.06372 A1 1.95019 -0.00000 0.00000 0.00002 0.00002 1.95021 A2 1.88046 -0.00047 -0.00000 -0.00000 -0.00000 1.88046 A3 1.85826 0.00048 0.00000 -0.00000 0.00000 1.85826 A4 1.95495 -0.00026 -0.00000 -0.00000 -0.00000 1.95495 A5 1.94561 0.00026 0.00000 -0.00000 0.00000 1.94561 A6 1.86934 0.00000 -0.00000 -0.00001 -0.00001 1.86933 A7 1.95020 -0.00000 0.00000 0.00002 0.00002 1.95021 A8 1.95495 -0.00026 -0.00000 -0.00000 -0.00000 1.95495 A9 1.94562 0.00026 0.00000 -0.00000 0.00000 1.94562 A10 1.88046 -0.00047 -0.00000 -0.00000 -0.00000 1.88046 A11 1.85826 0.00048 0.00000 -0.00000 0.00000 1.85826 A12 1.86934 0.00000 -0.00000 -0.00001 -0.00001 1.86932 D1 0.17453 0.00143 -0.00000 0.00000 0.00000 0.17453 D2 2.28637 0.00065 -0.00000 0.00001 0.00001 2.28638 D3 -1.90247 0.00065 -0.00000 -0.00001 -0.00001 -1.90249 D4 2.28638 0.00065 -0.00000 0.00001 0.00001 2.28638 D5 -1.88496 -0.00014 -0.00001 0.00002 0.00001 -1.88495 D6 0.20937 -0.00014 -0.00001 0.00000 -0.00000 0.20937 D7 -1.90247 0.00065 -0.00000 -0.00001 -0.00001 -1.90248 D8 0.20938 -0.00014 -0.00001 0.00000 -0.00000 0.20937 D9 2.30371 -0.00013 -0.00001 -0.00002 -0.00002 2.30369 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000027 0.001800 YES RMS Displacement 0.000010 0.001200 YES Predicted change in Energy=-4.210966D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0916 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5416 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0912 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0921 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0916 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0912 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0921 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.7379 -DE/DX = 0.0 ! ! A2 A(1,2,5) 107.7425 -DE/DX = -0.0005 ! ! A3 A(1,2,6) 106.4706 -DE/DX = 0.0005 ! ! A4 A(3,2,5) 112.0104 -DE/DX = -0.0003 ! ! A5 A(3,2,6) 111.4753 -DE/DX = 0.0003 ! ! A6 A(5,2,6) 107.1054 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.738 -DE/DX = 0.0 ! ! A8 A(2,3,7) 112.0104 -DE/DX = -0.0003 ! ! A9 A(2,3,8) 111.4756 -DE/DX = 0.0003 ! ! A10 A(4,3,7) 107.7424 -DE/DX = -0.0005 ! ! A11 A(4,3,8) 106.4707 -DE/DX = 0.0005 ! ! A12 A(7,3,8) 107.105 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 9.9998 -DE/DX = 0.0014 ! ! D2 D(1,2,3,7) 130.9996 -DE/DX = 0.0006 ! ! D3 D(1,2,3,8) -109.0037 -DE/DX = 0.0006 ! ! D4 D(5,2,3,4) 130.9997 -DE/DX = 0.0006 ! ! D5 D(5,2,3,7) -108.0005 -DE/DX = -0.0001 ! ! D6 D(5,2,3,8) 11.9961 -DE/DX = -0.0001 ! ! D7 D(6,2,3,4) -109.0034 -DE/DX = 0.0006 ! ! D8 D(6,2,3,7) 11.9963 -DE/DX = -0.0001 ! ! D9 D(6,2,3,8) 131.993 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00067927 RMS(Int)= 0.00126415 Iteration 2 RMS(Cart)= 0.00000157 RMS(Int)= 0.00126415 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126415 Iteration 1 RMS(Cart)= 0.00039880 RMS(Int)= 0.00074213 Iteration 2 RMS(Cart)= 0.00023419 RMS(Int)= 0.00082720 Iteration 3 RMS(Cart)= 0.00013752 RMS(Int)= 0.00094184 Iteration 4 RMS(Cart)= 0.00008075 RMS(Int)= 0.00102423 Iteration 5 RMS(Cart)= 0.00004742 RMS(Int)= 0.00107655 Iteration 6 RMS(Cart)= 0.00002784 RMS(Int)= 0.00110842 Iteration 7 RMS(Cart)= 0.00001635 RMS(Int)= 0.00112750 Iteration 8 RMS(Cart)= 0.00000960 RMS(Int)= 0.00113882 Iteration 9 RMS(Cart)= 0.00000564 RMS(Int)= 0.00114550 Iteration 10 RMS(Cart)= 0.00000331 RMS(Int)= 0.00114944 Iteration 11 RMS(Cart)= 0.00000194 RMS(Int)= 0.00115176 Iteration 12 RMS(Cart)= 0.00000114 RMS(Int)= 0.00115312 Iteration 13 RMS(Cart)= 0.00000067 RMS(Int)= 0.00115392 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000053 -0.097198 0.004583 2 6 0 0.000347 -0.002902 1.092080 3 6 0 1.431811 0.002901 1.664285 4 1 0 2.181661 0.097199 0.876646 5 1 0 -0.595765 -0.823629 1.494189 6 1 0 -0.529113 0.923207 1.325791 7 1 0 1.586485 0.823628 2.366508 8 1 0 1.654282 -0.923204 2.198571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091578 0.000000 3 C 2.194211 1.541604 0.000000 4 H 2.357477 2.194212 1.091578 0.000000 5 H 1.761144 1.091162 2.196168 2.990549 0.000000 6 H 1.751238 1.092074 2.192434 2.869202 1.756199 7 H 2.990548 2.196168 1.091162 1.761142 2.869950 8 H 2.869206 2.192438 1.092074 1.751239 2.359827 6 7 8 6 H 0.000000 7 H 2.359823 0.000000 8 H 2.989681 1.756196 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.2921769 19.6534965 19.6474176 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0561438381 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.68D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000054 0.001107 -0.000136 Rot= 1.000000 -0.000092 0.000000 0.000231 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8544643669 A.U. after 5 cycles NFock= 5 Conv=0.61D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000045583 -0.001493343 0.000125410 2 6 0.000046469 0.002060192 -0.000114509 3 6 0.000045237 -0.002060177 -0.000114896 4 1 -0.000053367 0.001493324 0.000122469 5 1 -0.000111694 0.000045348 0.000136836 6 1 0.000124492 0.000011001 -0.000142570 7 1 -0.000013528 -0.000045345 0.000176233 8 1 0.000007974 -0.000011000 -0.000188973 ------------------------------------------------------------------- Cartesian Forces: Max 0.002060192 RMS 0.000740309 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001142399 RMS 0.000342389 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 22 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01086 0.05256 0.05295 0.05335 0.15991 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16738 Eigenvalues --- 0.28266 0.34629 0.34636 0.34636 0.34636 Eigenvalues --- 0.34637 0.356931000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.44986785D-06 EMin= 1.08637958D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00358940 RMS(Int)= 0.00001034 Iteration 2 RMS(Cart)= 0.00001004 RMS(Int)= 0.00000232 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000232 Iteration 1 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06278 0.00000 0.00000 0.00001 0.00001 2.06280 R2 2.91321 -0.00002 0.00000 -0.00021 -0.00021 2.91300 R3 2.06200 0.00008 0.00000 -0.00002 -0.00002 2.06198 R4 2.06372 -0.00008 0.00000 0.00006 0.00006 2.06378 R5 2.06278 0.00000 0.00000 0.00001 0.00001 2.06280 R6 2.06200 0.00008 0.00000 -0.00002 -0.00002 2.06198 R7 2.06372 -0.00008 0.00000 0.00006 0.00006 2.06378 A1 1.95020 -0.00000 0.00000 -0.00006 -0.00006 1.95013 A2 1.87760 -0.00036 0.00000 0.00340 0.00340 1.88100 A3 1.86119 0.00037 0.00000 -0.00335 -0.00335 1.85784 A4 1.95339 -0.00014 0.00000 0.00171 0.00171 1.95510 A5 1.94718 0.00013 0.00000 -0.00182 -0.00182 1.94536 A6 1.86934 0.00001 0.00000 0.00006 0.00006 1.86940 A7 1.95020 -0.00000 0.00000 -0.00006 -0.00006 1.95013 A8 1.95339 -0.00014 0.00000 0.00171 0.00171 1.95510 A9 1.94718 0.00013 0.00000 -0.00182 -0.00182 1.94536 A10 1.87760 -0.00036 0.00000 0.00340 0.00340 1.88100 A11 1.86119 0.00037 0.00000 -0.00335 -0.00335 1.85784 A12 1.86933 0.00001 0.00000 0.00006 0.00006 1.86939 D1 0.18325 0.00114 0.00000 0.00000 0.00000 0.18326 D2 2.29031 0.00058 0.00000 0.00554 0.00554 2.29585 D3 -1.89853 0.00058 0.00000 0.00553 0.00553 -1.89300 D4 2.29031 0.00058 0.00000 0.00554 0.00554 2.29586 D5 -1.88581 0.00001 0.00000 0.01108 0.01108 -1.87473 D6 0.20853 0.00001 0.00000 0.01107 0.01107 0.21960 D7 -1.89853 0.00058 0.00000 0.00553 0.00553 -1.89300 D8 0.20853 0.00001 0.00000 0.01107 0.01107 0.21960 D9 2.30287 0.00002 0.00000 0.01106 0.01106 2.31393 Item Value Threshold Converged? Maximum Force 0.000123 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.008317 0.001800 NO RMS Displacement 0.003590 0.001200 NO Predicted change in Energy=-3.732259D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000266 -0.099289 0.004836 2 6 0 0.000335 -0.004271 1.092277 3 6 0 1.431684 0.004271 1.664436 4 1 0 2.181332 0.099290 0.876683 5 1 0 -0.597571 -0.821849 1.498098 6 1 0 -0.527168 0.924093 1.321567 7 1 0 1.585098 0.821848 2.370584 8 1 0 1.655785 -0.924090 2.194170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091584 0.000000 3 C 2.194072 1.541492 0.000000 4 H 2.357244 2.194073 1.091584 0.000000 5 H 1.763329 1.091152 2.197275 2.992817 0.000000 6 H 1.749079 1.092105 2.191057 2.866042 1.756254 7 H 2.992816 2.197275 1.091152 1.763328 2.868277 8 H 2.866046 2.191061 1.092105 1.749079 2.360631 6 7 8 6 H 0.000000 7 H 2.360627 0.000000 8 H 2.990401 1.756251 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.2880333 19.6575485 19.6486360 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0574975327 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.68D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000073 -0.001269 0.000183 Rot= 1.000000 0.000106 0.000000 -0.000265 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8544680917 A.U. after 6 cycles NFock= 6 Conv=0.24D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000055869 -0.001881654 0.000164363 2 6 0.000054575 0.002869054 -0.000166993 3 6 0.000075545 -0.002869044 -0.000158502 4 1 -0.000072762 0.001881643 0.000157778 5 1 -0.000000985 0.000000440 0.000000233 6 1 -0.000000971 -0.000000147 0.000000802 7 1 0.000000425 -0.000000438 0.000000946 8 1 0.000000043 0.000000146 0.000001373 ------------------------------------------------------------------- Cartesian Forces: Max 0.002869054 RMS 0.000993020 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001494887 RMS 0.000439704 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 22 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.72D-06 DEPred=-3.73D-06 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 2.59D-02 DXNew= 5.0454D-01 7.7713D-02 Trust test= 9.98D-01 RLast= 2.59D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01089 0.05237 0.05295 0.05354 0.15988 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16739 Eigenvalues --- 0.28265 0.34629 0.34636 0.34636 0.34636 Eigenvalues --- 0.34637 0.356931000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.08910924D-02 Quartic linear search produced a step of -0.00052. Iteration 1 RMS(Cart)= 0.00000999 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06280 0.00000 -0.00000 0.00000 0.00000 2.06280 R2 2.91300 -0.00000 0.00000 -0.00001 -0.00001 2.91299 R3 2.06198 0.00000 0.00000 0.00000 0.00000 2.06198 R4 2.06378 0.00000 -0.00000 0.00000 0.00000 2.06378 R5 2.06280 0.00000 -0.00000 0.00000 0.00000 2.06280 R6 2.06198 0.00000 0.00000 0.00000 0.00000 2.06198 R7 2.06378 0.00000 -0.00000 0.00000 0.00000 2.06378 A1 1.95013 -0.00000 0.00000 0.00002 0.00002 1.95015 A2 1.88100 -0.00049 -0.00000 -0.00000 -0.00000 1.88100 A3 1.85784 0.00050 0.00000 -0.00000 0.00000 1.85784 A4 1.95510 -0.00027 -0.00000 -0.00000 -0.00000 1.95510 A5 1.94536 0.00027 0.00000 -0.00000 0.00000 1.94536 A6 1.86940 0.00000 -0.00000 -0.00001 -0.00001 1.86938 A7 1.95013 -0.00000 0.00000 0.00002 0.00002 1.95015 A8 1.95510 -0.00027 -0.00000 -0.00000 -0.00000 1.95510 A9 1.94536 0.00027 0.00000 -0.00000 0.00000 1.94536 A10 1.88100 -0.00049 -0.00000 -0.00000 -0.00000 1.88099 A11 1.85784 0.00050 0.00000 -0.00000 0.00000 1.85784 A12 1.86939 0.00000 -0.00000 -0.00001 -0.00001 1.86937 D1 0.18326 0.00149 -0.00000 0.00000 0.00000 0.18326 D2 2.29585 0.00067 -0.00000 0.00001 0.00001 2.29586 D3 -1.89300 0.00068 -0.00000 -0.00001 -0.00001 -1.89301 D4 2.29586 0.00067 -0.00000 0.00001 0.00001 2.29586 D5 -1.87473 -0.00015 -0.00001 0.00002 0.00001 -1.87472 D6 0.21960 -0.00014 -0.00001 0.00000 -0.00001 0.21959 D7 -1.89300 0.00068 -0.00000 -0.00001 -0.00001 -1.89301 D8 0.21960 -0.00014 -0.00001 0.00000 -0.00001 0.21960 D9 2.31393 -0.00014 -0.00001 -0.00002 -0.00003 2.31391 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000029 0.001800 YES RMS Displacement 0.000010 0.001200 YES Predicted change in Energy=-4.392744D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0916 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5415 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0912 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0921 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0916 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0912 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0921 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.7344 -DE/DX = 0.0 ! ! A2 A(1,2,5) 107.7733 -DE/DX = -0.0005 ! ! A3 A(1,2,6) 106.4465 -DE/DX = 0.0005 ! ! A4 A(3,2,5) 112.0188 -DE/DX = -0.0003 ! ! A5 A(3,2,6) 111.4607 -DE/DX = 0.0003 ! ! A6 A(5,2,6) 107.1084 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.7344 -DE/DX = 0.0 ! ! A8 A(2,3,7) 112.0189 -DE/DX = -0.0003 ! ! A9 A(2,3,8) 111.461 -DE/DX = 0.0003 ! ! A10 A(4,3,7) 107.7732 -DE/DX = -0.0005 ! ! A11 A(4,3,8) 106.4465 -DE/DX = 0.0005 ! ! A12 A(7,3,8) 107.1081 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 10.4998 -DE/DX = 0.0015 ! ! D2 D(1,2,3,7) 131.5428 -DE/DX = 0.0007 ! ! D3 D(1,2,3,8) -108.4609 -DE/DX = 0.0007 ! ! D4 D(5,2,3,4) 131.5428 -DE/DX = 0.0007 ! ! D5 D(5,2,3,7) -107.4142 -DE/DX = -0.0001 ! ! D6 D(5,2,3,8) 12.5821 -DE/DX = -0.0001 ! ! D7 D(6,2,3,4) -108.4606 -DE/DX = 0.0007 ! ! D8 D(6,2,3,7) 12.5823 -DE/DX = -0.0001 ! ! D9 D(6,2,3,8) 132.5786 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00067944 RMS(Int)= 0.00126417 Iteration 2 RMS(Cart)= 0.00000157 RMS(Int)= 0.00126417 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126417 Iteration 1 RMS(Cart)= 0.00039891 RMS(Int)= 0.00074215 Iteration 2 RMS(Cart)= 0.00023426 RMS(Int)= 0.00082723 Iteration 3 RMS(Cart)= 0.00013756 RMS(Int)= 0.00094188 Iteration 4 RMS(Cart)= 0.00008078 RMS(Int)= 0.00102428 Iteration 5 RMS(Cart)= 0.00004744 RMS(Int)= 0.00107660 Iteration 6 RMS(Cart)= 0.00002785 RMS(Int)= 0.00110848 Iteration 7 RMS(Cart)= 0.00001636 RMS(Int)= 0.00112756 Iteration 8 RMS(Cart)= 0.00000960 RMS(Int)= 0.00113888 Iteration 9 RMS(Cart)= 0.00000564 RMS(Int)= 0.00114557 Iteration 10 RMS(Cart)= 0.00000331 RMS(Int)= 0.00114951 Iteration 11 RMS(Cart)= 0.00000194 RMS(Int)= 0.00115182 Iteration 12 RMS(Cart)= 0.00000114 RMS(Int)= 0.00115319 Iteration 13 RMS(Cart)= 0.00000067 RMS(Int)= 0.00115399 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000042 -0.101873 0.005036 2 6 0 0.000385 -0.003077 1.092141 3 6 0 1.431742 0.003077 1.664302 4 1 0 2.181357 0.101874 0.876982 5 1 0 -0.597238 -0.820790 1.498107 6 1 0 -0.527308 0.925161 1.321503 7 1 0 1.584851 0.820789 2.370361 8 1 0 1.655930 -0.925158 2.194220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091585 0.000000 3 C 2.194070 1.541489 0.000000 4 H 2.357952 2.194071 1.091585 0.000000 5 H 1.761490 1.091153 2.196163 2.992941 0.000000 6 H 1.750995 1.092105 2.192174 2.865706 1.756252 7 H 2.992940 2.196164 1.091153 1.761488 2.866551 8 H 2.865710 2.192178 1.092105 1.750996 2.360558 6 7 8 6 H 0.000000 7 H 2.360553 0.000000 8 H 2.991963 1.756248 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.2871638 19.6565189 19.6497701 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0574611648 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.69D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000057 0.001106 -0.000142 Rot= 1.000000 -0.000092 0.000000 0.000231 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8544966139 A.U. after 5 cycles NFock= 5 Conv=0.62D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000050205 -0.001570646 0.000138470 2 6 0.000050862 0.002178211 -0.000127121 3 6 0.000050752 -0.002178195 -0.000127064 4 1 -0.000059023 0.001570630 0.000135111 5 1 -0.000111350 0.000046075 0.000136540 6 1 0.000124774 0.000010062 -0.000142555 7 1 -0.000013571 -0.000046074 0.000175781 8 1 0.000007763 -0.000010063 -0.000189163 ------------------------------------------------------------------- Cartesian Forces: Max 0.002178211 RMS 0.000781082 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001204291 RMS 0.000360280 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 23 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01089 0.05254 0.05296 0.05338 0.15991 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16739 Eigenvalues --- 0.28265 0.34629 0.34636 0.34636 0.34636 Eigenvalues --- 0.34637 0.356931000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.42517041D-06 EMin= 1.08908917D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00357926 RMS(Int)= 0.00001028 Iteration 2 RMS(Cart)= 0.00000998 RMS(Int)= 0.00000231 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000231 Iteration 1 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06280 0.00000 0.00000 0.00001 0.00001 2.06281 R2 2.91299 -0.00002 0.00000 -0.00022 -0.00022 2.91277 R3 2.06198 0.00008 0.00000 -0.00002 -0.00002 2.06196 R4 2.06378 -0.00008 0.00000 0.00006 0.00006 2.06384 R5 2.06280 0.00000 0.00000 0.00001 0.00001 2.06281 R6 2.06198 0.00008 0.00000 -0.00002 -0.00002 2.06196 R7 2.06378 -0.00008 0.00000 0.00006 0.00006 2.06384 A1 1.95013 -0.00000 0.00000 -0.00006 -0.00007 1.95007 A2 1.87814 -0.00038 0.00000 0.00339 0.00339 1.88153 A3 1.86077 0.00039 0.00000 -0.00334 -0.00334 1.85743 A4 1.95354 -0.00015 0.00000 0.00170 0.00170 1.95524 A5 1.94692 0.00014 0.00000 -0.00182 -0.00182 1.94510 A6 1.86939 0.00001 0.00000 0.00006 0.00006 1.86945 A7 1.95013 -0.00000 0.00000 -0.00006 -0.00007 1.95007 A8 1.95354 -0.00015 0.00000 0.00170 0.00170 1.95524 A9 1.94693 0.00014 0.00000 -0.00182 -0.00182 1.94511 A10 1.87814 -0.00038 0.00000 0.00339 0.00339 1.88153 A11 1.86078 0.00039 0.00000 -0.00334 -0.00334 1.85743 A12 1.86938 0.00001 0.00000 0.00006 0.00006 1.86944 D1 0.19198 0.00120 0.00000 0.00000 0.00000 0.19198 D2 2.29979 0.00060 0.00000 0.00552 0.00553 2.30532 D3 -1.88906 0.00061 0.00000 0.00552 0.00551 -1.88354 D4 2.29979 0.00060 0.00000 0.00552 0.00553 2.30532 D5 -1.87558 0.00000 0.00000 0.01105 0.01105 -1.86453 D6 0.21875 0.00001 0.00000 0.01104 0.01104 0.22979 D7 -1.88905 0.00061 0.00000 0.00551 0.00551 -1.88354 D8 0.21876 0.00001 0.00000 0.01104 0.01104 0.22980 D9 2.31309 0.00001 0.00000 0.01103 0.01103 2.32412 Item Value Threshold Converged? Maximum Force 0.000123 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.008304 0.001800 NO RMS Displacement 0.003580 0.001200 NO Predicted change in Energy=-3.720203D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000264 -0.103957 0.005300 2 6 0 0.000373 -0.004442 1.092347 3 6 0 1.431608 0.004442 1.664460 4 1 0 2.181014 0.103958 0.877020 5 1 0 -0.599036 -0.818994 1.501994 6 1 0 -0.525364 0.926022 1.317288 7 1 0 1.583474 0.818993 2.374417 8 1 0 1.657428 -0.926019 2.189826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091592 0.000000 3 C 2.193925 1.541372 0.000000 4 H 2.357709 2.193926 1.091592 0.000000 5 H 1.763669 1.091145 2.197262 2.995181 0.000000 6 H 1.748843 1.092136 2.190794 2.862534 1.756309 7 H 2.995181 2.197262 1.091145 1.763668 2.864870 8 H 2.862539 2.190798 1.092136 1.748843 2.361398 6 7 8 6 H 0.000000 7 H 2.361393 0.000000 8 H 2.992651 1.756306 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.2828541 19.6607433 19.6510346 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0588710367 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.69D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000076 -0.001265 0.000191 Rot= 1.000000 0.000106 0.000000 -0.000264 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8545003263 A.U. after 6 cycles NFock= 6 Conv=0.24D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000060928 -0.001957298 0.000179139 2 6 0.000059220 0.002984299 -0.000181946 3 6 0.000082488 -0.002984291 -0.000172540 4 1 -0.000079285 0.001957292 0.000171963 5 1 -0.000001001 0.000000459 0.000000215 6 1 -0.000001006 -0.000000176 0.000000821 7 1 0.000000452 -0.000000459 0.000000943 8 1 0.000000061 0.000000174 0.000001405 ------------------------------------------------------------------- Cartesian Forces: Max 0.002984299 RMS 0.001033177 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001555614 RMS 0.000457575 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 23 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.71D-06 DEPred=-3.72D-06 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 2.58D-02 DXNew= 5.0454D-01 7.7484D-02 Trust test= 9.98D-01 RLast= 2.58D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01092 0.05235 0.05296 0.05357 0.15988 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16739 Eigenvalues --- 0.28264 0.34629 0.34636 0.34636 0.34636 Eigenvalues --- 0.34637 0.356931000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.09193304D-02 Quartic linear search produced a step of -0.00057. Iteration 1 RMS(Cart)= 0.00001040 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06281 0.00000 -0.00000 0.00000 0.00000 2.06281 R2 2.91277 -0.00000 0.00000 -0.00001 -0.00001 2.91276 R3 2.06196 0.00000 0.00000 0.00000 0.00000 2.06197 R4 2.06384 0.00000 -0.00000 0.00000 0.00000 2.06384 R5 2.06281 0.00000 -0.00000 0.00000 0.00000 2.06281 R6 2.06196 0.00000 0.00000 0.00000 0.00000 2.06197 R7 2.06384 0.00000 -0.00000 0.00000 0.00000 2.06384 A1 1.95007 -0.00000 0.00000 0.00002 0.00002 1.95009 A2 1.88153 -0.00051 -0.00000 -0.00000 -0.00000 1.88152 A3 1.85743 0.00052 0.00000 -0.00000 0.00000 1.85743 A4 1.95524 -0.00028 -0.00000 -0.00000 -0.00000 1.95524 A5 1.94510 0.00028 0.00000 -0.00000 0.00000 1.94511 A6 1.86945 0.00000 -0.00000 -0.00002 -0.00002 1.86944 A7 1.95007 -0.00000 0.00000 0.00002 0.00002 1.95009 A8 1.95524 -0.00028 -0.00000 -0.00000 -0.00000 1.95524 A9 1.94511 0.00028 0.00000 -0.00000 0.00000 1.94511 A10 1.88153 -0.00051 -0.00000 -0.00000 -0.00000 1.88152 A11 1.85743 0.00052 0.00000 -0.00000 0.00000 1.85743 A12 1.86944 0.00000 -0.00000 -0.00002 -0.00002 1.86943 D1 0.19198 0.00156 -0.00000 0.00000 0.00000 0.19198 D2 2.30532 0.00070 -0.00000 0.00001 0.00001 2.30533 D3 -1.88354 0.00071 -0.00000 -0.00001 -0.00001 -1.88356 D4 2.30532 0.00070 -0.00000 0.00001 0.00001 2.30533 D5 -1.86453 -0.00015 -0.00001 0.00002 0.00001 -1.86452 D6 0.22979 -0.00015 -0.00001 0.00000 -0.00001 0.22979 D7 -1.88354 0.00071 -0.00000 -0.00001 -0.00001 -1.88355 D8 0.22980 -0.00015 -0.00001 0.00000 -0.00001 0.22979 D9 2.32412 -0.00015 -0.00001 -0.00002 -0.00003 2.32409 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000030 0.001800 YES RMS Displacement 0.000010 0.001200 YES Predicted change in Energy=-4.570744D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0916 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5414 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0911 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0921 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0916 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0911 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0921 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.7306 -DE/DX = 0.0 ! ! A2 A(1,2,5) 107.8036 -DE/DX = -0.0005 ! ! A3 A(1,2,6) 106.4231 -DE/DX = 0.0005 ! ! A4 A(3,2,5) 112.0269 -DE/DX = -0.0003 ! ! A5 A(3,2,6) 111.4463 -DE/DX = 0.0003 ! ! A6 A(5,2,6) 107.1117 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.7307 -DE/DX = 0.0 ! ! A8 A(2,3,7) 112.0269 -DE/DX = -0.0003 ! ! A9 A(2,3,8) 111.4466 -DE/DX = 0.0003 ! ! A10 A(4,3,7) 107.8035 -DE/DX = -0.0005 ! ! A11 A(4,3,8) 106.4231 -DE/DX = 0.0005 ! ! A12 A(7,3,8) 107.1113 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 10.9998 -DE/DX = 0.0016 ! ! D2 D(1,2,3,7) 132.085 -DE/DX = 0.0007 ! ! D3 D(1,2,3,8) -107.9191 -DE/DX = 0.0007 ! ! D4 D(5,2,3,4) 132.085 -DE/DX = 0.0007 ! ! D5 D(5,2,3,7) -106.8298 -DE/DX = -0.0002 ! ! D6 D(5,2,3,8) 13.1661 -DE/DX = -0.0001 ! ! D7 D(6,2,3,4) -107.9188 -DE/DX = 0.0007 ! ! D8 D(6,2,3,7) 13.1664 -DE/DX = -0.0001 ! ! D9 D(6,2,3,8) 133.1623 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00067962 RMS(Int)= 0.00126418 Iteration 2 RMS(Cart)= 0.00000157 RMS(Int)= 0.00126418 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126418 Iteration 1 RMS(Cart)= 0.00039903 RMS(Int)= 0.00074218 Iteration 2 RMS(Cart)= 0.00023433 RMS(Int)= 0.00082726 Iteration 3 RMS(Cart)= 0.00013761 RMS(Int)= 0.00094192 Iteration 4 RMS(Cart)= 0.00008081 RMS(Int)= 0.00102433 Iteration 5 RMS(Cart)= 0.00004745 RMS(Int)= 0.00107666 Iteration 6 RMS(Cart)= 0.00002787 RMS(Int)= 0.00110854 Iteration 7 RMS(Cart)= 0.00001636 RMS(Int)= 0.00112762 Iteration 8 RMS(Cart)= 0.00000961 RMS(Int)= 0.00113894 Iteration 9 RMS(Cart)= 0.00000564 RMS(Int)= 0.00114563 Iteration 10 RMS(Cart)= 0.00000331 RMS(Int)= 0.00114957 Iteration 11 RMS(Cart)= 0.00000195 RMS(Int)= 0.00115189 Iteration 12 RMS(Cart)= 0.00000114 RMS(Int)= 0.00115325 Iteration 13 RMS(Cart)= 0.00000067 RMS(Int)= 0.00115406 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000029 -0.106541 0.005509 2 6 0 0.000425 -0.003249 1.092204 3 6 0 1.431669 0.003248 1.664320 4 1 0 2.181040 0.106541 0.877333 5 1 0 -0.598698 -0.817935 1.502002 6 1 0 -0.525501 0.927090 1.317222 7 1 0 1.583224 0.817934 2.374190 8 1 0 1.657573 -0.927087 2.189873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091593 0.000000 3 C 2.193923 1.541369 0.000000 4 H 2.358450 2.193924 1.091593 0.000000 5 H 1.761831 1.091145 2.196151 2.995298 0.000000 6 H 1.750761 1.092136 2.191911 2.862196 1.756307 7 H 2.995298 2.196151 1.091145 1.761830 2.863139 8 H 2.862200 2.191915 1.092136 1.750761 2.361321 6 7 8 6 H 0.000000 7 H 2.361316 0.000000 8 H 2.994211 1.756303 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.2819502 19.6596607 19.6522170 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0588307603 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.69D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000060 0.001106 -0.000149 Rot= 1.000000 -0.000092 0.000000 0.000231 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8545301312 A.U. after 5 cycles NFock= 5 Conv=0.64D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000055002 -0.001646185 0.000152012 2 6 0.000055412 0.002293537 -0.000140230 3 6 0.000056494 -0.002293521 -0.000139700 4 1 -0.000064885 0.001646172 0.000148222 5 1 -0.000111009 0.000046795 0.000136241 6 1 0.000125051 0.000009123 -0.000142531 7 1 -0.000013611 -0.000046796 0.000175329 8 1 0.000007549 -0.000009125 -0.000189343 ------------------------------------------------------------------- Cartesian Forces: Max 0.002293537 RMS 0.000820983 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001264854 RMS 0.000377816 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 24 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01092 0.05252 0.05296 0.05341 0.15990 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16739 Eigenvalues --- 0.28264 0.34629 0.34636 0.34636 0.34636 Eigenvalues --- 0.34637 0.356931000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.39961813D-06 EMin= 1.09191210D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00356876 RMS(Int)= 0.00001022 Iteration 2 RMS(Cart)= 0.00000992 RMS(Int)= 0.00000230 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000230 Iteration 1 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06281 0.00000 0.00000 0.00001 0.00001 2.06283 R2 2.91276 -0.00002 0.00000 -0.00023 -0.00023 2.91254 R3 2.06197 0.00008 0.00000 -0.00001 -0.00001 2.06195 R4 2.06384 -0.00008 0.00000 0.00006 0.00006 2.06390 R5 2.06281 0.00000 0.00000 0.00001 0.00001 2.06283 R6 2.06197 0.00008 0.00000 -0.00001 -0.00001 2.06195 R7 2.06384 -0.00008 0.00000 0.00006 0.00006 2.06390 A1 1.95007 -0.00000 0.00000 -0.00006 -0.00007 1.95000 A2 1.87867 -0.00040 0.00000 0.00338 0.00338 1.88205 A3 1.86037 0.00041 0.00000 -0.00333 -0.00333 1.85704 A4 1.95368 -0.00016 0.00000 0.00170 0.00170 1.95537 A5 1.94667 0.00015 0.00000 -0.00181 -0.00182 1.94486 A6 1.86945 0.00001 0.00000 0.00006 0.00006 1.86951 A7 1.95007 -0.00000 0.00000 -0.00006 -0.00007 1.95000 A8 1.95368 -0.00016 0.00000 0.00170 0.00170 1.95537 A9 1.94668 0.00015 0.00000 -0.00181 -0.00182 1.94486 A10 1.87867 -0.00040 0.00000 0.00338 0.00338 1.88205 A11 1.86037 0.00041 0.00000 -0.00333 -0.00333 1.85704 A12 1.86944 0.00001 0.00000 0.00006 0.00006 1.86950 D1 0.20071 0.00126 0.00000 0.00000 0.00000 0.20071 D2 2.30925 0.00063 0.00000 0.00551 0.00551 2.31476 D3 -1.87960 0.00063 0.00000 0.00550 0.00550 -1.87410 D4 2.30926 0.00063 0.00000 0.00551 0.00551 2.31476 D5 -1.86538 -0.00000 0.00000 0.01101 0.01102 -1.85437 D6 0.22895 0.00000 0.00000 0.01100 0.01100 0.23995 D7 -1.87960 0.00063 0.00000 0.00550 0.00550 -1.87410 D8 0.22895 0.00000 0.00000 0.01100 0.01100 0.23996 D9 2.32328 0.00001 0.00000 0.01100 0.01099 2.33427 Item Value Threshold Converged? Maximum Force 0.000123 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.008291 0.001800 NO RMS Displacement 0.003569 0.001200 NO Predicted change in Energy=-3.707712D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000260 -0.108618 0.005785 2 6 0 0.000412 -0.004609 1.092418 3 6 0 1.431530 0.004608 1.664485 4 1 0 2.180682 0.108618 0.877373 5 1 0 -0.600490 -0.816125 1.505866 6 1 0 -0.523558 0.927926 1.313014 7 1 0 1.581858 0.816124 2.378225 8 1 0 1.659066 -0.927923 2.185485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091600 0.000000 3 C 2.193773 1.541247 0.000000 4 H 2.358198 2.193774 1.091600 0.000000 5 H 1.764005 1.091138 2.197241 2.997511 0.000000 6 H 1.748616 1.092167 2.190529 2.859015 1.756367 7 H 2.997511 2.197241 1.091138 1.764004 2.861449 8 H 2.859019 2.190533 1.092167 1.748616 2.362196 6 7 8 6 H 0.000000 7 H 2.362192 0.000000 8 H 2.994867 1.756363 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.2774788 19.6640536 19.6535254 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0602952063 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.69D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000079 -0.001261 0.000199 Rot= 1.000000 0.000105 0.000000 -0.000263 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8545338309 A.U. after 6 cycles NFock= 6 Conv=0.24D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000066156 -0.002031119 0.000194374 2 6 0.000064025 0.003096753 -0.000197360 3 6 0.000089634 -0.003096746 -0.000187022 4 1 -0.000086001 0.002031118 0.000186597 5 1 -0.000001016 0.000000478 0.000000197 6 1 -0.000001041 -0.000000204 0.000000840 7 1 0.000000478 -0.000000480 0.000000938 8 1 0.000000078 0.000000201 0.000001436 ------------------------------------------------------------------- Cartesian Forces: Max 0.003096753 RMS 0.001072401 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001614971 RMS 0.000475044 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 24 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.70D-06 DEPred=-3.71D-06 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 2.57D-02 DXNew= 5.0454D-01 7.7246D-02 Trust test= 9.98D-01 RLast= 2.57D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01095 0.05233 0.05297 0.05360 0.15987 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16739 Eigenvalues --- 0.28263 0.34629 0.34636 0.34636 0.34636 Eigenvalues --- 0.34637 0.356931000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.09486724D-02 Quartic linear search produced a step of -0.00063. Iteration 1 RMS(Cart)= 0.00001081 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06283 0.00000 -0.00000 0.00000 0.00000 2.06283 R2 2.91254 -0.00000 0.00000 -0.00001 -0.00001 2.91253 R3 2.06195 0.00000 0.00000 0.00000 0.00000 2.06195 R4 2.06390 0.00000 -0.00000 0.00000 0.00000 2.06390 R5 2.06283 0.00000 -0.00000 0.00000 0.00000 2.06283 R6 2.06195 0.00000 0.00000 0.00000 0.00000 2.06195 R7 2.06390 0.00000 -0.00000 0.00000 0.00000 2.06390 A1 1.95000 -0.00000 0.00000 0.00002 0.00002 1.95002 A2 1.88205 -0.00053 -0.00000 -0.00000 -0.00000 1.88204 A3 1.85704 0.00054 0.00000 -0.00000 0.00000 1.85704 A4 1.95537 -0.00029 -0.00000 -0.00000 -0.00000 1.95537 A5 1.94486 0.00029 0.00000 -0.00000 0.00000 1.94486 A6 1.86951 0.00000 -0.00000 -0.00002 -0.00002 1.86949 A7 1.95000 -0.00000 0.00000 0.00002 0.00002 1.95002 A8 1.95537 -0.00029 -0.00000 -0.00000 -0.00000 1.95537 A9 1.94486 0.00029 0.00000 -0.00000 0.00000 1.94486 A10 1.88205 -0.00053 -0.00000 -0.00000 -0.00000 1.88204 A11 1.85704 0.00054 0.00000 -0.00000 0.00000 1.85704 A12 1.86950 0.00000 -0.00000 -0.00002 -0.00002 1.86949 D1 0.20071 0.00161 -0.00000 0.00000 0.00000 0.20071 D2 2.31476 0.00073 -0.00000 0.00001 0.00001 2.31477 D3 -1.87410 0.00073 -0.00000 -0.00001 -0.00001 -1.87412 D4 2.31476 0.00073 -0.00000 0.00001 0.00001 2.31477 D5 -1.85437 -0.00016 -0.00001 0.00002 0.00001 -1.85435 D6 0.23995 -0.00016 -0.00001 0.00000 -0.00001 0.23994 D7 -1.87410 0.00073 -0.00000 -0.00001 -0.00001 -1.87411 D8 0.23996 -0.00016 -0.00001 0.00000 -0.00001 0.23995 D9 2.33427 -0.00015 -0.00001 -0.00002 -0.00003 2.33424 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000032 0.001800 YES RMS Displacement 0.000011 0.001200 YES Predicted change in Energy=-4.744838D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0916 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5412 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0911 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0922 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0916 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0911 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0922 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.7268 -DE/DX = 0.0 ! ! A2 A(1,2,5) 107.8334 -DE/DX = -0.0005 ! ! A3 A(1,2,6) 106.4005 -DE/DX = 0.0005 ! ! A4 A(3,2,5) 112.0346 -DE/DX = -0.0003 ! ! A5 A(3,2,6) 111.432 -DE/DX = 0.0003 ! ! A6 A(5,2,6) 107.115 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.7269 -DE/DX = 0.0 ! ! A8 A(2,3,7) 112.0346 -DE/DX = -0.0003 ! ! A9 A(2,3,8) 111.4324 -DE/DX = 0.0003 ! ! A10 A(4,3,7) 107.8333 -DE/DX = -0.0005 ! ! A11 A(4,3,8) 106.4004 -DE/DX = 0.0005 ! ! A12 A(7,3,8) 107.1146 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 11.4998 -DE/DX = 0.0016 ! ! D2 D(1,2,3,7) 132.6262 -DE/DX = 0.0007 ! ! D3 D(1,2,3,8) -107.3782 -DE/DX = 0.0007 ! ! D4 D(5,2,3,4) 132.6262 -DE/DX = 0.0007 ! ! D5 D(5,2,3,7) -106.2474 -DE/DX = -0.0002 ! ! D6 D(5,2,3,8) 13.7482 -DE/DX = -0.0002 ! ! D7 D(6,2,3,4) -107.378 -DE/DX = 0.0007 ! ! D8 D(6,2,3,7) 13.7484 -DE/DX = -0.0002 ! ! D9 D(6,2,3,8) 133.744 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00067981 RMS(Int)= 0.00126420 Iteration 2 RMS(Cart)= 0.00000157 RMS(Int)= 0.00126420 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126420 Iteration 1 RMS(Cart)= 0.00039915 RMS(Int)= 0.00074222 Iteration 2 RMS(Cart)= 0.00023441 RMS(Int)= 0.00082729 Iteration 3 RMS(Cart)= 0.00013766 RMS(Int)= 0.00094196 Iteration 4 RMS(Cart)= 0.00008084 RMS(Int)= 0.00102437 Iteration 5 RMS(Cart)= 0.00004748 RMS(Int)= 0.00107671 Iteration 6 RMS(Cart)= 0.00002788 RMS(Int)= 0.00110860 Iteration 7 RMS(Cart)= 0.00001637 RMS(Int)= 0.00112769 Iteration 8 RMS(Cart)= 0.00000961 RMS(Int)= 0.00113901 Iteration 9 RMS(Cart)= 0.00000565 RMS(Int)= 0.00114570 Iteration 10 RMS(Cart)= 0.00000332 RMS(Int)= 0.00114964 Iteration 11 RMS(Cart)= 0.00000195 RMS(Int)= 0.00115196 Iteration 12 RMS(Cart)= 0.00000114 RMS(Int)= 0.00115333 Iteration 13 RMS(Cart)= 0.00000067 RMS(Int)= 0.00115413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000016 -0.111200 0.006002 2 6 0 0.000467 -0.003416 1.092269 3 6 0 1.431594 0.003415 1.664339 4 1 0 2.180710 0.111200 0.877700 5 1 0 -0.600146 -0.815067 1.505873 6 1 0 -0.523692 0.928994 1.312947 7 1 0 1.581604 0.815066 2.377993 8 1 0 1.659209 -0.928991 2.185529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091601 0.000000 3 C 2.193771 1.541244 0.000000 4 H 2.358971 2.193772 1.091601 0.000000 5 H 1.762168 1.091138 2.196131 2.997621 0.000000 6 H 1.750536 1.092167 2.191647 2.858674 1.756364 7 H 2.997620 2.196131 1.091138 1.762167 2.859713 8 H 2.858678 2.191651 1.092167 1.750536 2.362117 6 7 8 6 H 0.000000 7 H 2.362112 0.000000 8 H 2.996426 1.756360 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.2765413 19.6629180 19.6547561 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0602510607 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.69D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000062 0.001106 -0.000155 Rot= 1.000000 -0.000092 0.000000 0.000231 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8545648896 A.U. after 5 cycles NFock= 5 Conv=0.65D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000059968 -0.001719898 0.000166008 2 6 0.000060115 0.002406080 -0.000153807 3 6 0.000062448 -0.002406065 -0.000152781 4 1 -0.000070937 0.001719890 0.000161776 5 1 -0.000110669 0.000047507 0.000135939 6 1 0.000125323 0.000008182 -0.000142497 7 1 -0.000013646 -0.000047510 0.000174875 8 1 0.000007334 -0.000008186 -0.000189515 ------------------------------------------------------------------- Cartesian Forces: Max 0.002406080 RMS 0.000859977 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001324043 RMS 0.000394981 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 25 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01095 0.05250 0.05297 0.05344 0.15990 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16739 Eigenvalues --- 0.28263 0.34629 0.34636 0.34636 0.34636 Eigenvalues --- 0.34637 0.356931000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.37324951D-06 EMin= 1.09484538D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00355791 RMS(Int)= 0.00001016 Iteration 2 RMS(Cart)= 0.00000986 RMS(Int)= 0.00000228 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000228 Iteration 1 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06283 0.00000 0.00000 0.00001 0.00001 2.06284 R2 2.91253 -0.00002 0.00000 -0.00024 -0.00024 2.91229 R3 2.06195 0.00008 0.00000 -0.00001 -0.00001 2.06194 R4 2.06390 -0.00008 0.00000 0.00006 0.00006 2.06395 R5 2.06283 0.00000 0.00000 0.00001 0.00001 2.06284 R6 2.06195 0.00008 0.00000 -0.00001 -0.00001 2.06194 R7 2.06390 -0.00008 0.00000 0.00006 0.00006 2.06395 A1 1.95000 -0.00000 0.00000 -0.00007 -0.00007 1.94993 A2 1.87919 -0.00042 0.00000 0.00337 0.00337 1.88256 A3 1.85998 0.00044 0.00000 -0.00332 -0.00332 1.85666 A4 1.95381 -0.00017 0.00000 0.00169 0.00169 1.95550 A5 1.94642 0.00016 0.00000 -0.00181 -0.00181 1.94461 A6 1.86950 0.00001 0.00000 0.00006 0.00007 1.86957 A7 1.95000 -0.00000 0.00000 -0.00007 -0.00007 1.94993 A8 1.95381 -0.00017 0.00000 0.00169 0.00169 1.95550 A9 1.94643 0.00016 0.00000 -0.00181 -0.00181 1.94462 A10 1.87919 -0.00042 0.00000 0.00337 0.00337 1.88256 A11 1.85998 0.00044 0.00000 -0.00332 -0.00332 1.85666 A12 1.86950 0.00001 0.00000 0.00006 0.00007 1.86956 D1 0.20943 0.00132 0.00000 0.00000 0.00000 0.20944 D2 2.31870 0.00066 0.00000 0.00549 0.00549 2.32419 D3 -1.87016 0.00066 0.00000 0.00548 0.00548 -1.86468 D4 2.31870 0.00066 0.00000 0.00549 0.00549 2.32419 D5 -1.85522 -0.00001 0.00000 0.01098 0.01098 -1.84424 D6 0.23911 -0.00000 0.00000 0.01097 0.01097 0.25007 D7 -1.87016 0.00066 0.00000 0.00548 0.00548 -1.86468 D8 0.23911 -0.00000 0.00000 0.01097 0.01097 0.25008 D9 2.33343 -0.00000 0.00000 0.01096 0.01096 2.34439 Item Value Threshold Converged? Maximum Force 0.000123 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.008276 0.001800 NO RMS Displacement 0.003558 0.001200 NO Predicted change in Energy=-3.694806D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000255 -0.113270 0.006289 2 6 0 0.000453 -0.004771 1.092492 3 6 0 1.431450 0.004771 1.664510 4 1 0 2.180338 0.113270 0.877743 5 1 0 -0.601930 -0.813243 1.509715 6 1 0 -0.521751 0.929805 1.308748 7 1 0 1.580249 0.813242 2.382006 8 1 0 1.660698 -0.929802 2.181149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091609 0.000000 3 C 2.193615 1.541119 0.000000 4 H 2.358710 2.193616 1.091609 0.000000 5 H 1.764335 1.091132 2.197212 2.999806 0.000000 6 H 1.748398 1.092198 2.190262 2.855483 1.756426 7 H 2.999806 2.197213 1.091131 1.764335 2.858015 8 H 2.855488 2.190266 1.092198 1.748397 2.363027 6 7 8 6 H 0.000000 7 H 2.363022 0.000000 8 H 2.997049 1.756422 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.2719129 19.6674753 19.6561060 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0617684323 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.69D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000082 -0.001256 0.000207 Rot= 1.000000 0.000105 0.000000 -0.000262 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8545685762 A.U. after 6 cycles NFock= 6 Conv=0.25D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000071546 -0.002103060 0.000210041 2 6 0.000068983 0.003206329 -0.000213207 3 6 0.000096966 -0.003206324 -0.000201925 4 1 -0.000092899 0.002103064 0.000201654 5 1 -0.000001030 0.000000496 0.000000179 6 1 -0.000001075 -0.000000232 0.000000860 7 1 0.000000504 -0.000000500 0.000000934 8 1 0.000000096 0.000000227 0.000001465 ------------------------------------------------------------------- Cartesian Forces: Max 0.003206329 RMS 0.001110663 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001672914 RMS 0.000492098 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 25 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.69D-06 DEPred=-3.69D-06 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 2.57D-02 DXNew= 5.0454D-01 7.7000D-02 Trust test= 9.98D-01 RLast= 2.57D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01098 0.05232 0.05297 0.05363 0.15986 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16739 Eigenvalues --- 0.28262 0.34628 0.34636 0.34636 0.34636 Eigenvalues --- 0.34637 0.356931000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.09790882D-02 Quartic linear search produced a step of -0.00068. Iteration 1 RMS(Cart)= 0.00001120 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06284 0.00000 -0.00000 0.00000 0.00000 2.06284 R2 2.91229 -0.00000 0.00000 -0.00001 -0.00001 2.91229 R3 2.06194 0.00000 0.00000 0.00000 0.00000 2.06194 R4 2.06395 0.00000 -0.00000 0.00000 0.00000 2.06396 R5 2.06284 0.00000 -0.00000 0.00000 0.00000 2.06284 R6 2.06194 0.00000 0.00000 0.00000 0.00000 2.06194 R7 2.06395 0.00000 -0.00000 0.00000 0.00000 2.06396 A1 1.94993 -0.00000 0.00000 0.00002 0.00002 1.94995 A2 1.88256 -0.00055 -0.00000 -0.00000 -0.00000 1.88256 A3 1.85666 0.00056 0.00000 -0.00000 0.00000 1.85666 A4 1.95550 -0.00030 -0.00000 -0.00000 -0.00000 1.95550 A5 1.94461 0.00030 0.00000 -0.00000 0.00000 1.94461 A6 1.86957 0.00000 -0.00000 -0.00002 -0.00002 1.86955 A7 1.94993 -0.00000 0.00000 0.00002 0.00002 1.94995 A8 1.95550 -0.00030 -0.00000 -0.00000 -0.00000 1.95550 A9 1.94462 0.00030 0.00000 -0.00000 0.00000 1.94462 A10 1.88256 -0.00055 -0.00000 -0.00000 -0.00000 1.88255 A11 1.85666 0.00056 0.00000 -0.00000 0.00000 1.85666 A12 1.86956 0.00000 -0.00000 -0.00002 -0.00002 1.86955 D1 0.20944 0.00167 -0.00000 0.00000 0.00000 0.20944 D2 2.32419 0.00075 -0.00000 0.00001 0.00001 2.32420 D3 -1.86468 0.00076 -0.00000 -0.00001 -0.00001 -1.86469 D4 2.32419 0.00075 -0.00000 0.00001 0.00001 2.32420 D5 -1.84424 -0.00017 -0.00001 0.00002 0.00001 -1.84422 D6 0.25007 -0.00016 -0.00001 0.00000 -0.00001 0.25007 D7 -1.86468 0.00076 -0.00000 -0.00001 -0.00001 -1.86469 D8 0.25008 -0.00016 -0.00001 0.00000 -0.00001 0.25007 D9 2.34439 -0.00016 -0.00001 -0.00002 -0.00003 2.34436 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000033 0.001800 YES RMS Displacement 0.000011 0.001200 YES Predicted change in Energy=-4.914907D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0916 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5411 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0911 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0922 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0916 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0911 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0922 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.7228 -DE/DX = 0.0 ! ! A2 A(1,2,5) 107.8627 -DE/DX = -0.0005 ! ! A3 A(1,2,6) 106.3786 -DE/DX = 0.0006 ! ! A4 A(3,2,5) 112.0419 -DE/DX = -0.0003 ! ! A5 A(3,2,6) 111.4179 -DE/DX = 0.0003 ! ! A6 A(5,2,6) 107.1185 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.7228 -DE/DX = 0.0 ! ! A8 A(2,3,7) 112.0419 -DE/DX = -0.0003 ! ! A9 A(2,3,8) 111.4183 -DE/DX = 0.0003 ! ! A10 A(4,3,7) 107.8627 -DE/DX = -0.0005 ! ! A11 A(4,3,8) 106.3786 -DE/DX = 0.0006 ! ! A12 A(7,3,8) 107.1181 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 11.9998 -DE/DX = 0.0017 ! ! D2 D(1,2,3,7) 133.1664 -DE/DX = 0.0008 ! ! D3 D(1,2,3,8) -106.8383 -DE/DX = 0.0008 ! ! D4 D(5,2,3,4) 133.1664 -DE/DX = 0.0008 ! ! D5 D(5,2,3,7) -105.667 -DE/DX = -0.0002 ! ! D6 D(5,2,3,8) 14.3282 -DE/DX = -0.0002 ! ! D7 D(6,2,3,4) -106.8381 -DE/DX = 0.0008 ! ! D8 D(6,2,3,7) 14.3285 -DE/DX = -0.0002 ! ! D9 D(6,2,3,8) 134.3237 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00068000 RMS(Int)= 0.00126422 Iteration 2 RMS(Cart)= 0.00000157 RMS(Int)= 0.00126422 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126422 Iteration 1 RMS(Cart)= 0.00039928 RMS(Int)= 0.00074225 Iteration 2 RMS(Cart)= 0.00023449 RMS(Int)= 0.00082733 Iteration 3 RMS(Cart)= 0.00013771 RMS(Int)= 0.00094200 Iteration 4 RMS(Cart)= 0.00008088 RMS(Int)= 0.00102443 Iteration 5 RMS(Cart)= 0.00004750 RMS(Int)= 0.00107677 Iteration 6 RMS(Cart)= 0.00002789 RMS(Int)= 0.00110866 Iteration 7 RMS(Cart)= 0.00001638 RMS(Int)= 0.00112775 Iteration 8 RMS(Cart)= 0.00000962 RMS(Int)= 0.00113908 Iteration 9 RMS(Cart)= 0.00000565 RMS(Int)= 0.00114577 Iteration 10 RMS(Cart)= 0.00000332 RMS(Int)= 0.00114972 Iteration 11 RMS(Cart)= 0.00000195 RMS(Int)= 0.00115204 Iteration 12 RMS(Cart)= 0.00000114 RMS(Int)= 0.00115340 Iteration 13 RMS(Cart)= 0.00000067 RMS(Int)= 0.00115420 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.000000 -0.115851 0.006516 2 6 0 0.000510 -0.003578 1.092336 3 6 0 1.431516 0.003578 1.664358 4 1 0 2.180367 0.115851 0.878083 5 1 0 -0.601581 -0.812186 1.509721 6 1 0 -0.521882 0.930873 1.308679 7 1 0 1.579991 0.812185 2.381769 8 1 0 1.660840 -0.930870 2.181189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091609 0.000000 3 C 2.193613 1.541116 0.000000 4 H 2.359516 2.193614 1.091609 0.000000 5 H 1.762500 1.091132 2.196102 2.999908 0.000000 6 H 1.750320 1.092198 2.191380 2.855140 1.756423 7 H 2.999908 2.196103 1.091132 1.762499 2.856275 8 H 2.855144 2.191385 1.092198 1.750319 2.362944 6 7 8 6 H 0.000000 7 H 2.362939 0.000000 8 H 2.998606 1.756419 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.2709425 19.6662867 19.6573849 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0617204644 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.69D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000065 0.001105 -0.000161 Rot= 1.000000 -0.000092 0.000000 0.000231 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8546008590 A.U. after 5 cycles NFock= 5 Conv=0.67D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000065094 -0.001791731 0.000180431 2 6 0.000064962 0.002515753 -0.000167824 3 6 0.000068602 -0.002515738 -0.000166281 4 1 -0.000077168 0.001791727 0.000175749 5 1 -0.000110331 0.000048211 0.000135635 6 1 0.000125590 0.000007241 -0.000142454 7 1 -0.000013678 -0.000048216 0.000174420 8 1 0.000007116 -0.000007246 -0.000189677 ------------------------------------------------------------------- Cartesian Forces: Max 0.002515753 RMS 0.000898029 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001381813 RMS 0.000411756 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 26 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01098 0.05249 0.05297 0.05347 0.15989 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16739 Eigenvalues --- 0.28262 0.34628 0.34636 0.34636 0.34636 Eigenvalues --- 0.34637 0.356931000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.34610287D-06 EMin= 1.09788599D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00354674 RMS(Int)= 0.00001009 Iteration 2 RMS(Cart)= 0.00000980 RMS(Int)= 0.00000227 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000227 Iteration 1 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06284 0.00000 0.00000 0.00002 0.00002 2.06286 R2 2.91229 -0.00002 0.00000 -0.00025 -0.00025 2.91204 R3 2.06194 0.00008 0.00000 -0.00001 -0.00001 2.06193 R4 2.06396 -0.00008 0.00000 0.00006 0.00006 2.06401 R5 2.06284 0.00000 0.00000 0.00002 0.00002 2.06286 R6 2.06194 0.00008 0.00000 -0.00001 -0.00001 2.06193 R7 2.06396 -0.00008 0.00000 0.00006 0.00006 2.06401 A1 1.94993 -0.00000 0.00000 -0.00007 -0.00007 1.94986 A2 1.87970 -0.00044 0.00000 0.00336 0.00336 1.88306 A3 1.85960 0.00045 0.00000 -0.00330 -0.00331 1.85629 A4 1.95394 -0.00019 0.00000 0.00168 0.00168 1.95562 A5 1.94618 0.00017 0.00000 -0.00181 -0.00181 1.94437 A6 1.86956 0.00001 0.00000 0.00007 0.00007 1.86963 A7 1.94993 -0.00000 0.00000 -0.00007 -0.00007 1.94986 A8 1.95394 -0.00019 0.00000 0.00168 0.00168 1.95562 A9 1.94618 0.00017 0.00000 -0.00181 -0.00181 1.94437 A10 1.87970 -0.00044 0.00000 0.00336 0.00336 1.88306 A11 1.85960 0.00045 0.00000 -0.00330 -0.00331 1.85629 A12 1.86956 0.00001 0.00000 0.00007 0.00007 1.86963 D1 0.21816 0.00138 0.00000 0.00000 0.00000 0.21816 D2 2.32813 0.00068 0.00000 0.00547 0.00547 2.33360 D3 -1.86074 0.00069 0.00000 0.00546 0.00546 -1.85528 D4 2.32813 0.00068 0.00000 0.00547 0.00547 2.33360 D5 -1.84509 -0.00001 0.00000 0.01094 0.01095 -1.83414 D6 0.24923 -0.00001 0.00000 0.01093 0.01093 0.26016 D7 -1.86073 0.00069 0.00000 0.00546 0.00546 -1.85527 D8 0.24923 -0.00001 0.00000 0.01093 0.01093 0.26017 D9 2.34355 -0.00001 0.00000 0.01092 0.01092 2.35447 Item Value Threshold Converged? Maximum Force 0.000123 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.008261 0.001800 NO RMS Displacement 0.003547 0.001200 NO Predicted change in Energy=-3.681503D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000248 -0.117913 0.006813 2 6 0 0.000496 -0.004929 1.092568 3 6 0 1.431367 0.004928 1.664536 4 1 0 2.179982 0.117913 0.878128 5 1 0 -0.603358 -0.810348 1.513539 6 1 0 -0.519943 0.931659 1.304490 7 1 0 1.578647 0.810347 2.385761 8 1 0 1.662323 -0.931656 2.176818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091617 0.000000 3 C 2.193453 1.540986 0.000000 4 H 2.359246 2.193453 1.091617 0.000000 5 H 1.764661 1.091126 2.197176 3.002066 0.000000 6 H 1.748189 1.092228 2.189994 2.851940 1.756487 7 H 3.002066 2.197176 1.091126 1.764660 2.854570 8 H 2.851945 2.189998 1.092229 1.748188 2.363888 6 7 8 6 H 0.000000 7 H 2.363883 0.000000 8 H 2.999197 1.756483 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.2661619 19.6710043 19.6587739 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0632890750 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.69D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000086 -0.001252 0.000215 Rot= 1.000000 0.000105 0.000000 -0.000261 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8546045320 A.U. after 6 cycles NFock= 6 Conv=0.25D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000077090 -0.002173065 0.000226111 2 6 0.000074089 0.003312943 -0.000229457 3 6 0.000104470 -0.003312940 -0.000217221 4 1 -0.000099964 0.002173075 0.000217106 5 1 -0.000001042 0.000000513 0.000000162 6 1 -0.000001109 -0.000000260 0.000000879 7 1 0.000000530 -0.000000520 0.000000928 8 1 0.000000114 0.000000254 0.000001492 ------------------------------------------------------------------- Cartesian Forces: Max 0.003312943 RMS 0.001147934 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001729401 RMS 0.000508725 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 26 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.67D-06 DEPred=-3.68D-06 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 2.56D-02 DXNew= 5.0454D-01 7.6747D-02 Trust test= 9.98D-01 RLast= 2.56D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01101 0.05230 0.05298 0.05366 0.15986 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16739 Eigenvalues --- 0.28261 0.34628 0.34636 0.34636 0.34636 Eigenvalues --- 0.34637 0.356931000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.10105458D-02 Quartic linear search produced a step of -0.00073. Iteration 1 RMS(Cart)= 0.00001158 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06286 0.00000 -0.00000 0.00000 0.00000 2.06286 R2 2.91204 -0.00000 0.00000 -0.00001 -0.00001 2.91204 R3 2.06193 0.00000 0.00000 0.00000 0.00000 2.06193 R4 2.06401 0.00000 -0.00000 0.00000 0.00000 2.06401 R5 2.06286 0.00000 -0.00000 0.00000 0.00000 2.06286 R6 2.06193 0.00000 0.00000 0.00000 0.00000 2.06193 R7 2.06401 0.00000 -0.00000 0.00000 0.00000 2.06401 A1 1.94986 -0.00000 0.00000 0.00002 0.00002 1.94988 A2 1.88306 -0.00056 -0.00000 -0.00000 -0.00000 1.88306 A3 1.85629 0.00058 0.00000 -0.00000 0.00000 1.85629 A4 1.95562 -0.00031 -0.00000 -0.00000 -0.00000 1.95562 A5 1.94437 0.00031 0.00000 -0.00000 0.00000 1.94437 A6 1.86963 0.00000 -0.00000 -0.00002 -0.00002 1.86962 A7 1.94986 -0.00000 0.00000 0.00002 0.00002 1.94988 A8 1.95562 -0.00031 -0.00000 -0.00000 -0.00000 1.95562 A9 1.94437 0.00031 0.00000 -0.00000 0.00000 1.94437 A10 1.88306 -0.00056 -0.00000 -0.00000 -0.00000 1.88306 A11 1.85629 0.00058 0.00000 -0.00000 0.00000 1.85629 A12 1.86963 0.00000 -0.00000 -0.00002 -0.00002 1.86961 D1 0.21816 0.00173 -0.00000 0.00000 0.00000 0.21816 D2 2.33360 0.00078 -0.00000 0.00001 0.00001 2.33361 D3 -1.85528 0.00078 -0.00000 -0.00001 -0.00001 -1.85529 D4 2.33360 0.00078 -0.00000 0.00001 0.00001 2.33361 D5 -1.83414 -0.00017 -0.00001 0.00002 0.00001 -1.83413 D6 0.26016 -0.00017 -0.00001 0.00000 -0.00001 0.26015 D7 -1.85527 0.00078 -0.00000 -0.00001 -0.00001 -1.85529 D8 0.26017 -0.00017 -0.00001 0.00000 -0.00001 0.26016 D9 2.35447 -0.00016 -0.00001 -0.00002 -0.00003 2.35444 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000034 0.001800 YES RMS Displacement 0.000012 0.001200 YES Predicted change in Energy=-5.080832D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0916 -DE/DX = 0.0 ! ! R2 R(2,3) 1.541 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0911 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0922 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0916 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0911 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0922 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.7187 -DE/DX = 0.0 ! ! A2 A(1,2,5) 107.8915 -DE/DX = -0.0006 ! ! A3 A(1,2,6) 106.3575 -DE/DX = 0.0006 ! ! A4 A(3,2,5) 112.0488 -DE/DX = -0.0003 ! ! A5 A(3,2,6) 111.404 -DE/DX = 0.0003 ! ! A6 A(5,2,6) 107.122 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.7187 -DE/DX = 0.0 ! ! A8 A(2,3,7) 112.0488 -DE/DX = -0.0003 ! ! A9 A(2,3,8) 111.4043 -DE/DX = 0.0003 ! ! A10 A(4,3,7) 107.8915 -DE/DX = -0.0006 ! ! A11 A(4,3,8) 106.3575 -DE/DX = 0.0006 ! ! A12 A(7,3,8) 107.1217 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 12.4998 -DE/DX = 0.0017 ! ! D2 D(1,2,3,7) 133.7056 -DE/DX = 0.0008 ! ! D3 D(1,2,3,8) -106.2995 -DE/DX = 0.0008 ! ! D4 D(5,2,3,4) 133.7055 -DE/DX = 0.0008 ! ! D5 D(5,2,3,7) -105.0887 -DE/DX = -0.0002 ! ! D6 D(5,2,3,8) 14.9062 -DE/DX = -0.0002 ! ! D7 D(6,2,3,4) -106.2993 -DE/DX = 0.0008 ! ! D8 D(6,2,3,7) 14.9064 -DE/DX = -0.0002 ! ! D9 D(6,2,3,8) 134.9013 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00068020 RMS(Int)= 0.00126424 Iteration 2 RMS(Cart)= 0.00000157 RMS(Int)= 0.00126424 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126424 Iteration 1 RMS(Cart)= 0.00039941 RMS(Int)= 0.00074228 Iteration 2 RMS(Cart)= 0.00023458 RMS(Int)= 0.00082736 Iteration 3 RMS(Cart)= 0.00013777 RMS(Int)= 0.00094205 Iteration 4 RMS(Cart)= 0.00008091 RMS(Int)= 0.00102448 Iteration 5 RMS(Cart)= 0.00004752 RMS(Int)= 0.00107683 Iteration 6 RMS(Cart)= 0.00002791 RMS(Int)= 0.00110873 Iteration 7 RMS(Cart)= 0.00001639 RMS(Int)= 0.00112782 Iteration 8 RMS(Cart)= 0.00000963 RMS(Int)= 0.00113915 Iteration 9 RMS(Cart)= 0.00000565 RMS(Int)= 0.00114585 Iteration 10 RMS(Cart)= 0.00000332 RMS(Int)= 0.00114979 Iteration 11 RMS(Cart)= 0.00000195 RMS(Int)= 0.00115211 Iteration 12 RMS(Cart)= 0.00000114 RMS(Int)= 0.00115348 Iteration 13 RMS(Cart)= 0.00000067 RMS(Int)= 0.00115428 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.000018 -0.120494 0.007050 2 6 0 0.000555 -0.003737 1.092406 3 6 0 1.431436 0.003736 1.664377 4 1 0 2.180011 0.120494 0.878482 5 1 0 -0.603003 -0.809292 1.513544 6 1 0 -0.520071 0.932726 1.304418 7 1 0 1.578386 0.809290 2.385520 8 1 0 1.662465 -0.932724 2.176854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091618 0.000000 3 C 2.193451 1.540983 0.000000 4 H 2.360084 2.193451 1.091618 0.000000 5 H 1.762826 1.091127 2.196066 3.002162 0.000000 6 H 1.750112 1.092229 2.191112 2.851594 1.756485 7 H 3.002162 2.196066 1.091127 1.762826 2.852825 8 H 2.851599 2.191117 1.092229 1.750112 2.363803 6 7 8 6 H 0.000000 7 H 2.363798 0.000000 8 H 3.000753 1.756480 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.2651596 19.6697627 19.6601010 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0632373354 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.69D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000067 0.001105 -0.000168 Rot= 1.000000 -0.000092 0.000000 0.000231 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8546380082 A.U. after 5 cycles NFock= 5 Conv=0.68D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000070371 -0.001861627 0.000195250 2 6 0.000069947 0.002622471 -0.000182251 3 6 0.000074938 -0.002622459 -0.000180173 4 1 -0.000083562 0.001861630 0.000190112 5 1 -0.000109995 0.000048908 0.000135330 6 1 0.000125852 0.000006299 -0.000142402 7 1 -0.000013706 -0.000048916 0.000173965 8 1 0.000006897 -0.000006306 -0.000189830 ------------------------------------------------------------------- Cartesian Forces: Max 0.002622471 RMS 0.000935109 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001438124 RMS 0.000428125 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 27 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01101 0.05247 0.05298 0.05349 0.15988 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16739 Eigenvalues --- 0.28261 0.34628 0.34636 0.34636 0.34636 Eigenvalues --- 0.34637 0.356931000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.31821753D-06 EMin= 1.10103071D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00353525 RMS(Int)= 0.00001002 Iteration 2 RMS(Cart)= 0.00000974 RMS(Int)= 0.00000225 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000225 Iteration 1 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06286 0.00000 0.00000 0.00002 0.00002 2.06287 R2 2.91204 -0.00002 0.00000 -0.00025 -0.00025 2.91178 R3 2.06193 0.00008 0.00000 -0.00001 -0.00001 2.06192 R4 2.06401 -0.00008 0.00000 0.00006 0.00006 2.06407 R5 2.06286 0.00000 0.00000 0.00002 0.00002 2.06287 R6 2.06193 0.00008 0.00000 -0.00001 -0.00001 2.06192 R7 2.06401 -0.00008 0.00000 0.00006 0.00006 2.06407 A1 1.94986 -0.00000 0.00000 -0.00007 -0.00008 1.94978 A2 1.88021 -0.00046 0.00000 0.00335 0.00335 1.88355 A3 1.85923 0.00047 0.00000 -0.00329 -0.00329 1.85593 A4 1.95406 -0.00020 0.00000 0.00168 0.00167 1.95573 A5 1.94593 0.00018 0.00000 -0.00181 -0.00181 1.94413 A6 1.86963 0.00001 0.00000 0.00007 0.00007 1.86970 A7 1.94986 -0.00000 0.00000 -0.00007 -0.00008 1.94978 A8 1.95406 -0.00020 0.00000 0.00168 0.00167 1.95573 A9 1.94594 0.00018 0.00000 -0.00181 -0.00181 1.94413 A10 1.88021 -0.00046 0.00000 0.00335 0.00335 1.88355 A11 1.85923 0.00047 0.00000 -0.00329 -0.00330 1.85593 A12 1.86962 0.00001 0.00000 0.00007 0.00007 1.86969 D1 0.22689 0.00144 0.00000 0.00000 0.00000 0.22689 D2 2.33754 0.00071 0.00000 0.00545 0.00546 2.34299 D3 -1.85133 0.00071 0.00000 0.00544 0.00544 -1.84589 D4 2.33754 0.00071 0.00000 0.00545 0.00546 2.34299 D5 -1.83500 -0.00002 0.00000 0.01091 0.01091 -1.82409 D6 0.25932 -0.00002 0.00000 0.01090 0.01090 0.27021 D7 -1.85133 0.00071 0.00000 0.00544 0.00544 -1.84589 D8 0.25932 -0.00002 0.00000 0.01090 0.01090 0.27022 D9 2.35363 -0.00001 0.00000 0.01089 0.01088 2.36452 Item Value Threshold Converged? Maximum Force 0.000123 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.008244 0.001800 NO RMS Displacement 0.003536 0.001200 NO Predicted change in Energy=-3.667825D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000239 -0.122548 0.007358 2 6 0 0.000539 -0.005082 1.092646 3 6 0 1.431282 0.005081 1.664562 4 1 0 2.179614 0.122548 0.878528 5 1 0 -0.604774 -0.807440 1.517338 6 1 0 -0.518135 0.933488 1.300239 7 1 0 1.577053 0.807439 2.389489 8 1 0 1.663943 -0.933485 2.172492 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091626 0.000000 3 C 2.193285 1.540849 0.000000 4 H 2.359806 2.193285 1.091626 0.000000 5 H 1.764981 1.091122 2.197132 3.004292 0.000000 6 H 1.747989 1.092259 2.189724 2.848387 1.756550 7 H 3.004292 2.197132 1.091122 1.764981 2.851114 8 H 2.848391 2.189729 1.092259 1.747988 2.364781 6 7 8 6 H 0.000000 7 H 2.364776 0.000000 8 H 3.001312 1.756546 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.2602316 19.6746363 19.6615268 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0648554630 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.69D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000089 -0.001247 0.000223 Rot= 1.000000 0.000104 0.000000 -0.000260 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8546416673 A.U. after 6 cycles NFock= 6 Conv=0.25D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000082778 -0.002241084 0.000242554 2 6 0.000079335 0.003416518 -0.000246080 3 6 0.000112130 -0.003416517 -0.000232886 4 1 -0.000107182 0.002241100 0.000232929 5 1 -0.000001053 0.000000529 0.000000146 6 1 -0.000001141 -0.000000287 0.000000898 7 1 0.000000556 -0.000000538 0.000000922 8 1 0.000000133 0.000000279 0.000001517 ------------------------------------------------------------------- Cartesian Forces: Max 0.003416518 RMS 0.001184189 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001784393 RMS 0.000524913 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 27 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.66D-06 DEPred=-3.67D-06 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 2.55D-02 DXNew= 5.0454D-01 7.6487D-02 Trust test= 9.98D-01 RLast= 2.55D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01104 0.05229 0.05298 0.05369 0.15985 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16739 Eigenvalues --- 0.28260 0.34628 0.34636 0.34636 0.34636 Eigenvalues --- 0.34637 0.356931000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.10430116D-02 Quartic linear search produced a step of -0.00077. Iteration 1 RMS(Cart)= 0.00001195 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06287 0.00000 -0.00000 0.00000 0.00000 2.06287 R2 2.91178 -0.00000 0.00000 -0.00001 -0.00001 2.91178 R3 2.06192 0.00000 0.00000 0.00000 0.00000 2.06192 R4 2.06407 0.00000 -0.00000 0.00000 0.00000 2.06407 R5 2.06287 0.00000 -0.00000 0.00000 0.00000 2.06287 R6 2.06192 0.00000 0.00000 0.00000 0.00000 2.06192 R7 2.06407 0.00000 -0.00000 0.00000 0.00000 2.06407 A1 1.94978 -0.00000 0.00000 0.00002 0.00002 1.94980 A2 1.88355 -0.00058 -0.00000 -0.00000 -0.00000 1.88355 A3 1.85593 0.00060 0.00000 -0.00000 0.00000 1.85594 A4 1.95573 -0.00032 -0.00000 -0.00000 -0.00000 1.95573 A5 1.94413 0.00032 0.00000 -0.00000 0.00000 1.94413 A6 1.86970 0.00000 -0.00000 -0.00002 -0.00002 1.86968 A7 1.94978 -0.00000 0.00000 0.00002 0.00002 1.94981 A8 1.95573 -0.00032 -0.00000 -0.00000 -0.00000 1.95573 A9 1.94413 0.00032 0.00000 -0.00000 0.00000 1.94413 A10 1.88355 -0.00058 -0.00000 -0.00000 -0.00000 1.88355 A11 1.85593 0.00060 0.00000 -0.00000 0.00000 1.85593 A12 1.86969 0.00000 -0.00000 -0.00002 -0.00002 1.86967 D1 0.22689 0.00178 -0.00000 0.00000 0.00000 0.22689 D2 2.34299 0.00080 -0.00000 0.00001 0.00001 2.34300 D3 -1.84589 0.00081 -0.00000 -0.00001 -0.00001 -1.84591 D4 2.34299 0.00080 -0.00000 0.00001 0.00001 2.34300 D5 -1.82409 -0.00018 -0.00001 0.00002 0.00001 -1.82407 D6 0.27021 -0.00017 -0.00001 0.00000 -0.00001 0.27020 D7 -1.84589 0.00081 -0.00000 -0.00001 -0.00001 -1.84590 D8 0.27022 -0.00017 -0.00001 0.00000 -0.00001 0.27021 D9 2.36452 -0.00017 -0.00001 -0.00002 -0.00003 2.36448 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000035 0.001800 YES RMS Displacement 0.000012 0.001200 YES Predicted change in Energy=-5.242503D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0916 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5408 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0911 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0923 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0916 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0911 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0923 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.7144 -DE/DX = 0.0 ! ! A2 A(1,2,5) 107.9197 -DE/DX = -0.0006 ! ! A3 A(1,2,6) 106.3372 -DE/DX = 0.0006 ! ! A4 A(3,2,5) 112.0553 -DE/DX = -0.0003 ! ! A5 A(3,2,6) 111.3903 -DE/DX = 0.0003 ! ! A6 A(5,2,6) 107.1257 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.7144 -DE/DX = 0.0 ! ! A8 A(2,3,7) 112.0553 -DE/DX = -0.0003 ! ! A9 A(2,3,8) 111.3906 -DE/DX = 0.0003 ! ! A10 A(4,3,7) 107.9197 -DE/DX = -0.0006 ! ! A11 A(4,3,8) 106.3372 -DE/DX = 0.0006 ! ! A12 A(7,3,8) 107.1254 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 12.9998 -DE/DX = 0.0018 ! ! D2 D(1,2,3,7) 134.2436 -DE/DX = 0.0008 ! ! D3 D(1,2,3,8) -105.7618 -DE/DX = 0.0008 ! ! D4 D(5,2,3,4) 134.2436 -DE/DX = 0.0008 ! ! D5 D(5,2,3,7) -104.5126 -DE/DX = -0.0002 ! ! D6 D(5,2,3,8) 15.482 -DE/DX = -0.0002 ! ! D7 D(6,2,3,4) -105.7616 -DE/DX = 0.0008 ! ! D8 D(6,2,3,7) 15.4822 -DE/DX = -0.0002 ! ! D9 D(6,2,3,8) 135.4767 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00068041 RMS(Int)= 0.00126426 Iteration 2 RMS(Cart)= 0.00000157 RMS(Int)= 0.00126426 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126426 Iteration 1 RMS(Cart)= 0.00039955 RMS(Int)= 0.00074232 Iteration 2 RMS(Cart)= 0.00023467 RMS(Int)= 0.00082740 Iteration 3 RMS(Cart)= 0.00013783 RMS(Int)= 0.00094209 Iteration 4 RMS(Cart)= 0.00008095 RMS(Int)= 0.00102453 Iteration 5 RMS(Cart)= 0.00004754 RMS(Int)= 0.00107689 Iteration 6 RMS(Cart)= 0.00002792 RMS(Int)= 0.00110880 Iteration 7 RMS(Cart)= 0.00001640 RMS(Int)= 0.00112789 Iteration 8 RMS(Cart)= 0.00000963 RMS(Int)= 0.00113923 Iteration 9 RMS(Cart)= 0.00000566 RMS(Int)= 0.00114592 Iteration 10 RMS(Cart)= 0.00000332 RMS(Int)= 0.00114987 Iteration 11 RMS(Cart)= 0.00000195 RMS(Int)= 0.00115219 Iteration 12 RMS(Cart)= 0.00000115 RMS(Int)= 0.00115356 Iteration 13 RMS(Cart)= 0.00000067 RMS(Int)= 0.00115436 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.000037 -0.125128 0.007604 2 6 0 0.000601 -0.003890 1.092477 3 6 0 1.431353 0.003890 1.664398 4 1 0 2.179644 0.125128 0.878897 5 1 0 -0.604413 -0.806384 1.517342 6 1 0 -0.518260 0.934555 1.300166 7 1 0 1.576789 0.806383 2.389243 8 1 0 1.664084 -0.934552 2.172525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091627 0.000000 3 C 2.193283 1.540846 0.000000 4 H 2.360676 2.193283 1.091627 0.000000 5 H 1.763148 1.091122 2.196022 3.004380 0.000000 6 H 1.749914 1.092259 2.190843 2.848039 1.756547 7 H 3.004380 2.196022 1.091122 1.763147 2.849363 8 H 2.848044 2.190848 1.092260 1.749913 2.364692 6 7 8 6 H 0.000000 7 H 2.364688 0.000000 8 H 3.002865 1.756543 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.2591982 19.6733418 19.6629021 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0648000262 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.69D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000070 0.001104 -0.000174 Rot= 1.000000 -0.000092 -0.000000 0.000231 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8546763055 A.U. after 5 cycles NFock= 5 Conv=0.70D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000075792 -0.001929537 0.000210437 2 6 0.000075062 0.002726158 -0.000197060 3 6 0.000081443 -0.002726148 -0.000194433 4 1 -0.000090106 0.001929546 0.000204839 5 1 -0.000109661 0.000049598 0.000135022 6 1 0.000126109 0.000005357 -0.000142340 7 1 -0.000013730 -0.000049608 0.000173510 8 1 0.000006676 -0.000005366 -0.000189974 ------------------------------------------------------------------- Cartesian Forces: Max 0.002726158 RMS 0.000971187 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001492934 RMS 0.000444075 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 28 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01104 0.05246 0.05299 0.05352 0.15988 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16739 Eigenvalues --- 0.28260 0.34628 0.34636 0.34636 0.34636 Eigenvalues --- 0.34637 0.356931000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.28963407D-06 EMin= 1.10427620D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00352347 RMS(Int)= 0.00000996 Iteration 2 RMS(Cart)= 0.00000968 RMS(Int)= 0.00000224 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000224 Iteration 1 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06288 0.00001 0.00000 0.00002 0.00002 2.06289 R2 2.91178 -0.00002 0.00000 -0.00026 -0.00026 2.91152 R3 2.06192 0.00008 0.00000 -0.00001 -0.00001 2.06191 R4 2.06407 -0.00008 0.00000 0.00006 0.00006 2.06413 R5 2.06288 0.00001 0.00000 0.00002 0.00002 2.06289 R6 2.06192 0.00008 0.00000 -0.00001 -0.00001 2.06191 R7 2.06407 -0.00008 0.00000 0.00006 0.00006 2.06413 A1 1.94978 -0.00000 0.00000 -0.00007 -0.00008 1.94971 A2 1.88070 -0.00048 0.00000 0.00334 0.00334 1.88404 A3 1.85888 0.00049 0.00000 -0.00328 -0.00328 1.85560 A4 1.95417 -0.00021 0.00000 0.00167 0.00167 1.95584 A5 1.94569 0.00019 0.00000 -0.00180 -0.00180 1.94389 A6 1.86969 0.00001 0.00000 0.00007 0.00007 1.86976 A7 1.94978 -0.00000 0.00000 -0.00007 -0.00008 1.94971 A8 1.95417 -0.00021 0.00000 0.00167 0.00167 1.95584 A9 1.94570 0.00019 0.00000 -0.00180 -0.00180 1.94390 A10 1.88070 -0.00048 0.00000 0.00334 0.00334 1.88404 A11 1.85888 0.00049 0.00000 -0.00328 -0.00328 1.85559 A12 1.86969 0.00001 0.00000 0.00007 0.00007 1.86976 D1 0.23561 0.00149 0.00000 0.00000 0.00000 0.23562 D2 2.34693 0.00073 0.00000 0.00544 0.00544 2.35237 D3 -1.84195 0.00074 0.00000 0.00542 0.00542 -1.83653 D4 2.34693 0.00073 0.00000 0.00543 0.00544 2.35236 D5 -1.82494 -0.00003 0.00000 0.01087 0.01087 -1.81407 D6 0.26936 -0.00002 0.00000 0.01086 0.01086 0.28022 D7 -1.84195 0.00074 0.00000 0.00542 0.00542 -1.83652 D8 0.26937 -0.00002 0.00000 0.01086 0.01086 0.28023 D9 2.36368 -0.00002 0.00000 0.01085 0.01084 2.37452 Item Value Threshold Converged? Maximum Force 0.000123 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.008227 0.001800 NO RMS Displacement 0.003524 0.001200 NO Predicted change in Energy=-3.653790D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000227 -0.127174 0.007922 2 6 0 0.000584 -0.005230 1.092725 3 6 0 1.431194 0.005230 1.664588 4 1 0 2.179233 0.127174 0.878945 5 1 0 -0.606176 -0.804520 1.521113 6 1 0 -0.516325 0.935292 1.295997 7 1 0 1.575468 0.804519 2.393190 8 1 0 1.665556 -0.935289 2.168171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091636 0.000000 3 C 2.193112 1.540708 0.000000 4 H 2.360390 2.193112 1.091635 0.000000 5 H 1.765296 1.091118 2.197080 3.006483 0.000000 6 H 1.747798 1.092290 2.189454 2.844824 1.756615 7 H 3.006483 2.197080 1.091118 1.765295 2.847647 8 H 2.844828 2.189458 1.092290 1.747797 2.365704 6 7 8 6 H 0.000000 7 H 2.365699 0.000000 8 H 3.003393 1.756611 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.2541276 19.6783672 19.6643621 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0664658947 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.69D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000092 -0.001242 0.000230 Rot= 1.000000 0.000104 0.000000 -0.000259 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8546799504 A.U. after 6 cycles NFock= 6 Conv=0.25D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000088602 -0.002307068 0.000259342 2 6 0.000084714 0.003516978 -0.000263046 3 6 0.000119930 -0.003516980 -0.000248891 4 1 -0.000114539 0.002307090 0.000249093 5 1 -0.000001063 0.000000545 0.000000130 6 1 -0.000001173 -0.000000314 0.000000917 7 1 0.000000581 -0.000000557 0.000000915 8 1 0.000000152 0.000000304 0.000001540 ------------------------------------------------------------------- Cartesian Forces: Max 0.003516980 RMS 0.001219400 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001837851 RMS 0.000540651 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 28 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.64D-06 DEPred=-3.65D-06 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 2.54D-02 DXNew= 5.0454D-01 7.6220D-02 Trust test= 9.98D-01 RLast= 2.54D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01108 0.05227 0.05299 0.05371 0.15985 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16739 Eigenvalues --- 0.28259 0.34628 0.34636 0.34636 0.34636 Eigenvalues --- 0.34637 0.356931000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.10764510D-02 Quartic linear search produced a step of -0.00081. Iteration 1 RMS(Cart)= 0.00001230 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06289 0.00000 -0.00000 0.00000 0.00000 2.06289 R2 2.91152 -0.00000 0.00000 -0.00001 -0.00001 2.91151 R3 2.06191 0.00000 0.00000 0.00000 0.00000 2.06192 R4 2.06413 0.00000 -0.00000 0.00000 0.00000 2.06413 R5 2.06289 0.00000 -0.00000 0.00000 0.00000 2.06289 R6 2.06191 0.00000 0.00000 0.00000 0.00000 2.06192 R7 2.06413 0.00000 -0.00000 0.00000 0.00000 2.06413 A1 1.94971 -0.00000 0.00000 0.00002 0.00002 1.94973 A2 1.88404 -0.00060 -0.00000 -0.00000 -0.00001 1.88403 A3 1.85560 0.00062 0.00000 -0.00000 0.00000 1.85560 A4 1.95584 -0.00033 -0.00000 -0.00000 -0.00000 1.95584 A5 1.94389 0.00033 0.00000 -0.00000 0.00000 1.94389 A6 1.86976 0.00000 -0.00000 -0.00002 -0.00002 1.86975 A7 1.94971 -0.00000 0.00000 0.00002 0.00002 1.94973 A8 1.95584 -0.00033 -0.00000 -0.00000 -0.00000 1.95584 A9 1.94390 0.00033 0.00000 -0.00000 0.00000 1.94390 A10 1.88404 -0.00060 -0.00000 -0.00000 -0.00001 1.88403 A11 1.85559 0.00062 0.00000 -0.00000 0.00000 1.85559 A12 1.86976 0.00000 -0.00000 -0.00002 -0.00002 1.86974 D1 0.23562 0.00184 -0.00000 0.00000 0.00000 0.23562 D2 2.35237 0.00083 -0.00000 0.00001 0.00001 2.35237 D3 -1.83653 0.00083 -0.00000 -0.00001 -0.00002 -1.83654 D4 2.35236 0.00083 -0.00000 0.00001 0.00001 2.35237 D5 -1.81407 -0.00018 -0.00001 0.00002 0.00001 -1.81406 D6 0.28022 -0.00018 -0.00001 0.00000 -0.00001 0.28021 D7 -1.83652 0.00083 -0.00000 -0.00001 -0.00002 -1.83654 D8 0.28023 -0.00018 -0.00001 0.00000 -0.00001 0.28022 D9 2.37452 -0.00017 -0.00001 -0.00002 -0.00003 2.37449 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000037 0.001800 YES RMS Displacement 0.000012 0.001200 YES Predicted change in Energy=-5.399819D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0916 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5407 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0911 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0923 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0916 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0911 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0923 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.71 -DE/DX = 0.0 ! ! A2 A(1,2,5) 107.9474 -DE/DX = -0.0006 ! ! A3 A(1,2,6) 106.3178 -DE/DX = 0.0006 ! ! A4 A(3,2,5) 112.0614 -DE/DX = -0.0003 ! ! A5 A(3,2,6) 111.3767 -DE/DX = 0.0003 ! ! A6 A(5,2,6) 107.1296 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.71 -DE/DX = 0.0 ! ! A8 A(2,3,7) 112.0614 -DE/DX = -0.0003 ! ! A9 A(2,3,8) 111.3771 -DE/DX = 0.0003 ! ! A10 A(4,3,7) 107.9474 -DE/DX = -0.0006 ! ! A11 A(4,3,8) 106.3177 -DE/DX = 0.0006 ! ! A12 A(7,3,8) 107.1292 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 13.4998 -DE/DX = 0.0018 ! ! D2 D(1,2,3,7) 134.7806 -DE/DX = 0.0008 ! ! D3 D(1,2,3,8) -105.2252 -DE/DX = 0.0008 ! ! D4 D(5,2,3,4) 134.7805 -DE/DX = 0.0008 ! ! D5 D(5,2,3,7) -103.9387 -DE/DX = -0.0002 ! ! D6 D(5,2,3,8) 16.0556 -DE/DX = -0.0002 ! ! D7 D(6,2,3,4) -105.225 -DE/DX = 0.0008 ! ! D8 D(6,2,3,7) 16.0558 -DE/DX = -0.0002 ! ! D9 D(6,2,3,8) 136.05 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00068063 RMS(Int)= 0.00126428 Iteration 2 RMS(Cart)= 0.00000157 RMS(Int)= 0.00126428 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126428 Iteration 1 RMS(Cart)= 0.00039969 RMS(Int)= 0.00074235 Iteration 2 RMS(Cart)= 0.00023476 RMS(Int)= 0.00082744 Iteration 3 RMS(Cart)= 0.00013788 RMS(Int)= 0.00094214 Iteration 4 RMS(Cart)= 0.00008098 RMS(Int)= 0.00102459 Iteration 5 RMS(Cart)= 0.00004756 RMS(Int)= 0.00107696 Iteration 6 RMS(Cart)= 0.00002794 RMS(Int)= 0.00110887 Iteration 7 RMS(Cart)= 0.00001641 RMS(Int)= 0.00112797 Iteration 8 RMS(Cart)= 0.00000964 RMS(Int)= 0.00113931 Iteration 9 RMS(Cart)= 0.00000566 RMS(Int)= 0.00114600 Iteration 10 RMS(Cart)= 0.00000332 RMS(Int)= 0.00114995 Iteration 11 RMS(Cart)= 0.00000195 RMS(Int)= 0.00115227 Iteration 12 RMS(Cart)= 0.00000115 RMS(Int)= 0.00115364 Iteration 13 RMS(Cart)= 0.00000067 RMS(Int)= 0.00115444 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.000059 -0.129753 0.008177 2 6 0 0.000648 -0.004039 1.092551 3 6 0 1.431269 0.004039 1.664418 4 1 0 2.179264 0.129753 0.879327 5 1 0 -0.605810 -0.803465 1.521116 6 1 0 -0.516448 0.936359 1.295922 7 1 0 1.575200 0.803464 2.392940 8 1 0 1.665697 -0.936357 2.168201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091636 0.000000 3 C 2.193110 1.540705 0.000000 4 H 2.361291 2.193111 1.091636 0.000000 5 H 1.763464 1.091119 2.195970 3.006564 0.000000 6 H 1.749725 1.092290 2.190573 2.844474 1.756612 7 H 3.006564 2.195971 1.091119 1.763463 2.845892 8 H 2.844478 2.190577 1.092290 1.749724 2.365613 6 7 8 6 H 0.000000 7 H 2.365608 0.000000 8 H 3.004945 1.756608 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.2530639 19.6770197 19.6657854 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0664067833 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.69D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000073 0.001104 -0.000181 Rot= 1.000000 -0.000092 -0.000000 0.000231 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8547157182 A.U. after 5 cycles NFock= 5 Conv=0.71D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000081348 -0.001995410 0.000225963 2 6 0.000080301 0.002826738 -0.000212221 3 6 0.000088101 -0.002826731 -0.000209033 4 1 -0.000096787 0.001995428 0.000219904 5 1 -0.000109329 0.000050279 0.000134712 6 1 0.000126360 0.000004415 -0.000142269 7 1 -0.000013751 -0.000050294 0.000173054 8 1 0.000006454 -0.000004426 -0.000190110 ------------------------------------------------------------------- Cartesian Forces: Max 0.002826738 RMS 0.001006237 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001546206 RMS 0.000459590 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 29 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01108 0.05244 0.05299 0.05355 0.15987 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16739 Eigenvalues --- 0.28259 0.34628 0.34636 0.34636 0.34636 Eigenvalues --- 0.34637 0.356931000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.26039165D-06 EMin= 1.10761899D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00351142 RMS(Int)= 0.00000989 Iteration 2 RMS(Cart)= 0.00000961 RMS(Int)= 0.00000222 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000222 Iteration 1 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06289 0.00001 0.00000 0.00002 0.00002 2.06291 R2 2.91151 -0.00002 0.00000 -0.00027 -0.00027 2.91124 R3 2.06192 0.00008 0.00000 -0.00001 -0.00001 2.06191 R4 2.06413 -0.00008 0.00000 0.00006 0.00006 2.06419 R5 2.06289 0.00001 0.00000 0.00002 0.00002 2.06291 R6 2.06192 0.00008 0.00000 -0.00001 -0.00001 2.06191 R7 2.06413 -0.00008 0.00000 0.00006 0.00006 2.06419 A1 1.94971 -0.00000 0.00000 -0.00008 -0.00008 1.94963 A2 1.88118 -0.00049 0.00000 0.00333 0.00333 1.88451 A3 1.85854 0.00051 0.00000 -0.00327 -0.00327 1.85527 A4 1.95428 -0.00022 0.00000 0.00166 0.00166 1.95594 A5 1.94546 0.00020 0.00000 -0.00180 -0.00180 1.94366 A6 1.86976 0.00001 0.00000 0.00007 0.00007 1.86983 A7 1.94971 -0.00000 0.00000 -0.00008 -0.00008 1.94963 A8 1.95428 -0.00022 0.00000 0.00166 0.00166 1.95594 A9 1.94546 0.00020 0.00000 -0.00180 -0.00180 1.94366 A10 1.88118 -0.00049 0.00000 0.00333 0.00333 1.88451 A11 1.85854 0.00051 0.00000 -0.00327 -0.00327 1.85527 A12 1.86975 0.00001 0.00000 0.00007 0.00007 1.86983 D1 0.24434 0.00155 0.00000 0.00000 0.00000 0.24434 D2 2.35630 0.00076 0.00000 0.00542 0.00542 2.36172 D3 -1.83258 0.00076 0.00000 0.00540 0.00540 -1.82718 D4 2.35630 0.00076 0.00000 0.00542 0.00542 2.36172 D5 -1.81493 -0.00003 0.00000 0.01083 0.01083 -1.80410 D6 0.27938 -0.00003 0.00000 0.01082 0.01082 0.29019 D7 -1.83258 0.00076 0.00000 0.00540 0.00540 -1.82718 D8 0.27938 -0.00003 0.00000 0.01082 0.01082 0.29020 D9 2.37368 -0.00002 0.00000 0.01081 0.01080 2.38449 Item Value Threshold Converged? Maximum Force 0.000123 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.008208 0.001800 NO RMS Displacement 0.003512 0.001200 NO Predicted change in Energy=-3.639418D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000213 -0.131791 0.008506 2 6 0 0.000631 -0.005374 1.092806 3 6 0 1.431105 0.005374 1.664615 4 1 0 2.178841 0.131791 0.879378 5 1 0 -0.607566 -0.801588 1.524861 6 1 0 -0.514516 0.937071 1.291764 7 1 0 1.573890 0.801587 2.396864 8 1 0 1.667163 -0.937068 2.163857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091645 0.000000 3 C 2.192935 1.540564 0.000000 4 H 2.360998 2.192935 1.091645 0.000000 5 H 1.765604 1.091115 2.197020 3.008639 0.000000 6 H 1.747617 1.092320 2.189182 2.841251 1.756681 7 H 3.008639 2.197020 1.091115 1.765604 2.844172 8 H 2.841256 2.189186 1.092320 1.747616 2.366657 6 7 8 6 H 0.000000 7 H 2.366652 0.000000 8 H 3.005440 1.756677 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.2478559 19.6821925 19.6672773 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0681186545 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.69D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000095 -0.001238 0.000238 Rot= 1.000000 0.000103 0.000000 -0.000258 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8547193485 A.U. after 6 cycles NFock= 6 Conv=0.26D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000094554 -0.002370969 0.000276443 2 6 0.000090220 0.003614254 -0.000280324 3 6 0.000127854 -0.003614258 -0.000265211 4 1 -0.000122020 0.002371000 0.000265571 5 1 -0.000001072 0.000000559 0.000000115 6 1 -0.000001204 -0.000000340 0.000000937 7 1 0.000000606 -0.000000575 0.000000908 8 1 0.000000171 0.000000329 0.000001561 ------------------------------------------------------------------- Cartesian Forces: Max 0.003614258 RMS 0.001253545 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001889739 RMS 0.000555929 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 29 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.63D-06 DEPred=-3.64D-06 R= 9.97D-01 TightC=F SS= 1.41D+00 RLast= 2.53D-02 DXNew= 5.0454D-01 7.5947D-02 Trust test= 9.97D-01 RLast= 2.53D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01111 0.05226 0.05300 0.05374 0.15984 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16739 Eigenvalues --- 0.28258 0.34627 0.34636 0.34636 0.34636 Eigenvalues --- 0.34637 0.356931000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.11108282D-02 Quartic linear search produced a step of -0.00085. Iteration 1 RMS(Cart)= 0.00001264 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06291 0.00000 -0.00000 0.00000 0.00000 2.06291 R2 2.91124 -0.00000 0.00000 -0.00001 -0.00001 2.91124 R3 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R4 2.06419 0.00000 -0.00000 0.00000 0.00000 2.06419 R5 2.06291 0.00000 -0.00000 0.00000 0.00000 2.06291 R6 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R7 2.06419 0.00000 -0.00000 0.00000 0.00000 2.06419 A1 1.94963 -0.00000 0.00000 0.00002 0.00002 1.94965 A2 1.88451 -0.00062 -0.00000 -0.00000 -0.00001 1.88450 A3 1.85527 0.00064 0.00000 -0.00000 0.00000 1.85527 A4 1.95594 -0.00034 -0.00000 -0.00000 -0.00000 1.95594 A5 1.94366 0.00034 0.00000 -0.00000 0.00000 1.94366 A6 1.86983 0.00000 -0.00000 -0.00002 -0.00002 1.86981 A7 1.94963 -0.00000 0.00000 0.00002 0.00002 1.94965 A8 1.95594 -0.00034 -0.00000 -0.00000 -0.00000 1.95594 A9 1.94366 0.00034 0.00000 -0.00000 0.00000 1.94367 A10 1.88451 -0.00062 -0.00000 -0.00000 -0.00001 1.88450 A11 1.85527 0.00064 0.00000 -0.00000 0.00000 1.85527 A12 1.86983 0.00000 -0.00000 -0.00002 -0.00002 1.86981 D1 0.24434 0.00189 -0.00000 0.00000 0.00000 0.24434 D2 2.36172 0.00085 -0.00000 0.00001 0.00001 2.36173 D3 -1.82718 0.00086 -0.00000 -0.00001 -0.00002 -1.82719 D4 2.36172 0.00085 -0.00000 0.00001 0.00001 2.36172 D5 -1.80410 -0.00019 -0.00001 0.00002 0.00001 -1.80408 D6 0.29019 -0.00018 -0.00001 0.00000 -0.00001 0.29019 D7 -1.82718 0.00086 -0.00000 -0.00001 -0.00002 -1.82719 D8 0.29020 -0.00018 -0.00001 0.00000 -0.00001 0.29019 D9 2.38449 -0.00017 -0.00001 -0.00002 -0.00003 2.38445 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000038 0.001800 YES RMS Displacement 0.000013 0.001200 YES Predicted change in Energy=-5.552678D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0916 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5406 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0911 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0923 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0916 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0911 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0923 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.7054 -DE/DX = 0.0 ! ! A2 A(1,2,5) 107.9744 -DE/DX = -0.0006 ! ! A3 A(1,2,6) 106.2991 -DE/DX = 0.0006 ! ! A4 A(3,2,5) 112.0671 -DE/DX = -0.0003 ! ! A5 A(3,2,6) 111.3634 -DE/DX = 0.0003 ! ! A6 A(5,2,6) 107.1335 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.7054 -DE/DX = 0.0 ! ! A8 A(2,3,7) 112.0672 -DE/DX = -0.0003 ! ! A9 A(2,3,8) 111.3637 -DE/DX = 0.0003 ! ! A10 A(4,3,7) 107.9745 -DE/DX = -0.0006 ! ! A11 A(4,3,8) 106.299 -DE/DX = 0.0006 ! ! A12 A(7,3,8) 107.1331 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 13.9998 -DE/DX = 0.0019 ! ! D2 D(1,2,3,7) 135.3164 -DE/DX = 0.0009 ! ! D3 D(1,2,3,8) -104.6896 -DE/DX = 0.0009 ! ! D4 D(5,2,3,4) 135.3164 -DE/DX = 0.0009 ! ! D5 D(5,2,3,7) -103.367 -DE/DX = -0.0002 ! ! D6 D(5,2,3,8) 16.6269 -DE/DX = -0.0002 ! ! D7 D(6,2,3,4) -104.6895 -DE/DX = 0.0009 ! ! D8 D(6,2,3,7) 16.6271 -DE/DX = -0.0002 ! ! D9 D(6,2,3,8) 136.621 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00068086 RMS(Int)= 0.00126430 Iteration 2 RMS(Cart)= 0.00000157 RMS(Int)= 0.00126430 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126430 Iteration 1 RMS(Cart)= 0.00039984 RMS(Int)= 0.00074239 Iteration 2 RMS(Cart)= 0.00023486 RMS(Int)= 0.00082748 Iteration 3 RMS(Cart)= 0.00013795 RMS(Int)= 0.00094219 Iteration 4 RMS(Cart)= 0.00008102 RMS(Int)= 0.00102465 Iteration 5 RMS(Cart)= 0.00004759 RMS(Int)= 0.00107703 Iteration 6 RMS(Cart)= 0.00002795 RMS(Int)= 0.00110894 Iteration 7 RMS(Cart)= 0.00001642 RMS(Int)= 0.00112805 Iteration 8 RMS(Cart)= 0.00000964 RMS(Int)= 0.00113939 Iteration 9 RMS(Cart)= 0.00000566 RMS(Int)= 0.00114608 Iteration 10 RMS(Cart)= 0.00000333 RMS(Int)= 0.00115003 Iteration 11 RMS(Cart)= 0.00000195 RMS(Int)= 0.00115236 Iteration 12 RMS(Cart)= 0.00000115 RMS(Int)= 0.00115372 Iteration 13 RMS(Cart)= 0.00000067 RMS(Int)= 0.00115453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.000084 -0.134368 0.008770 2 6 0 0.000696 -0.004183 1.092625 3 6 0 1.431182 0.004183 1.664439 4 1 0 2.178873 0.134368 0.879774 5 1 0 -0.607194 -0.800534 1.524863 6 1 0 -0.514636 0.938139 1.291687 7 1 0 1.573619 0.800533 2.396609 8 1 0 1.667304 -0.938136 2.163884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091646 0.000000 3 C 2.192933 1.540561 0.000000 4 H 2.361931 2.192933 1.091646 0.000000 5 H 1.763773 1.091116 2.195911 3.008713 0.000000 6 H 1.749546 1.092320 2.190302 2.840899 1.756679 7 H 3.008713 2.195911 1.091116 1.763773 2.842411 8 H 2.840904 2.190306 1.092321 1.749545 2.366563 6 7 8 6 H 0.000000 7 H 2.366558 0.000000 8 H 3.006991 1.756675 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.2467629 19.6807921 19.6687486 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0680559428 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.69D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000075 0.001104 -0.000187 Rot= 1.000000 -0.000092 -0.000000 0.000230 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8547562129 A.U. after 5 cycles NFock= 5 Conv=0.73D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000087030 -0.002059202 0.000241795 2 6 0.000085655 0.002924142 -0.000227701 3 6 0.000094896 -0.002924137 -0.000223944 4 1 -0.000103588 0.002059229 0.000235276 5 1 -0.000109000 0.000050954 0.000134401 6 1 0.000126605 0.000003473 -0.000142189 7 1 -0.000013769 -0.000050972 0.000172599 8 1 0.000006230 -0.000003487 -0.000190236 ------------------------------------------------------------------- Cartesian Forces: Max 0.002924142 RMS 0.001040232 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001597905 RMS 0.000474659 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 30 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01111 0.05243 0.05300 0.05358 0.15987 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16739 Eigenvalues --- 0.28258 0.34627 0.34636 0.34636 0.34636 Eigenvalues --- 0.34637 0.356931000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.23053295D-06 EMin= 1.11105549D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00349910 RMS(Int)= 0.00000982 Iteration 2 RMS(Cart)= 0.00000954 RMS(Int)= 0.00000221 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000221 Iteration 1 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06291 0.00001 0.00000 0.00002 0.00002 2.06293 R2 2.91124 -0.00002 0.00000 -0.00027 -0.00027 2.91096 R3 2.06191 0.00008 0.00000 -0.00000 -0.00000 2.06191 R4 2.06419 -0.00008 0.00000 0.00006 0.00006 2.06424 R5 2.06291 0.00001 0.00000 0.00002 0.00002 2.06293 R6 2.06191 0.00008 0.00000 -0.00001 -0.00001 2.06190 R7 2.06419 -0.00008 0.00000 0.00006 0.00006 2.06424 A1 1.94963 -0.00000 0.00000 -0.00008 -0.00008 1.94955 A2 1.88166 -0.00051 0.00000 0.00332 0.00331 1.88497 A3 1.85822 0.00053 0.00000 -0.00325 -0.00326 1.85496 A4 1.95438 -0.00022 0.00000 0.00166 0.00165 1.95603 A5 1.94523 0.00021 0.00000 -0.00180 -0.00180 1.94343 A6 1.86983 0.00001 0.00000 0.00007 0.00008 1.86990 A7 1.94963 -0.00000 0.00000 -0.00008 -0.00008 1.94955 A8 1.95438 -0.00022 0.00000 0.00166 0.00165 1.95603 A9 1.94523 0.00021 0.00000 -0.00180 -0.00180 1.94343 A10 1.88166 -0.00051 0.00000 0.00332 0.00331 1.88497 A11 1.85821 0.00053 0.00000 -0.00325 -0.00326 1.85496 A12 1.86982 0.00001 0.00000 0.00007 0.00008 1.86990 D1 0.25307 0.00160 0.00000 0.00000 0.00000 0.25307 D2 2.36565 0.00078 0.00000 0.00540 0.00540 2.37105 D3 -1.82324 0.00079 0.00000 0.00538 0.00538 -1.81785 D4 2.36565 0.00078 0.00000 0.00540 0.00540 2.37105 D5 -1.80495 -0.00004 0.00000 0.01079 0.01079 -1.79416 D6 0.28935 -0.00003 0.00000 0.01078 0.01078 0.30013 D7 -1.82323 0.00079 0.00000 0.00538 0.00538 -1.81785 D8 0.28935 -0.00003 0.00000 0.01078 0.01078 0.30013 D9 2.38365 -0.00003 0.00000 0.01077 0.01076 2.39441 Item Value Threshold Converged? Maximum Force 0.000123 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.008189 0.001800 NO RMS Displacement 0.003499 0.001200 NO Predicted change in Energy=-3.624730D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000196 -0.136398 0.009109 2 6 0 0.000678 -0.005512 1.092889 3 6 0 1.431013 0.005512 1.664642 4 1 0 2.178437 0.136398 0.879826 5 1 0 -0.608943 -0.798645 1.528584 6 1 0 -0.512706 0.938826 1.287541 7 1 0 1.572321 0.798644 2.400511 8 1 0 1.668764 -0.938823 2.159550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091655 0.000000 3 C 2.192753 1.540416 0.000000 4 H 2.361630 2.192753 1.091655 0.000000 5 H 1.765907 1.091113 2.196953 3.010761 0.000000 6 H 1.747446 1.092350 2.188910 2.837671 1.756750 7 H 3.010761 2.196953 1.091113 1.765907 2.840687 8 H 2.837676 2.188914 1.092350 1.747445 2.367640 6 7 8 6 H 0.000000 7 H 2.367635 0.000000 8 H 3.007455 1.756746 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.2414224 19.6861079 19.6702697 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0698119825 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.69D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000098 -0.001233 0.000245 Rot= 1.000000 0.000103 0.000000 -0.000257 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8547598283 A.U. after 6 cycles NFock= 6 Conv=0.26D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000100625 -0.002432747 0.000293827 2 6 0.000095843 0.003708281 -0.000297883 3 6 0.000135886 -0.003708287 -0.000281816 4 1 -0.000129611 0.002432786 0.000282335 5 1 -0.000001080 0.000000572 0.000000100 6 1 -0.000001234 -0.000000366 0.000000957 7 1 0.000000630 -0.000000592 0.000000900 8 1 0.000000190 0.000000352 0.000001580 ------------------------------------------------------------------- Cartesian Forces: Max 0.003708287 RMS 0.001286601 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001940024 RMS 0.000570736 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 30 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.62D-06 DEPred=-3.62D-06 R= 9.97D-01 TightC=F SS= 1.41D+00 RLast= 2.52D-02 DXNew= 5.0454D-01 7.5668D-02 Trust test= 9.97D-01 RLast= 2.52D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01115 0.05225 0.05301 0.05377 0.15983 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16739 Eigenvalues --- 0.28257 0.34627 0.34636 0.34636 0.34636 Eigenvalues --- 0.34637 0.356931000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.11461066D-02 Quartic linear search produced a step of -0.00089. Iteration 1 RMS(Cart)= 0.00001297 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06293 0.00000 -0.00000 0.00000 0.00000 2.06293 R2 2.91096 -0.00000 0.00000 -0.00001 -0.00000 2.91096 R3 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R4 2.06424 0.00000 -0.00000 0.00000 0.00000 2.06424 R5 2.06293 0.00000 -0.00000 0.00000 0.00000 2.06293 R6 2.06190 0.00000 0.00000 0.00000 0.00000 2.06191 R7 2.06424 0.00000 -0.00000 0.00000 0.00000 2.06424 A1 1.94955 -0.00000 0.00000 0.00002 0.00002 1.94957 A2 1.88497 -0.00063 -0.00000 -0.00000 -0.00001 1.88497 A3 1.85496 0.00066 0.00000 -0.00000 0.00000 1.85496 A4 1.95603 -0.00035 -0.00000 -0.00000 -0.00000 1.95603 A5 1.94343 0.00035 0.00000 -0.00000 0.00000 1.94343 A6 1.86990 0.00000 -0.00000 -0.00002 -0.00002 1.86988 A7 1.94955 -0.00000 0.00000 0.00002 0.00002 1.94957 A8 1.95603 -0.00035 -0.00000 -0.00000 -0.00000 1.95603 A9 1.94343 0.00035 0.00000 -0.00000 0.00000 1.94344 A10 1.88497 -0.00063 -0.00000 -0.00000 -0.00001 1.88497 A11 1.85496 0.00066 0.00000 -0.00000 0.00000 1.85496 A12 1.86990 0.00000 -0.00000 -0.00002 -0.00002 1.86988 D1 0.25307 0.00194 -0.00000 0.00000 0.00000 0.25307 D2 2.37105 0.00087 -0.00000 0.00001 0.00001 2.37106 D3 -1.81785 0.00088 -0.00000 -0.00001 -0.00002 -1.81787 D4 2.37105 0.00087 -0.00000 0.00001 0.00001 2.37106 D5 -1.79416 -0.00019 -0.00001 0.00002 0.00001 -1.79414 D6 0.30013 -0.00019 -0.00001 0.00000 -0.00001 0.30012 D7 -1.81785 0.00088 -0.00000 -0.00001 -0.00002 -1.81787 D8 0.30013 -0.00019 -0.00001 0.00000 -0.00001 0.30012 D9 2.39441 -0.00018 -0.00001 -0.00002 -0.00003 2.39438 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000039 0.001800 YES RMS Displacement 0.000013 0.001200 YES Predicted change in Energy=-5.700988D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0917 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5404 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0911 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0924 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0917 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0911 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0924 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.7007 -DE/DX = 0.0 ! ! A2 A(1,2,5) 108.0009 -DE/DX = -0.0006 ! ! A3 A(1,2,6) 106.2813 -DE/DX = 0.0007 ! ! A4 A(3,2,5) 112.0724 -DE/DX = -0.0003 ! ! A5 A(3,2,6) 111.3503 -DE/DX = 0.0003 ! ! A6 A(5,2,6) 107.1375 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.7008 -DE/DX = 0.0 ! ! A8 A(2,3,7) 112.0725 -DE/DX = -0.0003 ! ! A9 A(2,3,8) 111.3506 -DE/DX = 0.0003 ! ! A10 A(4,3,7) 108.0009 -DE/DX = -0.0006 ! ! A11 A(4,3,8) 106.2812 -DE/DX = 0.0007 ! ! A12 A(7,3,8) 107.1372 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 14.4998 -DE/DX = 0.0019 ! ! D2 D(1,2,3,7) 135.8511 -DE/DX = 0.0009 ! ! D3 D(1,2,3,8) -104.1553 -DE/DX = 0.0009 ! ! D4 D(5,2,3,4) 135.851 -DE/DX = 0.0009 ! ! D5 D(5,2,3,7) -102.7977 -DE/DX = -0.0002 ! ! D6 D(5,2,3,8) 17.1959 -DE/DX = -0.0002 ! ! D7 D(6,2,3,4) -104.1551 -DE/DX = 0.0009 ! ! D8 D(6,2,3,7) 17.1961 -DE/DX = -0.0002 ! ! D9 D(6,2,3,8) 137.1898 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00068109 RMS(Int)= 0.00126432 Iteration 2 RMS(Cart)= 0.00000157 RMS(Int)= 0.00126432 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126432 Iteration 1 RMS(Cart)= 0.00039999 RMS(Int)= 0.00074243 Iteration 2 RMS(Cart)= 0.00023495 RMS(Int)= 0.00082752 Iteration 3 RMS(Cart)= 0.00013801 RMS(Int)= 0.00094224 Iteration 4 RMS(Cart)= 0.00008106 RMS(Int)= 0.00102471 Iteration 5 RMS(Cart)= 0.00004761 RMS(Int)= 0.00107709 Iteration 6 RMS(Cart)= 0.00002797 RMS(Int)= 0.00110902 Iteration 7 RMS(Cart)= 0.00001643 RMS(Int)= 0.00112813 Iteration 8 RMS(Cart)= 0.00000965 RMS(Int)= 0.00113947 Iteration 9 RMS(Cart)= 0.00000567 RMS(Int)= 0.00114617 Iteration 10 RMS(Cart)= 0.00000333 RMS(Int)= 0.00115012 Iteration 11 RMS(Cart)= 0.00000196 RMS(Int)= 0.00115244 Iteration 12 RMS(Cart)= 0.00000115 RMS(Int)= 0.00115381 Iteration 13 RMS(Cart)= 0.00000067 RMS(Int)= 0.00115461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.000111 -0.138975 0.009383 2 6 0 0.000746 -0.004323 1.092702 3 6 0 1.431093 0.004323 1.664460 4 1 0 2.178471 0.138975 0.880236 5 1 0 -0.608565 -0.797591 1.528585 6 1 0 -0.512823 0.939894 1.287461 7 1 0 1.572047 0.797590 2.400251 8 1 0 1.668904 -0.939891 2.159573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091656 0.000000 3 C 2.192751 1.540414 0.000000 4 H 2.362596 2.192752 1.091655 0.000000 5 H 1.764077 1.091114 2.195845 3.010827 0.000000 6 H 1.749376 1.092350 2.190030 2.837317 1.756747 7 H 3.010828 2.195845 1.091114 1.764077 2.838921 8 H 2.837322 2.190035 1.092351 1.749375 2.367543 6 7 8 6 H 0.000000 7 H 2.367538 0.000000 8 H 3.009003 1.756743 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.2403010 19.6846546 19.6717891 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0697457470 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.69D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000078 0.001103 -0.000194 Rot= 1.000000 -0.000092 -0.000000 0.000230 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8547977555 A.U. after 5 cycles NFock= 5 Conv=0.74D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000092828 -0.002120869 0.000257904 2 6 0.000091116 0.003018304 -0.000243471 3 6 0.000101813 -0.003018302 -0.000239140 4 1 -0.000110496 0.002120907 0.000250928 5 1 -0.000108673 0.000051621 0.000134088 6 1 0.000126844 0.000002532 -0.000142100 7 1 -0.000013782 -0.000051644 0.000172144 8 1 0.000006006 -0.000002549 -0.000190354 ------------------------------------------------------------------- Cartesian Forces: Max 0.003018304 RMS 0.001073149 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001647996 RMS 0.000489270 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 31 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01115 0.05242 0.05301 0.05360 0.15986 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16739 Eigenvalues --- 0.28257 0.34627 0.34636 0.34636 0.34636 Eigenvalues --- 0.34637 0.356931000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.20009938D-06 EMin= 1.11458206D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00348655 RMS(Int)= 0.00000975 Iteration 2 RMS(Cart)= 0.00000948 RMS(Int)= 0.00000219 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000219 Iteration 1 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06293 0.00001 0.00000 0.00002 0.00002 2.06295 R2 2.91096 -0.00002 0.00000 -0.00028 -0.00028 2.91068 R3 2.06191 0.00008 0.00000 -0.00000 -0.00000 2.06190 R4 2.06424 -0.00008 0.00000 0.00006 0.00006 2.06430 R5 2.06293 0.00001 0.00000 0.00002 0.00002 2.06295 R6 2.06191 0.00008 0.00000 -0.00000 -0.00000 2.06190 R7 2.06424 -0.00008 0.00000 0.00006 0.00006 2.06430 A1 1.94955 -0.00000 0.00000 -0.00008 -0.00008 1.94946 A2 1.88212 -0.00053 0.00000 0.00331 0.00330 1.88542 A3 1.85791 0.00055 0.00000 -0.00324 -0.00324 1.85466 A4 1.95447 -0.00023 0.00000 0.00165 0.00165 1.95612 A5 1.94500 0.00022 0.00000 -0.00179 -0.00179 1.94320 A6 1.86990 0.00001 0.00000 0.00008 0.00008 1.86997 A7 1.94955 -0.00000 0.00000 -0.00008 -0.00008 1.94946 A8 1.95447 -0.00023 0.00000 0.00165 0.00165 1.95612 A9 1.94500 0.00022 0.00000 -0.00179 -0.00179 1.94321 A10 1.88212 -0.00053 0.00000 0.00331 0.00330 1.88542 A11 1.85791 0.00055 0.00000 -0.00324 -0.00324 1.85466 A12 1.86989 0.00001 0.00000 0.00008 0.00008 1.86997 D1 0.26179 0.00165 0.00000 0.00000 0.00000 0.26180 D2 2.37498 0.00080 0.00000 0.00538 0.00538 2.38036 D3 -1.81391 0.00081 0.00000 0.00536 0.00536 -1.80855 D4 2.37498 0.00080 0.00000 0.00538 0.00538 2.38036 D5 -1.79502 -0.00004 0.00000 0.01075 0.01075 -1.78426 D6 0.29928 -0.00004 0.00000 0.01074 0.01074 0.31002 D7 -1.81391 0.00081 0.00000 0.00536 0.00536 -1.80854 D8 0.29928 -0.00004 0.00000 0.01074 0.01074 0.31002 D9 2.39358 -0.00003 0.00000 0.01073 0.01072 2.40430 Item Value Threshold Converged? Maximum Force 0.000123 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.008169 0.001800 NO RMS Displacement 0.003487 0.001200 NO Predicted change in Energy=-3.609748D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000177 -0.140996 0.009731 2 6 0 0.000727 -0.005646 1.092973 3 6 0 1.430920 0.005646 1.664669 4 1 0 2.178022 0.140996 0.880290 5 1 0 -0.610307 -0.795690 1.532281 6 1 0 -0.510897 0.940557 1.283327 7 1 0 1.570761 0.795690 2.404129 8 1 0 1.670358 -0.940554 2.155250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091665 0.000000 3 C 2.192567 1.540265 0.000000 4 H 2.362288 2.192567 1.091665 0.000000 5 H 1.766204 1.091112 2.196879 3.012849 0.000000 6 H 1.747284 1.092380 2.188637 2.834083 1.756820 7 H 3.012849 2.196879 1.091112 1.766203 2.837194 8 H 2.834087 2.188642 1.092380 1.747283 2.368652 6 7 8 6 H 0.000000 7 H 2.368646 0.000000 8 H 3.009436 1.756816 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.2348333 19.6901089 19.6733368 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0715441252 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.70D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000100 -0.001228 0.000252 Rot= 1.000000 0.000102 0.000000 -0.000256 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8548013558 A.U. after 6 cycles NFock= 6 Conv=0.26D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000106804 -0.002492359 0.000311463 2 6 0.000101578 0.003798998 -0.000315692 3 6 0.000144010 -0.003799006 -0.000298679 4 1 -0.000137297 0.002492409 0.000299356 5 1 -0.000001086 0.000000585 0.000000085 6 1 -0.000001264 -0.000000391 0.000000977 7 1 0.000000654 -0.000000610 0.000000893 8 1 0.000000209 0.000000375 0.000001597 ------------------------------------------------------------------- Cartesian Forces: Max 0.003799006 RMS 0.001318547 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001988673 RMS 0.000585062 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 31 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.60D-06 DEPred=-3.61D-06 R= 9.97D-01 TightC=F SS= 1.41D+00 RLast= 2.51D-02 DXNew= 5.0454D-01 7.5384D-02 Trust test= 9.97D-01 RLast= 2.51D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01118 0.05223 0.05301 0.05379 0.15983 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16739 Eigenvalues --- 0.28256 0.34627 0.34636 0.34636 0.34636 Eigenvalues --- 0.34637 0.356931000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.11822487D-02 Quartic linear search produced a step of -0.00092. Iteration 1 RMS(Cart)= 0.00001328 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06295 0.00000 -0.00000 0.00000 0.00000 2.06295 R2 2.91068 -0.00000 0.00000 -0.00000 -0.00000 2.91067 R3 2.06190 0.00000 0.00000 0.00000 0.00000 2.06190 R4 2.06430 0.00000 -0.00000 0.00000 0.00000 2.06430 R5 2.06295 0.00000 -0.00000 0.00000 0.00000 2.06295 R6 2.06190 0.00000 0.00000 0.00000 0.00000 2.06190 R7 2.06430 0.00000 -0.00000 0.00000 0.00000 2.06430 A1 1.94946 -0.00000 0.00000 0.00002 0.00002 1.94948 A2 1.88542 -0.00065 -0.00000 -0.00000 -0.00001 1.88542 A3 1.85466 0.00067 0.00000 -0.00000 0.00000 1.85466 A4 1.95612 -0.00035 -0.00000 -0.00000 -0.00000 1.95612 A5 1.94320 0.00036 0.00000 -0.00000 0.00000 1.94321 A6 1.86997 0.00000 -0.00000 -0.00002 -0.00002 1.86996 A7 1.94946 -0.00000 0.00000 0.00002 0.00002 1.94949 A8 1.95612 -0.00035 -0.00000 -0.00000 -0.00000 1.95612 A9 1.94321 0.00036 0.00000 -0.00000 0.00000 1.94321 A10 1.88542 -0.00065 -0.00000 -0.00000 -0.00001 1.88542 A11 1.85466 0.00067 0.00000 -0.00000 0.00000 1.85466 A12 1.86997 0.00000 -0.00000 -0.00002 -0.00002 1.86995 D1 0.26180 0.00199 -0.00000 0.00000 0.00000 0.26180 D2 2.38036 0.00089 -0.00000 0.00001 0.00001 2.38037 D3 -1.80855 0.00090 -0.00000 -0.00001 -0.00002 -1.80856 D4 2.38036 0.00089 -0.00000 0.00001 0.00001 2.38037 D5 -1.78426 -0.00020 -0.00001 0.00002 0.00001 -1.78425 D6 0.31002 -0.00019 -0.00001 0.00000 -0.00001 0.31001 D7 -1.80854 0.00090 -0.00000 -0.00001 -0.00002 -1.80856 D8 0.31002 -0.00019 -0.00001 0.00000 -0.00001 0.31001 D9 2.40430 -0.00018 -0.00001 -0.00002 -0.00003 2.40426 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000040 0.001800 YES RMS Displacement 0.000013 0.001200 YES Predicted change in Energy=-5.844668D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0917 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5403 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0911 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0924 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0917 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0911 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0924 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.6959 -DE/DX = 0.0 ! ! A2 A(1,2,5) 108.0268 -DE/DX = -0.0006 ! ! A3 A(1,2,6) 106.2644 -DE/DX = 0.0007 ! ! A4 A(3,2,5) 112.0773 -DE/DX = -0.0004 ! ! A5 A(3,2,6) 111.3374 -DE/DX = 0.0004 ! ! A6 A(5,2,6) 107.1417 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.696 -DE/DX = 0.0 ! ! A8 A(2,3,7) 112.0774 -DE/DX = -0.0004 ! ! A9 A(2,3,8) 111.3377 -DE/DX = 0.0004 ! ! A10 A(4,3,7) 108.0268 -DE/DX = -0.0006 ! ! A11 A(4,3,8) 106.2643 -DE/DX = 0.0007 ! ! A12 A(7,3,8) 107.1413 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 14.9998 -DE/DX = 0.002 ! ! D2 D(1,2,3,7) 136.3846 -DE/DX = 0.0009 ! ! D3 D(1,2,3,8) -103.622 -DE/DX = 0.0009 ! ! D4 D(5,2,3,4) 136.3845 -DE/DX = 0.0009 ! ! D5 D(5,2,3,7) -102.2307 -DE/DX = -0.0002 ! ! D6 D(5,2,3,8) 17.7626 -DE/DX = -0.0002 ! ! D7 D(6,2,3,4) -103.6219 -DE/DX = 0.0009 ! ! D8 D(6,2,3,7) 17.7628 -DE/DX = -0.0002 ! ! D9 D(6,2,3,8) 137.7562 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00068133 RMS(Int)= 0.00126434 Iteration 2 RMS(Cart)= 0.00000157 RMS(Int)= 0.00126434 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126434 Iteration 1 RMS(Cart)= 0.00040015 RMS(Int)= 0.00074247 Iteration 2 RMS(Cart)= 0.00023506 RMS(Int)= 0.00082757 Iteration 3 RMS(Cart)= 0.00013807 RMS(Int)= 0.00094229 Iteration 4 RMS(Cart)= 0.00008110 RMS(Int)= 0.00102477 Iteration 5 RMS(Cart)= 0.00004764 RMS(Int)= 0.00107717 Iteration 6 RMS(Cart)= 0.00002798 RMS(Int)= 0.00110909 Iteration 7 RMS(Cart)= 0.00001644 RMS(Int)= 0.00112821 Iteration 8 RMS(Cart)= 0.00000965 RMS(Int)= 0.00113955 Iteration 9 RMS(Cart)= 0.00000567 RMS(Int)= 0.00114626 Iteration 10 RMS(Cart)= 0.00000333 RMS(Int)= 0.00115021 Iteration 11 RMS(Cart)= 0.00000196 RMS(Int)= 0.00115253 Iteration 12 RMS(Cart)= 0.00000115 RMS(Int)= 0.00115390 Iteration 13 RMS(Cart)= 0.00000068 RMS(Int)= 0.00115470 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.000141 -0.143572 0.010015 2 6 0 0.000797 -0.004457 1.092780 3 6 0 1.431002 0.004457 1.664481 4 1 0 2.178057 0.143571 0.880715 5 1 0 -0.609924 -0.794638 1.532281 6 1 0 -0.511012 0.941624 1.283245 7 1 0 1.570483 0.794637 2.403865 8 1 0 1.670497 -0.941621 2.155270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091666 0.000000 3 C 2.192565 1.540262 0.000000 4 H 2.363284 2.192565 1.091665 0.000000 5 H 1.764375 1.091113 2.195770 3.012907 0.000000 6 H 1.749216 1.092380 2.189758 2.833727 1.756817 7 H 3.012908 2.195771 1.091112 1.764375 2.835423 8 H 2.833732 2.189763 1.092381 1.749214 2.368552 6 7 8 6 H 0.000000 7 H 2.368547 0.000000 8 H 3.010983 1.756813 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.2336843 19.6886027 19.6749041 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0714744353 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.70D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000080 0.001103 -0.000200 Rot= 1.000000 -0.000092 -0.000000 0.000230 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8548403113 A.U. after 5 cycles NFock= 5 Conv=0.76D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000098733 -0.002180372 0.000274259 2 6 0.000096676 0.003109163 -0.000259498 3 6 0.000108836 -0.003109164 -0.000254591 4 1 -0.000117496 0.002180422 0.000266831 5 1 -0.000108348 0.000052280 0.000133773 6 1 0.000127078 0.000001591 -0.000142001 7 1 -0.000013793 -0.000052310 0.000171691 8 1 0.000005780 -0.000001611 -0.000190463 ------------------------------------------------------------------- Cartesian Forces: Max 0.003109164 RMS 0.001104966 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001696448 RMS 0.000503412 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 32 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01118 0.05241 0.05301 0.05363 0.15986 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16739 Eigenvalues --- 0.28256 0.34627 0.34636 0.34636 0.34636 Eigenvalues --- 0.34637 0.356931000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.16913314D-06 EMin= 1.11819493D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00347378 RMS(Int)= 0.00000967 Iteration 2 RMS(Cart)= 0.00000941 RMS(Int)= 0.00000218 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000218 Iteration 1 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06295 0.00001 0.00000 0.00002 0.00002 2.06297 R2 2.91067 -0.00002 0.00000 -0.00029 -0.00029 2.91039 R3 2.06190 0.00008 0.00000 -0.00000 -0.00000 2.06190 R4 2.06430 -0.00008 0.00000 0.00006 0.00006 2.06436 R5 2.06295 0.00001 0.00000 0.00002 0.00002 2.06297 R6 2.06190 0.00008 0.00000 -0.00000 -0.00000 2.06190 R7 2.06430 -0.00008 0.00000 0.00006 0.00006 2.06436 A1 1.94946 -0.00000 0.00000 -0.00008 -0.00009 1.94938 A2 1.88257 -0.00054 0.00000 0.00329 0.00329 1.88586 A3 1.85761 0.00056 0.00000 -0.00323 -0.00323 1.85438 A4 1.95456 -0.00024 0.00000 0.00164 0.00164 1.95620 A5 1.94477 0.00023 0.00000 -0.00179 -0.00179 1.94298 A6 1.86997 0.00001 0.00000 0.00008 0.00008 1.87005 A7 1.94946 -0.00000 0.00000 -0.00008 -0.00009 1.94938 A8 1.95456 -0.00024 0.00000 0.00164 0.00164 1.95620 A9 1.94478 0.00023 0.00000 -0.00179 -0.00179 1.94299 A10 1.88257 -0.00054 0.00000 0.00329 0.00329 1.88586 A11 1.85761 0.00056 0.00000 -0.00323 -0.00323 1.85438 A12 1.86996 0.00001 0.00000 0.00008 0.00008 1.87004 D1 0.27052 0.00170 0.00000 0.00000 0.00000 0.27052 D2 2.38429 0.00082 0.00000 0.00536 0.00536 2.38965 D3 -1.80460 0.00083 0.00000 0.00534 0.00534 -1.79926 D4 2.38429 0.00082 0.00000 0.00536 0.00536 2.38965 D5 -1.78512 -0.00005 0.00000 0.01071 0.01071 -1.77441 D6 0.30917 -0.00004 0.00000 0.01070 0.01070 0.31987 D7 -1.80460 0.00083 0.00000 0.00534 0.00534 -1.79926 D8 0.30917 -0.00004 0.00000 0.01070 0.01070 0.31987 D9 2.40346 -0.00003 0.00000 0.01068 0.01068 2.41414 Item Value Threshold Converged? Maximum Force 0.000123 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.008148 0.001800 NO RMS Displacement 0.003474 0.001200 NO Predicted change in Energy=-3.594491D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000154 -0.145585 0.010372 2 6 0 0.000777 -0.005774 1.093058 3 6 0 1.430825 0.005775 1.664697 4 1 0 2.177596 0.145584 0.880770 5 1 0 -0.611659 -0.792725 1.535952 6 1 0 -0.509088 0.942263 1.279124 7 1 0 1.569210 0.792725 2.407720 8 1 0 1.671945 -0.942260 2.150958 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091676 0.000000 3 C 2.192377 1.540110 0.000000 4 H 2.362970 2.192377 1.091675 0.000000 5 H 1.766494 1.091112 2.196797 3.014902 0.000000 6 H 1.747132 1.092410 2.188365 2.830487 1.756891 7 H 3.014902 2.196797 1.091111 1.766494 2.833694 8 H 2.830492 2.188370 1.092410 1.747131 2.369692 6 7 8 6 H 0.000000 7 H 2.369687 0.000000 8 H 3.011384 1.756888 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.2280945 19.6941911 19.6764758 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0733132997 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.70D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000103 -0.001222 0.000259 Rot= 1.000000 0.000102 0.000000 -0.000255 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8548438962 A.U. after 6 cycles NFock= 6 Conv=0.26D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000113083 -0.002549770 0.000329320 2 6 0.000107415 0.003886347 -0.000333718 3 6 0.000152210 -0.003886358 -0.000315771 4 1 -0.000145064 0.002549831 0.000316604 5 1 -0.000001092 0.000000596 0.000000070 6 1 -0.000001293 -0.000000416 0.000000998 7 1 0.000000677 -0.000000628 0.000000885 8 1 0.000000229 0.000000396 0.000001611 ------------------------------------------------------------------- Cartesian Forces: Max 0.003886358 RMS 0.001349363 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002035658 RMS 0.000598900 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 32 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.58D-06 DEPred=-3.59D-06 R= 9.97D-01 TightC=F SS= 1.41D+00 RLast= 2.50D-02 DXNew= 5.0454D-01 7.5095D-02 Trust test= 9.97D-01 RLast= 2.50D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01122 0.05222 0.05302 0.05382 0.15982 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16739 Eigenvalues --- 0.28255 0.34627 0.34636 0.34636 0.34636 Eigenvalues --- 0.34637 0.356931000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.12192167D-02 Quartic linear search produced a step of -0.00095. Iteration 1 RMS(Cart)= 0.00001357 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06297 0.00000 -0.00000 0.00000 0.00000 2.06297 R2 2.91039 -0.00000 0.00000 -0.00000 -0.00000 2.91038 R3 2.06190 0.00000 0.00000 0.00000 0.00000 2.06190 R4 2.06436 0.00000 -0.00000 0.00000 0.00000 2.06436 R5 2.06297 0.00000 -0.00000 0.00000 0.00000 2.06297 R6 2.06190 0.00000 0.00000 0.00000 0.00000 2.06190 R7 2.06436 0.00000 -0.00000 0.00000 0.00000 2.06436 A1 1.94938 -0.00000 0.00000 0.00002 0.00002 1.94940 A2 1.88586 -0.00066 -0.00000 -0.00000 -0.00001 1.88586 A3 1.85438 0.00069 0.00000 -0.00000 0.00000 1.85438 A4 1.95620 -0.00036 -0.00000 -0.00000 -0.00000 1.95619 A5 1.94298 0.00037 0.00000 -0.00000 0.00000 1.94298 A6 1.87005 0.00000 -0.00000 -0.00002 -0.00002 1.87003 A7 1.94938 -0.00000 0.00000 0.00002 0.00002 1.94940 A8 1.95620 -0.00036 -0.00000 -0.00000 -0.00000 1.95619 A9 1.94299 0.00037 0.00000 -0.00000 0.00000 1.94299 A10 1.88586 -0.00066 -0.00000 -0.00000 -0.00001 1.88586 A11 1.85438 0.00069 0.00000 -0.00000 0.00000 1.85438 A12 1.87004 0.00000 -0.00000 -0.00002 -0.00002 1.87002 D1 0.27052 0.00204 -0.00000 0.00000 0.00000 0.27052 D2 2.38965 0.00092 -0.00001 0.00001 0.00001 2.38966 D3 -1.79926 0.00092 -0.00001 -0.00001 -0.00002 -1.79928 D4 2.38965 0.00092 -0.00001 0.00001 0.00001 2.38966 D5 -1.77441 -0.00020 -0.00001 0.00003 0.00002 -1.77439 D6 0.31987 -0.00020 -0.00001 0.00000 -0.00001 0.31986 D7 -1.79926 0.00092 -0.00001 -0.00001 -0.00002 -1.79928 D8 0.31987 -0.00020 -0.00001 0.00000 -0.00001 0.31986 D9 2.41414 -0.00019 -0.00001 -0.00002 -0.00003 2.41411 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000041 0.001800 YES RMS Displacement 0.000014 0.001200 YES Predicted change in Energy=-5.983636D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0917 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5401 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0911 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0924 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0917 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0911 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0924 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.691 -DE/DX = 0.0 ! ! A2 A(1,2,5) 108.052 -DE/DX = -0.0007 ! ! A3 A(1,2,6) 106.2483 -DE/DX = 0.0007 ! ! A4 A(3,2,5) 112.0818 -DE/DX = -0.0004 ! ! A5 A(3,2,6) 111.3247 -DE/DX = 0.0004 ! ! A6 A(5,2,6) 107.1459 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.691 -DE/DX = 0.0 ! ! A8 A(2,3,7) 112.0819 -DE/DX = -0.0004 ! ! A9 A(2,3,8) 111.325 -DE/DX = 0.0004 ! ! A10 A(4,3,7) 108.052 -DE/DX = -0.0007 ! ! A11 A(4,3,8) 106.2482 -DE/DX = 0.0007 ! ! A12 A(7,3,8) 107.1456 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 15.4998 -DE/DX = 0.002 ! ! D2 D(1,2,3,7) 136.9169 -DE/DX = 0.0009 ! ! D3 D(1,2,3,8) -103.09 -DE/DX = 0.0009 ! ! D4 D(5,2,3,4) 136.9168 -DE/DX = 0.0009 ! ! D5 D(5,2,3,7) -101.6661 -DE/DX = -0.0002 ! ! D6 D(5,2,3,8) 18.327 -DE/DX = -0.0002 ! ! D7 D(6,2,3,4) -103.0899 -DE/DX = 0.0009 ! ! D8 D(6,2,3,7) 18.3271 -DE/DX = -0.0002 ! ! D9 D(6,2,3,8) 138.3202 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00068158 RMS(Int)= 0.00126437 Iteration 2 RMS(Cart)= 0.00000156 RMS(Int)= 0.00126437 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126437 Iteration 1 RMS(Cart)= 0.00040031 RMS(Int)= 0.00074251 Iteration 2 RMS(Cart)= 0.00023516 RMS(Int)= 0.00082761 Iteration 3 RMS(Cart)= 0.00013814 RMS(Int)= 0.00094235 Iteration 4 RMS(Cart)= 0.00008115 RMS(Int)= 0.00102484 Iteration 5 RMS(Cart)= 0.00004767 RMS(Int)= 0.00107724 Iteration 6 RMS(Cart)= 0.00002800 RMS(Int)= 0.00110917 Iteration 7 RMS(Cart)= 0.00001645 RMS(Int)= 0.00112829 Iteration 8 RMS(Cart)= 0.00000966 RMS(Int)= 0.00113964 Iteration 9 RMS(Cart)= 0.00000567 RMS(Int)= 0.00114635 Iteration 10 RMS(Cart)= 0.00000333 RMS(Int)= 0.00115030 Iteration 11 RMS(Cart)= 0.00000196 RMS(Int)= 0.00115262 Iteration 12 RMS(Cart)= 0.00000115 RMS(Int)= 0.00115399 Iteration 13 RMS(Cart)= 0.00000068 RMS(Int)= 0.00115480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.000174 -0.148159 0.010665 2 6 0 0.000850 -0.004586 1.092859 3 6 0 1.430910 0.004587 1.664503 4 1 0 2.177632 0.148158 0.881209 5 1 0 -0.611269 -0.791673 1.535951 6 1 0 -0.509200 0.943330 1.279040 7 1 0 1.568928 0.791673 2.407451 8 1 0 1.672084 -0.943327 2.150974 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091676 0.000000 3 C 2.192375 1.540108 0.000000 4 H 2.363998 2.192375 1.091676 0.000000 5 H 1.764666 1.091112 2.195689 3.014953 0.000000 6 H 1.749065 1.092410 2.189486 2.830130 1.756889 7 H 3.014953 2.195689 1.091112 1.764666 2.831917 8 H 2.830135 2.189490 1.092410 1.749064 2.369590 6 7 8 6 H 0.000000 7 H 2.369584 0.000000 8 H 3.012930 1.756885 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.2269189 19.6926321 19.6780910 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0732402253 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.70D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000083 0.001102 -0.000206 Rot= 1.000000 -0.000092 -0.000000 0.000230 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8548838450 A.U. after 5 cycles NFock= 5 Conv=0.77D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000104736 -0.002237673 0.000290827 2 6 0.000102328 0.003196663 -0.000275751 3 6 0.000115949 -0.003196667 -0.000270270 4 1 -0.000124574 0.002237737 0.000282956 5 1 -0.000108026 0.000052932 0.000133457 6 1 0.000127305 0.000000652 -0.000141893 7 1 -0.000013800 -0.000052969 0.000171238 8 1 0.000005554 -0.000000675 -0.000190563 ------------------------------------------------------------------- Cartesian Forces: Max 0.003196667 RMS 0.001135661 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001743232 RMS 0.000517074 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 33 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01122 0.05239 0.05302 0.05365 0.15985 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16739 Eigenvalues --- 0.28255 0.34627 0.34636 0.34636 0.34636 Eigenvalues --- 0.34637 0.356931000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.13767629D-06 EMin= 1.12189033D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00346080 RMS(Int)= 0.00000960 Iteration 2 RMS(Cart)= 0.00000934 RMS(Int)= 0.00000216 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000216 Iteration 1 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06297 0.00001 0.00000 0.00002 0.00002 2.06299 R2 2.91038 -0.00002 0.00000 -0.00029 -0.00029 2.91009 R3 2.06190 0.00008 0.00000 -0.00000 -0.00000 2.06190 R4 2.06436 -0.00008 0.00000 0.00005 0.00005 2.06441 R5 2.06297 0.00001 0.00000 0.00002 0.00002 2.06299 R6 2.06190 0.00008 0.00000 -0.00000 -0.00000 2.06190 R7 2.06436 -0.00008 0.00000 0.00005 0.00005 2.06441 A1 1.94938 -0.00000 0.00000 -0.00008 -0.00009 1.94929 A2 1.88301 -0.00056 0.00000 0.00328 0.00328 1.88629 A3 1.85733 0.00058 0.00000 -0.00321 -0.00322 1.85412 A4 1.95464 -0.00025 0.00000 0.00163 0.00163 1.95627 A5 1.94455 0.00024 0.00000 -0.00178 -0.00179 1.94277 A6 1.87004 0.00001 0.00000 0.00008 0.00008 1.87013 A7 1.94938 -0.00000 0.00000 -0.00008 -0.00009 1.94929 A8 1.95464 -0.00025 0.00000 0.00163 0.00163 1.95627 A9 1.94456 0.00024 0.00000 -0.00178 -0.00179 1.94277 A10 1.88301 -0.00056 0.00000 0.00328 0.00328 1.88629 A11 1.85733 0.00058 0.00000 -0.00321 -0.00322 1.85411 A12 1.87004 0.00001 0.00000 0.00008 0.00008 1.87012 D1 0.27925 0.00174 0.00000 0.00000 0.00000 0.27925 D2 2.39358 0.00085 0.00000 0.00533 0.00534 2.39892 D3 -1.79532 0.00085 0.00000 0.00532 0.00532 -1.79000 D4 2.39358 0.00085 0.00000 0.00533 0.00534 2.39892 D5 -1.77527 -0.00005 0.00000 0.01067 0.01067 -1.76460 D6 0.31902 -0.00005 0.00000 0.01066 0.01065 0.32967 D7 -1.79531 0.00085 0.00000 0.00532 0.00532 -1.78999 D8 0.31902 -0.00005 0.00000 0.01066 0.01065 0.32968 D9 2.41331 -0.00004 0.00000 0.01064 0.01064 2.42395 Item Value Threshold Converged? Maximum Force 0.000123 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.008126 0.001800 NO RMS Displacement 0.003461 0.001200 NO Predicted change in Energy=-3.578981D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000129 -0.150163 0.011033 2 6 0 0.000829 -0.005898 1.093145 3 6 0 1.430728 0.005898 1.664724 4 1 0 2.177160 0.150162 0.881267 5 1 0 -0.612997 -0.789750 1.539596 6 1 0 -0.507280 0.943945 1.274930 7 1 0 1.567668 0.789749 2.411283 8 1 0 1.673526 -0.943942 2.146674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091686 0.000000 3 C 2.192183 1.539953 0.000000 4 H 2.363677 2.192183 1.091686 0.000000 5 H 1.766777 1.091112 2.196708 3.016921 0.000000 6 H 1.746990 1.092439 2.188093 2.826886 1.756964 7 H 3.016921 2.196708 1.091112 1.766777 2.830187 8 H 2.826890 2.188097 1.092439 1.746988 2.370761 6 7 8 6 H 0.000000 7 H 2.370755 0.000000 8 H 3.013300 1.756961 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.2212123 19.6983500 19.6796842 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0751177153 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.70D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000106 -0.001217 0.000266 Rot= 1.000000 0.000102 0.000000 -0.000254 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8548874142 A.U. after 6 cycles NFock= 6 Conv=0.26D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000119451 -0.002604944 0.000347366 2 6 0.000113347 0.003970279 -0.000351930 3 6 0.000160470 -0.003970291 -0.000333063 4 1 -0.000152897 0.002605018 0.000334051 5 1 -0.000001096 0.000000606 0.000000056 6 1 -0.000001321 -0.000000440 0.000001019 7 1 0.000000699 -0.000000645 0.000000877 8 1 0.000000248 0.000000417 0.000001623 ------------------------------------------------------------------- Cartesian Forces: Max 0.003970291 RMS 0.001379031 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002080949 RMS 0.000612242 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 33 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.57D-06 DEPred=-3.58D-06 R= 9.97D-01 TightC=F SS= 1.41D+00 RLast= 2.49D-02 DXNew= 5.0454D-01 7.4801D-02 Trust test= 9.97D-01 RLast= 2.49D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01126 0.05221 0.05303 0.05384 0.15981 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16739 Eigenvalues --- 0.28254 0.34627 0.34636 0.34636 0.34636 Eigenvalues --- 0.34637 0.356921000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.12569727D-02 Quartic linear search produced a step of -0.00098. Iteration 1 RMS(Cart)= 0.00001385 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06299 -0.00000 -0.00000 0.00000 -0.00000 2.06299 R2 2.91009 -0.00000 0.00000 -0.00000 -0.00000 2.91009 R3 2.06190 0.00000 0.00000 0.00000 0.00000 2.06190 R4 2.06441 0.00000 -0.00000 0.00000 0.00000 2.06441 R5 2.06299 -0.00000 -0.00000 0.00000 -0.00000 2.06299 R6 2.06190 0.00000 0.00000 0.00000 0.00000 2.06190 R7 2.06441 0.00000 -0.00000 0.00000 0.00000 2.06441 A1 1.94929 -0.00000 0.00000 0.00002 0.00002 1.94931 A2 1.88629 -0.00068 -0.00000 -0.00000 -0.00001 1.88628 A3 1.85412 0.00070 0.00000 -0.00000 0.00000 1.85412 A4 1.95627 -0.00037 -0.00000 -0.00000 -0.00000 1.95627 A5 1.94277 0.00037 0.00000 -0.00000 0.00000 1.94277 A6 1.87013 0.00000 -0.00000 -0.00002 -0.00002 1.87011 A7 1.94929 -0.00000 0.00000 0.00002 0.00002 1.94931 A8 1.95627 -0.00037 -0.00000 -0.00000 -0.00000 1.95627 A9 1.94277 0.00037 0.00000 -0.00000 0.00000 1.94277 A10 1.88629 -0.00068 -0.00000 -0.00000 -0.00001 1.88629 A11 1.85411 0.00070 0.00000 -0.00000 0.00000 1.85412 A12 1.87012 0.00000 -0.00000 -0.00002 -0.00002 1.87010 D1 0.27925 0.00208 -0.00000 0.00000 0.00000 0.27925 D2 2.39892 0.00094 -0.00001 0.00001 0.00001 2.39893 D3 -1.79000 0.00094 -0.00001 -0.00001 -0.00002 -1.79001 D4 2.39892 0.00094 -0.00001 0.00001 0.00001 2.39893 D5 -1.76460 -0.00021 -0.00001 0.00003 0.00002 -1.76458 D6 0.32967 -0.00020 -0.00001 0.00000 -0.00001 0.32966 D7 -1.78999 0.00094 -0.00001 -0.00001 -0.00002 -1.79001 D8 0.32968 -0.00020 -0.00001 0.00000 -0.00001 0.32967 D9 2.42395 -0.00019 -0.00001 -0.00002 -0.00004 2.42391 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000042 0.001800 YES RMS Displacement 0.000014 0.001200 YES Predicted change in Energy=-6.117821D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0917 -DE/DX = 0.0 ! ! R2 R(2,3) 1.54 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0911 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0924 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0917 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0911 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0924 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.686 -DE/DX = 0.0 ! ! A2 A(1,2,5) 108.0765 -DE/DX = -0.0007 ! ! A3 A(1,2,6) 106.2331 -DE/DX = 0.0007 ! ! A4 A(3,2,5) 112.086 -DE/DX = -0.0004 ! ! A5 A(3,2,6) 111.3123 -DE/DX = 0.0004 ! ! A6 A(5,2,6) 107.1503 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.686 -DE/DX = 0.0 ! ! A8 A(2,3,7) 112.086 -DE/DX = -0.0004 ! ! A9 A(2,3,8) 111.3126 -DE/DX = 0.0004 ! ! A10 A(4,3,7) 108.0766 -DE/DX = -0.0007 ! ! A11 A(4,3,8) 106.2329 -DE/DX = 0.0007 ! ! A12 A(7,3,8) 107.1499 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 15.9998 -DE/DX = 0.0021 ! ! D2 D(1,2,3,7) 137.448 -DE/DX = 0.0009 ! ! D3 D(1,2,3,8) -102.5592 -DE/DX = 0.0009 ! ! D4 D(5,2,3,4) 137.4479 -DE/DX = 0.0009 ! ! D5 D(5,2,3,7) -101.104 -DE/DX = -0.0002 ! ! D6 D(5,2,3,8) 18.8889 -DE/DX = -0.0002 ! ! D7 D(6,2,3,4) -102.5591 -DE/DX = 0.0009 ! ! D8 D(6,2,3,7) 18.889 -DE/DX = -0.0002 ! ! D9 D(6,2,3,8) 138.8819 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00068184 RMS(Int)= 0.00126439 Iteration 2 RMS(Cart)= 0.00000156 RMS(Int)= 0.00126439 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126439 Iteration 1 RMS(Cart)= 0.00040048 RMS(Int)= 0.00074255 Iteration 2 RMS(Cart)= 0.00023527 RMS(Int)= 0.00082765 Iteration 3 RMS(Cart)= 0.00013821 RMS(Int)= 0.00094240 Iteration 4 RMS(Cart)= 0.00008119 RMS(Int)= 0.00102490 Iteration 5 RMS(Cart)= 0.00004769 RMS(Int)= 0.00107731 Iteration 6 RMS(Cart)= 0.00002802 RMS(Int)= 0.00110925 Iteration 7 RMS(Cart)= 0.00001646 RMS(Int)= 0.00112838 Iteration 8 RMS(Cart)= 0.00000967 RMS(Int)= 0.00113973 Iteration 9 RMS(Cart)= 0.00000568 RMS(Int)= 0.00114644 Iteration 10 RMS(Cart)= 0.00000334 RMS(Int)= 0.00115039 Iteration 11 RMS(Cart)= 0.00000196 RMS(Int)= 0.00115272 Iteration 12 RMS(Cart)= 0.00000115 RMS(Int)= 0.00115409 Iteration 13 RMS(Cart)= 0.00000068 RMS(Int)= 0.00115489 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.000210 -0.152736 0.011335 2 6 0 0.000903 -0.004711 1.092939 3 6 0 1.430816 0.004711 1.664524 4 1 0 2.177197 0.152735 0.881719 5 1 0 -0.612602 -0.788699 1.539595 6 1 0 -0.507390 0.945012 1.274844 7 1 0 1.567382 0.788698 2.411009 8 1 0 1.673665 -0.945009 2.146687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091687 0.000000 3 C 2.192181 1.539951 0.000000 4 H 2.364737 2.192181 1.091686 0.000000 5 H 1.764951 1.091113 2.195601 3.016965 0.000000 6 H 1.748924 1.092439 2.189214 2.826527 1.756962 7 H 3.016965 2.195601 1.091112 1.764951 2.828405 8 H 2.826531 2.189218 1.092440 1.748923 2.370656 6 7 8 6 H 0.000000 7 H 2.370650 0.000000 8 H 3.014844 1.756958 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.2200111 19.6967382 19.6813473 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0750413363 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.70D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000085 0.001101 -0.000213 Rot= 1.000000 -0.000092 -0.000000 0.000230 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8549283207 A.U. after 5 cycles NFock= 5 Conv=0.79D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000110827 -0.002292738 0.000307578 2 6 0.000108062 0.003280752 -0.000292199 3 6 0.000123137 -0.003280759 -0.000286147 4 1 -0.000131714 0.002292818 0.000299273 5 1 -0.000107706 0.000053578 0.000133139 6 1 0.000127526 -0.000000287 -0.000141776 7 1 -0.000013805 -0.000053623 0.000170787 8 1 0.000005326 0.000000259 -0.000190655 ------------------------------------------------------------------- Cartesian Forces: Max 0.003280759 RMS 0.001165215 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001788319 RMS 0.000530249 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 34 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01126 0.05238 0.05303 0.05368 0.15984 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16739 Eigenvalues --- 0.28254 0.34627 0.34636 0.34636 0.34636 Eigenvalues --- 0.34637 0.356921000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.10577122D-06 EMin= 1.12566446D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00344763 RMS(Int)= 0.00000953 Iteration 2 RMS(Cart)= 0.00000927 RMS(Int)= 0.00000214 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000214 Iteration 1 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06299 0.00001 0.00000 0.00002 0.00002 2.06301 R2 2.91009 -0.00002 0.00000 -0.00030 -0.00030 2.90979 R3 2.06190 0.00008 0.00000 0.00000 0.00000 2.06191 R4 2.06441 -0.00008 0.00000 0.00005 0.00005 2.06447 R5 2.06299 0.00001 0.00000 0.00002 0.00002 2.06301 R6 2.06190 0.00008 0.00000 0.00000 0.00000 2.06190 R7 2.06441 -0.00008 0.00000 0.00005 0.00005 2.06447 A1 1.94929 -0.00000 0.00000 -0.00009 -0.00009 1.94920 A2 1.88344 -0.00057 0.00000 0.00327 0.00327 1.88671 A3 1.85707 0.00059 0.00000 -0.00320 -0.00320 1.85387 A4 1.95471 -0.00026 0.00000 0.00163 0.00162 1.95633 A5 1.94433 0.00024 0.00000 -0.00178 -0.00178 1.94255 A6 1.87012 0.00001 0.00000 0.00008 0.00008 1.87020 A7 1.94929 -0.00000 0.00000 -0.00009 -0.00009 1.94920 A8 1.95471 -0.00026 0.00000 0.00163 0.00162 1.95633 A9 1.94434 0.00024 0.00000 -0.00178 -0.00178 1.94256 A10 1.88344 -0.00057 0.00000 0.00327 0.00327 1.88671 A11 1.85707 0.00059 0.00000 -0.00320 -0.00320 1.85386 A12 1.87011 0.00001 0.00000 0.00008 0.00008 1.87020 D1 0.28797 0.00179 0.00000 0.00000 0.00000 0.28798 D2 2.40285 0.00087 0.00000 0.00531 0.00532 2.40817 D3 -1.78605 0.00087 0.00000 0.00530 0.00530 -1.78075 D4 2.40285 0.00087 0.00000 0.00531 0.00532 2.40817 D5 -1.76546 -0.00006 0.00000 0.01063 0.01063 -1.75483 D6 0.32883 -0.00005 0.00000 0.01061 0.01061 0.33944 D7 -1.78605 0.00087 0.00000 0.00530 0.00530 -1.78075 D8 0.32883 -0.00005 0.00000 0.01061 0.01061 0.33944 D9 2.42311 -0.00004 0.00000 0.01060 0.01060 2.43371 Item Value Threshold Converged? Maximum Force 0.000123 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.008104 0.001800 NO RMS Displacement 0.003448 0.001200 NO Predicted change in Energy=-3.563239D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000099 -0.154731 0.011712 2 6 0 0.000881 -0.006016 1.093232 3 6 0 1.430630 0.006017 1.664751 4 1 0 2.176713 0.154730 0.881779 5 1 0 -0.614323 -0.786765 1.543214 6 1 0 -0.505473 0.945603 1.270748 7 1 0 1.566134 0.786765 2.414817 8 1 0 1.675100 -0.945601 2.142399 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091697 0.000000 3 C 2.191985 1.539793 0.000000 4 H 2.364409 2.191985 1.091697 0.000000 5 H 1.767054 1.091113 2.196613 3.018906 0.000000 6 H 1.746858 1.092468 2.187820 2.823278 1.757039 7 H 3.018906 2.196613 1.091113 1.767054 2.826673 8 H 2.823283 2.187825 1.092468 1.746856 2.371858 6 7 8 6 H 0.000000 7 H 2.371852 0.000000 8 H 3.015183 1.757036 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.2141929 19.7025810 19.6829592 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0769555707 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.70D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000109 -0.001212 0.000273 Rot= 1.000000 0.000101 0.000000 -0.000253 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8549318741 A.U. after 6 cycles NFock= 6 Conv=0.26D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000125900 -0.002657850 0.000365570 2 6 0.000119365 0.004050745 -0.000370295 3 6 0.000168773 -0.004050758 -0.000350526 4 1 -0.000160781 0.002657939 0.000351667 5 1 -0.000001099 0.000000615 0.000000042 6 1 -0.000001348 -0.000000464 0.000001040 7 1 0.000000721 -0.000000663 0.000000870 8 1 0.000000268 0.000000437 0.000001633 ------------------------------------------------------------------- Cartesian Forces: Max 0.004050758 RMS 0.001407535 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002124523 RMS 0.000625079 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 34 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.55D-06 DEPred=-3.56D-06 R= 9.97D-01 TightC=F SS= 1.41D+00 RLast= 2.48D-02 DXNew= 5.0454D-01 7.4502D-02 Trust test= 9.97D-01 RLast= 2.48D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01130 0.05221 0.05303 0.05387 0.15981 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16739 Eigenvalues --- 0.28253 0.34626 0.34636 0.34636 0.34636 Eigenvalues --- 0.34637 0.356921000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.12954786D-02 Quartic linear search produced a step of -0.00100. Iteration 1 RMS(Cart)= 0.00001411 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06301 -0.00000 -0.00000 0.00000 -0.00000 2.06301 R2 2.90979 -0.00000 0.00000 -0.00000 -0.00000 2.90978 R3 2.06191 0.00000 -0.00000 0.00000 0.00000 2.06191 R4 2.06447 0.00000 -0.00000 0.00000 0.00000 2.06447 R5 2.06301 -0.00000 -0.00000 0.00000 -0.00000 2.06301 R6 2.06190 0.00000 -0.00000 0.00000 0.00000 2.06191 R7 2.06447 0.00000 -0.00000 0.00000 0.00000 2.06447 A1 1.94920 -0.00000 0.00000 0.00002 0.00002 1.94922 A2 1.88671 -0.00069 -0.00000 -0.00000 -0.00001 1.88670 A3 1.85387 0.00072 0.00000 -0.00000 0.00000 1.85387 A4 1.95633 -0.00038 -0.00000 -0.00000 -0.00000 1.95633 A5 1.94255 0.00038 0.00000 -0.00000 0.00000 1.94256 A6 1.87020 0.00000 -0.00000 -0.00002 -0.00002 1.87018 A7 1.94920 -0.00000 0.00000 0.00002 0.00002 1.94922 A8 1.95633 -0.00038 -0.00000 -0.00000 -0.00000 1.95633 A9 1.94256 0.00038 0.00000 -0.00000 0.00000 1.94256 A10 1.88671 -0.00069 -0.00000 -0.00000 -0.00001 1.88670 A11 1.85386 0.00072 0.00000 -0.00000 0.00000 1.85386 A12 1.87020 0.00000 -0.00000 -0.00002 -0.00002 1.87018 D1 0.28798 0.00212 -0.00000 0.00000 0.00000 0.28798 D2 2.40817 0.00096 -0.00001 0.00001 0.00001 2.40818 D3 -1.78075 0.00096 -0.00001 -0.00001 -0.00002 -1.78077 D4 2.40817 0.00096 -0.00001 0.00001 0.00001 2.40817 D5 -1.75483 -0.00021 -0.00001 0.00003 0.00002 -1.75481 D6 0.33944 -0.00020 -0.00001 0.00000 -0.00001 0.33943 D7 -1.78075 0.00096 -0.00001 -0.00001 -0.00002 -1.78077 D8 0.33944 -0.00020 -0.00001 0.00000 -0.00001 0.33943 D9 2.43371 -0.00020 -0.00001 -0.00002 -0.00004 2.43367 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000043 0.001800 YES RMS Displacement 0.000014 0.001200 YES Predicted change in Energy=-6.247156D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0917 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5398 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0911 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0925 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0917 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0911 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0925 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.6808 -DE/DX = 0.0 ! ! A2 A(1,2,5) 108.1004 -DE/DX = -0.0007 ! ! A3 A(1,2,6) 106.2187 -DE/DX = 0.0007 ! ! A4 A(3,2,5) 112.0897 -DE/DX = -0.0004 ! ! A5 A(3,2,6) 111.3001 -DE/DX = 0.0004 ! ! A6 A(5,2,6) 107.1547 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.6808 -DE/DX = 0.0 ! ! A8 A(2,3,7) 112.0897 -DE/DX = -0.0004 ! ! A9 A(2,3,8) 111.3005 -DE/DX = 0.0004 ! ! A10 A(4,3,7) 108.1004 -DE/DX = -0.0007 ! ! A11 A(4,3,8) 106.2186 -DE/DX = 0.0007 ! ! A12 A(7,3,8) 107.1544 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 16.4998 -DE/DX = 0.0021 ! ! D2 D(1,2,3,7) 137.9778 -DE/DX = 0.001 ! ! D3 D(1,2,3,8) -102.0295 -DE/DX = 0.001 ! ! D4 D(5,2,3,4) 137.9777 -DE/DX = 0.001 ! ! D5 D(5,2,3,7) -100.5443 -DE/DX = -0.0002 ! ! D6 D(5,2,3,8) 19.4483 -DE/DX = -0.0002 ! ! D7 D(6,2,3,4) -102.0295 -DE/DX = 0.001 ! ! D8 D(6,2,3,7) 19.4485 -DE/DX = -0.0002 ! ! D9 D(6,2,3,8) 139.4411 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00068210 RMS(Int)= 0.00126441 Iteration 2 RMS(Cart)= 0.00000156 RMS(Int)= 0.00126441 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126441 Iteration 1 RMS(Cart)= 0.00040065 RMS(Int)= 0.00074259 Iteration 2 RMS(Cart)= 0.00023538 RMS(Int)= 0.00082770 Iteration 3 RMS(Cart)= 0.00013828 RMS(Int)= 0.00094246 Iteration 4 RMS(Cart)= 0.00008123 RMS(Int)= 0.00102497 Iteration 5 RMS(Cart)= 0.00004772 RMS(Int)= 0.00107739 Iteration 6 RMS(Cart)= 0.00002803 RMS(Int)= 0.00110934 Iteration 7 RMS(Cart)= 0.00001647 RMS(Int)= 0.00112847 Iteration 8 RMS(Cart)= 0.00000967 RMS(Int)= 0.00113982 Iteration 9 RMS(Cart)= 0.00000568 RMS(Int)= 0.00114653 Iteration 10 RMS(Cart)= 0.00000334 RMS(Int)= 0.00115049 Iteration 11 RMS(Cart)= 0.00000196 RMS(Int)= 0.00115282 Iteration 12 RMS(Cart)= 0.00000115 RMS(Int)= 0.00115418 Iteration 13 RMS(Cart)= 0.00000068 RMS(Int)= 0.00115499 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.000249 -0.157303 0.012024 2 6 0 0.000957 -0.004830 1.093021 3 6 0 1.430720 0.004830 1.664545 4 1 0 2.176751 0.157302 0.882245 5 1 0 -0.613922 -0.785715 1.543211 6 1 0 -0.505580 0.946670 1.270660 7 1 0 1.565845 0.785714 2.414539 8 1 0 1.675238 -0.946667 2.142408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091698 0.000000 3 C 2.191983 1.539791 0.000000 4 H 2.365500 2.191983 1.091697 0.000000 5 H 1.765228 1.091114 2.195506 3.018942 0.000000 6 H 1.748793 1.092468 2.188942 2.822918 1.757037 7 H 3.018942 2.195505 1.091113 1.765228 2.824887 8 H 2.822923 2.188947 1.092469 1.748792 2.371750 6 7 8 6 H 0.000000 7 H 2.371744 0.000000 8 H 3.016726 1.757033 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.2129670 19.7009166 19.6846701 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0768759691 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.70D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000088 0.001101 -0.000219 Rot= 1.000000 -0.000092 -0.000000 0.000230 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8549737020 A.U. after 5 cycles NFock= 5 Conv=0.80D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000116996 -0.002345537 0.000324479 2 6 0.000113869 0.003361383 -0.000308808 3 6 0.000130384 -0.003361392 -0.000302192 4 1 -0.000138901 0.002345634 0.000315752 5 1 -0.000107389 0.000054216 0.000132821 6 1 0.000127741 -0.000001224 -0.000141650 7 1 -0.000013806 -0.000054271 0.000170337 8 1 0.000005099 0.000001192 -0.000190738 ------------------------------------------------------------------- Cartesian Forces: Max 0.003361392 RMS 0.001193613 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001831685 RMS 0.000542927 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 35 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01130 0.05238 0.05304 0.05370 0.15984 Eigenvalues --- 0.16000 0.16000 0.16000 0.16003 0.16739 Eigenvalues --- 0.28253 0.34626 0.34636 0.34636 0.34636 Eigenvalues --- 0.34637 0.356921000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.07345996D-06 EMin= 1.12951353D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00343429 RMS(Int)= 0.00000945 Iteration 2 RMS(Cart)= 0.00000920 RMS(Int)= 0.00000213 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000213 Iteration 1 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06301 0.00001 0.00000 0.00002 0.00002 2.06303 R2 2.90978 -0.00003 0.00000 -0.00030 -0.00030 2.90948 R3 2.06191 0.00008 0.00000 0.00000 0.00000 2.06191 R4 2.06447 -0.00008 0.00000 0.00005 0.00005 2.06452 R5 2.06301 0.00001 0.00000 0.00002 0.00002 2.06303 R6 2.06191 0.00008 0.00000 0.00000 0.00000 2.06191 R7 2.06447 -0.00008 0.00000 0.00005 0.00005 2.06452 A1 1.94920 -0.00000 0.00000 -0.00009 -0.00009 1.94911 A2 1.88386 -0.00059 0.00000 0.00326 0.00325 1.88711 A3 1.85682 0.00061 0.00000 -0.00319 -0.00319 1.85363 A4 1.95477 -0.00027 0.00000 0.00162 0.00162 1.95639 A5 1.94412 0.00025 0.00000 -0.00178 -0.00178 1.94235 A6 1.87020 0.00001 0.00000 0.00008 0.00008 1.87028 A7 1.94920 -0.00000 0.00000 -0.00009 -0.00009 1.94911 A8 1.95477 -0.00027 0.00000 0.00162 0.00162 1.95639 A9 1.94413 0.00025 0.00000 -0.00178 -0.00178 1.94235 A10 1.88386 -0.00059 0.00000 0.00326 0.00325 1.88711 A11 1.85682 0.00061 0.00000 -0.00319 -0.00319 1.85363 A12 1.87019 0.00001 0.00000 0.00008 0.00008 1.87028 D1 0.29670 0.00183 0.00000 0.00000 0.00000 0.29670 D2 2.41210 0.00089 0.00000 0.00529 0.00529 2.41739 D3 -1.77681 0.00089 0.00000 0.00528 0.00528 -1.77153 D4 2.41210 0.00089 0.00000 0.00529 0.00529 2.41739 D5 -1.75569 -0.00006 0.00000 0.01058 0.01059 -1.74511 D6 0.33859 -0.00005 0.00000 0.01057 0.01057 0.34916 D7 -1.77681 0.00089 0.00000 0.00528 0.00528 -1.77153 D8 0.33859 -0.00005 0.00000 0.01057 0.01057 0.34916 D9 2.43287 -0.00005 0.00000 0.01056 0.01055 2.44342 Item Value Threshold Converged? Maximum Force 0.000123 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.008080 0.001800 NO RMS Displacement 0.003435 0.001200 NO Predicted change in Energy=-3.547286D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000066 -0.159289 0.012409 2 6 0 0.000934 -0.006129 1.093320 3 6 0 1.430531 0.006130 1.664779 4 1 0 2.176256 0.159288 0.882307 5 1 0 -0.615636 -0.783771 1.546804 6 1 0 -0.503667 0.947238 1.266577 7 1 0 1.564610 0.783770 2.418323 8 1 0 1.676667 -0.947235 2.138132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091708 0.000000 3 C 2.191784 1.539630 0.000000 4 H 2.365167 2.191783 1.091708 0.000000 5 H 1.767324 1.091115 2.196510 3.020857 0.000000 6 H 1.746735 1.092497 2.187549 2.819666 1.757115 7 H 3.020857 2.196510 1.091115 1.767324 2.823155 8 H 2.819671 2.187554 1.092497 1.746734 2.372982 6 7 8 6 H 0.000000 7 H 2.372976 0.000000 8 H 3.017034 1.757112 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.2070426 19.7068797 19.6862981 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0788250605 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.70D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000112 -0.001206 0.000280 Rot= 1.000000 0.000101 0.000000 -0.000252 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8549772393 A.U. after 6 cycles NFock= 6 Conv=0.27D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000132418 -0.002708461 0.000383899 2 6 0.000125461 0.004127702 -0.000388782 3 6 0.000177105 -0.004127716 -0.000368131 4 1 -0.000168701 0.002708566 0.000369422 5 1 -0.000001102 0.000000622 0.000000028 6 1 -0.000001375 -0.000000487 0.000001062 7 1 0.000000743 -0.000000681 0.000000862 8 1 0.000000288 0.000000455 0.000001640 ------------------------------------------------------------------- Cartesian Forces: Max 0.004127716 RMS 0.001434859 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002166356 RMS 0.000637404 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 35 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.54D-06 DEPred=-3.55D-06 R= 9.97D-01 TightC=F SS= 1.41D+00 RLast= 2.47D-02 DXNew= 5.0454D-01 7.4200D-02 Trust test= 9.97D-01 RLast= 2.47D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01133 0.05220 0.05304 0.05389 0.15980 Eigenvalues --- 0.16000 0.16000 0.16000 0.16003 0.16739 Eigenvalues --- 0.28252 0.34626 0.34636 0.34636 0.34636 Eigenvalues --- 0.34638 0.356921000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13346962D-02 Quartic linear search produced a step of -0.00102. Iteration 1 RMS(Cart)= 0.00001436 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06303 -0.00000 -0.00000 0.00000 -0.00000 2.06303 R2 2.90948 -0.00000 0.00000 -0.00000 -0.00000 2.90948 R3 2.06191 0.00000 -0.00000 0.00000 0.00000 2.06191 R4 2.06452 0.00000 -0.00000 0.00000 0.00000 2.06452 R5 2.06303 -0.00000 -0.00000 0.00000 -0.00000 2.06303 R6 2.06191 0.00000 -0.00000 0.00000 0.00000 2.06191 R7 2.06452 0.00000 -0.00000 0.00000 0.00000 2.06452 A1 1.94911 -0.00000 0.00000 0.00002 0.00002 1.94913 A2 1.88711 -0.00071 -0.00000 -0.00000 -0.00001 1.88711 A3 1.85363 0.00073 0.00000 -0.00000 0.00000 1.85363 A4 1.95639 -0.00039 -0.00000 -0.00000 -0.00000 1.95639 A5 1.94235 0.00039 0.00000 -0.00000 0.00000 1.94235 A6 1.87028 0.00000 -0.00000 -0.00002 -0.00002 1.87026 A7 1.94911 -0.00000 0.00000 0.00002 0.00002 1.94913 A8 1.95639 -0.00039 -0.00000 -0.00000 -0.00000 1.95639 A9 1.94235 0.00039 0.00000 -0.00000 0.00000 1.94235 A10 1.88711 -0.00071 -0.00000 -0.00000 -0.00001 1.88711 A11 1.85363 0.00073 0.00000 -0.00000 0.00000 1.85363 A12 1.87028 0.00000 -0.00000 -0.00002 -0.00002 1.87026 D1 0.29670 0.00217 -0.00000 0.00000 0.00000 0.29670 D2 2.41739 0.00097 -0.00001 0.00001 0.00001 2.41740 D3 -1.77153 0.00098 -0.00001 -0.00001 -0.00002 -1.77155 D4 2.41739 0.00097 -0.00001 0.00001 0.00001 2.41740 D5 -1.74511 -0.00022 -0.00001 0.00003 0.00002 -1.74509 D6 0.34916 -0.00021 -0.00001 0.00000 -0.00001 0.34915 D7 -1.77153 0.00098 -0.00001 -0.00001 -0.00002 -1.77155 D8 0.34916 -0.00021 -0.00001 0.00000 -0.00001 0.34915 D9 2.44342 -0.00020 -0.00001 -0.00003 -0.00004 2.44339 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000044 0.001800 YES RMS Displacement 0.000014 0.001200 YES Predicted change in Energy=-6.371581D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0917 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5396 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0911 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0925 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0917 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0911 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0925 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.6756 -DE/DX = 0.0 ! ! A2 A(1,2,5) 108.1236 -DE/DX = -0.0007 ! ! A3 A(1,2,6) 106.2052 -DE/DX = 0.0007 ! ! A4 A(3,2,5) 112.0929 -DE/DX = -0.0004 ! ! A5 A(3,2,6) 111.2882 -DE/DX = 0.0004 ! ! A6 A(5,2,6) 107.1593 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.6756 -DE/DX = 0.0 ! ! A8 A(2,3,7) 112.0929 -DE/DX = -0.0004 ! ! A9 A(2,3,8) 111.2885 -DE/DX = 0.0004 ! ! A10 A(4,3,7) 108.1236 -DE/DX = -0.0007 ! ! A11 A(4,3,8) 106.2051 -DE/DX = 0.0007 ! ! A12 A(7,3,8) 107.159 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 16.9998 -DE/DX = 0.0022 ! ! D2 D(1,2,3,7) 138.5064 -DE/DX = 0.001 ! ! D3 D(1,2,3,8) -101.5011 -DE/DX = 0.001 ! ! D4 D(5,2,3,4) 138.5063 -DE/DX = 0.001 ! ! D5 D(5,2,3,7) -99.9872 -DE/DX = -0.0002 ! ! D6 D(5,2,3,8) 20.0053 -DE/DX = -0.0002 ! ! D7 D(6,2,3,4) -101.5011 -DE/DX = 0.001 ! ! D8 D(6,2,3,7) 20.0055 -DE/DX = -0.0002 ! ! D9 D(6,2,3,8) 139.9979 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00068237 RMS(Int)= 0.00126444 Iteration 2 RMS(Cart)= 0.00000156 RMS(Int)= 0.00126444 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126444 Iteration 1 RMS(Cart)= 0.00040083 RMS(Int)= 0.00074264 Iteration 2 RMS(Cart)= 0.00023549 RMS(Int)= 0.00082775 Iteration 3 RMS(Cart)= 0.00013835 RMS(Int)= 0.00094251 Iteration 4 RMS(Cart)= 0.00008128 RMS(Int)= 0.00102504 Iteration 5 RMS(Cart)= 0.00004775 RMS(Int)= 0.00107747 Iteration 6 RMS(Cart)= 0.00002805 RMS(Int)= 0.00110942 Iteration 7 RMS(Cart)= 0.00001648 RMS(Int)= 0.00112856 Iteration 8 RMS(Cart)= 0.00000968 RMS(Int)= 0.00113992 Iteration 9 RMS(Cart)= 0.00000569 RMS(Int)= 0.00114663 Iteration 10 RMS(Cart)= 0.00000334 RMS(Int)= 0.00115059 Iteration 11 RMS(Cart)= 0.00000196 RMS(Int)= 0.00115292 Iteration 12 RMS(Cart)= 0.00000115 RMS(Int)= 0.00115428 Iteration 13 RMS(Cart)= 0.00000068 RMS(Int)= 0.00115509 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.000293 -0.161859 0.012731 2 6 0 0.001013 -0.004944 1.093103 3 6 0 1.430623 0.004944 1.664567 4 1 0 2.176295 0.161859 0.882787 5 1 0 -0.615229 -0.782721 1.546801 6 1 0 -0.503771 0.948304 1.266486 7 1 0 1.564317 0.782720 2.418040 8 1 0 1.676805 -0.948301 2.138138 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091709 0.000000 3 C 2.191782 1.539628 0.000000 4 H 2.366289 2.191782 1.091709 0.000000 5 H 1.765499 1.091116 2.195403 3.020885 0.000000 6 H 1.748672 1.092497 2.188671 2.819304 1.757113 7 H 3.020885 2.195403 1.091115 1.765499 2.821362 8 H 2.819309 2.188676 1.092497 1.748671 2.372871 6 7 8 6 H 0.000000 7 H 2.372865 0.000000 8 H 3.018576 1.757109 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.2057930 19.7051627 19.6880567 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0787423204 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.70D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000090 0.001100 -0.000225 Rot= 1.000000 -0.000092 -0.000000 0.000230 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8550199519 A.U. after 5 cycles NFock= 5 Conv=0.82D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000123233 -0.002396042 0.000341499 2 6 0.000119741 0.003438513 -0.000325548 3 6 0.000137673 -0.003438524 -0.000318377 4 1 -0.000146122 0.002396157 0.000332365 5 1 -0.000107075 0.000054847 0.000132501 6 1 0.000127950 -0.000002160 -0.000141516 7 1 -0.000013804 -0.000054913 0.000169889 8 1 0.000004870 0.000002123 -0.000190813 ------------------------------------------------------------------- Cartesian Forces: Max 0.003438524 RMS 0.001220837 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001873306 RMS 0.000555100 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 36 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01133 0.05237 0.05304 0.05373 0.15983 Eigenvalues --- 0.16000 0.16000 0.16000 0.16003 0.16739 Eigenvalues --- 0.28252 0.34626 0.34636 0.34636 0.34636 Eigenvalues --- 0.34638 0.356921000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.04078437D-06 EMin= 1.13343369D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00342081 RMS(Int)= 0.00000938 Iteration 2 RMS(Cart)= 0.00000913 RMS(Int)= 0.00000211 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000211 Iteration 1 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06303 0.00001 0.00000 0.00002 0.00002 2.06305 R2 2.90948 -0.00003 0.00000 -0.00031 -0.00031 2.90917 R3 2.06191 0.00008 0.00000 0.00000 0.00000 2.06191 R4 2.06452 -0.00008 0.00000 0.00005 0.00005 2.06457 R5 2.06303 0.00001 0.00000 0.00002 0.00002 2.06305 R6 2.06191 0.00008 0.00000 0.00000 0.00000 2.06191 R7 2.06452 -0.00008 0.00000 0.00005 0.00005 2.06457 A1 1.94911 -0.00000 0.00000 -0.00009 -0.00009 1.94901 A2 1.88427 -0.00060 0.00000 0.00324 0.00324 1.88751 A3 1.85659 0.00062 0.00000 -0.00317 -0.00318 1.85341 A4 1.95483 -0.00027 0.00000 0.00161 0.00161 1.95644 A5 1.94391 0.00026 0.00000 -0.00177 -0.00177 1.94214 A6 1.87028 0.00001 0.00000 0.00008 0.00009 1.87036 A7 1.94911 -0.00000 0.00000 -0.00009 -0.00009 1.94901 A8 1.95483 -0.00027 0.00000 0.00161 0.00161 1.95644 A9 1.94392 0.00026 0.00000 -0.00177 -0.00177 1.94215 A10 1.88427 -0.00060 0.00000 0.00324 0.00324 1.88751 A11 1.85658 0.00062 0.00000 -0.00317 -0.00318 1.85341 A12 1.87027 0.00001 0.00000 0.00008 0.00009 1.87036 D1 0.30543 0.00187 0.00000 0.00000 0.00000 0.30543 D2 2.42132 0.00090 0.00000 0.00527 0.00527 2.42660 D3 -1.76758 0.00091 0.00000 0.00526 0.00526 -1.76233 D4 2.42132 0.00090 0.00000 0.00527 0.00527 2.42659 D5 -1.74597 -0.00007 0.00000 0.01054 0.01054 -1.73542 D6 0.34831 -0.00006 0.00000 0.01053 0.01053 0.35884 D7 -1.76758 0.00091 0.00000 0.00526 0.00526 -1.76233 D8 0.34831 -0.00006 0.00000 0.01053 0.01053 0.35884 D9 2.44259 -0.00005 0.00000 0.01051 0.01051 2.45310 Item Value Threshold Converged? Maximum Force 0.000123 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.008057 0.001800 NO RMS Displacement 0.003421 0.001200 NO Predicted change in Energy=-3.531143D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000030 -0.163836 0.013126 2 6 0 0.000989 -0.006237 1.093410 3 6 0 1.430430 0.006237 1.664806 4 1 0 2.175789 0.163836 0.882851 5 1 0 -0.616936 -0.780767 1.550367 6 1 0 -0.501863 0.948848 1.262417 7 1 0 1.563096 0.780766 2.421801 8 1 0 1.678227 -0.948846 2.133874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091720 0.000000 3 C 2.191579 1.539465 0.000000 4 H 2.365950 2.191579 1.091719 0.000000 5 H 1.767587 1.091118 2.196401 3.022775 0.000000 6 H 1.746623 1.092525 2.187278 2.816049 1.757193 7 H 3.022775 2.196401 1.091117 1.767587 2.819631 8 H 2.816054 2.187283 1.092526 1.746621 2.374133 6 7 8 6 H 0.000000 7 H 2.374126 0.000000 8 H 3.018853 1.757189 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.1997677 19.7112415 19.6896981 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0807243757 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.70D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000114 -0.001201 0.000287 Rot= 1.000000 0.000100 0.000000 -0.000251 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8550234730 A.U. after 6 cycles NFock= 6 Conv=0.27D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000138996 -0.002756752 0.000402322 2 6 0.000131625 0.004201114 -0.000407357 3 6 0.000185447 -0.004201128 -0.000385849 4 1 -0.000176643 0.002756873 0.000387285 5 1 -0.000001104 0.000000629 0.000000015 6 1 -0.000001400 -0.000000510 0.000001084 7 1 0.000000763 -0.000000699 0.000000854 8 1 0.000000307 0.000000472 0.000001645 ------------------------------------------------------------------- Cartesian Forces: Max 0.004201128 RMS 0.001460990 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002206426 RMS 0.000649213 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 36 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.52D-06 DEPred=-3.53D-06 R= 9.97D-01 TightC=F SS= 1.41D+00 RLast= 2.46D-02 DXNew= 5.0454D-01 7.3895D-02 Trust test= 9.97D-01 RLast= 2.46D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01137 0.05219 0.05305 0.05391 0.15980 Eigenvalues --- 0.16000 0.16000 0.16000 0.16003 0.16739 Eigenvalues --- 0.28251 0.34626 0.34636 0.34636 0.34636 Eigenvalues --- 0.34638 0.356921000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13745883D-02 Quartic linear search produced a step of -0.00104. Iteration 1 RMS(Cart)= 0.00001459 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06305 -0.00000 -0.00000 -0.00000 -0.00000 2.06305 R2 2.90917 -0.00000 0.00000 -0.00000 -0.00000 2.90916 R3 2.06191 0.00000 -0.00000 0.00000 0.00000 2.06191 R4 2.06457 0.00000 -0.00000 0.00000 0.00000 2.06457 R5 2.06305 -0.00000 -0.00000 -0.00000 -0.00000 2.06305 R6 2.06191 0.00000 -0.00000 0.00000 0.00000 2.06191 R7 2.06457 0.00000 -0.00000 0.00000 0.00000 2.06457 A1 1.94901 -0.00000 0.00000 0.00003 0.00003 1.94904 A2 1.88751 -0.00072 -0.00000 -0.00000 -0.00001 1.88750 A3 1.85341 0.00075 0.00000 -0.00000 0.00000 1.85341 A4 1.95644 -0.00039 -0.00000 -0.00000 -0.00000 1.95644 A5 1.94214 0.00040 0.00000 0.00000 0.00000 1.94214 A6 1.87036 0.00000 -0.00000 -0.00002 -0.00002 1.87034 A7 1.94901 -0.00000 0.00000 0.00003 0.00003 1.94904 A8 1.95644 -0.00039 -0.00000 -0.00000 -0.00000 1.95644 A9 1.94215 0.00040 0.00000 0.00000 0.00000 1.94215 A10 1.88751 -0.00072 -0.00000 -0.00000 -0.00001 1.88750 A11 1.85341 0.00075 0.00000 -0.00000 0.00000 1.85341 A12 1.87036 0.00000 -0.00000 -0.00002 -0.00002 1.87034 D1 0.30543 0.00221 -0.00000 0.00000 0.00000 0.30543 D2 2.42660 0.00099 -0.00001 0.00001 0.00001 2.42660 D3 -1.76233 0.00100 -0.00001 -0.00001 -0.00002 -1.76235 D4 2.42659 0.00099 -0.00001 0.00001 0.00001 2.42660 D5 -1.73542 -0.00022 -0.00001 0.00003 0.00002 -1.73541 D6 0.35884 -0.00021 -0.00001 0.00000 -0.00001 0.35883 D7 -1.76233 0.00100 -0.00001 -0.00001 -0.00002 -1.76235 D8 0.35884 -0.00021 -0.00001 0.00000 -0.00001 0.35883 D9 2.45310 -0.00020 -0.00001 -0.00003 -0.00004 2.45306 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000044 0.001800 YES RMS Displacement 0.000015 0.001200 YES Predicted change in Energy=-6.491042D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0917 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5395 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0911 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0925 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0917 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0911 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0925 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.6702 -DE/DX = 0.0 ! ! A2 A(1,2,5) 108.1461 -DE/DX = -0.0007 ! ! A3 A(1,2,6) 106.1926 -DE/DX = 0.0007 ! ! A4 A(3,2,5) 112.0958 -DE/DX = -0.0004 ! ! A5 A(3,2,6) 111.2765 -DE/DX = 0.0004 ! ! A6 A(5,2,6) 107.1639 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.6702 -DE/DX = 0.0 ! ! A8 A(2,3,7) 112.0958 -DE/DX = -0.0004 ! ! A9 A(2,3,8) 111.2769 -DE/DX = 0.0004 ! ! A10 A(4,3,7) 108.1461 -DE/DX = -0.0007 ! ! A11 A(4,3,8) 106.1925 -DE/DX = 0.0007 ! ! A12 A(7,3,8) 107.1636 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 17.4998 -DE/DX = 0.0022 ! ! D2 D(1,2,3,7) 139.0337 -DE/DX = 0.001 ! ! D3 D(1,2,3,8) -100.974 -DE/DX = 0.001 ! ! D4 D(5,2,3,4) 139.0336 -DE/DX = 0.001 ! ! D5 D(5,2,3,7) -99.4325 -DE/DX = -0.0002 ! ! D6 D(5,2,3,8) 20.5598 -DE/DX = -0.0002 ! ! D7 D(6,2,3,4) -100.9739 -DE/DX = 0.001 ! ! D8 D(6,2,3,7) 20.5599 -DE/DX = -0.0002 ! ! D9 D(6,2,3,8) 140.5522 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00068265 RMS(Int)= 0.00126446 Iteration 2 RMS(Cart)= 0.00000156 RMS(Int)= 0.00126446 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126446 Iteration 1 RMS(Cart)= 0.00040101 RMS(Int)= 0.00074268 Iteration 2 RMS(Cart)= 0.00023561 RMS(Int)= 0.00082780 Iteration 3 RMS(Cart)= 0.00013843 RMS(Int)= 0.00094257 Iteration 4 RMS(Cart)= 0.00008133 RMS(Int)= 0.00102511 Iteration 5 RMS(Cart)= 0.00004778 RMS(Int)= 0.00107755 Iteration 6 RMS(Cart)= 0.00002807 RMS(Int)= 0.00110951 Iteration 7 RMS(Cart)= 0.00001649 RMS(Int)= 0.00112865 Iteration 8 RMS(Cart)= 0.00000969 RMS(Int)= 0.00114001 Iteration 9 RMS(Cart)= 0.00000569 RMS(Int)= 0.00114673 Iteration 10 RMS(Cart)= 0.00000334 RMS(Int)= 0.00115069 Iteration 11 RMS(Cart)= 0.00000196 RMS(Int)= 0.00115302 Iteration 12 RMS(Cart)= 0.00000115 RMS(Int)= 0.00115439 Iteration 13 RMS(Cart)= 0.00000068 RMS(Int)= 0.00115519 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.000340 -0.166405 0.013456 2 6 0 0.001070 -0.005052 1.093186 3 6 0 1.430525 0.005052 1.664588 4 1 0 2.175829 0.166405 0.883345 5 1 0 -0.616523 -0.779718 1.550363 6 1 0 -0.501964 0.949914 1.262324 7 1 0 1.562799 0.779717 2.421513 8 1 0 1.678365 -0.949911 2.133877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091720 0.000000 3 C 2.191577 1.539463 0.000000 4 H 2.367104 2.191577 1.091720 0.000000 5 H 1.765763 1.091118 2.195295 3.022795 0.000000 6 H 1.748561 1.092525 2.188400 2.815686 1.757190 7 H 3.022795 2.195294 1.091118 1.765763 2.817833 8 H 2.815691 2.188405 1.092526 1.748560 2.374019 6 7 8 6 H 0.000000 7 H 2.374012 0.000000 8 H 3.020394 1.757187 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.1984955 19.7094720 19.6915045 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0806385841 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.70D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000093 0.001100 -0.000232 Rot= 1.000000 -0.000092 -0.000000 0.000230 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8550670332 A.U. after 5 cycles NFock= 5 Conv=0.83D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000129528 -0.002444228 0.000358606 2 6 0.000125669 0.003512104 -0.000342386 3 6 0.000144991 -0.003512118 -0.000334672 4 1 -0.000153362 0.002444362 0.000349080 5 1 -0.000106765 0.000055472 0.000132181 6 1 0.000128153 -0.000003093 -0.000141374 7 1 -0.000013799 -0.000055550 0.000169443 8 1 0.000004641 0.000003051 -0.000190879 ------------------------------------------------------------------- Cartesian Forces: Max 0.003512118 RMS 0.001246873 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001913162 RMS 0.000566763 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 37 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01137 0.05236 0.05305 0.05375 0.15983 Eigenvalues --- 0.16000 0.16000 0.16000 0.16003 0.16739 Eigenvalues --- 0.28251 0.34626 0.34636 0.34636 0.34636 Eigenvalues --- 0.34638 0.356911000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.00778522D-06 EMin= 1.13742123D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00340718 RMS(Int)= 0.00000930 Iteration 2 RMS(Cart)= 0.00000905 RMS(Int)= 0.00000209 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000209 Iteration 1 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06305 0.00001 0.00000 0.00002 0.00002 2.06307 R2 2.90916 -0.00003 0.00000 -0.00031 -0.00031 2.90885 R3 2.06191 0.00008 0.00000 0.00001 0.00001 2.06192 R4 2.06457 -0.00008 0.00000 0.00005 0.00005 2.06463 R5 2.06305 0.00001 0.00000 0.00002 0.00002 2.06307 R6 2.06191 0.00008 0.00000 0.00001 0.00001 2.06192 R7 2.06457 -0.00008 0.00000 0.00005 0.00005 2.06463 A1 1.94901 -0.00000 0.00000 -0.00009 -0.00009 1.94892 A2 1.88466 -0.00061 0.00000 0.00323 0.00323 1.88789 A3 1.85637 0.00064 0.00000 -0.00316 -0.00316 1.85321 A4 1.95488 -0.00028 0.00000 0.00160 0.00160 1.95648 A5 1.94371 0.00027 0.00000 -0.00177 -0.00177 1.94194 A6 1.87036 0.00001 0.00000 0.00009 0.00009 1.87045 A7 1.94901 -0.00000 0.00000 -0.00009 -0.00009 1.94892 A8 1.95488 -0.00028 0.00000 0.00160 0.00160 1.95648 A9 1.94372 0.00027 0.00000 -0.00177 -0.00177 1.94195 A10 1.88466 -0.00061 0.00000 0.00323 0.00323 1.88789 A11 1.85637 0.00064 0.00000 -0.00316 -0.00316 1.85320 A12 1.87035 0.00001 0.00000 0.00009 0.00009 1.87044 D1 0.31415 0.00191 0.00000 0.00000 0.00000 0.31416 D2 2.43053 0.00092 0.00000 0.00525 0.00525 2.43578 D3 -1.75838 0.00093 0.00000 0.00523 0.00523 -1.75315 D4 2.43053 0.00092 0.00000 0.00525 0.00525 2.43578 D5 -1.73629 -0.00007 0.00000 0.01050 0.01050 -1.72579 D6 0.35799 -0.00006 0.00000 0.01048 0.01048 0.36847 D7 -1.75838 0.00093 0.00000 0.00523 0.00523 -1.75315 D8 0.35799 -0.00006 0.00000 0.01048 0.01048 0.36847 D9 2.45227 -0.00005 0.00000 0.01047 0.01046 2.46273 Item Value Threshold Converged? Maximum Force 0.000122 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.008032 0.001800 NO RMS Displacement 0.003408 0.001200 NO Predicted change in Energy=-3.514830D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.000011 -0.168373 0.013860 2 6 0 0.001044 -0.006340 1.093499 3 6 0 1.430328 0.006340 1.664833 4 1 0 2.175313 0.168373 0.883411 5 1 0 -0.618223 -0.777755 1.553904 6 1 0 -0.500060 0.950435 1.258269 7 1 0 1.561590 0.777754 2.425250 8 1 0 1.679781 -0.950433 2.129626 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091731 0.000000 3 C 2.191371 1.539297 0.000000 4 H 2.366760 2.191371 1.091731 0.000000 5 H 1.767842 1.091121 2.196286 3.024659 0.000000 6 H 1.746521 1.092553 2.187009 2.812429 1.757271 7 H 3.024658 2.196285 1.091121 1.767842 2.816103 8 H 2.812434 2.187013 1.092553 1.746519 2.375310 6 7 8 6 H 0.000000 7 H 2.375303 0.000000 8 H 3.020640 1.757268 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.1923745 19.7156619 19.6931566 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0826517070 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.70D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000117 -0.001195 0.000293 Rot= 1.000000 0.000100 0.000000 -0.000250 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8550705379 A.U. after 6 cycles NFock= 6 Conv=0.27D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000145624 -0.002802699 0.000420808 2 6 0.000137850 0.004270945 -0.000425990 3 6 0.000193786 -0.004270960 -0.000403648 4 1 -0.000184593 0.002802838 0.000405228 5 1 -0.000001105 0.000000634 0.000000001 6 1 -0.000001425 -0.000000531 0.000001106 7 1 0.000000783 -0.000000717 0.000000846 8 1 0.000000327 0.000000489 0.000001649 ------------------------------------------------------------------- Cartesian Forces: Max 0.004270960 RMS 0.001485915 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002244714 RMS 0.000660498 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 37 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.50D-06 DEPred=-3.51D-06 R= 9.97D-01 TightC=F SS= 1.41D+00 RLast= 2.45D-02 DXNew= 5.0454D-01 7.3586D-02 Trust test= 9.97D-01 RLast= 2.45D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01142 0.05218 0.05306 0.05394 0.15979 Eigenvalues --- 0.16000 0.16000 0.16000 0.16003 0.16739 Eigenvalues --- 0.28250 0.34626 0.34636 0.34636 0.34636 Eigenvalues --- 0.34638 0.356911000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.14151171D-02 Quartic linear search produced a step of -0.00105. Iteration 1 RMS(Cart)= 0.00001480 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06307 -0.00000 -0.00000 -0.00000 -0.00000 2.06307 R2 2.90885 -0.00000 0.00000 -0.00000 -0.00000 2.90885 R3 2.06192 0.00000 -0.00000 0.00000 0.00000 2.06192 R4 2.06463 0.00000 -0.00000 0.00000 0.00000 2.06463 R5 2.06307 -0.00000 -0.00000 -0.00000 -0.00000 2.06307 R6 2.06192 0.00000 -0.00000 0.00000 0.00000 2.06192 R7 2.06463 0.00000 -0.00000 0.00000 0.00000 2.06463 A1 1.94892 -0.00000 0.00000 0.00003 0.00003 1.94894 A2 1.88789 -0.00073 -0.00000 -0.00000 -0.00001 1.88788 A3 1.85321 0.00076 0.00000 -0.00000 0.00000 1.85321 A4 1.95648 -0.00040 -0.00000 -0.00000 -0.00000 1.95648 A5 1.94194 0.00040 0.00000 0.00000 0.00000 1.94195 A6 1.87045 0.00000 -0.00000 -0.00002 -0.00002 1.87043 A7 1.94892 -0.00000 0.00000 0.00003 0.00003 1.94894 A8 1.95648 -0.00040 -0.00000 -0.00000 -0.00000 1.95648 A9 1.94195 0.00040 0.00000 0.00000 0.00000 1.94195 A10 1.88789 -0.00073 -0.00000 -0.00000 -0.00001 1.88788 A11 1.85320 0.00076 0.00000 -0.00000 0.00000 1.85321 A12 1.87044 0.00000 -0.00000 -0.00002 -0.00002 1.87042 D1 0.31416 0.00224 -0.00000 0.00000 0.00000 0.31416 D2 2.43578 0.00101 -0.00001 0.00001 0.00001 2.43579 D3 -1.75315 0.00102 -0.00001 -0.00001 -0.00002 -1.75317 D4 2.43578 0.00101 -0.00001 0.00001 0.00001 2.43578 D5 -1.72579 -0.00023 -0.00001 0.00003 0.00002 -1.72577 D6 0.36847 -0.00022 -0.00001 0.00000 -0.00001 0.36846 D7 -1.75315 0.00102 -0.00001 -0.00001 -0.00002 -1.75317 D8 0.36847 -0.00022 -0.00001 0.00000 -0.00001 0.36846 D9 2.46273 -0.00021 -0.00001 -0.00003 -0.00004 2.46269 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000045 0.001800 YES RMS Displacement 0.000015 0.001200 YES Predicted change in Energy=-6.605489D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0917 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5393 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0911 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0926 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0917 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0911 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0926 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.6647 -DE/DX = 0.0 ! ! A2 A(1,2,5) 108.1679 -DE/DX = -0.0007 ! ! A3 A(1,2,6) 106.1809 -DE/DX = 0.0008 ! ! A4 A(3,2,5) 112.0983 -DE/DX = -0.0004 ! ! A5 A(3,2,6) 111.2652 -DE/DX = 0.0004 ! ! A6 A(5,2,6) 107.1686 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.6647 -DE/DX = 0.0 ! ! A8 A(2,3,7) 112.0983 -DE/DX = -0.0004 ! ! A9 A(2,3,8) 111.2655 -DE/DX = 0.0004 ! ! A10 A(4,3,7) 108.1679 -DE/DX = -0.0007 ! ! A11 A(4,3,8) 106.1808 -DE/DX = 0.0008 ! ! A12 A(7,3,8) 107.1684 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 17.9998 -DE/DX = 0.0022 ! ! D2 D(1,2,3,7) 139.5597 -DE/DX = 0.001 ! ! D3 D(1,2,3,8) -100.4481 -DE/DX = 0.001 ! ! D4 D(5,2,3,4) 139.5597 -DE/DX = 0.001 ! ! D5 D(5,2,3,7) -98.8804 -DE/DX = -0.0002 ! ! D6 D(5,2,3,8) 21.1118 -DE/DX = -0.0002 ! ! D7 D(6,2,3,4) -100.448 -DE/DX = 0.001 ! ! D8 D(6,2,3,7) 21.1119 -DE/DX = -0.0002 ! ! D9 D(6,2,3,8) 141.1041 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00068294 RMS(Int)= 0.00126449 Iteration 2 RMS(Cart)= 0.00000156 RMS(Int)= 0.00126449 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126449 Iteration 1 RMS(Cart)= 0.00040120 RMS(Int)= 0.00074273 Iteration 2 RMS(Cart)= 0.00023573 RMS(Int)= 0.00082785 Iteration 3 RMS(Cart)= 0.00013850 RMS(Int)= 0.00094263 Iteration 4 RMS(Cart)= 0.00008138 RMS(Int)= 0.00102518 Iteration 5 RMS(Cart)= 0.00004781 RMS(Int)= 0.00107763 Iteration 6 RMS(Cart)= 0.00002809 RMS(Int)= 0.00110960 Iteration 7 RMS(Cart)= 0.00001650 RMS(Int)= 0.00112875 Iteration 8 RMS(Cart)= 0.00000970 RMS(Int)= 0.00114011 Iteration 9 RMS(Cart)= 0.00000570 RMS(Int)= 0.00114683 Iteration 10 RMS(Cart)= 0.00000335 RMS(Int)= 0.00115079 Iteration 11 RMS(Cart)= 0.00000197 RMS(Int)= 0.00115312 Iteration 12 RMS(Cart)= 0.00000116 RMS(Int)= 0.00115449 Iteration 13 RMS(Cart)= 0.00000068 RMS(Int)= 0.00115530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.000391 -0.170941 0.014200 2 6 0 0.001127 -0.005156 1.093269 3 6 0 1.430426 0.005156 1.664609 4 1 0 2.175353 0.170940 0.883919 5 1 0 -0.617804 -0.776706 1.553899 6 1 0 -0.500159 0.951501 1.258173 7 1 0 1.561290 0.776706 2.424957 8 1 0 1.679919 -0.951498 2.129625 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091732 0.000000 3 C 2.191369 1.539295 0.000000 4 H 2.367944 2.191369 1.091732 0.000000 5 H 1.766019 1.091122 2.195179 3.024671 0.000000 6 H 1.748460 1.092553 2.188131 2.812065 1.757269 7 H 3.024671 2.195178 1.091121 1.766019 2.814300 8 H 2.812070 2.188136 1.092554 1.748459 2.375193 6 7 8 6 H 0.000000 7 H 2.375187 0.000000 8 H 3.022180 1.757266 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.1910806 19.7138400 19.6950107 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0825629538 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.70D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000095 0.001099 -0.000238 Rot= 1.000000 -0.000092 -0.000000 0.000229 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8551149082 A.U. after 5 cycles NFock= 5 Conv=0.85D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000135871 -0.002490073 0.000375768 2 6 0.000131643 0.003582123 -0.000359289 3 6 0.000152320 -0.003582138 -0.000351047 4 1 -0.000160606 0.002490226 0.000365869 5 1 -0.000106457 0.000056091 0.000131859 6 1 0.000128349 -0.000004025 -0.000141223 7 1 -0.000013791 -0.000056181 0.000168999 8 1 0.000004412 0.000003977 -0.000190936 ------------------------------------------------------------------- Cartesian Forces: Max 0.003582138 RMS 0.001271709 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001951233 RMS 0.000577908 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 38 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01141 0.05236 0.05306 0.05378 0.15982 Eigenvalues --- 0.16000 0.16000 0.16000 0.16003 0.16739 Eigenvalues --- 0.28250 0.34626 0.34636 0.34636 0.34636 Eigenvalues --- 0.34638 0.356911000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.97450293D-06 EMin= 1.14147238D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00339344 RMS(Int)= 0.00000922 Iteration 2 RMS(Cart)= 0.00000898 RMS(Int)= 0.00000208 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000208 Iteration 1 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06307 0.00001 0.00000 0.00002 0.00002 2.06310 R2 2.90885 -0.00003 0.00000 -0.00032 -0.00032 2.90853 R3 2.06192 0.00008 0.00000 0.00001 0.00001 2.06193 R4 2.06463 -0.00008 0.00000 0.00005 0.00005 2.06468 R5 2.06307 0.00001 0.00000 0.00002 0.00002 2.06310 R6 2.06192 0.00008 0.00000 0.00001 0.00001 2.06193 R7 2.06463 -0.00008 0.00000 0.00005 0.00005 2.06468 A1 1.94892 -0.00000 0.00000 -0.00009 -0.00010 1.94882 A2 1.88504 -0.00062 0.00000 0.00322 0.00321 1.88825 A3 1.85617 0.00065 0.00000 -0.00314 -0.00315 1.85302 A4 1.95493 -0.00029 0.00000 0.00160 0.00160 1.95652 A5 1.94351 0.00027 0.00000 -0.00176 -0.00176 1.94175 A6 1.87044 0.00001 0.00000 0.00009 0.00009 1.87053 A7 1.94892 -0.00000 0.00000 -0.00009 -0.00010 1.94882 A8 1.95493 -0.00029 0.00000 0.00160 0.00160 1.95652 A9 1.94352 0.00027 0.00000 -0.00176 -0.00176 1.94176 A10 1.88504 -0.00062 0.00000 0.00322 0.00321 1.88825 A11 1.85616 0.00065 0.00000 -0.00314 -0.00315 1.85302 A12 1.87044 0.00001 0.00000 0.00009 0.00009 1.87053 D1 0.32288 0.00195 0.00000 0.00000 0.00000 0.32288 D2 2.43971 0.00094 0.00000 0.00523 0.00523 2.44494 D3 -1.74920 0.00095 0.00000 0.00521 0.00521 -1.74399 D4 2.43971 0.00094 0.00000 0.00523 0.00523 2.44493 D5 -1.72665 -0.00007 0.00000 0.01045 0.01045 -1.71620 D6 0.36762 -0.00007 0.00000 0.01044 0.01044 0.37806 D7 -1.74920 0.00095 0.00000 0.00521 0.00521 -1.74399 D8 0.36762 -0.00007 0.00000 0.01044 0.01044 0.37806 D9 2.46190 -0.00006 0.00000 0.01042 0.01042 2.47232 Item Value Threshold Converged? Maximum Force 0.000122 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.008007 0.001800 NO RMS Displacement 0.003394 0.001200 NO Predicted change in Energy=-3.498367D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.000057 -0.172899 0.014612 2 6 0 0.001100 -0.006437 1.093590 3 6 0 1.430225 0.006437 1.664859 4 1 0 2.174827 0.172899 0.883987 5 1 0 -0.619498 -0.774734 1.557413 6 1 0 -0.498258 0.951999 1.254132 7 1 0 1.560095 0.774733 2.428670 8 1 0 1.681327 -0.951997 2.125388 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091743 0.000000 3 C 2.191160 1.539127 0.000000 4 H 2.367595 2.191160 1.091743 0.000000 5 H 1.768091 1.091125 2.196164 3.026509 0.000000 6 H 1.746428 1.092581 2.186740 2.808806 1.757351 7 H 3.026509 2.196163 1.091125 1.768091 2.812572 8 H 2.808811 2.186745 1.092581 1.746427 2.376513 6 7 8 6 H 0.000000 7 H 2.376506 0.000000 8 H 3.022396 1.757348 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.1848695 19.7201364 19.6966707 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0846052479 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.70D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000119 -0.001190 0.000300 Rot= 1.000000 0.000099 -0.000000 -0.000248 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8551183963 A.U. after 6 cycles NFock= 6 Conv=0.27D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000152291 -0.002846284 0.000439324 2 6 0.000144125 0.004337168 -0.000444647 3 6 0.000202106 -0.004337183 -0.000421501 4 1 -0.000192535 0.002846442 0.000423221 5 1 -0.000001105 0.000000639 -0.000000012 6 1 -0.000001448 -0.000000552 0.000001128 7 1 0.000000803 -0.000000735 0.000000838 8 1 0.000000346 0.000000504 0.000001650 ------------------------------------------------------------------- Cartesian Forces: Max 0.004337183 RMS 0.001509624 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002281204 RMS 0.000671255 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 38 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.49D-06 DEPred=-3.50D-06 R= 9.97D-01 TightC=F SS= 1.41D+00 RLast= 2.44D-02 DXNew= 5.0454D-01 7.3275D-02 Trust test= 9.97D-01 RLast= 2.44D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01146 0.05218 0.05307 0.05396 0.15978 Eigenvalues --- 0.16000 0.16000 0.16000 0.16004 0.16739 Eigenvalues --- 0.28249 0.34626 0.34636 0.34636 0.34636 Eigenvalues --- 0.34638 0.356911000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.14562466D-02 Quartic linear search produced a step of -0.00106. Iteration 1 RMS(Cart)= 0.00001500 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06310 -0.00000 -0.00000 -0.00000 -0.00000 2.06310 R2 2.90853 -0.00000 0.00000 -0.00000 -0.00000 2.90852 R3 2.06193 0.00000 -0.00000 0.00000 0.00000 2.06193 R4 2.06468 0.00000 -0.00000 0.00000 0.00000 2.06468 R5 2.06310 -0.00000 -0.00000 -0.00000 -0.00000 2.06309 R6 2.06193 0.00000 -0.00000 0.00000 0.00000 2.06193 R7 2.06468 0.00000 -0.00000 0.00000 0.00000 2.06468 A1 1.94882 -0.00000 0.00000 0.00003 0.00003 1.94885 A2 1.88825 -0.00074 -0.00000 -0.00000 -0.00001 1.88825 A3 1.85302 0.00077 0.00000 -0.00000 0.00000 1.85302 A4 1.95652 -0.00041 -0.00000 -0.00000 -0.00000 1.95652 A5 1.94175 0.00041 0.00000 0.00000 0.00000 1.94175 A6 1.87053 0.00000 -0.00000 -0.00002 -0.00002 1.87051 A7 1.94882 -0.00000 0.00000 0.00003 0.00003 1.94885 A8 1.95652 -0.00041 -0.00000 -0.00000 -0.00000 1.95652 A9 1.94176 0.00041 0.00000 0.00000 0.00000 1.94176 A10 1.88825 -0.00074 -0.00000 -0.00000 -0.00001 1.88825 A11 1.85302 0.00077 0.00000 -0.00000 0.00000 1.85302 A12 1.87053 0.00000 -0.00000 -0.00002 -0.00002 1.87050 D1 0.32288 0.00228 -0.00000 0.00000 0.00000 0.32288 D2 2.44494 0.00103 -0.00001 0.00001 0.00001 2.44494 D3 -1.74399 0.00104 -0.00001 -0.00001 -0.00002 -1.74401 D4 2.44493 0.00103 -0.00001 0.00001 0.00001 2.44494 D5 -1.71620 -0.00023 -0.00001 0.00003 0.00002 -1.71618 D6 0.37806 -0.00022 -0.00001 0.00000 -0.00001 0.37805 D7 -1.74399 0.00104 -0.00001 -0.00001 -0.00002 -1.74401 D8 0.37806 -0.00022 -0.00001 0.00000 -0.00001 0.37805 D9 2.47232 -0.00021 -0.00001 -0.00003 -0.00004 2.47228 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000046 0.001800 YES RMS Displacement 0.000015 0.001200 YES Predicted change in Energy=-6.714880D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0917 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5391 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0911 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0926 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0917 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0911 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0926 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.6591 -DE/DX = 0.0 ! ! A2 A(1,2,5) 108.1889 -DE/DX = -0.0007 ! ! A3 A(1,2,6) 106.1701 -DE/DX = 0.0008 ! ! A4 A(3,2,5) 112.1004 -DE/DX = -0.0004 ! ! A5 A(3,2,6) 111.2541 -DE/DX = 0.0004 ! ! A6 A(5,2,6) 107.1735 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.6591 -DE/DX = 0.0 ! ! A8 A(2,3,7) 112.1004 -DE/DX = -0.0004 ! ! A9 A(2,3,8) 111.2544 -DE/DX = 0.0004 ! ! A10 A(4,3,7) 108.189 -DE/DX = -0.0007 ! ! A11 A(4,3,8) 106.17 -DE/DX = 0.0008 ! ! A12 A(7,3,8) 107.1732 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 18.4998 -DE/DX = 0.0023 ! ! D2 D(1,2,3,7) 140.0845 -DE/DX = 0.001 ! ! D3 D(1,2,3,8) -99.9234 -DE/DX = 0.001 ! ! D4 D(5,2,3,4) 140.0845 -DE/DX = 0.001 ! ! D5 D(5,2,3,7) -98.3309 -DE/DX = -0.0002 ! ! D6 D(5,2,3,8) 21.6612 -DE/DX = -0.0002 ! ! D7 D(6,2,3,4) -99.9234 -DE/DX = 0.001 ! ! D8 D(6,2,3,7) 21.6613 -DE/DX = -0.0002 ! ! D9 D(6,2,3,8) 141.6534 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00068323 RMS(Int)= 0.00126452 Iteration 2 RMS(Cart)= 0.00000156 RMS(Int)= 0.00126452 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126452 Iteration 1 RMS(Cart)= 0.00040139 RMS(Int)= 0.00074277 Iteration 2 RMS(Cart)= 0.00023585 RMS(Int)= 0.00082790 Iteration 3 RMS(Cart)= 0.00013858 RMS(Int)= 0.00094270 Iteration 4 RMS(Cart)= 0.00008142 RMS(Int)= 0.00102526 Iteration 5 RMS(Cart)= 0.00004784 RMS(Int)= 0.00107772 Iteration 6 RMS(Cart)= 0.00002811 RMS(Int)= 0.00110969 Iteration 7 RMS(Cart)= 0.00001652 RMS(Int)= 0.00112884 Iteration 8 RMS(Cart)= 0.00000970 RMS(Int)= 0.00114021 Iteration 9 RMS(Cart)= 0.00000570 RMS(Int)= 0.00114693 Iteration 10 RMS(Cart)= 0.00000335 RMS(Int)= 0.00115089 Iteration 11 RMS(Cart)= 0.00000197 RMS(Int)= 0.00115323 Iteration 12 RMS(Cart)= 0.00000116 RMS(Int)= 0.00115460 Iteration 13 RMS(Cart)= 0.00000068 RMS(Int)= 0.00115540 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.000447 -0.175466 0.014961 2 6 0 0.001186 -0.005253 1.093354 3 6 0 1.430326 0.005253 1.664629 4 1 0 2.174869 0.175465 0.884509 5 1 0 -0.619073 -0.773686 1.557407 6 1 0 -0.498355 0.953064 1.254034 7 1 0 1.559791 0.773686 2.428373 8 1 0 1.681465 -0.953062 2.125384 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091744 0.000000 3 C 2.191158 1.539125 0.000000 4 H 2.368811 2.191158 1.091743 0.000000 5 H 1.766269 1.091126 2.195057 3.026514 0.000000 6 H 1.748369 1.092581 2.187863 2.808440 1.757349 7 H 3.026514 2.195057 1.091125 1.766269 2.810763 8 H 2.808445 2.187868 1.092581 1.748368 2.376394 6 7 8 6 H 0.000000 7 H 2.376387 0.000000 8 H 3.023935 1.757346 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.1835549 19.7182622 19.6985725 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0845136257 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.70D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000098 0.001098 -0.000244 Rot= 1.000000 -0.000092 -0.000000 0.000229 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8551635387 A.U. after 5 cycles NFock= 5 Conv=0.87D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000142251 -0.002533559 0.000392953 2 6 0.000137655 0.003648540 -0.000376227 3 6 0.000159646 -0.003648556 -0.000367472 4 1 -0.000167839 0.002533731 0.000382700 5 1 -0.000106152 0.000056704 0.000131538 6 1 0.000128540 -0.000004953 -0.000141065 7 1 -0.000013780 -0.000056806 0.000168557 8 1 0.000004182 0.000004900 -0.000190984 ------------------------------------------------------------------- Cartesian Forces: Max 0.003648556 RMS 0.001295334 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001987503 RMS 0.000588530 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 39 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01146 0.05235 0.05307 0.05380 0.15982 Eigenvalues --- 0.16000 0.16000 0.16000 0.16004 0.16739 Eigenvalues --- 0.28249 0.34626 0.34636 0.34636 0.34636 Eigenvalues --- 0.34638 0.356911000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.94097647D-06 EMin= 1.14558353D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00337960 RMS(Int)= 0.00000915 Iteration 2 RMS(Cart)= 0.00000891 RMS(Int)= 0.00000206 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000206 Iteration 1 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06310 0.00001 0.00000 0.00002 0.00002 2.06312 R2 2.90853 -0.00003 0.00000 -0.00032 -0.00032 2.90820 R3 2.06193 0.00008 0.00000 0.00001 0.00001 2.06194 R4 2.06468 -0.00008 0.00000 0.00005 0.00005 2.06473 R5 2.06310 0.00001 0.00000 0.00002 0.00002 2.06312 R6 2.06193 0.00008 0.00000 0.00001 0.00001 2.06194 R7 2.06468 -0.00008 0.00000 0.00005 0.00005 2.06473 A1 1.94882 -0.00000 0.00000 -0.00009 -0.00010 1.94872 A2 1.88541 -0.00064 0.00000 0.00320 0.00320 1.88861 A3 1.85598 0.00066 0.00000 -0.00313 -0.00313 1.85284 A4 1.95496 -0.00030 0.00000 0.00159 0.00159 1.95655 A5 1.94332 0.00028 0.00000 -0.00176 -0.00176 1.94156 A6 1.87053 0.00001 0.00000 0.00009 0.00009 1.87062 A7 1.94882 -0.00000 0.00000 -0.00009 -0.00010 1.94872 A8 1.95496 -0.00030 0.00000 0.00159 0.00159 1.95655 A9 1.94333 0.00028 0.00000 -0.00176 -0.00176 1.94157 A10 1.88541 -0.00064 0.00000 0.00320 0.00320 1.88861 A11 1.85598 0.00066 0.00000 -0.00313 -0.00313 1.85284 A12 1.87052 0.00001 0.00000 0.00009 0.00009 1.87061 D1 0.33161 0.00199 0.00000 0.00000 0.00000 0.33161 D2 2.44887 0.00095 0.00000 0.00520 0.00521 2.45407 D3 -1.74005 0.00096 0.00000 0.00519 0.00519 -1.73486 D4 2.44887 0.00095 0.00000 0.00520 0.00521 2.45407 D5 -1.71706 -0.00008 0.00000 0.01041 0.01041 -1.70665 D6 0.37721 -0.00007 0.00000 0.01039 0.01039 0.38760 D7 -1.74005 0.00096 0.00000 0.00519 0.00519 -1.73486 D8 0.37721 -0.00007 0.00000 0.01039 0.01039 0.38761 D9 2.47149 -0.00006 0.00000 0.01038 0.01038 2.48186 Item Value Threshold Converged? Maximum Force 0.000122 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.007982 0.001800 NO RMS Displacement 0.003380 0.001200 NO Predicted change in Energy=-3.481774D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.000106 -0.177415 0.015382 2 6 0 0.001158 -0.006528 1.093680 3 6 0 1.430121 0.006528 1.664885 4 1 0 2.174332 0.177414 0.884580 5 1 0 -0.620760 -0.771705 1.560894 6 1 0 -0.496459 0.953540 1.250008 7 1 0 1.558609 0.771704 2.432062 8 1 0 1.682867 -0.953537 2.121160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091755 0.000000 3 C 2.190946 1.538955 0.000000 4 H 2.368457 2.190946 1.091755 0.000000 5 H 1.768332 1.091130 2.196035 3.028327 0.000000 6 H 1.746346 1.092608 2.186473 2.805180 1.757432 7 H 3.028326 2.196034 1.091130 1.768332 2.809038 8 H 2.805185 2.186478 1.092608 1.746345 2.377741 6 7 8 6 H 0.000000 7 H 2.377734 0.000000 8 H 3.024121 1.757429 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.1772589 19.7246606 19.7002378 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0865831986 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.71D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000122 -0.001184 0.000306 Rot= 1.000000 0.000099 -0.000000 -0.000247 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8551670102 A.U. after 6 cycles NFock= 6 Conv=0.27D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000158987 -0.002887491 0.000457838 2 6 0.000150441 0.004399758 -0.000463298 3 6 0.000210390 -0.004399771 -0.000439378 4 1 -0.000200456 0.002887667 0.000441233 5 1 -0.000001104 0.000000643 -0.000000025 6 1 -0.000001470 -0.000000572 0.000001150 7 1 0.000000822 -0.000000752 0.000000830 8 1 0.000000364 0.000000518 0.000001650 ------------------------------------------------------------------- Cartesian Forces: Max 0.004399771 RMS 0.001532107 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002315881 RMS 0.000681479 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 39 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.47D-06 DEPred=-3.48D-06 R= 9.97D-01 TightC=F SS= 1.41D+00 RLast= 2.43D-02 DXNew= 5.0454D-01 7.2961D-02 Trust test= 9.97D-01 RLast= 2.43D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01150 0.05217 0.05307 0.05398 0.15978 Eigenvalues --- 0.16000 0.16000 0.16000 0.16004 0.16739 Eigenvalues --- 0.28248 0.34626 0.34636 0.34636 0.34636 Eigenvalues --- 0.34638 0.356901000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.14979403D-02 Quartic linear search produced a step of -0.00107. Iteration 1 RMS(Cart)= 0.00001519 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06312 -0.00000 -0.00000 -0.00000 -0.00000 2.06312 R2 2.90820 -0.00000 0.00000 -0.00000 -0.00000 2.90820 R3 2.06194 0.00000 -0.00000 0.00000 0.00000 2.06194 R4 2.06473 0.00000 -0.00000 0.00000 0.00000 2.06473 R5 2.06312 -0.00000 -0.00000 -0.00000 -0.00000 2.06312 R6 2.06194 0.00000 -0.00000 0.00000 0.00000 2.06194 R7 2.06473 0.00000 -0.00000 0.00000 0.00000 2.06473 A1 1.94872 -0.00000 0.00000 0.00003 0.00003 1.94875 A2 1.88861 -0.00075 -0.00000 -0.00000 -0.00001 1.88860 A3 1.85284 0.00079 0.00000 -0.00000 0.00000 1.85285 A4 1.95655 -0.00041 -0.00000 -0.00000 -0.00000 1.95655 A5 1.94156 0.00042 0.00000 0.00000 0.00000 1.94156 A6 1.87062 0.00000 -0.00000 -0.00002 -0.00002 1.87059 A7 1.94872 -0.00000 0.00000 0.00003 0.00003 1.94875 A8 1.95655 -0.00041 -0.00000 -0.00000 -0.00000 1.95655 A9 1.94157 0.00042 0.00000 0.00000 0.00000 1.94157 A10 1.88861 -0.00075 -0.00000 -0.00000 -0.00001 1.88860 A11 1.85284 0.00079 0.00000 -0.00000 0.00000 1.85284 A12 1.87061 0.00000 -0.00000 -0.00002 -0.00002 1.87059 D1 0.33161 0.00232 -0.00000 0.00000 0.00000 0.33161 D2 2.45407 0.00104 -0.00001 0.00001 0.00001 2.45408 D3 -1.73486 0.00105 -0.00001 -0.00001 -0.00002 -1.73488 D4 2.45407 0.00104 -0.00001 0.00001 0.00001 2.45408 D5 -1.70665 -0.00023 -0.00001 0.00003 0.00002 -1.70664 D6 0.38760 -0.00022 -0.00001 0.00000 -0.00001 0.38759 D7 -1.73486 0.00105 -0.00001 -0.00001 -0.00002 -1.73487 D8 0.38761 -0.00022 -0.00001 0.00000 -0.00001 0.38759 D9 2.48186 -0.00021 -0.00001 -0.00003 -0.00004 2.48182 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000046 0.001800 YES RMS Displacement 0.000015 0.001200 YES Predicted change in Energy=-6.819175D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0918 -DE/DX = 0.0 ! ! R2 R(2,3) 1.539 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0911 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0926 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0918 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0911 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0926 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.6535 -DE/DX = 0.0 ! ! A2 A(1,2,5) 108.2093 -DE/DX = -0.0008 ! ! A3 A(1,2,6) 106.1602 -DE/DX = 0.0008 ! ! A4 A(3,2,5) 112.1021 -DE/DX = -0.0004 ! ! A5 A(3,2,6) 111.2433 -DE/DX = 0.0004 ! ! A6 A(5,2,6) 107.1784 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.6535 -DE/DX = 0.0 ! ! A8 A(2,3,7) 112.102 -DE/DX = -0.0004 ! ! A9 A(2,3,8) 111.2436 -DE/DX = 0.0004 ! ! A10 A(4,3,7) 108.2093 -DE/DX = -0.0008 ! ! A11 A(4,3,8) 106.1601 -DE/DX = 0.0008 ! ! A12 A(7,3,8) 107.1781 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 18.9998 -DE/DX = 0.0023 ! ! D2 D(1,2,3,7) 140.608 -DE/DX = 0.001 ! ! D3 D(1,2,3,8) -99.4001 -DE/DX = 0.0011 ! ! D4 D(5,2,3,4) 140.6079 -DE/DX = 0.001 ! ! D5 D(5,2,3,7) -97.784 -DE/DX = -0.0002 ! ! D6 D(5,2,3,8) 22.208 -DE/DX = -0.0002 ! ! D7 D(6,2,3,4) -99.4 -DE/DX = 0.0011 ! ! D8 D(6,2,3,7) 22.2081 -DE/DX = -0.0002 ! ! D9 D(6,2,3,8) 142.2001 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00068353 RMS(Int)= 0.00126454 Iteration 2 RMS(Cart)= 0.00000156 RMS(Int)= 0.00126454 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126454 Iteration 1 RMS(Cart)= 0.00040159 RMS(Int)= 0.00074282 Iteration 2 RMS(Cart)= 0.00023598 RMS(Int)= 0.00082795 Iteration 3 RMS(Cart)= 0.00013866 RMS(Int)= 0.00094276 Iteration 4 RMS(Cart)= 0.00008148 RMS(Int)= 0.00102533 Iteration 5 RMS(Cart)= 0.00004787 RMS(Int)= 0.00107780 Iteration 6 RMS(Cart)= 0.00002813 RMS(Int)= 0.00110979 Iteration 7 RMS(Cart)= 0.00001653 RMS(Int)= 0.00112894 Iteration 8 RMS(Cart)= 0.00000971 RMS(Int)= 0.00114032 Iteration 9 RMS(Cart)= 0.00000571 RMS(Int)= 0.00114704 Iteration 10 RMS(Cart)= 0.00000335 RMS(Int)= 0.00115100 Iteration 11 RMS(Cart)= 0.00000197 RMS(Int)= 0.00115333 Iteration 12 RMS(Cart)= 0.00000116 RMS(Int)= 0.00115471 Iteration 13 RMS(Cart)= 0.00000068 RMS(Int)= 0.00115551 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.000507 -0.179980 0.015741 2 6 0 0.001245 -0.005346 1.093438 3 6 0 1.430224 0.005346 1.664650 4 1 0 2.174375 0.179979 0.885116 5 1 0 -0.620328 -0.770658 1.560888 6 1 0 -0.496554 0.954605 1.249907 7 1 0 1.558301 0.770658 2.431760 8 1 0 1.683005 -0.954602 2.121152 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091756 0.000000 3 C 2.190944 1.538953 0.000000 4 H 2.369703 2.190944 1.091756 0.000000 5 H 1.766510 1.091130 2.194929 3.028324 0.000000 6 H 1.748288 1.092608 2.187596 2.804813 1.757430 7 H 3.028323 2.194928 1.091130 1.766510 2.807223 8 H 2.804818 2.187601 1.092608 1.748287 2.377620 6 7 8 6 H 0.000000 7 H 2.377613 0.000000 8 H 3.025659 1.757427 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.1759247 19.7227341 19.7021872 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0864888016 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.71D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000101 0.001097 -0.000251 Rot= 1.000000 -0.000092 -0.000000 0.000229 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8552128865 A.U. after 5 cycles NFock= 5 Conv=0.88D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000148658 -0.002574668 0.000410130 2 6 0.000143693 0.003711331 -0.000393166 3 6 0.000166954 -0.003711348 -0.000383918 4 1 -0.000175048 0.002574860 0.000399544 5 1 -0.000105851 0.000057311 0.000131216 6 1 0.000128725 -0.000005879 -0.000140900 7 1 -0.000013767 -0.000057427 0.000168117 8 1 0.000003952 0.000005821 -0.000191024 ------------------------------------------------------------------- Cartesian Forces: Max 0.003711348 RMS 0.001317739 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002021956 RMS 0.000598624 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 40 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01150 0.05235 0.05308 0.05382 0.15981 Eigenvalues --- 0.16000 0.16000 0.16000 0.16004 0.16739 Eigenvalues --- 0.28248 0.34626 0.34636 0.34636 0.34636 Eigenvalues --- 0.34638 0.356901000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.90724388D-06 EMin= 1.14975104D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00336567 RMS(Int)= 0.00000907 Iteration 2 RMS(Cart)= 0.00000884 RMS(Int)= 0.00000204 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000204 Iteration 1 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06312 0.00001 0.00000 0.00002 0.00002 2.06314 R2 2.90820 -0.00003 0.00000 -0.00033 -0.00033 2.90787 R3 2.06194 0.00008 0.00000 0.00001 0.00001 2.06195 R4 2.06473 -0.00008 0.00000 0.00005 0.00005 2.06478 R5 2.06312 0.00001 0.00000 0.00002 0.00002 2.06314 R6 2.06194 0.00008 0.00000 0.00001 0.00001 2.06195 R7 2.06473 -0.00008 0.00000 0.00005 0.00005 2.06478 A1 1.94872 -0.00000 0.00000 -0.00009 -0.00010 1.94862 A2 1.88576 -0.00065 0.00000 0.00319 0.00319 1.88895 A3 1.85581 0.00068 0.00000 -0.00312 -0.00312 1.85269 A4 1.95499 -0.00030 0.00000 0.00158 0.00158 1.95657 A5 1.94313 0.00028 0.00000 -0.00175 -0.00175 1.94138 A6 1.87061 0.00002 0.00000 0.00009 0.00009 1.87070 A7 1.94872 -0.00000 0.00000 -0.00009 -0.00010 1.94862 A8 1.95499 -0.00030 0.00000 0.00158 0.00158 1.95657 A9 1.94314 0.00028 0.00000 -0.00175 -0.00175 1.94138 A10 1.88576 -0.00065 0.00000 0.00319 0.00319 1.88895 A11 1.85580 0.00068 0.00000 -0.00312 -0.00312 1.85269 A12 1.87061 0.00002 0.00000 0.00009 0.00009 1.87070 D1 0.34033 0.00202 0.00000 0.00000 0.00000 0.34034 D2 2.45800 0.00097 0.00000 0.00518 0.00518 2.46319 D3 -1.73091 0.00098 0.00000 0.00517 0.00517 -1.72575 D4 2.45800 0.00097 0.00000 0.00518 0.00518 2.46318 D5 -1.70751 -0.00008 0.00000 0.01036 0.01036 -1.69715 D6 0.38676 -0.00007 0.00000 0.01035 0.01035 0.39710 D7 -1.73091 0.00098 0.00000 0.00517 0.00517 -1.72574 D8 0.38676 -0.00007 0.00000 0.01035 0.01035 0.39710 D9 2.48103 -0.00006 0.00000 0.01033 0.01033 2.49136 Item Value Threshold Converged? Maximum Force 0.000122 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.007956 0.001800 NO RMS Displacement 0.003366 0.001200 NO Predicted change in Energy=-3.465069D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.000161 -0.181919 0.016170 2 6 0 0.001216 -0.006614 1.093771 3 6 0 1.430016 0.006614 1.664911 4 1 0 2.173828 0.181919 0.885188 5 1 0 -0.622009 -0.768668 1.564348 6 1 0 -0.494662 0.955057 1.245896 7 1 0 1.557133 0.768667 2.435425 8 1 0 1.684399 -0.955055 2.116942 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091768 0.000000 3 C 2.190730 1.538781 0.000000 4 H 2.369345 2.190729 1.091767 0.000000 5 H 1.768565 1.091136 2.195901 3.030112 0.000000 6 H 1.746274 1.092634 2.186208 2.801552 1.757514 7 H 3.030111 2.195900 1.091135 1.768565 2.805501 8 H 2.801557 2.186212 1.092635 1.746273 2.378995 6 7 8 6 H 0.000000 7 H 2.378988 0.000000 8 H 3.025815 1.757512 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.1695493 19.7292298 19.7038551 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0885837645 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.71D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000124 -0.001178 0.000312 Rot= 1.000000 0.000098 -0.000000 -0.000246 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8552163413 A.U. after 6 cycles NFock= 6 Conv=0.27D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000165701 -0.002926305 0.000476321 2 6 0.000156789 0.004458694 -0.000481910 3 6 0.000218625 -0.004458706 -0.000457248 4 1 -0.000208341 0.002926500 0.000459234 5 1 -0.000001103 0.000000647 -0.000000037 6 1 -0.000001491 -0.000000591 0.000001171 7 1 0.000000840 -0.000000770 0.000000821 8 1 0.000000382 0.000000532 0.000001648 ------------------------------------------------------------------- Cartesian Forces: Max 0.004458706 RMS 0.001553357 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002348731 RMS 0.000691167 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 40 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.45D-06 DEPred=-3.47D-06 R= 9.97D-01 TightC=F SS= 1.41D+00 RLast= 2.42D-02 DXNew= 5.0454D-01 7.2645D-02 Trust test= 9.97D-01 RLast= 2.42D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01154 0.05217 0.05308 0.05400 0.15977 Eigenvalues --- 0.16000 0.16000 0.16000 0.16004 0.16739 Eigenvalues --- 0.28247 0.34625 0.34636 0.34636 0.34636 Eigenvalues --- 0.34638 0.356901000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.15401629D-02 Quartic linear search produced a step of -0.00108. Iteration 1 RMS(Cart)= 0.00001536 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06314 -0.00000 -0.00000 -0.00000 -0.00000 2.06314 R2 2.90787 -0.00000 0.00000 -0.00000 -0.00000 2.90787 R3 2.06195 0.00000 -0.00000 0.00000 0.00000 2.06195 R4 2.06478 0.00000 -0.00000 0.00000 0.00000 2.06478 R5 2.06314 -0.00000 -0.00000 -0.00000 -0.00000 2.06314 R6 2.06195 0.00000 -0.00000 0.00000 0.00000 2.06195 R7 2.06478 0.00000 -0.00000 0.00000 0.00000 2.06478 A1 1.94862 -0.00001 0.00000 0.00003 0.00003 1.94865 A2 1.88895 -0.00076 -0.00000 -0.00000 -0.00001 1.88894 A3 1.85269 0.00080 0.00000 -0.00000 0.00000 1.85269 A4 1.95657 -0.00042 -0.00000 -0.00000 -0.00000 1.95657 A5 1.94138 0.00042 0.00000 0.00000 0.00000 1.94138 A6 1.87070 0.00000 -0.00000 -0.00002 -0.00002 1.87068 A7 1.94862 -0.00001 0.00000 0.00003 0.00003 1.94865 A8 1.95657 -0.00042 -0.00000 -0.00000 -0.00000 1.95657 A9 1.94138 0.00042 0.00000 0.00000 0.00000 1.94139 A10 1.88895 -0.00076 -0.00000 -0.00000 -0.00001 1.88894 A11 1.85269 0.00080 0.00000 -0.00000 0.00000 1.85269 A12 1.87070 0.00000 -0.00000 -0.00002 -0.00002 1.87068 D1 0.34034 0.00235 -0.00000 0.00000 0.00000 0.34034 D2 2.46319 0.00106 -0.00001 0.00001 0.00001 2.46319 D3 -1.72575 0.00107 -0.00001 -0.00001 -0.00002 -1.72576 D4 2.46318 0.00106 -0.00001 0.00001 0.00001 2.46319 D5 -1.69715 -0.00024 -0.00001 0.00003 0.00002 -1.69714 D6 0.39710 -0.00023 -0.00001 0.00000 -0.00001 0.39709 D7 -1.72574 0.00107 -0.00001 -0.00001 -0.00002 -1.72576 D8 0.39710 -0.00023 -0.00001 0.00000 -0.00001 0.39709 D9 2.49136 -0.00021 -0.00001 -0.00003 -0.00004 2.49132 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000047 0.001800 YES RMS Displacement 0.000015 0.001200 YES Predicted change in Energy=-6.918342D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0918 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5388 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0911 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0926 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0918 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0911 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0926 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.6477 -DE/DX = 0.0 ! ! A2 A(1,2,5) 108.2289 -DE/DX = -0.0008 ! ! A3 A(1,2,6) 106.1512 -DE/DX = 0.0008 ! ! A4 A(3,2,5) 112.1034 -DE/DX = -0.0004 ! ! A5 A(3,2,6) 111.2327 -DE/DX = 0.0004 ! ! A6 A(5,2,6) 107.1833 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.6477 -DE/DX = 0.0 ! ! A8 A(2,3,7) 112.1033 -DE/DX = -0.0004 ! ! A9 A(2,3,8) 111.2331 -DE/DX = 0.0004 ! ! A10 A(4,3,7) 108.2289 -DE/DX = -0.0008 ! ! A11 A(4,3,8) 106.1511 -DE/DX = 0.0008 ! ! A12 A(7,3,8) 107.1831 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 19.4998 -DE/DX = 0.0023 ! ! D2 D(1,2,3,7) 141.1301 -DE/DX = 0.0011 ! ! D3 D(1,2,3,8) -98.878 -DE/DX = 0.0011 ! ! D4 D(5,2,3,4) 141.1301 -DE/DX = 0.0011 ! ! D5 D(5,2,3,7) -97.2396 -DE/DX = -0.0002 ! ! D6 D(5,2,3,8) 22.7523 -DE/DX = -0.0002 ! ! D7 D(6,2,3,4) -98.8779 -DE/DX = 0.0011 ! ! D8 D(6,2,3,7) 22.7524 -DE/DX = -0.0002 ! ! D9 D(6,2,3,8) 142.7443 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00068384 RMS(Int)= 0.00126457 Iteration 2 RMS(Cart)= 0.00000156 RMS(Int)= 0.00126457 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126457 Iteration 1 RMS(Cart)= 0.00040179 RMS(Int)= 0.00074287 Iteration 2 RMS(Cart)= 0.00023611 RMS(Int)= 0.00082800 Iteration 3 RMS(Cart)= 0.00013874 RMS(Int)= 0.00094282 Iteration 4 RMS(Cart)= 0.00008153 RMS(Int)= 0.00102541 Iteration 5 RMS(Cart)= 0.00004791 RMS(Int)= 0.00107789 Iteration 6 RMS(Cart)= 0.00002815 RMS(Int)= 0.00110988 Iteration 7 RMS(Cart)= 0.00001654 RMS(Int)= 0.00112904 Iteration 8 RMS(Cart)= 0.00000972 RMS(Int)= 0.00114042 Iteration 9 RMS(Cart)= 0.00000571 RMS(Int)= 0.00114714 Iteration 10 RMS(Cart)= 0.00000336 RMS(Int)= 0.00115111 Iteration 11 RMS(Cart)= 0.00000197 RMS(Int)= 0.00115344 Iteration 12 RMS(Cart)= 0.00000116 RMS(Int)= 0.00115482 Iteration 13 RMS(Cart)= 0.00000068 RMS(Int)= 0.00115562 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.000572 -0.184482 0.016538 2 6 0 0.001306 -0.005433 1.093523 3 6 0 1.430122 0.005433 1.664669 4 1 0 2.173872 0.184482 0.885738 5 1 0 -0.621571 -0.767622 1.564341 6 1 0 -0.494754 0.956122 1.245793 7 1 0 1.556821 0.767622 2.435119 8 1 0 1.684537 -0.956120 2.116931 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091768 0.000000 3 C 2.190728 1.538779 0.000000 4 H 2.370622 2.190727 1.091768 0.000000 5 H 1.766744 1.091136 2.194795 3.030101 0.000000 6 H 1.748216 1.092634 2.187331 2.801184 1.757512 7 H 3.030100 2.194794 1.091136 1.766744 2.803680 8 H 2.801190 2.187335 1.092635 1.748215 2.378871 6 7 8 6 H 0.000000 7 H 2.378864 0.000000 8 H 3.027352 1.757509 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.1681965 19.7272512 19.7058520 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0884866893 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.71D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000103 0.001097 -0.000257 Rot= 1.000000 -0.000092 -0.000000 0.000229 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8552629130 A.U. after 5 cycles NFock= 5 Conv=0.90D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000155081 -0.002613389 0.000427268 2 6 0.000149750 0.003770476 -0.000410076 3 6 0.000174229 -0.003770493 -0.000400354 4 1 -0.000182218 0.002613600 0.000416372 5 1 -0.000105554 0.000057912 0.000130894 6 1 0.000128903 -0.000006802 -0.000140729 7 1 -0.000013751 -0.000058042 0.000167680 8 1 0.000003721 0.000006738 -0.000191054 ------------------------------------------------------------------- Cartesian Forces: Max 0.003770493 RMS 0.001338914 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002054581 RMS 0.000608186 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 41 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01154 0.05234 0.05309 0.05384 0.15981 Eigenvalues --- 0.16000 0.16000 0.16000 0.16004 0.16739 Eigenvalues --- 0.28247 0.34625 0.34636 0.34636 0.34636 Eigenvalues --- 0.34638 0.356901000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.87334197D-06 EMin= 1.15397136D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00335167 RMS(Int)= 0.00000899 Iteration 2 RMS(Cart)= 0.00000876 RMS(Int)= 0.00000203 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000203 Iteration 1 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06314 0.00001 0.00000 0.00002 0.00002 2.06317 R2 2.90787 -0.00003 0.00000 -0.00033 -0.00033 2.90754 R3 2.06195 0.00008 0.00000 0.00001 0.00001 2.06196 R4 2.06478 -0.00008 0.00000 0.00005 0.00005 2.06483 R5 2.06314 0.00001 0.00000 0.00002 0.00002 2.06316 R6 2.06195 0.00008 0.00000 0.00001 0.00001 2.06196 R7 2.06478 -0.00008 0.00000 0.00005 0.00005 2.06483 A1 1.94862 -0.00000 0.00000 -0.00010 -0.00010 1.94852 A2 1.88611 -0.00066 0.00000 0.00318 0.00317 1.88928 A3 1.85565 0.00069 0.00000 -0.00310 -0.00311 1.85255 A4 1.95501 -0.00031 0.00000 0.00158 0.00157 1.95659 A5 1.94295 0.00029 0.00000 -0.00175 -0.00175 1.94120 A6 1.87070 0.00002 0.00000 0.00009 0.00009 1.87079 A7 1.94862 -0.00000 0.00000 -0.00010 -0.00010 1.94852 A8 1.95501 -0.00031 0.00000 0.00158 0.00157 1.95659 A9 1.94295 0.00029 0.00000 -0.00175 -0.00175 1.94121 A10 1.88611 -0.00066 0.00000 0.00318 0.00317 1.88928 A11 1.85565 0.00069 0.00000 -0.00310 -0.00310 1.85254 A12 1.87069 0.00002 0.00000 0.00009 0.00009 1.87079 D1 0.34906 0.00205 0.00000 0.00000 0.00000 0.34906 D2 2.46712 0.00099 0.00000 0.00516 0.00516 2.47228 D3 -1.72180 0.00099 0.00000 0.00514 0.00514 -1.71666 D4 2.46712 0.00099 0.00000 0.00516 0.00516 2.47228 D5 -1.69801 -0.00008 0.00000 0.01032 0.01032 -1.68770 D6 0.39626 -0.00008 0.00000 0.01030 0.01030 0.40656 D7 -1.72180 0.00099 0.00000 0.00514 0.00514 -1.71665 D8 0.39626 -0.00008 0.00000 0.01030 0.01030 0.40656 D9 2.49053 -0.00007 0.00000 0.01029 0.01028 2.50081 Item Value Threshold Converged? Maximum Force 0.000122 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.007930 0.001800 NO RMS Displacement 0.003352 0.001200 NO Predicted change in Energy=-3.448272D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.000220 -0.186412 0.016976 2 6 0 0.001275 -0.006695 1.093862 3 6 0 1.429911 0.006695 1.664936 4 1 0 2.173316 0.186412 0.885813 5 1 0 -0.623245 -0.765623 1.567774 6 1 0 -0.492867 0.956552 1.241796 7 1 0 1.555667 0.765623 2.438760 8 1 0 1.685925 -0.956550 2.112735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091780 0.000000 3 C 2.190511 1.538605 0.000000 4 H 2.370260 2.190511 1.091780 0.000000 5 H 1.768791 1.091142 2.195761 3.031864 0.000000 6 H 1.746211 1.092660 2.185944 2.797923 1.757598 7 H 3.031863 2.195759 1.091141 1.768791 2.801961 8 H 2.797928 2.185948 1.092661 1.746211 2.380273 6 7 8 6 H 0.000000 7 H 2.380266 0.000000 8 H 3.027479 1.757595 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.1617470 19.7338398 19.7075198 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0906051635 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.71D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000127 -0.001172 0.000318 Rot= 1.000000 0.000098 -0.000000 -0.000245 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8552663509 A.U. after 6 cycles NFock= 6 Conv=0.27D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000172422 -0.002962717 0.000494740 2 6 0.000163160 0.004513959 -0.000500451 3 6 0.000226795 -0.004513970 -0.000475082 4 1 -0.000216177 0.002962930 0.000477195 5 1 -0.000001102 0.000000650 -0.000000050 6 1 -0.000001510 -0.000000609 0.000001191 7 1 0.000000858 -0.000000786 0.000000812 8 1 0.000000399 0.000000544 0.000001645 ------------------------------------------------------------------- Cartesian Forces: Max 0.004513970 RMS 0.001573367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002379743 RMS 0.000700315 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 41 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.44D-06 DEPred=-3.45D-06 R= 9.97D-01 TightC=F SS= 1.41D+00 RLast= 2.41D-02 DXNew= 5.0454D-01 7.2328D-02 Trust test= 9.97D-01 RLast= 2.41D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01158 0.05217 0.05309 0.05402 0.15977 Eigenvalues --- 0.16000 0.16000 0.16000 0.16004 0.16739 Eigenvalues --- 0.28246 0.34625 0.34636 0.34636 0.34636 Eigenvalues --- 0.34638 0.356891000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.15828797D-02 Quartic linear search produced a step of -0.00108. Iteration 1 RMS(Cart)= 0.00001551 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06317 -0.00000 -0.00000 -0.00000 -0.00000 2.06317 R2 2.90754 -0.00000 0.00000 -0.00000 -0.00000 2.90754 R3 2.06196 0.00000 -0.00000 0.00000 0.00000 2.06196 R4 2.06483 0.00000 -0.00000 0.00000 0.00000 2.06483 R5 2.06316 -0.00000 -0.00000 -0.00000 -0.00000 2.06316 R6 2.06196 0.00000 -0.00000 0.00000 0.00000 2.06196 R7 2.06483 0.00000 -0.00000 0.00000 0.00000 2.06483 A1 1.94852 -0.00001 0.00000 0.00003 0.00003 1.94855 A2 1.88928 -0.00077 -0.00000 -0.00000 -0.00001 1.88927 A3 1.85255 0.00081 0.00000 -0.00000 0.00000 1.85255 A4 1.95659 -0.00042 -0.00000 -0.00000 -0.00000 1.95659 A5 1.94120 0.00043 0.00000 0.00000 0.00000 1.94120 A6 1.87079 0.00000 -0.00000 -0.00002 -0.00002 1.87077 A7 1.94852 -0.00001 0.00000 0.00003 0.00003 1.94855 A8 1.95659 -0.00042 -0.00000 -0.00000 -0.00000 1.95658 A9 1.94121 0.00043 0.00000 0.00000 0.00000 1.94121 A10 1.88928 -0.00077 -0.00000 -0.00000 -0.00001 1.88927 A11 1.85254 0.00081 0.00000 -0.00000 0.00000 1.85254 A12 1.87079 0.00000 -0.00000 -0.00002 -0.00002 1.87077 D1 0.34906 0.00238 -0.00000 0.00000 0.00000 0.34906 D2 2.47228 0.00107 -0.00001 0.00001 0.00001 2.47228 D3 -1.71666 0.00108 -0.00001 -0.00001 -0.00002 -1.71667 D4 2.47228 0.00107 -0.00001 0.00001 0.00001 2.47228 D5 -1.68770 -0.00024 -0.00001 0.00003 0.00002 -1.68768 D6 0.40656 -0.00023 -0.00001 0.00000 -0.00001 0.40655 D7 -1.71665 0.00108 -0.00001 -0.00001 -0.00002 -1.71667 D8 0.40656 -0.00023 -0.00001 0.00000 -0.00001 0.40655 D9 2.50081 -0.00022 -0.00001 -0.00003 -0.00004 2.50077 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000048 0.001800 YES RMS Displacement 0.000016 0.001200 YES Predicted change in Energy=-7.012351D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0918 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5386 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0911 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0927 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0918 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0911 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0927 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.6419 -DE/DX = 0.0 ! ! A2 A(1,2,5) 108.2477 -DE/DX = -0.0008 ! ! A3 A(1,2,6) 106.143 -DE/DX = 0.0008 ! ! A4 A(3,2,5) 112.1043 -DE/DX = -0.0004 ! ! A5 A(3,2,6) 111.2225 -DE/DX = 0.0004 ! ! A6 A(5,2,6) 107.1884 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.6419 -DE/DX = 0.0 ! ! A8 A(2,3,7) 112.1042 -DE/DX = -0.0004 ! ! A9 A(2,3,8) 111.2229 -DE/DX = 0.0004 ! ! A10 A(4,3,7) 108.2478 -DE/DX = -0.0008 ! ! A11 A(4,3,8) 106.1429 -DE/DX = 0.0008 ! ! A12 A(7,3,8) 107.1882 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 19.9998 -DE/DX = 0.0024 ! ! D2 D(1,2,3,7) 141.651 -DE/DX = 0.0011 ! ! D3 D(1,2,3,8) -98.3571 -DE/DX = 0.0011 ! ! D4 D(5,2,3,4) 141.651 -DE/DX = 0.0011 ! ! D5 D(5,2,3,7) -96.6979 -DE/DX = -0.0002 ! ! D6 D(5,2,3,8) 23.294 -DE/DX = -0.0002 ! ! D7 D(6,2,3,4) -98.357 -DE/DX = 0.0011 ! ! D8 D(6,2,3,7) 23.2941 -DE/DX = -0.0002 ! ! D9 D(6,2,3,8) 143.286 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00068416 RMS(Int)= 0.00126460 Iteration 2 RMS(Cart)= 0.00000156 RMS(Int)= 0.00126460 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126460 Iteration 1 RMS(Cart)= 0.00040199 RMS(Int)= 0.00074292 Iteration 2 RMS(Cart)= 0.00023624 RMS(Int)= 0.00082806 Iteration 3 RMS(Cart)= 0.00013883 RMS(Int)= 0.00094289 Iteration 4 RMS(Cart)= 0.00008158 RMS(Int)= 0.00102549 Iteration 5 RMS(Cart)= 0.00004794 RMS(Int)= 0.00107798 Iteration 6 RMS(Cart)= 0.00002817 RMS(Int)= 0.00110998 Iteration 7 RMS(Cart)= 0.00001655 RMS(Int)= 0.00112915 Iteration 8 RMS(Cart)= 0.00000973 RMS(Int)= 0.00114053 Iteration 9 RMS(Cart)= 0.00000572 RMS(Int)= 0.00114725 Iteration 10 RMS(Cart)= 0.00000336 RMS(Int)= 0.00115122 Iteration 11 RMS(Cart)= 0.00000197 RMS(Int)= 0.00115356 Iteration 12 RMS(Cart)= 0.00000116 RMS(Int)= 0.00115493 Iteration 13 RMS(Cart)= 0.00000068 RMS(Int)= 0.00115574 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.000641 -0.188974 0.017353 2 6 0 0.001367 -0.005515 1.093608 3 6 0 1.430019 0.005515 1.664689 4 1 0 2.173361 0.188974 0.886376 5 1 0 -0.622802 -0.764579 1.567767 6 1 0 -0.492957 0.957617 1.241690 7 1 0 1.555351 0.764578 2.438449 8 1 0 1.686063 -0.957614 2.112720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091781 0.000000 3 C 2.190509 1.538604 0.000000 4 H 2.371568 2.190509 1.091780 0.000000 5 H 1.766971 1.091142 2.194655 3.031845 0.000000 6 H 1.748155 1.092661 2.187067 2.797554 1.757595 7 H 3.031844 2.194654 1.091142 1.766970 2.800136 8 H 2.797560 2.187072 1.092661 1.748154 2.380146 6 7 8 6 H 0.000000 7 H 2.380139 0.000000 8 H 3.029015 1.757593 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.1603766 19.7318092 19.7095642 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0905055082 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.71D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000106 0.001096 -0.000263 Rot= 1.000000 -0.000091 -0.000000 0.000229 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8553135792 A.U. after 5 cycles NFock= 5 Conv=0.91D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000161510 -0.002649710 0.000444335 2 6 0.000155815 0.003825958 -0.000426925 3 6 0.000181456 -0.003825975 -0.000416753 4 1 -0.000189336 0.002649939 0.000433153 5 1 -0.000105260 0.000058509 0.000130572 6 1 0.000129076 -0.000007722 -0.000140551 7 1 -0.000013732 -0.000058652 0.000167244 8 1 0.000003490 0.000007653 -0.000191075 ------------------------------------------------------------------- Cartesian Forces: Max 0.003825975 RMS 0.001358853 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002085366 RMS 0.000617213 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 42 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01158 0.05234 0.05309 0.05386 0.15980 Eigenvalues --- 0.16000 0.16000 0.16000 0.16005 0.16739 Eigenvalues --- 0.28246 0.34625 0.34636 0.34636 0.34636 Eigenvalues --- 0.34638 0.356891000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.83930577D-06 EMin= 1.15824104D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00333761 RMS(Int)= 0.00000892 Iteration 2 RMS(Cart)= 0.00000869 RMS(Int)= 0.00000201 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000201 Iteration 1 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06317 0.00001 0.00000 0.00002 0.00002 2.06319 R2 2.90754 -0.00003 0.00000 -0.00033 -0.00033 2.90721 R3 2.06196 0.00008 0.00000 0.00001 0.00001 2.06197 R4 2.06483 -0.00008 0.00000 0.00005 0.00005 2.06488 R5 2.06317 0.00001 0.00000 0.00002 0.00002 2.06319 R6 2.06196 0.00008 0.00000 0.00001 0.00001 2.06197 R7 2.06483 -0.00008 0.00000 0.00005 0.00005 2.06488 A1 1.94852 -0.00000 0.00000 -0.00010 -0.00010 1.94842 A2 1.88644 -0.00067 0.00000 0.00316 0.00316 1.88960 A3 1.85551 0.00070 0.00000 -0.00309 -0.00309 1.85242 A4 1.95503 -0.00031 0.00000 0.00157 0.00157 1.95660 A5 1.94277 0.00029 0.00000 -0.00174 -0.00174 1.94103 A6 1.87079 0.00002 0.00000 0.00009 0.00009 1.87088 A7 1.94852 -0.00000 0.00000 -0.00010 -0.00010 1.94842 A8 1.95503 -0.00031 0.00000 0.00157 0.00157 1.95660 A9 1.94277 0.00029 0.00000 -0.00174 -0.00174 1.94103 A10 1.88644 -0.00067 0.00000 0.00316 0.00316 1.88960 A11 1.85551 0.00070 0.00000 -0.00309 -0.00309 1.85242 A12 1.87078 0.00002 0.00000 0.00009 0.00009 1.87088 D1 0.35779 0.00209 0.00000 0.00000 0.00000 0.35779 D2 2.47621 0.00100 0.00000 0.00513 0.00514 2.48134 D3 -1.71271 0.00101 0.00000 0.00512 0.00512 -1.70759 D4 2.47621 0.00100 0.00000 0.00514 0.00514 2.48134 D5 -1.68856 -0.00009 0.00000 0.01027 0.01027 -1.67829 D6 0.40571 -0.00008 0.00000 0.01026 0.01026 0.41597 D7 -1.71271 0.00101 0.00000 0.00512 0.00512 -1.70759 D8 0.40571 -0.00008 0.00000 0.01026 0.01026 0.41597 D9 2.49998 -0.00007 0.00000 0.01024 0.01024 2.51022 Item Value Threshold Converged? Maximum Force 0.000122 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.007903 0.001800 NO RMS Displacement 0.003338 0.001200 NO Predicted change in Energy=-3.431399D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.000285 -0.190895 0.017799 2 6 0 0.001335 -0.006771 1.093953 3 6 0 1.429805 0.006770 1.664961 4 1 0 2.172795 0.190895 0.886453 5 1 0 -0.624469 -0.762572 1.571173 6 1 0 -0.491075 0.958025 1.237709 7 1 0 1.554210 0.762572 2.442066 8 1 0 1.687444 -0.958023 2.108538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091793 0.000000 3 C 2.190290 1.538428 0.000000 4 H 2.371202 2.190290 1.091793 0.000000 5 H 1.769009 1.091149 2.195615 3.033583 0.000000 6 H 1.746159 1.092686 2.185682 2.794293 1.757682 7 H 3.033583 2.195613 1.091148 1.769009 2.798421 8 H 2.794298 2.185687 1.092686 1.746158 2.381575 6 7 8 6 H 0.000000 7 H 2.381568 0.000000 8 H 3.029112 1.757679 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.1538584 19.7384860 19.7112293 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0926456248 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.71D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000129 -0.001167 0.000324 Rot= 1.000000 0.000097 -0.000000 -0.000244 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8553170002 A.U. after 6 cycles NFock= 6 Conv=0.28D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000179141 -0.002996718 0.000513064 2 6 0.000169544 0.004565543 -0.000518892 3 6 0.000234885 -0.004565552 -0.000492851 4 1 -0.000223949 0.002996947 0.000495086 5 1 -0.000001100 0.000000652 -0.000000061 6 1 -0.000001528 -0.000000626 0.000001210 7 1 0.000000874 -0.000000803 0.000000802 8 1 0.000000415 0.000000556 0.000001642 ------------------------------------------------------------------- Cartesian Forces: Max 0.004565552 RMS 0.001592131 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002408908 RMS 0.000708921 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 42 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.42D-06 DEPred=-3.43D-06 R= 9.97D-01 TightC=F SS= 1.41D+00 RLast= 2.40D-02 DXNew= 5.0454D-01 7.2009D-02 Trust test= 9.97D-01 RLast= 2.40D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01163 0.05217 0.05310 0.05404 0.15976 Eigenvalues --- 0.16000 0.16000 0.16000 0.16005 0.16739 Eigenvalues --- 0.28246 0.34625 0.34636 0.34636 0.34636 Eigenvalues --- 0.34638 0.356881000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.16260557D-02 Quartic linear search produced a step of -0.00109. Iteration 1 RMS(Cart)= 0.00001565 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06319 -0.00000 -0.00000 -0.00000 -0.00000 2.06319 R2 2.90721 -0.00000 0.00000 -0.00000 -0.00000 2.90720 R3 2.06197 0.00000 -0.00000 0.00000 0.00000 2.06197 R4 2.06488 0.00000 -0.00000 0.00000 0.00000 2.06488 R5 2.06319 -0.00000 -0.00000 -0.00000 -0.00000 2.06319 R6 2.06197 0.00000 -0.00000 0.00000 0.00000 2.06197 R7 2.06488 0.00000 -0.00000 0.00000 0.00000 2.06488 A1 1.94842 -0.00001 0.00000 0.00003 0.00003 1.94844 A2 1.88960 -0.00078 -0.00000 -0.00000 -0.00001 1.88959 A3 1.85242 0.00082 0.00000 -0.00000 0.00000 1.85242 A4 1.95660 -0.00043 -0.00000 -0.00000 -0.00000 1.95659 A5 1.94103 0.00043 0.00000 0.00000 0.00000 1.94103 A6 1.87088 0.00000 -0.00000 -0.00002 -0.00002 1.87086 A7 1.94842 -0.00001 0.00000 0.00003 0.00003 1.94844 A8 1.95660 -0.00043 -0.00000 -0.00000 -0.00000 1.95659 A9 1.94103 0.00043 0.00000 0.00000 0.00000 1.94103 A10 1.88960 -0.00078 -0.00000 -0.00000 -0.00001 1.88959 A11 1.85242 0.00082 0.00000 -0.00000 0.00000 1.85242 A12 1.87088 0.00000 -0.00000 -0.00002 -0.00002 1.87085 D1 0.35779 0.00241 -0.00000 0.00000 0.00000 0.35779 D2 2.48134 0.00108 -0.00001 0.00001 0.00001 2.48135 D3 -1.70759 0.00109 -0.00001 -0.00001 -0.00002 -1.70761 D4 2.48134 0.00108 -0.00001 0.00001 0.00001 2.48135 D5 -1.67829 -0.00024 -0.00001 0.00003 0.00002 -1.67827 D6 0.41597 -0.00023 -0.00001 0.00000 -0.00001 0.41595 D7 -1.70759 0.00109 -0.00001 -0.00001 -0.00002 -1.70760 D8 0.41597 -0.00023 -0.00001 0.00000 -0.00001 0.41596 D9 2.51022 -0.00022 -0.00001 -0.00003 -0.00004 2.51018 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000048 0.001800 YES RMS Displacement 0.000016 0.001200 YES Predicted change in Energy=-7.101176D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0918 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5384 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0911 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0927 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0918 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0911 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0927 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.636 -DE/DX = 0.0 ! ! A2 A(1,2,5) 108.2658 -DE/DX = -0.0008 ! ! A3 A(1,2,6) 106.1358 -DE/DX = 0.0008 ! ! A4 A(3,2,5) 112.1048 -DE/DX = -0.0004 ! ! A5 A(3,2,6) 111.2126 -DE/DX = 0.0004 ! ! A6 A(5,2,6) 107.1935 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.636 -DE/DX = 0.0 ! ! A8 A(2,3,7) 112.1047 -DE/DX = -0.0004 ! ! A9 A(2,3,8) 111.2129 -DE/DX = 0.0004 ! ! A10 A(4,3,7) 108.2659 -DE/DX = -0.0008 ! ! A11 A(4,3,8) 106.1357 -DE/DX = 0.0008 ! ! A12 A(7,3,8) 107.1933 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 20.4998 -DE/DX = 0.0024 ! ! D2 D(1,2,3,7) 142.1705 -DE/DX = 0.0011 ! ! D3 D(1,2,3,8) -97.8376 -DE/DX = 0.0011 ! ! D4 D(5,2,3,4) 142.1705 -DE/DX = 0.0011 ! ! D5 D(5,2,3,7) -96.1588 -DE/DX = -0.0002 ! ! D6 D(5,2,3,8) 23.8331 -DE/DX = -0.0002 ! ! D7 D(6,2,3,4) -97.8375 -DE/DX = 0.0011 ! ! D8 D(6,2,3,7) 23.8332 -DE/DX = -0.0002 ! ! D9 D(6,2,3,8) 143.8251 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00068448 RMS(Int)= 0.00126463 Iteration 2 RMS(Cart)= 0.00000156 RMS(Int)= 0.00126463 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126463 Iteration 1 RMS(Cart)= 0.00040220 RMS(Int)= 0.00074297 Iteration 2 RMS(Cart)= 0.00023637 RMS(Int)= 0.00082811 Iteration 3 RMS(Cart)= 0.00013891 RMS(Int)= 0.00094296 Iteration 4 RMS(Cart)= 0.00008163 RMS(Int)= 0.00102557 Iteration 5 RMS(Cart)= 0.00004797 RMS(Int)= 0.00107807 Iteration 6 RMS(Cart)= 0.00002819 RMS(Int)= 0.00111008 Iteration 7 RMS(Cart)= 0.00001657 RMS(Int)= 0.00112925 Iteration 8 RMS(Cart)= 0.00000974 RMS(Int)= 0.00114063 Iteration 9 RMS(Cart)= 0.00000572 RMS(Int)= 0.00114736 Iteration 10 RMS(Cart)= 0.00000336 RMS(Int)= 0.00115133 Iteration 11 RMS(Cart)= 0.00000198 RMS(Int)= 0.00115367 Iteration 12 RMS(Cart)= 0.00000116 RMS(Int)= 0.00115504 Iteration 13 RMS(Cart)= 0.00000068 RMS(Int)= 0.00115585 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.000716 -0.193455 0.018186 2 6 0 0.001429 -0.005591 1.093693 3 6 0 1.429916 0.005591 1.664707 4 1 0 2.172841 0.193455 0.887031 5 1 0 -0.624020 -0.761528 1.571165 6 1 0 -0.491163 0.959089 1.237600 7 1 0 1.553891 0.761528 2.441750 8 1 0 1.687582 -0.959086 2.108520 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091794 0.000000 3 C 2.190288 1.538427 0.000000 4 H 2.372540 2.190288 1.091793 0.000000 5 H 1.767189 1.091149 2.194510 3.033556 0.000000 6 H 1.748104 1.092686 2.186806 2.793924 1.757680 7 H 3.033556 2.194508 1.091149 1.767189 2.796589 8 H 2.793930 2.186810 1.092687 1.748103 2.381446 6 7 8 6 H 0.000000 7 H 2.381439 0.000000 8 H 3.030648 1.757677 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.1524715 19.7364035 19.7133212 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0925434896 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.71D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000108 0.001095 -0.000269 Rot= 1.000000 -0.000091 -0.000000 0.000229 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8553648463 A.U. after 5 cycles NFock= 5 Conv=0.93D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000167934 -0.002683624 0.000461300 2 6 0.000161878 0.003877765 -0.000443682 3 6 0.000188621 -0.003877781 -0.000433083 4 1 -0.000196387 0.002683869 0.000449858 5 1 -0.000104970 0.000059100 0.000130250 6 1 0.000129243 -0.000008638 -0.000140368 7 1 -0.000013711 -0.000059256 0.000166811 8 1 0.000003259 0.000008565 -0.000191087 ------------------------------------------------------------------- Cartesian Forces: Max 0.003877781 RMS 0.001377550 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002114302 RMS 0.000625700 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 43 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01163 0.05234 0.05310 0.05388 0.15980 Eigenvalues --- 0.16000 0.16000 0.16000 0.16005 0.16739 Eigenvalues --- 0.28246 0.34625 0.34636 0.34636 0.34636 Eigenvalues --- 0.34638 0.356881000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.80516965D-06 EMin= 1.16255657D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00332351 RMS(Int)= 0.00000884 Iteration 2 RMS(Cart)= 0.00000862 RMS(Int)= 0.00000199 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000199 Iteration 1 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06319 0.00001 0.00000 0.00002 0.00002 2.06321 R2 2.90720 -0.00003 0.00000 -0.00034 -0.00034 2.90687 R3 2.06197 0.00008 0.00000 0.00001 0.00001 2.06199 R4 2.06488 -0.00008 0.00000 0.00005 0.00005 2.06493 R5 2.06319 0.00001 0.00000 0.00002 0.00002 2.06321 R6 2.06197 0.00008 0.00000 0.00001 0.00001 2.06199 R7 2.06488 -0.00008 0.00000 0.00005 0.00005 2.06493 A1 1.94841 -0.00000 0.00000 -0.00010 -0.00010 1.94831 A2 1.88675 -0.00068 0.00000 0.00315 0.00315 1.88990 A3 1.85538 0.00071 0.00000 -0.00307 -0.00308 1.85231 A4 1.95504 -0.00032 0.00000 0.00156 0.00156 1.95660 A5 1.94260 0.00030 0.00000 -0.00174 -0.00174 1.94086 A6 1.87088 0.00002 0.00000 0.00009 0.00009 1.87097 A7 1.94841 -0.00000 0.00000 -0.00010 -0.00010 1.94831 A8 1.95504 -0.00032 0.00000 0.00156 0.00156 1.95660 A9 1.94260 0.00030 0.00000 -0.00174 -0.00174 1.94086 A10 1.88675 -0.00068 0.00000 0.00315 0.00315 1.88990 A11 1.85538 0.00071 0.00000 -0.00307 -0.00308 1.85231 A12 1.87087 0.00002 0.00000 0.00009 0.00009 1.87097 D1 0.36651 0.00211 0.00000 0.00000 0.00000 0.36652 D2 2.48527 0.00101 0.00000 0.00511 0.00511 2.49039 D3 -1.70364 0.00102 0.00000 0.00510 0.00510 -1.69854 D4 2.48527 0.00101 0.00000 0.00511 0.00511 2.49039 D5 -1.67915 -0.00009 0.00000 0.01022 0.01023 -1.66893 D6 0.41512 -0.00008 0.00000 0.01021 0.01021 0.42533 D7 -1.70364 0.00102 0.00000 0.00510 0.00510 -1.69854 D8 0.41512 -0.00008 0.00000 0.01021 0.01021 0.42533 D9 2.50939 -0.00007 0.00000 0.01020 0.01019 2.51959 Item Value Threshold Converged? Maximum Force 0.000122 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.007876 0.001800 NO RMS Displacement 0.003324 0.001200 NO Predicted change in Energy=-3.414468D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.000355 -0.195366 0.018639 2 6 0 0.001396 -0.006840 1.094044 3 6 0 1.429698 0.006840 1.664985 4 1 0 2.172267 0.195366 0.887110 5 1 0 -0.625680 -0.759513 1.574544 6 1 0 -0.489285 0.959475 1.233634 7 1 0 1.552764 0.759513 2.445343 8 1 0 1.688956 -0.959473 2.104353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091806 0.000000 3 C 2.190067 1.538249 0.000000 4 H 2.372172 2.190066 1.091805 0.000000 5 H 1.769219 1.091156 2.195463 3.035271 0.000000 6 H 1.746117 1.092711 2.185423 2.790663 1.757767 7 H 3.035270 2.195462 1.091156 1.769219 2.794880 8 H 2.790668 2.185427 1.092712 1.746116 2.382901 6 7 8 6 H 0.000000 7 H 2.382894 0.000000 8 H 3.030716 1.757764 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.1458899 19.7431641 19.7149808 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0947033928 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.71D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000132 -0.001161 0.000330 Rot= 1.000000 0.000097 -0.000000 -0.000242 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8553682503 A.U. after 6 cycles NFock= 6 Conv=0.28D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000185846 -0.003028302 0.000531263 2 6 0.000175930 0.004613435 -0.000537199 3 6 0.000242882 -0.004613442 -0.000510526 4 1 -0.000231645 0.003028547 0.000512878 5 1 -0.000001098 0.000000655 -0.000000073 6 1 -0.000001544 -0.000000642 0.000001227 7 1 0.000000890 -0.000000818 0.000000792 8 1 0.000000430 0.000000567 0.000001637 ------------------------------------------------------------------- Cartesian Forces: Max 0.004613442 RMS 0.001609645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002436220 RMS 0.000716982 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 43 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.40D-06 DEPred=-3.41D-06 R= 9.97D-01 TightC=F SS= 1.41D+00 RLast= 2.39D-02 DXNew= 5.0454D-01 7.1689D-02 Trust test= 9.97D-01 RLast= 2.39D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01167 0.05216 0.05311 0.05406 0.15976 Eigenvalues --- 0.16000 0.16000 0.16000 0.16005 0.16739 Eigenvalues --- 0.28245 0.34625 0.34636 0.34636 0.34636 Eigenvalues --- 0.34638 0.356881000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.16696569D-02 Quartic linear search produced a step of -0.00109. Iteration 1 RMS(Cart)= 0.00001578 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06321 -0.00000 -0.00000 -0.00000 -0.00000 2.06321 R2 2.90687 -0.00000 0.00000 -0.00000 -0.00000 2.90687 R3 2.06199 0.00000 -0.00000 0.00000 0.00000 2.06199 R4 2.06493 0.00000 -0.00000 0.00000 0.00000 2.06493 R5 2.06321 -0.00000 -0.00000 -0.00000 -0.00000 2.06321 R6 2.06199 0.00000 -0.00000 0.00000 0.00000 2.06199 R7 2.06493 0.00000 -0.00000 0.00000 0.00000 2.06493 A1 1.94831 -0.00001 0.00000 0.00003 0.00003 1.94834 A2 1.88990 -0.00079 -0.00000 -0.00000 -0.00001 1.88989 A3 1.85231 0.00083 0.00000 -0.00000 0.00000 1.85231 A4 1.95660 -0.00043 -0.00000 -0.00000 -0.00000 1.95660 A5 1.94086 0.00044 0.00000 0.00000 0.00000 1.94086 A6 1.87097 0.00000 -0.00000 -0.00002 -0.00002 1.87095 A7 1.94831 -0.00001 0.00000 0.00003 0.00003 1.94834 A8 1.95660 -0.00043 -0.00000 -0.00000 -0.00000 1.95660 A9 1.94086 0.00044 0.00000 0.00000 0.00000 1.94087 A10 1.88990 -0.00079 -0.00000 -0.00000 -0.00001 1.88989 A11 1.85231 0.00083 0.00000 -0.00000 0.00000 1.85231 A12 1.87097 0.00000 -0.00000 -0.00002 -0.00002 1.87095 D1 0.36652 0.00244 -0.00000 0.00000 0.00000 0.36652 D2 2.49039 0.00110 -0.00001 0.00001 0.00001 2.49040 D3 -1.69854 0.00111 -0.00001 -0.00001 -0.00002 -1.69856 D4 2.49039 0.00110 -0.00001 0.00001 0.00001 2.49040 D5 -1.66893 -0.00025 -0.00001 0.00003 0.00002 -1.66891 D6 0.42533 -0.00023 -0.00001 0.00000 -0.00001 0.42532 D7 -1.69854 0.00111 -0.00001 -0.00001 -0.00002 -1.69856 D8 0.42533 -0.00023 -0.00001 0.00000 -0.00001 0.42532 D9 2.51959 -0.00022 -0.00001 -0.00003 -0.00004 2.51955 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000049 0.001800 YES RMS Displacement 0.000016 0.001200 YES Predicted change in Energy=-7.184797D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0918 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5382 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0912 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0927 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0918 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0912 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0927 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.63 -DE/DX = 0.0 ! ! A2 A(1,2,5) 108.2832 -DE/DX = -0.0008 ! ! A3 A(1,2,6) 106.1294 -DE/DX = 0.0008 ! ! A4 A(3,2,5) 112.1049 -DE/DX = -0.0004 ! ! A5 A(3,2,6) 111.203 -DE/DX = 0.0004 ! ! A6 A(5,2,6) 107.1987 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.63 -DE/DX = 0.0 ! ! A8 A(2,3,7) 112.1048 -DE/DX = -0.0004 ! ! A9 A(2,3,8) 111.2033 -DE/DX = 0.0004 ! ! A10 A(4,3,7) 108.2832 -DE/DX = -0.0008 ! ! A11 A(4,3,8) 106.1294 -DE/DX = 0.0008 ! ! A12 A(7,3,8) 107.1985 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 20.9998 -DE/DX = 0.0024 ! ! D2 D(1,2,3,7) 142.6887 -DE/DX = 0.0011 ! ! D3 D(1,2,3,8) -97.3194 -DE/DX = 0.0011 ! ! D4 D(5,2,3,4) 142.6887 -DE/DX = 0.0011 ! ! D5 D(5,2,3,7) -95.6224 -DE/DX = -0.0002 ! ! D6 D(5,2,3,8) 24.3695 -DE/DX = -0.0002 ! ! D7 D(6,2,3,4) -97.3192 -DE/DX = 0.0011 ! ! D8 D(6,2,3,7) 24.3696 -DE/DX = -0.0002 ! ! D9 D(6,2,3,8) 144.3616 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00068481 RMS(Int)= 0.00126466 Iteration 2 RMS(Cart)= 0.00000156 RMS(Int)= 0.00126466 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126466 Iteration 1 RMS(Cart)= 0.00040241 RMS(Int)= 0.00074302 Iteration 2 RMS(Cart)= 0.00023651 RMS(Int)= 0.00082817 Iteration 3 RMS(Cart)= 0.00013900 RMS(Int)= 0.00094302 Iteration 4 RMS(Cart)= 0.00008169 RMS(Int)= 0.00102565 Iteration 5 RMS(Cart)= 0.00004801 RMS(Int)= 0.00107816 Iteration 6 RMS(Cart)= 0.00002821 RMS(Int)= 0.00111018 Iteration 7 RMS(Cart)= 0.00001658 RMS(Int)= 0.00112936 Iteration 8 RMS(Cart)= 0.00000974 RMS(Int)= 0.00114074 Iteration 9 RMS(Cart)= 0.00000573 RMS(Int)= 0.00114748 Iteration 10 RMS(Cart)= 0.00000337 RMS(Int)= 0.00115145 Iteration 11 RMS(Cart)= 0.00000198 RMS(Int)= 0.00115379 Iteration 12 RMS(Cart)= 0.00000116 RMS(Int)= 0.00115516 Iteration 13 RMS(Cart)= 0.00000068 RMS(Int)= 0.00115597 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.000797 -0.197925 0.019035 2 6 0 0.001492 -0.005662 1.093778 3 6 0 1.429812 0.005662 1.664725 4 1 0 2.172314 0.197925 0.887702 5 1 0 -0.625225 -0.758470 1.574535 6 1 0 -0.489371 0.960538 1.233523 7 1 0 1.552441 0.758470 2.445022 8 1 0 1.689095 -0.960536 2.104331 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091806 0.000000 3 C 2.190065 1.538248 0.000000 4 H 2.373539 2.190064 1.091806 0.000000 5 H 1.767400 1.091156 2.194358 3.035236 0.000000 6 H 1.748062 1.092711 2.186547 2.790293 1.757765 7 H 3.035235 2.194357 1.091156 1.767400 2.793042 8 H 2.790299 2.186551 1.092712 1.748062 2.382769 6 7 8 6 H 0.000000 7 H 2.382762 0.000000 8 H 3.032251 1.757762 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.1444876 19.7410298 19.7171200 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0945988789 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.71D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000111 0.001094 -0.000276 Rot= 1.000000 -0.000091 -0.000000 0.000229 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8554166749 A.U. after 5 cycles NFock= 5 Conv=0.94D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000174343 -0.002715125 0.000478134 2 6 0.000167930 0.003925888 -0.000460316 3 6 0.000195710 -0.003925903 -0.000449315 4 1 -0.000203358 0.002715384 0.000466458 5 1 -0.000104683 0.000059687 0.000129929 6 1 0.000129404 -0.000009550 -0.000140180 7 1 -0.000013687 -0.000059854 0.000166380 8 1 0.000003028 0.000009474 -0.000191089 ------------------------------------------------------------------- Cartesian Forces: Max 0.003925903 RMS 0.001395002 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002141381 RMS 0.000633647 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 44 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01167 0.05234 0.05311 0.05390 0.15979 Eigenvalues --- 0.16000 0.16000 0.16000 0.16005 0.16739 Eigenvalues --- 0.28245 0.34625 0.34636 0.34636 0.34636 Eigenvalues --- 0.34638 0.356881000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.77096604D-06 EMin= 1.16691455D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00330938 RMS(Int)= 0.00000877 Iteration 2 RMS(Cart)= 0.00000855 RMS(Int)= 0.00000197 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000197 Iteration 1 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06322 0.00001 0.00000 0.00002 0.00002 2.06324 R2 2.90687 -0.00003 0.00000 -0.00034 -0.00034 2.90653 R3 2.06199 0.00008 0.00000 0.00001 0.00001 2.06200 R4 2.06493 -0.00008 0.00000 0.00005 0.00005 2.06497 R5 2.06321 0.00001 0.00000 0.00002 0.00002 2.06324 R6 2.06199 0.00008 0.00000 0.00001 0.00001 2.06200 R7 2.06493 -0.00008 0.00000 0.00005 0.00005 2.06497 A1 1.94831 -0.00000 0.00000 -0.00010 -0.00010 1.94821 A2 1.88705 -0.00069 0.00000 0.00314 0.00313 1.89019 A3 1.85527 0.00072 0.00000 -0.00306 -0.00306 1.85221 A4 1.95504 -0.00032 0.00000 0.00155 0.00155 1.95659 A5 1.94243 0.00030 0.00000 -0.00173 -0.00173 1.94070 A6 1.87097 0.00002 0.00000 0.00009 0.00010 1.87106 A7 1.94831 -0.00000 0.00000 -0.00010 -0.00010 1.94821 A8 1.95504 -0.00032 0.00000 0.00155 0.00155 1.95659 A9 1.94243 0.00030 0.00000 -0.00173 -0.00173 1.94070 A10 1.88706 -0.00069 0.00000 0.00314 0.00313 1.89019 A11 1.85527 0.00072 0.00000 -0.00306 -0.00306 1.85221 A12 1.87096 0.00002 0.00000 0.00009 0.00010 1.87106 D1 0.37524 0.00214 0.00000 0.00000 0.00000 0.37524 D2 2.49432 0.00102 0.00000 0.00509 0.00509 2.49941 D3 -1.69460 0.00103 0.00000 0.00508 0.00507 -1.68952 D4 2.49432 0.00102 0.00000 0.00509 0.00509 2.49941 D5 -1.66979 -0.00009 0.00000 0.01018 0.01018 -1.65961 D6 0.42448 -0.00008 0.00000 0.01016 0.01016 0.43465 D7 -1.69459 0.00103 0.00000 0.00508 0.00508 -1.68952 D8 0.42448 -0.00008 0.00000 0.01016 0.01016 0.43465 D9 2.51876 -0.00007 0.00000 0.01015 0.01015 2.52890 Item Value Threshold Converged? Maximum Force 0.000122 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.007848 0.001800 NO RMS Displacement 0.003310 0.001200 NO Predicted change in Energy=-3.397495D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.000430 -0.199826 0.019496 2 6 0 0.001457 -0.006905 1.094134 3 6 0 1.429592 0.006904 1.665008 4 1 0 2.171731 0.199826 0.887783 5 1 0 -0.626879 -0.756448 1.577888 6 1 0 -0.487498 0.960903 1.229573 7 1 0 1.551328 0.756448 2.448591 8 1 0 1.690461 -0.960901 2.100178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091819 0.000000 3 C 2.189842 1.538069 0.000000 4 H 2.373168 2.189842 1.091819 0.000000 5 H 1.769421 1.091164 2.195306 3.036926 0.000000 6 H 1.746084 1.092736 2.185166 2.787033 1.757853 7 H 3.036926 2.195305 1.091164 1.769421 2.791338 8 H 2.787039 2.185170 1.092736 1.746084 2.384251 6 7 8 6 H 0.000000 7 H 2.384244 0.000000 8 H 3.032291 1.757850 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.1378479 19.7478697 19.7187715 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0967767278 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.71D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000134 -0.001155 0.000336 Rot= 1.000000 0.000096 -0.000000 -0.000241 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8554200620 A.U. after 6 cycles NFock= 6 Conv=0.28D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000192527 -0.003057466 0.000549307 2 6 0.000182310 0.004657632 -0.000555344 3 6 0.000250772 -0.004657637 -0.000528078 4 1 -0.000239251 0.003057724 0.000530541 5 1 -0.000001095 0.000000657 -0.000000083 6 1 -0.000001559 -0.000000656 0.000001243 7 1 0.000000906 -0.000000832 0.000000781 8 1 0.000000444 0.000000578 0.000001633 ------------------------------------------------------------------- Cartesian Forces: Max 0.004657637 RMS 0.001625908 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002461671 RMS 0.000724496 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 44 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.39D-06 DEPred=-3.40D-06 R= 9.97D-01 TightC=F SS= 1.41D+00 RLast= 2.38D-02 DXNew= 5.0454D-01 7.1368D-02 Trust test= 9.97D-01 RLast= 2.38D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01171 0.05216 0.05312 0.05408 0.15975 Eigenvalues --- 0.16000 0.16000 0.16000 0.16006 0.16739 Eigenvalues --- 0.28244 0.34625 0.34636 0.34636 0.34636 Eigenvalues --- 0.34638 0.356871000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.17136493D-02 Quartic linear search produced a step of -0.00108. Iteration 1 RMS(Cart)= 0.00001589 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06324 -0.00000 -0.00000 -0.00000 -0.00000 2.06324 R2 2.90653 -0.00000 0.00000 -0.00000 -0.00000 2.90653 R3 2.06200 0.00000 -0.00000 0.00000 0.00000 2.06200 R4 2.06497 0.00000 -0.00000 0.00000 0.00000 2.06497 R5 2.06324 -0.00000 -0.00000 -0.00000 -0.00000 2.06324 R6 2.06200 0.00000 -0.00000 0.00000 0.00000 2.06200 R7 2.06497 0.00000 -0.00000 0.00000 0.00000 2.06497 A1 1.94821 -0.00001 0.00000 0.00003 0.00003 1.94823 A2 1.89019 -0.00080 -0.00000 -0.00000 -0.00001 1.89018 A3 1.85221 0.00084 0.00000 -0.00000 -0.00000 1.85221 A4 1.95659 -0.00044 -0.00000 -0.00000 -0.00000 1.95659 A5 1.94070 0.00044 0.00000 0.00000 0.00000 1.94070 A6 1.87106 0.00000 -0.00000 -0.00002 -0.00002 1.87104 A7 1.94821 -0.00001 0.00000 0.00003 0.00003 1.94823 A8 1.95659 -0.00044 -0.00000 -0.00000 -0.00000 1.95659 A9 1.94070 0.00044 0.00000 0.00000 0.00000 1.94070 A10 1.89019 -0.00080 -0.00000 -0.00000 -0.00001 1.89018 A11 1.85221 0.00084 0.00000 -0.00000 -0.00000 1.85221 A12 1.87106 0.00000 -0.00000 -0.00002 -0.00002 1.87104 D1 0.37524 0.00246 -0.00000 0.00000 0.00000 0.37524 D2 2.49941 0.00111 -0.00001 0.00001 0.00001 2.49942 D3 -1.68952 0.00112 -0.00001 -0.00001 -0.00002 -1.68954 D4 2.49941 0.00111 -0.00001 0.00001 0.00001 2.49942 D5 -1.65961 -0.00025 -0.00001 0.00003 0.00002 -1.65959 D6 0.43465 -0.00024 -0.00001 0.00000 -0.00001 0.43464 D7 -1.68952 0.00112 -0.00001 -0.00001 -0.00002 -1.68954 D8 0.43465 -0.00024 -0.00001 0.00000 -0.00001 0.43464 D9 2.52890 -0.00022 -0.00001 -0.00003 -0.00004 2.52887 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000049 0.001800 YES RMS Displacement 0.000016 0.001200 YES Predicted change in Energy=-7.263196D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0918 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5381 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0912 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0927 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0918 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0912 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0927 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.624 -DE/DX = 0.0 ! ! A2 A(1,2,5) 108.2998 -DE/DX = -0.0008 ! ! A3 A(1,2,6) 106.1239 -DE/DX = 0.0008 ! ! A4 A(3,2,5) 112.1046 -DE/DX = -0.0004 ! ! A5 A(3,2,6) 111.1937 -DE/DX = 0.0004 ! ! A6 A(5,2,6) 107.204 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.6239 -DE/DX = 0.0 ! ! A8 A(2,3,7) 112.1045 -DE/DX = -0.0004 ! ! A9 A(2,3,8) 111.194 -DE/DX = 0.0004 ! ! A10 A(4,3,7) 108.2998 -DE/DX = -0.0008 ! ! A11 A(4,3,8) 106.1239 -DE/DX = 0.0008 ! ! A12 A(7,3,8) 107.2037 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 21.4998 -DE/DX = 0.0025 ! ! D2 D(1,2,3,7) 143.2056 -DE/DX = 0.0011 ! ! D3 D(1,2,3,8) -96.8024 -DE/DX = 0.0011 ! ! D4 D(5,2,3,4) 143.2056 -DE/DX = 0.0011 ! ! D5 D(5,2,3,7) -95.0886 -DE/DX = -0.0002 ! ! D6 D(5,2,3,8) 24.9034 -DE/DX = -0.0002 ! ! D7 D(6,2,3,4) -96.8022 -DE/DX = 0.0011 ! ! D8 D(6,2,3,7) 24.9035 -DE/DX = -0.0002 ! ! D9 D(6,2,3,8) 144.8955 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00068515 RMS(Int)= 0.00126469 Iteration 2 RMS(Cart)= 0.00000156 RMS(Int)= 0.00126469 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126469 Iteration 1 RMS(Cart)= 0.00040263 RMS(Int)= 0.00074307 Iteration 2 RMS(Cart)= 0.00023665 RMS(Int)= 0.00082822 Iteration 3 RMS(Cart)= 0.00013909 RMS(Int)= 0.00094309 Iteration 4 RMS(Cart)= 0.00008175 RMS(Int)= 0.00102573 Iteration 5 RMS(Cart)= 0.00004804 RMS(Int)= 0.00107825 Iteration 6 RMS(Cart)= 0.00002824 RMS(Int)= 0.00111028 Iteration 7 RMS(Cart)= 0.00001659 RMS(Int)= 0.00112946 Iteration 8 RMS(Cart)= 0.00000975 RMS(Int)= 0.00114086 Iteration 9 RMS(Cart)= 0.00000573 RMS(Int)= 0.00114759 Iteration 10 RMS(Cart)= 0.00000337 RMS(Int)= 0.00115156 Iteration 11 RMS(Cart)= 0.00000198 RMS(Int)= 0.00115390 Iteration 12 RMS(Cart)= 0.00000116 RMS(Int)= 0.00115528 Iteration 13 RMS(Cart)= 0.00000068 RMS(Int)= 0.00115609 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.000883 -0.202383 0.019902 2 6 0 0.001556 -0.005728 1.093862 3 6 0 1.429708 0.005727 1.664743 4 1 0 2.171779 0.202383 0.888389 5 1 0 -0.626417 -0.755406 1.577878 6 1 0 -0.487582 0.961966 1.229458 7 1 0 1.551000 0.755406 2.448266 8 1 0 1.690600 -0.961964 2.100153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091820 0.000000 3 C 2.189840 1.538068 0.000000 4 H 2.374566 2.189840 1.091819 0.000000 5 H 1.767602 1.091165 2.194201 3.036883 0.000000 6 H 1.748031 1.092736 2.186290 2.786663 1.757850 7 H 3.036882 2.194200 1.091164 1.767602 2.789494 8 H 2.786669 2.186294 1.092736 1.748031 2.384116 6 7 8 6 H 0.000000 7 H 2.384109 0.000000 8 H 3.033824 1.757848 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.1364313 19.7456837 19.7209581 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0966699375 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.71D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000113 0.001094 -0.000282 Rot= 1.000000 -0.000091 -0.000000 0.000228 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8554690259 A.U. after 5 cycles NFock= 5 Conv=0.96D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000180725 -0.002744211 0.000494805 2 6 0.000173959 0.003970324 -0.000476798 3 6 0.000202709 -0.003970337 -0.000465421 4 1 -0.000210237 0.002744482 0.000482922 5 1 -0.000104401 0.000060269 0.000129609 6 1 0.000129560 -0.000010459 -0.000139987 7 1 -0.000013661 -0.000060448 0.000165951 8 1 0.000002796 0.000010380 -0.000191081 ------------------------------------------------------------------- Cartesian Forces: Max 0.003970337 RMS 0.001411205 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002166599 RMS 0.000641050 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 45 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01171 0.05234 0.05312 0.05392 0.15979 Eigenvalues --- 0.16000 0.16000 0.16000 0.16006 0.16739 Eigenvalues --- 0.28244 0.34625 0.34636 0.34636 0.34636 Eigenvalues --- 0.34638 0.356871000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.73672611D-06 EMin= 1.17131157D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00329523 RMS(Int)= 0.00000869 Iteration 2 RMS(Cart)= 0.00000847 RMS(Int)= 0.00000196 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000196 Iteration 1 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06324 0.00001 0.00000 0.00002 0.00002 2.06326 R2 2.90653 -0.00003 0.00000 -0.00034 -0.00034 2.90619 R3 2.06200 0.00008 0.00000 0.00002 0.00002 2.06202 R4 2.06497 -0.00008 0.00000 0.00005 0.00005 2.06502 R5 2.06324 0.00001 0.00000 0.00002 0.00002 2.06326 R6 2.06200 0.00008 0.00000 0.00002 0.00002 2.06202 R7 2.06497 -0.00008 0.00000 0.00005 0.00005 2.06502 A1 1.94820 -0.00000 0.00000 -0.00010 -0.00010 1.94810 A2 1.88734 -0.00069 0.00000 0.00312 0.00312 1.89046 A3 1.85518 0.00073 0.00000 -0.00304 -0.00305 1.85213 A4 1.95504 -0.00033 0.00000 0.00155 0.00155 1.95658 A5 1.94227 0.00031 0.00000 -0.00173 -0.00173 1.94054 A6 1.87106 0.00002 0.00000 0.00010 0.00010 1.87115 A7 1.94820 -0.00000 0.00000 -0.00010 -0.00010 1.94810 A8 1.95503 -0.00033 0.00000 0.00155 0.00155 1.95658 A9 1.94227 0.00031 0.00000 -0.00173 -0.00173 1.94054 A10 1.88734 -0.00069 0.00000 0.00312 0.00312 1.89046 A11 1.85518 0.00073 0.00000 -0.00304 -0.00305 1.85213 A12 1.87105 0.00002 0.00000 0.00010 0.00010 1.87115 D1 0.38397 0.00217 0.00000 0.00000 0.00000 0.38397 D2 2.50334 0.00104 0.00000 0.00507 0.00507 2.50841 D3 -1.68557 0.00105 0.00000 0.00505 0.00505 -1.68052 D4 2.50334 0.00104 0.00000 0.00507 0.00507 2.50841 D5 -1.66047 -0.00010 0.00000 0.01013 0.01013 -1.65034 D6 0.43380 -0.00009 0.00000 0.01012 0.01012 0.44392 D7 -1.68557 0.00105 0.00000 0.00505 0.00505 -1.68052 D8 0.43380 -0.00009 0.00000 0.01012 0.01012 0.44392 D9 2.52808 -0.00008 0.00000 0.01010 0.01010 2.53818 Item Value Threshold Converged? Maximum Force 0.000121 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.007820 0.001800 NO RMS Displacement 0.003296 0.001200 NO Predicted change in Energy=-3.380495D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.000512 -0.204274 0.020370 2 6 0 0.001519 -0.006964 1.094224 3 6 0 1.429485 0.006963 1.665031 4 1 0 2.171187 0.204275 0.888473 5 1 0 -0.628065 -0.753377 1.581204 6 1 0 -0.485714 0.962309 1.225524 7 1 0 1.549902 0.753377 2.451811 8 1 0 1.691959 -0.962307 2.096015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091832 0.000000 3 C 2.189616 1.537888 0.000000 4 H 2.374192 2.189615 1.091832 0.000000 5 H 1.769615 1.091173 2.195144 3.038550 0.000000 6 H 1.746062 1.092760 2.184911 2.783404 1.757939 7 H 3.038550 2.195142 1.091173 1.769615 2.787796 8 H 2.783410 2.184915 1.092760 1.746062 2.385623 6 7 8 6 H 0.000000 7 H 2.385616 0.000000 8 H 3.033836 1.757937 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.1297388 19.7525985 19.7225989 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0988639082 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.71D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000136 -0.001149 0.000341 Rot= 1.000000 0.000096 -0.000000 -0.000240 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8554723960 A.U. after 6 cycles NFock= 6 Conv=0.28D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000199173 -0.003084210 0.000567165 2 6 0.000188673 0.004698132 -0.000573296 3 6 0.000258540 -0.004698135 -0.000545478 4 1 -0.000246754 0.003084479 0.000548047 5 1 -0.000001092 0.000000659 -0.000000093 6 1 -0.000001572 -0.000000670 0.000001257 7 1 0.000000920 -0.000000844 0.000000769 8 1 0.000000458 0.000000589 0.000001629 ------------------------------------------------------------------- Cartesian Forces: Max 0.004698135 RMS 0.001640916 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002485259 RMS 0.000731463 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 45 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.37D-06 DEPred=-3.38D-06 R= 9.97D-01 TightC=F SS= 1.41D+00 RLast= 2.37D-02 DXNew= 5.0454D-01 7.1047D-02 Trust test= 9.97D-01 RLast= 2.37D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01176 0.05217 0.05313 0.05410 0.15975 Eigenvalues --- 0.16000 0.16000 0.16000 0.16006 0.16739 Eigenvalues --- 0.28244 0.34625 0.34636 0.34636 0.34636 Eigenvalues --- 0.34638 0.356861000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.17579986D-02 Quartic linear search produced a step of -0.00108. Iteration 1 RMS(Cart)= 0.00001599 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06326 -0.00000 -0.00000 -0.00000 -0.00000 2.06326 R2 2.90619 -0.00000 0.00000 -0.00000 -0.00000 2.90619 R3 2.06202 0.00000 -0.00000 0.00000 0.00000 2.06202 R4 2.06502 0.00000 -0.00000 0.00000 0.00000 2.06502 R5 2.06326 -0.00000 -0.00000 -0.00000 -0.00000 2.06326 R6 2.06202 0.00000 -0.00000 0.00000 0.00000 2.06202 R7 2.06502 0.00000 -0.00000 0.00000 0.00000 2.06502 A1 1.94810 -0.00001 0.00000 0.00003 0.00003 1.94813 A2 1.89046 -0.00081 -0.00000 -0.00000 -0.00001 1.89046 A3 1.85213 0.00085 0.00000 -0.00000 -0.00000 1.85213 A4 1.95658 -0.00044 -0.00000 -0.00000 -0.00000 1.95658 A5 1.94054 0.00045 0.00000 0.00000 0.00000 1.94054 A6 1.87115 0.00000 -0.00000 -0.00002 -0.00002 1.87113 A7 1.94810 -0.00001 0.00000 0.00003 0.00003 1.94813 A8 1.95658 -0.00044 -0.00000 -0.00000 -0.00000 1.95658 A9 1.94054 0.00045 0.00000 0.00000 0.00000 1.94055 A10 1.89046 -0.00081 -0.00000 -0.00000 -0.00001 1.89046 A11 1.85213 0.00085 0.00000 -0.00000 -0.00000 1.85213 A12 1.87115 0.00000 -0.00000 -0.00002 -0.00002 1.87113 D1 0.38397 0.00249 -0.00000 0.00000 0.00000 0.38397 D2 2.50841 0.00112 -0.00001 0.00001 0.00001 2.50842 D3 -1.68052 0.00113 -0.00001 -0.00001 -0.00002 -1.68054 D4 2.50841 0.00112 -0.00001 0.00001 0.00001 2.50842 D5 -1.65034 -0.00025 -0.00001 0.00003 0.00002 -1.65032 D6 0.44392 -0.00024 -0.00001 0.00000 -0.00001 0.44391 D7 -1.68052 0.00113 -0.00001 -0.00001 -0.00002 -1.68054 D8 0.44392 -0.00024 -0.00001 0.00000 -0.00001 0.44391 D9 2.53818 -0.00023 -0.00001 -0.00003 -0.00004 2.53814 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000049 0.001800 YES RMS Displacement 0.000016 0.001200 YES Predicted change in Energy=-7.336360D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0918 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5379 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0912 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0928 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0918 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0912 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0928 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.6179 -DE/DX = 0.0 ! ! A2 A(1,2,5) 108.3156 -DE/DX = -0.0008 ! ! A3 A(1,2,6) 106.1194 -DE/DX = 0.0008 ! ! A4 A(3,2,5) 112.1039 -DE/DX = -0.0004 ! ! A5 A(3,2,6) 111.1847 -DE/DX = 0.0004 ! ! A6 A(5,2,6) 107.2093 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.6178 -DE/DX = 0.0 ! ! A8 A(2,3,7) 112.1038 -DE/DX = -0.0004 ! ! A9 A(2,3,8) 111.185 -DE/DX = 0.0004 ! ! A10 A(4,3,7) 108.3156 -DE/DX = -0.0008 ! ! A11 A(4,3,8) 106.1194 -DE/DX = 0.0008 ! ! A12 A(7,3,8) 107.2091 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 21.9998 -DE/DX = 0.0025 ! ! D2 D(1,2,3,7) 143.7212 -DE/DX = 0.0011 ! ! D3 D(1,2,3,8) -96.2867 -DE/DX = 0.0011 ! ! D4 D(5,2,3,4) 143.7212 -DE/DX = 0.0011 ! ! D5 D(5,2,3,7) -94.5574 -DE/DX = -0.0003 ! ! D6 D(5,2,3,8) 25.4347 -DE/DX = -0.0002 ! ! D7 D(6,2,3,4) -96.2865 -DE/DX = 0.0011 ! ! D8 D(6,2,3,7) 25.4348 -DE/DX = -0.0002 ! ! D9 D(6,2,3,8) 145.4269 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00068549 RMS(Int)= 0.00126472 Iteration 2 RMS(Cart)= 0.00000156 RMS(Int)= 0.00126472 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126472 Iteration 1 RMS(Cart)= 0.00040286 RMS(Int)= 0.00074313 Iteration 2 RMS(Cart)= 0.00023679 RMS(Int)= 0.00082828 Iteration 3 RMS(Cart)= 0.00013918 RMS(Int)= 0.00094316 Iteration 4 RMS(Cart)= 0.00008180 RMS(Int)= 0.00102581 Iteration 5 RMS(Cart)= 0.00004808 RMS(Int)= 0.00107835 Iteration 6 RMS(Cart)= 0.00002826 RMS(Int)= 0.00111038 Iteration 7 RMS(Cart)= 0.00001661 RMS(Int)= 0.00112957 Iteration 8 RMS(Cart)= 0.00000976 RMS(Int)= 0.00114097 Iteration 9 RMS(Cart)= 0.00000574 RMS(Int)= 0.00114771 Iteration 10 RMS(Cart)= 0.00000337 RMS(Int)= 0.00115168 Iteration 11 RMS(Cart)= 0.00000198 RMS(Int)= 0.00115402 Iteration 12 RMS(Cart)= 0.00000116 RMS(Int)= 0.00115540 Iteration 13 RMS(Cart)= 0.00000068 RMS(Int)= 0.00115621 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.000974 -0.206830 0.020785 2 6 0 0.001620 -0.005787 1.093946 3 6 0 1.429603 0.005787 1.664759 4 1 0 2.171236 0.206830 0.889092 5 1 0 -0.627598 -0.752336 1.581193 6 1 0 -0.485796 0.963371 1.225407 7 1 0 1.549570 0.752336 2.451482 8 1 0 1.692099 -0.963369 2.095987 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091833 0.000000 3 C 2.189614 1.537887 0.000000 4 H 2.375620 2.189613 1.091832 0.000000 5 H 1.767797 1.091173 2.194039 3.038499 0.000000 6 H 1.748009 1.092760 2.186035 2.783034 1.757937 7 H 3.038498 2.194038 1.091173 1.767797 2.785947 8 H 2.783040 2.186039 1.092760 1.748009 2.385486 6 7 8 6 H 0.000000 7 H 2.385479 0.000000 8 H 3.035369 1.757935 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.1283088 19.7503611 19.7248328 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0987549453 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.71D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000115 0.001093 -0.000288 Rot= 1.000000 -0.000091 -0.000000 0.000228 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8555218598 A.U. after 5 cycles NFock= 5 Conv=0.98D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000187071 -0.002770880 0.000511284 2 6 0.000179957 0.004011069 -0.000493095 3 6 0.000209604 -0.004011081 -0.000481372 4 1 -0.000217009 0.002771161 0.000499223 5 1 -0.000104122 0.000060847 0.000129289 6 1 0.000129710 -0.000011364 -0.000139790 7 1 -0.000013633 -0.000061035 0.000165525 8 1 0.000002565 0.000011283 -0.000191063 ------------------------------------------------------------------- Cartesian Forces: Max 0.004011081 RMS 0.001426157 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002189952 RMS 0.000647909 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 46 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01176 0.05234 0.05313 0.05394 0.15978 Eigenvalues --- 0.16000 0.16000 0.16000 0.16006 0.16739 Eigenvalues --- 0.28244 0.34625 0.34636 0.34636 0.34636 Eigenvalues --- 0.34638 0.356861000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.70248008D-06 EMin= 1.17574422D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00328107 RMS(Int)= 0.00000862 Iteration 2 RMS(Cart)= 0.00000840 RMS(Int)= 0.00000194 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000194 Iteration 1 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06327 0.00001 0.00000 0.00002 0.00002 2.06329 R2 2.90619 -0.00003 0.00000 -0.00034 -0.00034 2.90584 R3 2.06202 0.00008 0.00000 0.00002 0.00002 2.06204 R4 2.06502 -0.00008 0.00000 0.00004 0.00004 2.06506 R5 2.06326 0.00001 0.00000 0.00002 0.00002 2.06329 R6 2.06202 0.00008 0.00000 0.00002 0.00002 2.06204 R7 2.06502 -0.00008 0.00000 0.00004 0.00004 2.06506 A1 1.94810 -0.00000 0.00000 -0.00010 -0.00010 1.94799 A2 1.88762 -0.00070 0.00000 0.00311 0.00311 1.89073 A3 1.85510 0.00074 0.00000 -0.00303 -0.00303 1.85207 A4 1.95502 -0.00033 0.00000 0.00154 0.00154 1.95656 A5 1.94211 0.00031 0.00000 -0.00172 -0.00172 1.94039 A6 1.87115 0.00002 0.00000 0.00010 0.00010 1.87125 A7 1.94810 -0.00000 0.00000 -0.00010 -0.00011 1.94799 A8 1.95502 -0.00033 0.00000 0.00154 0.00154 1.95656 A9 1.94211 0.00031 0.00000 -0.00172 -0.00172 1.94039 A10 1.88762 -0.00070 0.00000 0.00311 0.00311 1.89073 A11 1.85510 0.00074 0.00000 -0.00303 -0.00303 1.85207 A12 1.87115 0.00002 0.00000 0.00010 0.00010 1.87125 D1 0.39269 0.00219 0.00000 0.00000 0.00000 0.39270 D2 2.51234 0.00105 0.00000 0.00504 0.00505 2.51738 D3 -1.67657 0.00106 0.00000 0.00503 0.00503 -1.67154 D4 2.51234 0.00105 0.00000 0.00504 0.00505 2.51738 D5 -1.65120 -0.00010 0.00000 0.01009 0.01009 -1.64111 D6 0.44307 -0.00009 0.00000 0.01007 0.01007 0.45315 D7 -1.67657 0.00106 0.00000 0.00503 0.00503 -1.67154 D8 0.44308 -0.00009 0.00000 0.01007 0.01007 0.45315 D9 2.53735 -0.00008 0.00000 0.01006 0.01006 2.54741 Item Value Threshold Converged? Maximum Force 0.000121 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.007792 0.001800 NO RMS Displacement 0.003281 0.001200 NO Predicted change in Energy=-3.363484D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.000599 -0.208711 0.021261 2 6 0 0.001582 -0.007017 1.094314 3 6 0 1.429377 0.007017 1.665052 4 1 0 2.170636 0.208712 0.889178 5 1 0 -0.629240 -0.750300 1.584492 6 1 0 -0.483932 0.963693 1.221488 7 1 0 1.548486 0.750300 2.455003 8 1 0 1.693451 -0.963691 2.091864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091846 0.000000 3 C 2.189388 1.537706 0.000000 4 H 2.375244 2.189387 1.091845 0.000000 5 H 1.769801 1.091182 2.194976 3.040143 0.000000 6 H 1.746049 1.092784 2.184659 2.779777 1.758026 7 H 3.040142 2.194975 1.091182 1.769801 2.784255 8 H 2.779783 2.184663 1.092784 1.746049 2.387017 6 7 8 6 H 0.000000 7 H 2.387011 0.000000 8 H 3.035352 1.758024 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.1215688 19.7573464 19.7264603 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1009632326 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.71D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000138 -0.001143 0.000347 Rot= 1.000000 0.000095 -0.000000 -0.000239 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8555252129 A.U. after 6 cycles NFock= 6 Conv=0.28D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000205773 -0.003108533 0.000584809 2 6 0.000195009 0.004734938 -0.000591024 3 6 0.000266174 -0.004734939 -0.000562697 4 1 -0.000254141 0.003108812 0.000565366 5 1 -0.000001089 0.000000662 -0.000000103 6 1 -0.000001583 -0.000000683 0.000001268 7 1 0.000000934 -0.000000855 0.000000757 8 1 0.000000470 0.000000599 0.000001624 ------------------------------------------------------------------- Cartesian Forces: Max 0.004734939 RMS 0.001654670 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002506980 RMS 0.000737881 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 46 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.35D-06 DEPred=-3.36D-06 R= 9.97D-01 TightC=F SS= 1.41D+00 RLast= 2.36D-02 DXNew= 5.0454D-01 7.0726D-02 Trust test= 9.97D-01 RLast= 2.36D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01180 0.05217 0.05313 0.05412 0.15974 Eigenvalues --- 0.16000 0.16000 0.16000 0.16006 0.16739 Eigenvalues --- 0.28243 0.34625 0.34636 0.34636 0.34636 Eigenvalues --- 0.34638 0.356861000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.18026708D-02 Quartic linear search produced a step of -0.00107. Iteration 1 RMS(Cart)= 0.00001607 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06329 -0.00000 -0.00000 -0.00000 -0.00000 2.06329 R2 2.90584 -0.00000 0.00000 -0.00000 -0.00000 2.90584 R3 2.06204 0.00000 -0.00000 0.00000 0.00000 2.06204 R4 2.06506 0.00000 -0.00000 0.00000 0.00000 2.06506 R5 2.06329 -0.00000 -0.00000 -0.00000 -0.00000 2.06329 R6 2.06204 0.00000 -0.00000 0.00000 0.00000 2.06204 R7 2.06506 0.00000 -0.00000 0.00000 0.00000 2.06506 A1 1.94799 -0.00001 0.00000 0.00003 0.00003 1.94802 A2 1.89073 -0.00081 -0.00000 -0.00000 -0.00001 1.89072 A3 1.85207 0.00085 0.00000 -0.00000 -0.00000 1.85207 A4 1.95656 -0.00045 -0.00000 -0.00000 -0.00000 1.95656 A5 1.94039 0.00045 0.00000 0.00000 0.00000 1.94039 A6 1.87125 0.00000 -0.00000 -0.00002 -0.00002 1.87123 A7 1.94799 -0.00001 0.00000 0.00003 0.00003 1.94802 A8 1.95656 -0.00045 -0.00000 -0.00000 -0.00000 1.95656 A9 1.94039 0.00045 0.00000 0.00000 0.00000 1.94039 A10 1.89073 -0.00081 -0.00000 -0.00000 -0.00001 1.89072 A11 1.85207 0.00085 0.00000 -0.00000 -0.00000 1.85207 A12 1.87125 0.00000 -0.00000 -0.00002 -0.00002 1.87122 D1 0.39270 0.00251 -0.00000 0.00000 0.00000 0.39270 D2 2.51738 0.00113 -0.00001 0.00001 0.00001 2.51739 D3 -1.67154 0.00114 -0.00001 -0.00001 -0.00002 -1.67156 D4 2.51738 0.00113 -0.00001 0.00001 0.00001 2.51739 D5 -1.64111 -0.00025 -0.00001 0.00003 0.00002 -1.64110 D6 0.45315 -0.00024 -0.00001 0.00000 -0.00001 0.45313 D7 -1.67154 0.00114 -0.00001 -0.00001 -0.00002 -1.67156 D8 0.45315 -0.00024 -0.00001 0.00000 -0.00001 0.45314 D9 2.54741 -0.00023 -0.00001 -0.00003 -0.00004 2.54737 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000050 0.001800 YES RMS Displacement 0.000016 0.001200 YES Predicted change in Energy=-7.404278D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0918 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5377 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0912 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0928 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0918 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0912 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0928 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.6117 -DE/DX = 0.0 ! ! A2 A(1,2,5) 108.3306 -DE/DX = -0.0008 ! ! A3 A(1,2,6) 106.1157 -DE/DX = 0.0009 ! ! A4 A(3,2,5) 112.1029 -DE/DX = -0.0004 ! ! A5 A(3,2,6) 111.176 -DE/DX = 0.0005 ! ! A6 A(5,2,6) 107.2146 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.6117 -DE/DX = 0.0 ! ! A8 A(2,3,7) 112.1028 -DE/DX = -0.0004 ! ! A9 A(2,3,8) 111.1763 -DE/DX = 0.0005 ! ! A10 A(4,3,7) 108.3306 -DE/DX = -0.0008 ! ! A11 A(4,3,8) 106.1157 -DE/DX = 0.0009 ! ! A12 A(7,3,8) 107.2144 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 22.4998 -DE/DX = 0.0025 ! ! D2 D(1,2,3,7) 144.2354 -DE/DX = 0.0011 ! ! D3 D(1,2,3,8) -95.7724 -DE/DX = 0.0011 ! ! D4 D(5,2,3,4) 144.2355 -DE/DX = 0.0011 ! ! D5 D(5,2,3,7) -94.0289 -DE/DX = -0.0003 ! ! D6 D(5,2,3,8) 25.9633 -DE/DX = -0.0002 ! ! D7 D(6,2,3,4) -95.7721 -DE/DX = 0.0011 ! ! D8 D(6,2,3,7) 25.9634 -DE/DX = -0.0002 ! ! D9 D(6,2,3,8) 145.9557 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00068584 RMS(Int)= 0.00126475 Iteration 2 RMS(Cart)= 0.00000156 RMS(Int)= 0.00126475 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126475 Iteration 1 RMS(Cart)= 0.00040308 RMS(Int)= 0.00074318 Iteration 2 RMS(Cart)= 0.00023694 RMS(Int)= 0.00082834 Iteration 3 RMS(Cart)= 0.00013927 RMS(Int)= 0.00094323 Iteration 4 RMS(Cart)= 0.00008186 RMS(Int)= 0.00102590 Iteration 5 RMS(Cart)= 0.00004812 RMS(Int)= 0.00107844 Iteration 6 RMS(Cart)= 0.00002828 RMS(Int)= 0.00111049 Iteration 7 RMS(Cart)= 0.00001662 RMS(Int)= 0.00112968 Iteration 8 RMS(Cart)= 0.00000977 RMS(Int)= 0.00114108 Iteration 9 RMS(Cart)= 0.00000574 RMS(Int)= 0.00114783 Iteration 10 RMS(Cart)= 0.00000338 RMS(Int)= 0.00115180 Iteration 11 RMS(Cart)= 0.00000198 RMS(Int)= 0.00115414 Iteration 12 RMS(Cart)= 0.00000117 RMS(Int)= 0.00115552 Iteration 13 RMS(Cart)= 0.00000069 RMS(Int)= 0.00115633 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.001072 -0.211265 0.021686 2 6 0 0.001685 -0.005842 1.094030 3 6 0 1.429498 0.005841 1.664775 4 1 0 2.170686 0.211266 0.889812 5 1 0 -0.628766 -0.749259 1.584481 6 1 0 -0.484013 0.964755 1.221368 7 1 0 1.548150 0.749259 2.454668 8 1 0 1.693591 -0.964753 2.091832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091846 0.000000 3 C 2.189386 1.537705 0.000000 4 H 2.376702 2.189385 1.091846 0.000000 5 H 1.767984 1.091183 2.193872 3.040083 0.000000 6 H 1.747997 1.092784 2.185783 2.779407 1.758024 7 H 3.040083 2.193871 1.091183 1.767983 2.782400 8 H 2.779413 2.185787 1.092784 1.747997 2.386878 6 7 8 6 H 0.000000 7 H 2.386871 0.000000 8 H 3.036885 1.758022 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.1201267 19.7550576 19.7287414 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1008522014 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.72D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000118 0.001092 -0.000294 Rot= 1.000000 -0.000091 -0.000000 0.000228 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8555751374 A.U. after 5 cycles NFock= 5 Conv=0.99D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000193369 -0.002795134 0.000527541 2 6 0.000185913 0.004048128 -0.000509180 3 6 0.000216382 -0.004048138 -0.000497139 4 1 -0.000223663 0.002795422 0.000515331 5 1 -0.000103847 0.000061421 0.000128971 6 1 0.000129854 -0.000012265 -0.000139588 7 1 -0.000013603 -0.000061617 0.000165101 8 1 0.000002333 0.000012182 -0.000191036 ------------------------------------------------------------------- Cartesian Forces: Max 0.004048138 RMS 0.001439858 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002211436 RMS 0.000654222 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 47 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01180 0.05234 0.05314 0.05395 0.15978 Eigenvalues --- 0.16000 0.16000 0.16000 0.16007 0.16739 Eigenvalues --- 0.28243 0.34625 0.34636 0.34636 0.34636 Eigenvalues --- 0.34638 0.356861000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.66825652D-06 EMin= 1.18020909D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00326693 RMS(Int)= 0.00000854 Iteration 2 RMS(Cart)= 0.00000833 RMS(Int)= 0.00000192 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000192 Iteration 1 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06329 0.00001 0.00000 0.00002 0.00002 2.06332 R2 2.90584 -0.00003 0.00000 -0.00034 -0.00034 2.90550 R3 2.06204 0.00008 0.00000 0.00002 0.00002 2.06205 R4 2.06506 -0.00008 0.00000 0.00004 0.00004 2.06510 R5 2.06329 0.00001 0.00000 0.00002 0.00002 2.06331 R6 2.06204 0.00008 0.00000 0.00002 0.00002 2.06205 R7 2.06506 -0.00008 0.00000 0.00004 0.00004 2.06511 A1 1.94799 -0.00000 0.00000 -0.00010 -0.00011 1.94788 A2 1.88788 -0.00071 0.00000 0.00310 0.00309 1.89097 A3 1.85504 0.00074 0.00000 -0.00302 -0.00302 1.85202 A4 1.95501 -0.00034 0.00000 0.00153 0.00153 1.95654 A5 1.94196 0.00032 0.00000 -0.00171 -0.00172 1.94024 A6 1.87124 0.00002 0.00000 0.00010 0.00010 1.87134 A7 1.94799 -0.00000 0.00000 -0.00010 -0.00011 1.94788 A8 1.95500 -0.00034 0.00000 0.00153 0.00153 1.95654 A9 1.94196 0.00032 0.00000 -0.00171 -0.00172 1.94025 A10 1.88788 -0.00071 0.00000 0.00310 0.00309 1.89097 A11 1.85504 0.00074 0.00000 -0.00302 -0.00302 1.85202 A12 1.87124 0.00002 0.00000 0.00010 0.00010 1.87134 D1 0.40142 0.00221 0.00000 0.00000 0.00000 0.40142 D2 2.52131 0.00106 0.00000 0.00502 0.00502 2.52634 D3 -1.66759 0.00107 0.00000 0.00501 0.00501 -1.66259 D4 2.52131 0.00106 0.00000 0.00502 0.00502 2.52634 D5 -1.64198 -0.00010 0.00000 0.01004 0.01004 -1.63194 D6 0.45230 -0.00009 0.00000 0.01003 0.01003 0.46233 D7 -1.66759 0.00107 0.00000 0.00501 0.00501 -1.66258 D8 0.45230 -0.00009 0.00000 0.01003 0.01003 0.46233 D9 2.54658 -0.00008 0.00000 0.01001 0.01001 2.55659 Item Value Threshold Converged? Maximum Force 0.000121 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.007764 0.001800 NO RMS Displacement 0.003267 0.001200 NO Predicted change in Energy=-3.346475D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.000693 -0.213137 0.022169 2 6 0 0.001645 -0.007065 1.094403 3 6 0 1.429270 0.007065 1.665073 4 1 0 2.170079 0.213138 0.889900 5 1 0 -0.630401 -0.747216 1.587753 6 1 0 -0.482155 0.965056 1.217465 7 1 0 1.547080 0.747216 2.458166 8 1 0 1.694936 -0.965054 2.087724 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091859 0.000000 3 C 2.189159 1.537523 0.000000 4 H 2.376324 2.189158 1.091859 0.000000 5 H 1.769979 1.091192 2.194804 3.041704 0.000000 6 H 1.746046 1.092806 2.184410 2.776152 1.758114 7 H 3.041704 2.194803 1.091192 1.769979 2.780714 8 H 2.776158 2.184413 1.092807 1.746046 2.388434 6 7 8 6 H 0.000000 7 H 2.388428 0.000000 8 H 3.036840 1.758112 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.1133443 19.7621090 19.7303529 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1030730202 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.72D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000140 -0.001137 0.000352 Rot= 1.000000 0.000095 -0.000000 -0.000237 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8555784735 A.U. after 6 cycles NFock= 6 Conv=0.28D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000212317 -0.003130440 0.000602207 2 6 0.000201308 0.004768055 -0.000608500 3 6 0.000273661 -0.004768054 -0.000579707 4 1 -0.000261400 0.003130725 0.000582469 5 1 -0.000001086 0.000000664 -0.000000111 6 1 -0.000001593 -0.000000695 0.000001278 7 1 0.000000946 -0.000000865 0.000000743 8 1 0.000000481 0.000000609 0.000001620 ------------------------------------------------------------------- Cartesian Forces: Max 0.004768055 RMS 0.001667169 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002526834 RMS 0.000743750 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 47 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.34D-06 DEPred=-3.35D-06 R= 9.97D-01 TightC=F SS= 1.41D+00 RLast= 2.35D-02 DXNew= 5.0454D-01 7.0405D-02 Trust test= 9.97D-01 RLast= 2.35D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01185 0.05217 0.05314 0.05413 0.15974 Eigenvalues --- 0.16000 0.16000 0.16000 0.16007 0.16739 Eigenvalues --- 0.28243 0.34625 0.34636 0.34636 0.34636 Eigenvalues --- 0.34638 0.356851000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.18476321D-02 Quartic linear search produced a step of -0.00107. Iteration 1 RMS(Cart)= 0.00001614 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06332 -0.00000 -0.00000 -0.00000 -0.00000 2.06332 R2 2.90550 -0.00000 0.00000 -0.00000 -0.00000 2.90550 R3 2.06205 0.00000 -0.00000 0.00000 0.00000 2.06206 R4 2.06510 0.00000 -0.00000 0.00000 0.00000 2.06511 R5 2.06331 -0.00000 -0.00000 -0.00000 -0.00000 2.06331 R6 2.06205 0.00000 -0.00000 0.00000 0.00000 2.06206 R7 2.06511 0.00000 -0.00000 0.00000 0.00000 2.06511 A1 1.94788 -0.00001 0.00000 0.00003 0.00003 1.94791 A2 1.89097 -0.00082 -0.00000 -0.00000 -0.00001 1.89097 A3 1.85202 0.00086 0.00000 -0.00000 -0.00000 1.85202 A4 1.95654 -0.00045 -0.00000 -0.00000 -0.00000 1.95654 A5 1.94024 0.00045 0.00000 0.00000 0.00000 1.94024 A6 1.87134 0.00000 -0.00000 -0.00002 -0.00002 1.87132 A7 1.94788 -0.00001 0.00000 0.00003 0.00003 1.94791 A8 1.95654 -0.00045 -0.00000 -0.00000 -0.00000 1.95654 A9 1.94025 0.00045 0.00000 0.00000 0.00000 1.94025 A10 1.89097 -0.00082 -0.00000 -0.00000 -0.00001 1.89097 A11 1.85202 0.00086 0.00000 -0.00000 -0.00000 1.85202 A12 1.87134 0.00000 -0.00000 -0.00002 -0.00002 1.87132 D1 0.40142 0.00253 -0.00000 0.00000 0.00000 0.40142 D2 2.52634 0.00114 -0.00001 0.00001 0.00001 2.52634 D3 -1.66259 0.00115 -0.00001 -0.00001 -0.00002 -1.66261 D4 2.52634 0.00114 -0.00001 0.00001 0.00001 2.52635 D5 -1.63194 -0.00026 -0.00001 0.00003 0.00002 -1.63192 D6 0.46233 -0.00024 -0.00001 0.00000 -0.00001 0.46232 D7 -1.66258 0.00115 -0.00001 -0.00001 -0.00002 -1.66260 D8 0.46233 -0.00024 -0.00001 0.00000 -0.00001 0.46232 D9 2.55659 -0.00023 -0.00001 -0.00003 -0.00004 2.55655 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000050 0.001800 YES RMS Displacement 0.000016 0.001200 YES Predicted change in Energy=-7.466942D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0919 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5375 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0912 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0928 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0919 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0912 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0928 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.6055 -DE/DX = 0.0 ! ! A2 A(1,2,5) 108.3448 -DE/DX = -0.0008 ! ! A3 A(1,2,6) 106.1128 -DE/DX = 0.0009 ! ! A4 A(3,2,5) 112.1015 -DE/DX = -0.0005 ! ! A5 A(3,2,6) 111.1676 -DE/DX = 0.0005 ! ! A6 A(5,2,6) 107.2201 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.6054 -DE/DX = 0.0 ! ! A8 A(2,3,7) 112.1014 -DE/DX = -0.0005 ! ! A9 A(2,3,8) 111.1679 -DE/DX = 0.0005 ! ! A10 A(4,3,7) 108.3448 -DE/DX = -0.0008 ! ! A11 A(4,3,8) 106.1129 -DE/DX = 0.0009 ! ! A12 A(7,3,8) 107.2199 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 22.9998 -DE/DX = 0.0025 ! ! D2 D(1,2,3,7) 144.7483 -DE/DX = 0.0011 ! ! D3 D(1,2,3,8) -95.2593 -DE/DX = 0.0011 ! ! D4 D(5,2,3,4) 144.7484 -DE/DX = 0.0011 ! ! D5 D(5,2,3,7) -93.5031 -DE/DX = -0.0003 ! ! D6 D(5,2,3,8) 26.4893 -DE/DX = -0.0002 ! ! D7 D(6,2,3,4) -95.259 -DE/DX = 0.0011 ! ! D8 D(6,2,3,7) 26.4895 -DE/DX = -0.0002 ! ! D9 D(6,2,3,8) 146.4819 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00068620 RMS(Int)= 0.00126478 Iteration 2 RMS(Cart)= 0.00000155 RMS(Int)= 0.00126478 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126478 Iteration 1 RMS(Cart)= 0.00040331 RMS(Int)= 0.00074323 Iteration 2 RMS(Cart)= 0.00023709 RMS(Int)= 0.00082840 Iteration 3 RMS(Cart)= 0.00013936 RMS(Int)= 0.00094330 Iteration 4 RMS(Cart)= 0.00008192 RMS(Int)= 0.00102598 Iteration 5 RMS(Cart)= 0.00004815 RMS(Int)= 0.00107854 Iteration 6 RMS(Cart)= 0.00002830 RMS(Int)= 0.00111059 Iteration 7 RMS(Cart)= 0.00001664 RMS(Int)= 0.00112979 Iteration 8 RMS(Cart)= 0.00000978 RMS(Int)= 0.00114120 Iteration 9 RMS(Cart)= 0.00000575 RMS(Int)= 0.00114794 Iteration 10 RMS(Cart)= 0.00000338 RMS(Int)= 0.00115192 Iteration 11 RMS(Cart)= 0.00000199 RMS(Int)= 0.00115426 Iteration 12 RMS(Cart)= 0.00000117 RMS(Int)= 0.00115564 Iteration 13 RMS(Cart)= 0.00000069 RMS(Int)= 0.00115645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.001176 -0.215689 0.022602 2 6 0 0.001751 -0.005891 1.094113 3 6 0 1.429394 0.005890 1.664790 4 1 0 2.170130 0.215690 0.890548 5 1 0 -0.629921 -0.746177 1.587741 6 1 0 -0.482233 0.966117 1.217342 7 1 0 1.546740 0.746177 2.457827 8 1 0 1.695077 -0.966116 2.087689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091860 0.000000 3 C 2.189157 1.537522 0.000000 4 H 2.377811 2.189156 1.091859 0.000000 5 H 1.768162 1.091193 2.193700 3.041636 0.000000 6 H 1.747994 1.092807 2.185534 2.775781 1.758112 7 H 3.041636 2.193699 1.091193 1.768161 2.778853 8 H 2.775787 2.185538 1.092807 1.747995 2.388292 6 7 8 6 H 0.000000 7 H 2.388285 0.000000 8 H 3.038372 1.758110 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.1118910 19.7597690 19.7326812 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1029600259 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.72D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000120 0.001091 -0.000301 Rot= 1.000000 -0.000091 -0.000000 0.000228 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8556288191 A.U. after 6 cycles NFock= 6 Conv=0.23D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000199612 -0.002816971 0.000543599 2 6 0.000191846 0.004081505 -0.000525088 3 6 0.000223055 -0.004081513 -0.000512762 4 1 -0.000230219 0.002817263 0.000531256 5 1 -0.000103594 0.000061972 0.000128670 6 1 0.000129989 -0.000013149 -0.000139383 7 1 -0.000013570 -0.000062174 0.000164704 8 1 0.000002104 0.000013067 -0.000190996 ------------------------------------------------------------------- Cartesian Forces: Max 0.004081513 RMS 0.001452311 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002231054 RMS 0.000659990 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 48 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01185 0.05234 0.05315 0.05397 0.15977 Eigenvalues --- 0.16000 0.16000 0.16000 0.16007 0.16739 Eigenvalues --- 0.28243 0.34625 0.34636 0.34636 0.34636 Eigenvalues --- 0.34638 0.356851000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.63427041D-06 EMin= 1.18470280D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00325284 RMS(Int)= 0.00000847 Iteration 2 RMS(Cart)= 0.00000826 RMS(Int)= 0.00000191 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000191 Iteration 1 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06332 0.00001 0.00000 0.00002 0.00002 2.06334 R2 2.90550 -0.00003 0.00000 -0.00035 -0.00035 2.90515 R3 2.06206 0.00008 0.00000 0.00002 0.00002 2.06208 R4 2.06511 -0.00009 0.00000 0.00004 0.00004 2.06515 R5 2.06332 0.00001 0.00000 0.00002 0.00002 2.06334 R6 2.06206 0.00008 0.00000 0.00002 0.00002 2.06208 R7 2.06511 -0.00009 0.00000 0.00004 0.00004 2.06515 A1 1.94788 -0.00000 0.00000 -0.00010 -0.00011 1.94777 A2 1.88813 -0.00071 0.00000 0.00308 0.00308 1.89121 A3 1.85499 0.00075 0.00000 -0.00300 -0.00300 1.85198 A4 1.95498 -0.00034 0.00000 0.00153 0.00153 1.95651 A5 1.94181 0.00032 0.00000 -0.00171 -0.00171 1.94010 A6 1.87134 0.00002 0.00000 0.00010 0.00010 1.87144 A7 1.94788 -0.00000 0.00000 -0.00010 -0.00011 1.94777 A8 1.95498 -0.00034 0.00000 0.00153 0.00153 1.95651 A9 1.94182 0.00032 0.00000 -0.00171 -0.00171 1.94010 A10 1.88813 -0.00071 0.00000 0.00308 0.00308 1.89121 A11 1.85499 0.00075 0.00000 -0.00300 -0.00300 1.85199 A12 1.87134 0.00002 0.00000 0.00010 0.00010 1.87144 D1 0.41015 0.00223 0.00000 0.00000 0.00000 0.41015 D2 2.53027 0.00106 0.00000 0.00500 0.00500 2.53526 D3 -1.65864 0.00107 0.00000 0.00498 0.00498 -1.65366 D4 2.53027 0.00106 0.00000 0.00500 0.00500 2.53527 D5 -1.63280 -0.00010 0.00000 0.00999 0.01000 -1.62280 D6 0.46148 -0.00009 0.00000 0.00998 0.00998 0.47146 D7 -1.65863 0.00107 0.00000 0.00498 0.00498 -1.65365 D8 0.46148 -0.00009 0.00000 0.00998 0.00998 0.47146 D9 2.55576 -0.00008 0.00000 0.00997 0.00996 2.56573 Item Value Threshold Converged? Maximum Force 0.000121 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.007736 0.001800 NO RMS Displacement 0.003253 0.001200 NO Predicted change in Energy=-3.329577D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.000793 -0.217551 0.023093 2 6 0 0.001710 -0.007108 1.094491 3 6 0 1.429163 0.007107 1.665093 4 1 0 2.169514 0.217552 0.890638 5 1 0 -0.631551 -0.744127 1.590986 6 1 0 -0.480380 0.966397 1.213455 7 1 0 1.545684 0.744127 2.461301 8 1 0 1.696414 -0.966396 2.083595 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091873 0.000000 3 C 2.188929 1.537339 0.000000 4 H 2.377432 2.188928 1.091873 0.000000 5 H 1.770149 1.091203 2.194627 3.043235 0.000000 6 H 1.746052 1.092829 2.184163 2.772529 1.758203 7 H 3.043235 2.194626 1.091203 1.770149 2.777176 8 H 2.772535 2.184167 1.092829 1.746053 2.389872 6 7 8 6 H 0.000000 7 H 2.389866 0.000000 8 H 3.038300 1.758201 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.1050721 19.7668825 19.7342746 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1051918583 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.72D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000142 -0.001131 0.000357 Rot= 1.000000 0.000094 0.000000 -0.000236 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8556321382 A.U. after 6 cycles NFock= 6 Conv=0.28D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000218792 -0.003149951 0.000619286 2 6 0.000207534 0.004797504 -0.000625636 3 6 0.000280965 -0.004797501 -0.000596419 4 1 -0.000268488 0.003150240 0.000599294 5 1 -0.000001066 0.000000687 -0.000000134 6 1 -0.000001599 -0.000000717 0.000001286 7 1 0.000000957 -0.000000892 0.000000707 8 1 0.000000488 0.000000631 0.000001616 ------------------------------------------------------------------- Cartesian Forces: Max 0.004797504 RMS 0.001678418 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002544825 RMS 0.000749071 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 48 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.32D-06 DEPred=-3.33D-06 R= 9.97D-01 TightC=F SS= 1.41D+00 RLast= 2.34D-02 DXNew= 5.0454D-01 7.0086D-02 Trust test= 9.97D-01 RLast= 2.34D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01189 0.05217 0.05315 0.05415 0.15974 Eigenvalues --- 0.16000 0.16000 0.16000 0.16007 0.16739 Eigenvalues --- 0.28242 0.34624 0.34636 0.34636 0.34636 Eigenvalues --- 0.34638 0.356841000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.18929936D-02 Quartic linear search produced a step of -0.00107. Iteration 1 RMS(Cart)= 0.00001621 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06334 0.00000 -0.00000 0.00000 0.00000 2.06334 R2 2.90515 -0.00000 0.00000 -0.00000 -0.00000 2.90515 R3 2.06208 0.00000 -0.00000 0.00000 0.00000 2.06208 R4 2.06515 0.00000 -0.00000 0.00000 0.00000 2.06515 R5 2.06334 0.00000 -0.00000 0.00000 0.00000 2.06334 R6 2.06208 0.00000 -0.00000 0.00000 0.00000 2.06208 R7 2.06515 0.00000 -0.00000 0.00000 0.00000 2.06515 A1 1.94777 -0.00001 0.00000 0.00003 0.00003 1.94780 A2 1.89121 -0.00083 -0.00000 -0.00000 -0.00001 1.89120 A3 1.85198 0.00087 0.00000 -0.00000 -0.00000 1.85198 A4 1.95651 -0.00045 -0.00000 -0.00000 -0.00000 1.95651 A5 1.94010 0.00046 0.00000 0.00000 0.00000 1.94010 A6 1.87144 0.00000 -0.00000 -0.00002 -0.00002 1.87142 A7 1.94777 -0.00001 0.00000 0.00003 0.00003 1.94780 A8 1.95651 -0.00045 -0.00000 -0.00000 -0.00000 1.95650 A9 1.94010 0.00046 0.00000 0.00000 0.00000 1.94011 A10 1.89121 -0.00083 -0.00000 -0.00000 -0.00001 1.89120 A11 1.85199 0.00087 0.00000 -0.00000 -0.00000 1.85199 A12 1.87144 0.00000 -0.00000 -0.00002 -0.00002 1.87141 D1 0.41015 0.00254 -0.00000 0.00000 0.00000 0.41015 D2 2.53526 0.00114 -0.00001 0.00001 0.00001 2.53527 D3 -1.65366 0.00116 -0.00001 -0.00001 -0.00002 -1.65367 D4 2.53527 0.00114 -0.00001 0.00001 0.00001 2.53528 D5 -1.62280 -0.00026 -0.00001 0.00003 0.00002 -1.62279 D6 0.47146 -0.00024 -0.00001 0.00000 -0.00001 0.47145 D7 -1.65365 0.00116 -0.00001 -0.00001 -0.00002 -1.65367 D8 0.47146 -0.00024 -0.00001 0.00000 -0.00001 0.47145 D9 2.56573 -0.00023 -0.00001 -0.00003 -0.00004 2.56569 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000050 0.001800 YES RMS Displacement 0.000016 0.001200 YES Predicted change in Energy=-7.524374D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0919 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5373 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0912 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0928 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0919 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0912 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0928 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.5992 -DE/DX = 0.0 ! ! A2 A(1,2,5) 108.3583 -DE/DX = -0.0008 ! ! A3 A(1,2,6) 106.1109 -DE/DX = 0.0009 ! ! A4 A(3,2,5) 112.0997 -DE/DX = -0.0005 ! ! A5 A(3,2,6) 111.1596 -DE/DX = 0.0005 ! ! A6 A(5,2,6) 107.2255 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.5992 -DE/DX = 0.0 ! ! A8 A(2,3,7) 112.0996 -DE/DX = -0.0005 ! ! A9 A(2,3,8) 111.1598 -DE/DX = 0.0005 ! ! A10 A(4,3,7) 108.3583 -DE/DX = -0.0008 ! ! A11 A(4,3,8) 106.111 -DE/DX = 0.0009 ! ! A12 A(7,3,8) 107.2254 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 23.4998 -DE/DX = 0.0025 ! ! D2 D(1,2,3,7) 145.26 -DE/DX = 0.0011 ! ! D3 D(1,2,3,8) -94.7475 -DE/DX = 0.0012 ! ! D4 D(5,2,3,4) 145.2601 -DE/DX = 0.0011 ! ! D5 D(5,2,3,7) -92.9798 -DE/DX = -0.0003 ! ! D6 D(5,2,3,8) 27.0128 -DE/DX = -0.0002 ! ! D7 D(6,2,3,4) -94.7472 -DE/DX = 0.0012 ! ! D8 D(6,2,3,7) 27.0129 -DE/DX = -0.0002 ! ! D9 D(6,2,3,8) 147.0055 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00068656 RMS(Int)= 0.00126481 Iteration 2 RMS(Cart)= 0.00000155 RMS(Int)= 0.00126481 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126481 Iteration 1 RMS(Cart)= 0.00040355 RMS(Int)= 0.00074329 Iteration 2 RMS(Cart)= 0.00023724 RMS(Int)= 0.00082845 Iteration 3 RMS(Cart)= 0.00013946 RMS(Int)= 0.00094337 Iteration 4 RMS(Cart)= 0.00008198 RMS(Int)= 0.00102607 Iteration 5 RMS(Cart)= 0.00004819 RMS(Int)= 0.00107864 Iteration 6 RMS(Cart)= 0.00002833 RMS(Int)= 0.00111070 Iteration 7 RMS(Cart)= 0.00001665 RMS(Int)= 0.00112991 Iteration 8 RMS(Cart)= 0.00000979 RMS(Int)= 0.00114132 Iteration 9 RMS(Cart)= 0.00000575 RMS(Int)= 0.00114806 Iteration 10 RMS(Cart)= 0.00000338 RMS(Int)= 0.00115204 Iteration 11 RMS(Cart)= 0.00000199 RMS(Int)= 0.00115439 Iteration 12 RMS(Cart)= 0.00000117 RMS(Int)= 0.00115577 Iteration 13 RMS(Cart)= 0.00000069 RMS(Int)= 0.00115658 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.001287 -0.220101 0.023536 2 6 0 0.001817 -0.005935 1.094195 3 6 0 1.429289 0.005934 1.664804 4 1 0 2.169566 0.220102 0.891300 5 1 0 -0.631065 -0.743089 1.590973 6 1 0 -0.480456 0.967458 1.213329 7 1 0 1.545340 0.743089 2.460957 8 1 0 1.696556 -0.967457 2.083557 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091874 0.000000 3 C 2.188927 1.537339 0.000000 4 H 2.378949 2.188926 1.091873 0.000000 5 H 1.768332 1.091203 2.193523 3.043159 0.000000 6 H 1.748002 1.092829 2.185288 2.772159 1.758201 7 H 3.043159 2.193522 1.091203 1.768332 2.775308 8 H 2.772165 2.185292 1.092829 1.748002 2.389728 6 7 8 6 H 0.000000 7 H 2.389721 0.000000 8 H 3.039831 1.758199 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.1036083 19.7644912 19.7366496 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1050767547 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.72D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000123 0.001090 -0.000307 Rot= 1.000000 -0.000091 -0.000000 0.000228 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8556828656 A.U. after 6 cycles NFock= 6 Conv=0.23D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000205782 -0.002836408 0.000559324 2 6 0.000197685 0.004111211 -0.000540655 3 6 0.000229561 -0.004111216 -0.000528071 4 1 -0.000236598 0.002836701 0.000546893 5 1 -0.000103326 0.000062539 0.000128353 6 1 0.000130122 -0.000014042 -0.000139176 7 1 -0.000013536 -0.000062745 0.000164283 8 1 0.000001873 0.000013960 -0.000190950 ------------------------------------------------------------------- Cartesian Forces: Max 0.004111216 RMS 0.001463511 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002248802 RMS 0.000665212 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 49 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01189 0.05234 0.05315 0.05399 0.15977 Eigenvalues --- 0.16000 0.16000 0.16000 0.16008 0.16739 Eigenvalues --- 0.28242 0.34624 0.34636 0.34636 0.34636 Eigenvalues --- 0.34638 0.356841000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.60008153D-06 EMin= 1.18923641D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00323870 RMS(Int)= 0.00000839 Iteration 2 RMS(Cart)= 0.00000819 RMS(Int)= 0.00000189 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000189 Iteration 1 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06334 0.00001 0.00000 0.00003 0.00003 2.06337 R2 2.90515 -0.00003 0.00000 -0.00035 -0.00035 2.90480 R3 2.06208 0.00008 0.00000 0.00002 0.00002 2.06210 R4 2.06515 -0.00009 0.00000 0.00004 0.00004 2.06519 R5 2.06334 0.00001 0.00000 0.00003 0.00003 2.06337 R6 2.06208 0.00008 0.00000 0.00002 0.00002 2.06210 R7 2.06515 -0.00009 0.00000 0.00004 0.00004 2.06519 A1 1.94777 -0.00000 0.00000 -0.00010 -0.00011 1.94766 A2 1.88837 -0.00072 0.00000 0.00307 0.00306 1.89143 A3 1.85496 0.00076 0.00000 -0.00299 -0.00299 1.85197 A4 1.95495 -0.00034 0.00000 0.00152 0.00152 1.95647 A5 1.94167 0.00032 0.00000 -0.00170 -0.00170 1.93997 A6 1.87143 0.00002 0.00000 0.00010 0.00010 1.87153 A7 1.94777 -0.00000 0.00000 -0.00010 -0.00011 1.94766 A8 1.95495 -0.00034 0.00000 0.00152 0.00152 1.95647 A9 1.94167 0.00032 0.00000 -0.00170 -0.00170 1.93997 A10 1.88837 -0.00072 0.00000 0.00307 0.00306 1.89143 A11 1.85496 0.00076 0.00000 -0.00299 -0.00299 1.85197 A12 1.87143 0.00002 0.00000 0.00010 0.00010 1.87153 D1 0.41887 0.00225 0.00000 0.00000 0.00000 0.41888 D2 2.53919 0.00107 0.00000 0.00497 0.00498 2.54417 D3 -1.64971 0.00108 0.00000 0.00496 0.00496 -1.64474 D4 2.53920 0.00107 0.00000 0.00497 0.00498 2.54417 D5 -1.62367 -0.00010 0.00000 0.00995 0.00995 -1.61372 D6 0.47062 -0.00009 0.00000 0.00993 0.00993 0.48055 D7 -1.64970 0.00108 0.00000 0.00496 0.00496 -1.64474 D8 0.47062 -0.00009 0.00000 0.00994 0.00993 0.48055 D9 2.56490 -0.00008 0.00000 0.00992 0.00992 2.57482 Item Value Threshold Converged? Maximum Force 0.000121 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.007707 0.001800 NO RMS Displacement 0.003239 0.001200 NO Predicted change in Energy=-3.312569D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.000900 -0.221954 0.024033 2 6 0 0.001774 -0.007145 1.094578 3 6 0 1.429056 0.007144 1.665111 4 1 0 2.168943 0.221955 0.891393 5 1 0 -0.632689 -0.741033 1.594192 6 1 0 -0.478609 0.967717 1.209458 7 1 0 1.544298 0.741033 2.464408 8 1 0 1.697886 -0.967716 2.079479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091887 0.000000 3 C 2.188698 1.537155 0.000000 4 H 2.378568 2.188697 1.091887 0.000000 5 H 1.770311 1.091214 2.194446 3.044735 0.000000 6 H 1.746069 1.092851 2.183920 2.768909 1.758292 7 H 3.044735 2.194444 1.091214 1.770311 2.773638 8 H 2.768916 2.183923 1.092851 1.746069 2.391332 6 7 8 6 H 0.000000 7 H 2.391326 0.000000 8 H 3.039732 1.758290 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.0967569 19.7716622 19.7382217 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1073173765 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.72D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000145 -0.001125 0.000363 Rot= 1.000000 0.000094 0.000000 -0.000235 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8556861678 A.U. after 6 cycles NFock= 6 Conv=0.29D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000225193 -0.003167030 0.000636155 2 6 0.000213751 0.004823262 -0.000642575 3 6 0.000288139 -0.004823257 -0.000612982 4 1 -0.000275484 0.003167319 0.000615917 5 1 -0.000001076 0.000000670 -0.000000128 6 1 -0.000001607 -0.000000715 0.000001288 7 1 0.000000969 -0.000000879 0.000000712 8 1 0.000000499 0.000000629 0.000001612 ------------------------------------------------------------------- Cartesian Forces: Max 0.004823262 RMS 0.001688412 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002560942 RMS 0.000753842 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 49 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.30D-06 DEPred=-3.31D-06 R= 9.97D-01 TightC=F SS= 1.41D+00 RLast= 2.33D-02 DXNew= 5.0454D-01 6.9765D-02 Trust test= 9.97D-01 RLast= 2.33D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01194 0.05218 0.05316 0.05416 0.15973 Eigenvalues --- 0.16000 0.16000 0.16000 0.16008 0.16739 Eigenvalues --- 0.28242 0.34624 0.34636 0.34636 0.34636 Eigenvalues --- 0.34638 0.356831000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.19384335D-02 Quartic linear search produced a step of -0.00104. Iteration 1 RMS(Cart)= 0.00001623 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06337 -0.00000 -0.00000 -0.00000 -0.00000 2.06337 R2 2.90480 -0.00000 0.00000 -0.00000 -0.00000 2.90480 R3 2.06210 0.00000 -0.00000 0.00000 0.00000 2.06210 R4 2.06519 0.00000 -0.00000 0.00000 0.00000 2.06519 R5 2.06337 -0.00000 -0.00000 -0.00000 -0.00000 2.06337 R6 2.06210 0.00000 -0.00000 0.00000 0.00000 2.06210 R7 2.06519 0.00000 -0.00000 0.00000 0.00000 2.06519 A1 1.94766 -0.00001 0.00000 0.00003 0.00003 1.94769 A2 1.89143 -0.00083 -0.00000 -0.00000 -0.00001 1.89142 A3 1.85197 0.00087 0.00000 -0.00000 -0.00000 1.85197 A4 1.95647 -0.00046 -0.00000 -0.00000 -0.00000 1.95647 A5 1.93997 0.00046 0.00000 0.00000 0.00000 1.93997 A6 1.87153 0.00000 -0.00000 -0.00002 -0.00002 1.87151 A7 1.94766 -0.00001 0.00000 0.00003 0.00003 1.94769 A8 1.95647 -0.00046 -0.00000 -0.00000 -0.00000 1.95647 A9 1.93997 0.00046 0.00000 0.00000 0.00000 1.93997 A10 1.89143 -0.00083 -0.00000 -0.00000 -0.00001 1.89142 A11 1.85197 0.00087 0.00000 -0.00000 -0.00000 1.85197 A12 1.87153 0.00000 -0.00000 -0.00002 -0.00002 1.87151 D1 0.41888 0.00256 -0.00000 0.00000 0.00000 0.41888 D2 2.54417 0.00115 -0.00001 0.00001 0.00001 2.54418 D3 -1.64474 0.00116 -0.00001 -0.00001 -0.00002 -1.64476 D4 2.54417 0.00115 -0.00001 0.00001 0.00001 2.54418 D5 -1.61372 -0.00026 -0.00001 0.00003 0.00002 -1.61370 D6 0.48055 -0.00025 -0.00001 0.00000 -0.00001 0.48054 D7 -1.64474 0.00116 -0.00001 -0.00001 -0.00002 -1.64476 D8 0.48055 -0.00025 -0.00001 0.00000 -0.00001 0.48054 D9 2.57482 -0.00023 -0.00001 -0.00003 -0.00004 2.57479 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000050 0.001800 YES RMS Displacement 0.000016 0.001200 YES Predicted change in Energy=-7.576283D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0919 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5372 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0912 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0929 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0919 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0912 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0929 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.5929 -DE/DX = 0.0 ! ! A2 A(1,2,5) 108.371 -DE/DX = -0.0008 ! ! A3 A(1,2,6) 106.1098 -DE/DX = 0.0009 ! ! A4 A(3,2,5) 112.0975 -DE/DX = -0.0005 ! ! A5 A(3,2,6) 111.1518 -DE/DX = 0.0005 ! ! A6 A(5,2,6) 107.2311 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.5929 -DE/DX = 0.0 ! ! A8 A(2,3,7) 112.0974 -DE/DX = -0.0005 ! ! A9 A(2,3,8) 111.1521 -DE/DX = 0.0005 ! ! A10 A(4,3,7) 108.371 -DE/DX = -0.0008 ! ! A11 A(4,3,8) 106.1099 -DE/DX = 0.0009 ! ! A12 A(7,3,8) 107.2309 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 23.9998 -DE/DX = 0.0026 ! ! D2 D(1,2,3,7) 145.7702 -DE/DX = 0.0012 ! ! D3 D(1,2,3,8) -94.2369 -DE/DX = 0.0012 ! ! D4 D(5,2,3,4) 145.7704 -DE/DX = 0.0012 ! ! D5 D(5,2,3,7) -92.4592 -DE/DX = -0.0003 ! ! D6 D(5,2,3,8) 27.5336 -DE/DX = -0.0002 ! ! D7 D(6,2,3,4) -94.2367 -DE/DX = 0.0012 ! ! D8 D(6,2,3,7) 27.5337 -DE/DX = -0.0002 ! ! D9 D(6,2,3,8) 147.5265 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00068693 RMS(Int)= 0.00126484 Iteration 2 RMS(Cart)= 0.00000155 RMS(Int)= 0.00126484 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126484 Iteration 1 RMS(Cart)= 0.00040379 RMS(Int)= 0.00074334 Iteration 2 RMS(Cart)= 0.00023739 RMS(Int)= 0.00082851 Iteration 3 RMS(Cart)= 0.00013956 RMS(Int)= 0.00094345 Iteration 4 RMS(Cart)= 0.00008204 RMS(Int)= 0.00102615 Iteration 5 RMS(Cart)= 0.00004823 RMS(Int)= 0.00107874 Iteration 6 RMS(Cart)= 0.00002835 RMS(Int)= 0.00111081 Iteration 7 RMS(Cart)= 0.00001667 RMS(Int)= 0.00113002 Iteration 8 RMS(Cart)= 0.00000980 RMS(Int)= 0.00114144 Iteration 9 RMS(Cart)= 0.00000576 RMS(Int)= 0.00114819 Iteration 10 RMS(Cart)= 0.00000339 RMS(Int)= 0.00115217 Iteration 11 RMS(Cart)= 0.00000199 RMS(Int)= 0.00115451 Iteration 12 RMS(Cart)= 0.00000117 RMS(Int)= 0.00115589 Iteration 13 RMS(Cart)= 0.00000069 RMS(Int)= 0.00115670 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.001404 -0.224502 0.024485 2 6 0 0.001884 -0.005973 1.094276 3 6 0 1.429184 0.005973 1.664817 4 1 0 2.168997 0.224503 0.892069 5 1 0 -0.632196 -0.739996 1.594179 6 1 0 -0.478683 0.968778 1.209329 7 1 0 1.543951 0.739996 2.464059 8 1 0 1.698029 -0.968776 2.079437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091888 0.000000 3 C 2.188696 1.537155 0.000000 4 H 2.380114 2.188694 1.091887 0.000000 5 H 1.768494 1.091215 2.193342 3.044651 0.000000 6 H 1.748018 1.092851 2.185045 2.768539 1.758290 7 H 3.044651 2.193341 1.091215 1.768493 2.771765 8 H 2.768545 2.185048 1.092851 1.748019 2.391185 6 7 8 6 H 0.000000 7 H 2.391179 0.000000 8 H 3.041263 1.758288 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.0952845 19.7692202 19.7406440 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1072007846 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.72D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000125 0.001089 -0.000313 Rot= 1.000000 -0.000091 -0.000000 0.000227 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8557372375 A.U. after 6 cycles NFock= 6 Conv=0.23D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000211873 -0.002853446 0.000574746 2 6 0.000203454 0.004137253 -0.000555930 3 6 0.000235915 -0.004137256 -0.000543121 4 1 -0.000242823 0.002853737 0.000562254 5 1 -0.000103064 0.000063103 0.000128039 6 1 0.000130248 -0.000014929 -0.000138964 7 1 -0.000013500 -0.000063311 0.000163867 8 1 0.000001643 0.000014849 -0.000190892 ------------------------------------------------------------------- Cartesian Forces: Max 0.004137256 RMS 0.001473464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002264684 RMS 0.000669887 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 50 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01194 0.05235 0.05316 0.05400 0.15977 Eigenvalues --- 0.16000 0.16000 0.16000 0.16008 0.16739 Eigenvalues --- 0.28242 0.34624 0.34636 0.34636 0.34636 Eigenvalues --- 0.34638 0.356831000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.56608447D-06 EMin= 1.19377782D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00322464 RMS(Int)= 0.00000832 Iteration 2 RMS(Cart)= 0.00000812 RMS(Int)= 0.00000187 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000187 Iteration 1 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06337 0.00001 0.00000 0.00003 0.00003 2.06339 R2 2.90480 -0.00003 0.00000 -0.00035 -0.00035 2.90445 R3 2.06210 0.00008 0.00000 0.00002 0.00002 2.06212 R4 2.06519 -0.00009 0.00000 0.00004 0.00004 2.06523 R5 2.06337 0.00001 0.00000 0.00003 0.00003 2.06339 R6 2.06210 0.00008 0.00000 0.00002 0.00002 2.06212 R7 2.06519 -0.00009 0.00000 0.00004 0.00004 2.06523 A1 1.94766 -0.00000 0.00000 -0.00010 -0.00011 1.94755 A2 1.88859 -0.00073 0.00000 0.00305 0.00305 1.89164 A3 1.85494 0.00076 0.00000 -0.00297 -0.00298 1.85196 A4 1.95491 -0.00035 0.00000 0.00151 0.00151 1.95643 A5 1.94154 0.00032 0.00000 -0.00170 -0.00170 1.93984 A6 1.87153 0.00002 0.00000 0.00010 0.00010 1.87163 A7 1.94766 -0.00000 0.00000 -0.00010 -0.00011 1.94755 A8 1.95491 -0.00035 0.00000 0.00151 0.00151 1.95642 A9 1.94154 0.00032 0.00000 -0.00170 -0.00170 1.93984 A10 1.88859 -0.00073 0.00000 0.00305 0.00305 1.89164 A11 1.85494 0.00076 0.00000 -0.00297 -0.00298 1.85196 A12 1.87153 0.00002 0.00000 0.00010 0.00010 1.87163 D1 0.42760 0.00226 0.00000 0.00000 0.00000 0.42760 D2 2.54810 0.00108 0.00000 0.00495 0.00495 2.55305 D3 -1.64080 0.00109 0.00000 0.00494 0.00494 -1.63586 D4 2.54810 0.00108 0.00000 0.00495 0.00495 2.55306 D5 -1.61458 -0.00011 0.00000 0.00990 0.00990 -1.60468 D6 0.47971 -0.00010 0.00000 0.00989 0.00989 0.48960 D7 -1.64079 0.00109 0.00000 0.00494 0.00494 -1.63585 D8 0.47971 -0.00010 0.00000 0.00989 0.00989 0.48960 D9 2.57400 -0.00008 0.00000 0.00988 0.00987 2.58387 Item Value Threshold Converged? Maximum Force 0.000121 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.007678 0.001800 NO RMS Displacement 0.003225 0.001200 NO Predicted change in Energy=-3.295648D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.001013 -0.226345 0.024989 2 6 0 0.001840 -0.007177 1.094665 3 6 0 1.428950 0.007176 1.665129 4 1 0 2.168366 0.226346 0.892164 5 1 0 -0.633814 -0.737934 1.597370 6 1 0 -0.476841 0.969017 1.205474 7 1 0 1.542923 0.737934 2.467487 8 1 0 1.699352 -0.969015 2.075374 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091901 0.000000 3 C 2.188466 1.536971 0.000000 4 H 2.379733 2.188465 1.091901 0.000000 5 H 1.770464 1.091226 2.194260 3.046205 0.000000 6 H 1.746094 1.092872 2.183680 2.765293 1.758381 7 H 3.046205 2.194258 1.091226 1.770464 2.770104 8 H 2.765300 2.183683 1.092872 1.746095 2.392812 6 7 8 6 H 0.000000 7 H 2.392807 0.000000 8 H 3.041137 1.758379 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.0884061 19.7764447 19.7421926 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1094487058 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.72D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000147 -0.001120 0.000368 Rot= 1.000000 0.000093 0.000000 -0.000234 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8557405228 A.U. after 6 cycles NFock= 6 Conv=0.29D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000231504 -0.003181727 0.000652652 2 6 0.000219881 0.004845376 -0.000659127 3 6 0.000295111 -0.004845369 -0.000629204 4 1 -0.000282287 0.003182015 0.000632210 5 1 -0.000001073 0.000000674 -0.000000133 6 1 -0.000001613 -0.000000724 0.000001291 7 1 0.000000979 -0.000000883 0.000000698 8 1 0.000000507 0.000000639 0.000001611 ------------------------------------------------------------------- Cartesian Forces: Max 0.004845376 RMS 0.001697162 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002575202 RMS 0.000758067 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 50 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.29D-06 DEPred=-3.30D-06 R= 9.97D-01 TightC=F SS= 1.41D+00 RLast= 2.31D-02 DXNew= 5.0454D-01 6.9446D-02 Trust test= 9.97D-01 RLast= 2.31D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01198 0.05218 0.05317 0.05418 0.15973 Eigenvalues --- 0.16000 0.16000 0.16000 0.16008 0.16739 Eigenvalues --- 0.28241 0.34624 0.34636 0.34636 0.34636 Eigenvalues --- 0.34638 0.356821000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.19840599D-02 Quartic linear search produced a step of -0.00103. Iteration 1 RMS(Cart)= 0.00001626 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06339 -0.00000 -0.00000 -0.00000 -0.00000 2.06339 R2 2.90445 -0.00000 0.00000 -0.00000 -0.00000 2.90445 R3 2.06212 0.00000 -0.00000 0.00000 0.00000 2.06212 R4 2.06523 0.00000 -0.00000 0.00000 0.00000 2.06523 R5 2.06339 -0.00000 -0.00000 -0.00000 -0.00000 2.06339 R6 2.06212 0.00000 -0.00000 0.00000 0.00000 2.06212 R7 2.06523 0.00000 -0.00000 0.00000 0.00000 2.06523 A1 1.94755 -0.00001 0.00000 0.00003 0.00003 1.94758 A2 1.89164 -0.00084 -0.00000 -0.00000 -0.00001 1.89163 A3 1.85196 0.00088 0.00000 -0.00000 -0.00000 1.85196 A4 1.95643 -0.00046 -0.00000 -0.00000 -0.00000 1.95642 A5 1.93984 0.00046 0.00000 0.00000 0.00000 1.93984 A6 1.87163 0.00000 -0.00000 -0.00002 -0.00002 1.87161 A7 1.94755 -0.00001 0.00000 0.00003 0.00003 1.94758 A8 1.95642 -0.00046 -0.00000 -0.00000 -0.00000 1.95642 A9 1.93984 0.00046 0.00000 0.00000 0.00000 1.93984 A10 1.89164 -0.00084 -0.00000 -0.00000 -0.00001 1.89163 A11 1.85196 0.00088 0.00000 -0.00000 -0.00000 1.85196 A12 1.87163 0.00000 -0.00000 -0.00002 -0.00002 1.87161 D1 0.42760 0.00258 -0.00000 0.00000 0.00000 0.42760 D2 2.55305 0.00116 -0.00001 0.00001 0.00001 2.55306 D3 -1.63586 0.00117 -0.00001 -0.00001 -0.00002 -1.63587 D4 2.55306 0.00116 -0.00001 0.00001 0.00001 2.55307 D5 -1.60468 -0.00026 -0.00001 0.00003 0.00002 -1.60466 D6 0.48960 -0.00025 -0.00001 0.00000 -0.00001 0.48959 D7 -1.63585 0.00117 -0.00001 -0.00001 -0.00002 -1.63587 D8 0.48960 -0.00025 -0.00001 0.00000 -0.00001 0.48959 D9 2.58387 -0.00023 -0.00001 -0.00003 -0.00004 2.58384 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000051 0.001800 YES RMS Displacement 0.000016 0.001200 YES Predicted change in Energy=-7.623358D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0919 -DE/DX = 0.0 ! ! R2 R(2,3) 1.537 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0912 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0929 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0919 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0912 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0929 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.5866 -DE/DX = 0.0 ! ! A2 A(1,2,5) 108.3828 -DE/DX = -0.0008 ! ! A3 A(1,2,6) 106.1096 -DE/DX = 0.0009 ! ! A4 A(3,2,5) 112.095 -DE/DX = -0.0005 ! ! A5 A(3,2,6) 111.1444 -DE/DX = 0.0005 ! ! A6 A(5,2,6) 107.2366 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.5865 -DE/DX = 0.0 ! ! A8 A(2,3,7) 112.0949 -DE/DX = -0.0005 ! ! A9 A(2,3,8) 111.1447 -DE/DX = 0.0005 ! ! A10 A(4,3,7) 108.3828 -DE/DX = -0.0008 ! ! A11 A(4,3,8) 106.1098 -DE/DX = 0.0009 ! ! A12 A(7,3,8) 107.2364 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 24.4998 -DE/DX = 0.0026 ! ! D2 D(1,2,3,7) 146.2792 -DE/DX = 0.0012 ! ! D3 D(1,2,3,8) -93.7277 -DE/DX = 0.0012 ! ! D4 D(5,2,3,4) 146.2794 -DE/DX = 0.0012 ! ! D5 D(5,2,3,7) -91.9412 -DE/DX = -0.0003 ! ! D6 D(5,2,3,8) 28.0518 -DE/DX = -0.0002 ! ! D7 D(6,2,3,4) -93.7274 -DE/DX = 0.0012 ! ! D8 D(6,2,3,7) 28.052 -DE/DX = -0.0002 ! ! D9 D(6,2,3,8) 148.045 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00068731 RMS(Int)= 0.00126487 Iteration 2 RMS(Cart)= 0.00000155 RMS(Int)= 0.00126487 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126487 Iteration 1 RMS(Cart)= 0.00040403 RMS(Int)= 0.00074340 Iteration 2 RMS(Cart)= 0.00023755 RMS(Int)= 0.00082857 Iteration 3 RMS(Cart)= 0.00013966 RMS(Int)= 0.00094352 Iteration 4 RMS(Cart)= 0.00008210 RMS(Int)= 0.00102624 Iteration 5 RMS(Cart)= 0.00004827 RMS(Int)= 0.00107883 Iteration 6 RMS(Cart)= 0.00002838 RMS(Int)= 0.00111091 Iteration 7 RMS(Cart)= 0.00001668 RMS(Int)= 0.00113014 Iteration 8 RMS(Cart)= 0.00000981 RMS(Int)= 0.00114156 Iteration 9 RMS(Cart)= 0.00000577 RMS(Int)= 0.00114831 Iteration 10 RMS(Cart)= 0.00000339 RMS(Int)= 0.00115229 Iteration 11 RMS(Cart)= 0.00000199 RMS(Int)= 0.00115464 Iteration 12 RMS(Cart)= 0.00000117 RMS(Int)= 0.00115602 Iteration 13 RMS(Cart)= 0.00000069 RMS(Int)= 0.00115683 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.001528 -0.228891 0.025451 2 6 0 0.001952 -0.006006 1.094357 3 6 0 1.429080 0.006006 1.664829 4 1 0 2.168421 0.228892 0.892854 5 1 0 -0.633316 -0.736897 1.597356 6 1 0 -0.476914 0.970077 1.205343 7 1 0 1.542571 0.736898 2.467133 8 1 0 1.699495 -0.970075 2.075330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091902 0.000000 3 C 2.188464 1.536970 0.000000 4 H 2.381308 2.188462 1.091901 0.000000 5 H 1.768647 1.091226 2.193156 3.046112 0.000000 6 H 1.748045 1.092872 2.184805 2.764923 1.758379 7 H 3.046112 2.193155 1.091227 1.768647 2.768224 8 H 2.764929 2.184808 1.092872 1.748046 2.392663 6 7 8 6 H 0.000000 7 H 2.392657 0.000000 8 H 3.042667 1.758377 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.0869260 19.7739519 19.7446619 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1093304564 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.72D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000128 0.001088 -0.000319 Rot= 1.000000 -0.000091 -0.000000 0.000227 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8557918955 A.U. after 6 cycles NFock= 6 Conv=0.23D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000217874 -0.002868095 0.000589831 2 6 0.000209140 0.004159650 -0.000570874 3 6 0.000242101 -0.004159650 -0.000557872 4 1 -0.000248881 0.002868382 0.000577310 5 1 -0.000102805 0.000063664 0.000127726 6 1 0.000130369 -0.000015813 -0.000138750 7 1 -0.000013463 -0.000063872 0.000163454 8 1 0.000001413 0.000015734 -0.000190825 ------------------------------------------------------------------- Cartesian Forces: Max 0.004159650 RMS 0.001482173 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002278703 RMS 0.000674017 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 51 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01198 0.05235 0.05317 0.05402 0.15976 Eigenvalues --- 0.16000 0.16000 0.16000 0.16009 0.16739 Eigenvalues --- 0.28241 0.34624 0.34636 0.34636 0.34636 Eigenvalues --- 0.34638 0.356821000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.53221431D-06 EMin= 1.19833782D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00321064 RMS(Int)= 0.00000824 Iteration 2 RMS(Cart)= 0.00000805 RMS(Int)= 0.00000186 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000186 Iteration 1 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06340 0.00001 0.00000 0.00003 0.00003 2.06342 R2 2.90445 -0.00003 0.00000 -0.00035 -0.00035 2.90410 R3 2.06212 0.00008 0.00000 0.00002 0.00002 2.06214 R4 2.06523 -0.00009 0.00000 0.00004 0.00004 2.06527 R5 2.06339 0.00001 0.00000 0.00003 0.00003 2.06342 R6 2.06212 0.00008 0.00000 0.00002 0.00002 2.06214 R7 2.06523 -0.00009 0.00000 0.00004 0.00004 2.06527 A1 1.94755 -0.00000 0.00000 -0.00010 -0.00011 1.94744 A2 1.88879 -0.00073 0.00000 0.00304 0.00304 1.89183 A3 1.85493 0.00077 0.00000 -0.00296 -0.00296 1.85197 A4 1.95487 -0.00035 0.00000 0.00151 0.00151 1.95638 A5 1.94141 0.00033 0.00000 -0.00169 -0.00169 1.93971 A6 1.87163 0.00002 0.00000 0.00010 0.00010 1.87173 A7 1.94755 -0.00000 0.00000 -0.00010 -0.00011 1.94744 A8 1.95487 -0.00035 0.00000 0.00151 0.00151 1.95637 A9 1.94141 0.00033 0.00000 -0.00169 -0.00169 1.93972 A10 1.88879 -0.00073 0.00000 0.00304 0.00304 1.89183 A11 1.85494 0.00077 0.00000 -0.00296 -0.00296 1.85198 A12 1.87163 0.00002 0.00000 0.00010 0.00010 1.87173 D1 0.43633 0.00228 0.00000 0.00000 0.00000 0.43633 D2 2.55698 0.00109 0.00000 0.00493 0.00493 2.56192 D3 -1.63191 0.00110 0.00000 0.00492 0.00492 -1.62699 D4 2.55699 0.00109 0.00000 0.00493 0.00493 2.56192 D5 -1.60554 -0.00011 0.00000 0.00986 0.00986 -1.59568 D6 0.48875 -0.00010 0.00000 0.00984 0.00984 0.49860 D7 -1.63190 0.00110 0.00000 0.00492 0.00492 -1.62699 D8 0.48876 -0.00010 0.00000 0.00984 0.00984 0.49860 D9 2.58305 -0.00009 0.00000 0.00983 0.00983 2.59288 Item Value Threshold Converged? Maximum Force 0.000121 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.007649 0.001800 NO RMS Displacement 0.003211 0.001200 NO Predicted change in Energy=-3.278783D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.001134 -0.230724 0.025961 2 6 0 0.001905 -0.007204 1.094750 3 6 0 1.428843 0.007203 1.665145 4 1 0 2.167783 0.230725 0.892952 5 1 0 -0.634928 -0.734830 1.600521 6 1 0 -0.475077 0.970295 1.201503 7 1 0 1.541558 0.734830 2.470537 8 1 0 1.700811 -0.970294 2.071282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091915 0.000000 3 C 2.188234 1.536786 0.000000 4 H 2.380927 2.188232 1.091915 0.000000 5 H 1.770609 1.091238 2.194069 3.047645 0.000000 6 H 1.746129 1.092892 2.183443 2.761681 1.758471 7 H 3.047646 2.194068 1.091239 1.770609 2.766571 8 H 2.761687 2.183446 1.092892 1.746131 2.394313 6 7 8 6 H 0.000000 7 H 2.394308 0.000000 8 H 3.042514 1.758469 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.0800256 19.7812257 19.7461845 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1115840045 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.72D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000149 -0.001114 0.000373 Rot= 1.000000 0.000093 0.000000 -0.000233 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8557951640 A.U. after 6 cycles NFock= 6 Conv=0.29D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000237716 -0.003194041 0.000668791 2 6 0.000225930 0.004863854 -0.000675309 3 6 0.000301886 -0.004863846 -0.000645101 4 1 -0.000288915 0.003194324 0.000648175 5 1 -0.000001069 0.000000678 -0.000000138 6 1 -0.000001617 -0.000000732 0.000001291 7 1 0.000000988 -0.000000886 0.000000682 8 1 0.000000513 0.000000648 0.000001609 ------------------------------------------------------------------- Cartesian Forces: Max 0.004863854 RMS 0.001704668 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002587605 RMS 0.000761745 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 51 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.27D-06 DEPred=-3.28D-06 R= 9.97D-01 TightC=F SS= 1.41D+00 RLast= 2.30D-02 DXNew= 5.0454D-01 6.9127D-02 Trust test= 9.97D-01 RLast= 2.30D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01203 0.05219 0.05318 0.05419 0.15973 Eigenvalues --- 0.16000 0.16000 0.16000 0.16009 0.16739 Eigenvalues --- 0.28241 0.34624 0.34636 0.34636 0.34636 Eigenvalues --- 0.34638 0.356811000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.20298392D-02 Quartic linear search produced a step of -0.00102. Iteration 1 RMS(Cart)= 0.00001628 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06342 -0.00000 -0.00000 -0.00000 -0.00000 2.06342 R2 2.90410 -0.00000 0.00000 -0.00000 -0.00000 2.90410 R3 2.06214 0.00000 -0.00000 0.00000 0.00000 2.06214 R4 2.06527 0.00000 -0.00000 0.00000 0.00000 2.06527 R5 2.06342 -0.00000 -0.00000 -0.00000 -0.00000 2.06342 R6 2.06214 0.00000 -0.00000 0.00000 0.00000 2.06214 R7 2.06527 0.00000 -0.00000 0.00000 0.00000 2.06527 A1 1.94744 -0.00001 0.00000 0.00003 0.00003 1.94747 A2 1.89183 -0.00084 -0.00000 -0.00000 -0.00001 1.89182 A3 1.85197 0.00088 0.00000 -0.00000 -0.00000 1.85197 A4 1.95638 -0.00046 -0.00000 -0.00000 -0.00000 1.95637 A5 1.93971 0.00047 0.00000 0.00000 0.00000 1.93972 A6 1.87173 0.00000 -0.00000 -0.00002 -0.00002 1.87171 A7 1.94744 -0.00001 0.00000 0.00003 0.00003 1.94747 A8 1.95637 -0.00046 -0.00000 -0.00000 -0.00000 1.95637 A9 1.93972 0.00047 0.00000 0.00000 0.00000 1.93972 A10 1.89183 -0.00084 -0.00000 -0.00000 -0.00001 1.89182 A11 1.85198 0.00088 0.00000 -0.00000 -0.00000 1.85198 A12 1.87173 0.00000 -0.00000 -0.00002 -0.00002 1.87170 D1 0.43633 0.00259 -0.00000 0.00000 0.00000 0.43633 D2 2.56192 0.00116 -0.00001 0.00001 0.00001 2.56192 D3 -1.62699 0.00118 -0.00000 -0.00001 -0.00002 -1.62701 D4 2.56192 0.00116 -0.00001 0.00001 0.00001 2.56193 D5 -1.59568 -0.00026 -0.00001 0.00003 0.00002 -1.59566 D6 0.49860 -0.00025 -0.00001 0.00000 -0.00001 0.49859 D7 -1.62699 0.00118 -0.00000 -0.00001 -0.00002 -1.62700 D8 0.49860 -0.00025 -0.00001 0.00000 -0.00001 0.49859 D9 2.59288 -0.00023 -0.00001 -0.00003 -0.00004 2.59284 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000051 0.001800 YES RMS Displacement 0.000016 0.001200 YES Predicted change in Energy=-7.665012D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0919 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5368 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0912 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0929 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0919 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0912 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0929 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.5802 -DE/DX = 0.0 ! ! A2 A(1,2,5) 108.3939 -DE/DX = -0.0008 ! ! A3 A(1,2,6) 106.1103 -DE/DX = 0.0009 ! ! A4 A(3,2,5) 112.0921 -DE/DX = -0.0005 ! ! A5 A(3,2,6) 111.1373 -DE/DX = 0.0005 ! ! A6 A(5,2,6) 107.2422 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.5801 -DE/DX = 0.0 ! ! A8 A(2,3,7) 112.092 -DE/DX = -0.0005 ! ! A9 A(2,3,8) 111.1376 -DE/DX = 0.0005 ! ! A10 A(4,3,7) 108.3939 -DE/DX = -0.0008 ! ! A11 A(4,3,8) 106.1104 -DE/DX = 0.0009 ! ! A12 A(7,3,8) 107.2421 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 24.9998 -DE/DX = 0.0026 ! ! D2 D(1,2,3,7) 146.7869 -DE/DX = 0.0012 ! ! D3 D(1,2,3,8) -93.2197 -DE/DX = 0.0012 ! ! D4 D(5,2,3,4) 146.7871 -DE/DX = 0.0012 ! ! D5 D(5,2,3,7) -91.4258 -DE/DX = -0.0003 ! ! D6 D(5,2,3,8) 28.5675 -DE/DX = -0.0002 ! ! D7 D(6,2,3,4) -93.2194 -DE/DX = 0.0012 ! ! D8 D(6,2,3,7) 28.5676 -DE/DX = -0.0002 ! ! D9 D(6,2,3,8) 148.561 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00068770 RMS(Int)= 0.00126490 Iteration 2 RMS(Cart)= 0.00000155 RMS(Int)= 0.00126490 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126490 Iteration 1 RMS(Cart)= 0.00040428 RMS(Int)= 0.00074345 Iteration 2 RMS(Cart)= 0.00023770 RMS(Int)= 0.00082864 Iteration 3 RMS(Cart)= 0.00013976 RMS(Int)= 0.00094359 Iteration 4 RMS(Cart)= 0.00008217 RMS(Int)= 0.00102633 Iteration 5 RMS(Cart)= 0.00004831 RMS(Int)= 0.00107894 Iteration 6 RMS(Cart)= 0.00002840 RMS(Int)= 0.00111102 Iteration 7 RMS(Cart)= 0.00001670 RMS(Int)= 0.00113025 Iteration 8 RMS(Cart)= 0.00000982 RMS(Int)= 0.00114168 Iteration 9 RMS(Cart)= 0.00000577 RMS(Int)= 0.00114843 Iteration 10 RMS(Cart)= 0.00000339 RMS(Int)= 0.00115242 Iteration 11 RMS(Cart)= 0.00000199 RMS(Int)= 0.00115476 Iteration 12 RMS(Cart)= 0.00000117 RMS(Int)= 0.00115615 Iteration 13 RMS(Cart)= 0.00000069 RMS(Int)= 0.00115696 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.001659 -0.233269 0.026433 2 6 0 0.002020 -0.006034 1.094436 3 6 0 1.428976 0.006033 1.664839 4 1 0 2.167839 0.233270 0.893655 5 1 0 -0.634423 -0.733794 1.600507 6 1 0 -0.475148 0.971355 1.201369 7 1 0 1.541202 0.733794 2.470179 8 1 0 1.700955 -0.971353 2.071234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091916 0.000000 3 C 2.188232 1.536786 0.000000 4 H 2.382531 2.188230 1.091915 0.000000 5 H 1.768792 1.091239 2.192966 3.047544 0.000000 6 H 1.748080 1.092892 2.184569 2.761311 1.758469 7 H 3.047544 2.192965 1.091239 1.768792 2.764686 8 H 2.761317 2.184572 1.092892 1.748081 2.394161 6 7 8 6 H 0.000000 7 H 2.394156 0.000000 8 H 3.044044 1.758467 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.0785387 19.7786824 19.7487006 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1114642134 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.72D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000130 0.001087 -0.000325 Rot= 1.000000 -0.000091 -0.000000 0.000227 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8558468004 A.U. after 6 cycles NFock= 6 Conv=0.23D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000223774 -0.002880366 0.000604552 2 6 0.000214731 0.004178418 -0.000585462 3 6 0.000248109 -0.004178416 -0.000572300 4 1 -0.000254761 0.002880646 0.000592034 5 1 -0.000102550 0.000064221 0.000127414 6 1 0.000130484 -0.000016691 -0.000138532 7 1 -0.000013423 -0.000064428 0.000163042 8 1 0.000001183 0.000016616 -0.000190749 ------------------------------------------------------------------- Cartesian Forces: Max 0.004178418 RMS 0.001489643 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002290863 RMS 0.000677604 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 52 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01203 0.05236 0.05318 0.05403 0.15976 Eigenvalues --- 0.16000 0.16000 0.16000 0.16009 0.16739 Eigenvalues --- 0.28241 0.34624 0.34636 0.34636 0.34636 Eigenvalues --- 0.34638 0.356811000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.49849305D-06 EMin= 1.20291303D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00319669 RMS(Int)= 0.00000817 Iteration 2 RMS(Cart)= 0.00000798 RMS(Int)= 0.00000184 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000184 Iteration 1 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06342 0.00001 0.00000 0.00003 0.00003 2.06345 R2 2.90410 -0.00003 0.00000 -0.00035 -0.00035 2.90375 R3 2.06214 0.00008 0.00000 0.00002 0.00002 2.06217 R4 2.06527 -0.00009 0.00000 0.00004 0.00004 2.06530 R5 2.06342 0.00001 0.00000 0.00003 0.00003 2.06345 R6 2.06214 0.00008 0.00000 0.00002 0.00002 2.06217 R7 2.06527 -0.00009 0.00000 0.00004 0.00004 2.06530 A1 1.94744 0.00000 0.00000 -0.00010 -0.00011 1.94733 A2 1.88899 -0.00073 0.00000 0.00303 0.00302 1.89201 A3 1.85495 0.00077 0.00000 -0.00294 -0.00295 1.85200 A4 1.95482 -0.00035 0.00000 0.00150 0.00150 1.95632 A5 1.94128 0.00033 0.00000 -0.00169 -0.00169 1.93959 A6 1.87173 0.00002 0.00000 0.00010 0.00010 1.87183 A7 1.94744 0.00000 0.00000 -0.00010 -0.00011 1.94733 A8 1.95482 -0.00035 0.00000 0.00150 0.00150 1.95632 A9 1.94129 0.00033 0.00000 -0.00169 -0.00169 1.93960 A10 1.88899 -0.00073 0.00000 0.00303 0.00302 1.89201 A11 1.85495 0.00077 0.00000 -0.00294 -0.00295 1.85200 A12 1.87172 0.00002 0.00000 0.00010 0.00010 1.87183 D1 0.44505 0.00229 0.00000 0.00000 0.00000 0.44506 D2 2.56585 0.00109 0.00000 0.00491 0.00491 2.57075 D3 -1.62304 0.00110 0.00000 0.00489 0.00489 -1.61815 D4 2.56585 0.00109 0.00000 0.00491 0.00491 2.57076 D5 -1.59655 -0.00011 0.00000 0.00981 0.00981 -1.58673 D6 0.49775 -0.00010 0.00000 0.00980 0.00980 0.50755 D7 -1.62304 0.00110 0.00000 0.00489 0.00489 -1.61814 D8 0.49776 -0.00010 0.00000 0.00980 0.00980 0.50755 D9 2.59206 -0.00009 0.00000 0.00979 0.00978 2.60184 Item Value Threshold Converged? Maximum Force 0.000121 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.007620 0.001800 NO RMS Displacement 0.003197 0.001200 NO Predicted change in Energy=-3.261984D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.001262 -0.235092 0.026949 2 6 0 0.001972 -0.007225 1.094834 3 6 0 1.428737 0.007224 1.665161 4 1 0 2.167195 0.235093 0.893756 5 1 0 -0.636030 -0.731721 1.603645 6 1 0 -0.473317 0.971554 1.197545 7 1 0 1.540203 0.731721 2.473560 8 1 0 1.702264 -0.971552 2.067201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091930 0.000000 3 C 2.188002 1.536601 0.000000 4 H 2.382149 2.188000 1.091929 0.000000 5 H 1.770746 1.091251 2.193875 3.049056 0.000000 6 H 1.746174 1.092912 2.183210 2.758073 1.758561 7 H 3.049056 2.193874 1.091252 1.770745 2.763042 8 H 2.758080 2.183213 1.092912 1.746175 2.395834 6 7 8 6 H 0.000000 7 H 2.395829 0.000000 8 H 3.043865 1.758559 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.0716215 19.7860016 19.7501949 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1137217170 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.72D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000150 -0.001108 0.000377 Rot= 1.000000 0.000092 0.000000 -0.000231 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8558500522 A.U. after 6 cycles NFock= 6 Conv=0.29D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000243819 -0.003203984 0.000684545 2 6 0.000231890 0.004878717 -0.000691098 3 6 0.000308453 -0.004878708 -0.000660653 4 1 -0.000295356 0.003204261 0.000663787 5 1 -0.000001065 0.000000682 -0.000000143 6 1 -0.000001619 -0.000000738 0.000001288 7 1 0.000000996 -0.000000887 0.000000665 8 1 0.000000518 0.000000658 0.000001608 ------------------------------------------------------------------- Cartesian Forces: Max 0.004878717 RMS 0.001710938 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002598156 RMS 0.000764878 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 52 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.25D-06 DEPred=-3.26D-06 R= 9.97D-01 TightC=F SS= 1.41D+00 RLast= 2.29D-02 DXNew= 5.0454D-01 6.8811D-02 Trust test= 9.97D-01 RLast= 2.29D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01208 0.05219 0.05319 0.05421 0.15972 Eigenvalues --- 0.16000 0.16000 0.16000 0.16009 0.16739 Eigenvalues --- 0.28241 0.34624 0.34636 0.34636 0.34636 Eigenvalues --- 0.34638 0.356801000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.20757383D-02 Quartic linear search produced a step of -0.00100. Iteration 1 RMS(Cart)= 0.00001628 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06345 -0.00000 -0.00000 -0.00000 -0.00000 2.06345 R2 2.90375 -0.00000 0.00000 -0.00000 -0.00000 2.90375 R3 2.06217 0.00000 -0.00000 0.00000 0.00000 2.06217 R4 2.06530 0.00000 -0.00000 0.00000 0.00000 2.06530 R5 2.06345 -0.00000 -0.00000 -0.00000 -0.00000 2.06345 R6 2.06217 0.00000 -0.00000 0.00000 0.00000 2.06217 R7 2.06530 0.00000 -0.00000 0.00000 0.00000 2.06530 A1 1.94733 -0.00001 0.00000 0.00003 0.00003 1.94736 A2 1.89201 -0.00084 -0.00000 -0.00000 -0.00001 1.89200 A3 1.85200 0.00089 0.00000 -0.00000 -0.00000 1.85200 A4 1.95632 -0.00046 -0.00000 -0.00000 -0.00000 1.95632 A5 1.93959 0.00047 0.00000 0.00000 0.00000 1.93960 A6 1.87183 0.00000 -0.00000 -0.00002 -0.00002 1.87181 A7 1.94733 -0.00001 0.00000 0.00003 0.00003 1.94736 A8 1.95632 -0.00046 -0.00000 -0.00000 -0.00000 1.95632 A9 1.93960 0.00047 0.00000 0.00000 0.00000 1.93960 A10 1.89201 -0.00084 -0.00000 -0.00000 -0.00001 1.89200 A11 1.85200 0.00089 0.00000 -0.00000 -0.00000 1.85200 A12 1.87183 0.00000 -0.00000 -0.00002 -0.00002 1.87180 D1 0.44506 0.00260 -0.00000 0.00000 0.00000 0.44506 D2 2.57075 0.00117 -0.00000 0.00001 0.00001 2.57076 D3 -1.61815 0.00118 -0.00000 -0.00001 -0.00002 -1.61817 D4 2.57076 0.00117 -0.00000 0.00001 0.00001 2.57077 D5 -1.58673 -0.00026 -0.00001 0.00003 0.00002 -1.58671 D6 0.50755 -0.00025 -0.00001 0.00000 -0.00001 0.50754 D7 -1.61814 0.00118 -0.00000 -0.00001 -0.00002 -1.61816 D8 0.50755 -0.00025 -0.00001 0.00000 -0.00001 0.50755 D9 2.60184 -0.00023 -0.00001 -0.00003 -0.00004 2.60180 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000051 0.001800 YES RMS Displacement 0.000016 0.001200 YES Predicted change in Energy=-7.701397D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0919 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5366 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0913 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0929 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0919 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0913 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0929 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.5739 -DE/DX = 0.0 ! ! A2 A(1,2,5) 108.4042 -DE/DX = -0.0008 ! ! A3 A(1,2,6) 106.1118 -DE/DX = 0.0009 ! ! A4 A(3,2,5) 112.0889 -DE/DX = -0.0005 ! ! A5 A(3,2,6) 111.1306 -DE/DX = 0.0005 ! ! A6 A(5,2,6) 107.2478 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.5737 -DE/DX = 0.0 ! ! A8 A(2,3,7) 112.0888 -DE/DX = -0.0005 ! ! A9 A(2,3,8) 111.1308 -DE/DX = 0.0005 ! ! A10 A(4,3,7) 108.4042 -DE/DX = -0.0008 ! ! A11 A(4,3,8) 106.1119 -DE/DX = 0.0009 ! ! A12 A(7,3,8) 107.2477 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 25.4998 -DE/DX = 0.0026 ! ! D2 D(1,2,3,7) 147.2933 -DE/DX = 0.0012 ! ! D3 D(1,2,3,8) -92.713 -DE/DX = 0.0012 ! ! D4 D(5,2,3,4) 147.2935 -DE/DX = 0.0012 ! ! D5 D(5,2,3,7) -90.9131 -DE/DX = -0.0003 ! ! D6 D(5,2,3,8) 29.0806 -DE/DX = -0.0002 ! ! D7 D(6,2,3,4) -92.7127 -DE/DX = 0.0012 ! ! D8 D(6,2,3,7) 29.0807 -DE/DX = -0.0002 ! ! D9 D(6,2,3,8) 149.0744 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00068809 RMS(Int)= 0.00126494 Iteration 2 RMS(Cart)= 0.00000155 RMS(Int)= 0.00126494 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126494 Iteration 1 RMS(Cart)= 0.00040453 RMS(Int)= 0.00074351 Iteration 2 RMS(Cart)= 0.00023787 RMS(Int)= 0.00082870 Iteration 3 RMS(Cart)= 0.00013986 RMS(Int)= 0.00094367 Iteration 4 RMS(Cart)= 0.00008223 RMS(Int)= 0.00102642 Iteration 5 RMS(Cart)= 0.00004835 RMS(Int)= 0.00107904 Iteration 6 RMS(Cart)= 0.00002843 RMS(Int)= 0.00111113 Iteration 7 RMS(Cart)= 0.00001671 RMS(Int)= 0.00113037 Iteration 8 RMS(Cart)= 0.00000983 RMS(Int)= 0.00114180 Iteration 9 RMS(Cart)= 0.00000578 RMS(Int)= 0.00114856 Iteration 10 RMS(Cart)= 0.00000340 RMS(Int)= 0.00115254 Iteration 11 RMS(Cart)= 0.00000200 RMS(Int)= 0.00115489 Iteration 12 RMS(Cart)= 0.00000117 RMS(Int)= 0.00115627 Iteration 13 RMS(Cart)= 0.00000069 RMS(Int)= 0.00115709 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.001797 -0.237634 0.027430 2 6 0 0.002088 -0.006057 1.094514 3 6 0 1.428873 0.006056 1.664849 4 1 0 2.167251 0.237636 0.894473 5 1 0 -0.635519 -0.730686 1.603630 6 1 0 -0.473386 0.972612 1.197408 7 1 0 1.539843 0.730686 2.473197 8 1 0 1.702408 -0.972611 2.067150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091930 0.000000 3 C 2.187999 1.536601 0.000000 4 H 2.383782 2.187997 1.091929 0.000000 5 H 1.768929 1.091252 2.192772 3.048946 0.000000 6 H 1.748125 1.092912 2.184336 2.757703 1.758559 7 H 3.048946 2.192771 1.091252 1.768929 2.761151 8 H 2.757710 2.184339 1.092912 1.748126 2.395680 6 7 8 6 H 0.000000 7 H 2.395674 0.000000 8 H 3.045395 1.758557 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.0701289 19.7834079 19.7527577 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1136004933 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.72D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000133 0.001086 -0.000331 Rot= 1.000000 -0.000091 -0.000000 0.000227 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8559019132 A.U. after 6 cycles NFock= 6 Conv=0.23D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000229562 -0.002890272 0.000618885 2 6 0.000220219 0.004193578 -0.000599667 3 6 0.000253929 -0.004193574 -0.000586378 4 1 -0.000260452 0.002890542 0.000606400 5 1 -0.000102299 0.000064776 0.000127103 6 1 0.000130593 -0.000017565 -0.000138312 7 1 -0.000013383 -0.000064979 0.000162634 8 1 0.000000955 0.000017493 -0.000190664 ------------------------------------------------------------------- Cartesian Forces: Max 0.004193578 RMS 0.001495877 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002301171 RMS 0.000680649 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 53 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01208 0.05236 0.05319 0.05405 0.15976 Eigenvalues --- 0.16000 0.16000 0.16000 0.16010 0.16739 Eigenvalues --- 0.28241 0.34624 0.34636 0.34636 0.34636 Eigenvalues --- 0.34638 0.356801000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.46494330D-06 EMin= 1.20750016D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00318282 RMS(Int)= 0.00000810 Iteration 2 RMS(Cart)= 0.00000791 RMS(Int)= 0.00000183 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000183 Iteration 1 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06345 0.00001 0.00000 0.00003 0.00003 2.06348 R2 2.90375 -0.00003 0.00000 -0.00035 -0.00035 2.90341 R3 2.06217 0.00008 0.00000 0.00002 0.00002 2.06219 R4 2.06530 -0.00009 0.00000 0.00004 0.00004 2.06534 R5 2.06345 0.00001 0.00000 0.00003 0.00003 2.06347 R6 2.06217 0.00008 0.00000 0.00002 0.00002 2.06219 R7 2.06530 -0.00009 0.00000 0.00004 0.00004 2.06534 A1 1.94733 0.00000 0.00000 -0.00010 -0.00011 1.94722 A2 1.88917 -0.00074 0.00000 0.00301 0.00301 1.89218 A3 1.85497 0.00077 0.00000 -0.00293 -0.00293 1.85204 A4 1.95476 -0.00035 0.00000 0.00150 0.00149 1.95626 A5 1.94116 0.00033 0.00000 -0.00168 -0.00168 1.93948 A6 1.87182 0.00002 0.00000 0.00010 0.00010 1.87193 A7 1.94733 0.00000 0.00000 -0.00010 -0.00011 1.94722 A8 1.95476 -0.00035 0.00000 0.00150 0.00149 1.95626 A9 1.94117 0.00033 0.00000 -0.00168 -0.00168 1.93949 A10 1.88917 -0.00074 0.00000 0.00301 0.00301 1.89218 A11 1.85498 0.00077 0.00000 -0.00293 -0.00293 1.85204 A12 1.87182 0.00002 0.00000 0.00010 0.00010 1.87192 D1 0.45378 0.00230 0.00000 0.00000 0.00000 0.45378 D2 2.57468 0.00110 0.00000 0.00488 0.00488 2.57957 D3 -1.61420 0.00111 0.00000 0.00487 0.00487 -1.60933 D4 2.57469 0.00110 0.00000 0.00488 0.00489 2.57957 D5 -1.58760 -0.00011 0.00000 0.00977 0.00977 -1.57783 D6 0.50671 -0.00010 0.00000 0.00975 0.00975 0.51646 D7 -1.61419 0.00111 0.00000 0.00487 0.00487 -1.60932 D8 0.50671 -0.00010 0.00000 0.00975 0.00975 0.51647 D9 2.60102 -0.00009 0.00000 0.00974 0.00974 2.61076 Item Value Threshold Converged? Maximum Force 0.000121 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.007591 0.001800 NO RMS Displacement 0.003183 0.001200 NO Predicted change in Energy=-3.245262D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.001398 -0.239448 0.027953 2 6 0 0.002038 -0.007241 1.094916 3 6 0 1.428632 0.007240 1.665174 4 1 0 2.166601 0.239449 0.894577 5 1 0 -0.637120 -0.728607 1.606742 6 1 0 -0.471561 0.972792 1.193600 7 1 0 1.538858 0.728607 2.476555 8 1 0 1.703710 -0.972790 2.063133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091944 0.000000 3 C 2.187769 1.536416 0.000000 4 H 2.383400 2.187767 1.091943 0.000000 5 H 1.770874 1.091265 2.193677 3.050437 0.000000 6 H 1.746227 1.092931 2.182981 2.754470 1.758651 7 H 3.050438 2.193676 1.091265 1.770874 2.759516 8 H 2.754477 2.182983 1.092931 1.746229 2.397375 6 7 8 6 H 0.000000 7 H 2.397370 0.000000 8 H 3.045190 1.758650 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.0631996 19.7907683 19.7542212 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1158603133 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.72D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000152 -0.001102 0.000382 Rot= 1.000000 0.000092 0.000000 -0.000230 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8559051484 A.U. after 6 cycles NFock= 6 Conv=0.29D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000249803 -0.003211570 0.000699890 2 6 0.000237752 0.004889987 -0.000706469 3 6 0.000314804 -0.004889977 -0.000675833 4 1 -0.000301600 0.003211838 0.000679021 5 1 -0.000001060 0.000000687 -0.000000147 6 1 -0.000001619 -0.000000744 0.000001283 7 1 0.000001004 -0.000000887 0.000000648 8 1 0.000000522 0.000000667 0.000001607 ------------------------------------------------------------------- Cartesian Forces: Max 0.004889987 RMS 0.001715975 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002606862 RMS 0.000767469 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 53 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.24D-06 DEPred=-3.25D-06 R= 9.97D-01 TightC=F SS= 1.41D+00 RLast= 2.28D-02 DXNew= 5.0454D-01 6.8496D-02 Trust test= 9.97D-01 RLast= 2.28D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01212 0.05220 0.05320 0.05422 0.15972 Eigenvalues --- 0.16000 0.16000 0.16000 0.16010 0.16739 Eigenvalues --- 0.28240 0.34624 0.34636 0.34636 0.34636 Eigenvalues --- 0.34639 0.356791000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.21217240D-02 Quartic linear search produced a step of -0.00098. Iteration 1 RMS(Cart)= 0.00001628 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06348 -0.00000 -0.00000 -0.00000 -0.00000 2.06347 R2 2.90341 -0.00000 0.00000 -0.00000 -0.00000 2.90341 R3 2.06219 0.00000 -0.00000 0.00000 0.00000 2.06219 R4 2.06534 0.00000 -0.00000 0.00000 0.00000 2.06534 R5 2.06347 -0.00000 -0.00000 -0.00000 -0.00000 2.06347 R6 2.06219 0.00000 -0.00000 0.00000 0.00000 2.06219 R7 2.06534 0.00000 -0.00000 0.00000 0.00000 2.06534 A1 1.94722 -0.00001 0.00000 0.00003 0.00003 1.94725 A2 1.89218 -0.00085 -0.00000 -0.00000 -0.00001 1.89217 A3 1.85204 0.00089 0.00000 -0.00000 -0.00000 1.85204 A4 1.95626 -0.00046 -0.00000 -0.00000 -0.00000 1.95626 A5 1.93948 0.00047 0.00000 0.00000 0.00000 1.93949 A6 1.87193 0.00000 -0.00000 -0.00002 -0.00002 1.87191 A7 1.94722 -0.00001 0.00000 0.00003 0.00003 1.94724 A8 1.95626 -0.00046 -0.00000 -0.00000 -0.00000 1.95625 A9 1.93949 0.00047 0.00000 0.00000 0.00000 1.93949 A10 1.89218 -0.00085 -0.00000 -0.00000 -0.00001 1.89217 A11 1.85204 0.00089 0.00000 -0.00000 -0.00000 1.85204 A12 1.87192 0.00000 -0.00000 -0.00002 -0.00002 1.87190 D1 0.45378 0.00261 -0.00000 0.00000 0.00000 0.45378 D2 2.57957 0.00117 -0.00000 0.00001 0.00001 2.57958 D3 -1.60933 0.00119 -0.00000 -0.00001 -0.00002 -1.60934 D4 2.57957 0.00117 -0.00000 0.00001 0.00001 2.57958 D5 -1.57783 -0.00026 -0.00001 0.00003 0.00002 -1.57781 D6 0.51646 -0.00025 -0.00001 0.00000 -0.00001 0.51645 D7 -1.60932 0.00119 -0.00000 -0.00001 -0.00002 -1.60934 D8 0.51647 -0.00025 -0.00001 0.00000 -0.00001 0.51646 D9 2.61076 -0.00024 -0.00001 -0.00003 -0.00004 2.61072 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000051 0.001800 YES RMS Displacement 0.000016 0.001200 YES Predicted change in Energy=-7.732546D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0919 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5364 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0913 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0929 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0919 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0913 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0929 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.5674 -DE/DX = 0.0 ! ! A2 A(1,2,5) 108.4137 -DE/DX = -0.0008 ! ! A3 A(1,2,6) 106.1141 -DE/DX = 0.0009 ! ! A4 A(3,2,5) 112.0853 -DE/DX = -0.0005 ! ! A5 A(3,2,6) 111.1242 -DE/DX = 0.0005 ! ! A6 A(5,2,6) 107.2535 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.5673 -DE/DX = 0.0 ! ! A8 A(2,3,7) 112.0852 -DE/DX = -0.0005 ! ! A9 A(2,3,8) 111.1244 -DE/DX = 0.0005 ! ! A10 A(4,3,7) 108.4137 -DE/DX = -0.0008 ! ! A11 A(4,3,8) 106.1143 -DE/DX = 0.0009 ! ! A12 A(7,3,8) 107.2534 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 25.9998 -DE/DX = 0.0026 ! ! D2 D(1,2,3,7) 147.7984 -DE/DX = 0.0012 ! ! D3 D(1,2,3,8) -92.2076 -DE/DX = 0.0012 ! ! D4 D(5,2,3,4) 147.7986 -DE/DX = 0.0012 ! ! D5 D(5,2,3,7) -90.4029 -DE/DX = -0.0003 ! ! D6 D(5,2,3,8) 29.5911 -DE/DX = -0.0002 ! ! D7 D(6,2,3,4) -92.2073 -DE/DX = 0.0012 ! ! D8 D(6,2,3,7) 29.5913 -DE/DX = -0.0002 ! ! D9 D(6,2,3,8) 149.5853 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00068848 RMS(Int)= 0.00126497 Iteration 2 RMS(Cart)= 0.00000155 RMS(Int)= 0.00126497 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126497 Iteration 1 RMS(Cart)= 0.00040479 RMS(Int)= 0.00074357 Iteration 2 RMS(Cart)= 0.00023803 RMS(Int)= 0.00082876 Iteration 3 RMS(Cart)= 0.00013996 RMS(Int)= 0.00094374 Iteration 4 RMS(Cart)= 0.00008230 RMS(Int)= 0.00102651 Iteration 5 RMS(Cart)= 0.00004839 RMS(Int)= 0.00107914 Iteration 6 RMS(Cart)= 0.00002845 RMS(Int)= 0.00111125 Iteration 7 RMS(Cart)= 0.00001673 RMS(Int)= 0.00113049 Iteration 8 RMS(Cart)= 0.00000984 RMS(Int)= 0.00114192 Iteration 9 RMS(Cart)= 0.00000578 RMS(Int)= 0.00114868 Iteration 10 RMS(Cart)= 0.00000340 RMS(Int)= 0.00115267 Iteration 11 RMS(Cart)= 0.00000200 RMS(Int)= 0.00115502 Iteration 12 RMS(Cart)= 0.00000118 RMS(Int)= 0.00115640 Iteration 13 RMS(Cart)= 0.00000069 RMS(Int)= 0.00115722 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.001943 -0.241988 0.028444 2 6 0 0.002157 -0.006074 1.094591 3 6 0 1.428770 0.006073 1.664857 4 1 0 2.166658 0.241990 0.895308 5 1 0 -0.636603 -0.727574 1.606727 6 1 0 -0.471629 0.973849 1.193460 7 1 0 1.538494 0.727574 2.476187 8 1 0 1.703856 -0.973848 2.063078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091945 0.000000 3 C 2.187767 1.536416 0.000000 4 H 2.385062 2.187764 1.091944 0.000000 5 H 1.769057 1.091265 2.192574 3.050318 0.000000 6 H 1.748179 1.092931 2.184106 2.754101 1.758649 7 H 3.050319 2.192573 1.091265 1.769057 2.757618 8 H 2.754108 2.184109 1.092931 1.748181 2.397218 6 7 8 6 H 0.000000 7 H 2.397213 0.000000 8 H 3.046719 1.758648 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.0617025 19.7881244 19.7568306 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1157377609 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.72D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000135 0.001085 -0.000337 Rot= 1.000000 -0.000091 -0.000000 0.000227 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8559571950 A.U. after 6 cycles NFock= 6 Conv=0.23D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000235229 -0.002897826 0.000632801 2 6 0.000225592 0.004205153 -0.000613464 3 6 0.000259549 -0.004205146 -0.000600080 4 1 -0.000265944 0.002898085 0.000620381 5 1 -0.000102051 0.000065328 0.000126794 6 1 0.000130697 -0.000018434 -0.000138090 7 1 -0.000013340 -0.000065525 0.000162228 8 1 0.000000727 0.000018366 -0.000190571 ------------------------------------------------------------------- Cartesian Forces: Max 0.004205153 RMS 0.001500883 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002309634 RMS 0.000683153 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 54 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01212 0.05237 0.05320 0.05406 0.15976 Eigenvalues --- 0.16000 0.16000 0.16000 0.16010 0.16739 Eigenvalues --- 0.28240 0.34624 0.34636 0.34636 0.34636 Eigenvalues --- 0.34639 0.356791000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.43158691D-06 EMin= 1.21209588D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00316903 RMS(Int)= 0.00000803 Iteration 2 RMS(Cart)= 0.00000785 RMS(Int)= 0.00000181 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000181 Iteration 1 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06348 0.00001 0.00000 0.00003 0.00003 2.06350 R2 2.90341 -0.00003 0.00000 -0.00035 -0.00035 2.90306 R3 2.06219 0.00008 0.00000 0.00003 0.00003 2.06222 R4 2.06534 -0.00009 0.00000 0.00003 0.00003 2.06538 R5 2.06347 0.00001 0.00000 0.00003 0.00003 2.06350 R6 2.06219 0.00008 0.00000 0.00003 0.00003 2.06222 R7 2.06534 -0.00009 0.00000 0.00003 0.00003 2.06538 A1 1.94722 0.00000 0.00000 -0.00010 -0.00011 1.94711 A2 1.88933 -0.00074 0.00000 0.00300 0.00300 1.89233 A3 1.85502 0.00078 0.00000 -0.00292 -0.00292 1.85210 A4 1.95470 -0.00036 0.00000 0.00149 0.00149 1.95619 A5 1.94105 0.00033 0.00000 -0.00168 -0.00168 1.93938 A6 1.87192 0.00002 0.00000 0.00010 0.00010 1.87203 A7 1.94721 0.00000 0.00000 -0.00010 -0.00011 1.94710 A8 1.95470 -0.00036 0.00000 0.00149 0.00149 1.95619 A9 1.94106 0.00033 0.00000 -0.00168 -0.00168 1.93938 A10 1.88933 -0.00074 0.00000 0.00300 0.00300 1.89233 A11 1.85502 0.00078 0.00000 -0.00292 -0.00292 1.85210 A12 1.87192 0.00002 0.00000 0.00010 0.00010 1.87202 D1 0.46251 0.00231 0.00000 0.00000 0.00000 0.46251 D2 2.58350 0.00110 0.00000 0.00486 0.00486 2.58836 D3 -1.60537 0.00111 0.00000 0.00485 0.00485 -1.60053 D4 2.58350 0.00110 0.00000 0.00486 0.00486 2.58836 D5 -1.57869 -0.00011 0.00000 0.00972 0.00972 -1.56897 D6 0.51562 -0.00010 0.00000 0.00971 0.00971 0.52533 D7 -1.60537 0.00111 0.00000 0.00485 0.00485 -1.60052 D8 0.51562 -0.00010 0.00000 0.00971 0.00971 0.52533 D9 2.60993 -0.00009 0.00000 0.00970 0.00969 2.61963 Item Value Threshold Converged? Maximum Force 0.000121 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.007562 0.001800 NO RMS Displacement 0.003169 0.001200 NO Predicted change in Energy=-3.228628D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.001541 -0.243792 0.028973 2 6 0 0.002106 -0.007252 1.094998 3 6 0 1.428528 0.007251 1.665187 4 1 0 2.166002 0.243793 0.895414 5 1 0 -0.638199 -0.725489 1.609812 6 1 0 -0.469808 0.974009 1.189668 7 1 0 1.537523 0.725489 2.479523 8 1 0 1.705151 -0.974008 2.059077 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091958 0.000000 3 C 2.187537 1.536231 0.000000 4 H 2.384681 2.187534 1.091958 0.000000 5 H 1.770994 1.091279 2.193475 3.051789 0.000000 6 H 1.746290 1.092950 2.182755 2.750872 1.758741 7 H 3.051790 2.193474 1.091279 1.770994 2.755994 8 H 2.750879 2.182758 1.092950 1.746292 2.398935 6 7 8 6 H 0.000000 7 H 2.398930 0.000000 8 H 3.046488 1.758740 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.0547660 19.7955223 19.7582609 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1179982849 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.73D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000154 -0.001096 0.000387 Rot= 1.000000 0.000091 0.000000 -0.000229 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8559604136 A.U. after 6 cycles NFock= 6 Conv=0.29D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000255657 -0.003216815 0.000714799 2 6 0.000243506 0.004897688 -0.000721395 3 6 0.000320926 -0.004897678 -0.000690615 4 1 -0.000307637 0.003217071 0.000693850 5 1 -0.000001055 0.000000692 -0.000000151 6 1 -0.000001618 -0.000000749 0.000001277 7 1 0.000001011 -0.000000885 0.000000630 8 1 0.000000525 0.000000675 0.000001606 ------------------------------------------------------------------- Cartesian Forces: Max 0.004897688 RMS 0.001719788 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002613732 RMS 0.000769520 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 54 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.22D-06 DEPred=-3.23D-06 R= 9.97D-01 TightC=F SS= 1.41D+00 RLast= 2.27D-02 DXNew= 5.0454D-01 6.8182D-02 Trust test= 9.97D-01 RLast= 2.27D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01217 0.05221 0.05321 0.05423 0.15972 Eigenvalues --- 0.16000 0.16000 0.16000 0.16010 0.16739 Eigenvalues --- 0.28240 0.34624 0.34636 0.34636 0.34636 Eigenvalues --- 0.34639 0.356781000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.21677634D-02 Quartic linear search produced a step of -0.00096. Iteration 1 RMS(Cart)= 0.00001626 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06350 -0.00000 -0.00000 -0.00000 -0.00000 2.06350 R2 2.90306 -0.00000 0.00000 -0.00000 -0.00000 2.90306 R3 2.06222 0.00000 -0.00000 0.00000 0.00000 2.06222 R4 2.06538 0.00000 -0.00000 0.00000 -0.00000 2.06538 R5 2.06350 -0.00000 -0.00000 -0.00000 -0.00000 2.06350 R6 2.06222 0.00000 -0.00000 0.00000 0.00000 2.06222 R7 2.06538 0.00000 -0.00000 0.00000 -0.00000 2.06538 A1 1.94711 -0.00001 0.00000 0.00003 0.00003 1.94714 A2 1.89233 -0.00085 -0.00000 -0.00000 -0.00001 1.89232 A3 1.85210 0.00089 0.00000 -0.00000 -0.00000 1.85209 A4 1.95619 -0.00047 -0.00000 -0.00000 -0.00000 1.95619 A5 1.93938 0.00047 0.00000 0.00000 0.00000 1.93938 A6 1.87203 0.00000 -0.00000 -0.00002 -0.00002 1.87200 A7 1.94710 -0.00001 0.00000 0.00003 0.00003 1.94713 A8 1.95619 -0.00047 -0.00000 -0.00000 -0.00000 1.95619 A9 1.93938 0.00047 0.00000 0.00000 0.00000 1.93938 A10 1.89233 -0.00085 -0.00000 -0.00000 -0.00001 1.89232 A11 1.85210 0.00089 0.00000 -0.00000 -0.00000 1.85210 A12 1.87202 0.00000 -0.00000 -0.00002 -0.00002 1.87200 D1 0.46251 0.00261 -0.00000 0.00000 0.00000 0.46251 D2 2.58836 0.00117 -0.00000 0.00001 0.00001 2.58837 D3 -1.60053 0.00119 -0.00000 -0.00001 -0.00002 -1.60054 D4 2.58836 0.00117 -0.00000 0.00001 0.00001 2.58837 D5 -1.56897 -0.00026 -0.00001 0.00003 0.00002 -1.56895 D6 0.52533 -0.00025 -0.00001 0.00000 -0.00001 0.52532 D7 -1.60052 0.00119 -0.00000 -0.00001 -0.00002 -1.60054 D8 0.52533 -0.00025 -0.00001 0.00000 -0.00001 0.52532 D9 2.61963 -0.00024 -0.00001 -0.00003 -0.00004 2.61959 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000051 0.001800 YES RMS Displacement 0.000016 0.001200 YES Predicted change in Energy=-7.758472D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.092 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5362 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0913 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0929 -DE/DX = 0.0 ! ! R5 R(3,4) 1.092 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0913 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0929 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.561 -DE/DX = 0.0 ! ! A2 A(1,2,5) 108.4224 -DE/DX = -0.0008 ! ! A3 A(1,2,6) 106.1173 -DE/DX = 0.0009 ! ! A4 A(3,2,5) 112.0814 -DE/DX = -0.0005 ! ! A5 A(3,2,6) 111.1181 -DE/DX = 0.0005 ! ! A6 A(5,2,6) 107.2592 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.5609 -DE/DX = 0.0 ! ! A8 A(2,3,7) 112.0813 -DE/DX = -0.0005 ! ! A9 A(2,3,8) 111.1183 -DE/DX = 0.0005 ! ! A10 A(4,3,7) 108.4224 -DE/DX = -0.0008 ! ! A11 A(4,3,8) 106.1175 -DE/DX = 0.0009 ! ! A12 A(7,3,8) 107.2591 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 26.4998 -DE/DX = 0.0026 ! ! D2 D(1,2,3,7) 148.3022 -DE/DX = 0.0012 ! ! D3 D(1,2,3,8) -91.7034 -DE/DX = 0.0012 ! ! D4 D(5,2,3,4) 148.3024 -DE/DX = 0.0012 ! ! D5 D(5,2,3,7) -89.8952 -DE/DX = -0.0003 ! ! D6 D(5,2,3,8) 30.0991 -DE/DX = -0.0002 ! ! D7 D(6,2,3,4) -91.7031 -DE/DX = 0.0012 ! ! D8 D(6,2,3,7) 30.0993 -DE/DX = -0.0002 ! ! D9 D(6,2,3,8) 150.0937 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00068889 RMS(Int)= 0.00126500 Iteration 2 RMS(Cart)= 0.00000155 RMS(Int)= 0.00126500 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126500 Iteration 1 RMS(Cart)= 0.00040505 RMS(Int)= 0.00074362 Iteration 2 RMS(Cart)= 0.00023819 RMS(Int)= 0.00082882 Iteration 3 RMS(Cart)= 0.00014007 RMS(Int)= 0.00094382 Iteration 4 RMS(Cart)= 0.00008236 RMS(Int)= 0.00102660 Iteration 5 RMS(Cart)= 0.00004843 RMS(Int)= 0.00107924 Iteration 6 RMS(Cart)= 0.00002848 RMS(Int)= 0.00111136 Iteration 7 RMS(Cart)= 0.00001674 RMS(Int)= 0.00113061 Iteration 8 RMS(Cart)= 0.00000985 RMS(Int)= 0.00114204 Iteration 9 RMS(Cart)= 0.00000579 RMS(Int)= 0.00114881 Iteration 10 RMS(Cart)= 0.00000340 RMS(Int)= 0.00115280 Iteration 11 RMS(Cart)= 0.00000200 RMS(Int)= 0.00115515 Iteration 12 RMS(Cart)= 0.00000118 RMS(Int)= 0.00115653 Iteration 13 RMS(Cart)= 0.00000069 RMS(Int)= 0.00115735 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.002097 -0.246330 0.029472 2 6 0 0.002227 -0.006086 1.094666 3 6 0 1.428668 0.006085 1.664864 4 1 0 2.166060 0.246332 0.896159 5 1 0 -0.637675 -0.724457 1.609796 6 1 0 -0.469875 0.975067 1.189525 7 1 0 1.537155 0.724457 2.479150 8 1 0 1.705298 -0.975065 2.059019 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091959 0.000000 3 C 2.187534 1.536231 0.000000 4 H 2.386371 2.187532 1.091958 0.000000 5 H 1.769177 1.091279 2.192372 3.051662 0.000000 6 H 1.748242 1.092950 2.183881 2.750504 1.758740 7 H 3.051662 2.192371 1.091279 1.769177 2.754090 8 H 2.750511 2.183883 1.092950 1.748244 2.398776 6 7 8 6 H 0.000000 7 H 2.398771 0.000000 8 H 3.048017 1.758738 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.0532654 19.7928283 19.7609170 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1178745089 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.73D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000138 0.001084 -0.000344 Rot= 1.000000 -0.000090 -0.000000 0.000226 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8560126070 A.U. after 6 cycles NFock= 6 Conv=0.23D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000240765 -0.002903045 0.000646277 2 6 0.000230841 0.004213166 -0.000626825 3 6 0.000264958 -0.004213158 -0.000613382 4 1 -0.000271226 0.002903291 0.000633951 5 1 -0.000101807 0.000065878 0.000126487 6 1 0.000130794 -0.000019298 -0.000137864 7 1 -0.000013296 -0.000066068 0.000161825 8 1 0.000000500 0.000019235 -0.000190468 ------------------------------------------------------------------- Cartesian Forces: Max 0.004213166 RMS 0.001504667 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002316260 RMS 0.000685119 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 55 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01217 0.05238 0.05321 0.05407 0.15975 Eigenvalues --- 0.16000 0.16000 0.16000 0.16011 0.16739 Eigenvalues --- 0.28240 0.34624 0.34636 0.34636 0.34636 Eigenvalues --- 0.34639 0.356781000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.39844471D-06 EMin= 1.21669690D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00315532 RMS(Int)= 0.00000796 Iteration 2 RMS(Cart)= 0.00000778 RMS(Int)= 0.00000180 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000180 Iteration 1 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06350 0.00001 0.00000 0.00003 0.00003 2.06353 R2 2.90306 -0.00003 0.00000 -0.00035 -0.00035 2.90271 R3 2.06222 0.00008 0.00000 0.00003 0.00003 2.06224 R4 2.06538 -0.00009 0.00000 0.00003 0.00003 2.06541 R5 2.06350 0.00001 0.00000 0.00003 0.00003 2.06353 R6 2.06222 0.00008 0.00000 0.00003 0.00003 2.06225 R7 2.06538 -0.00009 0.00000 0.00003 0.00003 2.06541 A1 1.94710 0.00000 0.00000 -0.00010 -0.00011 1.94700 A2 1.88948 -0.00074 0.00000 0.00299 0.00298 1.89247 A3 1.85507 0.00078 0.00000 -0.00290 -0.00291 1.85217 A4 1.95463 -0.00036 0.00000 0.00148 0.00148 1.95611 A5 1.94095 0.00033 0.00000 -0.00167 -0.00167 1.93928 A6 1.87202 0.00002 0.00000 0.00010 0.00010 1.87213 A7 1.94710 0.00000 0.00000 -0.00010 -0.00011 1.94699 A8 1.95463 -0.00036 0.00000 0.00148 0.00148 1.95611 A9 1.94095 0.00033 0.00000 -0.00167 -0.00167 1.93928 A10 1.88948 -0.00074 0.00000 0.00299 0.00298 1.89247 A11 1.85507 0.00078 0.00000 -0.00290 -0.00291 1.85217 A12 1.87202 0.00002 0.00000 0.00010 0.00010 1.87212 D1 0.47123 0.00232 0.00000 0.00000 0.00000 0.47124 D2 2.59229 0.00110 0.00000 0.00484 0.00484 2.59713 D3 -1.59657 0.00111 0.00000 0.00483 0.00483 -1.59175 D4 2.59230 0.00110 0.00000 0.00484 0.00484 2.59714 D5 -1.56983 -0.00011 0.00000 0.00968 0.00968 -1.56015 D6 0.52449 -0.00010 0.00000 0.00966 0.00966 0.53415 D7 -1.59657 0.00111 0.00000 0.00483 0.00483 -1.59174 D8 0.52449 -0.00010 0.00000 0.00966 0.00966 0.53415 D9 2.61881 -0.00009 0.00000 0.00965 0.00965 2.62846 Item Value Threshold Converged? Maximum Force 0.000121 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.007533 0.001800 NO RMS Displacement 0.003156 0.001200 NO Predicted change in Energy=-3.212093D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.001692 -0.248124 0.030008 2 6 0 0.002173 -0.007258 1.095077 3 6 0 1.428424 0.007257 1.665198 4 1 0 2.165398 0.248126 0.896268 5 1 0 -0.639266 -0.722367 1.612856 6 1 0 -0.468060 0.975207 1.185750 7 1 0 1.536198 0.722367 2.482463 8 1 0 1.706586 -0.975206 2.055032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091973 0.000000 3 C 2.187304 1.536047 0.000000 4 H 2.385990 2.187301 1.091972 0.000000 5 H 1.771106 1.091293 2.193270 3.053112 0.000000 6 H 1.746361 1.092967 2.182533 2.747280 1.758832 7 H 3.053113 2.193268 1.091293 1.771105 2.752476 8 H 2.747287 2.182536 1.092967 1.746363 2.400515 6 7 8 6 H 0.000000 7 H 2.400510 0.000000 8 H 3.047761 1.758831 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.0463265 19.8002598 19.7623118 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1201341518 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.73D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000156 -0.001090 0.000391 Rot= 1.000000 0.000091 0.000000 -0.000228 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8560158091 A.U. after 6 cycles NFock= 6 Conv=0.29D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000261371 -0.003219736 0.000729246 2 6 0.000249140 0.004901850 -0.000735852 3 6 0.000326810 -0.004901839 -0.000704975 4 1 -0.000313457 0.003219980 0.000708248 5 1 -0.000001049 0.000000697 -0.000000154 6 1 -0.000001616 -0.000000753 0.000001269 7 1 0.000001017 -0.000000883 0.000000613 8 1 0.000000527 0.000000683 0.000001605 ------------------------------------------------------------------- Cartesian Forces: Max 0.004901850 RMS 0.001722383 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002618774 RMS 0.000771033 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 55 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.20D-06 DEPred=-3.21D-06 R= 9.97D-01 TightC=F SS= 1.41D+00 RLast= 2.26D-02 DXNew= 5.0454D-01 6.7871D-02 Trust test= 9.97D-01 RLast= 2.26D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01221 0.05222 0.05322 0.05424 0.15971 Eigenvalues --- 0.16000 0.16000 0.16000 0.16011 0.16739 Eigenvalues --- 0.28240 0.34624 0.34636 0.34636 0.34636 Eigenvalues --- 0.34639 0.356761000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.22138238D-02 Quartic linear search produced a step of -0.00094. Iteration 1 RMS(Cart)= 0.00001623 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06353 -0.00000 -0.00000 -0.00000 -0.00000 2.06353 R2 2.90271 -0.00000 0.00000 -0.00000 0.00000 2.90271 R3 2.06224 0.00000 -0.00000 0.00000 0.00000 2.06225 R4 2.06541 0.00000 -0.00000 -0.00000 -0.00000 2.06541 R5 2.06353 -0.00000 -0.00000 -0.00000 -0.00000 2.06353 R6 2.06225 0.00000 -0.00000 0.00000 0.00000 2.06225 R7 2.06541 0.00000 -0.00000 0.00000 -0.00000 2.06541 A1 1.94700 -0.00001 0.00000 0.00003 0.00003 1.94702 A2 1.89247 -0.00085 -0.00000 -0.00000 -0.00001 1.89246 A3 1.85217 0.00089 0.00000 -0.00000 -0.00000 1.85216 A4 1.95611 -0.00047 -0.00000 -0.00000 -0.00000 1.95611 A5 1.93928 0.00047 0.00000 0.00000 0.00000 1.93928 A6 1.87213 0.00000 -0.00000 -0.00002 -0.00002 1.87210 A7 1.94699 -0.00001 0.00000 0.00003 0.00003 1.94702 A8 1.95611 -0.00047 -0.00000 -0.00000 -0.00000 1.95611 A9 1.93928 0.00047 0.00000 0.00000 0.00000 1.93928 A10 1.89247 -0.00085 -0.00000 -0.00000 -0.00001 1.89246 A11 1.85217 0.00089 0.00000 -0.00000 -0.00000 1.85217 A12 1.87212 0.00000 -0.00000 -0.00002 -0.00002 1.87210 D1 0.47124 0.00262 -0.00000 0.00000 0.00000 0.47124 D2 2.59713 0.00118 -0.00000 0.00001 0.00001 2.59714 D3 -1.59175 0.00119 -0.00000 -0.00001 -0.00002 -1.59177 D4 2.59714 0.00118 -0.00000 0.00001 0.00001 2.59715 D5 -1.56015 -0.00026 -0.00001 0.00003 0.00002 -1.56013 D6 0.53415 -0.00025 -0.00001 0.00000 -0.00001 0.53414 D7 -1.59174 0.00119 -0.00000 -0.00001 -0.00002 -1.59176 D8 0.53415 -0.00025 -0.00001 0.00000 -0.00001 0.53415 D9 2.62846 -0.00024 -0.00001 -0.00003 -0.00004 2.62842 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000051 0.001800 YES RMS Displacement 0.000016 0.001200 YES Predicted change in Energy=-7.779189D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.092 -DE/DX = 0.0 ! ! R2 R(2,3) 1.536 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0913 -DE/DX = 0.0 ! ! R4 R(2,6) 1.093 -DE/DX = 0.0 ! ! R5 R(3,4) 1.092 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0913 -DE/DX = 0.0 ! ! R7 R(3,8) 1.093 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.5546 -DE/DX = 0.0 ! ! A2 A(1,2,5) 108.4303 -DE/DX = -0.0009 ! ! A3 A(1,2,6) 106.1212 -DE/DX = 0.0009 ! ! A4 A(3,2,5) 112.0771 -DE/DX = -0.0005 ! ! A5 A(3,2,6) 111.1123 -DE/DX = 0.0005 ! ! A6 A(5,2,6) 107.2649 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.5544 -DE/DX = 0.0 ! ! A8 A(2,3,7) 112.077 -DE/DX = -0.0005 ! ! A9 A(2,3,8) 111.1125 -DE/DX = 0.0005 ! ! A10 A(4,3,7) 108.4303 -DE/DX = -0.0009 ! ! A11 A(4,3,8) 106.1215 -DE/DX = 0.0009 ! ! A12 A(7,3,8) 107.2648 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 26.9998 -DE/DX = 0.0026 ! ! D2 D(1,2,3,7) 148.8047 -DE/DX = 0.0012 ! ! D3 D(1,2,3,8) -91.2005 -DE/DX = 0.0012 ! ! D4 D(5,2,3,4) 148.8049 -DE/DX = 0.0012 ! ! D5 D(5,2,3,7) -89.3902 -DE/DX = -0.0003 ! ! D6 D(5,2,3,8) 30.6046 -DE/DX = -0.0003 ! ! D7 D(6,2,3,4) -91.2002 -DE/DX = 0.0012 ! ! D8 D(6,2,3,7) 30.6048 -DE/DX = -0.0003 ! ! D9 D(6,2,3,8) 150.5995 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00068930 RMS(Int)= 0.00126503 Iteration 2 RMS(Cart)= 0.00000155 RMS(Int)= 0.00126503 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126503 Iteration 1 RMS(Cart)= 0.00040531 RMS(Int)= 0.00074368 Iteration 2 RMS(Cart)= 0.00023836 RMS(Int)= 0.00082888 Iteration 3 RMS(Cart)= 0.00014017 RMS(Int)= 0.00094390 Iteration 4 RMS(Cart)= 0.00008243 RMS(Int)= 0.00102669 Iteration 5 RMS(Cart)= 0.00004847 RMS(Int)= 0.00107934 Iteration 6 RMS(Cart)= 0.00002850 RMS(Int)= 0.00111147 Iteration 7 RMS(Cart)= 0.00001676 RMS(Int)= 0.00113073 Iteration 8 RMS(Cart)= 0.00000986 RMS(Int)= 0.00114217 Iteration 9 RMS(Cart)= 0.00000580 RMS(Int)= 0.00114893 Iteration 10 RMS(Cart)= 0.00000341 RMS(Int)= 0.00115293 Iteration 11 RMS(Cart)= 0.00000200 RMS(Int)= 0.00115528 Iteration 12 RMS(Cart)= 0.00000118 RMS(Int)= 0.00115667 Iteration 13 RMS(Cart)= 0.00000069 RMS(Int)= 0.00115748 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.002258 -0.250661 0.030517 2 6 0 0.002297 -0.006093 1.094740 3 6 0 1.428567 0.006092 1.664869 4 1 0 2.165457 0.250662 0.897027 5 1 0 -0.638736 -0.721336 1.612839 6 1 0 -0.468125 0.976264 1.185603 7 1 0 1.535826 0.721336 2.482085 8 1 0 1.706734 -0.976263 2.054971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091974 0.000000 3 C 2.187302 1.536047 0.000000 4 H 2.387709 2.187299 1.091973 0.000000 5 H 1.769289 1.091293 2.192167 3.052976 0.000000 6 H 1.748314 1.092967 2.183659 2.746912 1.758830 7 H 3.052977 2.192166 1.091294 1.769288 2.750565 8 H 2.746920 2.183661 1.092967 1.748316 2.400353 6 7 8 6 H 0.000000 7 H 2.400348 0.000000 8 H 3.049290 1.758829 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.0448236 19.7975160 19.7650142 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1200092571 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.73D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000140 0.001083 -0.000350 Rot= 1.000000 -0.000090 -0.000000 0.000226 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8560681106 A.U. after 6 cycles NFock= 6 Conv=0.23D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000246158 -0.002905947 0.000659285 2 6 0.000235955 0.004217647 -0.000639727 3 6 0.000270148 -0.004217637 -0.000626256 4 1 -0.000276287 0.002906178 0.000647085 5 1 -0.000101567 0.000066425 0.000126180 6 1 0.000130885 -0.000020158 -0.000137635 7 1 -0.000013251 -0.000066607 0.000161425 8 1 0.000000275 0.000020099 -0.000190358 ------------------------------------------------------------------- Cartesian Forces: Max 0.004217647 RMS 0.001507236 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002321057 RMS 0.000686550 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 56 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01221 0.05239 0.05322 0.05408 0.15975 Eigenvalues --- 0.16000 0.16000 0.16000 0.16011 0.16739 Eigenvalues --- 0.28240 0.34624 0.34636 0.34636 0.34636 Eigenvalues --- 0.34639 0.356761000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.36553703D-06 EMin= 1.22129995D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00314172 RMS(Int)= 0.00000789 Iteration 2 RMS(Cart)= 0.00000771 RMS(Int)= 0.00000178 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000178 Iteration 1 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06353 0.00001 0.00000 0.00003 0.00003 2.06356 R2 2.90271 -0.00003 0.00000 -0.00035 -0.00035 2.90236 R3 2.06225 0.00008 0.00000 0.00003 0.00003 2.06227 R4 2.06541 -0.00009 0.00000 0.00003 0.00003 2.06544 R5 2.06353 0.00001 0.00000 0.00003 0.00003 2.06356 R6 2.06225 0.00008 0.00000 0.00003 0.00003 2.06227 R7 2.06541 -0.00009 0.00000 0.00003 0.00003 2.06544 A1 1.94699 0.00000 0.00000 -0.00010 -0.00011 1.94688 A2 1.88962 -0.00075 0.00000 0.00297 0.00297 1.89259 A3 1.85514 0.00078 0.00000 -0.00289 -0.00289 1.85225 A4 1.95456 -0.00036 0.00000 0.00148 0.00148 1.95603 A5 1.94084 0.00033 0.00000 -0.00166 -0.00166 1.93918 A6 1.87212 0.00002 0.00000 0.00010 0.00010 1.87223 A7 1.94699 0.00000 0.00000 -0.00010 -0.00011 1.94688 A8 1.95456 -0.00036 0.00000 0.00148 0.00148 1.95603 A9 1.94085 0.00033 0.00000 -0.00166 -0.00166 1.93918 A10 1.88962 -0.00075 0.00000 0.00297 0.00297 1.89259 A11 1.85515 0.00078 0.00000 -0.00289 -0.00289 1.85225 A12 1.87212 0.00002 0.00000 0.00010 0.00010 1.87222 D1 0.47996 0.00232 0.00000 0.00000 0.00000 0.47996 D2 2.60106 0.00110 0.00000 0.00482 0.00482 2.60588 D3 -1.58780 0.00112 0.00000 0.00480 0.00480 -1.58299 D4 2.60107 0.00110 0.00000 0.00482 0.00482 2.60588 D5 -1.56101 -0.00011 0.00000 0.00963 0.00963 -1.55138 D6 0.53331 -0.00010 0.00000 0.00962 0.00962 0.54293 D7 -1.58779 0.00112 0.00000 0.00480 0.00480 -1.58299 D8 0.53331 -0.00010 0.00000 0.00962 0.00962 0.54293 D9 2.62764 -0.00009 0.00000 0.00961 0.00961 2.63724 Item Value Threshold Converged? Maximum Force 0.000121 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.007504 0.001800 NO RMS Displacement 0.003142 0.001200 NO Predicted change in Energy=-3.195666D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.001851 -0.252445 0.031058 2 6 0 0.002241 -0.007258 1.095155 3 6 0 1.428321 0.007257 1.665208 4 1 0 2.164789 0.252447 0.897138 5 1 0 -0.640322 -0.719241 1.615872 6 1 0 -0.466316 0.976385 1.181843 7 1 0 1.534884 0.719242 2.485376 8 1 0 1.708015 -0.976384 2.051000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091988 0.000000 3 C 2.187072 1.535863 0.000000 4 H 2.387330 2.187069 1.091987 0.000000 5 H 1.771209 1.091308 2.193061 3.054407 0.000000 6 H 1.746442 1.092985 2.182315 2.743694 1.758923 7 H 3.054408 2.193060 1.091308 1.771208 2.748962 8 H 2.743702 2.182317 1.092985 1.746444 2.402113 6 7 8 6 H 0.000000 7 H 2.402108 0.000000 8 H 3.049009 1.758921 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.0378870 19.8049772 19.7663712 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1222664611 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.73D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000158 -0.001084 0.000396 Rot= 1.000000 0.000091 0.000000 -0.000226 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8560712963 A.U. after 6 cycles NFock= 6 Conv=0.29D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000266936 -0.003220352 0.000743208 2 6 0.000254645 0.004902501 -0.000749814 3 6 0.000332447 -0.004902490 -0.000718886 4 1 -0.000319051 0.003220582 0.000722192 5 1 -0.000001044 0.000000703 -0.000000157 6 1 -0.000001612 -0.000000755 0.000001259 7 1 0.000001023 -0.000000880 0.000000595 8 1 0.000000528 0.000000691 0.000001603 ------------------------------------------------------------------- Cartesian Forces: Max 0.004902501 RMS 0.001723769 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002621999 RMS 0.000772011 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 56 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.19D-06 DEPred=-3.20D-06 R= 9.97D-01 TightC=F SS= 1.41D+00 RLast= 2.25D-02 DXNew= 5.0454D-01 6.7562D-02 Trust test= 9.97D-01 RLast= 2.25D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01226 0.05223 0.05323 0.05425 0.15971 Eigenvalues --- 0.16000 0.16000 0.16000 0.16012 0.16739 Eigenvalues --- 0.28240 0.34624 0.34636 0.34636 0.34636 Eigenvalues --- 0.34639 0.356751000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.22598731D-02 Quartic linear search produced a step of -0.00092. Iteration 1 RMS(Cart)= 0.00001618 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06356 -0.00000 -0.00000 -0.00000 -0.00000 2.06356 R2 2.90236 0.00000 0.00000 -0.00000 0.00000 2.90236 R3 2.06227 0.00000 -0.00000 0.00000 0.00000 2.06227 R4 2.06544 0.00000 -0.00000 -0.00000 -0.00000 2.06544 R5 2.06356 -0.00000 -0.00000 -0.00000 -0.00000 2.06356 R6 2.06227 0.00000 -0.00000 0.00000 0.00000 2.06227 R7 2.06544 0.00000 -0.00000 -0.00000 -0.00000 2.06544 A1 1.94688 -0.00001 0.00000 0.00003 0.00003 1.94691 A2 1.89259 -0.00085 -0.00000 -0.00000 -0.00001 1.89258 A3 1.85225 0.00090 0.00000 -0.00000 -0.00000 1.85225 A4 1.95603 -0.00047 -0.00000 0.00000 -0.00000 1.95603 A5 1.93918 0.00047 0.00000 0.00000 0.00000 1.93918 A6 1.87223 0.00000 -0.00000 -0.00002 -0.00002 1.87220 A7 1.94688 -0.00001 0.00000 0.00003 0.00003 1.94691 A8 1.95603 -0.00047 -0.00000 -0.00000 -0.00000 1.95603 A9 1.93918 0.00047 0.00000 0.00000 0.00000 1.93919 A10 1.89259 -0.00085 -0.00000 -0.00000 -0.00001 1.89258 A11 1.85225 0.00090 0.00000 -0.00000 -0.00000 1.85225 A12 1.87222 0.00000 -0.00000 -0.00002 -0.00002 1.87220 D1 0.47996 0.00262 -0.00000 0.00000 0.00000 0.47996 D2 2.60588 0.00118 -0.00000 0.00001 0.00001 2.60589 D3 -1.58299 0.00119 -0.00000 -0.00001 -0.00002 -1.58301 D4 2.60588 0.00118 -0.00000 0.00001 0.00001 2.60589 D5 -1.55138 -0.00026 -0.00001 0.00003 0.00002 -1.55136 D6 0.54293 -0.00025 -0.00001 0.00000 -0.00001 0.54292 D7 -1.58299 0.00119 -0.00000 -0.00001 -0.00002 -1.58300 D8 0.54293 -0.00025 -0.00001 0.00000 -0.00001 0.54292 D9 2.63724 -0.00024 -0.00001 -0.00003 -0.00004 2.63721 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000051 0.001800 YES RMS Displacement 0.000016 0.001200 YES Predicted change in Energy=-7.794715D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.092 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5359 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0913 -DE/DX = 0.0 ! ! R4 R(2,6) 1.093 -DE/DX = 0.0 ! ! R5 R(3,4) 1.092 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0913 -DE/DX = 0.0 ! ! R7 R(3,8) 1.093 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.5482 -DE/DX = 0.0 ! ! A2 A(1,2,5) 108.4374 -DE/DX = -0.0009 ! ! A3 A(1,2,6) 106.1261 -DE/DX = 0.0009 ! ! A4 A(3,2,5) 112.0725 -DE/DX = -0.0005 ! ! A5 A(3,2,6) 111.1069 -DE/DX = 0.0005 ! ! A6 A(5,2,6) 107.2706 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.548 -DE/DX = 0.0 ! ! A8 A(2,3,7) 112.0724 -DE/DX = -0.0005 ! ! A9 A(2,3,8) 111.1071 -DE/DX = 0.0005 ! ! A10 A(4,3,7) 108.4374 -DE/DX = -0.0009 ! ! A11 A(4,3,8) 106.1263 -DE/DX = 0.0009 ! ! A12 A(7,3,8) 107.2705 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 27.4998 -DE/DX = 0.0026 ! ! D2 D(1,2,3,7) 149.306 -DE/DX = 0.0012 ! ! D3 D(1,2,3,8) -90.6988 -DE/DX = 0.0012 ! ! D4 D(5,2,3,4) 149.3062 -DE/DX = 0.0012 ! ! D5 D(5,2,3,7) -88.8876 -DE/DX = -0.0003 ! ! D6 D(5,2,3,8) 31.1076 -DE/DX = -0.0003 ! ! D7 D(6,2,3,4) -90.6984 -DE/DX = 0.0012 ! ! D8 D(6,2,3,7) 31.1077 -DE/DX = -0.0003 ! ! D9 D(6,2,3,8) 151.1029 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00068972 RMS(Int)= 0.00126507 Iteration 2 RMS(Cart)= 0.00000155 RMS(Int)= 0.00126507 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126507 Iteration 1 RMS(Cart)= 0.00040558 RMS(Int)= 0.00074374 Iteration 2 RMS(Cart)= 0.00023853 RMS(Int)= 0.00082895 Iteration 3 RMS(Cart)= 0.00014028 RMS(Int)= 0.00094397 Iteration 4 RMS(Cart)= 0.00008250 RMS(Int)= 0.00102678 Iteration 5 RMS(Cart)= 0.00004851 RMS(Int)= 0.00107945 Iteration 6 RMS(Cart)= 0.00002853 RMS(Int)= 0.00111158 Iteration 7 RMS(Cart)= 0.00001678 RMS(Int)= 0.00113084 Iteration 8 RMS(Cart)= 0.00000987 RMS(Int)= 0.00114229 Iteration 9 RMS(Cart)= 0.00000580 RMS(Int)= 0.00114906 Iteration 10 RMS(Cart)= 0.00000341 RMS(Int)= 0.00115306 Iteration 11 RMS(Cart)= 0.00000201 RMS(Int)= 0.00115541 Iteration 12 RMS(Cart)= 0.00000118 RMS(Int)= 0.00115680 Iteration 13 RMS(Cart)= 0.00000069 RMS(Int)= 0.00115761 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.002428 -0.254979 0.031576 2 6 0 0.002367 -0.006095 1.094813 3 6 0 1.428466 0.006094 1.664873 4 1 0 2.164850 0.254981 0.897911 5 1 0 -0.639785 -0.718211 1.615855 6 1 0 -0.466379 0.977441 1.181694 7 1 0 1.534507 0.718212 2.484994 8 1 0 1.708164 -0.977440 2.050936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091988 0.000000 3 C 2.187070 1.535863 0.000000 4 H 2.389077 2.187067 1.091987 0.000000 5 H 1.769392 1.091308 2.191959 3.054263 0.000000 6 H 1.748394 1.092984 2.183441 2.743327 1.758921 7 H 3.054264 2.191957 1.091308 1.769391 2.747045 8 H 2.743335 2.183443 1.092985 1.748396 2.401949 6 7 8 6 H 0.000000 7 H 2.401944 0.000000 8 H 3.050537 1.758919 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.0363828 19.8021837 19.7691200 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1221405514 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.73D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000142 0.001082 -0.000356 Rot= 1.000000 -0.000090 -0.000000 0.000226 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8561236675 A.U. after 6 cycles NFock= 6 Conv=0.23D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000251399 -0.002906551 0.000671802 2 6 0.000240925 0.004218626 -0.000652143 3 6 0.000275107 -0.004218615 -0.000638678 4 1 -0.000281120 0.002906767 0.000659759 5 1 -0.000101331 0.000066970 0.000125875 6 1 0.000130970 -0.000021012 -0.000137404 7 1 -0.000013203 -0.000067143 0.000161029 8 1 0.000000051 0.000020958 -0.000190240 ------------------------------------------------------------------- Cartesian Forces: Max 0.004218626 RMS 0.001508599 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002324038 RMS 0.000687448 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 57 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01226 0.05240 0.05323 0.05409 0.15975 Eigenvalues --- 0.16000 0.16000 0.16000 0.16012 0.16739 Eigenvalues --- 0.28240 0.34624 0.34636 0.34636 0.34636 Eigenvalues --- 0.34639 0.356751000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.33288363D-06 EMin= 1.22590183D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00312822 RMS(Int)= 0.00000782 Iteration 2 RMS(Cart)= 0.00000765 RMS(Int)= 0.00000176 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000176 Iteration 1 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06356 0.00001 0.00000 0.00003 0.00003 2.06359 R2 2.90236 -0.00003 0.00000 -0.00035 -0.00035 2.90201 R3 2.06227 0.00008 0.00000 0.00003 0.00003 2.06230 R4 2.06544 -0.00009 0.00000 0.00003 0.00003 2.06547 R5 2.06356 0.00001 0.00000 0.00003 0.00003 2.06358 R6 2.06227 0.00008 0.00000 0.00003 0.00003 2.06230 R7 2.06544 -0.00009 0.00000 0.00003 0.00003 2.06547 A1 1.94688 0.00000 0.00000 -0.00010 -0.00011 1.94677 A2 1.88974 -0.00075 0.00000 0.00296 0.00296 1.89270 A3 1.85523 0.00078 0.00000 -0.00288 -0.00288 1.85235 A4 1.95448 -0.00036 0.00000 0.00147 0.00147 1.95595 A5 1.94075 0.00033 0.00000 -0.00166 -0.00166 1.93909 A6 1.87222 0.00002 0.00000 0.00010 0.00010 1.87233 A7 1.94688 0.00000 0.00000 -0.00010 -0.00011 1.94677 A8 1.95448 -0.00036 0.00000 0.00147 0.00147 1.95595 A9 1.94075 0.00033 0.00000 -0.00166 -0.00166 1.93909 A10 1.88975 -0.00075 0.00000 0.00296 0.00296 1.89270 A11 1.85523 0.00078 0.00000 -0.00288 -0.00288 1.85235 A12 1.87222 0.00002 0.00000 0.00010 0.00010 1.87232 D1 0.48869 0.00232 0.00000 0.00000 0.00000 0.48869 D2 2.60981 0.00111 0.00000 0.00479 0.00480 2.61461 D3 -1.57904 0.00112 0.00000 0.00478 0.00478 -1.57426 D4 2.60982 0.00111 0.00000 0.00479 0.00480 2.61461 D5 -1.55224 -0.00011 0.00000 0.00959 0.00959 -1.54265 D6 0.54209 -0.00010 0.00000 0.00958 0.00958 0.55167 D7 -1.57903 0.00112 0.00000 0.00478 0.00478 -1.57425 D8 0.54209 -0.00010 0.00000 0.00958 0.00958 0.55167 D9 2.63642 -0.00009 0.00000 0.00957 0.00956 2.64599 Item Value Threshold Converged? Maximum Force 0.000121 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.007475 0.001800 NO RMS Displacement 0.003129 0.001200 NO Predicted change in Energy=-3.179359D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.002019 -0.256754 0.032123 2 6 0 0.002310 -0.007254 1.095232 3 6 0 1.428219 0.007253 1.665216 4 1 0 2.164176 0.256756 0.898025 5 1 0 -0.641366 -0.716111 1.618862 6 1 0 -0.464576 0.977544 1.177950 7 1 0 1.533579 0.716112 2.488263 8 1 0 1.709438 -0.977543 2.046981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092002 0.000000 3 C 2.186841 1.535679 0.000000 4 H 2.388698 2.186838 1.092001 0.000000 5 H 1.771303 1.091323 2.192849 3.055674 0.000000 6 H 1.746531 1.093001 2.182101 2.740115 1.759013 7 H 3.055675 2.192848 1.091324 1.771303 2.745452 8 H 2.740123 2.182104 1.093001 1.746533 2.403729 6 7 8 6 H 0.000000 7 H 2.403724 0.000000 8 H 3.050232 1.759012 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.0294531 19.8096710 19.7704369 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1243937868 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.73D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000160 -0.001079 0.000400 Rot= 1.000000 0.000090 0.000000 -0.000225 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8561268370 A.U. after 6 cycles NFock= 6 Conv=0.29D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000272340 -0.003218684 0.000756660 2 6 0.000260011 0.004899675 -0.000763257 3 6 0.000337827 -0.004899664 -0.000732326 4 1 -0.000324408 0.003218899 0.000735656 5 1 -0.000001038 0.000000709 -0.000000159 6 1 -0.000001607 -0.000000757 0.000001248 7 1 0.000001028 -0.000000875 0.000000576 8 1 0.000000527 0.000000697 0.000001602 ------------------------------------------------------------------- Cartesian Forces: Max 0.004899675 RMS 0.001723955 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002623418 RMS 0.000772457 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 57 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.17D-06 DEPred=-3.18D-06 R= 9.97D-01 TightC=F SS= 1.41D+00 RLast= 2.24D-02 DXNew= 5.0454D-01 6.7255D-02 Trust test= 9.97D-01 RLast= 2.24D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01231 0.05224 0.05323 0.05426 0.15971 Eigenvalues --- 0.16000 0.16000 0.16000 0.16012 0.16739 Eigenvalues --- 0.28240 0.34624 0.34636 0.34636 0.34636 Eigenvalues --- 0.34639 0.356741000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.23058802D-02 Quartic linear search produced a step of -0.00089. Iteration 1 RMS(Cart)= 0.00001613 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06359 -0.00000 -0.00000 -0.00000 -0.00000 2.06359 R2 2.90201 0.00000 0.00000 0.00000 0.00000 2.90201 R3 2.06230 0.00000 -0.00000 0.00000 0.00000 2.06230 R4 2.06547 0.00000 -0.00000 -0.00000 -0.00000 2.06547 R5 2.06358 -0.00000 -0.00000 -0.00000 -0.00000 2.06358 R6 2.06230 0.00000 -0.00000 0.00000 0.00000 2.06230 R7 2.06547 0.00000 -0.00000 -0.00000 -0.00000 2.06547 A1 1.94677 -0.00001 0.00000 0.00003 0.00003 1.94680 A2 1.89270 -0.00085 -0.00000 -0.00000 -0.00001 1.89269 A3 1.85235 0.00090 0.00000 -0.00000 -0.00000 1.85235 A4 1.95595 -0.00047 -0.00000 0.00000 -0.00000 1.95595 A5 1.93909 0.00047 0.00000 0.00000 0.00000 1.93909 A6 1.87233 0.00000 -0.00000 -0.00002 -0.00002 1.87230 A7 1.94677 -0.00001 0.00000 0.00003 0.00003 1.94679 A8 1.95595 -0.00047 -0.00000 0.00000 -0.00000 1.95594 A9 1.93909 0.00047 0.00000 0.00000 0.00000 1.93910 A10 1.89270 -0.00085 -0.00000 -0.00000 -0.00001 1.89269 A11 1.85235 0.00090 0.00000 -0.00000 -0.00000 1.85235 A12 1.87232 0.00000 -0.00000 -0.00002 -0.00002 1.87230 D1 0.48869 0.00262 -0.00000 0.00000 0.00000 0.48869 D2 2.61461 0.00118 -0.00000 0.00001 0.00001 2.61462 D3 -1.57426 0.00119 -0.00000 -0.00001 -0.00002 -1.57427 D4 2.61461 0.00118 -0.00000 0.00001 0.00001 2.61462 D5 -1.54265 -0.00027 -0.00001 0.00003 0.00002 -1.54264 D6 0.55167 -0.00025 -0.00001 0.00000 -0.00001 0.55166 D7 -1.57425 0.00119 -0.00000 -0.00001 -0.00002 -1.57427 D8 0.55167 -0.00025 -0.00001 0.00000 -0.00001 0.55166 D9 2.64599 -0.00024 -0.00001 -0.00003 -0.00003 2.64595 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000051 0.001800 YES RMS Displacement 0.000016 0.001200 YES Predicted change in Energy=-7.805071D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.092 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5357 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0913 -DE/DX = 0.0 ! ! R4 R(2,6) 1.093 -DE/DX = 0.0 ! ! R5 R(3,4) 1.092 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0913 -DE/DX = 0.0 ! ! R7 R(3,8) 1.093 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.5418 -DE/DX = 0.0 ! ! A2 A(1,2,5) 108.4437 -DE/DX = -0.0009 ! ! A3 A(1,2,6) 106.1317 -DE/DX = 0.0009 ! ! A4 A(3,2,5) 112.0676 -DE/DX = -0.0005 ! ! A5 A(3,2,6) 111.1017 -DE/DX = 0.0005 ! ! A6 A(5,2,6) 107.2764 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.5415 -DE/DX = 0.0 ! ! A8 A(2,3,7) 112.0675 -DE/DX = -0.0005 ! ! A9 A(2,3,8) 111.1019 -DE/DX = 0.0005 ! ! A10 A(4,3,7) 108.4437 -DE/DX = -0.0009 ! ! A11 A(4,3,8) 106.1319 -DE/DX = 0.0009 ! ! A12 A(7,3,8) 107.2763 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 27.9998 -DE/DX = 0.0026 ! ! D2 D(1,2,3,7) 149.806 -DE/DX = 0.0012 ! ! D3 D(1,2,3,8) -90.1983 -DE/DX = 0.0012 ! ! D4 D(5,2,3,4) 149.8062 -DE/DX = 0.0012 ! ! D5 D(5,2,3,7) -88.3876 -DE/DX = -0.0003 ! ! D6 D(5,2,3,8) 31.6081 -DE/DX = -0.0003 ! ! D7 D(6,2,3,4) -90.198 -DE/DX = 0.0012 ! ! D8 D(6,2,3,7) 31.6082 -DE/DX = -0.0003 ! ! D9 D(6,2,3,8) 151.6039 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00069014 RMS(Int)= 0.00126510 Iteration 2 RMS(Cart)= 0.00000155 RMS(Int)= 0.00126510 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126510 Iteration 1 RMS(Cart)= 0.00040585 RMS(Int)= 0.00074380 Iteration 2 RMS(Cart)= 0.00023871 RMS(Int)= 0.00082901 Iteration 3 RMS(Cart)= 0.00014039 RMS(Int)= 0.00094405 Iteration 4 RMS(Cart)= 0.00008257 RMS(Int)= 0.00102687 Iteration 5 RMS(Cart)= 0.00004856 RMS(Int)= 0.00107955 Iteration 6 RMS(Cart)= 0.00002856 RMS(Int)= 0.00111170 Iteration 7 RMS(Cart)= 0.00001679 RMS(Int)= 0.00113096 Iteration 8 RMS(Cart)= 0.00000988 RMS(Int)= 0.00114242 Iteration 9 RMS(Cart)= 0.00000581 RMS(Int)= 0.00114919 Iteration 10 RMS(Cart)= 0.00000342 RMS(Int)= 0.00115319 Iteration 11 RMS(Cart)= 0.00000201 RMS(Int)= 0.00115554 Iteration 12 RMS(Cart)= 0.00000118 RMS(Int)= 0.00115693 Iteration 13 RMS(Cart)= 0.00000069 RMS(Int)= 0.00115774 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.002606 -0.259286 0.032651 2 6 0 0.002438 -0.006092 1.094883 3 6 0 1.428366 0.006091 1.664875 4 1 0 2.164237 0.259288 0.898812 5 1 0 -0.640823 -0.715083 1.618844 6 1 0 -0.464638 0.978599 1.177798 7 1 0 1.533198 0.715083 2.487875 8 1 0 1.709588 -0.978598 2.046913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092003 0.000000 3 C 2.186839 1.535680 0.000000 4 H 2.390473 2.186835 1.092002 0.000000 5 H 1.769486 1.091323 2.191747 3.055521 0.000000 6 H 1.748484 1.093001 2.183227 2.739749 1.759011 7 H 3.055522 2.191745 1.091324 1.769486 2.743530 8 H 2.739757 2.183229 1.093001 1.748486 2.403563 6 7 8 6 H 0.000000 7 H 2.403558 0.000000 8 H 3.051760 1.759010 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.0279487 19.8068281 19.7732319 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1242669672 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.73D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000145 0.001081 -0.000362 Rot= 1.000000 -0.000090 -0.000000 0.000226 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8561792396 A.U. after 6 cycles NFock= 6 Conv=0.23D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000256478 -0.002904877 0.000683804 2 6 0.000245739 0.004216135 -0.000664050 3 6 0.000279828 -0.004216123 -0.000650624 4 1 -0.000285713 0.002905077 0.000671947 5 1 -0.000101099 0.000067512 0.000125571 6 1 0.000131049 -0.000021861 -0.000137170 7 1 -0.000013155 -0.000067675 0.000160636 8 1 -0.000000171 0.000021812 -0.000190114 ------------------------------------------------------------------- Cartesian Forces: Max 0.004216135 RMS 0.001508765 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002325212 RMS 0.000687817 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 58 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01230 0.05241 0.05324 0.05410 0.15975 Eigenvalues --- 0.16000 0.16000 0.16000 0.16013 0.16739 Eigenvalues --- 0.28240 0.34624 0.34636 0.34636 0.34636 Eigenvalues --- 0.34639 0.356741000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.30050338D-06 EMin= 1.23049941D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00311483 RMS(Int)= 0.00000776 Iteration 2 RMS(Cart)= 0.00000758 RMS(Int)= 0.00000175 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000175 Iteration 1 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06359 0.00001 0.00000 0.00003 0.00003 2.06361 R2 2.90201 -0.00003 0.00000 -0.00035 -0.00035 2.90167 R3 2.06230 0.00008 0.00000 0.00003 0.00003 2.06233 R4 2.06547 -0.00009 0.00000 0.00003 0.00003 2.06550 R5 2.06358 0.00001 0.00000 0.00003 0.00003 2.06361 R6 2.06230 0.00008 0.00000 0.00003 0.00003 2.06233 R7 2.06547 -0.00009 0.00000 0.00003 0.00003 2.06550 A1 1.94677 0.00000 0.00000 -0.00010 -0.00011 1.94666 A2 1.88985 -0.00075 0.00000 0.00295 0.00294 1.89280 A3 1.85532 0.00078 0.00000 -0.00286 -0.00287 1.85246 A4 1.95439 -0.00036 0.00000 0.00147 0.00146 1.95586 A5 1.94066 0.00033 0.00000 -0.00165 -0.00165 1.93901 A6 1.87232 0.00002 0.00000 0.00010 0.00010 1.87243 A7 1.94676 0.00000 0.00000 -0.00010 -0.00011 1.94666 A8 1.95439 -0.00036 0.00000 0.00147 0.00146 1.95585 A9 1.94066 0.00033 0.00000 -0.00165 -0.00165 1.93901 A10 1.88985 -0.00075 0.00000 0.00295 0.00294 1.89280 A11 1.85533 0.00078 0.00000 -0.00286 -0.00286 1.85246 A12 1.87232 0.00002 0.00000 0.00010 0.00010 1.87242 D1 0.49741 0.00233 0.00000 0.00000 0.00000 0.49742 D2 2.61854 0.00111 0.00000 0.00477 0.00477 2.62331 D3 -1.57030 0.00112 0.00000 0.00476 0.00476 -1.56554 D4 2.61854 0.00111 0.00000 0.00477 0.00477 2.62332 D5 -1.54352 -0.00011 0.00000 0.00954 0.00955 -1.53397 D6 0.55083 -0.00010 0.00000 0.00953 0.00953 0.56036 D7 -1.57030 0.00112 0.00000 0.00476 0.00476 -1.56554 D8 0.55083 -0.00010 0.00000 0.00953 0.00953 0.56036 D9 2.64517 -0.00009 0.00000 0.00952 0.00952 2.65469 Item Value Threshold Converged? Maximum Force 0.000121 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.007446 0.001800 NO RMS Displacement 0.003115 0.001200 NO Predicted change in Energy=-3.163180D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.002195 -0.261052 0.033203 2 6 0 0.002378 -0.007245 1.095306 3 6 0 1.428118 0.007243 1.665223 4 1 0 2.163559 0.261053 0.898929 5 1 0 -0.642400 -0.712978 1.621826 6 1 0 -0.462840 0.978683 1.174069 7 1 0 1.532285 0.712978 2.491122 8 1 0 1.710856 -0.978682 2.042973 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092017 0.000000 3 C 2.186610 1.535496 0.000000 4 H 2.390097 2.186607 1.092016 0.000000 5 H 1.771390 1.091339 2.192634 3.056913 0.000000 6 H 1.746629 1.093017 2.181891 2.736543 1.759104 7 H 3.056915 2.192632 1.091339 1.771390 2.741948 8 H 2.736551 2.181894 1.093017 1.746631 2.405364 6 7 8 6 H 0.000000 7 H 2.405359 0.000000 8 H 3.051431 1.759102 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.0210306 19.8143378 19.7745066 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1265147301 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.73D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000161 -0.001073 0.000405 Rot= 1.000000 0.000090 0.000000 -0.000224 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8561823931 A.U. after 6 cycles NFock= 6 Conv=0.29D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000277575 -0.003214754 0.000769578 2 6 0.000265227 0.004893406 -0.000776158 3 6 0.000342942 -0.004893396 -0.000745270 4 1 -0.000329520 0.003214954 0.000748617 5 1 -0.000001033 0.000000716 -0.000000161 6 1 -0.000001601 -0.000000758 0.000001236 7 1 0.000001033 -0.000000871 0.000000559 8 1 0.000000526 0.000000703 0.000001600 ------------------------------------------------------------------- Cartesian Forces: Max 0.004893406 RMS 0.001722951 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002623044 RMS 0.000772376 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 58 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.15D-06 DEPred=-3.16D-06 R= 9.97D-01 TightC=F SS= 1.41D+00 RLast= 2.23D-02 DXNew= 5.0454D-01 6.6950D-02 Trust test= 9.97D-01 RLast= 2.23D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01235 0.05225 0.05324 0.05427 0.15971 Eigenvalues --- 0.16000 0.16000 0.16000 0.16013 0.16739 Eigenvalues --- 0.28240 0.34624 0.34636 0.34636 0.34636 Eigenvalues --- 0.34639 0.356731000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.23518136D-02 Quartic linear search produced a step of -0.00087. Iteration 1 RMS(Cart)= 0.00001607 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06361 -0.00000 -0.00000 -0.00000 -0.00000 2.06361 R2 2.90167 0.00000 0.00000 0.00000 0.00000 2.90167 R3 2.06233 0.00000 -0.00000 0.00000 0.00000 2.06233 R4 2.06550 0.00000 -0.00000 -0.00000 -0.00000 2.06550 R5 2.06361 -0.00000 -0.00000 -0.00000 -0.00000 2.06361 R6 2.06233 0.00000 -0.00000 0.00000 0.00000 2.06233 R7 2.06550 0.00000 -0.00000 -0.00000 -0.00000 2.06550 A1 1.94666 -0.00001 0.00000 0.00003 0.00003 1.94669 A2 1.89280 -0.00085 -0.00000 -0.00000 -0.00001 1.89279 A3 1.85246 0.00090 0.00000 -0.00000 -0.00000 1.85246 A4 1.95586 -0.00047 -0.00000 0.00000 -0.00000 1.95586 A5 1.93901 0.00047 0.00000 0.00000 0.00000 1.93901 A6 1.87243 0.00000 -0.00000 -0.00002 -0.00002 1.87241 A7 1.94666 -0.00001 0.00000 0.00003 0.00003 1.94668 A8 1.95585 -0.00047 -0.00000 0.00000 -0.00000 1.95585 A9 1.93901 0.00047 0.00000 0.00000 0.00000 1.93901 A10 1.89280 -0.00085 -0.00000 -0.00000 -0.00001 1.89279 A11 1.85246 0.00090 0.00000 -0.00000 -0.00000 1.85246 A12 1.87242 0.00000 -0.00000 -0.00002 -0.00002 1.87240 D1 0.49742 0.00262 -0.00000 0.00000 0.00000 0.49742 D2 2.62331 0.00118 -0.00000 0.00001 0.00001 2.62332 D3 -1.56554 0.00119 -0.00000 -0.00001 -0.00002 -1.56556 D4 2.62332 0.00118 -0.00000 0.00001 0.00001 2.62333 D5 -1.53397 -0.00026 -0.00001 0.00003 0.00002 -1.53395 D6 0.56036 -0.00025 -0.00001 0.00000 -0.00001 0.56035 D7 -1.56554 0.00119 -0.00000 -0.00001 -0.00002 -1.56555 D8 0.56036 -0.00025 -0.00001 0.00000 -0.00001 0.56035 D9 2.65469 -0.00024 -0.00001 -0.00003 -0.00003 2.65465 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000050 0.001800 YES RMS Displacement 0.000016 0.001200 YES Predicted change in Energy=-7.810280D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.092 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5355 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0913 -DE/DX = 0.0 ! ! R4 R(2,6) 1.093 -DE/DX = 0.0 ! ! R5 R(3,4) 1.092 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0913 -DE/DX = 0.0 ! ! R7 R(3,8) 1.093 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.5353 -DE/DX = 0.0 ! ! A2 A(1,2,5) 108.4492 -DE/DX = -0.0009 ! ! A3 A(1,2,6) 106.1381 -DE/DX = 0.0009 ! ! A4 A(3,2,5) 112.0624 -DE/DX = -0.0005 ! ! A5 A(3,2,6) 111.097 -DE/DX = 0.0005 ! ! A6 A(5,2,6) 107.2822 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.5351 -DE/DX = 0.0 ! ! A8 A(2,3,7) 112.0622 -DE/DX = -0.0005 ! ! A9 A(2,3,8) 111.0971 -DE/DX = 0.0005 ! ! A10 A(4,3,7) 108.4493 -DE/DX = -0.0009 ! ! A11 A(4,3,8) 106.1383 -DE/DX = 0.0009 ! ! A12 A(7,3,8) 107.282 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 28.4998 -DE/DX = 0.0026 ! ! D2 D(1,2,3,7) 150.3048 -DE/DX = 0.0012 ! ! D3 D(1,2,3,8) -89.6991 -DE/DX = 0.0012 ! ! D4 D(5,2,3,4) 150.305 -DE/DX = 0.0012 ! ! D5 D(5,2,3,7) -87.89 -DE/DX = -0.0003 ! ! D6 D(5,2,3,8) 32.1061 -DE/DX = -0.0003 ! ! D7 D(6,2,3,4) -89.6987 -DE/DX = 0.0012 ! ! D8 D(6,2,3,7) 32.1063 -DE/DX = -0.0003 ! ! D9 D(6,2,3,8) 152.1024 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00069057 RMS(Int)= 0.00126513 Iteration 2 RMS(Cart)= 0.00000154 RMS(Int)= 0.00126513 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126513 Iteration 1 RMS(Cart)= 0.00040613 RMS(Int)= 0.00074386 Iteration 2 RMS(Cart)= 0.00023888 RMS(Int)= 0.00082907 Iteration 3 RMS(Cart)= 0.00014050 RMS(Int)= 0.00094413 Iteration 4 RMS(Cart)= 0.00008263 RMS(Int)= 0.00102696 Iteration 5 RMS(Cart)= 0.00004860 RMS(Int)= 0.00107966 Iteration 6 RMS(Cart)= 0.00002858 RMS(Int)= 0.00111181 Iteration 7 RMS(Cart)= 0.00001681 RMS(Int)= 0.00113109 Iteration 8 RMS(Cart)= 0.00000989 RMS(Int)= 0.00114254 Iteration 9 RMS(Cart)= 0.00000581 RMS(Int)= 0.00114932 Iteration 10 RMS(Cart)= 0.00000342 RMS(Int)= 0.00115332 Iteration 11 RMS(Cart)= 0.00000201 RMS(Int)= 0.00115567 Iteration 12 RMS(Cart)= 0.00000118 RMS(Int)= 0.00115706 Iteration 13 RMS(Cart)= 0.00000070 RMS(Int)= 0.00115788 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.002792 -0.263581 0.033741 2 6 0 0.002509 -0.006084 1.094952 3 6 0 1.428268 0.006083 1.664876 4 1 0 2.163621 0.263583 0.899730 5 1 0 -0.641850 -0.711950 1.621807 6 1 0 -0.462901 0.979738 1.173914 7 1 0 1.531899 0.711951 2.490730 8 1 0 1.711007 -0.979737 2.042902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092018 0.000000 3 C 2.186608 1.535497 0.000000 4 H 2.391900 2.186604 1.092017 0.000000 5 H 1.769572 1.091339 2.191532 3.056751 0.000000 6 H 1.748581 1.093017 2.183017 2.736178 1.759102 7 H 3.056752 2.191530 1.091340 1.769572 2.740019 8 H 2.736186 2.183020 1.093017 1.748584 2.405195 6 7 8 6 H 0.000000 7 H 2.405190 0.000000 8 H 3.052958 1.759101 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.0195271 19.8114457 19.7773477 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1263870992 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.73D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000147 0.001080 -0.000368 Rot= 1.000000 -0.000090 -0.000000 0.000225 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8562347891 A.U. after 6 cycles NFock= 6 Conv=0.23D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000261385 -0.002900948 0.000695267 2 6 0.000250388 0.004210209 -0.000675424 3 6 0.000284300 -0.004210196 -0.000662071 4 1 -0.000290059 0.002901131 0.000683627 5 1 -0.000100870 0.000068053 0.000125269 6 1 0.000131122 -0.000022705 -0.000136933 7 1 -0.000013104 -0.000068205 0.000160247 8 1 -0.000000392 0.000022660 -0.000189982 ------------------------------------------------------------------- Cartesian Forces: Max 0.004210209 RMS 0.001507744 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002324592 RMS 0.000687661 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 59 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01235 0.05242 0.05325 0.05411 0.15975 Eigenvalues --- 0.16000 0.16000 0.16000 0.16013 0.16739 Eigenvalues --- 0.28240 0.34624 0.34636 0.34636 0.34636 Eigenvalues --- 0.34639 0.356731000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.26841456D-06 EMin= 1.23508957D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00310157 RMS(Int)= 0.00000769 Iteration 2 RMS(Cart)= 0.00000752 RMS(Int)= 0.00000173 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000173 Iteration 1 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06361 0.00001 0.00000 0.00003 0.00003 2.06364 R2 2.90167 -0.00003 0.00000 -0.00035 -0.00035 2.90132 R3 2.06233 0.00008 0.00000 0.00003 0.00003 2.06236 R4 2.06550 -0.00009 0.00000 0.00003 0.00003 2.06553 R5 2.06361 0.00001 0.00000 0.00003 0.00003 2.06364 R6 2.06233 0.00008 0.00000 0.00003 0.00003 2.06236 R7 2.06550 -0.00009 0.00000 0.00003 0.00003 2.06553 A1 1.94665 0.00000 0.00000 -0.00010 -0.00011 1.94655 A2 1.88995 -0.00075 0.00000 0.00293 0.00293 1.89288 A3 1.85544 0.00078 0.00000 -0.00285 -0.00285 1.85258 A4 1.95430 -0.00036 0.00000 0.00146 0.00146 1.95576 A5 1.94058 0.00033 0.00000 -0.00165 -0.00165 1.93893 A6 1.87242 0.00002 0.00000 0.00010 0.00010 1.87253 A7 1.94665 0.00000 0.00000 -0.00010 -0.00011 1.94654 A8 1.95430 -0.00036 0.00000 0.00146 0.00146 1.95576 A9 1.94058 0.00033 0.00000 -0.00165 -0.00165 1.93893 A10 1.88995 -0.00075 0.00000 0.00293 0.00293 1.89288 A11 1.85544 0.00078 0.00000 -0.00285 -0.00285 1.85259 A12 1.87242 0.00002 0.00000 0.00010 0.00010 1.87253 D1 0.50614 0.00232 0.00000 0.00000 0.00000 0.50614 D2 2.62725 0.00111 0.00000 0.00475 0.00475 2.63200 D3 -1.56159 0.00112 0.00000 0.00474 0.00474 -1.55685 D4 2.62725 0.00111 0.00000 0.00475 0.00475 2.63200 D5 -1.53483 -0.00011 0.00000 0.00950 0.00950 -1.52533 D6 0.55952 -0.00010 0.00000 0.00949 0.00949 0.56901 D7 -1.56158 0.00112 0.00000 0.00474 0.00474 -1.55685 D8 0.55952 -0.00010 0.00000 0.00949 0.00949 0.56901 D9 2.65387 -0.00009 0.00000 0.00948 0.00948 2.66335 Item Value Threshold Converged? Maximum Force 0.000121 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.007417 0.001800 NO RMS Displacement 0.003102 0.001200 NO Predicted change in Energy=-3.147138D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.002379 -0.265337 0.034299 2 6 0 0.002447 -0.007230 1.095379 3 6 0 1.428018 0.007229 1.665228 4 1 0 2.162937 0.265339 0.899850 5 1 0 -0.643422 -0.709841 1.624764 6 1 0 -0.461109 0.979804 1.170201 7 1 0 1.531000 0.709841 2.493955 8 1 0 1.712268 -0.979803 2.038977 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092032 0.000000 3 C 2.186381 1.535314 0.000000 4 H 2.391525 2.186377 1.092031 0.000000 5 H 1.771468 1.091355 2.192416 3.058125 0.000000 6 H 1.746735 1.093032 2.181686 2.732978 1.759194 7 H 3.058126 2.192414 1.091356 1.771468 2.738449 8 H 2.732986 2.181688 1.093032 1.746737 2.407016 6 7 8 6 H 0.000000 7 H 2.407011 0.000000 8 H 3.052605 1.759193 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.0126250 19.8189743 19.7785778 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1286279202 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.73D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000163 -0.001067 0.000409 Rot= 1.000000 0.000089 0.000000 -0.000223 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8562379266 A.U. after 6 cycles NFock= 6 Conv=0.29D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000282630 -0.003208585 0.000781939 2 6 0.000270284 0.004883730 -0.000788495 3 6 0.000347783 -0.004883721 -0.000757695 4 1 -0.000334378 0.003208769 0.000761051 5 1 -0.000001027 0.000000722 -0.000000163 6 1 -0.000001593 -0.000000758 0.000001224 7 1 0.000001037 -0.000000866 0.000000541 8 1 0.000000524 0.000000708 0.000001597 ------------------------------------------------------------------- Cartesian Forces: Max 0.004883730 RMS 0.001720767 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002620889 RMS 0.000771770 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 59 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.14D-06 DEPred=-3.15D-06 R= 9.97D-01 TightC=F SS= 1.41D+00 RLast= 2.22D-02 DXNew= 5.0454D-01 6.6648D-02 Trust test= 9.97D-01 RLast= 2.22D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01240 0.05226 0.05325 0.05428 0.15971 Eigenvalues --- 0.16000 0.16000 0.16000 0.16014 0.16739 Eigenvalues --- 0.28240 0.34624 0.34636 0.34636 0.34636 Eigenvalues --- 0.34639 0.356711000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.23976428D-02 Quartic linear search produced a step of -0.00084. Iteration 1 RMS(Cart)= 0.00001599 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06364 -0.00000 -0.00000 -0.00000 -0.00000 2.06364 R2 2.90132 0.00000 0.00000 0.00000 0.00000 2.90132 R3 2.06236 0.00000 -0.00000 0.00000 0.00000 2.06236 R4 2.06553 0.00000 -0.00000 -0.00000 -0.00000 2.06553 R5 2.06364 -0.00000 -0.00000 -0.00000 -0.00000 2.06364 R6 2.06236 0.00000 -0.00000 0.00000 0.00000 2.06236 R7 2.06553 0.00000 -0.00000 -0.00000 -0.00000 2.06553 A1 1.94655 -0.00001 0.00000 0.00003 0.00003 1.94657 A2 1.89288 -0.00085 -0.00000 -0.00000 -0.00001 1.89287 A3 1.85258 0.00090 0.00000 -0.00000 -0.00000 1.85258 A4 1.95576 -0.00047 -0.00000 0.00000 -0.00000 1.95576 A5 1.93893 0.00047 0.00000 0.00000 0.00000 1.93893 A6 1.87253 0.00000 -0.00000 -0.00002 -0.00002 1.87251 A7 1.94654 -0.00001 0.00000 0.00003 0.00003 1.94657 A8 1.95576 -0.00047 -0.00000 0.00000 -0.00000 1.95576 A9 1.93893 0.00047 0.00000 0.00000 0.00000 1.93894 A10 1.89288 -0.00085 -0.00000 -0.00000 -0.00001 1.89287 A11 1.85259 0.00090 0.00000 -0.00000 -0.00000 1.85259 A12 1.87253 0.00000 -0.00000 -0.00002 -0.00002 1.87250 D1 0.50614 0.00262 -0.00000 0.00000 0.00000 0.50614 D2 2.63200 0.00118 -0.00000 0.00001 0.00001 2.63201 D3 -1.55685 0.00119 -0.00000 -0.00001 -0.00002 -1.55687 D4 2.63200 0.00118 -0.00000 0.00001 0.00001 2.63201 D5 -1.52533 -0.00026 -0.00001 0.00003 0.00002 -1.52531 D6 0.56901 -0.00025 -0.00001 0.00000 -0.00001 0.56900 D7 -1.55685 0.00119 -0.00000 -0.00001 -0.00002 -1.55686 D8 0.56901 -0.00025 -0.00001 0.00000 -0.00001 0.56900 D9 2.66335 -0.00024 -0.00001 -0.00003 -0.00003 2.66331 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000050 0.001800 YES RMS Displacement 0.000016 0.001200 YES Predicted change in Energy=-7.810367D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.092 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5353 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0914 -DE/DX = 0.0 ! ! R4 R(2,6) 1.093 -DE/DX = 0.0 ! ! R5 R(3,4) 1.092 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0914 -DE/DX = 0.0 ! ! R7 R(3,8) 1.093 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.529 -DE/DX = 0.0 ! ! A2 A(1,2,5) 108.454 -DE/DX = -0.0009 ! ! A3 A(1,2,6) 106.1452 -DE/DX = 0.0009 ! ! A4 A(3,2,5) 112.0568 -DE/DX = -0.0005 ! ! A5 A(3,2,6) 111.0925 -DE/DX = 0.0005 ! ! A6 A(5,2,6) 107.2879 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.5287 -DE/DX = 0.0 ! ! A8 A(2,3,7) 112.0567 -DE/DX = -0.0005 ! ! A9 A(2,3,8) 111.0927 -DE/DX = 0.0005 ! ! A10 A(4,3,7) 108.454 -DE/DX = -0.0009 ! ! A11 A(4,3,8) 106.1455 -DE/DX = 0.0009 ! ! A12 A(7,3,8) 107.2878 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 28.9998 -DE/DX = 0.0026 ! ! D2 D(1,2,3,7) 150.8023 -DE/DX = 0.0012 ! ! D3 D(1,2,3,8) -89.201 -DE/DX = 0.0012 ! ! D4 D(5,2,3,4) 150.8026 -DE/DX = 0.0012 ! ! D5 D(5,2,3,7) -87.3949 -DE/DX = -0.0003 ! ! D6 D(5,2,3,8) 32.6017 -DE/DX = -0.0003 ! ! D7 D(6,2,3,4) -89.2007 -DE/DX = 0.0012 ! ! D8 D(6,2,3,7) 32.6018 -DE/DX = -0.0003 ! ! D9 D(6,2,3,8) 152.5985 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00069100 RMS(Int)= 0.00126517 Iteration 2 RMS(Cart)= 0.00000154 RMS(Int)= 0.00126517 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126517 Iteration 1 RMS(Cart)= 0.00040641 RMS(Int)= 0.00074391 Iteration 2 RMS(Cart)= 0.00023906 RMS(Int)= 0.00082914 Iteration 3 RMS(Cart)= 0.00014061 RMS(Int)= 0.00094420 Iteration 4 RMS(Cart)= 0.00008270 RMS(Int)= 0.00102706 Iteration 5 RMS(Cart)= 0.00004864 RMS(Int)= 0.00107976 Iteration 6 RMS(Cart)= 0.00002861 RMS(Int)= 0.00111192 Iteration 7 RMS(Cart)= 0.00001683 RMS(Int)= 0.00113121 Iteration 8 RMS(Cart)= 0.00000990 RMS(Int)= 0.00114267 Iteration 9 RMS(Cart)= 0.00000582 RMS(Int)= 0.00114945 Iteration 10 RMS(Cart)= 0.00000342 RMS(Int)= 0.00115345 Iteration 11 RMS(Cart)= 0.00000201 RMS(Int)= 0.00115581 Iteration 12 RMS(Cart)= 0.00000118 RMS(Int)= 0.00115719 Iteration 13 RMS(Cart)= 0.00000070 RMS(Int)= 0.00115801 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.002987 -0.267865 0.034845 2 6 0 0.002580 -0.006071 1.095019 3 6 0 1.428170 0.006070 1.664876 4 1 0 2.163001 0.267866 0.900664 5 1 0 -0.642865 -0.708814 1.624744 6 1 0 -0.461168 0.980857 1.170043 7 1 0 1.530610 0.708815 2.493557 8 1 0 1.712421 -0.980856 2.038903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092032 0.000000 3 C 2.186378 1.535315 0.000000 4 H 2.393356 2.186374 1.092031 0.000000 5 H 1.769650 1.091356 2.191314 3.057954 0.000000 6 H 1.748688 1.093032 2.182812 2.732614 1.759192 7 H 3.057955 2.191312 1.091356 1.769650 2.736513 8 H 2.732623 2.182814 1.093032 1.748690 2.406846 6 7 8 6 H 0.000000 7 H 2.406840 0.000000 8 H 3.054132 1.759191 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.0111236 19.8160331 19.7814648 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1284995806 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.73D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000150 0.001078 -0.000374 Rot= 1.000000 -0.000090 -0.000000 0.000225 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8562902784 A.U. after 6 cycles NFock= 6 Conv=0.23D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000266110 -0.002894787 0.000706168 2 6 0.000254862 0.004200885 -0.000686243 3 6 0.000288516 -0.004200871 -0.000672993 4 1 -0.000294149 0.002894954 0.000694775 5 1 -0.000100644 0.000068591 0.000124968 6 1 0.000131189 -0.000023543 -0.000136692 7 1 -0.000013053 -0.000068732 0.000159861 8 1 -0.000000611 0.000023504 -0.000189842 ------------------------------------------------------------------- Cartesian Forces: Max 0.004200885 RMS 0.001505545 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002322193 RMS 0.000686983 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 60 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01240 0.05243 0.05326 0.05412 0.15974 Eigenvalues --- 0.16000 0.16000 0.16000 0.16014 0.16738 Eigenvalues --- 0.28240 0.34624 0.34636 0.34636 0.34636 Eigenvalues --- 0.34639 0.356711000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.23663530D-06 EMin= 1.23966923D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00308844 RMS(Int)= 0.00000762 Iteration 2 RMS(Cart)= 0.00000746 RMS(Int)= 0.00000172 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000172 Iteration 1 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000072 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06364 0.00001 0.00000 0.00003 0.00003 2.06367 R2 2.90132 -0.00003 0.00000 -0.00034 -0.00034 2.90098 R3 2.06236 0.00008 0.00000 0.00003 0.00003 2.06239 R4 2.06553 -0.00009 0.00000 0.00003 0.00003 2.06556 R5 2.06364 0.00001 0.00000 0.00003 0.00003 2.06367 R6 2.06236 0.00008 0.00000 0.00003 0.00003 2.06239 R7 2.06553 -0.00009 0.00000 0.00003 0.00003 2.06556 A1 1.94654 0.00000 0.00000 -0.00010 -0.00011 1.94644 A2 1.89003 -0.00075 0.00000 0.00292 0.00292 1.89295 A3 1.85556 0.00078 0.00000 -0.00284 -0.00284 1.85272 A4 1.95420 -0.00036 0.00000 0.00146 0.00145 1.95566 A5 1.94050 0.00033 0.00000 -0.00164 -0.00164 1.93886 A6 1.87252 0.00002 0.00000 0.00010 0.00010 1.87263 A7 1.94654 0.00000 0.00000 -0.00010 -0.00011 1.94643 A8 1.95420 -0.00036 0.00000 0.00146 0.00145 1.95566 A9 1.94050 0.00033 0.00000 -0.00164 -0.00164 1.93886 A10 1.89003 -0.00075 0.00000 0.00292 0.00292 1.89295 A11 1.85557 0.00078 0.00000 -0.00284 -0.00284 1.85273 A12 1.87252 0.00002 0.00000 0.00010 0.00010 1.87263 D1 0.51487 0.00232 0.00000 0.00000 0.00000 0.51487 D2 2.63593 0.00111 0.00000 0.00473 0.00473 2.64066 D3 -1.55290 0.00112 0.00000 0.00472 0.00472 -1.54818 D4 2.63593 0.00111 0.00000 0.00473 0.00473 2.64066 D5 -1.52619 -0.00011 0.00000 0.00946 0.00946 -1.51673 D6 0.56817 -0.00010 0.00000 0.00945 0.00945 0.57761 D7 -1.55289 0.00112 0.00000 0.00472 0.00472 -1.54817 D8 0.56817 -0.00010 0.00000 0.00945 0.00945 0.57762 D9 2.66253 -0.00009 0.00000 0.00944 0.00943 2.67196 Item Value Threshold Converged? Maximum Force 0.000121 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.007388 0.001800 NO RMS Displacement 0.003089 0.001200 NO Predicted change in Energy=-3.131243D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.002573 -0.269611 0.035409 2 6 0 0.002517 -0.007211 1.095449 3 6 0 1.427919 0.007210 1.665232 4 1 0 2.162312 0.269613 0.900787 5 1 0 -0.644433 -0.706700 1.627675 6 1 0 -0.459382 0.980905 1.166345 7 1 0 1.529726 0.706701 2.496761 8 1 0 1.713675 -0.980904 2.034993 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092047 0.000000 3 C 2.186152 1.535133 0.000000 4 H 2.392983 2.186148 1.092046 0.000000 5 H 1.771537 1.091372 2.192196 3.059309 0.000000 6 H 1.746849 1.093046 2.181485 2.729421 1.759284 7 H 3.059310 2.192194 1.091372 1.771537 2.734955 8 H 2.729429 2.181487 1.093046 1.746852 2.408686 6 7 8 6 H 0.000000 7 H 2.408681 0.000000 8 H 3.053755 1.759283 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.0042419 19.8235770 19.7826484 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1307320121 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.73D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000165 -0.001061 0.000413 Rot= 1.000000 0.000089 0.000000 -0.000222 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8562934002 A.U. after 6 cycles NFock= 6 Conv=0.29D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000287497 -0.003200202 0.000793723 2 6 0.000275171 0.004870688 -0.000800245 3 6 0.000352342 -0.004870679 -0.000769577 4 1 -0.000338974 0.003200370 0.000772937 5 1 -0.000001020 0.000000729 -0.000000165 6 1 -0.000001584 -0.000000757 0.000001211 7 1 0.000001041 -0.000000861 0.000000524 8 1 0.000000521 0.000000712 0.000001593 ------------------------------------------------------------------- Cartesian Forces: Max 0.004870688 RMS 0.001717414 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002616970 RMS 0.000770645 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 60 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.12D-06 DEPred=-3.13D-06 R= 9.97D-01 TightC=F SS= 1.41D+00 RLast= 2.21D-02 DXNew= 5.0454D-01 6.6350D-02 Trust test= 9.97D-01 RLast= 2.21D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01244 0.05227 0.05326 0.05429 0.15971 Eigenvalues --- 0.16000 0.16000 0.16000 0.16014 0.16739 Eigenvalues --- 0.28240 0.34624 0.34636 0.34636 0.34636 Eigenvalues --- 0.34639 0.356701000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.24433382D-02 Quartic linear search produced a step of -0.00082. Iteration 1 RMS(Cart)= 0.00001591 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06367 -0.00000 -0.00000 -0.00000 -0.00000 2.06367 R2 2.90098 0.00000 0.00000 0.00000 0.00000 2.90098 R3 2.06239 0.00000 -0.00000 0.00000 0.00000 2.06239 R4 2.06556 0.00000 -0.00000 -0.00000 -0.00000 2.06556 R5 2.06367 -0.00000 -0.00000 -0.00000 -0.00000 2.06367 R6 2.06239 0.00000 -0.00000 0.00000 0.00000 2.06240 R7 2.06556 0.00000 -0.00000 -0.00000 -0.00000 2.06556 A1 1.94644 -0.00001 0.00000 0.00003 0.00003 1.94646 A2 1.89295 -0.00085 -0.00000 -0.00000 -0.00001 1.89294 A3 1.85272 0.00089 0.00000 -0.00000 -0.00000 1.85272 A4 1.95566 -0.00047 -0.00000 0.00000 -0.00000 1.95566 A5 1.93886 0.00047 0.00000 0.00000 0.00000 1.93886 A6 1.87263 0.00000 -0.00000 -0.00002 -0.00002 1.87261 A7 1.94643 -0.00001 0.00000 0.00003 0.00003 1.94646 A8 1.95566 -0.00047 -0.00000 0.00000 -0.00000 1.95565 A9 1.93886 0.00047 0.00000 0.00000 0.00000 1.93886 A10 1.89295 -0.00085 -0.00000 -0.00000 -0.00001 1.89294 A11 1.85273 0.00089 0.00000 -0.00000 -0.00000 1.85273 A12 1.87263 0.00000 -0.00000 -0.00002 -0.00002 1.87260 D1 0.51487 0.00262 -0.00000 0.00000 0.00000 0.51487 D2 2.64066 0.00118 -0.00000 0.00001 0.00001 2.64067 D3 -1.54818 0.00119 -0.00000 -0.00001 -0.00002 -1.54820 D4 2.64066 0.00118 -0.00000 0.00001 0.00001 2.64067 D5 -1.51673 -0.00026 -0.00001 0.00003 0.00002 -1.51671 D6 0.57761 -0.00025 -0.00001 0.00000 -0.00001 0.57761 D7 -1.54817 0.00119 -0.00000 -0.00001 -0.00002 -1.54819 D8 0.57762 -0.00025 -0.00001 0.00000 -0.00001 0.57761 D9 2.67196 -0.00024 -0.00001 -0.00003 -0.00003 2.67193 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000050 0.001800 YES RMS Displacement 0.000016 0.001200 YES Predicted change in Energy=-7.805361D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.092 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5351 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0914 -DE/DX = 0.0 ! ! R4 R(2,6) 1.093 -DE/DX = 0.0 ! ! R5 R(3,4) 1.092 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0914 -DE/DX = 0.0 ! ! R7 R(3,8) 1.093 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.5226 -DE/DX = 0.0 ! ! A2 A(1,2,5) 108.4579 -DE/DX = -0.0009 ! ! A3 A(1,2,6) 106.1532 -DE/DX = 0.0009 ! ! A4 A(3,2,5) 112.051 -DE/DX = -0.0005 ! ! A5 A(3,2,6) 111.0884 -DE/DX = 0.0005 ! ! A6 A(5,2,6) 107.2937 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.5223 -DE/DX = 0.0 ! ! A8 A(2,3,7) 112.0508 -DE/DX = -0.0005 ! ! A9 A(2,3,8) 111.0886 -DE/DX = 0.0005 ! ! A10 A(4,3,7) 108.458 -DE/DX = -0.0009 ! ! A11 A(4,3,8) 106.1535 -DE/DX = 0.0009 ! ! A12 A(7,3,8) 107.2936 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 29.4998 -DE/DX = 0.0026 ! ! D2 D(1,2,3,7) 151.2987 -DE/DX = 0.0012 ! ! D3 D(1,2,3,8) -88.7042 -DE/DX = 0.0012 ! ! D4 D(5,2,3,4) 151.2989 -DE/DX = 0.0012 ! ! D5 D(5,2,3,7) -86.9023 -DE/DX = -0.0003 ! ! D6 D(5,2,3,8) 33.0949 -DE/DX = -0.0002 ! ! D7 D(6,2,3,4) -88.7038 -DE/DX = 0.0012 ! ! D8 D(6,2,3,7) 33.095 -DE/DX = -0.0002 ! ! D9 D(6,2,3,8) 153.0922 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00069145 RMS(Int)= 0.00126520 Iteration 2 RMS(Cart)= 0.00000154 RMS(Int)= 0.00126520 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126520 Iteration 1 RMS(Cart)= 0.00040669 RMS(Int)= 0.00074397 Iteration 2 RMS(Cart)= 0.00023924 RMS(Int)= 0.00082920 Iteration 3 RMS(Cart)= 0.00014072 RMS(Int)= 0.00094428 Iteration 4 RMS(Cart)= 0.00008278 RMS(Int)= 0.00102715 Iteration 5 RMS(Cart)= 0.00004869 RMS(Int)= 0.00107987 Iteration 6 RMS(Cart)= 0.00002864 RMS(Int)= 0.00111204 Iteration 7 RMS(Cart)= 0.00001684 RMS(Int)= 0.00113133 Iteration 8 RMS(Cart)= 0.00000991 RMS(Int)= 0.00114279 Iteration 9 RMS(Cart)= 0.00000583 RMS(Int)= 0.00114957 Iteration 10 RMS(Cart)= 0.00000343 RMS(Int)= 0.00115358 Iteration 11 RMS(Cart)= 0.00000202 RMS(Int)= 0.00115594 Iteration 12 RMS(Cart)= 0.00000119 RMS(Int)= 0.00115733 Iteration 13 RMS(Cart)= 0.00000070 RMS(Int)= 0.00115814 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.003190 -0.272136 0.035965 2 6 0 0.002652 -0.006053 1.095084 3 6 0 1.428073 0.006052 1.664873 4 1 0 2.162376 0.272138 0.901616 5 1 0 -0.643870 -0.705675 1.627656 6 1 0 -0.459440 0.981957 1.166184 7 1 0 1.529331 0.705676 2.496359 8 1 0 1.713829 -0.981957 2.034916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092047 0.000000 3 C 2.186149 1.535133 0.000000 4 H 2.394841 2.186145 1.092046 0.000000 5 H 1.769719 1.091372 2.191094 3.059129 0.000000 6 H 1.748802 1.093046 2.182611 2.729059 1.759282 7 H 3.059130 2.191091 1.091372 1.769719 2.733013 8 H 2.729067 2.182613 1.093046 1.748805 2.408513 6 7 8 6 H 0.000000 7 H 2.408508 0.000000 8 H 3.055283 1.759281 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.0027436 19.8205870 19.7855812 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1306030649 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.73D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000152 0.001077 -0.000380 Rot= 1.000000 -0.000090 -0.000000 0.000225 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8563456703 A.U. after 6 cycles NFock= 6 Conv=0.23D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000270645 -0.002886420 0.000716486 2 6 0.000259151 0.004188201 -0.000696484 3 6 0.000292467 -0.004188188 -0.000683370 4 1 -0.000297973 0.002886571 0.000705368 5 1 -0.000100422 0.000069127 0.000124668 6 1 0.000131249 -0.000024376 -0.000136450 7 1 -0.000012999 -0.000069257 0.000159478 8 1 -0.000000827 0.000024341 -0.000189697 ------------------------------------------------------------------- Cartesian Forces: Max 0.004188201 RMS 0.001502182 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002318029 RMS 0.000685787 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 61 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01244 0.05244 0.05327 0.05413 0.15974 Eigenvalues --- 0.16000 0.16000 0.16000 0.16015 0.16738 Eigenvalues --- 0.28240 0.34624 0.34636 0.34636 0.34636 Eigenvalues --- 0.34639 0.356701000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.20518250D-06 EMin= 1.24423545D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00307544 RMS(Int)= 0.00000756 Iteration 2 RMS(Cart)= 0.00000740 RMS(Int)= 0.00000170 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000170 Iteration 1 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000072 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06367 0.00001 0.00000 0.00003 0.00003 2.06370 R2 2.90098 -0.00003 0.00000 -0.00034 -0.00034 2.90064 R3 2.06239 0.00008 0.00000 0.00003 0.00003 2.06243 R4 2.06556 -0.00009 0.00000 0.00003 0.00003 2.06558 R5 2.06367 0.00001 0.00000 0.00003 0.00003 2.06370 R6 2.06240 0.00008 0.00000 0.00003 0.00003 2.06243 R7 2.06556 -0.00009 0.00000 0.00003 0.00003 2.06558 A1 1.94643 0.00000 0.00000 -0.00010 -0.00011 1.94633 A2 1.89010 -0.00075 0.00000 0.00291 0.00290 1.89300 A3 1.85570 0.00078 0.00000 -0.00282 -0.00283 1.85288 A4 1.95410 -0.00036 0.00000 0.00145 0.00145 1.95555 A5 1.94043 0.00033 0.00000 -0.00163 -0.00164 1.93879 A6 1.87263 0.00002 0.00000 0.00010 0.00010 1.87273 A7 1.94643 0.00000 0.00000 -0.00010 -0.00011 1.94632 A8 1.95410 -0.00036 0.00000 0.00145 0.00145 1.95555 A9 1.94043 0.00033 0.00000 -0.00163 -0.00164 1.93879 A10 1.89010 -0.00075 0.00000 0.00291 0.00290 1.89300 A11 1.85571 0.00078 0.00000 -0.00282 -0.00283 1.85288 A12 1.87262 0.00002 0.00000 0.00010 0.00010 1.87273 D1 0.52359 0.00232 0.00000 0.00000 0.00000 0.52360 D2 2.64459 0.00110 0.00000 0.00471 0.00471 2.64930 D3 -1.54423 0.00111 0.00000 0.00470 0.00470 -1.53953 D4 2.64460 0.00110 0.00000 0.00471 0.00471 2.64931 D5 -1.51759 -0.00011 0.00000 0.00941 0.00942 -1.50817 D6 0.57678 -0.00010 0.00000 0.00940 0.00940 0.58618 D7 -1.54422 0.00111 0.00000 0.00470 0.00470 -1.53952 D8 0.57678 -0.00010 0.00000 0.00940 0.00940 0.58618 D9 2.67115 -0.00009 0.00000 0.00939 0.00939 2.68054 Item Value Threshold Converged? Maximum Force 0.000121 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.007359 0.001800 NO RMS Displacement 0.003076 0.001200 NO Predicted change in Energy=-3.115502D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.002775 -0.273873 0.036533 2 6 0 0.002586 -0.007187 1.095518 3 6 0 1.427822 0.007186 1.665233 4 1 0 2.161683 0.273875 0.901741 5 1 0 -0.645433 -0.703556 1.630561 6 1 0 -0.457659 0.981987 1.162502 7 1 0 1.528461 0.703557 2.499541 8 1 0 1.715077 -0.981987 2.031022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092062 0.000000 3 C 2.185924 1.534952 0.000000 4 H 2.394471 2.185920 1.092060 0.000000 5 H 1.771599 1.091389 2.191972 3.060466 0.000000 6 H 1.746972 1.093060 2.181288 2.725872 1.759374 7 H 3.060468 2.191970 1.091389 1.771599 2.731467 8 H 2.725881 2.181290 1.093060 1.746975 2.410374 6 7 8 6 H 0.000000 7 H 2.410368 0.000000 8 H 3.054882 1.759373 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.9958867 19.8281429 19.7867159 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1328256904 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.73D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000166 -0.001056 0.000417 Rot= 1.000000 0.000088 0.000000 -0.000220 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8563487764 A.U. after 6 cycles NFock= 6 Conv=0.29D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000292164 -0.003189631 0.000804906 2 6 0.000279879 0.004854320 -0.000811387 3 6 0.000356612 -0.004854312 -0.000780896 4 1 -0.000343300 0.003189784 0.000784251 5 1 -0.000001014 0.000000735 -0.000000166 6 1 -0.000001574 -0.000000754 0.000001197 7 1 0.000001045 -0.000000856 0.000000507 8 1 0.000000517 0.000000715 0.000001589 ------------------------------------------------------------------- Cartesian Forces: Max 0.004854320 RMS 0.001712905 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002611300 RMS 0.000769004 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 61 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.11D-06 DEPred=-3.12D-06 R= 9.97D-01 TightC=F SS= 1.41D+00 RLast= 2.20D-02 DXNew= 5.0454D-01 6.6054D-02 Trust test= 9.97D-01 RLast= 2.20D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01249 0.05228 0.05327 0.05430 0.15970 Eigenvalues --- 0.16000 0.16000 0.16000 0.16015 0.16738 Eigenvalues --- 0.28240 0.34624 0.34636 0.34636 0.34636 Eigenvalues --- 0.34639 0.356681000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.24888697D-02 Quartic linear search produced a step of -0.00079. Iteration 1 RMS(Cart)= 0.00001582 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06370 -0.00000 -0.00000 -0.00000 -0.00000 2.06370 R2 2.90064 0.00000 0.00000 0.00000 0.00000 2.90064 R3 2.06243 0.00000 -0.00000 0.00000 0.00000 2.06243 R4 2.06558 -0.00000 -0.00000 -0.00000 -0.00000 2.06558 R5 2.06370 -0.00000 -0.00000 -0.00000 -0.00000 2.06369 R6 2.06243 0.00000 -0.00000 0.00000 0.00000 2.06243 R7 2.06558 -0.00000 -0.00000 -0.00000 -0.00000 2.06558 A1 1.94633 -0.00001 0.00000 0.00003 0.00003 1.94635 A2 1.89300 -0.00085 -0.00000 -0.00000 -0.00001 1.89300 A3 1.85288 0.00089 0.00000 -0.00000 -0.00000 1.85287 A4 1.95555 -0.00046 -0.00000 0.00000 -0.00000 1.95555 A5 1.93879 0.00047 0.00000 0.00000 0.00000 1.93879 A6 1.87273 0.00000 -0.00000 -0.00002 -0.00002 1.87271 A7 1.94632 -0.00001 0.00000 0.00003 0.00003 1.94635 A8 1.95555 -0.00046 -0.00000 0.00000 -0.00000 1.95555 A9 1.93879 0.00047 0.00000 0.00000 0.00000 1.93880 A10 1.89300 -0.00085 -0.00000 -0.00000 -0.00001 1.89300 A11 1.85288 0.00089 0.00000 -0.00000 -0.00000 1.85288 A12 1.87273 0.00000 -0.00000 -0.00002 -0.00002 1.87271 D1 0.52360 0.00261 -0.00000 0.00000 0.00000 0.52360 D2 2.64930 0.00117 -0.00000 0.00001 0.00001 2.64931 D3 -1.53953 0.00119 -0.00000 -0.00001 -0.00002 -1.53954 D4 2.64931 0.00117 -0.00000 0.00001 0.00001 2.64932 D5 -1.50817 -0.00026 -0.00001 0.00003 0.00002 -1.50816 D6 0.58618 -0.00025 -0.00001 0.00000 -0.00001 0.58617 D7 -1.53952 0.00119 -0.00000 -0.00001 -0.00002 -1.53954 D8 0.58618 -0.00025 -0.00001 0.00000 -0.00001 0.58618 D9 2.68054 -0.00023 -0.00001 -0.00003 -0.00003 2.68050 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000050 0.001800 YES RMS Displacement 0.000016 0.001200 YES Predicted change in Energy=-7.795290D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0921 -DE/DX = 0.0 ! ! R2 R(2,3) 1.535 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0914 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0931 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0921 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0914 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0931 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.5162 -DE/DX = 0.0 ! ! A2 A(1,2,5) 108.4611 -DE/DX = -0.0008 ! ! A3 A(1,2,6) 106.1619 -DE/DX = 0.0009 ! ! A4 A(3,2,5) 112.0448 -DE/DX = -0.0005 ! ! A5 A(3,2,6) 111.0846 -DE/DX = 0.0005 ! ! A6 A(5,2,6) 107.2995 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.5159 -DE/DX = 0.0 ! ! A8 A(2,3,7) 112.0446 -DE/DX = -0.0005 ! ! A9 A(2,3,8) 111.0848 -DE/DX = 0.0005 ! ! A10 A(4,3,7) 108.4612 -DE/DX = -0.0008 ! ! A11 A(4,3,8) 106.1622 -DE/DX = 0.0009 ! ! A12 A(7,3,8) 107.2994 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 29.9998 -DE/DX = 0.0026 ! ! D2 D(1,2,3,7) 151.7938 -DE/DX = 0.0012 ! ! D3 D(1,2,3,8) -88.2085 -DE/DX = 0.0012 ! ! D4 D(5,2,3,4) 151.794 -DE/DX = 0.0012 ! ! D5 D(5,2,3,7) -86.412 -DE/DX = -0.0003 ! ! D6 D(5,2,3,8) 33.5857 -DE/DX = -0.0002 ! ! D7 D(6,2,3,4) -88.2082 -DE/DX = 0.0012 ! ! D8 D(6,2,3,7) 33.5858 -DE/DX = -0.0002 ! ! D9 D(6,2,3,8) 153.5835 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00069189 RMS(Int)= 0.00126523 Iteration 2 RMS(Cart)= 0.00000154 RMS(Int)= 0.00126523 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126523 Iteration 1 RMS(Cart)= 0.00040698 RMS(Int)= 0.00074403 Iteration 2 RMS(Cart)= 0.00023942 RMS(Int)= 0.00082926 Iteration 3 RMS(Cart)= 0.00014084 RMS(Int)= 0.00094436 Iteration 4 RMS(Cart)= 0.00008285 RMS(Int)= 0.00102724 Iteration 5 RMS(Cart)= 0.00004873 RMS(Int)= 0.00107997 Iteration 6 RMS(Cart)= 0.00002867 RMS(Int)= 0.00111215 Iteration 7 RMS(Cart)= 0.00001686 RMS(Int)= 0.00113145 Iteration 8 RMS(Cart)= 0.00000992 RMS(Int)= 0.00114292 Iteration 9 RMS(Cart)= 0.00000583 RMS(Int)= 0.00114970 Iteration 10 RMS(Cart)= 0.00000343 RMS(Int)= 0.00115371 Iteration 11 RMS(Cart)= 0.00000202 RMS(Int)= 0.00115607 Iteration 12 RMS(Cart)= 0.00000119 RMS(Int)= 0.00115746 Iteration 13 RMS(Cart)= 0.00000070 RMS(Int)= 0.00115828 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.003403 -0.276396 0.037099 2 6 0 0.002723 -0.006031 1.095146 3 6 0 1.427978 0.006030 1.664869 4 1 0 2.161749 0.276397 0.902584 5 1 0 -0.644864 -0.702532 1.630541 6 1 0 -0.457716 0.983039 1.162337 7 1 0 1.528062 0.702533 2.499134 8 1 0 1.715232 -0.983038 2.030941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092062 0.000000 3 C 2.185922 1.534953 0.000000 4 H 2.396357 2.185918 1.092061 0.000000 5 H 1.769780 1.091389 2.190870 3.060277 0.000000 6 H 1.748925 1.093059 2.182414 2.725511 1.759372 7 H 3.060279 2.190868 1.091390 1.769780 2.729518 8 H 2.725520 2.182416 1.093060 1.748927 2.410198 6 7 8 6 H 0.000000 7 H 2.410192 0.000000 8 H 3.056410 1.759371 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.9943926 19.8251043 19.7896945 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1326962351 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.73D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000155 0.001076 -0.000386 Rot= 1.000000 -0.000090 -0.000000 0.000225 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8564009279 A.U. after 6 cycles NFock= 6 Conv=0.23D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000274979 -0.002875872 0.000726198 2 6 0.000263246 0.004172200 -0.000706126 3 6 0.000296146 -0.004172187 -0.000693178 4 1 -0.000301526 0.002876009 0.000715386 5 1 -0.000100204 0.000069661 0.000124368 6 1 0.000131304 -0.000025204 -0.000136204 7 1 -0.000012945 -0.000069780 0.000159100 8 1 -0.000001042 0.000025173 -0.000189545 ------------------------------------------------------------------- Cartesian Forces: Max 0.004172200 RMS 0.001497664 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002312115 RMS 0.000684078 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 62 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01249 0.05245 0.05328 0.05414 0.15974 Eigenvalues --- 0.16000 0.16000 0.16000 0.16015 0.16738 Eigenvalues --- 0.28240 0.34624 0.34636 0.34636 0.34636 Eigenvalues --- 0.34639 0.356681000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.17407315D-06 EMin= 1.24878522D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00306258 RMS(Int)= 0.00000749 Iteration 2 RMS(Cart)= 0.00000734 RMS(Int)= 0.00000169 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000169 Iteration 1 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000072 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06370 0.00001 0.00000 0.00003 0.00003 2.06373 R2 2.90064 -0.00003 0.00000 -0.00034 -0.00034 2.90030 R3 2.06243 0.00008 0.00000 0.00003 0.00003 2.06246 R4 2.06558 -0.00009 0.00000 0.00002 0.00002 2.06561 R5 2.06370 0.00001 0.00000 0.00003 0.00003 2.06372 R6 2.06243 0.00008 0.00000 0.00003 0.00003 2.06246 R7 2.06558 -0.00009 0.00000 0.00002 0.00002 2.06561 A1 1.94632 0.00000 0.00000 -0.00010 -0.00011 1.94621 A2 1.89016 -0.00074 0.00000 0.00289 0.00289 1.89304 A3 1.85585 0.00078 0.00000 -0.00281 -0.00281 1.85304 A4 1.95399 -0.00036 0.00000 0.00144 0.00144 1.95544 A5 1.94036 0.00033 0.00000 -0.00163 -0.00163 1.93873 A6 1.87273 0.00002 0.00000 0.00010 0.00010 1.87283 A7 1.94632 0.00000 0.00000 -0.00010 -0.00011 1.94621 A8 1.95399 -0.00036 0.00000 0.00144 0.00144 1.95543 A9 1.94036 0.00033 0.00000 -0.00163 -0.00163 1.93873 A10 1.89016 -0.00074 0.00000 0.00289 0.00289 1.89305 A11 1.85586 0.00078 0.00000 -0.00281 -0.00281 1.85305 A12 1.87272 0.00002 0.00000 0.00010 0.00010 1.87283 D1 0.53232 0.00231 0.00000 0.00000 0.00000 0.53232 D2 2.65323 0.00110 0.00000 0.00469 0.00469 2.65792 D3 -1.53557 0.00111 0.00000 0.00468 0.00468 -1.53090 D4 2.65324 0.00110 0.00000 0.00469 0.00469 2.65793 D5 -1.50903 -0.00011 0.00000 0.00937 0.00937 -1.49966 D6 0.58534 -0.00010 0.00000 0.00936 0.00936 0.59471 D7 -1.53557 0.00111 0.00000 0.00468 0.00468 -1.53089 D8 0.58534 -0.00010 0.00000 0.00936 0.00936 0.59471 D9 2.67972 -0.00009 0.00000 0.00935 0.00935 2.68907 Item Value Threshold Converged? Maximum Force 0.000121 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.007331 0.001800 NO RMS Displacement 0.003063 0.001200 NO Predicted change in Energy=-3.099925D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.002987 -0.278124 0.037672 2 6 0 0.002656 -0.007159 1.095584 3 6 0 1.427726 0.007157 1.665233 4 1 0 2.161051 0.278125 0.902712 5 1 0 -0.646423 -0.700409 1.633421 6 1 0 -0.455942 0.983051 1.158670 7 1 0 1.527206 0.700410 2.502295 8 1 0 1.716474 -0.983051 2.027062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092077 0.000000 3 C 2.185698 1.534773 0.000000 4 H 2.395990 2.185694 1.092075 0.000000 5 H 1.771652 1.091407 2.191747 3.061597 0.000000 6 H 1.747102 1.093072 2.181096 2.722331 1.759464 7 H 3.061598 2.191744 1.091407 1.771652 2.727985 8 H 2.722340 2.181098 1.093073 1.747105 2.412078 6 7 8 6 H 0.000000 7 H 2.412072 0.000000 8 H 3.055986 1.759463 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.9875648 19.8326688 19.7907784 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1349076668 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.73D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000168 -0.001050 0.000421 Rot= 1.000000 0.000088 0.000000 -0.000219 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8564040185 A.U. after 6 cycles NFock= 6 Conv=0.30D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000296625 -0.003176901 0.000815468 2 6 0.000284398 0.004834669 -0.000821901 3 6 0.000360586 -0.004834662 -0.000791629 4 1 -0.000347349 0.003177039 0.000794973 5 1 -0.000001007 0.000000741 -0.000000168 6 1 -0.000001563 -0.000000752 0.000001183 7 1 0.000001047 -0.000000851 0.000000490 8 1 0.000000512 0.000000716 0.000001583 ------------------------------------------------------------------- Cartesian Forces: Max 0.004834669 RMS 0.001707251 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002603897 RMS 0.000766852 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 62 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.09D-06 DEPred=-3.10D-06 R= 9.97D-01 TightC=F SS= 1.41D+00 RLast= 2.19D-02 DXNew= 5.0454D-01 6.5761D-02 Trust test= 9.97D-01 RLast= 2.19D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01253 0.05230 0.05328 0.05431 0.15970 Eigenvalues --- 0.16000 0.16000 0.16000 0.16016 0.16738 Eigenvalues --- 0.28241 0.34624 0.34636 0.34636 0.34636 Eigenvalues --- 0.34639 0.356671000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.25342077D-02 Quartic linear search produced a step of -0.00076. Iteration 1 RMS(Cart)= 0.00001572 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06373 -0.00000 -0.00000 -0.00000 -0.00000 2.06373 R2 2.90030 0.00000 0.00000 0.00000 0.00000 2.90030 R3 2.06246 0.00000 -0.00000 0.00000 0.00000 2.06246 R4 2.06561 -0.00000 -0.00000 -0.00000 -0.00000 2.06561 R5 2.06372 -0.00000 -0.00000 -0.00000 -0.00000 2.06372 R6 2.06246 0.00000 -0.00000 0.00000 0.00000 2.06246 R7 2.06561 -0.00000 -0.00000 -0.00000 -0.00000 2.06561 A1 1.94621 -0.00001 0.00000 0.00003 0.00003 1.94624 A2 1.89304 -0.00085 -0.00000 -0.00000 -0.00001 1.89304 A3 1.85304 0.00089 0.00000 -0.00000 -0.00000 1.85304 A4 1.95544 -0.00046 -0.00000 0.00000 -0.00000 1.95544 A5 1.93873 0.00047 0.00000 0.00000 0.00000 1.93873 A6 1.87283 0.00000 -0.00000 -0.00002 -0.00002 1.87281 A7 1.94621 -0.00001 0.00000 0.00003 0.00003 1.94624 A8 1.95543 -0.00046 -0.00000 0.00000 -0.00000 1.95543 A9 1.93873 0.00047 0.00000 0.00000 0.00000 1.93874 A10 1.89305 -0.00085 -0.00000 -0.00000 -0.00001 1.89304 A11 1.85305 0.00089 0.00000 -0.00000 -0.00000 1.85304 A12 1.87283 0.00000 -0.00000 -0.00002 -0.00002 1.87281 D1 0.53232 0.00260 -0.00000 0.00000 0.00000 0.53232 D2 2.65792 0.00117 -0.00000 0.00001 0.00001 2.65793 D3 -1.53090 0.00118 -0.00000 -0.00001 -0.00002 -1.53091 D4 2.65793 0.00117 -0.00000 0.00001 0.00001 2.65794 D5 -1.49966 -0.00026 -0.00001 0.00003 0.00002 -1.49964 D6 0.59471 -0.00025 -0.00001 0.00000 -0.00001 0.59470 D7 -1.53089 0.00118 -0.00000 -0.00001 -0.00002 -1.53091 D8 0.59471 -0.00025 -0.00001 0.00000 -0.00001 0.59470 D9 2.68907 -0.00023 -0.00001 -0.00003 -0.00003 2.68904 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000049 0.001800 YES RMS Displacement 0.000016 0.001200 YES Predicted change in Energy=-7.780184D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0921 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5348 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0914 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0931 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0921 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0914 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0931 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.5099 -DE/DX = 0.0 ! ! A2 A(1,2,5) 108.4635 -DE/DX = -0.0008 ! ! A3 A(1,2,6) 106.1714 -DE/DX = 0.0009 ! ! A4 A(3,2,5) 112.0383 -DE/DX = -0.0005 ! ! A5 A(3,2,6) 111.0811 -DE/DX = 0.0005 ! ! A6 A(5,2,6) 107.3052 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.5096 -DE/DX = 0.0 ! ! A8 A(2,3,7) 112.0381 -DE/DX = -0.0005 ! ! A9 A(2,3,8) 111.0813 -DE/DX = 0.0005 ! ! A10 A(4,3,7) 108.4636 -DE/DX = -0.0008 ! ! A11 A(4,3,8) 106.1717 -DE/DX = 0.0009 ! ! A12 A(7,3,8) 107.3051 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 30.4998 -DE/DX = 0.0026 ! ! D2 D(1,2,3,7) 152.2877 -DE/DX = 0.0012 ! ! D3 D(1,2,3,8) -87.714 -DE/DX = 0.0012 ! ! D4 D(5,2,3,4) 152.2879 -DE/DX = 0.0012 ! ! D5 D(5,2,3,7) -85.9242 -DE/DX = -0.0003 ! ! D6 D(5,2,3,8) 34.0741 -DE/DX = -0.0002 ! ! D7 D(6,2,3,4) -87.7137 -DE/DX = 0.0012 ! ! D8 D(6,2,3,7) 34.0742 -DE/DX = -0.0002 ! ! D9 D(6,2,3,8) 154.0725 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00069235 RMS(Int)= 0.00126527 Iteration 2 RMS(Cart)= 0.00000154 RMS(Int)= 0.00126527 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126527 Iteration 1 RMS(Cart)= 0.00040727 RMS(Int)= 0.00074409 Iteration 2 RMS(Cart)= 0.00023960 RMS(Int)= 0.00082933 Iteration 3 RMS(Cart)= 0.00014095 RMS(Int)= 0.00094443 Iteration 4 RMS(Cart)= 0.00008292 RMS(Int)= 0.00102733 Iteration 5 RMS(Cart)= 0.00004878 RMS(Int)= 0.00108008 Iteration 6 RMS(Cart)= 0.00002869 RMS(Int)= 0.00111227 Iteration 7 RMS(Cart)= 0.00001688 RMS(Int)= 0.00113157 Iteration 8 RMS(Cart)= 0.00000993 RMS(Int)= 0.00114304 Iteration 9 RMS(Cart)= 0.00000584 RMS(Int)= 0.00114983 Iteration 10 RMS(Cart)= 0.00000344 RMS(Int)= 0.00115384 Iteration 11 RMS(Cart)= 0.00000202 RMS(Int)= 0.00115620 Iteration 12 RMS(Cart)= 0.00000119 RMS(Int)= 0.00115759 Iteration 13 RMS(Cart)= 0.00000070 RMS(Int)= 0.00115841 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.003625 -0.280644 0.038247 2 6 0 0.002796 -0.006004 1.095207 3 6 0 1.427884 0.006003 1.664864 4 1 0 2.161117 0.280645 0.903569 5 1 0 -0.645847 -0.699387 1.633400 6 1 0 -0.455997 0.984102 1.158502 7 1 0 1.526803 0.699387 2.501883 8 1 0 1.716630 -0.984102 2.026979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092077 0.000000 3 C 2.185696 1.534774 0.000000 4 H 2.397902 2.185691 1.092076 0.000000 5 H 1.769833 1.091407 2.190645 3.061399 0.000000 6 H 1.749055 1.093072 2.182222 2.721972 1.759462 7 H 3.061401 2.190642 1.091407 1.769833 2.726030 8 H 2.721981 2.182224 1.093072 1.749058 2.411900 6 7 8 6 H 0.000000 7 H 2.411894 0.000000 8 H 3.057513 1.759461 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.9860760 19.8295818 19.7938024 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1347778016 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.73D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000157 0.001075 -0.000392 Rot= 1.000000 -0.000090 -0.000000 0.000224 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8564560145 A.U. after 6 cycles NFock= 6 Conv=0.23D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000279103 -0.002863174 0.000735285 2 6 0.000267136 0.004152925 -0.000715148 3 6 0.000299545 -0.004152912 -0.000702396 4 1 -0.000304799 0.002863296 0.000724806 5 1 -0.000099989 0.000070194 0.000124070 6 1 0.000131353 -0.000026027 -0.000135956 7 1 -0.000012889 -0.000070302 0.000158725 8 1 -0.000001254 0.000026000 -0.000189387 ------------------------------------------------------------------- Cartesian Forces: Max 0.004152925 RMS 0.001492006 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002304469 RMS 0.000681862 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 63 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01253 0.05247 0.05329 0.05414 0.15974 Eigenvalues --- 0.16000 0.16000 0.16000 0.16016 0.16738 Eigenvalues --- 0.28241 0.34624 0.34636 0.34636 0.34636 Eigenvalues --- 0.34639 0.356671000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.14332338D-06 EMin= 1.25331558D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00304988 RMS(Int)= 0.00000743 Iteration 2 RMS(Cart)= 0.00000728 RMS(Int)= 0.00000168 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000168 Iteration 1 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000072 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06373 0.00001 0.00000 0.00003 0.00003 2.06375 R2 2.90030 -0.00003 0.00000 -0.00034 -0.00034 2.89996 R3 2.06246 0.00008 0.00000 0.00003 0.00003 2.06249 R4 2.06561 -0.00009 0.00000 0.00002 0.00002 2.06563 R5 2.06372 0.00001 0.00000 0.00003 0.00003 2.06375 R6 2.06246 0.00008 0.00000 0.00003 0.00003 2.06249 R7 2.06561 -0.00009 0.00000 0.00002 0.00002 2.06563 A1 1.94621 0.00000 0.00000 -0.00010 -0.00010 1.94611 A2 1.89020 -0.00074 0.00000 0.00288 0.00288 1.89307 A3 1.85602 0.00078 0.00000 -0.00280 -0.00280 1.85322 A4 1.95388 -0.00036 0.00000 0.00144 0.00144 1.95532 A5 1.94030 0.00033 0.00000 -0.00162 -0.00162 1.93868 A6 1.87283 0.00002 0.00000 0.00010 0.00010 1.87293 A7 1.94620 0.00000 0.00000 -0.00010 -0.00010 1.94610 A8 1.95388 -0.00036 0.00000 0.00144 0.00144 1.95532 A9 1.94030 0.00033 0.00000 -0.00162 -0.00162 1.93868 A10 1.89020 -0.00074 0.00000 0.00288 0.00288 1.89308 A11 1.85602 0.00078 0.00000 -0.00280 -0.00280 1.85322 A12 1.87283 0.00002 0.00000 0.00010 0.00010 1.87293 D1 0.54105 0.00230 0.00000 0.00000 0.00000 0.54105 D2 2.66185 0.00110 0.00000 0.00467 0.00467 2.66652 D3 -1.52694 0.00111 0.00000 0.00466 0.00466 -1.52229 D4 2.66186 0.00110 0.00000 0.00467 0.00467 2.66653 D5 -1.50052 -0.00011 0.00000 0.00933 0.00933 -1.49119 D6 0.59387 -0.00010 0.00000 0.00932 0.00932 0.60319 D7 -1.52694 0.00111 0.00000 0.00466 0.00466 -1.52228 D8 0.59387 -0.00010 0.00000 0.00932 0.00932 0.60319 D9 2.68826 -0.00009 0.00000 0.00931 0.00931 2.69757 Item Value Threshold Converged? Maximum Force 0.000121 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.007303 0.001800 NO RMS Displacement 0.003050 0.001200 NO Predicted change in Energy=-3.084520D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.003208 -0.282362 0.038826 2 6 0 0.002726 -0.007125 1.095648 3 6 0 1.427631 0.007124 1.665232 4 1 0 2.160416 0.282364 0.903700 5 1 0 -0.647402 -0.697259 1.636256 6 1 0 -0.454229 0.984097 1.154851 7 1 0 1.525961 0.697260 2.505024 8 1 0 1.717866 -0.984096 2.023114 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092091 0.000000 3 C 2.185474 1.534595 0.000000 4 H 2.397538 2.185469 1.092090 0.000000 5 H 1.771696 1.091425 2.191519 3.062701 0.000000 6 H 1.747241 1.093085 2.180908 2.718800 1.759553 7 H 3.062703 2.191516 1.091425 1.771697 2.724509 8 H 2.718809 2.180910 1.093085 1.747244 2.413799 6 7 8 6 H 0.000000 7 H 2.413792 0.000000 8 H 3.057067 1.759552 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.9792814 19.8371516 19.7948334 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1369766805 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.74D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000169 -0.001045 0.000425 Rot= 1.000000 0.000087 0.000000 -0.000218 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8564590899 A.U. after 6 cycles NFock= 6 Conv=0.30D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000300868 -0.003162040 0.000825390 2 6 0.000288719 0.004811781 -0.000831766 3 6 0.000364256 -0.004811774 -0.000801755 4 1 -0.000351113 0.003162163 0.000805082 5 1 -0.000001000 0.000000747 -0.000000170 6 1 -0.000001551 -0.000000748 0.000001169 7 1 0.000001049 -0.000000846 0.000000474 8 1 0.000000507 0.000000717 0.000001577 ------------------------------------------------------------------- Cartesian Forces: Max 0.004811781 RMS 0.001700467 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002594777 RMS 0.000764195 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 63 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.08D-06 DEPred=-3.08D-06 R= 9.97D-01 TightC=F SS= 1.41D+00 RLast= 2.18D-02 DXNew= 5.0454D-01 6.5472D-02 Trust test= 9.97D-01 RLast= 2.18D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01258 0.05231 0.05329 0.05431 0.15970 Eigenvalues --- 0.16000 0.16000 0.16000 0.16017 0.16738 Eigenvalues --- 0.28241 0.34624 0.34636 0.34636 0.34636 Eigenvalues --- 0.34639 0.356651000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.25793236D-02 Quartic linear search produced a step of -0.00073. Iteration 1 RMS(Cart)= 0.00001561 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06375 -0.00000 -0.00000 -0.00000 -0.00000 2.06375 R2 2.89996 0.00000 0.00000 0.00000 0.00000 2.89997 R3 2.06249 0.00000 -0.00000 0.00000 0.00000 2.06249 R4 2.06563 -0.00000 -0.00000 -0.00000 -0.00000 2.06563 R5 2.06375 -0.00000 -0.00000 -0.00000 -0.00000 2.06375 R6 2.06249 0.00000 -0.00000 0.00000 0.00000 2.06249 R7 2.06563 -0.00000 -0.00000 -0.00000 -0.00000 2.06563 A1 1.94611 -0.00001 0.00000 0.00003 0.00003 1.94613 A2 1.89307 -0.00085 -0.00000 -0.00000 -0.00001 1.89307 A3 1.85322 0.00089 0.00000 -0.00000 -0.00000 1.85322 A4 1.95532 -0.00046 -0.00000 0.00000 -0.00000 1.95532 A5 1.93868 0.00047 0.00000 0.00000 0.00000 1.93868 A6 1.87293 0.00000 -0.00000 -0.00002 -0.00002 1.87291 A7 1.94610 -0.00001 0.00000 0.00003 0.00003 1.94613 A8 1.95532 -0.00046 -0.00000 0.00000 -0.00000 1.95532 A9 1.93868 0.00047 0.00000 0.00000 0.00000 1.93868 A10 1.89308 -0.00085 -0.00000 -0.00000 -0.00001 1.89307 A11 1.85322 0.00089 0.00000 -0.00000 -0.00000 1.85322 A12 1.87293 0.00000 -0.00000 -0.00002 -0.00002 1.87291 D1 0.54105 0.00259 -0.00000 0.00000 0.00000 0.54105 D2 2.66652 0.00117 -0.00000 0.00001 0.00001 2.66653 D3 -1.52229 0.00118 -0.00000 -0.00001 -0.00002 -1.52230 D4 2.66653 0.00117 -0.00000 0.00001 0.00001 2.66654 D5 -1.49119 -0.00026 -0.00001 0.00003 0.00002 -1.49117 D6 0.60319 -0.00025 -0.00001 0.00000 -0.00001 0.60318 D7 -1.52228 0.00118 -0.00000 -0.00001 -0.00002 -1.52230 D8 0.60319 -0.00025 -0.00001 0.00000 -0.00001 0.60318 D9 2.69757 -0.00023 -0.00001 -0.00003 -0.00003 2.69753 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000049 0.001800 YES RMS Displacement 0.000016 0.001200 YES Predicted change in Energy=-7.760080D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0921 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5346 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0914 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0931 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0921 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0914 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0931 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.5036 -DE/DX = 0.0 ! ! A2 A(1,2,5) 108.4651 -DE/DX = -0.0008 ! ! A3 A(1,2,6) 106.1816 -DE/DX = 0.0009 ! ! A4 A(3,2,5) 112.0316 -DE/DX = -0.0005 ! ! A5 A(3,2,6) 111.0779 -DE/DX = 0.0005 ! ! A6 A(5,2,6) 107.311 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.5033 -DE/DX = 0.0 ! ! A8 A(2,3,7) 112.0314 -DE/DX = -0.0005 ! ! A9 A(2,3,8) 111.0781 -DE/DX = 0.0005 ! ! A10 A(4,3,7) 108.4652 -DE/DX = -0.0008 ! ! A11 A(4,3,8) 106.1819 -DE/DX = 0.0009 ! ! A12 A(7,3,8) 107.3109 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 30.9998 -DE/DX = 0.0026 ! ! D2 D(1,2,3,7) 152.7804 -DE/DX = 0.0012 ! ! D3 D(1,2,3,8) -87.2207 -DE/DX = 0.0012 ! ! D4 D(5,2,3,4) 152.7807 -DE/DX = 0.0012 ! ! D5 D(5,2,3,7) -85.4387 -DE/DX = -0.0003 ! ! D6 D(5,2,3,8) 34.5602 -DE/DX = -0.0002 ! ! D7 D(6,2,3,4) -87.2203 -DE/DX = 0.0012 ! ! D8 D(6,2,3,7) 34.5603 -DE/DX = -0.0002 ! ! D9 D(6,2,3,8) 154.5592 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00069281 RMS(Int)= 0.00126530 Iteration 2 RMS(Cart)= 0.00000154 RMS(Int)= 0.00126530 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126530 Iteration 1 RMS(Cart)= 0.00040756 RMS(Int)= 0.00074415 Iteration 2 RMS(Cart)= 0.00023979 RMS(Int)= 0.00082939 Iteration 3 RMS(Cart)= 0.00014107 RMS(Int)= 0.00094451 Iteration 4 RMS(Cart)= 0.00008299 RMS(Int)= 0.00102742 Iteration 5 RMS(Cart)= 0.00004882 RMS(Int)= 0.00108018 Iteration 6 RMS(Cart)= 0.00002872 RMS(Int)= 0.00111238 Iteration 7 RMS(Cart)= 0.00001690 RMS(Int)= 0.00113169 Iteration 8 RMS(Cart)= 0.00000994 RMS(Int)= 0.00114317 Iteration 9 RMS(Cart)= 0.00000585 RMS(Int)= 0.00114996 Iteration 10 RMS(Cart)= 0.00000344 RMS(Int)= 0.00115397 Iteration 11 RMS(Cart)= 0.00000202 RMS(Int)= 0.00115633 Iteration 12 RMS(Cart)= 0.00000119 RMS(Int)= 0.00115773 Iteration 13 RMS(Cart)= 0.00000070 RMS(Int)= 0.00115854 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.003856 -0.284880 0.039410 2 6 0 0.002868 -0.005972 1.095265 3 6 0 1.427792 0.005971 1.664856 4 1 0 2.160483 0.284881 0.904571 5 1 0 -0.646819 -0.696238 1.636235 6 1 0 -0.454283 0.985147 1.154680 7 1 0 1.525554 0.696239 2.504607 8 1 0 1.718023 -0.985146 2.023028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092092 0.000000 3 C 2.185471 1.534596 0.000000 4 H 2.399478 2.185466 1.092091 0.000000 5 H 1.769877 1.091425 2.190417 3.062495 0.000000 6 H 1.749193 1.093084 2.182034 2.718442 1.759551 7 H 3.062496 2.190414 1.091425 1.769877 2.722547 8 H 2.718452 2.182037 1.093085 1.749196 2.413619 6 7 8 6 H 0.000000 7 H 2.413612 0.000000 8 H 3.058594 1.759551 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.9777990 19.8340164 19.7979028 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1368465030 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.74D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000159 0.001074 -0.000398 Rot= 1.000000 -0.000090 -0.000000 0.000224 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8565108940 A.U. after 6 cycles NFock= 6 Conv=0.24D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000283008 -0.002848352 0.000743726 2 6 0.000270813 0.004130420 -0.000723530 3 6 0.000302657 -0.004130409 -0.000711002 4 1 -0.000307784 0.002848461 0.000733608 5 1 -0.000099777 0.000070724 0.000123773 6 1 0.000131395 -0.000026844 -0.000135705 7 1 -0.000012832 -0.000070822 0.000158354 8 1 -0.000001464 0.000026821 -0.000189223 ------------------------------------------------------------------- Cartesian Forces: Max 0.004130420 RMS 0.001485220 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002295107 RMS 0.000679142 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 64 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01258 0.05248 0.05329 0.05415 0.15974 Eigenvalues --- 0.16000 0.16000 0.16000 0.16017 0.16738 Eigenvalues --- 0.28241 0.34624 0.34636 0.34636 0.34636 Eigenvalues --- 0.34639 0.356651000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.11294856D-06 EMin= 1.25782368D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00303733 RMS(Int)= 0.00000737 Iteration 2 RMS(Cart)= 0.00000722 RMS(Int)= 0.00000166 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000166 Iteration 1 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000072 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06375 0.00001 0.00000 0.00003 0.00003 2.06378 R2 2.89997 -0.00003 0.00000 -0.00034 -0.00034 2.89963 R3 2.06249 0.00008 0.00000 0.00003 0.00003 2.06253 R4 2.06563 -0.00009 0.00000 0.00002 0.00002 2.06565 R5 2.06375 0.00001 0.00000 0.00003 0.00003 2.06378 R6 2.06249 0.00008 0.00000 0.00003 0.00003 2.06253 R7 2.06563 -0.00009 0.00000 0.00002 0.00002 2.06565 A1 1.94610 0.00000 0.00000 -0.00010 -0.00010 1.94600 A2 1.89022 -0.00074 0.00000 0.00287 0.00286 1.89309 A3 1.85620 0.00077 0.00000 -0.00279 -0.00279 1.85341 A4 1.95376 -0.00036 0.00000 0.00143 0.00143 1.95520 A5 1.94024 0.00033 0.00000 -0.00162 -0.00162 1.93863 A6 1.87293 0.00002 0.00000 0.00010 0.00010 1.87303 A7 1.94609 0.00000 0.00000 -0.00010 -0.00010 1.94599 A8 1.95376 -0.00036 0.00000 0.00143 0.00143 1.95519 A9 1.94025 0.00033 0.00000 -0.00162 -0.00162 1.93863 A10 1.89023 -0.00074 0.00000 0.00287 0.00286 1.89309 A11 1.85620 0.00077 0.00000 -0.00279 -0.00279 1.85341 A12 1.87293 0.00002 0.00000 0.00010 0.00010 1.87303 D1 0.54977 0.00230 0.00000 0.00000 0.00000 0.54978 D2 2.67045 0.00109 0.00000 0.00464 0.00465 2.67510 D3 -1.51833 0.00110 0.00000 0.00464 0.00464 -1.51370 D4 2.67046 0.00109 0.00000 0.00465 0.00465 2.67511 D5 -1.49205 -0.00011 0.00000 0.00929 0.00929 -1.48275 D6 0.60235 -0.00010 0.00000 0.00928 0.00928 0.61163 D7 -1.51833 0.00110 0.00000 0.00464 0.00464 -1.51369 D8 0.60235 -0.00010 0.00000 0.00928 0.00928 0.61163 D9 2.69675 -0.00009 0.00000 0.00927 0.00927 2.70602 Item Value Threshold Converged? Maximum Force 0.000121 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.007274 0.001800 NO RMS Displacement 0.003038 0.001200 NO Predicted change in Energy=-3.069294D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.003438 -0.286589 0.039994 2 6 0 0.002796 -0.007087 1.095710 3 6 0 1.427538 0.007086 1.665228 4 1 0 2.159778 0.286591 0.904705 5 1 0 -0.648370 -0.694106 1.639066 6 1 0 -0.452520 0.985124 1.151044 7 1 0 1.524726 0.694107 2.507727 8 1 0 1.719253 -0.985124 2.019178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092106 0.000000 3 C 2.185251 1.534418 0.000000 4 H 2.399117 2.185246 1.092105 0.000000 5 H 1.771733 1.091443 2.191289 3.063780 0.000000 6 H 1.747387 1.093096 2.180725 2.715277 1.759642 7 H 3.063781 2.191286 1.091443 1.771733 2.721039 8 H 2.715287 2.180727 1.093096 1.747390 2.415536 6 7 8 6 H 0.000000 7 H 2.415529 0.000000 8 H 3.058126 1.759641 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.9710419 19.8415884 19.7988789 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1390314994 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.74D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000171 -0.001039 0.000429 Rot= 1.000000 0.000087 0.000000 -0.000217 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8565139543 A.U. after 6 cycles NFock= 6 Conv=0.30D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000304885 -0.003145078 0.000834651 2 6 0.000292831 0.004785701 -0.000840964 3 6 0.000367616 -0.004785696 -0.000811254 4 1 -0.000354585 0.003145188 0.000814557 5 1 -0.000000993 0.000000752 -0.000000173 6 1 -0.000001537 -0.000000744 0.000001155 7 1 0.000001051 -0.000000841 0.000000459 8 1 0.000000502 0.000000717 0.000001569 ------------------------------------------------------------------- Cartesian Forces: Max 0.004785701 RMS 0.001692565 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002583960 RMS 0.000761037 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 64 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.06D-06 DEPred=-3.07D-06 R= 9.97D-01 TightC=F SS= 1.41D+00 RLast= 2.17D-02 DXNew= 5.0454D-01 6.5186D-02 Trust test= 9.97D-01 RLast= 2.17D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01262 0.05232 0.05330 0.05432 0.15970 Eigenvalues --- 0.16000 0.16000 0.16000 0.16017 0.16738 Eigenvalues --- 0.28241 0.34624 0.34636 0.34636 0.34636 Eigenvalues --- 0.34639 0.356641000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.26241886D-02 Quartic linear search produced a step of -0.00071. Iteration 1 RMS(Cart)= 0.00001549 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06378 -0.00000 -0.00000 -0.00000 -0.00000 2.06378 R2 2.89963 0.00000 0.00000 0.00000 0.00000 2.89963 R3 2.06253 0.00000 -0.00000 0.00000 0.00000 2.06253 R4 2.06565 -0.00000 -0.00000 -0.00000 -0.00000 2.06565 R5 2.06378 -0.00000 -0.00000 -0.00000 -0.00000 2.06378 R6 2.06253 0.00000 -0.00000 0.00000 0.00000 2.06253 R7 2.06565 -0.00000 -0.00000 -0.00000 -0.00000 2.06565 A1 1.94600 -0.00001 0.00000 0.00003 0.00003 1.94602 A2 1.89309 -0.00084 -0.00000 -0.00000 -0.00001 1.89308 A3 1.85341 0.00088 0.00000 -0.00000 -0.00000 1.85341 A4 1.95520 -0.00046 -0.00000 0.00000 -0.00000 1.95520 A5 1.93863 0.00046 0.00000 0.00000 0.00000 1.93863 A6 1.87303 0.00000 -0.00000 -0.00002 -0.00002 1.87301 A7 1.94599 -0.00001 0.00000 0.00003 0.00003 1.94602 A8 1.95519 -0.00046 -0.00000 0.00000 -0.00000 1.95519 A9 1.93863 0.00046 0.00000 0.00000 0.00000 1.93863 A10 1.89309 -0.00084 -0.00000 -0.00000 -0.00001 1.89308 A11 1.85341 0.00088 0.00000 -0.00000 -0.00000 1.85341 A12 1.87303 0.00000 -0.00000 -0.00002 -0.00002 1.87301 D1 0.54978 0.00258 -0.00000 0.00000 0.00000 0.54978 D2 2.67510 0.00116 -0.00000 0.00001 0.00001 2.67511 D3 -1.51370 0.00118 -0.00000 -0.00001 -0.00002 -1.51371 D4 2.67511 0.00116 -0.00000 0.00001 0.00001 2.67512 D5 -1.48275 -0.00026 -0.00001 0.00003 0.00002 -1.48273 D6 0.61163 -0.00025 -0.00001 0.00000 -0.00001 0.61163 D7 -1.51369 0.00118 -0.00000 -0.00001 -0.00002 -1.51371 D8 0.61163 -0.00025 -0.00001 0.00000 -0.00001 0.61163 D9 2.70602 -0.00023 -0.00001 -0.00003 -0.00003 2.70599 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000049 0.001800 YES RMS Displacement 0.000016 0.001200 YES Predicted change in Energy=-7.735009D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0921 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5344 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0914 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0931 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0921 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0914 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0931 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.4974 -DE/DX = 0.0 ! ! A2 A(1,2,5) 108.466 -DE/DX = -0.0008 ! ! A3 A(1,2,6) 106.1925 -DE/DX = 0.0009 ! ! A4 A(3,2,5) 112.0246 -DE/DX = -0.0005 ! ! A5 A(3,2,6) 111.0751 -DE/DX = 0.0005 ! ! A6 A(5,2,6) 107.3167 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.4971 -DE/DX = 0.0 ! ! A8 A(2,3,7) 112.0243 -DE/DX = -0.0005 ! ! A9 A(2,3,8) 111.0753 -DE/DX = 0.0005 ! ! A10 A(4,3,7) 108.4661 -DE/DX = -0.0008 ! ! A11 A(4,3,8) 106.1928 -DE/DX = 0.0009 ! ! A12 A(7,3,8) 107.3167 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 31.4998 -DE/DX = 0.0026 ! ! D2 D(1,2,3,7) 153.272 -DE/DX = 0.0012 ! ! D3 D(1,2,3,8) -86.7285 -DE/DX = 0.0012 ! ! D4 D(5,2,3,4) 153.2723 -DE/DX = 0.0012 ! ! D5 D(5,2,3,7) -84.9555 -DE/DX = -0.0003 ! ! D6 D(5,2,3,8) 35.044 -DE/DX = -0.0002 ! ! D7 D(6,2,3,4) -86.7281 -DE/DX = 0.0012 ! ! D8 D(6,2,3,7) 35.0441 -DE/DX = -0.0002 ! ! D9 D(6,2,3,8) 155.0435 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00069327 RMS(Int)= 0.00126534 Iteration 2 RMS(Cart)= 0.00000154 RMS(Int)= 0.00126533 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126533 Iteration 1 RMS(Cart)= 0.00040785 RMS(Int)= 0.00074421 Iteration 2 RMS(Cart)= 0.00023997 RMS(Int)= 0.00082945 Iteration 3 RMS(Cart)= 0.00014119 RMS(Int)= 0.00094459 Iteration 4 RMS(Cart)= 0.00008307 RMS(Int)= 0.00102752 Iteration 5 RMS(Cart)= 0.00004887 RMS(Int)= 0.00108028 Iteration 6 RMS(Cart)= 0.00002875 RMS(Int)= 0.00111249 Iteration 7 RMS(Cart)= 0.00001691 RMS(Int)= 0.00113181 Iteration 8 RMS(Cart)= 0.00000995 RMS(Int)= 0.00114329 Iteration 9 RMS(Cart)= 0.00000585 RMS(Int)= 0.00115009 Iteration 10 RMS(Cart)= 0.00000344 RMS(Int)= 0.00115410 Iteration 11 RMS(Cart)= 0.00000203 RMS(Int)= 0.00115646 Iteration 12 RMS(Cart)= 0.00000119 RMS(Int)= 0.00115786 Iteration 13 RMS(Cart)= 0.00000070 RMS(Int)= 0.00115868 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.004097 -0.289104 0.040588 2 6 0 0.002940 -0.005936 1.095321 3 6 0 1.427701 0.005934 1.664847 4 1 0 2.159846 0.289106 0.905589 5 1 0 -0.647781 -0.693086 1.639044 6 1 0 -0.452574 0.986173 1.150869 7 1 0 1.524314 0.693087 2.507305 8 1 0 1.719412 -0.986173 2.019089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092107 0.000000 3 C 2.185248 1.534419 0.000000 4 H 2.401083 2.185243 1.092105 0.000000 5 H 1.769913 1.091443 2.190187 3.063564 0.000000 6 H 1.749339 1.093096 2.181851 2.714922 1.759640 7 H 3.063565 2.190184 1.091443 1.769913 2.719071 8 H 2.714931 2.181854 1.093096 1.749342 2.415354 6 7 8 6 H 0.000000 7 H 2.415347 0.000000 8 H 3.059653 1.759640 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.9695669 19.8384053 19.8019935 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1389011059 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.74D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000162 0.001072 -0.000404 Rot= 1.000000 -0.000090 -0.000000 0.000224 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8565655306 A.U. after 6 cycles NFock= 6 Conv=0.24D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000286686 -0.002831439 0.000751501 2 6 0.000274267 0.004104734 -0.000731254 3 6 0.000305477 -0.004104723 -0.000718978 4 1 -0.000310476 0.002831537 0.000741773 5 1 -0.000099568 0.000071252 0.000123477 6 1 0.000131432 -0.000027656 -0.000135452 7 1 -0.000012774 -0.000071340 0.000157987 8 1 -0.000001671 0.000027636 -0.000189054 ------------------------------------------------------------------- Cartesian Forces: Max 0.004104734 RMS 0.001477319 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002284048 RMS 0.000675924 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 65 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01262 0.05250 0.05330 0.05416 0.15974 Eigenvalues --- 0.16000 0.16000 0.16000 0.16018 0.16738 Eigenvalues --- 0.28241 0.34624 0.34636 0.34636 0.34636 Eigenvalues --- 0.34639 0.356641000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.08296370D-06 EMin= 1.26230664D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00302494 RMS(Int)= 0.00000731 Iteration 2 RMS(Cart)= 0.00000716 RMS(Int)= 0.00000165 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000165 Iteration 1 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000072 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06378 0.00001 0.00000 0.00003 0.00003 2.06381 R2 2.89963 -0.00003 0.00000 -0.00033 -0.00033 2.89930 R3 2.06253 0.00008 0.00000 0.00004 0.00004 2.06256 R4 2.06565 -0.00009 0.00000 0.00002 0.00002 2.06567 R5 2.06378 0.00001 0.00000 0.00003 0.00003 2.06381 R6 2.06253 0.00008 0.00000 0.00003 0.00003 2.06256 R7 2.06565 -0.00009 0.00000 0.00002 0.00002 2.06567 A1 1.94599 0.00001 0.00000 -0.00010 -0.00010 1.94589 A2 1.89024 -0.00074 0.00000 0.00285 0.00285 1.89309 A3 1.85639 0.00077 0.00000 -0.00277 -0.00278 1.85361 A4 1.95364 -0.00035 0.00000 0.00143 0.00143 1.95507 A5 1.94020 0.00033 0.00000 -0.00161 -0.00161 1.93858 A6 1.87303 0.00002 0.00000 0.00010 0.00010 1.87313 A7 1.94599 0.00001 0.00000 -0.00010 -0.00010 1.94588 A8 1.95364 -0.00035 0.00000 0.00143 0.00143 1.95506 A9 1.94020 0.00033 0.00000 -0.00161 -0.00161 1.93859 A10 1.89024 -0.00074 0.00000 0.00286 0.00285 1.89309 A11 1.85639 0.00077 0.00000 -0.00277 -0.00278 1.85362 A12 1.87303 0.00002 0.00000 0.00010 0.00010 1.87313 D1 0.55850 0.00228 0.00000 0.00000 0.00000 0.55850 D2 2.67903 0.00109 0.00000 0.00462 0.00463 2.68366 D3 -1.50974 0.00110 0.00000 0.00462 0.00462 -1.50513 D4 2.67904 0.00109 0.00000 0.00462 0.00463 2.68367 D5 -1.48361 -0.00011 0.00000 0.00925 0.00925 -1.47436 D6 0.61080 -0.00010 0.00000 0.00924 0.00924 0.62004 D7 -1.50974 0.00110 0.00000 0.00462 0.00462 -1.50512 D8 0.61080 -0.00010 0.00000 0.00924 0.00924 0.62004 D9 2.70521 -0.00009 0.00000 0.00923 0.00923 2.71443 Item Value Threshold Converged? Maximum Force 0.000121 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.007246 0.001800 NO RMS Displacement 0.003025 0.001200 NO Predicted change in Energy=-3.054255D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.003678 -0.290805 0.041176 2 6 0 0.002866 -0.007045 1.095769 3 6 0 1.427446 0.007044 1.665222 4 1 0 2.159137 0.290806 0.905727 5 1 0 -0.649328 -0.690950 1.641850 6 1 0 -0.450816 0.986134 1.147248 7 1 0 1.523500 0.690951 2.510404 8 1 0 1.720635 -0.986133 2.015254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092121 0.000000 3 C 2.185030 1.534243 0.000000 4 H 2.400726 2.185025 1.092120 0.000000 5 H 1.771761 1.091461 2.191057 3.064832 0.000000 6 H 1.747541 1.093107 2.180547 2.711764 1.759730 7 H 3.064833 2.191054 1.091462 1.771762 2.717576 8 H 2.711774 2.180549 1.093107 1.747543 2.417289 6 7 8 6 H 0.000000 7 H 2.417282 0.000000 8 H 3.059162 1.759730 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.9628512 19.8459762 19.8029128 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1410709196 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.74D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000172 -0.001034 0.000432 Rot= 1.000000 0.000086 0.000000 -0.000216 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8565685759 A.U. after 6 cycles NFock= 6 Conv=0.30D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000308668 -0.003126048 0.000843233 2 6 0.000296727 0.004756480 -0.000849477 3 6 0.000370661 -0.004756476 -0.000820106 4 1 -0.000357758 0.003126146 0.000823380 5 1 -0.000000985 0.000000757 -0.000000175 6 1 -0.000001523 -0.000000739 0.000001140 7 1 0.000001051 -0.000000837 0.000000445 8 1 0.000000496 0.000000716 0.000001561 ------------------------------------------------------------------- Cartesian Forces: Max 0.004756480 RMS 0.001683561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002571464 RMS 0.000757385 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 65 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.05D-06 DEPred=-3.05D-06 R= 9.97D-01 TightC=F SS= 1.41D+00 RLast= 2.16D-02 DXNew= 5.0454D-01 6.4903D-02 Trust test= 9.97D-01 RLast= 2.16D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01267 0.05234 0.05331 0.05432 0.15970 Eigenvalues --- 0.16000 0.16000 0.16000 0.16018 0.16738 Eigenvalues --- 0.28242 0.34624 0.34636 0.34636 0.34636 Eigenvalues --- 0.34639 0.356621000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.26687736D-02 Quartic linear search produced a step of -0.00068. Iteration 1 RMS(Cart)= 0.00001536 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06381 -0.00000 -0.00000 -0.00000 -0.00000 2.06381 R2 2.89930 0.00000 0.00000 0.00000 0.00000 2.89930 R3 2.06256 -0.00000 -0.00000 0.00000 0.00000 2.06256 R4 2.06567 -0.00000 -0.00000 -0.00000 -0.00000 2.06567 R5 2.06381 -0.00000 -0.00000 -0.00000 -0.00000 2.06381 R6 2.06256 -0.00000 -0.00000 0.00000 0.00000 2.06256 R7 2.06567 -0.00000 -0.00000 -0.00000 -0.00000 2.06567 A1 1.94589 -0.00001 0.00000 0.00003 0.00003 1.94591 A2 1.89309 -0.00084 -0.00000 -0.00000 -0.00001 1.89308 A3 1.85361 0.00088 0.00000 -0.00000 -0.00000 1.85361 A4 1.95507 -0.00046 -0.00000 0.00000 -0.00000 1.95507 A5 1.93858 0.00046 0.00000 0.00000 0.00000 1.93859 A6 1.87313 0.00000 -0.00000 -0.00002 -0.00002 1.87311 A7 1.94588 -0.00001 0.00000 0.00003 0.00003 1.94591 A8 1.95506 -0.00046 -0.00000 0.00000 -0.00000 1.95506 A9 1.93859 0.00046 0.00000 0.00000 0.00000 1.93859 A10 1.89309 -0.00084 -0.00000 -0.00000 -0.00001 1.89309 A11 1.85362 0.00088 0.00000 -0.00000 -0.00000 1.85362 A12 1.87313 0.00000 -0.00000 -0.00002 -0.00002 1.87311 D1 0.55850 0.00257 -0.00000 0.00000 0.00000 0.55850 D2 2.68366 0.00116 -0.00000 0.00001 0.00001 2.68367 D3 -1.50513 0.00117 -0.00000 -0.00001 -0.00002 -1.50514 D4 2.68367 0.00116 -0.00000 0.00001 0.00001 2.68368 D5 -1.47436 -0.00026 -0.00001 0.00003 0.00002 -1.47434 D6 0.62004 -0.00025 -0.00001 0.00000 -0.00001 0.62003 D7 -1.50512 0.00117 -0.00000 -0.00001 -0.00002 -1.50514 D8 0.62004 -0.00025 -0.00001 0.00000 -0.00001 0.62003 D9 2.71443 -0.00023 -0.00001 -0.00002 -0.00003 2.71440 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000048 0.001800 YES RMS Displacement 0.000015 0.001200 YES Predicted change in Energy=-7.705011D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0921 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5342 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0915 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0931 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0921 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0915 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0931 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.4912 -DE/DX = 0.0 ! ! A2 A(1,2,5) 108.4661 -DE/DX = -0.0008 ! ! A3 A(1,2,6) 106.2041 -DE/DX = 0.0009 ! ! A4 A(3,2,5) 112.0172 -DE/DX = -0.0005 ! ! A5 A(3,2,6) 111.0726 -DE/DX = 0.0005 ! ! A6 A(5,2,6) 107.3225 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.4909 -DE/DX = 0.0 ! ! A8 A(2,3,7) 112.017 -DE/DX = -0.0005 ! ! A9 A(2,3,8) 111.0728 -DE/DX = 0.0005 ! ! A10 A(4,3,7) 108.4662 -DE/DX = -0.0008 ! ! A11 A(4,3,8) 106.2045 -DE/DX = 0.0009 ! ! A12 A(7,3,8) 107.3224 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 31.9998 -DE/DX = 0.0026 ! ! D2 D(1,2,3,7) 153.7625 -DE/DX = 0.0012 ! ! D3 D(1,2,3,8) -86.2374 -DE/DX = 0.0012 ! ! D4 D(5,2,3,4) 153.7627 -DE/DX = 0.0012 ! ! D5 D(5,2,3,7) -84.4746 -DE/DX = -0.0003 ! ! D6 D(5,2,3,8) 35.5254 -DE/DX = -0.0002 ! ! D7 D(6,2,3,4) -86.2371 -DE/DX = 0.0012 ! ! D8 D(6,2,3,7) 35.5255 -DE/DX = -0.0002 ! ! D9 D(6,2,3,8) 155.5256 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00069374 RMS(Int)= 0.00126537 Iteration 2 RMS(Cart)= 0.00000154 RMS(Int)= 0.00126537 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126537 Iteration 1 RMS(Cart)= 0.00040815 RMS(Int)= 0.00074426 Iteration 2 RMS(Cart)= 0.00024016 RMS(Int)= 0.00082951 Iteration 3 RMS(Cart)= 0.00014131 RMS(Int)= 0.00094466 Iteration 4 RMS(Cart)= 0.00008314 RMS(Int)= 0.00102761 Iteration 5 RMS(Cart)= 0.00004892 RMS(Int)= 0.00108039 Iteration 6 RMS(Cart)= 0.00002878 RMS(Int)= 0.00111261 Iteration 7 RMS(Cart)= 0.00001693 RMS(Int)= 0.00113193 Iteration 8 RMS(Cart)= 0.00000996 RMS(Int)= 0.00114342 Iteration 9 RMS(Cart)= 0.00000586 RMS(Int)= 0.00115022 Iteration 10 RMS(Cart)= 0.00000345 RMS(Int)= 0.00115423 Iteration 11 RMS(Cart)= 0.00000203 RMS(Int)= 0.00115660 Iteration 12 RMS(Cart)= 0.00000119 RMS(Int)= 0.00115799 Iteration 13 RMS(Cart)= 0.00000070 RMS(Int)= 0.00115881 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.004347 -0.293317 0.041779 2 6 0 0.003013 -0.005895 1.095375 3 6 0 1.427611 0.005893 1.664836 4 1 0 2.159206 0.293319 0.906625 5 1 0 -0.648732 -0.689931 1.641828 6 1 0 -0.450869 0.987182 1.147070 7 1 0 1.523084 0.689932 2.509977 8 1 0 1.720796 -0.987181 2.015161 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092122 0.000000 3 C 2.185027 1.534244 0.000000 4 H 2.402719 2.185022 1.092120 0.000000 5 H 1.769941 1.091462 2.189955 3.064607 0.000000 6 H 1.749493 1.093106 2.181673 2.711411 1.759728 7 H 3.064608 2.189952 1.091462 1.769941 2.715602 8 H 2.711421 2.181675 1.093107 1.749496 2.417105 6 7 8 6 H 0.000000 7 H 2.417098 0.000000 8 H 3.060689 1.759728 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.9613847 19.8427454 19.8060724 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1409404055 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.74D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000164 0.001071 -0.000410 Rot= 1.000000 -0.000089 -0.000000 0.000224 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8566198888 A.U. after 6 cycles NFock= 6 Conv=0.24D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000290127 -0.002812467 0.000758594 2 6 0.000277489 0.004075914 -0.000738300 3 6 0.000307997 -0.004075905 -0.000726303 4 1 -0.000312868 0.002812553 0.000749280 5 1 -0.000099362 0.000071779 0.000123181 6 1 0.000131462 -0.000028463 -0.000135197 7 1 -0.000012716 -0.000071857 0.000157624 8 1 -0.000001875 0.000028446 -0.000188880 ------------------------------------------------------------------- Cartesian Forces: Max 0.004075914 RMS 0.001468320 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002271312 RMS 0.000672215 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 66 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01267 0.05251 0.05331 0.05416 0.15974 Eigenvalues --- 0.16000 0.16000 0.16000 0.16019 0.16738 Eigenvalues --- 0.28242 0.34624 0.34636 0.34636 0.34636 Eigenvalues --- 0.34639 0.356621000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.05338329D-06 EMin= 1.26676153D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00301272 RMS(Int)= 0.00000725 Iteration 2 RMS(Cart)= 0.00000710 RMS(Int)= 0.00000164 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000164 Iteration 1 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000072 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06381 0.00001 0.00000 0.00003 0.00003 2.06384 R2 2.89930 -0.00003 0.00000 -0.00033 -0.00033 2.89897 R3 2.06256 0.00008 0.00000 0.00004 0.00004 2.06260 R4 2.06567 -0.00009 0.00000 0.00002 0.00002 2.06569 R5 2.06381 0.00001 0.00000 0.00003 0.00003 2.06384 R6 2.06256 0.00008 0.00000 0.00004 0.00004 2.06260 R7 2.06567 -0.00009 0.00000 0.00002 0.00002 2.06569 A1 1.94588 0.00001 0.00000 -0.00010 -0.00010 1.94578 A2 1.89024 -0.00073 0.00000 0.00284 0.00284 1.89308 A3 1.85659 0.00077 0.00000 -0.00276 -0.00276 1.85383 A4 1.95351 -0.00035 0.00000 0.00142 0.00142 1.95494 A5 1.94015 0.00032 0.00000 -0.00161 -0.00161 1.93854 A6 1.87313 0.00002 0.00000 0.00010 0.00010 1.87323 A7 1.94588 0.00001 0.00000 -0.00010 -0.00010 1.94578 A8 1.95351 -0.00035 0.00000 0.00142 0.00142 1.95493 A9 1.94016 0.00032 0.00000 -0.00161 -0.00161 1.93855 A10 1.89024 -0.00073 0.00000 0.00284 0.00284 1.89308 A11 1.85660 0.00077 0.00000 -0.00276 -0.00276 1.85383 A12 1.87313 0.00002 0.00000 0.00010 0.00010 1.87323 D1 0.56723 0.00227 0.00000 0.00000 0.00000 0.56723 D2 2.68759 0.00108 0.00000 0.00460 0.00461 2.69220 D3 -1.50117 0.00109 0.00000 0.00460 0.00460 -1.49658 D4 2.68760 0.00108 0.00000 0.00460 0.00461 2.69221 D5 -1.47522 -0.00011 0.00000 0.00921 0.00921 -1.46601 D6 0.61920 -0.00010 0.00000 0.00920 0.00920 0.62840 D7 -1.50117 0.00109 0.00000 0.00460 0.00460 -1.49657 D8 0.61920 -0.00010 0.00000 0.00920 0.00920 0.62840 D9 2.71362 -0.00009 0.00000 0.00919 0.00919 2.72281 Item Value Threshold Converged? Maximum Force 0.000121 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.007219 0.001800 NO RMS Displacement 0.003013 0.001200 NO Predicted change in Energy=-3.039411D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.003928 -0.295008 0.042373 2 6 0 0.002937 -0.006998 1.095826 3 6 0 1.427356 0.006997 1.665215 4 1 0 2.158493 0.295010 0.906766 5 1 0 -0.650276 -0.687792 1.644610 6 1 0 -0.449117 0.987125 1.143463 7 1 0 1.522284 0.687793 2.513057 8 1 0 1.722013 -0.987125 2.011341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092136 0.000000 3 C 2.184811 1.534069 0.000000 4 H 2.402366 2.184805 1.092135 0.000000 5 H 1.771781 1.091480 2.190824 3.065859 0.000000 6 H 1.747701 1.093117 2.180373 2.708262 1.759818 7 H 3.065860 2.190820 1.091480 1.771782 2.714120 8 H 2.708272 2.180376 1.093117 1.747704 2.419059 6 7 8 6 H 0.000000 7 H 2.419051 0.000000 8 H 3.060177 1.759818 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.9547145 19.8503123 19.8069329 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1430937658 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.74D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000174 -0.001028 0.000436 Rot= 1.000000 0.000086 -0.000000 -0.000215 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8566229194 A.U. after 6 cycles NFock= 6 Conv=0.30D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000312208 -0.003104982 0.000851118 2 6 0.000300396 0.004724168 -0.000857287 3 6 0.000373386 -0.004724164 -0.000828293 4 1 -0.000360628 0.003105068 0.000831532 5 1 -0.000000977 0.000000762 -0.000000178 6 1 -0.000001509 -0.000000734 0.000001125 7 1 0.000001050 -0.000000832 0.000000431 8 1 0.000000489 0.000000714 0.000001551 ------------------------------------------------------------------- Cartesian Forces: Max 0.004724168 RMS 0.001673468 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002557310 RMS 0.000753244 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 66 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.03D-06 DEPred=-3.04D-06 R= 9.97D-01 TightC=F SS= 1.41D+00 RLast= 2.15D-02 DXNew= 5.0454D-01 6.4625D-02 Trust test= 9.97D-01 RLast= 2.15D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01271 0.05236 0.05332 0.05433 0.15970 Eigenvalues --- 0.16000 0.16000 0.16000 0.16019 0.16738 Eigenvalues --- 0.28242 0.34624 0.34636 0.34636 0.34636 Eigenvalues --- 0.34639 0.356611000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.27130502D-02 Quartic linear search produced a step of -0.00065. Iteration 1 RMS(Cart)= 0.00001523 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06384 -0.00000 -0.00000 -0.00000 -0.00000 2.06384 R2 2.89897 0.00000 0.00000 0.00000 0.00000 2.89897 R3 2.06260 -0.00000 -0.00000 0.00000 0.00000 2.06260 R4 2.06569 -0.00000 -0.00000 -0.00000 -0.00000 2.06569 R5 2.06384 -0.00000 -0.00000 -0.00000 -0.00000 2.06383 R6 2.06260 -0.00000 -0.00000 0.00000 0.00000 2.06260 R7 2.06569 -0.00000 -0.00000 -0.00000 -0.00000 2.06569 A1 1.94578 -0.00001 0.00000 0.00003 0.00003 1.94581 A2 1.89308 -0.00083 -0.00000 -0.00000 -0.00001 1.89307 A3 1.85383 0.00087 0.00000 -0.00000 -0.00000 1.85382 A4 1.95494 -0.00046 -0.00000 0.00000 -0.00000 1.95494 A5 1.93854 0.00046 0.00000 0.00000 0.00000 1.93855 A6 1.87323 0.00000 -0.00000 -0.00002 -0.00002 1.87321 A7 1.94578 -0.00001 0.00000 0.00003 0.00003 1.94580 A8 1.95493 -0.00046 -0.00000 0.00000 -0.00000 1.95493 A9 1.93855 0.00046 0.00000 0.00000 0.00000 1.93855 A10 1.89308 -0.00083 -0.00000 -0.00000 -0.00001 1.89307 A11 1.85383 0.00087 0.00000 -0.00000 -0.00000 1.85383 A12 1.87323 0.00000 -0.00000 -0.00002 -0.00002 1.87321 D1 0.56723 0.00256 -0.00000 0.00000 0.00000 0.56723 D2 2.69220 0.00115 -0.00000 0.00001 0.00001 2.69221 D3 -1.49658 0.00116 -0.00000 -0.00001 -0.00001 -1.49659 D4 2.69221 0.00115 -0.00000 0.00001 0.00001 2.69222 D5 -1.46601 -0.00026 -0.00001 0.00003 0.00002 -1.46599 D6 0.62840 -0.00024 -0.00001 0.00000 -0.00001 0.62839 D7 -1.49657 0.00116 -0.00000 -0.00001 -0.00001 -1.49659 D8 0.62840 -0.00024 -0.00001 0.00000 -0.00001 0.62840 D9 2.72281 -0.00023 -0.00001 -0.00002 -0.00003 2.72278 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000048 0.001800 YES RMS Displacement 0.000015 0.001200 YES Predicted change in Energy=-7.670121D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0921 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5341 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0915 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0931 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0921 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0915 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0931 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.485 -DE/DX = 0.0 ! ! A2 A(1,2,5) 108.4654 -DE/DX = -0.0008 ! ! A3 A(1,2,6) 106.2165 -DE/DX = 0.0009 ! ! A4 A(3,2,5) 112.0096 -DE/DX = -0.0005 ! ! A5 A(3,2,6) 111.0704 -DE/DX = 0.0005 ! ! A6 A(5,2,6) 107.3282 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.4847 -DE/DX = 0.0 ! ! A8 A(2,3,7) 112.0093 -DE/DX = -0.0005 ! ! A9 A(2,3,8) 111.0706 -DE/DX = 0.0005 ! ! A10 A(4,3,7) 108.4656 -DE/DX = -0.0008 ! ! A11 A(4,3,8) 106.2168 -DE/DX = 0.0009 ! ! A12 A(7,3,8) 107.3281 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 32.4998 -DE/DX = 0.0026 ! ! D2 D(1,2,3,7) 154.2518 -DE/DX = 0.0012 ! ! D3 D(1,2,3,8) -85.7475 -DE/DX = 0.0012 ! ! D4 D(5,2,3,4) 154.252 -DE/DX = 0.0012 ! ! D5 D(5,2,3,7) -83.996 -DE/DX = -0.0003 ! ! D6 D(5,2,3,8) 36.0047 -DE/DX = -0.0002 ! ! D7 D(6,2,3,4) -85.7472 -DE/DX = 0.0012 ! ! D8 D(6,2,3,7) 36.0048 -DE/DX = -0.0002 ! ! D9 D(6,2,3,8) 156.0055 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00069422 RMS(Int)= 0.00126540 Iteration 2 RMS(Cart)= 0.00000154 RMS(Int)= 0.00126540 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126540 Iteration 1 RMS(Cart)= 0.00040846 RMS(Int)= 0.00074432 Iteration 2 RMS(Cart)= 0.00024036 RMS(Int)= 0.00082958 Iteration 3 RMS(Cart)= 0.00014143 RMS(Int)= 0.00094474 Iteration 4 RMS(Cart)= 0.00008322 RMS(Int)= 0.00102770 Iteration 5 RMS(Cart)= 0.00004896 RMS(Int)= 0.00108049 Iteration 6 RMS(Cart)= 0.00002881 RMS(Int)= 0.00111272 Iteration 7 RMS(Cart)= 0.00001695 RMS(Int)= 0.00113205 Iteration 8 RMS(Cart)= 0.00000997 RMS(Int)= 0.00114354 Iteration 9 RMS(Cart)= 0.00000587 RMS(Int)= 0.00115034 Iteration 10 RMS(Cart)= 0.00000345 RMS(Int)= 0.00115436 Iteration 11 RMS(Cart)= 0.00000203 RMS(Int)= 0.00115673 Iteration 12 RMS(Cart)= 0.00000120 RMS(Int)= 0.00115812 Iteration 13 RMS(Cart)= 0.00000070 RMS(Int)= 0.00115894 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.004607 -0.297518 0.042985 2 6 0 0.003086 -0.005850 1.095426 3 6 0 1.427523 0.005848 1.664823 4 1 0 2.158563 0.297520 0.907678 5 1 0 -0.649673 -0.686774 1.644587 6 1 0 -0.449169 0.988172 1.143282 7 1 0 1.521863 0.686775 2.512625 8 1 0 1.722175 -0.988172 2.011246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092136 0.000000 3 C 2.184808 1.534070 0.000000 4 H 2.404385 2.184803 1.092135 0.000000 5 H 1.769960 1.091480 2.189722 3.065625 0.000000 6 H 1.749653 1.093116 2.181499 2.707910 1.759816 7 H 3.065626 2.189718 1.091480 1.769961 2.712139 8 H 2.707920 2.181502 1.093117 1.749656 2.418873 6 7 8 6 H 0.000000 7 H 2.418865 0.000000 8 H 3.061704 1.759816 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.9532575 19.8470340 19.8101374 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1429632251 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.74D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000166 0.001070 -0.000416 Rot= 1.000000 -0.000089 -0.000000 0.000223 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8566739337 A.U. after 6 cycles NFock= 6 Conv=0.24D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000293323 -0.002791467 0.000764985 2 6 0.000280470 0.004044012 -0.000744651 3 6 0.000310213 -0.004044004 -0.000732957 4 1 -0.000314954 0.002791545 0.000756113 5 1 -0.000099159 0.000072303 0.000122886 6 1 0.000131487 -0.000029264 -0.000134940 7 1 -0.000012656 -0.000072374 0.000157264 8 1 -0.000002077 0.000029250 -0.000188700 ------------------------------------------------------------------- Cartesian Forces: Max 0.004044012 RMS 0.001458237 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002256918 RMS 0.000668020 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 67 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01271 0.05253 0.05332 0.05417 0.15974 Eigenvalues --- 0.16000 0.16000 0.16000 0.16019 0.16738 Eigenvalues --- 0.28242 0.34624 0.34636 0.34636 0.34636 Eigenvalues --- 0.34639 0.356611000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.02422092D-06 EMin= 1.27118554D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00300067 RMS(Int)= 0.00000719 Iteration 2 RMS(Cart)= 0.00000705 RMS(Int)= 0.00000162 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000162 Iteration 1 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000072 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06384 0.00001 0.00000 0.00003 0.00003 2.06387 R2 2.89897 -0.00003 0.00000 -0.00033 -0.00033 2.89865 R3 2.06260 0.00008 0.00000 0.00004 0.00004 2.06264 R4 2.06569 -0.00009 0.00000 0.00002 0.00002 2.06571 R5 2.06384 0.00001 0.00000 0.00003 0.00003 2.06386 R6 2.06260 0.00008 0.00000 0.00004 0.00004 2.06264 R7 2.06569 -0.00009 0.00000 0.00002 0.00002 2.06571 A1 1.94578 0.00001 0.00000 -0.00010 -0.00010 1.94568 A2 1.89023 -0.00073 0.00000 0.00283 0.00283 1.89305 A3 1.85681 0.00076 0.00000 -0.00275 -0.00275 1.85405 A4 1.95338 -0.00035 0.00000 0.00142 0.00142 1.95480 A5 1.94011 0.00032 0.00000 -0.00160 -0.00160 1.93851 A6 1.87323 0.00002 0.00000 0.00010 0.00010 1.87333 A7 1.94577 0.00001 0.00000 -0.00010 -0.00010 1.94567 A8 1.95338 -0.00035 0.00000 0.00142 0.00142 1.95479 A9 1.94012 0.00032 0.00000 -0.00160 -0.00160 1.93852 A10 1.89023 -0.00073 0.00000 0.00283 0.00283 1.89306 A11 1.85681 0.00076 0.00000 -0.00275 -0.00275 1.85406 A12 1.87323 0.00002 0.00000 0.00010 0.00010 1.87333 D1 0.57595 0.00226 0.00000 0.00000 0.00000 0.57596 D2 2.69614 0.00108 0.00000 0.00458 0.00459 2.70072 D3 -1.49262 0.00109 0.00000 0.00458 0.00458 -1.48804 D4 2.69614 0.00108 0.00000 0.00459 0.00459 2.70073 D5 -1.46686 -0.00010 0.00000 0.00917 0.00917 -1.45769 D6 0.62756 -0.00010 0.00000 0.00916 0.00916 0.63673 D7 -1.49262 0.00109 0.00000 0.00458 0.00458 -1.48804 D8 0.62757 -0.00010 0.00000 0.00916 0.00916 0.63673 D9 2.72200 -0.00009 0.00000 0.00915 0.00915 2.73115 Item Value Threshold Converged? Maximum Force 0.000121 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.007191 0.001800 NO RMS Displacement 0.003001 0.001200 NO Predicted change in Energy=-3.024767D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.004188 -0.299200 0.043583 2 6 0 0.003007 -0.006947 1.095880 3 6 0 1.427267 0.006946 1.665206 4 1 0 2.157847 0.299202 0.907822 5 1 0 -0.651213 -0.684630 1.647345 6 1 0 -0.447423 0.988099 1.139690 7 1 0 1.521077 0.684631 2.515684 8 1 0 1.723387 -0.988098 2.007440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092151 0.000000 3 C 2.184594 1.533897 0.000000 4 H 2.404036 2.184588 1.092149 0.000000 5 H 1.771793 1.091500 2.190588 3.066861 0.000000 6 H 1.747870 1.093126 2.180205 2.704769 1.759905 7 H 3.066862 2.190584 1.091500 1.771794 2.710670 8 H 2.704779 2.180207 1.093126 1.747873 2.420844 6 7 8 6 H 0.000000 7 H 2.420836 0.000000 8 H 3.061170 1.759905 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.9466366 19.8545939 19.8109371 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1450988911 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.74D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000175 -0.001023 0.000440 Rot= 1.000000 0.000085 -0.000000 -0.000214 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8566769497 A.U. after 6 cycles NFock= 6 Conv=0.30D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000315496 -0.003081913 0.000858290 2 6 0.000303831 0.004688816 -0.000864376 3 6 0.000375784 -0.004688813 -0.000835795 4 1 -0.000363187 0.003081990 0.000838995 5 1 -0.000000968 0.000000765 -0.000000182 6 1 -0.000001493 -0.000000728 0.000001110 7 1 0.000001048 -0.000000828 0.000000418 8 1 0.000000483 0.000000712 0.000001541 ------------------------------------------------------------------- Cartesian Forces: Max 0.004688816 RMS 0.001662304 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002541518 RMS 0.000748620 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 67 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.02D-06 DEPred=-3.02D-06 R= 9.97D-01 TightC=F SS= 1.41D+00 RLast= 2.14D-02 DXNew= 5.0454D-01 6.4350D-02 Trust test= 9.97D-01 RLast= 2.14D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01276 0.05237 0.05333 0.05433 0.15970 Eigenvalues --- 0.16000 0.16000 0.16000 0.16020 0.16738 Eigenvalues --- 0.28242 0.34624 0.34636 0.34636 0.34636 Eigenvalues --- 0.34639 0.356591000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.27569909D-02 Quartic linear search produced a step of -0.00061. Iteration 1 RMS(Cart)= 0.00001508 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06387 -0.00000 -0.00000 -0.00000 -0.00000 2.06387 R2 2.89865 0.00000 0.00000 0.00000 0.00000 2.89865 R3 2.06264 -0.00000 -0.00000 0.00000 0.00000 2.06264 R4 2.06571 -0.00000 -0.00000 -0.00000 -0.00000 2.06571 R5 2.06386 -0.00000 -0.00000 -0.00000 -0.00000 2.06386 R6 2.06264 -0.00000 -0.00000 0.00000 0.00000 2.06264 R7 2.06571 -0.00000 -0.00000 -0.00000 -0.00000 2.06571 A1 1.94568 -0.00001 0.00000 0.00003 0.00003 1.94570 A2 1.89305 -0.00083 -0.00000 -0.00000 -0.00001 1.89305 A3 1.85405 0.00087 0.00000 -0.00000 -0.00000 1.85405 A4 1.95480 -0.00045 -0.00000 0.00000 -0.00000 1.95480 A5 1.93851 0.00046 0.00000 0.00000 0.00000 1.93851 A6 1.87333 0.00000 -0.00000 -0.00002 -0.00002 1.87331 A7 1.94567 -0.00001 0.00000 0.00003 0.00003 1.94569 A8 1.95479 -0.00045 -0.00000 0.00000 -0.00000 1.95479 A9 1.93852 0.00046 0.00000 0.00000 0.00000 1.93852 A10 1.89306 -0.00083 -0.00000 -0.00000 -0.00001 1.89305 A11 1.85406 0.00087 0.00000 -0.00000 -0.00000 1.85406 A12 1.87333 0.00000 -0.00000 -0.00002 -0.00002 1.87331 D1 0.57596 0.00254 -0.00000 0.00000 0.00000 0.57596 D2 2.70072 0.00114 -0.00000 0.00001 0.00001 2.70073 D3 -1.48804 0.00116 -0.00000 -0.00001 -0.00001 -1.48806 D4 2.70073 0.00114 -0.00000 0.00001 0.00001 2.70074 D5 -1.45769 -0.00026 -0.00001 0.00002 0.00002 -1.45767 D6 0.63673 -0.00024 -0.00001 0.00000 -0.00001 0.63672 D7 -1.48804 0.00116 -0.00000 -0.00001 -0.00001 -1.48805 D8 0.63673 -0.00024 -0.00001 0.00000 -0.00001 0.63672 D9 2.73115 -0.00023 -0.00001 -0.00002 -0.00003 2.73112 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000048 0.001800 YES RMS Displacement 0.000015 0.001200 YES Predicted change in Energy=-7.630381D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0922 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5339 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0915 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0931 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0921 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0915 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0931 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.479 -DE/DX = 0.0 ! ! A2 A(1,2,5) 108.464 -DE/DX = -0.0008 ! ! A3 A(1,2,6) 106.2295 -DE/DX = 0.0009 ! ! A4 A(3,2,5) 112.0018 -DE/DX = -0.0005 ! ! A5 A(3,2,6) 111.0686 -DE/DX = 0.0005 ! ! A6 A(5,2,6) 107.3339 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.4786 -DE/DX = 0.0 ! ! A8 A(2,3,7) 112.0015 -DE/DX = -0.0005 ! ! A9 A(2,3,8) 111.0688 -DE/DX = 0.0005 ! ! A10 A(4,3,7) 108.4642 -DE/DX = -0.0008 ! ! A11 A(4,3,8) 106.2298 -DE/DX = 0.0009 ! ! A12 A(7,3,8) 107.3338 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 32.9998 -DE/DX = 0.0025 ! ! D2 D(1,2,3,7) 154.74 -DE/DX = 0.0011 ! ! D3 D(1,2,3,8) -85.2587 -DE/DX = 0.0012 ! ! D4 D(5,2,3,4) 154.7402 -DE/DX = 0.0011 ! ! D5 D(5,2,3,7) -83.5196 -DE/DX = -0.0003 ! ! D6 D(5,2,3,8) 36.4817 -DE/DX = -0.0002 ! ! D7 D(6,2,3,4) -85.2583 -DE/DX = 0.0012 ! ! D8 D(6,2,3,7) 36.4818 -DE/DX = -0.0002 ! ! D9 D(6,2,3,8) 156.4832 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00069470 RMS(Int)= 0.00126544 Iteration 2 RMS(Cart)= 0.00000153 RMS(Int)= 0.00126543 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126543 Iteration 1 RMS(Cart)= 0.00040876 RMS(Int)= 0.00074438 Iteration 2 RMS(Cart)= 0.00024055 RMS(Int)= 0.00082964 Iteration 3 RMS(Cart)= 0.00014155 RMS(Int)= 0.00094482 Iteration 4 RMS(Cart)= 0.00008329 RMS(Int)= 0.00102779 Iteration 5 RMS(Cart)= 0.00004901 RMS(Int)= 0.00108060 Iteration 6 RMS(Cart)= 0.00002884 RMS(Int)= 0.00111283 Iteration 7 RMS(Cart)= 0.00001697 RMS(Int)= 0.00113217 Iteration 8 RMS(Cart)= 0.00000998 RMS(Int)= 0.00114367 Iteration 9 RMS(Cart)= 0.00000587 RMS(Int)= 0.00115047 Iteration 10 RMS(Cart)= 0.00000346 RMS(Int)= 0.00115449 Iteration 11 RMS(Cart)= 0.00000203 RMS(Int)= 0.00115686 Iteration 12 RMS(Cart)= 0.00000120 RMS(Int)= 0.00115825 Iteration 13 RMS(Cart)= 0.00000070 RMS(Int)= 0.00115907 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.004878 -0.301707 0.044205 2 6 0 0.003159 -0.005800 1.095475 3 6 0 1.427437 0.005799 1.664808 4 1 0 2.157918 0.301709 0.908748 5 1 0 -0.650604 -0.683614 1.647322 6 1 0 -0.447474 0.989145 1.139506 7 1 0 1.520652 0.683615 2.515248 8 1 0 1.723551 -0.989144 2.007341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092151 0.000000 3 C 2.184591 1.533898 0.000000 4 H 2.406082 2.184586 1.092150 0.000000 5 H 1.769971 1.091500 2.189486 3.066618 0.000000 6 H 1.749821 1.093126 2.181331 2.704419 1.759903 7 H 3.066619 2.189483 1.091500 1.769972 2.708683 8 H 2.704430 2.181333 1.093126 1.749824 2.420656 6 7 8 6 H 0.000000 7 H 2.420647 0.000000 8 H 3.062697 1.759903 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.9451902 19.8512684 19.8141863 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1449684170 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.74D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000169 0.001068 -0.000422 Rot= 1.000000 -0.000089 -0.000000 0.000223 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8567276306 A.U. after 6 cycles NFock= 6 Conv=0.24D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000296267 -0.002768475 0.000770658 2 6 0.000283202 0.004009080 -0.000750290 3 6 0.000312118 -0.004009074 -0.000738924 4 1 -0.000316728 0.002768545 0.000762252 5 1 -0.000098959 0.000072825 0.000122592 6 1 0.000131505 -0.000030061 -0.000134681 7 1 -0.000012597 -0.000072889 0.000156909 8 1 -0.000002275 0.000030048 -0.000188515 ------------------------------------------------------------------- Cartesian Forces: Max 0.004009080 RMS 0.001447085 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002240889 RMS 0.000663345 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 68 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01276 0.05254 0.05333 0.05417 0.15974 Eigenvalues --- 0.16000 0.16000 0.16000 0.16020 0.16738 Eigenvalues --- 0.28242 0.34624 0.34636 0.34636 0.34636 Eigenvalues --- 0.34639 0.356591000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.99548906D-06 EMin= 1.27557591D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00298881 RMS(Int)= 0.00000714 Iteration 2 RMS(Cart)= 0.00000699 RMS(Int)= 0.00000161 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000161 Iteration 1 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000072 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06387 0.00001 0.00000 0.00003 0.00003 2.06389 R2 2.89865 -0.00003 0.00000 -0.00032 -0.00032 2.89832 R3 2.06264 0.00008 0.00000 0.00004 0.00004 2.06267 R4 2.06571 -0.00009 0.00000 0.00002 0.00002 2.06572 R5 2.06386 0.00001 0.00000 0.00003 0.00003 2.06389 R6 2.06264 0.00008 0.00000 0.00004 0.00004 2.06267 R7 2.06571 -0.00009 0.00000 0.00002 0.00002 2.06572 A1 1.94567 0.00001 0.00000 -0.00010 -0.00010 1.94557 A2 1.89020 -0.00072 0.00000 0.00282 0.00281 1.89302 A3 1.85703 0.00075 0.00000 -0.00274 -0.00274 1.85429 A4 1.95324 -0.00035 0.00000 0.00142 0.00141 1.95466 A5 1.94008 0.00032 0.00000 -0.00159 -0.00160 1.93849 A6 1.87333 0.00002 0.00000 0.00010 0.00010 1.87343 A7 1.94566 0.00001 0.00000 -0.00010 -0.00010 1.94556 A8 1.95324 -0.00035 0.00000 0.00141 0.00141 1.95465 A9 1.94008 0.00032 0.00000 -0.00159 -0.00160 1.93849 A10 1.89020 -0.00072 0.00000 0.00282 0.00281 1.89302 A11 1.85704 0.00075 0.00000 -0.00274 -0.00274 1.85430 A12 1.87333 0.00002 0.00000 0.00010 0.00010 1.87343 D1 0.58468 0.00224 0.00000 0.00000 0.00000 0.58468 D2 2.70466 0.00107 0.00000 0.00457 0.00457 2.70922 D3 -1.48409 0.00108 0.00000 0.00456 0.00456 -1.47953 D4 2.70466 0.00107 0.00000 0.00457 0.00457 2.70923 D5 -1.45855 -0.00010 0.00000 0.00913 0.00913 -1.44942 D6 0.63589 -0.00009 0.00000 0.00912 0.00912 0.64501 D7 -1.48408 0.00108 0.00000 0.00456 0.00456 -1.47953 D8 0.63589 -0.00009 0.00000 0.00912 0.00912 0.64502 D9 2.73033 -0.00008 0.00000 0.00911 0.00911 2.73945 Item Value Threshold Converged? Maximum Force 0.000121 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.007164 0.001800 NO RMS Displacement 0.002989 0.001200 NO Predicted change in Energy=-3.010331D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.004458 -0.303381 0.044807 2 6 0 0.003078 -0.006892 1.095932 3 6 0 1.427181 0.006891 1.665194 4 1 0 2.157199 0.303383 0.908895 5 1 0 -0.652140 -0.681466 1.650056 6 1 0 -0.445734 0.989055 1.135929 7 1 0 1.519880 0.681467 2.518288 8 1 0 1.724756 -0.989055 2.003551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092166 0.000000 3 C 2.184379 1.533727 0.000000 4 H 2.405737 2.184374 1.092164 0.000000 5 H 1.771797 1.091519 2.190351 3.067838 0.000000 6 H 1.748045 1.093134 2.180041 2.701287 1.759991 7 H 3.067839 2.190347 1.091519 1.771798 2.707228 8 H 2.701297 2.180044 1.093135 1.748048 2.422644 6 7 8 6 H 0.000000 7 H 2.422636 0.000000 8 H 3.062142 1.759992 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.9386225 19.8588184 19.8149235 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1470851782 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.74D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000177 -0.001018 0.000443 Rot= 1.000000 0.000085 -0.000000 -0.000213 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8567306324 A.U. after 6 cycles NFock= 6 Conv=0.30D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000318525 -0.003056877 0.000864731 2 6 0.000307021 0.004650479 -0.000870731 3 6 0.000377851 -0.004650477 -0.000842596 4 1 -0.000365431 0.003056945 0.000845751 5 1 -0.000000959 0.000000768 -0.000000186 6 1 -0.000001477 -0.000000723 0.000001095 7 1 0.000001045 -0.000000823 0.000000406 8 1 0.000000476 0.000000709 0.000001530 ------------------------------------------------------------------- Cartesian Forces: Max 0.004650479 RMS 0.001650083 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002524110 RMS 0.000743520 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 68 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.00D-06 DEPred=-3.01D-06 R= 9.97D-01 TightC=F SS= 1.41D+00 RLast= 2.14D-02 DXNew= 5.0454D-01 6.4079D-02 Trust test= 9.97D-01 RLast= 2.14D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01280 0.05239 0.05334 0.05433 0.15971 Eigenvalues --- 0.16000 0.16000 0.16000 0.16021 0.16738 Eigenvalues --- 0.28243 0.34624 0.34636 0.34636 0.34636 Eigenvalues --- 0.34639 0.356571000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.28005673D-02 Quartic linear search produced a step of -0.00058. Iteration 1 RMS(Cart)= 0.00001493 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06389 -0.00000 -0.00000 -0.00000 -0.00000 2.06389 R2 2.89832 0.00000 0.00000 0.00000 0.00000 2.89833 R3 2.06267 -0.00000 -0.00000 -0.00000 -0.00000 2.06267 R4 2.06572 -0.00000 -0.00000 -0.00000 -0.00000 2.06572 R5 2.06389 -0.00000 -0.00000 -0.00000 -0.00000 2.06389 R6 2.06267 -0.00000 -0.00000 0.00000 -0.00000 2.06267 R7 2.06572 -0.00000 -0.00000 -0.00000 -0.00000 2.06572 A1 1.94557 -0.00001 0.00000 0.00003 0.00003 1.94560 A2 1.89302 -0.00082 -0.00000 -0.00000 -0.00001 1.89301 A3 1.85429 0.00086 0.00000 -0.00000 -0.00000 1.85429 A4 1.95466 -0.00045 -0.00000 0.00000 -0.00000 1.95466 A5 1.93849 0.00045 0.00000 0.00000 0.00000 1.93849 A6 1.87343 0.00000 -0.00000 -0.00002 -0.00002 1.87341 A7 1.94556 -0.00001 0.00000 0.00003 0.00003 1.94559 A8 1.95465 -0.00045 -0.00000 0.00000 -0.00000 1.95465 A9 1.93849 0.00045 0.00000 0.00000 0.00000 1.93849 A10 1.89302 -0.00082 -0.00000 -0.00000 -0.00001 1.89301 A11 1.85430 0.00086 0.00000 -0.00000 -0.00000 1.85430 A12 1.87343 0.00000 -0.00000 -0.00002 -0.00002 1.87341 D1 0.58468 0.00252 -0.00000 0.00000 0.00000 0.58468 D2 2.70922 0.00114 -0.00000 0.00001 0.00001 2.70923 D3 -1.47953 0.00115 -0.00000 -0.00001 -0.00001 -1.47955 D4 2.70923 0.00114 -0.00000 0.00001 0.00001 2.70924 D5 -1.44942 -0.00025 -0.00001 0.00002 0.00002 -1.44940 D6 0.64501 -0.00024 -0.00001 0.00000 -0.00001 0.64501 D7 -1.47953 0.00115 -0.00000 -0.00001 -0.00001 -1.47954 D8 0.64502 -0.00024 -0.00001 0.00000 -0.00001 0.64501 D9 2.73945 -0.00023 -0.00001 -0.00002 -0.00003 2.73942 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000047 0.001800 YES RMS Displacement 0.000015 0.001200 YES Predicted change in Energy=-7.585830D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0922 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5337 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0915 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0931 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0922 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0915 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0931 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.473 -DE/DX = 0.0 ! ! A2 A(1,2,5) 108.4618 -DE/DX = -0.0008 ! ! A3 A(1,2,6) 106.2431 -DE/DX = 0.0009 ! ! A4 A(3,2,5) 111.9936 -DE/DX = -0.0004 ! ! A5 A(3,2,6) 111.067 -DE/DX = 0.0005 ! ! A6 A(5,2,6) 107.3395 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.4726 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.9933 -DE/DX = -0.0004 ! ! A9 A(2,3,8) 111.0672 -DE/DX = 0.0005 ! ! A10 A(4,3,7) 108.462 -DE/DX = -0.0008 ! ! A11 A(4,3,8) 106.2435 -DE/DX = 0.0009 ! ! A12 A(7,3,8) 107.3395 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 33.4998 -DE/DX = 0.0025 ! ! D2 D(1,2,3,7) 155.2271 -DE/DX = 0.0011 ! ! D3 D(1,2,3,8) -84.7709 -DE/DX = 0.0011 ! ! D4 D(5,2,3,4) 155.2273 -DE/DX = 0.0011 ! ! D5 D(5,2,3,7) -83.0454 -DE/DX = -0.0003 ! ! D6 D(5,2,3,8) 36.9566 -DE/DX = -0.0002 ! ! D7 D(6,2,3,4) -84.7706 -DE/DX = 0.0011 ! ! D8 D(6,2,3,7) 36.9566 -DE/DX = -0.0002 ! ! D9 D(6,2,3,8) 156.9586 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00069519 RMS(Int)= 0.00126547 Iteration 2 RMS(Cart)= 0.00000153 RMS(Int)= 0.00126547 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126547 Iteration 1 RMS(Cart)= 0.00040907 RMS(Int)= 0.00074444 Iteration 2 RMS(Cart)= 0.00024074 RMS(Int)= 0.00082970 Iteration 3 RMS(Cart)= 0.00014167 RMS(Int)= 0.00094489 Iteration 4 RMS(Cart)= 0.00008337 RMS(Int)= 0.00102788 Iteration 5 RMS(Cart)= 0.00004906 RMS(Int)= 0.00108070 Iteration 6 RMS(Cart)= 0.00002887 RMS(Int)= 0.00111295 Iteration 7 RMS(Cart)= 0.00001699 RMS(Int)= 0.00113229 Iteration 8 RMS(Cart)= 0.00001000 RMS(Int)= 0.00114379 Iteration 9 RMS(Cart)= 0.00000588 RMS(Int)= 0.00115060 Iteration 10 RMS(Cart)= 0.00000346 RMS(Int)= 0.00115462 Iteration 11 RMS(Cart)= 0.00000204 RMS(Int)= 0.00115699 Iteration 12 RMS(Cart)= 0.00000120 RMS(Int)= 0.00115838 Iteration 13 RMS(Cart)= 0.00000071 RMS(Int)= 0.00115920 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.005158 -0.305885 0.045438 2 6 0 0.003232 -0.005746 1.095521 3 6 0 1.427353 0.005745 1.664791 4 1 0 2.157271 0.305887 0.909835 5 1 0 -0.651525 -0.680451 1.650032 6 1 0 -0.445784 0.990100 1.135741 7 1 0 1.519451 0.680452 2.517846 8 1 0 1.724922 -0.990100 2.003449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092166 0.000000 3 C 2.184377 1.533728 0.000000 4 H 2.407809 2.184371 1.092165 0.000000 5 H 1.769975 1.091519 2.189250 3.067586 0.000000 6 H 1.749996 1.093134 2.181167 2.700939 1.759990 7 H 3.067587 2.189245 1.091519 1.769975 2.705234 8 H 2.700950 2.181170 1.093134 1.749999 2.422454 6 7 8 6 H 0.000000 7 H 2.422445 0.000000 8 H 3.063669 1.759990 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.9371877 19.8554460 19.8182172 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1469548617 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.74D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000171 0.001067 -0.000428 Rot= 1.000000 -0.000089 -0.000000 0.000223 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8567809456 A.U. after 6 cycles NFock= 6 Conv=0.24D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000298949 -0.002743525 0.000775596 2 6 0.000285676 0.003971172 -0.000755201 3 6 0.000313708 -0.003971168 -0.000744185 4 1 -0.000318185 0.002743589 0.000767681 5 1 -0.000098762 0.000073346 0.000122298 6 1 0.000131518 -0.000030853 -0.000134421 7 1 -0.000012537 -0.000073403 0.000156558 8 1 -0.000002470 0.000030842 -0.000188326 ------------------------------------------------------------------- Cartesian Forces: Max 0.003971172 RMS 0.001434880 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002223245 RMS 0.000658197 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 69 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01280 0.05256 0.05334 0.05417 0.15974 Eigenvalues --- 0.16000 0.16000 0.16000 0.16021 0.16738 Eigenvalues --- 0.28243 0.34624 0.34636 0.34636 0.34636 Eigenvalues --- 0.34639 0.356571000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.96720021D-06 EMin= 1.27992980D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00297712 RMS(Int)= 0.00000708 Iteration 2 RMS(Cart)= 0.00000694 RMS(Int)= 0.00000160 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000160 Iteration 1 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000072 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06389 0.00001 0.00000 0.00003 0.00003 2.06392 R2 2.89833 -0.00003 0.00000 -0.00032 -0.00032 2.89800 R3 2.06267 0.00008 0.00000 0.00004 0.00004 2.06271 R4 2.06572 -0.00009 0.00000 0.00001 0.00001 2.06574 R5 2.06389 0.00001 0.00000 0.00003 0.00003 2.06392 R6 2.06267 0.00008 0.00000 0.00004 0.00004 2.06271 R7 2.06572 -0.00009 0.00000 0.00001 0.00001 2.06574 A1 1.94556 0.00001 0.00000 -0.00010 -0.00010 1.94547 A2 1.89016 -0.00072 0.00000 0.00281 0.00280 1.89297 A3 1.85727 0.00075 0.00000 -0.00273 -0.00273 1.85454 A4 1.95310 -0.00034 0.00000 0.00141 0.00141 1.95451 A5 1.94005 0.00031 0.00000 -0.00159 -0.00159 1.93846 A6 1.87343 0.00002 0.00000 0.00010 0.00010 1.87353 A7 1.94556 0.00001 0.00000 -0.00010 -0.00010 1.94546 A8 1.95310 -0.00034 0.00000 0.00141 0.00141 1.95451 A9 1.94006 0.00031 0.00000 -0.00159 -0.00159 1.93847 A10 1.89017 -0.00072 0.00000 0.00281 0.00280 1.89297 A11 1.85728 0.00075 0.00000 -0.00273 -0.00273 1.85455 A12 1.87343 0.00002 0.00000 0.00010 0.00010 1.87353 D1 0.59341 0.00222 0.00000 0.00000 0.00000 0.59341 D2 2.71316 0.00106 0.00000 0.00455 0.00455 2.71771 D3 -1.47558 0.00107 0.00000 0.00454 0.00454 -1.47104 D4 2.71316 0.00106 0.00000 0.00455 0.00455 2.71771 D5 -1.45027 -0.00010 0.00000 0.00909 0.00909 -1.44118 D6 0.64418 -0.00009 0.00000 0.00908 0.00908 0.65326 D7 -1.47557 0.00107 0.00000 0.00454 0.00454 -1.47103 D8 0.64418 -0.00009 0.00000 0.00908 0.00908 0.65327 D9 2.73863 -0.00008 0.00000 0.00908 0.00907 2.74771 Item Value Threshold Converged? Maximum Force 0.000121 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.007137 0.001800 NO RMS Displacement 0.002978 0.001200 NO Predicted change in Energy=-2.996108D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.004739 -0.307550 0.046045 2 6 0 0.003149 -0.006833 1.095981 3 6 0 1.427096 0.006831 1.665181 4 1 0 2.156548 0.307552 0.909985 5 1 0 -0.653058 -0.678299 1.652743 6 1 0 -0.444050 0.989994 1.132178 7 1 0 1.518692 0.678300 2.520866 8 1 0 1.726122 -0.989993 1.999672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092180 0.000000 3 C 2.184167 1.533558 0.000000 4 H 2.407468 2.184162 1.092179 0.000000 5 H 1.771793 1.091539 2.190113 3.068791 0.000000 6 H 1.748227 1.093142 2.179882 2.697815 1.760077 7 H 3.068791 2.190109 1.091539 1.771793 2.703793 8 H 2.697826 2.179885 1.093142 1.748230 2.424460 6 7 8 6 H 0.000000 7 H 2.424452 0.000000 8 H 3.063093 1.760078 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.9306768 19.8629832 19.8188900 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1490515340 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.74D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000178 -0.001012 0.000446 Rot= 1.000000 0.000085 -0.000000 -0.000211 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8567839333 A.U. after 6 cycles NFock= 6 Conv=0.30D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000321286 -0.003029911 0.000870427 2 6 0.000309960 0.004609212 -0.000876334 3 6 0.000379583 -0.004609211 -0.000848679 4 1 -0.000367355 0.003029971 0.000851785 5 1 -0.000000950 0.000000769 -0.000000191 6 1 -0.000001461 -0.000000717 0.000001079 7 1 0.000001040 -0.000000819 0.000000394 8 1 0.000000469 0.000000705 0.000001518 ------------------------------------------------------------------- Cartesian Forces: Max 0.004609212 RMS 0.001636822 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002505109 RMS 0.000737950 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 69 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.99D-06 DEPred=-3.00D-06 R= 9.97D-01 TightC=F SS= 1.41D+00 RLast= 2.13D-02 DXNew= 5.0454D-01 6.3812D-02 Trust test= 9.97D-01 RLast= 2.13D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01284 0.05241 0.05335 0.05433 0.15971 Eigenvalues --- 0.16000 0.16000 0.16000 0.16022 0.16737 Eigenvalues --- 0.28243 0.34624 0.34636 0.34636 0.34636 Eigenvalues --- 0.34639 0.356561000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.28437528D-02 Quartic linear search produced a step of -0.00055. Iteration 1 RMS(Cart)= 0.00001478 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06392 -0.00000 -0.00000 -0.00000 -0.00000 2.06392 R2 2.89800 0.00000 0.00000 0.00000 0.00000 2.89801 R3 2.06271 -0.00000 -0.00000 -0.00000 -0.00000 2.06271 R4 2.06574 -0.00000 -0.00000 -0.00000 -0.00000 2.06574 R5 2.06392 -0.00000 -0.00000 -0.00000 -0.00000 2.06392 R6 2.06271 -0.00000 -0.00000 -0.00000 -0.00000 2.06271 R7 2.06574 -0.00000 -0.00000 -0.00000 -0.00000 2.06574 A1 1.94547 -0.00001 0.00000 0.00003 0.00003 1.94549 A2 1.89297 -0.00082 -0.00000 -0.00000 -0.00001 1.89296 A3 1.85454 0.00086 0.00000 -0.00000 -0.00000 1.85454 A4 1.95451 -0.00045 -0.00000 0.00000 -0.00000 1.95451 A5 1.93846 0.00045 0.00000 0.00000 0.00000 1.93847 A6 1.87353 0.00000 -0.00000 -0.00002 -0.00002 1.87351 A7 1.94546 -0.00001 0.00000 0.00003 0.00003 1.94549 A8 1.95451 -0.00045 -0.00000 0.00000 -0.00000 1.95450 A9 1.93847 0.00045 0.00000 0.00000 0.00000 1.93847 A10 1.89297 -0.00082 -0.00000 -0.00000 -0.00001 1.89296 A11 1.85455 0.00086 0.00000 -0.00000 -0.00000 1.85455 A12 1.87353 0.00000 -0.00000 -0.00002 -0.00002 1.87351 D1 0.59341 0.00251 -0.00000 0.00000 0.00000 0.59341 D2 2.71771 0.00113 -0.00000 0.00001 0.00001 2.71772 D3 -1.47104 0.00114 -0.00000 -0.00001 -0.00001 -1.47105 D4 2.71771 0.00113 -0.00000 0.00001 0.00001 2.71772 D5 -1.44118 -0.00025 -0.00001 0.00002 0.00002 -1.44116 D6 0.65326 -0.00024 -0.00001 0.00000 -0.00000 0.65326 D7 -1.47103 0.00114 -0.00000 -0.00001 -0.00001 -1.47105 D8 0.65327 -0.00024 -0.00001 0.00000 -0.00000 0.65326 D9 2.74771 -0.00023 -0.00001 -0.00002 -0.00003 2.74768 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000047 0.001800 YES RMS Displacement 0.000015 0.001200 YES Predicted change in Energy=-7.536514D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0922 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5336 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0915 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0931 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0922 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0915 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0931 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.467 -DE/DX = 0.0 ! ! A2 A(1,2,5) 108.4589 -DE/DX = -0.0008 ! ! A3 A(1,2,6) 106.2575 -DE/DX = 0.0009 ! ! A4 A(3,2,5) 111.9853 -DE/DX = -0.0004 ! ! A5 A(3,2,6) 111.0658 -DE/DX = 0.0005 ! ! A6 A(5,2,6) 107.3452 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.4667 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.9849 -DE/DX = -0.0004 ! ! A9 A(2,3,8) 111.066 -DE/DX = 0.0005 ! ! A10 A(4,3,7) 108.4591 -DE/DX = -0.0008 ! ! A11 A(4,3,8) 106.2578 -DE/DX = 0.0009 ! ! A12 A(7,3,8) 107.3452 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 33.9998 -DE/DX = 0.0025 ! ! D2 D(1,2,3,7) 155.7131 -DE/DX = 0.0011 ! ! D3 D(1,2,3,8) -84.2843 -DE/DX = 0.0011 ! ! D4 D(5,2,3,4) 155.7134 -DE/DX = 0.0011 ! ! D5 D(5,2,3,7) -82.5734 -DE/DX = -0.0003 ! ! D6 D(5,2,3,8) 37.4293 -DE/DX = -0.0002 ! ! D7 D(6,2,3,4) -84.2839 -DE/DX = 0.0011 ! ! D8 D(6,2,3,7) 37.4293 -DE/DX = -0.0002 ! ! D9 D(6,2,3,8) 157.432 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00069568 RMS(Int)= 0.00126550 Iteration 2 RMS(Cart)= 0.00000153 RMS(Int)= 0.00126550 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126550 Iteration 1 RMS(Cart)= 0.00040939 RMS(Int)= 0.00074449 Iteration 2 RMS(Cart)= 0.00024094 RMS(Int)= 0.00082976 Iteration 3 RMS(Cart)= 0.00014179 RMS(Int)= 0.00094497 Iteration 4 RMS(Cart)= 0.00008344 RMS(Int)= 0.00102797 Iteration 5 RMS(Cart)= 0.00004910 RMS(Int)= 0.00108080 Iteration 6 RMS(Cart)= 0.00002890 RMS(Int)= 0.00111306 Iteration 7 RMS(Cart)= 0.00001700 RMS(Int)= 0.00113241 Iteration 8 RMS(Cart)= 0.00001001 RMS(Int)= 0.00114391 Iteration 9 RMS(Cart)= 0.00000589 RMS(Int)= 0.00115072 Iteration 10 RMS(Cart)= 0.00000346 RMS(Int)= 0.00115474 Iteration 11 RMS(Cart)= 0.00000204 RMS(Int)= 0.00115711 Iteration 12 RMS(Cart)= 0.00000120 RMS(Int)= 0.00115851 Iteration 13 RMS(Cart)= 0.00000071 RMS(Int)= 0.00115933 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.005449 -0.310051 0.046686 2 6 0 0.003305 -0.005689 1.095564 3 6 0 1.427270 0.005687 1.664772 4 1 0 2.156621 0.310053 0.910939 5 1 0 -0.652435 -0.677285 1.652718 6 1 0 -0.444099 0.991037 1.131986 7 1 0 1.518258 0.677287 2.520419 8 1 0 1.726289 -0.991037 1.999567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092181 0.000000 3 C 2.184165 1.533559 0.000000 4 H 2.409566 2.184159 1.092179 0.000000 5 H 1.769970 1.091539 2.189011 3.068529 0.000000 6 H 1.750178 1.093142 2.181008 2.697471 1.760076 7 H 3.068530 2.189007 1.091539 1.769970 2.701792 8 H 2.697481 2.181011 1.093142 1.750181 2.424268 6 7 8 6 H 0.000000 7 H 2.424259 0.000000 8 H 3.064621 1.760076 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.9292547 19.8595640 19.8222280 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1489214686 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.74D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000174 0.001066 -0.000434 Rot= 1.000000 -0.000089 -0.000000 0.000223 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8568338449 A.U. after 6 cycles NFock= 6 Conv=0.24D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000301362 -0.002716655 0.000779785 2 6 0.000287884 0.003930344 -0.000759369 3 6 0.000314979 -0.003930341 -0.000748723 4 1 -0.000319320 0.002716714 0.000772383 5 1 -0.000098568 0.000073864 0.000122004 6 1 0.000131524 -0.000031639 -0.000134160 7 1 -0.000012477 -0.000073916 0.000156210 8 1 -0.000002661 0.000031630 -0.000188131 ------------------------------------------------------------------- Cartesian Forces: Max 0.003930344 RMS 0.001421640 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002204009 RMS 0.000652582 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 70 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01284 0.05258 0.05335 0.05417 0.15974 Eigenvalues --- 0.16000 0.16000 0.16000 0.16022 0.16737 Eigenvalues --- 0.28243 0.34624 0.34636 0.34636 0.34636 Eigenvalues --- 0.34639 0.356561000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.93936499D-06 EMin= 1.28424456D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00296563 RMS(Int)= 0.00000702 Iteration 2 RMS(Cart)= 0.00000689 RMS(Int)= 0.00000158 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000158 Iteration 1 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000072 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06392 0.00001 0.00000 0.00003 0.00003 2.06395 R2 2.89801 -0.00003 0.00000 -0.00032 -0.00032 2.89769 R3 2.06271 0.00008 0.00000 0.00004 0.00004 2.06275 R4 2.06574 -0.00009 0.00000 0.00001 0.00001 2.06575 R5 2.06392 0.00001 0.00000 0.00003 0.00003 2.06395 R6 2.06271 0.00008 0.00000 0.00004 0.00004 2.06275 R7 2.06574 -0.00009 0.00000 0.00001 0.00001 2.06575 A1 1.94546 0.00001 0.00000 -0.00009 -0.00010 1.94536 A2 1.89011 -0.00071 0.00000 0.00279 0.00279 1.89290 A3 1.85752 0.00074 0.00000 -0.00271 -0.00272 1.85480 A4 1.95296 -0.00034 0.00000 0.00141 0.00140 1.95436 A5 1.94003 0.00031 0.00000 -0.00158 -0.00158 1.93845 A6 1.87352 0.00002 0.00000 0.00010 0.00010 1.87362 A7 1.94546 0.00001 0.00000 -0.00009 -0.00010 1.94536 A8 1.95295 -0.00034 0.00000 0.00141 0.00140 1.95435 A9 1.94004 0.00031 0.00000 -0.00158 -0.00158 1.93845 A10 1.89011 -0.00071 0.00000 0.00279 0.00279 1.89291 A11 1.85753 0.00074 0.00000 -0.00271 -0.00272 1.85481 A12 1.87352 0.00002 0.00000 0.00010 0.00010 1.87362 D1 0.60213 0.00220 0.00000 0.00000 0.00000 0.60214 D2 2.72164 0.00105 0.00000 0.00453 0.00453 2.72617 D3 -1.46708 0.00106 0.00000 0.00452 0.00452 -1.46256 D4 2.72165 0.00105 0.00000 0.00453 0.00453 2.72617 D5 -1.44203 -0.00010 0.00000 0.00906 0.00906 -1.43298 D6 0.65243 -0.00009 0.00000 0.00905 0.00905 0.66148 D7 -1.46708 0.00106 0.00000 0.00452 0.00452 -1.46256 D8 0.65243 -0.00009 0.00000 0.00905 0.00905 0.66148 D9 2.74689 -0.00008 0.00000 0.00904 0.00904 2.75593 Item Value Threshold Converged? Maximum Force 0.000121 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.007110 0.001800 NO RMS Displacement 0.002966 0.001200 NO Predicted change in Energy=-2.982104D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.005029 -0.311707 0.047297 2 6 0 0.003220 -0.006769 1.096027 3 6 0 1.427013 0.006768 1.665166 4 1 0 2.155896 0.311709 0.911093 5 1 0 -0.653965 -0.675130 1.655406 6 1 0 -0.442370 0.990915 1.128438 7 1 0 1.517514 0.675131 2.523421 8 1 0 1.727483 -0.990915 1.995805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092195 0.000000 3 C 2.183957 1.533391 0.000000 4 H 2.409230 2.183952 1.092194 0.000000 5 H 1.771781 1.091559 2.189874 3.069719 0.000000 6 H 1.748415 1.093149 2.179728 2.694355 1.760163 7 H 3.069719 2.189869 1.091559 1.771781 2.700366 8 H 2.694366 2.179731 1.093149 1.748419 2.426291 6 7 8 6 H 0.000000 7 H 2.426282 0.000000 8 H 3.064024 1.760163 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.9228044 19.8670858 19.8228346 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1509969036 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.74D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000180 -0.001007 0.000450 Rot= 1.000000 0.000084 -0.000000 -0.000210 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8568368187 A.U. after 6 cycles NFock= 6 Conv=0.30D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000323772 -0.003001049 0.000875363 2 6 0.000312637 0.004565071 -0.000881172 3 6 0.000380976 -0.004565070 -0.000854026 4 1 -0.000368953 0.003001103 0.000857079 5 1 -0.000000940 0.000000770 -0.000000196 6 1 -0.000001444 -0.000000711 0.000001063 7 1 0.000001034 -0.000000815 0.000000384 8 1 0.000000462 0.000000702 0.000001505 ------------------------------------------------------------------- Cartesian Forces: Max 0.004565071 RMS 0.001622539 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002484537 RMS 0.000731916 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 70 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.97D-06 DEPred=-2.98D-06 R= 9.97D-01 TightC=F SS= 1.41D+00 RLast= 2.12D-02 DXNew= 5.0454D-01 6.3549D-02 Trust test= 9.97D-01 RLast= 2.12D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01289 0.05242 0.05336 0.05434 0.15971 Eigenvalues --- 0.16000 0.16000 0.16000 0.16023 0.16737 Eigenvalues --- 0.28244 0.34624 0.34636 0.34636 0.34636 Eigenvalues --- 0.34639 0.356541000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.28865211D-02 Quartic linear search produced a step of -0.00052. Iteration 1 RMS(Cart)= 0.00001461 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06395 -0.00000 -0.00000 -0.00000 -0.00000 2.06395 R2 2.89769 0.00000 0.00000 0.00000 0.00000 2.89769 R3 2.06275 -0.00000 -0.00000 -0.00000 -0.00000 2.06275 R4 2.06575 -0.00000 -0.00000 -0.00000 -0.00000 2.06575 R5 2.06395 -0.00000 -0.00000 -0.00000 -0.00000 2.06395 R6 2.06275 -0.00000 -0.00000 -0.00000 -0.00000 2.06275 R7 2.06575 -0.00000 -0.00000 -0.00000 -0.00000 2.06575 A1 1.94536 -0.00001 0.00000 0.00002 0.00002 1.94539 A2 1.89290 -0.00081 -0.00000 -0.00000 -0.00001 1.89290 A3 1.85480 0.00085 0.00000 -0.00000 -0.00000 1.85480 A4 1.95436 -0.00044 -0.00000 0.00000 -0.00000 1.95436 A5 1.93845 0.00045 0.00000 0.00000 0.00000 1.93845 A6 1.87362 0.00000 -0.00000 -0.00002 -0.00002 1.87360 A7 1.94536 -0.00001 0.00000 0.00002 0.00003 1.94538 A8 1.95435 -0.00044 -0.00000 0.00000 -0.00000 1.95435 A9 1.93845 0.00045 0.00000 0.00000 0.00000 1.93845 A10 1.89291 -0.00081 -0.00000 -0.00000 -0.00001 1.89290 A11 1.85481 0.00085 0.00000 -0.00000 -0.00000 1.85481 A12 1.87362 0.00000 -0.00000 -0.00002 -0.00002 1.87360 D1 0.60214 0.00248 -0.00000 0.00000 0.00000 0.60214 D2 2.72617 0.00112 -0.00000 0.00001 0.00001 2.72618 D3 -1.46256 0.00113 -0.00000 -0.00001 -0.00001 -1.46258 D4 2.72617 0.00112 -0.00000 0.00001 0.00001 2.72619 D5 -1.43298 -0.00025 -0.00000 0.00002 0.00002 -1.43296 D6 0.66148 -0.00024 -0.00000 0.00000 -0.00000 0.66147 D7 -1.46256 0.00113 -0.00000 -0.00001 -0.00001 -1.46257 D8 0.66148 -0.00024 -0.00000 0.00000 -0.00000 0.66147 D9 2.75593 -0.00022 -0.00000 -0.00002 -0.00003 2.75590 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000046 0.001800 YES RMS Displacement 0.000015 0.001200 YES Predicted change in Energy=-7.482473D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0922 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5334 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0916 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0931 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0922 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0916 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0931 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.4612 -DE/DX = 0.0 ! ! A2 A(1,2,5) 108.4553 -DE/DX = -0.0008 ! ! A3 A(1,2,6) 106.2725 -DE/DX = 0.0008 ! ! A4 A(3,2,5) 111.9766 -DE/DX = -0.0004 ! ! A5 A(3,2,6) 111.0649 -DE/DX = 0.0004 ! ! A6 A(5,2,6) 107.3508 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.4608 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.9763 -DE/DX = -0.0004 ! ! A9 A(2,3,8) 111.0651 -DE/DX = 0.0004 ! ! A10 A(4,3,7) 108.4555 -DE/DX = -0.0008 ! ! A11 A(4,3,8) 106.2728 -DE/DX = 0.0008 ! ! A12 A(7,3,8) 107.3508 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 34.4998 -DE/DX = 0.0025 ! ! D2 D(1,2,3,7) 156.198 -DE/DX = 0.0011 ! ! D3 D(1,2,3,8) -83.7987 -DE/DX = 0.0011 ! ! D4 D(5,2,3,4) 156.1983 -DE/DX = 0.0011 ! ! D5 D(5,2,3,7) -82.1035 -DE/DX = -0.0002 ! ! D6 D(5,2,3,8) 37.8998 -DE/DX = -0.0002 ! ! D7 D(6,2,3,4) -83.7983 -DE/DX = 0.0011 ! ! D8 D(6,2,3,7) 37.8999 -DE/DX = -0.0002 ! ! D9 D(6,2,3,8) 157.9032 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00069618 RMS(Int)= 0.00126553 Iteration 2 RMS(Cart)= 0.00000153 RMS(Int)= 0.00126553 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126553 Iteration 1 RMS(Cart)= 0.00040970 RMS(Int)= 0.00074455 Iteration 2 RMS(Cart)= 0.00024114 RMS(Int)= 0.00082982 Iteration 3 RMS(Cart)= 0.00014192 RMS(Int)= 0.00094504 Iteration 4 RMS(Cart)= 0.00008352 RMS(Int)= 0.00102806 Iteration 5 RMS(Cart)= 0.00004915 RMS(Int)= 0.00108090 Iteration 6 RMS(Cart)= 0.00002893 RMS(Int)= 0.00111317 Iteration 7 RMS(Cart)= 0.00001702 RMS(Int)= 0.00113252 Iteration 8 RMS(Cart)= 0.00001002 RMS(Int)= 0.00114403 Iteration 9 RMS(Cart)= 0.00000590 RMS(Int)= 0.00115085 Iteration 10 RMS(Cart)= 0.00000347 RMS(Int)= 0.00115487 Iteration 11 RMS(Cart)= 0.00000204 RMS(Int)= 0.00115724 Iteration 12 RMS(Cart)= 0.00000120 RMS(Int)= 0.00115864 Iteration 13 RMS(Cart)= 0.00000071 RMS(Int)= 0.00115946 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.005750 -0.314205 0.047947 2 6 0 0.003378 -0.005627 1.095605 3 6 0 1.427189 0.005625 1.664751 4 1 0 2.155970 0.314207 0.912060 5 1 0 -0.653336 -0.674117 1.655380 6 1 0 -0.442419 0.991958 1.128243 7 1 0 1.517076 0.674119 2.522969 8 1 0 1.727653 -0.991958 1.995697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092195 0.000000 3 C 2.183955 1.533392 0.000000 4 H 2.411354 2.183950 1.092194 0.000000 5 H 1.769957 1.091559 2.188772 3.069448 0.000000 6 H 1.750366 1.093149 2.180854 2.694013 1.760161 7 H 3.069448 2.188767 1.091559 1.769958 2.698358 8 H 2.694023 2.180857 1.093149 1.750369 2.426096 6 7 8 6 H 0.000000 7 H 2.426087 0.000000 8 H 3.065551 1.760162 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.9213959 19.8636202 19.8262168 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1508671761 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.74D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000176 0.001064 -0.000439 Rot= 1.000000 -0.000089 -0.000000 0.000222 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8568862955 A.U. after 6 cycles NFock= 6 Conv=0.24D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000303498 -0.002687900 0.000783211 2 6 0.000289817 0.003886651 -0.000762780 3 6 0.000315926 -0.003886650 -0.000752523 4 1 -0.000320129 0.002687955 0.000776343 5 1 -0.000098376 0.000074381 0.000121712 6 1 0.000131525 -0.000032421 -0.000133898 7 1 -0.000012416 -0.000074428 0.000155867 8 1 -0.000002849 0.000032412 -0.000187931 ------------------------------------------------------------------- Cartesian Forces: Max 0.003886651 RMS 0.001407381 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002183205 RMS 0.000646507 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 71 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01289 0.05260 0.05336 0.05417 0.15975 Eigenvalues --- 0.16000 0.16000 0.16000 0.16023 0.16737 Eigenvalues --- 0.28244 0.34624 0.34636 0.34636 0.34636 Eigenvalues --- 0.34639 0.356541000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.91199344D-06 EMin= 1.28851756D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00295432 RMS(Int)= 0.00000697 Iteration 2 RMS(Cart)= 0.00000684 RMS(Int)= 0.00000157 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000157 Iteration 1 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000073 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06395 0.00001 0.00000 0.00003 0.00003 2.06398 R2 2.89769 -0.00003 0.00000 -0.00031 -0.00031 2.89738 R3 2.06275 0.00008 0.00000 0.00004 0.00004 2.06279 R4 2.06575 -0.00009 0.00000 0.00001 0.00001 2.06576 R5 2.06395 0.00001 0.00000 0.00003 0.00003 2.06397 R6 2.06275 0.00008 0.00000 0.00004 0.00004 2.06279 R7 2.06575 -0.00009 0.00000 0.00001 0.00001 2.06576 A1 1.94536 0.00001 0.00000 -0.00009 -0.00010 1.94526 A2 1.89005 -0.00070 0.00000 0.00278 0.00278 1.89283 A3 1.85778 0.00073 0.00000 -0.00270 -0.00271 1.85508 A4 1.95281 -0.00034 0.00000 0.00140 0.00140 1.95421 A5 1.94002 0.00031 0.00000 -0.00158 -0.00158 1.93844 A6 1.87362 0.00002 0.00000 0.00010 0.00010 1.87372 A7 1.94535 0.00001 0.00000 -0.00009 -0.00010 1.94526 A8 1.95280 -0.00034 0.00000 0.00140 0.00140 1.95420 A9 1.94002 0.00031 0.00000 -0.00158 -0.00158 1.93844 A10 1.89005 -0.00070 0.00000 0.00278 0.00278 1.89283 A11 1.85779 0.00073 0.00000 -0.00270 -0.00271 1.85508 A12 1.87362 0.00002 0.00000 0.00010 0.00010 1.87372 D1 0.61086 0.00218 0.00000 0.00000 0.00000 0.61086 D2 2.73010 0.00104 0.00000 0.00451 0.00451 2.73462 D3 -1.45861 0.00105 0.00000 0.00450 0.00450 -1.45411 D4 2.73011 0.00104 0.00000 0.00451 0.00451 2.73462 D5 -1.43383 -0.00010 0.00000 0.00902 0.00902 -1.42481 D6 0.66064 -0.00009 0.00000 0.00901 0.00901 0.66965 D7 -1.45860 0.00105 0.00000 0.00450 0.00450 -1.45410 D8 0.66064 -0.00009 0.00000 0.00901 0.00901 0.66965 D9 2.75512 -0.00008 0.00000 0.00900 0.00900 2.76412 Item Value Threshold Converged? Maximum Force 0.000121 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.007083 0.001800 NO RMS Displacement 0.002955 0.001200 NO Predicted change in Energy=-2.968325D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.005331 -0.315853 0.048563 2 6 0 0.003291 -0.006702 1.096070 3 6 0 1.426932 0.006700 1.665148 4 1 0 2.155243 0.315855 0.912217 5 1 0 -0.654863 -0.671957 1.658045 6 1 0 -0.440696 0.991819 1.124708 7 1 0 1.516345 0.671959 2.525951 8 1 0 1.728841 -0.991819 1.991949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092210 0.000000 3 C 2.183750 1.533226 0.000000 4 H 2.411023 2.183745 1.092208 0.000000 5 H 1.771761 1.091580 2.189633 3.070623 0.000000 6 H 1.748611 1.093155 2.179580 2.690906 1.760247 7 H 3.070623 2.189629 1.091580 1.771761 2.696946 8 H 2.690917 2.179583 1.093156 1.748614 2.428137 6 7 8 6 H 0.000000 7 H 2.428128 0.000000 8 H 3.064934 1.760248 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.9150096 19.8711238 19.8267554 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1529202507 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.74D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000181 -0.001002 0.000453 Rot= 1.000000 0.000084 -0.000000 -0.000209 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8568892557 A.U. after 6 cycles NFock= 6 Conv=0.30D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000325976 -0.002970331 0.000879524 2 6 0.000315047 0.004518114 -0.000885230 3 6 0.000382026 -0.004518114 -0.000858624 4 1 -0.000370221 0.002970379 0.000861620 5 1 -0.000000930 0.000000769 -0.000000202 6 1 -0.000001427 -0.000000706 0.000001046 7 1 0.000001026 -0.000000811 0.000000374 8 1 0.000000455 0.000000698 0.000001492 ------------------------------------------------------------------- Cartesian Forces: Max 0.004518114 RMS 0.001607250 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002462419 RMS 0.000725426 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 71 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.96D-06 DEPred=-2.97D-06 R= 9.97D-01 TightC=F SS= 1.41D+00 RLast= 2.11D-02 DXNew= 5.0454D-01 6.3291D-02 Trust test= 9.97D-01 RLast= 2.11D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01293 0.05244 0.05337 0.05434 0.15971 Eigenvalues --- 0.16000 0.16000 0.16000 0.16024 0.16737 Eigenvalues --- 0.28245 0.34624 0.34636 0.34636 0.34636 Eigenvalues --- 0.34639 0.356521000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.29288469D-02 Quartic linear search produced a step of -0.00049. Iteration 1 RMS(Cart)= 0.00001444 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06398 -0.00000 -0.00000 -0.00000 -0.00000 2.06398 R2 2.89738 0.00000 0.00000 0.00000 0.00000 2.89738 R3 2.06279 -0.00000 -0.00000 -0.00000 -0.00000 2.06279 R4 2.06576 -0.00000 -0.00000 -0.00000 -0.00000 2.06576 R5 2.06397 -0.00000 -0.00000 -0.00000 -0.00000 2.06397 R6 2.06279 -0.00000 -0.00000 -0.00000 -0.00000 2.06279 R7 2.06576 -0.00000 -0.00000 -0.00000 -0.00000 2.06576 A1 1.94526 -0.00001 0.00000 0.00002 0.00002 1.94529 A2 1.89283 -0.00080 -0.00000 -0.00000 -0.00001 1.89282 A3 1.85508 0.00084 0.00000 -0.00000 -0.00000 1.85507 A4 1.95421 -0.00044 -0.00000 0.00000 -0.00000 1.95421 A5 1.93844 0.00044 0.00000 0.00000 0.00000 1.93844 A6 1.87372 0.00000 -0.00000 -0.00002 -0.00002 1.87370 A7 1.94526 -0.00001 0.00000 0.00002 0.00002 1.94528 A8 1.95420 -0.00044 -0.00000 0.00000 -0.00000 1.95420 A9 1.93844 0.00044 0.00000 0.00000 0.00000 1.93844 A10 1.89283 -0.00080 -0.00000 -0.00000 -0.00001 1.89282 A11 1.85508 0.00084 0.00000 -0.00000 -0.00000 1.85508 A12 1.87372 0.00000 -0.00000 -0.00002 -0.00002 1.87370 D1 0.61086 0.00246 -0.00000 0.00000 0.00000 0.61086 D2 2.73462 0.00111 -0.00000 0.00001 0.00001 2.73463 D3 -1.45411 0.00112 -0.00000 -0.00001 -0.00001 -1.45412 D4 2.73462 0.00111 -0.00000 0.00001 0.00001 2.73463 D5 -1.42481 -0.00025 -0.00000 0.00002 0.00002 -1.42479 D6 0.66965 -0.00023 -0.00000 0.00000 -0.00000 0.66965 D7 -1.45410 0.00112 -0.00000 -0.00001 -0.00001 -1.45411 D8 0.66965 -0.00023 -0.00000 0.00000 -0.00000 0.66965 D9 2.76412 -0.00022 -0.00000 -0.00002 -0.00003 2.76409 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000046 0.001800 YES RMS Displacement 0.000014 0.001200 YES Predicted change in Energy=-7.423754D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0922 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5332 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0916 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0932 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0922 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0916 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0932 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.4554 -DE/DX = 0.0 ! ! A2 A(1,2,5) 108.451 -DE/DX = -0.0008 ! ! A3 A(1,2,6) 106.2881 -DE/DX = 0.0008 ! ! A4 A(3,2,5) 111.9678 -DE/DX = -0.0004 ! ! A5 A(3,2,6) 111.0643 -DE/DX = 0.0004 ! ! A6 A(5,2,6) 107.3563 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.455 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.9674 -DE/DX = -0.0004 ! ! A9 A(2,3,8) 111.0645 -DE/DX = 0.0004 ! ! A10 A(4,3,7) 108.4511 -DE/DX = -0.0008 ! ! A11 A(4,3,8) 106.2884 -DE/DX = 0.0008 ! ! A12 A(7,3,8) 107.3564 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 34.9998 -DE/DX = 0.0025 ! ! D2 D(1,2,3,7) 156.6819 -DE/DX = 0.0011 ! ! D3 D(1,2,3,8) -83.3141 -DE/DX = 0.0011 ! ! D4 D(5,2,3,4) 156.6822 -DE/DX = 0.0011 ! ! D5 D(5,2,3,7) -81.6356 -DE/DX = -0.0002 ! ! D6 D(5,2,3,8) 38.3683 -DE/DX = -0.0002 ! ! D7 D(6,2,3,4) -83.3137 -DE/DX = 0.0011 ! ! D8 D(6,2,3,7) 38.3684 -DE/DX = -0.0002 ! ! D9 D(6,2,3,8) 158.3723 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00069669 RMS(Int)= 0.00126557 Iteration 2 RMS(Cart)= 0.00000153 RMS(Int)= 0.00126557 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126557 Iteration 1 RMS(Cart)= 0.00041002 RMS(Int)= 0.00074461 Iteration 2 RMS(Cart)= 0.00024134 RMS(Int)= 0.00082989 Iteration 3 RMS(Cart)= 0.00014204 RMS(Int)= 0.00094512 Iteration 4 RMS(Cart)= 0.00008360 RMS(Int)= 0.00102815 Iteration 5 RMS(Cart)= 0.00004920 RMS(Int)= 0.00108100 Iteration 6 RMS(Cart)= 0.00002896 RMS(Int)= 0.00111328 Iteration 7 RMS(Cart)= 0.00001704 RMS(Int)= 0.00113264 Iteration 8 RMS(Cart)= 0.00001003 RMS(Int)= 0.00114415 Iteration 9 RMS(Cart)= 0.00000590 RMS(Int)= 0.00115097 Iteration 10 RMS(Cart)= 0.00000347 RMS(Int)= 0.00115499 Iteration 11 RMS(Cart)= 0.00000204 RMS(Int)= 0.00115737 Iteration 12 RMS(Cart)= 0.00000120 RMS(Int)= 0.00115877 Iteration 13 RMS(Cart)= 0.00000071 RMS(Int)= 0.00115959 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.006061 -0.318348 0.049222 2 6 0 0.003451 -0.005561 1.095642 3 6 0 1.427110 0.005559 1.664728 4 1 0 2.155317 0.318350 0.913198 5 1 0 -0.654227 -0.670947 1.658019 6 1 0 -0.440743 0.992861 1.124510 7 1 0 1.515902 0.670948 2.525494 8 1 0 1.729012 -0.992861 1.991838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092210 0.000000 3 C 2.183748 1.533227 0.000000 4 H 2.413172 2.183743 1.092209 0.000000 5 H 1.769936 1.091580 2.188531 3.070343 0.000000 6 H 1.750561 1.093155 2.180706 2.690567 1.760245 7 H 3.070343 2.188527 1.091580 1.769937 2.694931 8 H 2.690577 2.180708 1.093155 1.750564 2.427940 6 7 8 6 H 0.000000 7 H 2.427931 0.000000 8 H 3.066462 1.760246 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.9136158 19.8676120 19.8301815 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1527909503 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.74D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000178 0.001063 -0.000445 Rot= 1.000000 -0.000089 -0.000000 0.000222 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8569382647 A.U. after 6 cycles NFock= 6 Conv=0.24D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000305350 -0.002657298 0.000785858 2 6 0.000291468 0.003840151 -0.000765419 3 6 0.000316546 -0.003840153 -0.000755568 4 1 -0.000320606 0.002657350 0.000779545 5 1 -0.000098188 0.000074896 0.000121419 6 1 0.000131520 -0.000033198 -0.000133635 7 1 -0.000012356 -0.000074939 0.000155527 8 1 -0.000003033 0.000033190 -0.000187727 ------------------------------------------------------------------- Cartesian Forces: Max 0.003840153 RMS 0.001392121 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002160856 RMS 0.000639980 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 72 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01293 0.05261 0.05337 0.05418 0.15975 Eigenvalues --- 0.16000 0.16000 0.16000 0.16024 0.16737 Eigenvalues --- 0.28245 0.34624 0.34636 0.34636 0.34636 Eigenvalues --- 0.34639 0.356521000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.88509460D-06 EMin= 1.29274627D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00294322 RMS(Int)= 0.00000692 Iteration 2 RMS(Cart)= 0.00000679 RMS(Int)= 0.00000156 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000156 Iteration 1 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000073 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06398 0.00001 0.00000 0.00003 0.00003 2.06400 R2 2.89738 -0.00003 0.00000 -0.00031 -0.00031 2.89707 R3 2.06279 0.00008 0.00000 0.00004 0.00004 2.06283 R4 2.06576 -0.00009 0.00000 0.00001 0.00001 2.06577 R5 2.06398 0.00001 0.00000 0.00003 0.00003 2.06400 R6 2.06279 0.00008 0.00000 0.00004 0.00004 2.06283 R7 2.06576 -0.00009 0.00000 0.00001 0.00001 2.06578 A1 1.94526 0.00001 0.00000 -0.00009 -0.00009 1.94516 A2 1.88997 -0.00070 0.00000 0.00277 0.00277 1.89274 A3 1.85805 0.00073 0.00000 -0.00269 -0.00269 1.85536 A4 1.95265 -0.00033 0.00000 0.00140 0.00140 1.95405 A5 1.94001 0.00030 0.00000 -0.00157 -0.00157 1.93843 A6 1.87372 0.00002 0.00000 0.00010 0.00010 1.87382 A7 1.94525 0.00001 0.00000 -0.00009 -0.00009 1.94516 A8 1.95264 -0.00033 0.00000 0.00140 0.00140 1.95404 A9 1.94001 0.00030 0.00000 -0.00157 -0.00157 1.93844 A10 1.88997 -0.00070 0.00000 0.00277 0.00277 1.89274 A11 1.85806 0.00073 0.00000 -0.00269 -0.00269 1.85537 A12 1.87372 0.00002 0.00000 0.00010 0.00010 1.87382 D1 0.61959 0.00216 0.00000 0.00000 0.00000 0.61959 D2 2.73855 0.00103 0.00000 0.00449 0.00449 2.74304 D3 -1.45015 0.00104 0.00000 0.00448 0.00448 -1.44567 D4 2.73856 0.00103 0.00000 0.00449 0.00449 2.74305 D5 -1.42566 -0.00009 0.00000 0.00898 0.00898 -1.41668 D6 0.66882 -0.00009 0.00000 0.00897 0.00897 0.67779 D7 -1.45014 0.00104 0.00000 0.00448 0.00448 -1.44566 D8 0.66882 -0.00009 0.00000 0.00897 0.00897 0.67780 D9 2.76331 -0.00008 0.00000 0.00897 0.00896 2.77227 Item Value Threshold Converged? Maximum Force 0.000121 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.007057 0.001800 NO RMS Displacement 0.002944 0.001200 NO Predicted change in Energy=-2.954774D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.005643 -0.319988 0.049841 2 6 0 0.003362 -0.006630 1.096111 3 6 0 1.426852 0.006629 1.665129 4 1 0 2.154587 0.319990 0.913359 5 1 0 -0.655751 -0.668783 1.660661 6 1 0 -0.439027 0.992707 1.120989 7 1 0 1.515185 0.668784 2.528459 8 1 0 1.730196 -0.992707 1.988104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092224 0.000000 3 C 2.183546 1.533063 0.000000 4 H 2.412847 2.183541 1.092223 0.000000 5 H 1.771733 1.091601 2.189392 3.071503 0.000000 6 H 1.748812 1.093161 2.179436 2.687469 1.760331 7 H 3.071503 2.189387 1.091600 1.771733 2.693533 8 H 2.687480 2.179439 1.093161 1.748815 2.429997 6 7 8 6 H 0.000000 7 H 2.429988 0.000000 8 H 3.065825 1.760331 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.9072970 19.8750949 19.8306506 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1548205724 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.74D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000182 -0.000997 0.000456 Rot= 1.000000 0.000083 -0.000000 -0.000208 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8569412115 A.U. after 6 cycles NFock= 6 Conv=0.30D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000327890 -0.002937794 0.000882897 2 6 0.000317180 0.004468400 -0.000888497 3 6 0.000382731 -0.004468399 -0.000862456 4 1 -0.000371156 0.002937838 0.000865392 5 1 -0.000000919 0.000000768 -0.000000208 6 1 -0.000001410 -0.000000700 0.000001029 7 1 0.000001017 -0.000000806 0.000000364 8 1 0.000000447 0.000000693 0.000001478 ------------------------------------------------------------------- Cartesian Forces: Max 0.004468400 RMS 0.001590974 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002438777 RMS 0.000718487 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 72 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.95D-06 DEPred=-2.95D-06 R= 9.97D-01 TightC=F SS= 1.41D+00 RLast= 2.10D-02 DXNew= 5.0454D-01 6.3037D-02 Trust test= 9.97D-01 RLast= 2.10D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01297 0.05246 0.05337 0.05434 0.15971 Eigenvalues --- 0.16000 0.16000 0.16000 0.16024 0.16737 Eigenvalues --- 0.28245 0.34624 0.34636 0.34636 0.34636 Eigenvalues --- 0.34639 0.356511000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.29707058D-02 Quartic linear search produced a step of -0.00046. Iteration 1 RMS(Cart)= 0.00001427 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06400 -0.00000 -0.00000 -0.00000 -0.00000 2.06400 R2 2.89707 0.00000 0.00000 0.00000 0.00000 2.89707 R3 2.06283 -0.00000 -0.00000 -0.00000 -0.00000 2.06283 R4 2.06577 -0.00000 -0.00000 -0.00000 -0.00000 2.06577 R5 2.06400 -0.00000 -0.00000 -0.00000 -0.00000 2.06400 R6 2.06283 -0.00000 -0.00000 -0.00000 -0.00000 2.06283 R7 2.06578 -0.00000 -0.00000 -0.00000 -0.00000 2.06578 A1 1.94516 -0.00001 0.00000 0.00002 0.00002 1.94519 A2 1.89274 -0.00080 -0.00000 -0.00000 -0.00001 1.89273 A3 1.85536 0.00083 0.00000 -0.00000 -0.00000 1.85536 A4 1.95405 -0.00043 -0.00000 0.00000 -0.00000 1.95405 A5 1.93843 0.00044 0.00000 0.00000 0.00000 1.93843 A6 1.87382 0.00000 -0.00000 -0.00002 -0.00002 1.87380 A7 1.94516 -0.00001 0.00000 0.00002 0.00002 1.94518 A8 1.95404 -0.00043 -0.00000 0.00000 -0.00000 1.95404 A9 1.93844 0.00044 0.00000 0.00000 0.00000 1.93844 A10 1.89274 -0.00080 -0.00000 -0.00000 -0.00001 1.89273 A11 1.85537 0.00083 0.00000 -0.00000 -0.00000 1.85536 A12 1.87382 0.00000 -0.00000 -0.00002 -0.00002 1.87380 D1 0.61959 0.00244 -0.00000 0.00000 0.00000 0.61959 D2 2.74304 0.00110 -0.00000 0.00001 0.00001 2.74305 D3 -1.44567 0.00111 -0.00000 -0.00001 -0.00001 -1.44568 D4 2.74305 0.00110 -0.00000 0.00001 0.00001 2.74306 D5 -1.41668 -0.00024 -0.00000 0.00002 0.00002 -1.41666 D6 0.67779 -0.00023 -0.00000 0.00000 -0.00000 0.67779 D7 -1.44566 0.00111 -0.00000 -0.00001 -0.00001 -1.44567 D8 0.67780 -0.00023 -0.00000 0.00000 -0.00000 0.67779 D9 2.77227 -0.00022 -0.00000 -0.00002 -0.00003 2.77224 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000045 0.001800 YES RMS Displacement 0.000014 0.001200 YES Predicted change in Energy=-7.360403D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0922 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5331 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0916 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0932 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0922 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0916 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0932 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.4497 -DE/DX = 0.0 ! ! A2 A(1,2,5) 108.4459 -DE/DX = -0.0008 ! ! A3 A(1,2,6) 106.3043 -DE/DX = 0.0008 ! ! A4 A(3,2,5) 111.9586 -DE/DX = -0.0004 ! ! A5 A(3,2,6) 111.0639 -DE/DX = 0.0004 ! ! A6 A(5,2,6) 107.3618 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.4493 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.9582 -DE/DX = -0.0004 ! ! A9 A(2,3,8) 111.0641 -DE/DX = 0.0004 ! ! A10 A(4,3,7) 108.4461 -DE/DX = -0.0008 ! ! A11 A(4,3,8) 106.3046 -DE/DX = 0.0008 ! ! A12 A(7,3,8) 107.3619 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 35.4998 -DE/DX = 0.0024 ! ! D2 D(1,2,3,7) 157.1648 -DE/DX = 0.0011 ! ! D3 D(1,2,3,8) -82.8305 -DE/DX = 0.0011 ! ! D4 D(5,2,3,4) 157.1651 -DE/DX = 0.0011 ! ! D5 D(5,2,3,7) -81.1698 -DE/DX = -0.0002 ! ! D6 D(5,2,3,8) 38.8348 -DE/DX = -0.0002 ! ! D7 D(6,2,3,4) -82.8302 -DE/DX = 0.0011 ! ! D8 D(6,2,3,7) 38.8348 -DE/DX = -0.0002 ! ! D9 D(6,2,3,8) 158.8394 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00069720 RMS(Int)= 0.00126560 Iteration 2 RMS(Cart)= 0.00000153 RMS(Int)= 0.00126560 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126560 Iteration 1 RMS(Cart)= 0.00041034 RMS(Int)= 0.00074466 Iteration 2 RMS(Cart)= 0.00024154 RMS(Int)= 0.00082995 Iteration 3 RMS(Cart)= 0.00014217 RMS(Int)= 0.00094519 Iteration 4 RMS(Cart)= 0.00008368 RMS(Int)= 0.00102823 Iteration 5 RMS(Cart)= 0.00004925 RMS(Int)= 0.00108110 Iteration 6 RMS(Cart)= 0.00002899 RMS(Int)= 0.00111338 Iteration 7 RMS(Cart)= 0.00001706 RMS(Int)= 0.00113275 Iteration 8 RMS(Cart)= 0.00001004 RMS(Int)= 0.00114427 Iteration 9 RMS(Cart)= 0.00000591 RMS(Int)= 0.00115109 Iteration 10 RMS(Cart)= 0.00000348 RMS(Int)= 0.00115512 Iteration 11 RMS(Cart)= 0.00000205 RMS(Int)= 0.00115749 Iteration 12 RMS(Cart)= 0.00000120 RMS(Int)= 0.00115889 Iteration 13 RMS(Cart)= 0.00000071 RMS(Int)= 0.00115972 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.006384 -0.322480 0.050510 2 6 0 0.003524 -0.005491 1.095677 3 6 0 1.427033 0.005489 1.664702 4 1 0 2.154663 0.322482 0.914354 5 1 0 -0.655108 -0.667774 1.660634 6 1 0 -0.439073 0.993747 1.120787 7 1 0 1.514737 0.667775 2.527996 8 1 0 1.730369 -0.993747 1.987990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092225 0.000000 3 C 2.183544 1.533065 0.000000 4 H 2.415020 2.183539 1.092223 0.000000 5 H 1.769907 1.091601 2.188290 3.071214 0.000000 6 H 1.750762 1.093161 2.180562 2.687132 1.760329 7 H 3.071214 2.188285 1.091600 1.769908 2.691512 8 H 2.687143 2.180565 1.093161 1.750765 2.429798 6 7 8 6 H 0.000000 7 H 2.429789 0.000000 8 H 3.067353 1.760330 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.9059189 19.8715372 19.8341203 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1546917859 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.74D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000181 0.001061 -0.000451 Rot= 1.000000 -0.000089 -0.000000 0.000222 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8569897203 A.U. after 6 cycles NFock= 6 Conv=0.24D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000306912 -0.002624888 0.000787714 2 6 0.000292829 0.003790904 -0.000767273 3 6 0.000316834 -0.003790907 -0.000757845 4 1 -0.000320749 0.002624938 0.000781975 5 1 -0.000098001 0.000075410 0.000121128 6 1 0.000131509 -0.000033970 -0.000133371 7 1 -0.000012295 -0.000075450 0.000155190 8 1 -0.000003214 0.000033962 -0.000187518 ------------------------------------------------------------------- Cartesian Forces: Max 0.003790907 RMS 0.001375878 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002136986 RMS 0.000633006 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 73 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01297 0.05263 0.05338 0.05418 0.15975 Eigenvalues --- 0.16000 0.16000 0.16000 0.16025 0.16737 Eigenvalues --- 0.28245 0.34624 0.34636 0.34636 0.34636 Eigenvalues --- 0.34639 0.356511000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.85867639D-06 EMin= 1.29692826D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00293231 RMS(Int)= 0.00000687 Iteration 2 RMS(Cart)= 0.00000674 RMS(Int)= 0.00000155 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000155 Iteration 1 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000073 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06401 0.00001 0.00000 0.00003 0.00003 2.06403 R2 2.89707 -0.00003 0.00000 -0.00031 -0.00031 2.89677 R3 2.06283 0.00008 0.00000 0.00004 0.00004 2.06287 R4 2.06577 -0.00009 0.00000 0.00001 0.00001 2.06578 R5 2.06400 0.00001 0.00000 0.00003 0.00003 2.06403 R6 2.06283 0.00008 0.00000 0.00004 0.00004 2.06287 R7 2.06578 -0.00009 0.00000 0.00001 0.00001 2.06578 A1 1.94516 0.00001 0.00000 -0.00009 -0.00009 1.94507 A2 1.88988 -0.00069 0.00000 0.00276 0.00276 1.89264 A3 1.85834 0.00072 0.00000 -0.00268 -0.00268 1.85565 A4 1.95249 -0.00033 0.00000 0.00139 0.00139 1.95388 A5 1.94000 0.00030 0.00000 -0.00157 -0.00157 1.93843 A6 1.87382 0.00002 0.00000 0.00010 0.00010 1.87391 A7 1.94515 0.00001 0.00000 -0.00009 -0.00009 1.94506 A8 1.95248 -0.00033 0.00000 0.00139 0.00139 1.95388 A9 1.94000 0.00030 0.00000 -0.00157 -0.00157 1.93844 A10 1.88988 -0.00069 0.00000 0.00276 0.00276 1.89264 A11 1.85834 0.00072 0.00000 -0.00268 -0.00268 1.85566 A12 1.87382 0.00002 0.00000 0.00010 0.00010 1.87391 D1 0.62831 0.00214 0.00000 0.00000 0.00000 0.62832 D2 2.74698 0.00102 0.00000 0.00447 0.00447 2.75145 D3 -1.44171 0.00103 0.00000 0.00447 0.00447 -1.43724 D4 2.74698 0.00102 0.00000 0.00447 0.00448 2.75146 D5 -1.41753 -0.00009 0.00000 0.00895 0.00895 -1.40859 D6 0.67696 -0.00008 0.00000 0.00894 0.00894 0.68590 D7 -1.44170 0.00103 0.00000 0.00447 0.00447 -1.43724 D8 0.67696 -0.00008 0.00000 0.00894 0.00894 0.68590 D9 2.77146 -0.00008 0.00000 0.00893 0.00893 2.78039 Item Value Threshold Converged? Maximum Force 0.000121 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.007031 0.001800 NO RMS Displacement 0.002933 0.001200 NO Predicted change in Energy=-2.941456D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.005967 -0.324111 0.051134 2 6 0 0.003432 -0.006555 1.096148 3 6 0 1.426775 0.006553 1.665107 4 1 0 2.153930 0.324113 0.914518 5 1 0 -0.656629 -0.665606 1.663253 6 1 0 -0.437362 0.993577 1.117279 7 1 0 1.514034 0.665608 2.530942 8 1 0 1.731547 -0.993577 1.984269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092239 0.000000 3 C 2.183345 1.532903 0.000000 4 H 2.414701 2.183340 1.092237 0.000000 5 H 1.771697 1.091622 2.189150 3.072360 0.000000 6 H 1.749020 1.093166 2.179298 2.684044 1.760413 7 H 3.072360 2.189145 1.091621 1.771698 2.690129 8 H 2.684055 2.179301 1.093166 1.749023 2.431872 6 7 8 6 H 0.000000 7 H 2.431862 0.000000 8 H 3.066696 1.760414 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.8996711 19.8789968 19.8345181 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1566968923 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.74D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000183 -0.000992 0.000460 Rot= 1.000000 0.000083 -0.000000 -0.000207 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8569926540 A.U. after 6 cycles NFock= 6 Conv=0.30D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000329509 -0.002903477 0.000885470 2 6 0.000319029 0.004415987 -0.000890959 3 6 0.000383086 -0.004415986 -0.000865509 4 1 -0.000371753 0.002903517 0.000868382 5 1 -0.000000908 0.000000766 -0.000000215 6 1 -0.000001392 -0.000000695 0.000001012 7 1 0.000001007 -0.000000801 0.000000356 8 1 0.000000440 0.000000689 0.000001464 ------------------------------------------------------------------- Cartesian Forces: Max 0.004415987 RMS 0.001573728 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002413638 RMS 0.000711106 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 73 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.93D-06 DEPred=-2.94D-06 R= 9.97D-01 TightC=F SS= 1.41D+00 RLast= 2.09D-02 DXNew= 5.0454D-01 6.2787D-02 Trust test= 9.97D-01 RLast= 2.09D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01301 0.05248 0.05338 0.05434 0.15971 Eigenvalues --- 0.16000 0.16000 0.16000 0.16025 0.16737 Eigenvalues --- 0.28246 0.34624 0.34636 0.34636 0.34636 Eigenvalues --- 0.34639 0.356491000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.30120750D-02 Quartic linear search produced a step of -0.00043. Iteration 1 RMS(Cart)= 0.00001409 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06403 -0.00000 -0.00000 -0.00000 -0.00000 2.06403 R2 2.89677 0.00000 0.00000 0.00000 0.00000 2.89677 R3 2.06287 -0.00000 -0.00000 -0.00000 -0.00000 2.06287 R4 2.06578 -0.00000 -0.00000 -0.00000 -0.00000 2.06578 R5 2.06403 -0.00000 -0.00000 -0.00000 -0.00000 2.06403 R6 2.06287 -0.00000 -0.00000 -0.00000 -0.00000 2.06287 R7 2.06578 -0.00000 -0.00000 -0.00000 -0.00000 2.06578 A1 1.94507 -0.00001 0.00000 0.00002 0.00002 1.94509 A2 1.89264 -0.00079 -0.00000 -0.00000 -0.00001 1.89263 A3 1.85565 0.00082 0.00000 -0.00000 -0.00000 1.85565 A4 1.95388 -0.00043 -0.00000 0.00000 -0.00000 1.95388 A5 1.93843 0.00043 0.00000 0.00000 0.00000 1.93843 A6 1.87391 0.00000 -0.00000 -0.00002 -0.00002 1.87389 A7 1.94506 -0.00001 0.00000 0.00002 0.00002 1.94508 A8 1.95388 -0.00043 -0.00000 0.00000 -0.00000 1.95388 A9 1.93844 0.00043 0.00000 0.00000 0.00000 1.93844 A10 1.89264 -0.00079 -0.00000 -0.00000 -0.00001 1.89263 A11 1.85566 0.00082 0.00000 -0.00000 -0.00000 1.85566 A12 1.87391 0.00000 -0.00000 -0.00002 -0.00002 1.87390 D1 0.62832 0.00241 -0.00000 0.00000 0.00000 0.62832 D2 2.75145 0.00109 -0.00000 0.00001 0.00001 2.75146 D3 -1.43724 0.00110 -0.00000 -0.00001 -0.00001 -1.43726 D4 2.75146 0.00109 -0.00000 0.00001 0.00001 2.75147 D5 -1.40859 -0.00024 -0.00000 0.00002 0.00002 -1.40857 D6 0.68590 -0.00023 -0.00000 0.00000 -0.00000 0.68590 D7 -1.43724 0.00110 -0.00000 -0.00001 -0.00001 -1.43725 D8 0.68590 -0.00023 -0.00000 0.00000 -0.00000 0.68590 D9 2.78039 -0.00022 -0.00000 -0.00002 -0.00003 2.78036 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000044 0.001800 YES RMS Displacement 0.000014 0.001200 YES Predicted change in Energy=-7.292467D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0922 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5329 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0916 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0932 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0922 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0916 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0932 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.4441 -DE/DX = 0.0 ! ! A2 A(1,2,5) 108.4401 -DE/DX = -0.0008 ! ! A3 A(1,2,6) 106.3211 -DE/DX = 0.0008 ! ! A4 A(3,2,5) 111.9493 -DE/DX = -0.0004 ! ! A5 A(3,2,6) 111.0639 -DE/DX = 0.0004 ! ! A6 A(5,2,6) 107.3673 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.4437 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.9489 -DE/DX = -0.0004 ! ! A9 A(2,3,8) 111.0641 -DE/DX = 0.0004 ! ! A10 A(4,3,7) 108.4403 -DE/DX = -0.0008 ! ! A11 A(4,3,8) 106.3214 -DE/DX = 0.0008 ! ! A12 A(7,3,8) 107.3674 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 35.9998 -DE/DX = 0.0024 ! ! D2 D(1,2,3,7) 157.6467 -DE/DX = 0.0011 ! ! D3 D(1,2,3,8) -82.348 -DE/DX = 0.0011 ! ! D4 D(5,2,3,4) 157.647 -DE/DX = 0.0011 ! ! D5 D(5,2,3,7) -80.7061 -DE/DX = -0.0002 ! ! D6 D(5,2,3,8) 39.2992 -DE/DX = -0.0002 ! ! D7 D(6,2,3,4) -82.3476 -DE/DX = 0.0011 ! ! D8 D(6,2,3,7) 39.2992 -DE/DX = -0.0002 ! ! D9 D(6,2,3,8) 159.3045 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00069771 RMS(Int)= 0.00126563 Iteration 2 RMS(Cart)= 0.00000153 RMS(Int)= 0.00126563 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126563 Iteration 1 RMS(Cart)= 0.00041067 RMS(Int)= 0.00074472 Iteration 2 RMS(Cart)= 0.00024175 RMS(Int)= 0.00083000 Iteration 3 RMS(Cart)= 0.00014230 RMS(Int)= 0.00094526 Iteration 4 RMS(Cart)= 0.00008376 RMS(Int)= 0.00102832 Iteration 5 RMS(Cart)= 0.00004930 RMS(Int)= 0.00108120 Iteration 6 RMS(Cart)= 0.00002902 RMS(Int)= 0.00111349 Iteration 7 RMS(Cart)= 0.00001708 RMS(Int)= 0.00113287 Iteration 8 RMS(Cart)= 0.00001005 RMS(Int)= 0.00114439 Iteration 9 RMS(Cart)= 0.00000592 RMS(Int)= 0.00115121 Iteration 10 RMS(Cart)= 0.00000348 RMS(Int)= 0.00115524 Iteration 11 RMS(Cart)= 0.00000205 RMS(Int)= 0.00115762 Iteration 12 RMS(Cart)= 0.00000121 RMS(Int)= 0.00115902 Iteration 13 RMS(Cart)= 0.00000071 RMS(Int)= 0.00115984 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.006717 -0.326600 0.051812 2 6 0 0.003598 -0.005418 1.095709 3 6 0 1.426958 0.005416 1.664675 4 1 0 2.154007 0.326602 0.915527 5 1 0 -0.655980 -0.664598 1.663226 6 1 0 -0.437408 0.994616 1.117074 7 1 0 1.513582 0.664600 2.530475 8 1 0 1.731722 -0.994617 1.984153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092239 0.000000 3 C 2.183343 1.532904 0.000000 4 H 2.416900 2.183338 1.092238 0.000000 5 H 1.769871 1.091621 2.188048 3.072061 0.000000 6 H 1.750969 1.093166 2.180424 2.683710 1.760412 7 H 3.072061 2.188042 1.091621 1.769871 2.688101 8 H 2.683721 2.180426 1.093166 1.750972 2.431671 6 7 8 6 H 0.000000 7 H 2.431661 0.000000 8 H 3.068224 1.760413 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.8983096 19.8753934 19.8380313 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1565687054 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.75D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000183 0.001060 -0.000457 Rot= 1.000000 -0.000088 -0.000000 0.000221 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8570406308 A.U. after 6 cycles NFock= 6 Conv=0.24D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000308176 -0.002590708 0.000788767 2 6 0.000293892 0.003738969 -0.000768331 3 6 0.000316788 -0.003738973 -0.000759338 4 1 -0.000320554 0.002590758 0.000783620 5 1 -0.000097818 0.000075922 0.000120837 6 1 0.000131492 -0.000034737 -0.000133107 7 1 -0.000012235 -0.000075960 0.000154857 8 1 -0.000003390 0.000034730 -0.000187304 ------------------------------------------------------------------- Cartesian Forces: Max 0.003738973 RMS 0.001358669 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002111619 RMS 0.000625595 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 74 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01301 0.05265 0.05339 0.05418 0.15975 Eigenvalues --- 0.16000 0.16000 0.16000 0.16026 0.16737 Eigenvalues --- 0.28246 0.34624 0.34636 0.34636 0.34636 Eigenvalues --- 0.34639 0.356491000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.83274566D-06 EMin= 1.30106124D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00292161 RMS(Int)= 0.00000682 Iteration 2 RMS(Cart)= 0.00000669 RMS(Int)= 0.00000154 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000154 Iteration 1 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000073 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06403 0.00001 0.00000 0.00003 0.00003 2.06406 R2 2.89677 -0.00003 0.00000 -0.00030 -0.00030 2.89647 R3 2.06287 0.00008 0.00000 0.00004 0.00004 2.06291 R4 2.06578 -0.00009 0.00000 0.00001 0.00001 2.06579 R5 2.06403 0.00001 0.00000 0.00003 0.00003 2.06406 R6 2.06287 0.00008 0.00000 0.00004 0.00004 2.06291 R7 2.06578 -0.00009 0.00000 0.00001 0.00001 2.06579 A1 1.94506 0.00001 0.00000 -0.00009 -0.00009 1.94497 A2 1.88978 -0.00068 0.00000 0.00275 0.00275 1.89252 A3 1.85863 0.00071 0.00000 -0.00267 -0.00267 1.85596 A4 1.95233 -0.00032 0.00000 0.00139 0.00139 1.95372 A5 1.94000 0.00029 0.00000 -0.00156 -0.00156 1.93844 A6 1.87391 0.00002 0.00000 0.00010 0.00010 1.87401 A7 1.94505 0.00001 0.00000 -0.00009 -0.00009 1.94496 A8 1.95232 -0.00032 0.00000 0.00139 0.00139 1.95371 A9 1.94000 0.00029 0.00000 -0.00156 -0.00156 1.93844 A10 1.88978 -0.00068 0.00000 0.00275 0.00275 1.89253 A11 1.85864 0.00071 0.00000 -0.00267 -0.00267 1.85596 A12 1.87391 0.00002 0.00000 0.00010 0.00010 1.87401 D1 0.63704 0.00211 0.00000 0.00000 0.00000 0.63704 D2 2.75539 0.00101 0.00000 0.00446 0.00446 2.75985 D3 -1.43329 0.00102 0.00000 0.00445 0.00445 -1.42884 D4 2.75540 0.00101 0.00000 0.00446 0.00446 2.75985 D5 -1.40944 -0.00009 0.00000 0.00891 0.00891 -1.40053 D6 0.68507 -0.00008 0.00000 0.00890 0.00890 0.69397 D7 -1.43328 0.00102 0.00000 0.00445 0.00445 -1.42883 D8 0.68507 -0.00008 0.00000 0.00890 0.00890 0.69397 D9 2.77958 -0.00007 0.00000 0.00890 0.00889 2.78847 Item Value Threshold Converged? Maximum Force 0.000121 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.007006 0.001800 NO RMS Displacement 0.002922 0.001200 NO Predicted change in Energy=-2.928374D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.006301 -0.328222 0.052440 2 6 0 0.003503 -0.006476 1.096183 3 6 0 1.426700 0.006475 1.665083 4 1 0 2.153273 0.328224 0.915695 5 1 0 -0.657499 -0.662426 1.665823 6 1 0 -0.435703 0.994431 1.113580 7 1 0 1.512892 0.662428 2.533403 8 1 0 1.732895 -0.994431 1.980445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092253 0.000000 3 C 2.183147 1.532744 0.000000 4 H 2.416586 2.183142 1.092252 0.000000 5 H 1.771654 1.091643 2.188907 3.073193 0.000000 6 H 1.749233 1.093170 2.179165 2.680631 1.760495 7 H 3.073193 2.188901 1.091643 1.771654 2.686732 8 H 2.680642 2.179167 1.093170 1.749237 2.433762 6 7 8 6 H 0.000000 7 H 2.433751 0.000000 8 H 3.067547 1.760496 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.8921360 19.8828273 19.8383562 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1585482621 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.75D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000185 -0.000987 0.000463 Rot= 1.000000 0.000082 -0.000000 -0.000206 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8570435515 A.U. after 6 cycles NFock= 6 Conv=0.30D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000330824 -0.002867419 0.000887231 2 6 0.000320587 0.004360937 -0.000892605 3 6 0.000383090 -0.004360936 -0.000867770 4 1 -0.000372009 0.002867456 0.000870576 5 1 -0.000000897 0.000000763 -0.000000222 6 1 -0.000001374 -0.000000689 0.000000994 7 1 0.000000995 -0.000000796 0.000000347 8 1 0.000000433 0.000000684 0.000001449 ------------------------------------------------------------------- Cartesian Forces: Max 0.004360937 RMS 0.001555530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002387025 RMS 0.000703289 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 74 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.92D-06 DEPred=-2.93D-06 R= 9.97D-01 TightC=F SS= 1.41D+00 RLast= 2.08D-02 DXNew= 5.0454D-01 6.2542D-02 Trust test= 9.97D-01 RLast= 2.08D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01305 0.05250 0.05339 0.05434 0.15972 Eigenvalues --- 0.16000 0.16000 0.16000 0.16026 0.16737 Eigenvalues --- 0.28247 0.34625 0.34636 0.34636 0.34636 Eigenvalues --- 0.34639 0.356471000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.30529329D-02 Quartic linear search produced a step of -0.00040. Iteration 1 RMS(Cart)= 0.00001390 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06406 -0.00000 -0.00000 -0.00000 -0.00000 2.06406 R2 2.89647 0.00000 0.00000 0.00000 0.00000 2.89647 R3 2.06291 -0.00000 -0.00000 -0.00000 -0.00000 2.06291 R4 2.06579 -0.00000 -0.00000 -0.00000 -0.00000 2.06579 R5 2.06406 -0.00000 -0.00000 -0.00000 -0.00000 2.06406 R6 2.06291 -0.00000 -0.00000 -0.00000 -0.00000 2.06291 R7 2.06579 -0.00000 -0.00000 -0.00000 -0.00000 2.06579 A1 1.94497 -0.00001 0.00000 0.00002 0.00002 1.94499 A2 1.89252 -0.00078 -0.00000 -0.00000 -0.00001 1.89252 A3 1.85596 0.00082 0.00000 -0.00000 -0.00000 1.85595 A4 1.95372 -0.00042 -0.00000 0.00000 -0.00000 1.95372 A5 1.93844 0.00043 0.00000 0.00000 0.00000 1.93844 A6 1.87401 0.00000 -0.00000 -0.00002 -0.00002 1.87399 A7 1.94496 -0.00001 0.00000 0.00002 0.00002 1.94499 A8 1.95371 -0.00042 -0.00000 0.00000 -0.00000 1.95371 A9 1.93844 0.00043 0.00000 0.00000 0.00000 1.93844 A10 1.89253 -0.00078 -0.00000 -0.00000 -0.00001 1.89252 A11 1.85596 0.00082 0.00000 -0.00000 -0.00000 1.85596 A12 1.87401 0.00000 -0.00000 -0.00002 -0.00002 1.87399 D1 0.63704 0.00239 -0.00000 0.00000 0.00000 0.63704 D2 2.75985 0.00107 -0.00000 0.00001 0.00001 2.75986 D3 -1.42884 0.00109 -0.00000 -0.00001 -0.00001 -1.42885 D4 2.75985 0.00107 -0.00000 0.00001 0.00001 2.75986 D5 -1.40053 -0.00024 -0.00000 0.00002 0.00002 -1.40051 D6 0.69397 -0.00023 -0.00000 0.00000 -0.00000 0.69397 D7 -1.42883 0.00109 -0.00000 -0.00001 -0.00001 -1.42885 D8 0.69397 -0.00023 -0.00000 -0.00000 -0.00000 0.69397 D9 2.78847 -0.00022 -0.00000 -0.00002 -0.00003 2.78844 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000044 0.001800 YES RMS Displacement 0.000014 0.001200 YES Predicted change in Energy=-7.219996D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0923 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5327 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0916 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0932 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0923 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0916 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0932 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.4386 -DE/DX = 0.0 ! ! A2 A(1,2,5) 108.4336 -DE/DX = -0.0008 ! ! A3 A(1,2,6) 106.3384 -DE/DX = 0.0008 ! ! A4 A(3,2,5) 111.9397 -DE/DX = -0.0004 ! ! A5 A(3,2,6) 111.0642 -DE/DX = 0.0004 ! ! A6 A(5,2,6) 107.3728 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.4382 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.9393 -DE/DX = -0.0004 ! ! A9 A(2,3,8) 111.0644 -DE/DX = 0.0004 ! ! A10 A(4,3,7) 108.4338 -DE/DX = -0.0008 ! ! A11 A(4,3,8) 106.3388 -DE/DX = 0.0008 ! ! A12 A(7,3,8) 107.3728 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 36.4998 -DE/DX = 0.0024 ! ! D2 D(1,2,3,7) 158.1276 -DE/DX = 0.0011 ! ! D3 D(1,2,3,8) -81.8665 -DE/DX = 0.0011 ! ! D4 D(5,2,3,4) 158.128 -DE/DX = 0.0011 ! ! D5 D(5,2,3,7) -80.2443 -DE/DX = -0.0002 ! ! D6 D(5,2,3,8) 39.7617 -DE/DX = -0.0002 ! ! D7 D(6,2,3,4) -81.8661 -DE/DX = 0.0011 ! ! D8 D(6,2,3,7) 39.7617 -DE/DX = -0.0002 ! ! D9 D(6,2,3,8) 159.7676 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00069823 RMS(Int)= 0.00126566 Iteration 2 RMS(Cart)= 0.00000153 RMS(Int)= 0.00126566 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126566 Iteration 1 RMS(Cart)= 0.00041100 RMS(Int)= 0.00074477 Iteration 2 RMS(Cart)= 0.00024195 RMS(Int)= 0.00083006 Iteration 3 RMS(Cart)= 0.00014243 RMS(Int)= 0.00094533 Iteration 4 RMS(Cart)= 0.00008384 RMS(Int)= 0.00102841 Iteration 5 RMS(Cart)= 0.00004935 RMS(Int)= 0.00108130 Iteration 6 RMS(Cart)= 0.00002905 RMS(Int)= 0.00111360 Iteration 7 RMS(Cart)= 0.00001710 RMS(Int)= 0.00113298 Iteration 8 RMS(Cart)= 0.00001006 RMS(Int)= 0.00114451 Iteration 9 RMS(Cart)= 0.00000592 RMS(Int)= 0.00115133 Iteration 10 RMS(Cart)= 0.00000349 RMS(Int)= 0.00115536 Iteration 11 RMS(Cart)= 0.00000205 RMS(Int)= 0.00115774 Iteration 12 RMS(Cart)= 0.00000121 RMS(Int)= 0.00115914 Iteration 13 RMS(Cart)= 0.00000071 RMS(Int)= 0.00115997 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.007062 -0.330708 0.053127 2 6 0 0.003671 -0.005341 1.095738 3 6 0 1.426885 0.005339 1.664645 4 1 0 2.153350 0.330710 0.916717 5 1 0 -0.656842 -0.661420 1.665796 6 1 0 -0.435749 0.995469 1.113372 7 1 0 1.512436 0.661422 2.532931 8 1 0 1.733072 -0.995469 1.980326 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092253 0.000000 3 C 2.183145 1.532745 0.000000 4 H 2.418809 2.183140 1.092252 0.000000 5 H 1.769827 1.091643 2.187805 3.072885 0.000000 6 H 1.751182 1.093170 2.180290 2.680300 1.760493 7 H 3.072885 2.187799 1.091643 1.769827 2.684698 8 H 2.680311 2.180293 1.093170 1.751185 2.433559 6 7 8 6 H 0.000000 7 H 2.433548 0.000000 8 H 3.069076 1.760494 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.8907922 19.8791786 19.8419126 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1584207588 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.75D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000185 0.001058 -0.000463 Rot= 1.000000 -0.000088 -0.000000 0.000221 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8570909651 A.U. after 6 cycles NFock= 6 Conv=0.24D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000309136 -0.002554799 0.000789005 2 6 0.000294652 0.003684406 -0.000768580 3 6 0.000316406 -0.003684411 -0.000760036 4 1 -0.000320017 0.002554847 0.000784465 5 1 -0.000097637 0.000076434 0.000120547 6 1 0.000131469 -0.000035499 -0.000132843 7 1 -0.000012174 -0.000076469 0.000154528 8 1 -0.000003563 0.000035492 -0.000187086 ------------------------------------------------------------------- Cartesian Forces: Max 0.003684411 RMS 0.001340513 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002084782 RMS 0.000617753 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 75 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01305 0.05267 0.05340 0.05417 0.15975 Eigenvalues --- 0.16000 0.16000 0.16000 0.16027 0.16737 Eigenvalues --- 0.28247 0.34625 0.34636 0.34636 0.34636 Eigenvalues --- 0.34639 0.356471000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.80730826D-06 EMin= 1.30514305D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00291111 RMS(Int)= 0.00000677 Iteration 2 RMS(Cart)= 0.00000664 RMS(Int)= 0.00000153 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000153 Iteration 1 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000073 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06406 0.00001 0.00000 0.00003 0.00003 2.06409 R2 2.89647 -0.00003 0.00000 -0.00030 -0.00030 2.89617 R3 2.06291 0.00008 0.00000 0.00004 0.00004 2.06295 R4 2.06579 -0.00009 0.00000 0.00001 0.00001 2.06580 R5 2.06406 0.00001 0.00000 0.00003 0.00003 2.06408 R6 2.06291 0.00008 0.00000 0.00004 0.00004 2.06295 R7 2.06579 -0.00009 0.00000 0.00001 0.00001 2.06580 A1 1.94496 0.00001 0.00000 -0.00009 -0.00009 1.94488 A2 1.88966 -0.00067 0.00000 0.00274 0.00273 1.89240 A3 1.85893 0.00070 0.00000 -0.00266 -0.00266 1.85627 A4 1.95216 -0.00032 0.00000 0.00139 0.00138 1.95355 A5 1.94000 0.00029 0.00000 -0.00156 -0.00156 1.93845 A6 1.87401 0.00002 0.00000 0.00010 0.00010 1.87410 A7 1.94496 0.00001 0.00000 -0.00009 -0.00009 1.94487 A8 1.95215 -0.00032 0.00000 0.00139 0.00138 1.95354 A9 1.94001 0.00029 0.00000 -0.00156 -0.00156 1.93845 A10 1.88967 -0.00067 0.00000 0.00274 0.00273 1.89240 A11 1.85894 0.00070 0.00000 -0.00266 -0.00266 1.85628 A12 1.87401 0.00002 0.00000 0.00010 0.00010 1.87410 D1 0.64577 0.00208 0.00000 0.00000 0.00000 0.64577 D2 2.76378 0.00100 0.00000 0.00444 0.00444 2.76822 D3 -1.42488 0.00101 0.00000 0.00443 0.00443 -1.42045 D4 2.76379 0.00100 0.00000 0.00444 0.00444 2.76823 D5 -1.40138 -0.00009 0.00000 0.00888 0.00888 -1.39250 D6 0.69314 -0.00008 0.00000 0.00887 0.00887 0.70201 D7 -1.42488 0.00101 0.00000 0.00443 0.00443 -1.42045 D8 0.69314 -0.00008 0.00000 0.00887 0.00887 0.70201 D9 2.78766 -0.00007 0.00000 0.00886 0.00886 2.79652 Item Value Threshold Converged? Maximum Force 0.000122 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.006980 0.001800 NO RMS Displacement 0.002912 0.001200 NO Predicted change in Energy=-2.915531D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.006646 -0.332323 0.053759 2 6 0 0.003574 -0.006394 1.096214 3 6 0 1.426627 0.006392 1.665057 4 1 0 2.152613 0.332325 0.916888 5 1 0 -0.658358 -0.659244 1.668370 6 1 0 -0.434048 0.995268 1.109890 7 1 0 1.511759 0.659246 2.535841 8 1 0 1.734240 -0.995269 1.976632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092267 0.000000 3 C 2.182953 1.532588 0.000000 4 H 2.418502 2.182947 1.092266 0.000000 5 H 1.771603 1.091664 2.188663 3.074003 0.000000 6 H 1.749453 1.093173 2.179036 2.677231 1.760576 7 H 3.074003 2.188658 1.091664 1.771603 2.683344 8 H 2.677242 2.179039 1.093174 1.749456 2.435665 6 7 8 6 H 0.000000 7 H 2.435655 0.000000 8 H 3.068380 1.760577 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.8846959 19.8865844 19.8421630 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1603737599 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.75D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000186 -0.000982 0.000466 Rot= 1.000000 0.000082 -0.000000 -0.000205 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8570938731 A.U. after 6 cycles NFock= 6 Conv=0.30D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000331831 -0.002829661 0.000888168 2 6 0.000321846 0.004303309 -0.000893425 3 6 0.000382740 -0.004303308 -0.000869225 4 1 -0.000371922 0.002829695 0.000871962 5 1 -0.000000885 0.000000759 -0.000000230 6 1 -0.000001355 -0.000000684 0.000000975 7 1 0.000000983 -0.000000791 0.000000340 8 1 0.000000425 0.000000679 0.000001434 ------------------------------------------------------------------- Cartesian Forces: Max 0.004303309 RMS 0.001536399 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002358965 RMS 0.000695046 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 75 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.91D-06 DEPred=-2.92D-06 R= 9.97D-01 TightC=F SS= 1.41D+00 RLast= 2.08D-02 DXNew= 5.0454D-01 6.2302D-02 Trust test= 9.97D-01 RLast= 2.08D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01309 0.05252 0.05340 0.05433 0.15972 Eigenvalues --- 0.16000 0.16000 0.16000 0.16027 0.16737 Eigenvalues --- 0.28247 0.34625 0.34636 0.34636 0.34636 Eigenvalues --- 0.34639 0.356451000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.30932583D-02 Quartic linear search produced a step of -0.00036. Iteration 1 RMS(Cart)= 0.00001370 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06409 -0.00000 -0.00000 -0.00000 -0.00000 2.06409 R2 2.89617 0.00000 0.00000 0.00000 0.00000 2.89617 R3 2.06295 -0.00000 -0.00000 -0.00000 -0.00000 2.06295 R4 2.06580 -0.00000 -0.00000 -0.00000 -0.00000 2.06580 R5 2.06408 -0.00000 -0.00000 -0.00000 -0.00000 2.06408 R6 2.06295 -0.00000 -0.00000 -0.00000 -0.00000 2.06295 R7 2.06580 -0.00000 -0.00000 -0.00000 -0.00000 2.06580 A1 1.94488 -0.00001 0.00000 0.00002 0.00002 1.94490 A2 1.89240 -0.00077 -0.00000 -0.00000 -0.00001 1.89239 A3 1.85627 0.00081 0.00000 -0.00000 -0.00000 1.85627 A4 1.95355 -0.00042 -0.00000 0.00000 -0.00000 1.95355 A5 1.93845 0.00042 0.00000 0.00000 0.00000 1.93845 A6 1.87410 0.00000 -0.00000 -0.00002 -0.00002 1.87408 A7 1.94487 -0.00001 0.00000 0.00002 0.00002 1.94489 A8 1.95354 -0.00042 -0.00000 0.00000 -0.00000 1.95354 A9 1.93845 0.00042 0.00000 0.00000 0.00000 1.93845 A10 1.89240 -0.00077 -0.00000 -0.00000 -0.00001 1.89240 A11 1.85628 0.00081 0.00000 -0.00000 -0.00000 1.85627 A12 1.87410 0.00000 -0.00000 -0.00002 -0.00002 1.87408 D1 0.64577 0.00236 -0.00000 0.00000 0.00000 0.64577 D2 2.76822 0.00106 -0.00000 0.00001 0.00001 2.76823 D3 -1.42045 0.00107 -0.00000 -0.00001 -0.00001 -1.42046 D4 2.76823 0.00106 -0.00000 0.00001 0.00001 2.76824 D5 -1.39250 -0.00024 -0.00000 0.00002 0.00002 -1.39248 D6 0.70201 -0.00022 -0.00000 -0.00000 -0.00000 0.70201 D7 -1.42045 0.00107 -0.00000 -0.00001 -0.00001 -1.42046 D8 0.70201 -0.00022 -0.00000 -0.00000 -0.00000 0.70201 D9 2.79652 -0.00021 -0.00000 -0.00002 -0.00003 2.79649 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000043 0.001800 YES RMS Displacement 0.000014 0.001200 YES Predicted change in Energy=-7.143039D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0923 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5326 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0917 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0932 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0923 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0917 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0932 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.4332 -DE/DX = 0.0 ! ! A2 A(1,2,5) 108.4265 -DE/DX = -0.0008 ! ! A3 A(1,2,6) 106.3564 -DE/DX = 0.0008 ! ! A4 A(3,2,5) 111.9299 -DE/DX = -0.0004 ! ! A5 A(3,2,6) 111.0648 -DE/DX = 0.0004 ! ! A6 A(5,2,6) 107.3781 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.4328 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.9295 -DE/DX = -0.0004 ! ! A9 A(2,3,8) 111.065 -DE/DX = 0.0004 ! ! A10 A(4,3,7) 108.4266 -DE/DX = -0.0008 ! ! A11 A(4,3,8) 106.3568 -DE/DX = 0.0008 ! ! A12 A(7,3,8) 107.3782 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 36.9998 -DE/DX = 0.0024 ! ! D2 D(1,2,3,7) 158.6076 -DE/DX = 0.0011 ! ! D3 D(1,2,3,8) -81.3859 -DE/DX = 0.0011 ! ! D4 D(5,2,3,4) 158.6079 -DE/DX = 0.0011 ! ! D5 D(5,2,3,7) -79.7844 -DE/DX = -0.0002 ! ! D6 D(5,2,3,8) 40.2222 -DE/DX = -0.0002 ! ! D7 D(6,2,3,4) -81.3855 -DE/DX = 0.0011 ! ! D8 D(6,2,3,7) 40.2222 -DE/DX = -0.0002 ! ! D9 D(6,2,3,8) 160.2288 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00069876 RMS(Int)= 0.00126569 Iteration 2 RMS(Cart)= 0.00000152 RMS(Int)= 0.00126569 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126569 Iteration 1 RMS(Cart)= 0.00041133 RMS(Int)= 0.00074483 Iteration 2 RMS(Cart)= 0.00024216 RMS(Int)= 0.00083012 Iteration 3 RMS(Cart)= 0.00014255 RMS(Int)= 0.00094540 Iteration 4 RMS(Cart)= 0.00008392 RMS(Int)= 0.00102849 Iteration 5 RMS(Cart)= 0.00004940 RMS(Int)= 0.00108139 Iteration 6 RMS(Cart)= 0.00002908 RMS(Int)= 0.00111370 Iteration 7 RMS(Cart)= 0.00001712 RMS(Int)= 0.00113309 Iteration 8 RMS(Cart)= 0.00001007 RMS(Int)= 0.00114462 Iteration 9 RMS(Cart)= 0.00000593 RMS(Int)= 0.00115145 Iteration 10 RMS(Cart)= 0.00000349 RMS(Int)= 0.00115548 Iteration 11 RMS(Cart)= 0.00000205 RMS(Int)= 0.00115786 Iteration 12 RMS(Cart)= 0.00000121 RMS(Int)= 0.00115926 Iteration 13 RMS(Cart)= 0.00000071 RMS(Int)= 0.00116009 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.007417 -0.334805 0.054455 2 6 0 0.003744 -0.005260 1.095764 3 6 0 1.426814 0.005258 1.664614 4 1 0 2.152692 0.334807 0.917924 5 1 0 -0.657695 -0.658240 1.668342 6 1 0 -0.434094 0.996305 1.109678 7 1 0 1.511298 0.658242 2.535363 8 1 0 1.734419 -0.996305 1.976510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092268 0.000000 3 C 2.182950 1.532589 0.000000 4 H 2.420750 2.182945 1.092266 0.000000 5 H 1.769775 1.091664 2.187561 3.073686 0.000000 6 H 1.751400 1.093173 2.180162 2.676903 1.760574 7 H 3.073685 2.187556 1.091664 1.769775 2.681303 8 H 2.676914 2.180165 1.093174 1.751404 2.435460 6 7 8 6 H 0.000000 7 H 2.435450 0.000000 8 H 3.069909 1.760575 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.8833707 19.8828906 19.8457625 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1602470235 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.75D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000188 0.001057 -0.000469 Rot= 1.000000 -0.000088 -0.000000 0.000221 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8571406925 A.U. after 6 cycles NFock= 6 Conv=0.24D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000309786 -0.002517200 0.000788417 2 6 0.000295100 0.003627276 -0.000768009 3 6 0.000315683 -0.003627282 -0.000759924 4 1 -0.000319135 0.002517247 0.000784500 5 1 -0.000097458 0.000076944 0.000120258 6 1 0.000131441 -0.000036257 -0.000132579 7 1 -0.000012113 -0.000076978 0.000154201 8 1 -0.000003732 0.000036249 -0.000186864 ------------------------------------------------------------------- Cartesian Forces: Max 0.003627282 RMS 0.001321429 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002056499 RMS 0.000609487 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 76 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01309 0.05269 0.05341 0.05417 0.15975 Eigenvalues --- 0.16000 0.16000 0.16000 0.16028 0.16737 Eigenvalues --- 0.28247 0.34625 0.34636 0.34636 0.34636 Eigenvalues --- 0.34639 0.356451000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.78236950D-06 EMin= 1.30917160D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00290082 RMS(Int)= 0.00000672 Iteration 2 RMS(Cart)= 0.00000660 RMS(Int)= 0.00000151 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000151 Iteration 1 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000073 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06409 0.00001 0.00000 0.00003 0.00003 2.06411 R2 2.89617 -0.00003 0.00000 -0.00029 -0.00029 2.89588 R3 2.06295 0.00008 0.00000 0.00004 0.00004 2.06299 R4 2.06580 -0.00009 0.00000 0.00001 0.00001 2.06580 R5 2.06408 0.00001 0.00000 0.00003 0.00003 2.06411 R6 2.06295 0.00008 0.00000 0.00004 0.00004 2.06299 R7 2.06580 -0.00009 0.00000 0.00001 0.00001 2.06580 A1 1.94487 0.00001 0.00000 -0.00008 -0.00009 1.94478 A2 1.88954 -0.00067 0.00000 0.00273 0.00272 1.89226 A3 1.85925 0.00069 0.00000 -0.00265 -0.00265 1.85659 A4 1.95199 -0.00031 0.00000 0.00138 0.00138 1.95337 A5 1.94001 0.00028 0.00000 -0.00155 -0.00155 1.93846 A6 1.87410 0.00002 0.00000 0.00009 0.00010 1.87419 A7 1.94486 0.00001 0.00000 -0.00008 -0.00009 1.94478 A8 1.95198 -0.00031 0.00000 0.00138 0.00138 1.95336 A9 1.94002 0.00028 0.00000 -0.00155 -0.00155 1.93847 A10 1.88954 -0.00067 0.00000 0.00273 0.00272 1.89226 A11 1.85925 0.00069 0.00000 -0.00265 -0.00265 1.85660 A12 1.87410 0.00002 0.00000 0.00009 0.00010 1.87420 D1 0.65449 0.00206 0.00000 0.00000 0.00000 0.65450 D2 2.77216 0.00099 0.00000 0.00442 0.00442 2.77658 D3 -1.41650 0.00099 0.00000 0.00441 0.00441 -1.41208 D4 2.77217 0.00099 0.00000 0.00442 0.00442 2.77659 D5 -1.39335 -0.00008 0.00000 0.00884 0.00884 -1.38451 D6 0.70118 -0.00008 0.00000 0.00884 0.00884 0.71001 D7 -1.41649 0.00099 0.00000 0.00441 0.00441 -1.41207 D8 0.70118 -0.00008 0.00000 0.00884 0.00884 0.71001 D9 2.79571 -0.00007 0.00000 0.00883 0.00883 2.80453 Item Value Threshold Converged? Maximum Force 0.000122 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.006955 0.001800 NO RMS Displacement 0.002901 0.001200 NO Predicted change in Energy=-2.902930D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.007003 -0.336412 0.055091 2 6 0 0.003645 -0.006308 1.096243 3 6 0 1.426556 0.006306 1.665029 4 1 0 2.151953 0.336414 0.918099 5 1 0 -0.659209 -0.656060 1.670894 6 1 0 -0.432399 0.996089 1.106210 7 1 0 1.510635 0.656062 2.538256 8 1 0 1.735582 -0.996089 1.972829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092281 0.000000 3 C 2.182761 1.532434 0.000000 4 H 2.420448 2.182756 1.092280 0.000000 5 H 1.771544 1.091686 2.188420 3.074791 0.000000 6 H 1.749678 1.093176 2.178914 2.673843 1.760656 7 H 3.074790 2.188414 1.091686 1.771545 2.679963 8 H 2.673854 2.178917 1.093176 1.749681 2.437583 6 7 8 6 H 0.000000 7 H 2.437572 0.000000 8 H 3.069193 1.760657 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.8773550 19.8902660 19.8459367 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1621724917 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.75D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000187 -0.000977 0.000469 Rot= 1.000000 0.000082 -0.000000 -0.000204 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8571435880 A.U. after 6 cycles NFock= 6 Conv=0.30D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000332524 -0.002790242 0.000888273 2 6 0.000322800 0.004243166 -0.000893407 3 6 0.000382034 -0.004243164 -0.000869864 4 1 -0.000371487 0.002790274 0.000872528 5 1 -0.000000873 0.000000755 -0.000000237 6 1 -0.000001336 -0.000000678 0.000000957 7 1 0.000000969 -0.000000785 0.000000332 8 1 0.000000417 0.000000674 0.000001419 ------------------------------------------------------------------- Cartesian Forces: Max 0.004243166 RMS 0.001516354 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002329482 RMS 0.000686382 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 76 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.90D-06 DEPred=-2.90D-06 R= 9.97D-01 TightC=F SS= 1.41D+00 RLast= 2.07D-02 DXNew= 5.0454D-01 6.2066D-02 Trust test= 9.97D-01 RLast= 2.07D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01313 0.05254 0.05341 0.05433 0.15972 Eigenvalues --- 0.16000 0.16000 0.16000 0.16028 0.16737 Eigenvalues --- 0.28248 0.34625 0.34636 0.34636 0.34636 Eigenvalues --- 0.34639 0.356441000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.31330326D-02 Quartic linear search produced a step of -0.00033. Iteration 1 RMS(Cart)= 0.00001350 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06411 -0.00000 -0.00000 -0.00000 -0.00000 2.06411 R2 2.89588 0.00000 0.00000 0.00000 0.00000 2.89588 R3 2.06299 -0.00000 -0.00000 -0.00000 -0.00000 2.06299 R4 2.06580 -0.00000 -0.00000 -0.00000 -0.00000 2.06580 R5 2.06411 -0.00000 -0.00000 -0.00000 -0.00000 2.06411 R6 2.06299 -0.00000 -0.00000 -0.00000 -0.00000 2.06299 R7 2.06580 -0.00000 -0.00000 -0.00000 -0.00000 2.06580 A1 1.94478 -0.00001 0.00000 0.00002 0.00002 1.94481 A2 1.89226 -0.00076 -0.00000 -0.00000 -0.00001 1.89226 A3 1.85659 0.00080 0.00000 -0.00000 -0.00000 1.85659 A4 1.95337 -0.00041 -0.00000 0.00000 0.00000 1.95337 A5 1.93846 0.00042 0.00000 0.00000 0.00000 1.93846 A6 1.87419 0.00000 -0.00000 -0.00002 -0.00002 1.87418 A7 1.94478 -0.00001 0.00000 0.00002 0.00002 1.94480 A8 1.95336 -0.00041 -0.00000 0.00000 0.00000 1.95336 A9 1.93847 0.00042 0.00000 0.00000 0.00000 1.93847 A10 1.89226 -0.00076 -0.00000 -0.00000 -0.00001 1.89226 A11 1.85660 0.00080 0.00000 -0.00000 -0.00000 1.85660 A12 1.87420 0.00000 -0.00000 -0.00002 -0.00002 1.87418 D1 0.65450 0.00233 -0.00000 0.00000 0.00000 0.65450 D2 2.77658 0.00105 -0.00000 0.00001 0.00001 2.77659 D3 -1.41208 0.00106 -0.00000 -0.00001 -0.00001 -1.41209 D4 2.77659 0.00105 -0.00000 0.00001 0.00001 2.77660 D5 -1.38451 -0.00023 -0.00000 0.00002 0.00002 -1.38449 D6 0.71001 -0.00022 -0.00000 -0.00000 -0.00000 0.71001 D7 -1.41207 0.00106 -0.00000 -0.00001 -0.00001 -1.41209 D8 0.71001 -0.00022 -0.00000 -0.00000 -0.00000 0.71001 D9 2.80453 -0.00021 -0.00000 -0.00002 -0.00003 2.80451 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000043 0.001800 YES RMS Displacement 0.000014 0.001200 YES Predicted change in Energy=-7.061648D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0923 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5324 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0917 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0932 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0923 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0917 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0932 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.4279 -DE/DX = 0.0 ! ! A2 A(1,2,5) 108.4186 -DE/DX = -0.0008 ! ! A3 A(1,2,6) 106.3749 -DE/DX = 0.0008 ! ! A4 A(3,2,5) 111.9199 -DE/DX = -0.0004 ! ! A5 A(3,2,6) 111.0657 -DE/DX = 0.0004 ! ! A6 A(5,2,6) 107.3835 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.4275 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.9195 -DE/DX = -0.0004 ! ! A9 A(2,3,8) 111.0659 -DE/DX = 0.0004 ! ! A10 A(4,3,7) 108.4188 -DE/DX = -0.0008 ! ! A11 A(4,3,8) 106.3753 -DE/DX = 0.0008 ! ! A12 A(7,3,8) 107.3836 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 37.4998 -DE/DX = 0.0023 ! ! D2 D(1,2,3,7) 159.0865 -DE/DX = 0.001 ! ! D3 D(1,2,3,8) -80.9063 -DE/DX = 0.0011 ! ! D4 D(5,2,3,4) 159.0869 -DE/DX = 0.001 ! ! D5 D(5,2,3,7) -79.3264 -DE/DX = -0.0002 ! ! D6 D(5,2,3,8) 40.6808 -DE/DX = -0.0002 ! ! D7 D(6,2,3,4) -80.9059 -DE/DX = 0.0011 ! ! D8 D(6,2,3,7) 40.6808 -DE/DX = -0.0002 ! ! D9 D(6,2,3,8) 160.688 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00069929 RMS(Int)= 0.00126572 Iteration 2 RMS(Cart)= 0.00000152 RMS(Int)= 0.00126572 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126572 Iteration 1 RMS(Cart)= 0.00041166 RMS(Int)= 0.00074488 Iteration 2 RMS(Cart)= 0.00024237 RMS(Int)= 0.00083018 Iteration 3 RMS(Cart)= 0.00014268 RMS(Int)= 0.00094547 Iteration 4 RMS(Cart)= 0.00008400 RMS(Int)= 0.00102857 Iteration 5 RMS(Cart)= 0.00004945 RMS(Int)= 0.00108149 Iteration 6 RMS(Cart)= 0.00002911 RMS(Int)= 0.00111381 Iteration 7 RMS(Cart)= 0.00001713 RMS(Int)= 0.00113320 Iteration 8 RMS(Cart)= 0.00001009 RMS(Int)= 0.00114474 Iteration 9 RMS(Cart)= 0.00000594 RMS(Int)= 0.00115157 Iteration 10 RMS(Cart)= 0.00000350 RMS(Int)= 0.00115560 Iteration 11 RMS(Cart)= 0.00000206 RMS(Int)= 0.00115798 Iteration 12 RMS(Cart)= 0.00000121 RMS(Int)= 0.00115938 Iteration 13 RMS(Cart)= 0.00000071 RMS(Int)= 0.00116021 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.007784 -0.338891 0.055797 2 6 0 0.003817 -0.005176 1.095787 3 6 0 1.426746 0.005174 1.664580 4 1 0 2.152033 0.338893 0.919149 5 1 0 -0.658539 -0.655057 1.670866 6 1 0 -0.432444 0.997125 1.105995 7 1 0 1.510170 0.655059 2.537773 8 1 0 1.735763 -0.997125 1.972704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092282 0.000000 3 C 2.182759 1.532435 0.000000 4 H 2.422720 2.182754 1.092280 0.000000 5 H 1.769715 1.091686 2.187317 3.074464 0.000000 6 H 1.751625 1.093176 2.180039 2.673518 1.760654 7 H 3.074463 2.187312 1.091686 1.769716 2.677915 8 H 2.673530 2.180042 1.093176 1.751628 2.437376 6 7 8 6 H 0.000000 7 H 2.437365 0.000000 8 H 3.070723 1.760655 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.8760494 19.8865275 19.8495791 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1620466034 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.75D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000190 0.001055 -0.000475 Rot= 1.000000 -0.000088 -0.000000 0.000220 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8571897831 A.U. after 6 cycles NFock= 6 Conv=0.24D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000310120 -0.002477951 0.000786993 2 6 0.000295230 0.003567641 -0.000766608 3 6 0.000314619 -0.003567647 -0.000758992 4 1 -0.000317906 0.002477997 0.000783711 5 1 -0.000097282 0.000077454 0.000119969 6 1 0.000131407 -0.000037009 -0.000132314 7 1 -0.000012051 -0.000077486 0.000153878 8 1 -0.000003897 0.000037001 -0.000186637 ------------------------------------------------------------------- Cartesian Forces: Max 0.003567647 RMS 0.001301436 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002026795 RMS 0.000600806 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 77 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01313 0.05271 0.05342 0.05417 0.15976 Eigenvalues --- 0.16000 0.16000 0.16000 0.16029 0.16736 Eigenvalues --- 0.28248 0.34625 0.34636 0.34636 0.34636 Eigenvalues --- 0.34639 0.356441000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.75793359D-06 EMin= 1.31314499D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00289074 RMS(Int)= 0.00000667 Iteration 2 RMS(Cart)= 0.00000655 RMS(Int)= 0.00000150 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000150 Iteration 1 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000073 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06411 0.00001 0.00000 0.00003 0.00003 2.06414 R2 2.89588 -0.00003 0.00000 -0.00029 -0.00029 2.89559 R3 2.06299 0.00008 0.00000 0.00004 0.00004 2.06303 R4 2.06580 -0.00009 0.00000 0.00000 0.00000 2.06581 R5 2.06411 0.00001 0.00000 0.00003 0.00003 2.06414 R6 2.06299 0.00008 0.00000 0.00004 0.00004 2.06303 R7 2.06580 -0.00009 0.00000 0.00000 0.00000 2.06581 A1 1.94478 0.00001 0.00000 -0.00008 -0.00008 1.94469 A2 1.88940 -0.00066 0.00000 0.00272 0.00271 1.89211 A3 1.85957 0.00068 0.00000 -0.00264 -0.00264 1.85692 A4 1.95182 -0.00031 0.00000 0.00138 0.00138 1.95319 A5 1.94003 0.00028 0.00000 -0.00155 -0.00155 1.93848 A6 1.87419 0.00002 0.00000 0.00009 0.00009 1.87429 A7 1.94477 0.00001 0.00000 -0.00008 -0.00008 1.94469 A8 1.95181 -0.00031 0.00000 0.00138 0.00138 1.95319 A9 1.94003 0.00028 0.00000 -0.00155 -0.00155 1.93849 A10 1.88940 -0.00066 0.00000 0.00272 0.00271 1.89212 A11 1.85958 0.00068 0.00000 -0.00264 -0.00264 1.85693 A12 1.87419 0.00002 0.00000 0.00009 0.00009 1.87429 D1 0.66322 0.00203 0.00000 0.00000 0.00000 0.66322 D2 2.78052 0.00097 0.00000 0.00440 0.00441 2.78493 D3 -1.40812 0.00098 0.00000 0.00440 0.00440 -1.40373 D4 2.78053 0.00097 0.00000 0.00441 0.00441 2.78493 D5 -1.38536 -0.00008 0.00000 0.00881 0.00881 -1.37655 D6 0.70918 -0.00007 0.00000 0.00880 0.00880 0.71799 D7 -1.40812 0.00098 0.00000 0.00440 0.00440 -1.40372 D8 0.70918 -0.00007 0.00000 0.00880 0.00880 0.71799 D9 2.80372 -0.00007 0.00000 0.00880 0.00879 2.81252 Item Value Threshold Converged? Maximum Force 0.000122 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.006931 0.001800 NO RMS Displacement 0.002891 0.001200 NO Predicted change in Energy=-2.890573D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.007371 -0.340489 0.056437 2 6 0 0.003716 -0.006219 1.096268 3 6 0 1.426488 0.006217 1.664998 4 1 0 2.151293 0.340492 0.919328 5 1 0 -0.660051 -0.652873 1.673397 6 1 0 -0.430755 0.996894 1.102539 7 1 0 1.509520 0.652875 2.540649 8 1 0 1.736922 -0.996894 1.969036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092295 0.000000 3 C 2.182573 1.532282 0.000000 4 H 2.422425 2.182568 1.092294 0.000000 5 H 1.771478 1.091708 2.188176 3.075556 0.000000 6 H 1.749908 1.093178 2.178796 2.670468 1.760734 7 H 3.075555 2.188170 1.091707 1.771479 2.676591 8 H 2.670480 2.178799 1.093178 1.749912 2.439515 6 7 8 6 H 0.000000 7 H 2.439503 0.000000 8 H 3.069989 1.760736 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.8701173 19.8938702 19.8496757 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1639435885 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.75D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000188 -0.000973 0.000472 Rot= 1.000000 0.000081 -0.000000 -0.000203 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8571926664 A.U. after 6 cycles NFock= 6 Conv=0.30D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000332896 -0.002749203 0.000887533 2 6 0.000323441 0.004180570 -0.000892543 3 6 0.000380971 -0.004180567 -0.000869673 4 1 -0.000370703 0.002749232 0.000872262 5 1 -0.000000860 0.000000750 -0.000000244 6 1 -0.000001317 -0.000000673 0.000000938 7 1 0.000000955 -0.000000779 0.000000324 8 1 0.000000409 0.000000669 0.000001403 ------------------------------------------------------------------- Cartesian Forces: Max 0.004180570 RMS 0.001495413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002298603 RMS 0.000677306 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 77 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.88D-06 DEPred=-2.89D-06 R= 9.97D-01 TightC=F SS= 1.41D+00 RLast= 2.06D-02 DXNew= 5.0454D-01 6.1834D-02 Trust test= 9.97D-01 RLast= 2.06D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01317 0.05256 0.05342 0.05433 0.15972 Eigenvalues --- 0.16000 0.16000 0.16000 0.16029 0.16736 Eigenvalues --- 0.28249 0.34625 0.34636 0.34636 0.34636 Eigenvalues --- 0.34639 0.356421000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.31722377D-02 Quartic linear search produced a step of -0.00030. Iteration 1 RMS(Cart)= 0.00001330 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06414 -0.00000 -0.00000 -0.00000 -0.00000 2.06414 R2 2.89559 0.00000 0.00000 0.00000 0.00000 2.89560 R3 2.06303 -0.00000 -0.00000 -0.00000 -0.00000 2.06303 R4 2.06581 -0.00000 -0.00000 -0.00000 -0.00000 2.06581 R5 2.06414 -0.00000 -0.00000 -0.00000 -0.00000 2.06414 R6 2.06303 -0.00000 -0.00000 -0.00000 -0.00000 2.06303 R7 2.06581 -0.00000 -0.00000 -0.00000 -0.00000 2.06581 A1 1.94469 -0.00001 0.00000 0.00002 0.00002 1.94472 A2 1.89211 -0.00075 -0.00000 -0.00000 -0.00001 1.89211 A3 1.85692 0.00079 0.00000 -0.00000 -0.00000 1.85692 A4 1.95319 -0.00041 -0.00000 0.00000 0.00000 1.95319 A5 1.93848 0.00041 0.00000 0.00000 0.00000 1.93849 A6 1.87429 0.00000 -0.00000 -0.00002 -0.00002 1.87427 A7 1.94469 -0.00001 0.00000 0.00002 0.00002 1.94471 A8 1.95319 -0.00041 -0.00000 0.00000 0.00000 1.95319 A9 1.93849 0.00041 0.00000 0.00000 0.00000 1.93849 A10 1.89212 -0.00075 -0.00000 -0.00000 -0.00001 1.89211 A11 1.85693 0.00079 0.00000 -0.00000 -0.00000 1.85693 A12 1.87429 0.00000 -0.00000 -0.00002 -0.00002 1.87427 D1 0.66322 0.00230 -0.00000 0.00000 0.00000 0.66322 D2 2.78493 0.00103 -0.00000 0.00001 0.00001 2.78494 D3 -1.40373 0.00105 -0.00000 -0.00001 -0.00001 -1.40374 D4 2.78493 0.00103 -0.00000 0.00001 0.00001 2.78494 D5 -1.37655 -0.00023 -0.00000 0.00002 0.00002 -1.37653 D6 0.71799 -0.00022 -0.00000 -0.00000 -0.00000 0.71798 D7 -1.40372 0.00105 -0.00000 -0.00001 -0.00001 -1.40373 D8 0.71799 -0.00022 -0.00000 -0.00000 -0.00000 0.71798 D9 2.81252 -0.00021 -0.00000 -0.00002 -0.00002 2.81249 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000042 0.001800 YES RMS Displacement 0.000013 0.001200 YES Predicted change in Energy=-6.975878D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0923 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5323 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0917 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0932 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0923 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0917 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0932 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.4227 -DE/DX = 0.0 ! ! A2 A(1,2,5) 108.4101 -DE/DX = -0.0008 ! ! A3 A(1,2,6) 106.3939 -DE/DX = 0.0008 ! ! A4 A(3,2,5) 111.9097 -DE/DX = -0.0004 ! ! A5 A(3,2,6) 111.0669 -DE/DX = 0.0004 ! ! A6 A(5,2,6) 107.3887 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.4224 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.9093 -DE/DX = -0.0004 ! ! A9 A(2,3,8) 111.0671 -DE/DX = 0.0004 ! ! A10 A(4,3,7) 108.4102 -DE/DX = -0.0008 ! ! A11 A(4,3,8) 106.3943 -DE/DX = 0.0008 ! ! A12 A(7,3,8) 107.3888 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 37.9998 -DE/DX = 0.0023 ! ! D2 D(1,2,3,7) 159.5646 -DE/DX = 0.001 ! ! D3 D(1,2,3,8) -80.4276 -DE/DX = 0.001 ! ! D4 D(5,2,3,4) 159.565 -DE/DX = 0.001 ! ! D5 D(5,2,3,7) -78.8702 -DE/DX = -0.0002 ! ! D6 D(5,2,3,8) 41.1376 -DE/DX = -0.0002 ! ! D7 D(6,2,3,4) -80.4272 -DE/DX = 0.001 ! ! D8 D(6,2,3,7) 41.1376 -DE/DX = -0.0002 ! ! D9 D(6,2,3,8) 161.1454 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00069983 RMS(Int)= 0.00126575 Iteration 2 RMS(Cart)= 0.00000152 RMS(Int)= 0.00126575 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126575 Iteration 1 RMS(Cart)= 0.00041200 RMS(Int)= 0.00074493 Iteration 2 RMS(Cart)= 0.00024257 RMS(Int)= 0.00083024 Iteration 3 RMS(Cart)= 0.00014281 RMS(Int)= 0.00094554 Iteration 4 RMS(Cart)= 0.00008408 RMS(Int)= 0.00102866 Iteration 5 RMS(Cart)= 0.00004950 RMS(Int)= 0.00108158 Iteration 6 RMS(Cart)= 0.00002914 RMS(Int)= 0.00111391 Iteration 7 RMS(Cart)= 0.00001715 RMS(Int)= 0.00113331 Iteration 8 RMS(Cart)= 0.00001010 RMS(Int)= 0.00114485 Iteration 9 RMS(Cart)= 0.00000594 RMS(Int)= 0.00115168 Iteration 10 RMS(Cart)= 0.00000350 RMS(Int)= 0.00115572 Iteration 11 RMS(Cart)= 0.00000206 RMS(Int)= 0.00115810 Iteration 12 RMS(Cart)= 0.00000121 RMS(Int)= 0.00115950 Iteration 13 RMS(Cart)= 0.00000071 RMS(Int)= 0.00116033 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.008162 -0.342965 0.057152 2 6 0 0.003890 -0.005088 1.095807 3 6 0 1.426679 0.005086 1.664544 4 1 0 2.151373 0.342967 0.920391 5 1 0 -0.659374 -0.651872 1.673368 6 1 0 -0.430800 0.997928 1.102320 7 1 0 1.509050 0.651874 2.540161 8 1 0 1.737105 -0.997928 1.968908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092296 0.000000 3 C 2.182571 1.532284 0.000000 4 H 2.424722 2.182566 1.092295 0.000000 5 H 1.769648 1.091708 2.187073 3.075219 0.000000 6 H 1.751854 1.093178 2.179921 2.670147 1.760733 7 H 3.075219 2.187067 1.091707 1.769648 2.674536 8 H 2.670158 2.179925 1.093178 1.751858 2.439305 6 7 8 6 H 0.000000 7 H 2.439294 0.000000 8 H 3.071518 1.760734 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.8688322 19.8900872 19.8533606 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1638186280 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.75D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000192 0.001054 -0.000481 Rot= 1.000000 -0.000088 -0.000000 0.000220 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8572382074 A.U. after 6 cycles NFock= 6 Conv=0.24D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000310132 -0.002437093 0.000784724 2 6 0.000295035 0.003505563 -0.000764368 3 6 0.000313212 -0.003505570 -0.000757227 4 1 -0.000316327 0.002437137 0.000782089 5 1 -0.000097109 0.000077964 0.000119683 6 1 0.000131368 -0.000037755 -0.000132050 7 1 -0.000011989 -0.000077994 0.000153557 8 1 -0.000004058 0.000037748 -0.000186407 ------------------------------------------------------------------- Cartesian Forces: Max 0.003505570 RMS 0.001280552 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001995698 RMS 0.000591718 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 78 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01317 0.05273 0.05342 0.05417 0.15976 Eigenvalues --- 0.16000 0.16000 0.16000 0.16030 0.16736 Eigenvalues --- 0.28249 0.34625 0.34636 0.34636 0.34636 Eigenvalues --- 0.34639 0.356421000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.73400405D-06 EMin= 1.31706144D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00288088 RMS(Int)= 0.00000663 Iteration 2 RMS(Cart)= 0.00000651 RMS(Int)= 0.00000149 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000149 Iteration 1 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000073 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06414 0.00001 0.00000 0.00003 0.00003 2.06417 R2 2.89560 -0.00003 0.00000 -0.00028 -0.00028 2.89531 R3 2.06303 0.00008 0.00000 0.00004 0.00004 2.06307 R4 2.06581 -0.00009 0.00000 0.00000 0.00000 2.06581 R5 2.06414 0.00001 0.00000 0.00003 0.00003 2.06416 R6 2.06303 0.00008 0.00000 0.00004 0.00004 2.06307 R7 2.06581 -0.00009 0.00000 0.00000 0.00000 2.06581 A1 1.94469 0.00001 0.00000 -0.00008 -0.00008 1.94461 A2 1.88925 -0.00065 0.00000 0.00271 0.00270 1.89195 A3 1.85990 0.00067 0.00000 -0.00263 -0.00263 1.85727 A4 1.95164 -0.00030 0.00000 0.00138 0.00137 1.95301 A5 1.94005 0.00027 0.00000 -0.00154 -0.00154 1.93851 A6 1.87428 0.00002 0.00000 0.00009 0.00009 1.87438 A7 1.94468 0.00001 0.00000 -0.00008 -0.00008 1.94460 A8 1.95163 -0.00030 0.00000 0.00137 0.00137 1.95300 A9 1.94005 0.00027 0.00000 -0.00154 -0.00154 1.93851 A10 1.88925 -0.00065 0.00000 0.00271 0.00270 1.89195 A11 1.85991 0.00067 0.00000 -0.00263 -0.00263 1.85727 A12 1.87429 0.00002 0.00000 0.00009 0.00009 1.87438 D1 0.67195 0.00200 0.00000 0.00000 0.00000 0.67195 D2 2.78887 0.00096 0.00000 0.00439 0.00439 2.79326 D3 -1.39977 0.00097 0.00000 0.00438 0.00438 -1.39539 D4 2.78887 0.00096 0.00000 0.00439 0.00439 2.79326 D5 -1.37739 -0.00008 0.00000 0.00878 0.00878 -1.36862 D6 0.71716 -0.00007 0.00000 0.00877 0.00877 0.72593 D7 -1.39976 0.00097 0.00000 0.00438 0.00438 -1.39538 D8 0.71716 -0.00007 0.00000 0.00877 0.00877 0.72593 D9 2.81171 -0.00007 0.00000 0.00876 0.00876 2.82047 Item Value Threshold Converged? Maximum Force 0.000122 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.006907 0.001800 NO RMS Displacement 0.002881 0.001200 NO Predicted change in Energy=-2.878462D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.007750 -0.344556 0.057795 2 6 0 0.003786 -0.006126 1.096290 3 6 0 1.426421 0.006124 1.664966 4 1 0 2.150631 0.344558 0.920574 5 1 0 -0.660883 -0.649684 1.675877 6 1 0 -0.429116 0.997682 1.098877 7 1 0 1.508413 0.649686 2.543019 8 1 0 1.738259 -0.997682 1.965254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092309 0.000000 3 C 2.182389 1.532133 0.000000 4 H 2.424433 2.182383 1.092308 0.000000 5 H 1.771405 1.091730 2.187931 3.076299 0.000000 6 H 1.750144 1.093179 2.178684 2.667107 1.760812 7 H 3.076298 2.187925 1.091729 1.771405 2.673228 8 H 2.667118 2.178687 1.093180 1.750147 2.441460 6 7 8 6 H 0.000000 7 H 2.441448 0.000000 8 H 3.070766 1.760813 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.8629867 19.8973951 19.8533781 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1656862071 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.75D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000190 -0.000968 0.000475 Rot= 1.000000 0.000081 -0.000000 -0.000202 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8572410787 A.U. after 6 cycles NFock= 6 Conv=0.30D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000332942 -0.002706584 0.000885942 2 6 0.000323765 0.004115582 -0.000890823 3 6 0.000379549 -0.004115579 -0.000868643 4 1 -0.000369568 0.002706611 0.000871155 5 1 -0.000000848 0.000000745 -0.000000251 6 1 -0.000001297 -0.000000667 0.000000918 7 1 0.000000940 -0.000000773 0.000000316 8 1 0.000000401 0.000000664 0.000001386 ------------------------------------------------------------------- Cartesian Forces: Max 0.004115582 RMS 0.001473595 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002266353 RMS 0.000667826 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 78 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.87D-06 DEPred=-2.88D-06 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 2.05D-02 DXNew= 5.0454D-01 6.1607D-02 Trust test= 9.98D-01 RLast= 2.05D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01321 0.05259 0.05343 0.05432 0.15973 Eigenvalues --- 0.16000 0.16000 0.16000 0.16030 0.16736 Eigenvalues --- 0.28250 0.34625 0.34636 0.34636 0.34636 Eigenvalues --- 0.34639 0.356401000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.32108561D-02 Quartic linear search produced a step of -0.00028. Iteration 1 RMS(Cart)= 0.00001309 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06417 -0.00000 -0.00000 -0.00000 -0.00000 2.06417 R2 2.89531 0.00000 0.00000 0.00000 0.00000 2.89532 R3 2.06307 -0.00000 -0.00000 -0.00000 -0.00000 2.06307 R4 2.06581 -0.00000 -0.00000 -0.00000 -0.00000 2.06581 R5 2.06416 -0.00000 -0.00000 -0.00000 -0.00000 2.06416 R6 2.06307 -0.00000 -0.00000 -0.00000 -0.00000 2.06307 R7 2.06581 -0.00000 -0.00000 -0.00000 -0.00000 2.06581 A1 1.94461 -0.00001 0.00000 0.00002 0.00002 1.94463 A2 1.89195 -0.00074 -0.00000 -0.00000 -0.00001 1.89195 A3 1.85727 0.00077 0.00000 -0.00000 -0.00000 1.85726 A4 1.95301 -0.00040 -0.00000 0.00000 0.00000 1.95301 A5 1.93851 0.00041 0.00000 0.00000 0.00000 1.93851 A6 1.87438 0.00000 -0.00000 -0.00002 -0.00002 1.87436 A7 1.94460 -0.00001 0.00000 0.00002 0.00002 1.94462 A8 1.95300 -0.00040 -0.00000 0.00000 0.00000 1.95300 A9 1.93851 0.00041 0.00000 0.00000 0.00000 1.93852 A10 1.89195 -0.00074 -0.00000 -0.00000 -0.00001 1.89195 A11 1.85727 0.00077 0.00000 -0.00000 -0.00000 1.85727 A12 1.87438 0.00000 -0.00000 -0.00002 -0.00002 1.87436 D1 0.67195 0.00227 -0.00000 0.00000 0.00000 0.67195 D2 2.79326 0.00102 -0.00000 0.00001 0.00001 2.79327 D3 -1.39539 0.00103 -0.00000 -0.00001 -0.00001 -1.39540 D4 2.79326 0.00102 -0.00000 0.00001 0.00001 2.79327 D5 -1.36862 -0.00023 -0.00000 0.00002 0.00002 -1.36860 D6 0.72593 -0.00022 -0.00000 -0.00000 -0.00000 0.72592 D7 -1.39538 0.00103 -0.00000 -0.00001 -0.00001 -1.39539 D8 0.72593 -0.00022 -0.00000 -0.00000 -0.00000 0.72592 D9 2.82047 -0.00020 -0.00000 -0.00002 -0.00002 2.82044 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000041 0.001800 YES RMS Displacement 0.000013 0.001200 YES Predicted change in Energy=-6.885780D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0923 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5321 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0917 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0932 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0923 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0917 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0932 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.4177 -DE/DX = 0.0 ! ! A2 A(1,2,5) 108.4009 -DE/DX = -0.0007 ! ! A3 A(1,2,6) 106.4135 -DE/DX = 0.0008 ! ! A4 A(3,2,5) 111.8993 -DE/DX = -0.0004 ! ! A5 A(3,2,6) 111.0684 -DE/DX = 0.0004 ! ! A6 A(5,2,6) 107.3939 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.4173 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.8988 -DE/DX = -0.0004 ! ! A9 A(2,3,8) 111.0686 -DE/DX = 0.0004 ! ! A10 A(4,3,7) 108.401 -DE/DX = -0.0007 ! ! A11 A(4,3,8) 106.4139 -DE/DX = 0.0008 ! ! A12 A(7,3,8) 107.3941 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 38.4998 -DE/DX = 0.0023 ! ! D2 D(1,2,3,7) 160.0418 -DE/DX = 0.001 ! ! D3 D(1,2,3,8) -79.9498 -DE/DX = 0.001 ! ! D4 D(5,2,3,4) 160.0422 -DE/DX = 0.001 ! ! D5 D(5,2,3,7) -78.4159 -DE/DX = -0.0002 ! ! D6 D(5,2,3,8) 41.5925 -DE/DX = -0.0002 ! ! D7 D(6,2,3,4) -79.9494 -DE/DX = 0.001 ! ! D8 D(6,2,3,7) 41.5925 -DE/DX = -0.0002 ! ! D9 D(6,2,3,8) 161.6009 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00070037 RMS(Int)= 0.00126578 Iteration 2 RMS(Cart)= 0.00000152 RMS(Int)= 0.00126578 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126578 Iteration 1 RMS(Cart)= 0.00041233 RMS(Int)= 0.00074498 Iteration 2 RMS(Cart)= 0.00024279 RMS(Int)= 0.00083029 Iteration 3 RMS(Cart)= 0.00014294 RMS(Int)= 0.00094561 Iteration 4 RMS(Cart)= 0.00008416 RMS(Int)= 0.00102874 Iteration 5 RMS(Cart)= 0.00004955 RMS(Int)= 0.00108167 Iteration 6 RMS(Cart)= 0.00002917 RMS(Int)= 0.00111401 Iteration 7 RMS(Cart)= 0.00001717 RMS(Int)= 0.00113341 Iteration 8 RMS(Cart)= 0.00001011 RMS(Int)= 0.00114496 Iteration 9 RMS(Cart)= 0.00000595 RMS(Int)= 0.00115179 Iteration 10 RMS(Cart)= 0.00000350 RMS(Int)= 0.00115583 Iteration 11 RMS(Cart)= 0.00000206 RMS(Int)= 0.00115822 Iteration 12 RMS(Cart)= 0.00000121 RMS(Int)= 0.00115962 Iteration 13 RMS(Cart)= 0.00000071 RMS(Int)= 0.00116045 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.008551 -0.347028 0.058520 2 6 0 0.003963 -0.004997 1.095823 3 6 0 1.426615 0.004995 1.664506 4 1 0 2.150712 0.347030 0.921651 5 1 0 -0.660200 -0.648684 1.675847 6 1 0 -0.429160 0.998715 1.098655 7 1 0 1.507939 0.648686 2.542527 8 1 0 1.738444 -0.998715 1.965123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092310 0.000000 3 C 2.182387 1.532135 0.000000 4 H 2.426753 2.182382 1.092308 0.000000 5 H 1.769574 1.091730 2.186829 3.075953 0.000000 6 H 1.752089 1.093179 2.179809 2.666789 1.760810 7 H 3.075952 2.186823 1.091729 1.769574 2.671166 8 H 2.666800 2.179812 1.093180 1.752093 2.441249 6 7 8 6 H 0.000000 7 H 2.441237 0.000000 8 H 3.072296 1.760812 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.8617229 19.8935679 19.8571053 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1655622536 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.75D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000195 0.001052 -0.000486 Rot= 1.000000 -0.000088 -0.000000 0.000220 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8572859364 A.U. after 6 cycles NFock= 6 Conv=0.25D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000309816 -0.002394666 0.000781601 2 6 0.000294510 0.003441105 -0.000761279 3 6 0.000311458 -0.003441111 -0.000754620 4 1 -0.000314396 0.002394709 0.000779621 5 1 -0.000096939 0.000078474 0.000119397 6 1 0.000131324 -0.000038497 -0.000131785 7 1 -0.000011926 -0.000078502 0.000153239 8 1 -0.000004215 0.000038489 -0.000186173 ------------------------------------------------------------------- Cartesian Forces: Max 0.003441111 RMS 0.001258796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001963233 RMS 0.000582230 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 79 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01321 0.05276 0.05343 0.05416 0.15976 Eigenvalues --- 0.16000 0.16000 0.16000 0.16031 0.16736 Eigenvalues --- 0.28250 0.34625 0.34636 0.34636 0.34636 Eigenvalues --- 0.34639 0.356401000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.71058444D-06 EMin= 1.32091921D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00287123 RMS(Int)= 0.00000658 Iteration 2 RMS(Cart)= 0.00000647 RMS(Int)= 0.00000148 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000148 Iteration 1 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000073 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06417 0.00001 0.00000 0.00003 0.00003 2.06419 R2 2.89532 -0.00003 0.00000 -0.00028 -0.00028 2.89504 R3 2.06307 0.00008 0.00000 0.00004 0.00004 2.06311 R4 2.06581 -0.00009 0.00000 0.00000 0.00000 2.06581 R5 2.06416 0.00001 0.00000 0.00003 0.00003 2.06419 R6 2.06307 0.00008 0.00000 0.00004 0.00004 2.06311 R7 2.06581 -0.00009 0.00000 0.00000 0.00000 2.06581 A1 1.94460 0.00001 0.00000 -0.00008 -0.00008 1.94452 A2 1.88909 -0.00064 0.00000 0.00270 0.00269 1.89178 A3 1.86024 0.00066 0.00000 -0.00262 -0.00262 1.85762 A4 1.95146 -0.00030 0.00000 0.00137 0.00137 1.95283 A5 1.94008 0.00027 0.00000 -0.00154 -0.00154 1.93854 A6 1.87438 0.00002 0.00000 0.00009 0.00009 1.87447 A7 1.94459 0.00001 0.00000 -0.00008 -0.00008 1.94451 A8 1.95145 -0.00030 0.00000 0.00137 0.00137 1.95282 A9 1.94008 0.00027 0.00000 -0.00154 -0.00154 1.93854 A10 1.88909 -0.00064 0.00000 0.00270 0.00269 1.89178 A11 1.86025 0.00066 0.00000 -0.00262 -0.00262 1.85762 A12 1.87438 0.00002 0.00000 0.00009 0.00009 1.87447 D1 0.68067 0.00196 0.00000 0.00000 0.00000 0.68068 D2 2.79719 0.00095 0.00000 0.00437 0.00437 2.80157 D3 -1.39143 0.00095 0.00000 0.00437 0.00437 -1.38707 D4 2.79720 0.00095 0.00000 0.00437 0.00437 2.80158 D5 -1.36946 -0.00007 0.00000 0.00875 0.00875 -1.36072 D6 0.72510 -0.00007 0.00000 0.00874 0.00874 0.73383 D7 -1.39142 0.00095 0.00000 0.00437 0.00437 -1.38706 D8 0.72510 -0.00007 0.00000 0.00874 0.00874 0.73383 D9 2.81966 -0.00006 0.00000 0.00873 0.00873 2.82839 Item Value Threshold Converged? Maximum Force 0.000122 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.006883 0.001800 NO RMS Displacement 0.002872 0.001200 NO Predicted change in Energy=-2.866599D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.008141 -0.348611 0.059167 2 6 0 0.003857 -0.006030 1.096309 3 6 0 1.426357 0.006028 1.664931 4 1 0 2.149969 0.348614 0.921837 5 1 0 -0.661707 -0.646492 1.678336 6 1 0 -0.427482 0.998454 1.095224 7 1 0 1.507315 0.646494 2.545368 8 1 0 1.739594 -0.998454 1.961481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092323 0.000000 3 C 2.182208 1.531987 0.000000 4 H 2.426471 2.182203 1.092322 0.000000 5 H 1.771324 1.091752 2.187687 3.077019 0.000000 6 H 1.750384 1.093180 2.178577 2.663759 1.760888 7 H 3.077018 2.187681 1.091752 1.771324 2.669872 8 H 2.663771 2.178580 1.093180 1.750388 2.443419 6 7 8 6 H 0.000000 7 H 2.443407 0.000000 8 H 3.071525 1.760890 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.8559669 19.9008389 19.8570423 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1673995303 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.75D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000191 -0.000963 0.000478 Rot= 1.000000 0.000080 -0.000000 -0.000201 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8572887961 A.U. after 6 cycles NFock= 6 Conv=0.30D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000332658 -0.002662427 0.000883490 2 6 0.000323763 0.004048267 -0.000888240 3 6 0.000377766 -0.004048262 -0.000866764 4 1 -0.000368079 0.002662452 0.000869195 5 1 -0.000000835 0.000000740 -0.000000257 6 1 -0.000001276 -0.000000661 0.000000899 7 1 0.000000925 -0.000000766 0.000000309 8 1 0.000000393 0.000000658 0.000001369 ------------------------------------------------------------------- Cartesian Forces: Max 0.004048267 RMS 0.001450920 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002232760 RMS 0.000657948 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 79 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.86D-06 DEPred=-2.87D-06 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 2.05D-02 DXNew= 5.0454D-01 6.1385D-02 Trust test= 9.98D-01 RLast= 2.05D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01325 0.05261 0.05344 0.05432 0.15973 Eigenvalues --- 0.16000 0.16000 0.16000 0.16032 0.16736 Eigenvalues --- 0.28251 0.34625 0.34636 0.34636 0.34636 Eigenvalues --- 0.34639 0.356381000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.32488717D-02 Quartic linear search produced a step of -0.00025. Iteration 1 RMS(Cart)= 0.00001287 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06419 -0.00000 -0.00000 -0.00000 -0.00000 2.06419 R2 2.89504 0.00000 0.00000 0.00000 0.00000 2.89504 R3 2.06311 -0.00000 -0.00000 -0.00000 -0.00000 2.06311 R4 2.06581 -0.00000 -0.00000 -0.00000 -0.00000 2.06581 R5 2.06419 -0.00000 -0.00000 -0.00000 -0.00000 2.06419 R6 2.06311 -0.00000 -0.00000 -0.00000 -0.00000 2.06311 R7 2.06581 -0.00000 -0.00000 -0.00000 -0.00000 2.06581 A1 1.94452 -0.00000 0.00000 0.00002 0.00002 1.94454 A2 1.89178 -0.00073 -0.00000 -0.00000 -0.00001 1.89177 A3 1.85762 0.00076 0.00000 -0.00000 -0.00000 1.85761 A4 1.95283 -0.00040 -0.00000 0.00000 0.00000 1.95283 A5 1.93854 0.00040 0.00000 0.00000 0.00000 1.93854 A6 1.87447 0.00000 -0.00000 -0.00002 -0.00002 1.87445 A7 1.94451 -0.00000 0.00000 0.00002 0.00002 1.94453 A8 1.95282 -0.00040 -0.00000 0.00000 0.00000 1.95282 A9 1.93854 0.00040 0.00000 0.00000 0.00000 1.93855 A10 1.89178 -0.00073 -0.00000 -0.00000 -0.00001 1.89178 A11 1.85762 0.00076 0.00000 -0.00000 -0.00000 1.85762 A12 1.87447 0.00000 -0.00000 -0.00002 -0.00002 1.87445 D1 0.68068 0.00223 -0.00000 0.00000 0.00000 0.68068 D2 2.80157 0.00101 -0.00000 0.00001 0.00001 2.80158 D3 -1.38707 0.00102 -0.00000 -0.00001 -0.00001 -1.38708 D4 2.80158 0.00101 -0.00000 0.00001 0.00001 2.80159 D5 -1.36072 -0.00022 -0.00000 0.00002 0.00002 -1.36070 D6 0.73383 -0.00021 -0.00000 -0.00000 -0.00000 0.73383 D7 -1.38706 0.00102 -0.00000 -0.00001 -0.00001 -1.38707 D8 0.73383 -0.00021 -0.00000 -0.00000 -0.00000 0.73383 D9 2.82839 -0.00020 -0.00000 -0.00002 -0.00002 2.82836 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000041 0.001800 YES RMS Displacement 0.000013 0.001200 YES Predicted change in Energy=-6.791411D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0923 -DE/DX = 0.0 ! ! R2 R(2,3) 1.532 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0918 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0932 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0923 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0918 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0932 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.4127 -DE/DX = 0.0 ! ! A2 A(1,2,5) 108.391 -DE/DX = -0.0007 ! ! A3 A(1,2,6) 106.4336 -DE/DX = 0.0008 ! ! A4 A(3,2,5) 111.8887 -DE/DX = -0.0004 ! ! A5 A(3,2,6) 111.0701 -DE/DX = 0.0004 ! ! A6 A(5,2,6) 107.3991 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.4124 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.8882 -DE/DX = -0.0004 ! ! A9 A(2,3,8) 111.0704 -DE/DX = 0.0004 ! ! A10 A(4,3,7) 108.3911 -DE/DX = -0.0007 ! ! A11 A(4,3,8) 106.434 -DE/DX = 0.0008 ! ! A12 A(7,3,8) 107.3992 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 38.9998 -DE/DX = 0.0022 ! ! D2 D(1,2,3,7) 160.518 -DE/DX = 0.001 ! ! D3 D(1,2,3,8) -79.473 -DE/DX = 0.001 ! ! D4 D(5,2,3,4) 160.5185 -DE/DX = 0.001 ! ! D5 D(5,2,3,7) -77.9633 -DE/DX = -0.0002 ! ! D6 D(5,2,3,8) 42.0456 -DE/DX = -0.0002 ! ! D7 D(6,2,3,4) -79.4726 -DE/DX = 0.001 ! ! D8 D(6,2,3,7) 42.0456 -DE/DX = -0.0002 ! ! D9 D(6,2,3,8) 162.0546 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00070091 RMS(Int)= 0.00126581 Iteration 2 RMS(Cart)= 0.00000152 RMS(Int)= 0.00126581 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126581 Iteration 1 RMS(Cart)= 0.00041268 RMS(Int)= 0.00074503 Iteration 2 RMS(Cart)= 0.00024300 RMS(Int)= 0.00083035 Iteration 3 RMS(Cart)= 0.00014308 RMS(Int)= 0.00094568 Iteration 4 RMS(Cart)= 0.00008424 RMS(Int)= 0.00102882 Iteration 5 RMS(Cart)= 0.00004960 RMS(Int)= 0.00108176 Iteration 6 RMS(Cart)= 0.00002920 RMS(Int)= 0.00111411 Iteration 7 RMS(Cart)= 0.00001719 RMS(Int)= 0.00113352 Iteration 8 RMS(Cart)= 0.00001012 RMS(Int)= 0.00114507 Iteration 9 RMS(Cart)= 0.00000596 RMS(Int)= 0.00115191 Iteration 10 RMS(Cart)= 0.00000351 RMS(Int)= 0.00115595 Iteration 11 RMS(Cart)= 0.00000207 RMS(Int)= 0.00115833 Iteration 12 RMS(Cart)= 0.00000122 RMS(Int)= 0.00115973 Iteration 13 RMS(Cart)= 0.00000072 RMS(Int)= 0.00116056 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.008953 -0.351080 0.059901 2 6 0 0.004036 -0.004903 1.095837 3 6 0 1.426553 0.004901 1.664465 4 1 0 2.150051 0.351082 0.922928 5 1 0 -0.661017 -0.645494 1.678305 6 1 0 -0.427526 0.999485 1.094998 7 1 0 1.506836 0.645496 2.544870 8 1 0 1.739781 -0.999486 1.961347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092323 0.000000 3 C 2.182206 1.531989 0.000000 4 H 2.428815 2.182201 1.092322 0.000000 5 H 1.769492 1.091752 2.186585 3.076664 0.000000 6 H 1.752329 1.093180 2.179702 2.663444 1.760887 7 H 3.076663 2.186578 1.091752 1.769492 2.667803 8 H 2.663456 2.179705 1.093180 1.752333 2.443206 6 7 8 6 H 0.000000 7 H 2.443194 0.000000 8 H 3.073055 1.760888 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.8547255 19.8969678 19.8608115 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1672766606 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.75D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000197 0.001051 -0.000492 Rot= 1.000000 -0.000088 -0.000000 0.000219 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8573329419 A.U. after 6 cycles NFock= 6 Conv=0.25D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000309169 -0.002350713 0.000777615 2 6 0.000293649 0.003374330 -0.000757333 3 6 0.000309359 -0.003374335 -0.000751160 4 1 -0.000312112 0.002350753 0.000776300 5 1 -0.000096770 0.000078984 0.000119113 6 1 0.000131274 -0.000039233 -0.000131521 7 1 -0.000011862 -0.000079010 0.000152923 8 1 -0.000004368 0.000039225 -0.000185936 ------------------------------------------------------------------- Cartesian Forces: Max 0.003374335 RMS 0.001236189 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001929427 RMS 0.000572350 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 80 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01325 0.05278 0.05344 0.05416 0.15977 Eigenvalues --- 0.16000 0.16000 0.16000 0.16032 0.16736 Eigenvalues --- 0.28251 0.34625 0.34636 0.34636 0.34636 Eigenvalues --- 0.34639 0.356381000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.68767766D-06 EMin= 1.32471667D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00286179 RMS(Int)= 0.00000654 Iteration 2 RMS(Cart)= 0.00000642 RMS(Int)= 0.00000147 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000147 Iteration 1 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000074 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06419 0.00001 0.00000 0.00002 0.00002 2.06422 R2 2.89504 -0.00003 0.00000 -0.00028 -0.00028 2.89476 R3 2.06311 0.00008 0.00000 0.00004 0.00004 2.06315 R4 2.06581 -0.00009 0.00000 0.00000 0.00000 2.06581 R5 2.06419 0.00001 0.00000 0.00003 0.00003 2.06421 R6 2.06311 0.00008 0.00000 0.00004 0.00004 2.06315 R7 2.06581 -0.00009 0.00000 0.00000 0.00000 2.06581 A1 1.94451 0.00001 0.00000 -0.00008 -0.00008 1.94444 A2 1.88891 -0.00063 0.00000 0.00269 0.00268 1.89160 A3 1.86059 0.00065 0.00000 -0.00261 -0.00262 1.85797 A4 1.95127 -0.00029 0.00000 0.00137 0.00137 1.95264 A5 1.94011 0.00026 0.00000 -0.00153 -0.00153 1.93858 A6 1.87447 0.00002 0.00000 0.00009 0.00009 1.87456 A7 1.94451 0.00001 0.00000 -0.00008 -0.00008 1.94443 A8 1.95126 -0.00029 0.00000 0.00137 0.00137 1.95263 A9 1.94011 0.00026 0.00000 -0.00153 -0.00153 1.93858 A10 1.88892 -0.00063 0.00000 0.00269 0.00268 1.89160 A11 1.86060 0.00065 0.00000 -0.00261 -0.00262 1.85798 A12 1.87447 0.00002 0.00000 0.00009 0.00009 1.87456 D1 0.68940 0.00193 0.00000 0.00000 0.00000 0.68940 D2 2.80551 0.00093 0.00000 0.00436 0.00436 2.80987 D3 -1.38311 0.00093 0.00000 0.00435 0.00435 -1.37876 D4 2.80551 0.00093 0.00000 0.00436 0.00436 2.80987 D5 -1.36156 -0.00007 0.00000 0.00871 0.00872 -1.35285 D6 0.73301 -0.00006 0.00000 0.00871 0.00871 0.74171 D7 -1.38310 0.00093 0.00000 0.00435 0.00435 -1.37875 D8 0.73301 -0.00006 0.00000 0.00871 0.00871 0.74171 D9 2.82758 -0.00006 0.00000 0.00870 0.00870 2.83627 Item Value Threshold Converged? Maximum Force 0.000122 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.006859 0.001800 NO RMS Displacement 0.002862 0.001200 NO Predicted change in Energy=-2.854985D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.008544 -0.352655 0.060551 2 6 0 0.003927 -0.005931 1.096325 3 6 0 1.426295 0.005929 1.664893 4 1 0 2.149306 0.352658 0.923118 5 1 0 -0.662522 -0.643298 1.680773 6 1 0 -0.425854 0.999210 1.091579 7 1 0 1.506226 0.643300 2.547696 8 1 0 1.740927 -0.999211 1.957718 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092337 0.000000 3 C 2.182031 1.531843 0.000000 4 H 2.428540 2.182026 1.092335 0.000000 5 H 1.771236 1.091774 2.187443 3.077718 0.000000 6 H 1.750630 1.093180 2.178475 2.660424 1.760964 7 H 3.077717 2.187437 1.091774 1.771236 2.666525 8 H 2.660436 2.178479 1.093180 1.750634 2.445392 6 7 8 6 H 0.000000 7 H 2.445379 0.000000 8 H 3.072266 1.760965 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.8490618 19.9041998 19.8606666 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1690827642 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.75D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000192 -0.000959 0.000481 Rot= 1.000000 0.000080 -0.000000 -0.000200 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8573357900 A.U. after 6 cycles NFock= 6 Conv=0.30D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000332038 -0.002616774 0.000880169 2 6 0.000323432 0.003978686 -0.000884786 3 6 0.000375623 -0.003978681 -0.000864026 4 1 -0.000366234 0.002616795 0.000866375 5 1 -0.000000822 0.000000735 -0.000000263 6 1 -0.000001254 -0.000000654 0.000000879 7 1 0.000000911 -0.000000759 0.000000301 8 1 0.000000384 0.000000652 0.000001352 ------------------------------------------------------------------- Cartesian Forces: Max 0.003978686 RMS 0.001427406 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002197850 RMS 0.000647682 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 80 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.85D-06 DEPred=-2.85D-06 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 2.04D-02 DXNew= 5.0454D-01 6.1168D-02 Trust test= 9.98D-01 RLast= 2.04D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01329 0.05263 0.05345 0.05432 0.15973 Eigenvalues --- 0.16000 0.16000 0.16000 0.16033 0.16736 Eigenvalues --- 0.28252 0.34625 0.34636 0.34636 0.34636 Eigenvalues --- 0.34640 0.356361000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.32862684D-02 Quartic linear search produced a step of -0.00022. Iteration 1 RMS(Cart)= 0.00001265 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06422 -0.00000 -0.00000 -0.00000 -0.00000 2.06422 R2 2.89476 0.00000 0.00000 0.00000 0.00000 2.89477 R3 2.06315 -0.00000 -0.00000 -0.00000 -0.00000 2.06315 R4 2.06581 -0.00000 -0.00000 -0.00000 -0.00000 2.06581 R5 2.06421 -0.00000 -0.00000 -0.00000 -0.00000 2.06421 R6 2.06315 -0.00000 -0.00000 -0.00000 -0.00000 2.06315 R7 2.06581 -0.00000 -0.00000 -0.00000 -0.00000 2.06581 A1 1.94444 -0.00000 0.00000 0.00002 0.00002 1.94446 A2 1.89160 -0.00072 -0.00000 -0.00000 -0.00001 1.89159 A3 1.85797 0.00075 0.00000 -0.00000 -0.00000 1.85797 A4 1.95264 -0.00039 -0.00000 0.00000 0.00000 1.95264 A5 1.93858 0.00040 0.00000 0.00000 0.00000 1.93858 A6 1.87456 0.00000 -0.00000 -0.00002 -0.00002 1.87454 A7 1.94443 -0.00000 0.00000 0.00002 0.00002 1.94445 A8 1.95263 -0.00039 -0.00000 0.00000 0.00000 1.95263 A9 1.93858 0.00040 0.00000 0.00000 0.00000 1.93858 A10 1.89160 -0.00072 -0.00000 -0.00000 -0.00001 1.89159 A11 1.85798 0.00075 0.00000 -0.00000 -0.00000 1.85798 A12 1.87456 0.00000 -0.00000 -0.00002 -0.00002 1.87454 D1 0.68940 0.00220 -0.00000 0.00000 0.00000 0.68940 D2 2.80987 0.00099 -0.00000 0.00001 0.00001 2.80988 D3 -1.37876 0.00100 -0.00000 -0.00001 -0.00001 -1.37877 D4 2.80987 0.00099 -0.00000 0.00001 0.00001 2.80988 D5 -1.35285 -0.00022 -0.00000 0.00002 0.00002 -1.35283 D6 0.74171 -0.00021 -0.00000 -0.00000 -0.00000 0.74171 D7 -1.37875 0.00100 -0.00000 -0.00001 -0.00001 -1.37876 D8 0.74171 -0.00021 -0.00000 -0.00000 -0.00000 0.74171 D9 2.83627 -0.00020 -0.00000 -0.00002 -0.00002 2.83625 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000040 0.001800 YES RMS Displacement 0.000013 0.001200 YES Predicted change in Energy=-6.692830D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0923 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5318 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0918 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0932 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0923 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0918 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0932 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.4079 -DE/DX = 0.0 ! ! A2 A(1,2,5) 108.3805 -DE/DX = -0.0007 ! ! A3 A(1,2,6) 106.4541 -DE/DX = 0.0008 ! ! A4 A(3,2,5) 111.8779 -DE/DX = -0.0004 ! ! A5 A(3,2,6) 111.0722 -DE/DX = 0.0004 ! ! A6 A(5,2,6) 107.4042 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.4076 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.8774 -DE/DX = -0.0004 ! ! A9 A(2,3,8) 111.0724 -DE/DX = 0.0004 ! ! A10 A(4,3,7) 108.3806 -DE/DX = -0.0007 ! ! A11 A(4,3,8) 106.4545 -DE/DX = 0.0008 ! ! A12 A(7,3,8) 107.4043 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 39.4998 -DE/DX = 0.0022 ! ! D2 D(1,2,3,7) 160.9934 -DE/DX = 0.001 ! ! D3 D(1,2,3,8) -78.997 -DE/DX = 0.001 ! ! D4 D(5,2,3,4) 160.9939 -DE/DX = 0.001 ! ! D5 D(5,2,3,7) -77.5125 -DE/DX = -0.0002 ! ! D6 D(5,2,3,8) 42.497 -DE/DX = -0.0002 ! ! D7 D(6,2,3,4) -78.9966 -DE/DX = 0.001 ! ! D8 D(6,2,3,7) 42.497 -DE/DX = -0.0002 ! ! D9 D(6,2,3,8) 162.5066 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00070146 RMS(Int)= 0.00126584 Iteration 2 RMS(Cart)= 0.00000152 RMS(Int)= 0.00126584 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126584 Iteration 1 RMS(Cart)= 0.00041302 RMS(Int)= 0.00074508 Iteration 2 RMS(Cart)= 0.00024321 RMS(Int)= 0.00083040 Iteration 3 RMS(Cart)= 0.00014321 RMS(Int)= 0.00094574 Iteration 4 RMS(Cart)= 0.00008432 RMS(Int)= 0.00102890 Iteration 5 RMS(Cart)= 0.00004965 RMS(Int)= 0.00108185 Iteration 6 RMS(Cart)= 0.00002923 RMS(Int)= 0.00111420 Iteration 7 RMS(Cart)= 0.00001721 RMS(Int)= 0.00113362 Iteration 8 RMS(Cart)= 0.00001013 RMS(Int)= 0.00114517 Iteration 9 RMS(Cart)= 0.00000597 RMS(Int)= 0.00115202 Iteration 10 RMS(Cart)= 0.00000351 RMS(Int)= 0.00115606 Iteration 11 RMS(Cart)= 0.00000207 RMS(Int)= 0.00115844 Iteration 12 RMS(Cart)= 0.00000122 RMS(Int)= 0.00115985 Iteration 13 RMS(Cart)= 0.00000072 RMS(Int)= 0.00116068 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.009365 -0.355120 0.061295 2 6 0 0.004109 -0.004806 1.095847 3 6 0 1.426493 0.004803 1.664422 4 1 0 2.149389 0.355123 0.924222 5 1 0 -0.661825 -0.642301 1.680742 6 1 0 -0.425897 1.000240 1.091350 7 1 0 1.505742 0.642303 2.547193 8 1 0 1.741116 -1.000241 1.957581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092337 0.000000 3 C 2.182030 1.531845 0.000000 4 H 2.430907 2.182024 1.092336 0.000000 5 H 1.769403 1.091774 2.186340 3.077353 0.000000 6 H 1.752574 1.093180 2.179600 2.660114 1.760962 7 H 3.077352 2.186334 1.091774 1.769403 2.664450 8 H 2.660126 2.179604 1.093180 1.752577 2.445176 6 7 8 6 H 0.000000 7 H 2.445164 0.000000 8 H 3.073797 1.760964 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.8478437 19.9002851 19.8644776 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1689610539 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.75D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000199 0.001049 -0.000498 Rot= 1.000000 -0.000088 -0.000000 0.000219 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8573791959 A.U. after 6 cycles NFock= 6 Conv=0.25D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000308185 -0.002305274 0.000772760 2 6 0.000292445 0.003305300 -0.000752523 3 6 0.000306911 -0.003305305 -0.000746839 4 1 -0.000309471 0.002305311 0.000772115 5 1 -0.000096605 0.000079494 0.000118830 6 1 0.000131219 -0.000039964 -0.000131257 7 1 -0.000011797 -0.000079518 0.000152609 8 1 -0.000004517 0.000039956 -0.000185696 ------------------------------------------------------------------- Cartesian Forces: Max 0.003305305 RMS 0.001212750 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001894306 RMS 0.000562087 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 81 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01328 0.05280 0.05345 0.05415 0.15977 Eigenvalues --- 0.16000 0.16000 0.16000 0.16033 0.16736 Eigenvalues --- 0.28252 0.34625 0.34636 0.34636 0.34636 Eigenvalues --- 0.34640 0.356361000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.66528668D-06 EMin= 1.32845222D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00285257 RMS(Int)= 0.00000650 Iteration 2 RMS(Cart)= 0.00000638 RMS(Int)= 0.00000146 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000146 Iteration 1 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000074 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06422 0.00001 0.00000 0.00002 0.00002 2.06424 R2 2.89477 -0.00003 0.00000 -0.00027 -0.00027 2.89450 R3 2.06315 0.00008 0.00000 0.00004 0.00004 2.06320 R4 2.06581 -0.00009 0.00000 -0.00000 -0.00000 2.06581 R5 2.06422 0.00001 0.00000 0.00002 0.00002 2.06424 R6 2.06315 0.00008 0.00000 0.00004 0.00004 2.06320 R7 2.06581 -0.00009 0.00000 -0.00000 -0.00000 2.06581 A1 1.94443 0.00002 0.00000 -0.00007 -0.00008 1.94435 A2 1.88873 -0.00061 0.00000 0.00268 0.00267 1.89140 A3 1.86095 0.00063 0.00000 -0.00260 -0.00261 1.85834 A4 1.95108 -0.00029 0.00000 0.00137 0.00136 1.95245 A5 1.94014 0.00025 0.00000 -0.00153 -0.00153 1.93862 A6 1.87455 0.00002 0.00000 0.00009 0.00009 1.87464 A7 1.94442 0.00002 0.00000 -0.00007 -0.00008 1.94435 A8 1.95107 -0.00029 0.00000 0.00137 0.00136 1.95244 A9 1.94015 0.00025 0.00000 -0.00153 -0.00153 1.93862 A10 1.88873 -0.00061 0.00000 0.00268 0.00267 1.89140 A11 1.86096 0.00063 0.00000 -0.00260 -0.00261 1.85835 A12 1.87456 0.00002 0.00000 0.00009 0.00009 1.87465 D1 0.69813 0.00189 0.00000 0.00000 0.00000 0.69813 D2 2.81380 0.00091 0.00000 0.00434 0.00434 2.81815 D3 -1.37480 0.00092 0.00000 0.00433 0.00433 -1.37047 D4 2.81381 0.00091 0.00000 0.00434 0.00434 2.81816 D5 -1.35370 -0.00007 0.00000 0.00868 0.00869 -1.34501 D6 0.74088 -0.00006 0.00000 0.00868 0.00868 0.74956 D7 -1.37479 0.00092 0.00000 0.00433 0.00434 -1.37046 D8 0.74088 -0.00006 0.00000 0.00868 0.00868 0.74956 D9 2.83546 -0.00006 0.00000 0.00867 0.00867 2.84413 Item Value Threshold Converged? Maximum Force 0.000122 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.006836 0.001800 NO RMS Displacement 0.002853 0.001200 NO Predicted change in Energy=-2.843622D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.008959 -0.356688 0.061949 2 6 0 0.003997 -0.005829 1.096337 3 6 0 1.426236 0.005826 1.664854 4 1 0 2.148643 0.356691 0.924416 5 1 0 -0.663329 -0.640101 1.683188 6 1 0 -0.424230 0.999950 1.087942 7 1 0 1.505145 0.640103 2.550001 8 1 0 1.742257 -0.999951 1.953964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092350 0.000000 3 C 2.181858 1.531702 0.000000 4 H 2.430639 2.181853 1.092349 0.000000 5 H 1.771141 1.091797 2.187199 3.078395 0.000000 6 H 1.750880 1.093179 2.178379 2.657104 1.761038 7 H 3.078394 2.187193 1.091796 1.771141 2.663187 8 H 2.657116 2.178383 1.093180 1.750884 2.447378 6 7 8 6 H 0.000000 7 H 2.447365 0.000000 8 H 3.072990 1.761039 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.8422749 19.9074762 19.8642494 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1707351390 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.75D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000193 -0.000954 0.000484 Rot= 1.000000 0.000080 -0.000000 -0.000199 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8573820328 A.U. after 6 cycles NFock= 6 Conv=0.30D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000331079 -0.002569665 0.000875973 2 6 0.000322764 0.003906904 -0.000880453 3 6 0.000373119 -0.003906898 -0.000860421 4 1 -0.000364032 0.002569682 0.000862685 5 1 -0.000000809 0.000000731 -0.000000268 6 1 -0.000001232 -0.000000647 0.000000859 7 1 0.000000896 -0.000000752 0.000000292 8 1 0.000000374 0.000000645 0.000001333 ------------------------------------------------------------------- Cartesian Forces: Max 0.003906904 RMS 0.001403074 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002161651 RMS 0.000637034 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 81 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.84D-06 DEPred=-2.84D-06 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 2.03D-02 DXNew= 5.0454D-01 6.0955D-02 Trust test= 9.98D-01 RLast= 2.03D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01332 0.05265 0.05346 0.05431 0.15974 Eigenvalues --- 0.16000 0.16000 0.16000 0.16034 0.16736 Eigenvalues --- 0.28252 0.34625 0.34636 0.34636 0.34636 Eigenvalues --- 0.34640 0.356341000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.33230320D-02 Quartic linear search produced a step of -0.00019. Iteration 1 RMS(Cart)= 0.00001243 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06424 -0.00000 -0.00000 -0.00000 -0.00000 2.06424 R2 2.89450 0.00000 0.00000 0.00000 0.00000 2.89450 R3 2.06320 -0.00000 -0.00000 -0.00000 -0.00000 2.06320 R4 2.06581 -0.00000 0.00000 -0.00000 -0.00000 2.06581 R5 2.06424 -0.00000 -0.00000 -0.00000 -0.00000 2.06424 R6 2.06320 -0.00000 -0.00000 -0.00000 -0.00000 2.06320 R7 2.06581 -0.00000 0.00000 -0.00000 -0.00000 2.06581 A1 1.94435 -0.00000 0.00000 0.00002 0.00002 1.94437 A2 1.89140 -0.00071 -0.00000 -0.00000 -0.00001 1.89140 A3 1.85834 0.00074 0.00000 -0.00000 -0.00000 1.85834 A4 1.95245 -0.00038 -0.00000 0.00000 0.00000 1.95245 A5 1.93862 0.00039 0.00000 0.00000 0.00000 1.93862 A6 1.87464 0.00000 -0.00000 -0.00002 -0.00002 1.87463 A7 1.94435 -0.00000 0.00000 0.00002 0.00002 1.94437 A8 1.95244 -0.00038 -0.00000 0.00000 0.00000 1.95244 A9 1.93862 0.00039 0.00000 0.00000 0.00000 1.93862 A10 1.89140 -0.00071 -0.00000 -0.00000 -0.00001 1.89140 A11 1.85835 0.00074 0.00000 -0.00000 -0.00000 1.85835 A12 1.87465 0.00000 -0.00000 -0.00002 -0.00002 1.87463 D1 0.69813 0.00216 -0.00000 0.00000 0.00000 0.69813 D2 2.81815 0.00097 -0.00000 0.00001 0.00001 2.81816 D3 -1.37047 0.00098 -0.00000 -0.00001 -0.00001 -1.37048 D4 2.81816 0.00097 -0.00000 0.00001 0.00001 2.81817 D5 -1.34501 -0.00021 -0.00000 0.00002 0.00002 -1.34499 D6 0.74956 -0.00020 -0.00000 -0.00000 -0.00000 0.74956 D7 -1.37046 0.00098 -0.00000 -0.00001 -0.00001 -1.37047 D8 0.74956 -0.00020 -0.00000 -0.00000 -0.00000 0.74956 D9 2.84413 -0.00020 -0.00000 -0.00002 -0.00002 2.84411 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000039 0.001800 YES RMS Displacement 0.000012 0.001200 YES Predicted change in Energy=-6.590096D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0924 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5317 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0918 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0932 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0923 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0918 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0932 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.4032 -DE/DX = 0.0 ! ! A2 A(1,2,5) 108.3694 -DE/DX = -0.0007 ! ! A3 A(1,2,6) 106.4751 -DE/DX = 0.0007 ! ! A4 A(3,2,5) 111.8669 -DE/DX = -0.0004 ! ! A5 A(3,2,6) 111.0745 -DE/DX = 0.0004 ! ! A6 A(5,2,6) 107.4092 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.4029 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.8664 -DE/DX = -0.0004 ! ! A9 A(2,3,8) 111.0748 -DE/DX = 0.0004 ! ! A10 A(4,3,7) 108.3695 -DE/DX = -0.0007 ! ! A11 A(4,3,8) 106.4755 -DE/DX = 0.0007 ! ! A12 A(7,3,8) 107.4093 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 39.9998 -DE/DX = 0.0022 ! ! D2 D(1,2,3,7) 161.468 -DE/DX = 0.001 ! ! D3 D(1,2,3,8) -78.5219 -DE/DX = 0.001 ! ! D4 D(5,2,3,4) 161.4685 -DE/DX = 0.001 ! ! D5 D(5,2,3,7) -77.0634 -DE/DX = -0.0002 ! ! D6 D(5,2,3,8) 42.9467 -DE/DX = -0.0002 ! ! D7 D(6,2,3,4) -78.5215 -DE/DX = 0.001 ! ! D8 D(6,2,3,7) 42.9467 -DE/DX = -0.0002 ! ! D9 D(6,2,3,8) 162.9568 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00070202 RMS(Int)= 0.00126587 Iteration 2 RMS(Cart)= 0.00000152 RMS(Int)= 0.00126587 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126587 Iteration 1 RMS(Cart)= 0.00041337 RMS(Int)= 0.00074513 Iteration 2 RMS(Cart)= 0.00024343 RMS(Int)= 0.00083045 Iteration 3 RMS(Cart)= 0.00014334 RMS(Int)= 0.00094581 Iteration 4 RMS(Cart)= 0.00008440 RMS(Int)= 0.00102897 Iteration 5 RMS(Cart)= 0.00004970 RMS(Int)= 0.00108194 Iteration 6 RMS(Cart)= 0.00002926 RMS(Int)= 0.00111430 Iteration 7 RMS(Cart)= 0.00001723 RMS(Int)= 0.00113372 Iteration 8 RMS(Cart)= 0.00001014 RMS(Int)= 0.00114528 Iteration 9 RMS(Cart)= 0.00000597 RMS(Int)= 0.00115212 Iteration 10 RMS(Cart)= 0.00000352 RMS(Int)= 0.00115617 Iteration 11 RMS(Cart)= 0.00000207 RMS(Int)= 0.00115855 Iteration 12 RMS(Cart)= 0.00000122 RMS(Int)= 0.00115996 Iteration 13 RMS(Cart)= 0.00000072 RMS(Int)= 0.00116079 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.009790 -0.359150 0.062701 2 6 0 0.004181 -0.004705 1.095854 3 6 0 1.426436 0.004703 1.664377 4 1 0 2.148727 0.359152 0.925534 5 1 0 -0.662625 -0.639106 1.683157 6 1 0 -0.424274 1.000979 1.087709 7 1 0 1.504656 0.639108 2.549493 8 1 0 1.742449 -1.000979 1.953825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092351 0.000000 3 C 2.181857 1.531704 0.000000 4 H 2.433029 2.181851 1.092349 0.000000 5 H 1.769306 1.091797 2.186096 3.078020 0.000000 6 H 1.752823 1.093179 2.179504 2.656797 1.761036 7 H 3.078019 2.186090 1.091796 1.769306 2.661105 8 H 2.656809 2.179507 1.093179 1.752827 2.447160 6 7 8 6 H 0.000000 7 H 2.447148 0.000000 8 H 3.074521 1.761038 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.8410809 19.9035182 19.8681019 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1706146628 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.75D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000202 0.001048 -0.000504 Rot= 1.000000 -0.000087 -0.000000 0.000219 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8574246712 A.U. after 6 cycles NFock= 6 Conv=0.25D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000306860 -0.002258392 0.000767027 2 6 0.000290895 0.003234081 -0.000746841 3 6 0.000304114 -0.003234084 -0.000741646 4 1 -0.000306474 0.002258424 0.000767058 5 1 -0.000096442 0.000080005 0.000118549 6 1 0.000131159 -0.000040689 -0.000130992 7 1 -0.000011730 -0.000080026 0.000152298 8 1 -0.000004662 0.000040682 -0.000185452 ------------------------------------------------------------------- Cartesian Forces: Max 0.003234084 RMS 0.001188498 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001857898 RMS 0.000551449 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 82 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01332 0.05282 0.05346 0.05415 0.15977 Eigenvalues --- 0.16000 0.16000 0.16000 0.16034 0.16736 Eigenvalues --- 0.28252 0.34625 0.34636 0.34636 0.34636 Eigenvalues --- 0.34640 0.356341000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.64341447D-06 EMin= 1.33212446D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00284357 RMS(Int)= 0.00000646 Iteration 2 RMS(Cart)= 0.00000634 RMS(Int)= 0.00000145 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000145 Iteration 1 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000074 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06424 0.00001 0.00000 0.00002 0.00002 2.06427 R2 2.89450 -0.00003 0.00000 -0.00027 -0.00027 2.89424 R3 2.06320 0.00008 0.00000 0.00004 0.00004 2.06324 R4 2.06581 -0.00009 0.00000 -0.00000 -0.00000 2.06581 R5 2.06424 0.00001 0.00000 0.00002 0.00002 2.06427 R6 2.06320 0.00008 0.00000 0.00004 0.00004 2.06324 R7 2.06581 -0.00009 0.00000 -0.00000 -0.00000 2.06581 A1 1.94435 0.00002 0.00000 -0.00007 -0.00007 1.94427 A2 1.88853 -0.00060 0.00000 0.00267 0.00266 1.89120 A3 1.86132 0.00062 0.00000 -0.00260 -0.00260 1.85872 A4 1.95089 -0.00028 0.00000 0.00136 0.00136 1.95225 A5 1.94018 0.00025 0.00000 -0.00152 -0.00152 1.93866 A6 1.87464 0.00002 0.00000 0.00009 0.00009 1.87473 A7 1.94434 0.00002 0.00000 -0.00007 -0.00007 1.94427 A8 1.95088 -0.00028 0.00000 0.00136 0.00136 1.95224 A9 1.94019 0.00025 0.00000 -0.00152 -0.00152 1.93867 A10 1.88854 -0.00060 0.00000 0.00267 0.00266 1.89120 A11 1.86132 0.00062 0.00000 -0.00260 -0.00260 1.85872 A12 1.87464 0.00002 0.00000 0.00009 0.00009 1.87473 D1 0.70685 0.00186 0.00000 0.00000 0.00000 0.70686 D2 2.82209 0.00090 0.00000 0.00433 0.00433 2.82642 D3 -1.36651 0.00090 0.00000 0.00432 0.00432 -1.36219 D4 2.82210 0.00090 0.00000 0.00433 0.00433 2.82642 D5 -1.34586 -0.00006 0.00000 0.00865 0.00866 -1.33720 D6 0.74873 -0.00006 0.00000 0.00865 0.00865 0.75738 D7 -1.36650 0.00090 0.00000 0.00432 0.00432 -1.36218 D8 0.74873 -0.00006 0.00000 0.00865 0.00865 0.75738 D9 2.84332 -0.00005 0.00000 0.00864 0.00864 2.85196 Item Value Threshold Converged? Maximum Force 0.000122 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.006813 0.001800 NO RMS Displacement 0.002844 0.001200 NO Predicted change in Energy=-2.832512D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.009385 -0.360710 0.063359 2 6 0 0.004068 -0.005724 1.096346 3 6 0 1.426179 0.005721 1.664812 4 1 0 2.147980 0.360713 0.925732 5 1 0 -0.664127 -0.636901 1.685583 6 1 0 -0.422612 1.000675 1.084314 7 1 0 1.504072 0.636904 2.552286 8 1 0 1.743586 -1.000675 1.950220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092363 0.000000 3 C 2.181689 1.531563 0.000000 4 H 2.432769 2.181684 1.092362 0.000000 5 H 1.771039 1.091819 2.186956 3.079051 0.000000 6 H 1.751135 1.093178 2.178288 2.653798 1.761110 7 H 3.079049 2.186949 1.091819 1.771039 2.659857 8 H 2.653810 2.178292 1.093178 1.751139 2.449377 6 7 8 6 H 0.000000 7 H 2.449364 0.000000 8 H 3.073696 1.761112 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.8356099 19.9106665 19.8677889 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1723559089 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.75D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000194 -0.000950 0.000487 Rot= 1.000000 0.000079 -0.000000 -0.000198 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8574274972 A.U. after 6 cycles NFock= 6 Conv=0.30D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000329775 -0.002521143 0.000870896 2 6 0.000321754 0.003832985 -0.000875237 3 6 0.000370252 -0.003832978 -0.000855941 4 1 -0.000361473 0.002521156 0.000858117 5 1 -0.000000796 0.000000726 -0.000000272 6 1 -0.000001209 -0.000000639 0.000000840 7 1 0.000000882 -0.000000745 0.000000284 8 1 0.000000365 0.000000638 0.000001314 ------------------------------------------------------------------- Cartesian Forces: Max 0.003832985 RMS 0.001377943 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002124188 RMS 0.000626013 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 82 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.83D-06 DEPred=-2.83D-06 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 2.02D-02 DXNew= 5.0454D-01 6.0748D-02 Trust test= 9.98D-01 RLast= 2.02D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01336 0.05268 0.05346 0.05430 0.15974 Eigenvalues --- 0.16000 0.16000 0.16000 0.16035 0.16736 Eigenvalues --- 0.28253 0.34626 0.34636 0.34636 0.34636 Eigenvalues --- 0.34640 0.356331000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.33591473D-02 Quartic linear search produced a step of -0.00017. Iteration 1 RMS(Cart)= 0.00001220 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06427 -0.00000 -0.00000 -0.00000 -0.00000 2.06427 R2 2.89424 0.00000 0.00000 0.00000 0.00000 2.89424 R3 2.06324 -0.00000 -0.00000 -0.00000 -0.00000 2.06324 R4 2.06581 -0.00000 0.00000 -0.00000 -0.00000 2.06581 R5 2.06427 -0.00000 -0.00000 -0.00000 -0.00000 2.06427 R6 2.06324 -0.00000 -0.00000 -0.00000 -0.00000 2.06324 R7 2.06581 -0.00000 0.00000 -0.00000 -0.00000 2.06581 A1 1.94427 -0.00000 0.00000 0.00002 0.00002 1.94429 A2 1.89120 -0.00070 -0.00000 -0.00000 -0.00001 1.89119 A3 1.85872 0.00072 0.00000 -0.00000 -0.00000 1.85871 A4 1.95225 -0.00038 -0.00000 0.00000 0.00000 1.95225 A5 1.93866 0.00038 0.00000 0.00000 0.00000 1.93866 A6 1.87473 0.00000 -0.00000 -0.00002 -0.00002 1.87471 A7 1.94427 -0.00000 0.00000 0.00002 0.00002 1.94429 A8 1.95224 -0.00038 -0.00000 0.00000 0.00000 1.95224 A9 1.93867 0.00038 0.00000 0.00000 0.00000 1.93867 A10 1.89120 -0.00070 -0.00000 -0.00000 -0.00001 1.89119 A11 1.85872 0.00072 0.00000 -0.00000 -0.00000 1.85872 A12 1.87473 0.00000 -0.00000 -0.00002 -0.00002 1.87472 D1 0.70686 0.00212 -0.00000 0.00000 0.00000 0.70686 D2 2.82642 0.00096 -0.00000 0.00001 0.00001 2.82643 D3 -1.36219 0.00097 -0.00000 -0.00001 -0.00001 -1.36220 D4 2.82642 0.00096 -0.00000 0.00001 0.00001 2.82643 D5 -1.33720 -0.00021 -0.00000 0.00002 0.00002 -1.33718 D6 0.75738 -0.00020 -0.00000 -0.00000 -0.00000 0.75738 D7 -1.36218 0.00097 -0.00000 -0.00001 -0.00001 -1.36219 D8 0.75738 -0.00020 -0.00000 -0.00000 -0.00000 0.75738 D9 2.85196 -0.00019 -0.00000 -0.00002 -0.00002 2.85194 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000038 0.001800 YES RMS Displacement 0.000012 0.001200 YES Predicted change in Energy=-6.483270D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0924 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5316 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0918 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0932 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0924 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0918 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0932 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.3987 -DE/DX = 0.0 ! ! A2 A(1,2,5) 108.3576 -DE/DX = -0.0007 ! ! A3 A(1,2,6) 106.4966 -DE/DX = 0.0007 ! ! A4 A(3,2,5) 111.8558 -DE/DX = -0.0004 ! ! A5 A(3,2,6) 111.0771 -DE/DX = 0.0004 ! ! A6 A(5,2,6) 107.4141 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.3984 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.8553 -DE/DX = -0.0004 ! ! A9 A(2,3,8) 111.0774 -DE/DX = 0.0004 ! ! A10 A(4,3,7) 108.3577 -DE/DX = -0.0007 ! ! A11 A(4,3,8) 106.497 -DE/DX = 0.0007 ! ! A12 A(7,3,8) 107.4142 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 40.4998 -DE/DX = 0.0021 ! ! D2 D(1,2,3,7) 161.9417 -DE/DX = 0.001 ! ! D3 D(1,2,3,8) -78.0477 -DE/DX = 0.001 ! ! D4 D(5,2,3,4) 161.9422 -DE/DX = 0.001 ! ! D5 D(5,2,3,7) -76.6159 -DE/DX = -0.0002 ! ! D6 D(5,2,3,8) 43.3947 -DE/DX = -0.0002 ! ! D7 D(6,2,3,4) -78.0472 -DE/DX = 0.001 ! ! D8 D(6,2,3,7) 43.3947 -DE/DX = -0.0002 ! ! D9 D(6,2,3,8) 163.4053 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00070258 RMS(Int)= 0.00126590 Iteration 2 RMS(Cart)= 0.00000152 RMS(Int)= 0.00126590 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126590 Iteration 1 RMS(Cart)= 0.00041372 RMS(Int)= 0.00074518 Iteration 2 RMS(Cart)= 0.00024364 RMS(Int)= 0.00083050 Iteration 3 RMS(Cart)= 0.00014348 RMS(Int)= 0.00094587 Iteration 4 RMS(Cart)= 0.00008449 RMS(Int)= 0.00102905 Iteration 5 RMS(Cart)= 0.00004975 RMS(Int)= 0.00108203 Iteration 6 RMS(Cart)= 0.00002929 RMS(Int)= 0.00111439 Iteration 7 RMS(Cart)= 0.00001725 RMS(Int)= 0.00113382 Iteration 8 RMS(Cart)= 0.00001016 RMS(Int)= 0.00114538 Iteration 9 RMS(Cart)= 0.00000598 RMS(Int)= 0.00115223 Iteration 10 RMS(Cart)= 0.00000352 RMS(Int)= 0.00115627 Iteration 11 RMS(Cart)= 0.00000207 RMS(Int)= 0.00115866 Iteration 12 RMS(Cart)= 0.00000122 RMS(Int)= 0.00116007 Iteration 13 RMS(Cart)= 0.00000072 RMS(Int)= 0.00116090 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.010226 -0.363168 0.064121 2 6 0 0.004254 -0.004602 1.095857 3 6 0 1.426381 0.004599 1.664330 4 1 0 2.148064 0.363171 0.926864 5 1 0 -0.663416 -0.635908 1.685551 6 1 0 -0.422655 1.001702 1.084077 7 1 0 1.503579 0.635911 2.551773 8 1 0 1.743781 -1.001702 1.950078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092364 0.000000 3 C 2.181688 1.531565 0.000000 4 H 2.435182 2.181683 1.092363 0.000000 5 H 1.769203 1.091819 2.185853 3.078666 0.000000 6 H 1.753077 1.093178 2.179413 2.653495 1.761109 7 H 3.078665 2.185846 1.091819 1.769203 2.657768 8 H 2.653507 2.179416 1.093178 1.753081 2.449158 6 7 8 6 H 0.000000 7 H 2.449145 0.000000 8 H 3.075228 1.761110 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.8344410 19.9066655 19.8716827 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1722367392 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.75D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000204 0.001046 -0.000510 Rot= 1.000000 -0.000087 -0.000000 0.000218 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8574693413 A.U. after 6 cycles NFock= 6 Conv=0.25D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000305189 -0.002210108 0.000760412 2 6 0.000288992 0.003160735 -0.000740281 3 6 0.000300969 -0.003160738 -0.000735576 4 1 -0.000303119 0.002210135 0.000761122 5 1 -0.000096281 0.000080517 0.000118270 6 1 0.000131095 -0.000041409 -0.000130728 7 1 -0.000011662 -0.000080534 0.000151988 8 1 -0.000004804 0.000041402 -0.000185206 ------------------------------------------------------------------- Cartesian Forces: Max 0.003160738 RMS 0.001163454 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001820230 RMS 0.000540444 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 83 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01336 0.05285 0.05347 0.05414 0.15977 Eigenvalues --- 0.16000 0.16000 0.16000 0.16035 0.16736 Eigenvalues --- 0.28253 0.34626 0.34636 0.34636 0.34636 Eigenvalues --- 0.34640 0.356331000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.62206391D-06 EMin= 1.33573183D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00283478 RMS(Int)= 0.00000642 Iteration 2 RMS(Cart)= 0.00000631 RMS(Int)= 0.00000144 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000144 Iteration 1 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000074 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06427 0.00001 0.00000 0.00002 0.00002 2.06429 R2 2.89424 -0.00003 0.00000 -0.00026 -0.00026 2.89398 R3 2.06324 0.00008 0.00000 0.00004 0.00004 2.06328 R4 2.06581 -0.00009 0.00000 -0.00000 -0.00000 2.06580 R5 2.06427 0.00001 0.00000 0.00002 0.00002 2.06429 R6 2.06324 0.00008 0.00000 0.00004 0.00004 2.06328 R7 2.06581 -0.00009 0.00000 -0.00000 -0.00000 2.06580 A1 1.94427 0.00002 0.00000 -0.00007 -0.00007 1.94420 A2 1.88833 -0.00059 0.00000 0.00266 0.00265 1.89098 A3 1.86169 0.00061 0.00000 -0.00259 -0.00259 1.85910 A4 1.95070 -0.00027 0.00000 0.00136 0.00136 1.95205 A5 1.94023 0.00024 0.00000 -0.00152 -0.00152 1.93871 A6 1.87473 0.00002 0.00000 0.00009 0.00009 1.87481 A7 1.94426 0.00002 0.00000 -0.00007 -0.00007 1.94419 A8 1.95069 -0.00027 0.00000 0.00136 0.00136 1.95205 A9 1.94023 0.00024 0.00000 -0.00152 -0.00152 1.93872 A10 1.88833 -0.00059 0.00000 0.00266 0.00265 1.89098 A11 1.86170 0.00061 0.00000 -0.00259 -0.00259 1.85911 A12 1.87473 0.00002 0.00000 0.00009 0.00009 1.87482 D1 0.71558 0.00182 0.00000 0.00000 0.00000 0.71558 D2 2.83036 0.00088 0.00000 0.00431 0.00431 2.83467 D3 -1.35823 0.00088 0.00000 0.00431 0.00431 -1.35393 D4 2.83036 0.00088 0.00000 0.00431 0.00432 2.83468 D5 -1.33804 -0.00006 0.00000 0.00863 0.00863 -1.32942 D6 0.75655 -0.00005 0.00000 0.00862 0.00862 0.76517 D7 -1.35822 0.00088 0.00000 0.00431 0.00431 -1.35392 D8 0.75655 -0.00005 0.00000 0.00862 0.00862 0.76517 D9 2.85115 -0.00005 0.00000 0.00861 0.00861 2.85976 Item Value Threshold Converged? Maximum Force 0.000122 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.006791 0.001800 NO RMS Displacement 0.002835 0.001200 NO Predicted change in Energy=-2.821656D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.009824 -0.364721 0.064782 2 6 0 0.004137 -0.005616 1.096352 3 6 0 1.426125 0.005613 1.664768 4 1 0 2.147317 0.364724 0.927065 5 1 0 -0.664917 -0.633699 1.687957 6 1 0 -0.420999 1.001383 1.080693 7 1 0 1.503008 0.633702 2.554550 8 1 0 1.744914 -1.001384 1.946485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092377 0.000000 3 C 2.181525 1.531428 0.000000 4 H 2.434928 2.181519 1.092376 0.000000 5 H 1.770929 1.091842 2.186712 3.079685 0.000000 6 H 1.751394 1.093176 2.178203 2.650506 1.761182 7 H 3.079684 2.186706 1.091842 1.770929 2.656537 8 H 2.650518 2.178206 1.093176 1.751398 2.451390 6 7 8 6 H 0.000000 7 H 2.451377 0.000000 8 H 3.074386 1.761184 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.8290702 19.9137691 19.8712838 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1739443496 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.75D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000195 -0.000946 0.000490 Rot= 1.000000 0.000079 -0.000000 -0.000197 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8574721566 A.U. after 6 cycles NFock= 6 Conv=0.30D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000328123 -0.002471249 0.000864931 2 6 0.000320399 0.003756993 -0.000869132 3 6 0.000367024 -0.003756985 -0.000850579 4 1 -0.000358554 0.002471258 0.000852665 5 1 -0.000000783 0.000000722 -0.000000275 6 1 -0.000001185 -0.000000631 0.000000820 7 1 0.000000868 -0.000000737 0.000000274 8 1 0.000000355 0.000000630 0.000001294 ------------------------------------------------------------------- Cartesian Forces: Max 0.003756993 RMS 0.001352031 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002085490 RMS 0.000614627 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 83 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.82D-06 DEPred=-2.82D-06 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 2.02D-02 DXNew= 5.0454D-01 6.0545D-02 Trust test= 9.98D-01 RLast= 2.02D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01339 0.05270 0.05347 0.05430 0.15974 Eigenvalues --- 0.16000 0.16000 0.16000 0.16036 0.16736 Eigenvalues --- 0.28254 0.34626 0.34636 0.34636 0.34636 Eigenvalues --- 0.34640 0.356311000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.33945987D-02 Quartic linear search produced a step of -0.00014. Iteration 1 RMS(Cart)= 0.00001197 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06429 -0.00000 -0.00000 -0.00000 -0.00000 2.06429 R2 2.89398 0.00000 0.00000 0.00000 0.00000 2.89398 R3 2.06328 -0.00000 -0.00000 -0.00000 -0.00000 2.06328 R4 2.06580 -0.00000 0.00000 -0.00000 -0.00000 2.06580 R5 2.06429 -0.00000 -0.00000 -0.00000 -0.00000 2.06429 R6 2.06328 -0.00000 -0.00000 -0.00000 -0.00000 2.06328 R7 2.06580 -0.00000 0.00000 -0.00000 -0.00000 2.06580 A1 1.94420 -0.00000 0.00000 0.00002 0.00002 1.94422 A2 1.89098 -0.00069 -0.00000 -0.00000 -0.00000 1.89098 A3 1.85910 0.00071 0.00000 -0.00000 -0.00000 1.85910 A4 1.95205 -0.00037 -0.00000 0.00000 0.00000 1.95205 A5 1.93871 0.00037 0.00000 0.00000 0.00000 1.93871 A6 1.87481 0.00000 -0.00000 -0.00002 -0.00002 1.87480 A7 1.94419 -0.00000 0.00000 0.00002 0.00002 1.94421 A8 1.95205 -0.00037 -0.00000 0.00000 0.00000 1.95205 A9 1.93872 0.00037 0.00000 0.00000 0.00000 1.93872 A10 1.89098 -0.00069 -0.00000 -0.00000 -0.00000 1.89098 A11 1.85911 0.00071 0.00000 -0.00000 -0.00000 1.85910 A12 1.87482 0.00000 -0.00000 -0.00002 -0.00002 1.87480 D1 0.71558 0.00209 -0.00000 0.00000 0.00000 0.71558 D2 2.83467 0.00094 -0.00000 0.00001 0.00001 2.83468 D3 -1.35393 0.00095 -0.00000 -0.00001 -0.00001 -1.35394 D4 2.83468 0.00094 -0.00000 0.00001 0.00001 2.83469 D5 -1.32942 -0.00021 -0.00000 0.00002 0.00002 -1.32940 D6 0.76517 -0.00020 -0.00000 -0.00000 -0.00000 0.76517 D7 -1.35392 0.00095 -0.00000 -0.00001 -0.00001 -1.35393 D8 0.76517 -0.00020 -0.00000 -0.00000 -0.00000 0.76517 D9 2.85976 -0.00019 -0.00000 -0.00002 -0.00002 2.85974 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000038 0.001800 YES RMS Displacement 0.000012 0.001200 YES Predicted change in Energy=-6.372415D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0924 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5314 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0918 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0932 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0924 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0918 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0932 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.3943 -DE/DX = 0.0 ! ! A2 A(1,2,5) 108.3452 -DE/DX = -0.0007 ! ! A3 A(1,2,6) 106.5186 -DE/DX = 0.0007 ! ! A4 A(3,2,5) 111.8445 -DE/DX = -0.0004 ! ! A5 A(3,2,6) 111.08 -DE/DX = 0.0004 ! ! A6 A(5,2,6) 107.4189 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.394 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.844 -DE/DX = -0.0004 ! ! A9 A(2,3,8) 111.0802 -DE/DX = 0.0004 ! ! A10 A(4,3,7) 108.3453 -DE/DX = -0.0007 ! ! A11 A(4,3,8) 106.519 -DE/DX = 0.0007 ! ! A12 A(7,3,8) 107.4191 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 40.9998 -DE/DX = 0.0021 ! ! D2 D(1,2,3,7) 162.4147 -DE/DX = 0.0009 ! ! D3 D(1,2,3,8) -77.5742 -DE/DX = 0.0009 ! ! D4 D(5,2,3,4) 162.4152 -DE/DX = 0.0009 ! ! D5 D(5,2,3,7) -76.17 -DE/DX = -0.0002 ! ! D6 D(5,2,3,8) 43.8411 -DE/DX = -0.0002 ! ! D7 D(6,2,3,4) -77.5738 -DE/DX = 0.0009 ! ! D8 D(6,2,3,7) 43.841 -DE/DX = -0.0002 ! ! D9 D(6,2,3,8) 163.8521 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00070314 RMS(Int)= 0.00126592 Iteration 2 RMS(Cart)= 0.00000151 RMS(Int)= 0.00126592 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126592 Iteration 1 RMS(Cart)= 0.00041407 RMS(Int)= 0.00074523 Iteration 2 RMS(Cart)= 0.00024386 RMS(Int)= 0.00083056 Iteration 3 RMS(Cart)= 0.00014361 RMS(Int)= 0.00094593 Iteration 4 RMS(Cart)= 0.00008457 RMS(Int)= 0.00102912 Iteration 5 RMS(Cart)= 0.00004980 RMS(Int)= 0.00108211 Iteration 6 RMS(Cart)= 0.00002932 RMS(Int)= 0.00111448 Iteration 7 RMS(Cart)= 0.00001727 RMS(Int)= 0.00113392 Iteration 8 RMS(Cart)= 0.00001017 RMS(Int)= 0.00114548 Iteration 9 RMS(Cart)= 0.00000599 RMS(Int)= 0.00115233 Iteration 10 RMS(Cart)= 0.00000353 RMS(Int)= 0.00115638 Iteration 11 RMS(Cart)= 0.00000208 RMS(Int)= 0.00115877 Iteration 12 RMS(Cart)= 0.00000122 RMS(Int)= 0.00116017 Iteration 13 RMS(Cart)= 0.00000072 RMS(Int)= 0.00116100 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.010675 -0.367175 0.065554 2 6 0 0.004326 -0.004496 1.095858 3 6 0 1.426329 0.004493 1.664280 4 1 0 2.147402 0.367178 0.928210 5 1 0 -0.664199 -0.632708 1.687924 6 1 0 -0.421042 1.002409 1.080453 7 1 0 1.502510 0.632711 2.554032 8 1 0 1.745110 -1.002410 1.946341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092377 0.000000 3 C 2.181523 1.531430 0.000000 4 H 2.437364 2.181518 1.092376 0.000000 5 H 1.769092 1.091842 2.185609 3.079291 0.000000 6 H 1.753335 1.093176 2.179327 2.650207 1.761180 7 H 3.079289 2.185603 1.091842 1.769092 2.654440 8 H 2.650219 2.179331 1.093176 1.753339 2.451169 6 7 8 6 H 0.000000 7 H 2.451156 0.000000 8 H 3.075919 1.761182 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.8279271 19.9097254 19.8752186 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1738265582 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.75D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000206 0.001044 -0.000515 Rot= 1.000000 -0.000087 -0.000000 0.000218 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8575131799 A.U. after 6 cycles NFock= 6 Conv=0.25D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000303169 -0.002160466 0.000752909 2 6 0.000286731 0.003085329 -0.000732839 3 6 0.000297473 -0.003085330 -0.000728620 4 1 -0.000299405 0.002160486 0.000754299 5 1 -0.000096122 0.000081030 0.000117993 6 1 0.000131025 -0.000042123 -0.000130465 7 1 -0.000011593 -0.000081043 0.000151680 8 1 -0.000004941 0.000042117 -0.000184957 ------------------------------------------------------------------- Cartesian Forces: Max 0.003085330 RMS 0.001137638 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001781329 RMS 0.000529081 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 84 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01339 0.05287 0.05348 0.05414 0.15978 Eigenvalues --- 0.16000 0.16000 0.16000 0.16036 0.16736 Eigenvalues --- 0.28254 0.34626 0.34636 0.34636 0.34636 Eigenvalues --- 0.34640 0.356311000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.60123871D-06 EMin= 1.33927281D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00282622 RMS(Int)= 0.00000638 Iteration 2 RMS(Cart)= 0.00000627 RMS(Int)= 0.00000144 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000144 Iteration 1 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000074 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06429 0.00001 0.00000 0.00002 0.00002 2.06432 R2 2.89398 -0.00003 0.00000 -0.00025 -0.00025 2.89373 R3 2.06328 0.00008 0.00000 0.00004 0.00004 2.06333 R4 2.06580 -0.00009 0.00000 -0.00000 -0.00000 2.06580 R5 2.06429 0.00001 0.00000 0.00002 0.00002 2.06432 R6 2.06328 0.00008 0.00000 0.00004 0.00004 2.06333 R7 2.06580 -0.00009 0.00000 -0.00000 -0.00000 2.06580 A1 1.94419 0.00002 0.00000 -0.00007 -0.00007 1.94412 A2 1.88811 -0.00058 0.00000 0.00265 0.00264 1.89075 A3 1.86207 0.00060 0.00000 -0.00258 -0.00258 1.85949 A4 1.95050 -0.00027 0.00000 0.00136 0.00136 1.95185 A5 1.94028 0.00023 0.00000 -0.00151 -0.00151 1.93877 A6 1.87481 0.00002 0.00000 0.00008 0.00009 1.87490 A7 1.94419 0.00002 0.00000 -0.00007 -0.00007 1.94412 A8 1.95049 -0.00027 0.00000 0.00136 0.00135 1.95184 A9 1.94028 0.00023 0.00000 -0.00151 -0.00151 1.93877 A10 1.88811 -0.00058 0.00000 0.00265 0.00264 1.89075 A11 1.86208 0.00060 0.00000 -0.00258 -0.00258 1.85950 A12 1.87481 0.00002 0.00000 0.00008 0.00009 1.87490 D1 0.72431 0.00178 0.00000 0.00000 0.00000 0.72431 D2 2.83861 0.00086 0.00000 0.00430 0.00430 2.84291 D3 -1.34997 0.00087 0.00000 0.00429 0.00429 -1.34568 D4 2.83862 0.00086 0.00000 0.00430 0.00430 2.84292 D5 -1.33026 -0.00005 0.00000 0.00860 0.00860 -1.32166 D6 0.76434 -0.00005 0.00000 0.00859 0.00859 0.77293 D7 -1.34996 0.00087 0.00000 0.00429 0.00429 -1.34567 D8 0.76434 -0.00005 0.00000 0.00859 0.00859 0.77293 D9 2.85895 -0.00005 0.00000 0.00858 0.00858 2.86753 Item Value Threshold Converged? Maximum Force 0.000122 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.006769 0.001800 NO RMS Displacement 0.002827 0.001200 NO Predicted change in Energy=-2.811055D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.010274 -0.368721 0.066218 2 6 0 0.004207 -0.005505 1.096354 3 6 0 1.426072 0.005502 1.664722 4 1 0 2.146653 0.368724 0.928416 5 1 0 -0.665698 -0.630495 1.690310 6 1 0 -0.419391 1.002077 1.077080 7 1 0 1.501952 0.630497 2.556794 8 1 0 1.746240 -1.002077 1.942759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092390 0.000000 3 C 2.181364 1.531295 0.000000 4 H 2.437118 2.181359 1.092389 0.000000 5 H 1.770813 1.091865 2.186470 3.080299 0.000000 6 H 1.751657 1.093173 2.178123 2.647229 1.761252 7 H 3.080297 2.186463 1.091865 1.770813 2.653224 8 H 2.647241 2.178126 1.093173 1.751661 2.453415 6 7 8 6 H 0.000000 7 H 2.453402 0.000000 8 H 3.075059 1.761254 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.8226592 19.9167825 19.8747324 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1754997601 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.75D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000197 -0.000941 0.000492 Rot= 1.000000 0.000079 -0.000000 -0.000197 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8575159848 A.U. after 6 cycles NFock= 6 Conv=0.30D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000326119 -0.002420028 0.000858075 2 6 0.000318692 0.003678993 -0.000862132 3 6 0.000363434 -0.003678984 -0.000844327 4 1 -0.000355276 0.002420031 0.000846322 5 1 -0.000000770 0.000000719 -0.000000277 6 1 -0.000001160 -0.000000622 0.000000801 7 1 0.000000855 -0.000000730 0.000000265 8 1 0.000000344 0.000000621 0.000001274 ------------------------------------------------------------------- Cartesian Forces: Max 0.003678993 RMS 0.001325361 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002045584 RMS 0.000602884 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 84 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.80D-06 DEPred=-2.81D-06 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 2.01D-02 DXNew= 5.0454D-01 6.0346D-02 Trust test= 9.98D-01 RLast= 2.01D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01343 0.05272 0.05348 0.05429 0.15975 Eigenvalues --- 0.16000 0.16000 0.16000 0.16037 0.16736 Eigenvalues --- 0.28255 0.34626 0.34636 0.34636 0.34636 Eigenvalues --- 0.34640 0.356291000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.34293713D-02 Quartic linear search produced a step of -0.00012. Iteration 1 RMS(Cart)= 0.00001173 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06432 -0.00000 -0.00000 -0.00000 -0.00000 2.06432 R2 2.89373 0.00000 0.00000 0.00000 0.00000 2.89373 R3 2.06333 -0.00000 -0.00000 -0.00000 -0.00000 2.06333 R4 2.06580 -0.00000 0.00000 -0.00000 -0.00000 2.06580 R5 2.06432 -0.00000 -0.00000 -0.00000 -0.00000 2.06431 R6 2.06333 -0.00000 -0.00000 -0.00000 -0.00000 2.06333 R7 2.06580 -0.00000 0.00000 -0.00000 -0.00000 2.06580 A1 1.94412 -0.00000 0.00000 0.00002 0.00002 1.94414 A2 1.89075 -0.00067 -0.00000 -0.00000 -0.00000 1.89075 A3 1.85949 0.00070 0.00000 -0.00000 -0.00000 1.85949 A4 1.95185 -0.00036 -0.00000 0.00000 0.00000 1.95185 A5 1.93877 0.00037 0.00000 0.00000 0.00000 1.93877 A6 1.87490 0.00000 -0.00000 -0.00002 -0.00002 1.87488 A7 1.94412 -0.00000 0.00000 0.00002 0.00002 1.94414 A8 1.95184 -0.00036 -0.00000 0.00000 0.00000 1.95185 A9 1.93877 0.00037 0.00000 0.00000 0.00000 1.93877 A10 1.89075 -0.00067 -0.00000 -0.00000 -0.00000 1.89075 A11 1.85950 0.00070 0.00000 -0.00000 -0.00000 1.85949 A12 1.87490 0.00000 -0.00000 -0.00002 -0.00002 1.87488 D1 0.72431 0.00205 -0.00000 0.00000 0.00000 0.72431 D2 2.84291 0.00092 -0.00000 0.00001 0.00001 2.84292 D3 -1.34568 0.00093 -0.00000 -0.00001 -0.00001 -1.34569 D4 2.84292 0.00092 -0.00000 0.00001 0.00001 2.84293 D5 -1.32166 -0.00020 -0.00000 0.00002 0.00002 -1.32165 D6 0.77293 -0.00019 -0.00000 -0.00000 -0.00000 0.77293 D7 -1.34567 0.00093 -0.00000 -0.00001 -0.00001 -1.34568 D8 0.77293 -0.00019 -0.00000 -0.00000 -0.00000 0.77293 D9 2.86753 -0.00019 -0.00000 -0.00002 -0.00002 2.86751 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000037 0.001800 YES RMS Displacement 0.000012 0.001200 YES Predicted change in Energy=-6.257598D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0924 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5313 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0919 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0932 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0924 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0919 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0932 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.39 -DE/DX = 0.0 ! ! A2 A(1,2,5) 108.3322 -DE/DX = -0.0007 ! ! A3 A(1,2,6) 106.5409 -DE/DX = 0.0007 ! ! A4 A(3,2,5) 111.833 -DE/DX = -0.0004 ! ! A5 A(3,2,6) 111.0831 -DE/DX = 0.0004 ! ! A6 A(5,2,6) 107.4237 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.3897 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.8325 -DE/DX = -0.0004 ! ! A9 A(2,3,8) 111.0834 -DE/DX = 0.0004 ! ! A10 A(4,3,7) 108.3323 -DE/DX = -0.0007 ! ! A11 A(4,3,8) 106.5413 -DE/DX = 0.0007 ! ! A12 A(7,3,8) 107.4239 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 41.4998 -DE/DX = 0.002 ! ! D2 D(1,2,3,7) 162.8868 -DE/DX = 0.0009 ! ! D3 D(1,2,3,8) -77.1016 -DE/DX = 0.0009 ! ! D4 D(5,2,3,4) 162.8873 -DE/DX = 0.0009 ! ! D5 D(5,2,3,7) -75.7257 -DE/DX = -0.0002 ! ! D6 D(5,2,3,8) 44.2859 -DE/DX = -0.0002 ! ! D7 D(6,2,3,4) -77.1012 -DE/DX = 0.0009 ! ! D8 D(6,2,3,7) 44.2858 -DE/DX = -0.0002 ! ! D9 D(6,2,3,8) 164.2974 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00070371 RMS(Int)= 0.00126595 Iteration 2 RMS(Cart)= 0.00000151 RMS(Int)= 0.00126595 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126595 Iteration 1 RMS(Cart)= 0.00041442 RMS(Int)= 0.00074527 Iteration 2 RMS(Cart)= 0.00024408 RMS(Int)= 0.00083060 Iteration 3 RMS(Cart)= 0.00014374 RMS(Int)= 0.00094599 Iteration 4 RMS(Cart)= 0.00008465 RMS(Int)= 0.00102919 Iteration 5 RMS(Cart)= 0.00004985 RMS(Int)= 0.00108219 Iteration 6 RMS(Cart)= 0.00002935 RMS(Int)= 0.00111457 Iteration 7 RMS(Cart)= 0.00001729 RMS(Int)= 0.00113401 Iteration 8 RMS(Cart)= 0.00001018 RMS(Int)= 0.00114558 Iteration 9 RMS(Cart)= 0.00000599 RMS(Int)= 0.00115243 Iteration 10 RMS(Cart)= 0.00000353 RMS(Int)= 0.00115648 Iteration 11 RMS(Cart)= 0.00000208 RMS(Int)= 0.00115887 Iteration 12 RMS(Cart)= 0.00000122 RMS(Int)= 0.00116028 Iteration 13 RMS(Cart)= 0.00000072 RMS(Int)= 0.00116111 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.011135 -0.371171 0.066999 2 6 0 0.004398 -0.004387 1.095854 3 6 0 1.426278 0.004384 1.664228 4 1 0 2.146739 0.371174 0.929575 5 1 0 -0.664973 -0.629505 1.690277 6 1 0 -0.419434 1.003101 1.076836 7 1 0 1.501449 0.629508 2.556270 8 1 0 1.746439 -1.003101 1.942612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092390 0.000000 3 C 2.181362 1.531297 0.000000 4 H 2.439577 2.181357 1.092389 0.000000 5 H 1.768975 1.091865 2.185367 3.079895 0.000000 6 H 1.753597 1.093173 2.179247 2.646934 1.761250 7 H 3.079893 2.185360 1.091865 1.768975 2.651121 8 H 2.646946 2.179251 1.093173 1.753601 2.453192 6 7 8 6 H 0.000000 7 H 2.453179 0.000000 8 H 3.076592 1.761252 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.8215428 19.9126966 19.8787079 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1753834169 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.75D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000209 0.001042 -0.000521 Rot= 1.000000 -0.000087 -0.000000 0.000218 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8575561617 A.U. after 6 cycles NFock= 6 Conv=0.25D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000300795 -0.002109507 0.000744512 2 6 0.000284110 0.003007927 -0.000724508 3 6 0.000293628 -0.003007927 -0.000720773 4 1 -0.000295332 0.002109520 0.000746584 5 1 -0.000095966 0.000081544 0.000117717 6 1 0.000130951 -0.000042832 -0.000130201 7 1 -0.000011521 -0.000081553 0.000151373 8 1 -0.000005074 0.000042827 -0.000184705 ------------------------------------------------------------------- Cartesian Forces: Max 0.003007927 RMS 0.001111069 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001741224 RMS 0.000517369 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 85 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01343 0.05289 0.05349 0.05413 0.15978 Eigenvalues --- 0.16000 0.16000 0.16000 0.16037 0.16735 Eigenvalues --- 0.28255 0.34626 0.34636 0.34636 0.34636 Eigenvalues --- 0.34640 0.356291000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.58094273D-06 EMin= 1.34274590D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00281788 RMS(Int)= 0.00000634 Iteration 2 RMS(Cart)= 0.00000623 RMS(Int)= 0.00000143 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000143 Iteration 1 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000074 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06432 0.00001 0.00000 0.00002 0.00002 2.06434 R2 2.89373 -0.00003 0.00000 -0.00025 -0.00025 2.89348 R3 2.06333 0.00008 0.00000 0.00004 0.00004 2.06337 R4 2.06580 -0.00009 0.00000 -0.00001 -0.00001 2.06579 R5 2.06432 0.00001 0.00000 0.00002 0.00002 2.06434 R6 2.06333 0.00008 0.00000 0.00004 0.00004 2.06337 R7 2.06580 -0.00009 0.00000 -0.00001 -0.00001 2.06579 A1 1.94412 0.00002 0.00000 -0.00006 -0.00007 1.94405 A2 1.88788 -0.00057 0.00000 0.00264 0.00263 1.89052 A3 1.86246 0.00058 0.00000 -0.00257 -0.00257 1.85989 A4 1.95030 -0.00026 0.00000 0.00135 0.00135 1.95165 A5 1.94033 0.00022 0.00000 -0.00151 -0.00151 1.93883 A6 1.87490 0.00002 0.00000 0.00008 0.00008 1.87498 A7 1.94411 0.00002 0.00000 -0.00006 -0.00007 1.94405 A8 1.95029 -0.00026 0.00000 0.00135 0.00135 1.95164 A9 1.94034 0.00022 0.00000 -0.00151 -0.00151 1.93883 A10 1.88788 -0.00057 0.00000 0.00264 0.00263 1.89052 A11 1.86247 0.00058 0.00000 -0.00257 -0.00257 1.85989 A12 1.87490 0.00002 0.00000 0.00008 0.00008 1.87498 D1 0.73303 0.00174 0.00000 0.00000 0.00000 0.73304 D2 2.84685 0.00085 0.00000 0.00429 0.00429 2.85114 D3 -1.34172 0.00085 0.00000 0.00428 0.00428 -1.33744 D4 2.84686 0.00085 0.00000 0.00429 0.00429 2.85115 D5 -1.32251 -0.00005 0.00000 0.00857 0.00857 -1.31393 D6 0.77211 -0.00005 0.00000 0.00856 0.00856 0.78067 D7 -1.34171 0.00085 0.00000 0.00428 0.00428 -1.33743 D8 0.77211 -0.00005 0.00000 0.00856 0.00856 0.78067 D9 2.86672 -0.00004 0.00000 0.00856 0.00855 2.87527 Item Value Threshold Converged? Maximum Force 0.000122 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.006747 0.001800 NO RMS Displacement 0.002818 0.001200 NO Predicted change in Energy=-2.800713D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.010737 -0.372710 0.067667 2 6 0 0.004277 -0.005392 1.096353 3 6 0 1.426023 0.005389 1.664673 4 1 0 2.145990 0.372713 0.929784 5 1 0 -0.666471 -0.627288 1.692643 6 1 0 -0.417788 1.002754 1.073474 7 1 0 1.500904 0.627290 2.559017 8 1 0 1.747564 -1.002755 1.939041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092402 0.000000 3 C 2.181207 1.531165 0.000000 4 H 2.439338 2.181202 1.092401 0.000000 5 H 1.770690 1.091888 2.186228 3.080891 0.000000 6 H 1.751924 1.093170 2.178048 2.643966 1.761321 7 H 3.080890 2.186222 1.091888 1.770690 2.649921 8 H 2.643978 2.178052 1.093170 1.751928 2.455454 6 7 8 6 H 0.000000 7 H 2.455441 0.000000 8 H 3.075715 1.761322 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.8163802 19.9197053 19.8781331 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1770214608 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.75D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000198 -0.000937 0.000495 Rot= 1.000000 0.000078 -0.000000 -0.000196 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8575589564 A.U. after 6 cycles NFock= 6 Conv=0.30D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000323759 -0.002367521 0.000850322 2 6 0.000316631 0.003599050 -0.000854234 3 6 0.000359483 -0.003599041 -0.000837181 4 1 -0.000351638 0.002367518 0.000839083 5 1 -0.000000757 0.000000716 -0.000000278 6 1 -0.000001135 -0.000000612 0.000000782 7 1 0.000000842 -0.000000722 0.000000255 8 1 0.000000334 0.000000613 0.000001253 ------------------------------------------------------------------- Cartesian Forces: Max 0.003599050 RMS 0.001297950 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002004499 RMS 0.000590792 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 85 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.79D-06 DEPred=-2.80D-06 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 2.01D-02 DXNew= 5.0454D-01 6.0153D-02 Trust test= 9.98D-01 RLast= 2.01D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01346 0.05275 0.05349 0.05428 0.15975 Eigenvalues --- 0.16000 0.16000 0.16000 0.16038 0.16735 Eigenvalues --- 0.28256 0.34626 0.34636 0.34636 0.34636 Eigenvalues --- 0.34640 0.356271000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.34634502D-02 Quartic linear search produced a step of -0.00009. Iteration 1 RMS(Cart)= 0.00001149 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06434 -0.00000 -0.00000 -0.00000 -0.00000 2.06434 R2 2.89348 0.00000 0.00000 0.00000 0.00000 2.89349 R3 2.06337 -0.00000 -0.00000 -0.00000 -0.00000 2.06337 R4 2.06579 -0.00000 0.00000 -0.00000 -0.00000 2.06579 R5 2.06434 -0.00000 -0.00000 -0.00000 -0.00000 2.06434 R6 2.06337 -0.00000 -0.00000 -0.00000 -0.00000 2.06337 R7 2.06579 -0.00000 0.00000 -0.00000 -0.00000 2.06579 A1 1.94405 -0.00000 0.00000 0.00002 0.00002 1.94407 A2 1.89052 -0.00066 -0.00000 -0.00000 -0.00000 1.89051 A3 1.85989 0.00068 0.00000 -0.00000 -0.00000 1.85988 A4 1.95165 -0.00036 -0.00000 0.00000 0.00000 1.95165 A5 1.93883 0.00036 0.00000 0.00000 0.00000 1.93883 A6 1.87498 0.00000 -0.00000 -0.00002 -0.00002 1.87496 A7 1.94405 -0.00000 0.00000 0.00002 0.00002 1.94406 A8 1.95164 -0.00036 -0.00000 0.00000 0.00000 1.95164 A9 1.93883 0.00036 0.00000 0.00000 0.00000 1.93883 A10 1.89052 -0.00066 -0.00000 -0.00000 -0.00000 1.89051 A11 1.85989 0.00068 0.00000 -0.00000 -0.00000 1.85989 A12 1.87498 0.00000 -0.00000 -0.00002 -0.00002 1.87497 D1 0.73304 0.00200 -0.00000 0.00000 0.00000 0.73304 D2 2.85114 0.00090 -0.00000 0.00001 0.00001 2.85115 D3 -1.33744 0.00091 -0.00000 -0.00001 -0.00001 -1.33745 D4 2.85115 0.00090 -0.00000 0.00001 0.00001 2.85116 D5 -1.31393 -0.00020 -0.00000 0.00002 0.00002 -1.31392 D6 0.78067 -0.00019 -0.00000 -0.00000 -0.00000 0.78067 D7 -1.33743 0.00091 -0.00000 -0.00001 -0.00001 -1.33744 D8 0.78067 -0.00019 -0.00000 -0.00000 -0.00000 0.78067 D9 2.87527 -0.00018 -0.00000 -0.00002 -0.00002 2.87525 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000036 0.001800 YES RMS Displacement 0.000012 0.001200 YES Predicted change in Energy=-6.138885D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0924 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5312 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0919 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0932 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0924 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0919 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0932 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.3859 -DE/DX = 0.0 ! ! A2 A(1,2,5) 108.3186 -DE/DX = -0.0007 ! ! A3 A(1,2,6) 106.5637 -DE/DX = 0.0007 ! ! A4 A(3,2,5) 111.8214 -DE/DX = -0.0004 ! ! A5 A(3,2,6) 111.0865 -DE/DX = 0.0004 ! ! A6 A(5,2,6) 107.4284 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.3856 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.8208 -DE/DX = -0.0004 ! ! A9 A(2,3,8) 111.0868 -DE/DX = 0.0004 ! ! A10 A(4,3,7) 108.3186 -DE/DX = -0.0007 ! ! A11 A(4,3,8) 106.5641 -DE/DX = 0.0007 ! ! A12 A(7,3,8) 107.4286 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 41.9998 -DE/DX = 0.002 ! ! D2 D(1,2,3,7) 163.3582 -DE/DX = 0.0009 ! ! D3 D(1,2,3,8) -76.6298 -DE/DX = 0.0009 ! ! D4 D(5,2,3,4) 163.3587 -DE/DX = 0.0009 ! ! D5 D(5,2,3,7) -75.2829 -DE/DX = -0.0002 ! ! D6 D(5,2,3,8) 44.7291 -DE/DX = -0.0002 ! ! D7 D(6,2,3,4) -76.6293 -DE/DX = 0.0009 ! ! D8 D(6,2,3,7) 44.729 -DE/DX = -0.0002 ! ! D9 D(6,2,3,8) 164.741 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00070429 RMS(Int)= 0.00126598 Iteration 2 RMS(Cart)= 0.00000151 RMS(Int)= 0.00126598 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126598 Iteration 1 RMS(Cart)= 0.00041478 RMS(Int)= 0.00074532 Iteration 2 RMS(Cart)= 0.00024430 RMS(Int)= 0.00083065 Iteration 3 RMS(Cart)= 0.00014388 RMS(Int)= 0.00094605 Iteration 4 RMS(Cart)= 0.00008473 RMS(Int)= 0.00102926 Iteration 5 RMS(Cart)= 0.00004990 RMS(Int)= 0.00108227 Iteration 6 RMS(Cart)= 0.00002939 RMS(Int)= 0.00111466 Iteration 7 RMS(Cart)= 0.00001731 RMS(Int)= 0.00113410 Iteration 8 RMS(Cart)= 0.00001019 RMS(Int)= 0.00114567 Iteration 9 RMS(Cart)= 0.00000600 RMS(Int)= 0.00115253 Iteration 10 RMS(Cart)= 0.00000353 RMS(Int)= 0.00115658 Iteration 11 RMS(Cart)= 0.00000208 RMS(Int)= 0.00115897 Iteration 12 RMS(Cart)= 0.00000123 RMS(Int)= 0.00116038 Iteration 13 RMS(Cart)= 0.00000072 RMS(Int)= 0.00116121 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.011607 -0.375156 0.068457 2 6 0 0.004470 -0.004276 1.095848 3 6 0 1.426231 0.004273 1.664174 4 1 0 2.146076 0.375159 0.930957 5 1 0 -0.665739 -0.626300 1.692609 6 1 0 -0.417831 1.003777 1.073227 7 1 0 1.500397 0.626303 2.558488 8 1 0 1.747766 -1.003777 1.938892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092403 0.000000 3 C 2.181206 1.531167 0.000000 4 H 2.441819 2.181201 1.092402 0.000000 5 H 1.768851 1.091888 2.185125 3.080478 0.000000 6 H 1.753863 1.093169 2.179172 2.643676 1.761319 7 H 3.080476 2.185118 1.091888 1.768851 2.647811 8 H 2.643688 2.179176 1.093170 1.753867 2.455229 6 7 8 6 H 0.000000 7 H 2.455216 0.000000 8 H 3.077249 1.761321 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.8152914 19.9155774 19.8821490 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1769066344 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.75D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000211 0.001041 -0.000527 Rot= 1.000000 -0.000087 -0.000000 0.000217 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8575982617 A.U. after 6 cycles NFock= 6 Conv=0.25D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000298065 -0.002057275 0.000735218 2 6 0.000281123 0.002928594 -0.000715285 3 6 0.000289433 -0.002928592 -0.000712028 4 1 -0.000290900 0.002057281 0.000737972 5 1 -0.000095812 0.000082059 0.000117443 6 1 0.000130873 -0.000043535 -0.000129938 7 1 -0.000011448 -0.000082063 0.000151068 8 1 -0.000005204 0.000043531 -0.000184451 ------------------------------------------------------------------- Cartesian Forces: Max 0.002928594 RMS 0.001083770 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001699943 RMS 0.000505316 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 86 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01346 0.05292 0.05349 0.05412 0.15979 Eigenvalues --- 0.16000 0.16000 0.16000 0.16038 0.16735 Eigenvalues --- 0.28256 0.34626 0.34636 0.34636 0.34636 Eigenvalues --- 0.34640 0.356271000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.56117991D-06 EMin= 1.34614960D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00280976 RMS(Int)= 0.00000630 Iteration 2 RMS(Cart)= 0.00000620 RMS(Int)= 0.00000142 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000142 Iteration 1 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000074 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06434 0.00001 0.00000 0.00002 0.00002 2.06436 R2 2.89349 -0.00002 0.00000 -0.00024 -0.00024 2.89324 R3 2.06337 0.00008 0.00000 0.00004 0.00004 2.06341 R4 2.06579 -0.00009 0.00000 -0.00001 -0.00001 2.06578 R5 2.06434 0.00001 0.00000 0.00002 0.00002 2.06436 R6 2.06337 0.00008 0.00000 0.00004 0.00004 2.06341 R7 2.06579 -0.00009 0.00000 -0.00001 -0.00001 2.06578 A1 1.94405 0.00002 0.00000 -0.00006 -0.00006 1.94398 A2 1.88764 -0.00055 0.00000 0.00263 0.00263 1.89027 A3 1.86286 0.00057 0.00000 -0.00256 -0.00257 1.86029 A4 1.95010 -0.00025 0.00000 0.00135 0.00135 1.95144 A5 1.94039 0.00022 0.00000 -0.00150 -0.00150 1.93889 A6 1.87498 0.00002 0.00000 0.00008 0.00008 1.87506 A7 1.94404 0.00002 0.00000 -0.00006 -0.00006 1.94398 A8 1.95009 -0.00025 0.00000 0.00135 0.00135 1.95144 A9 1.94040 0.00022 0.00000 -0.00150 -0.00150 1.93889 A10 1.88764 -0.00055 0.00000 0.00263 0.00263 1.89027 A11 1.86286 0.00057 0.00000 -0.00256 -0.00257 1.86030 A12 1.87498 0.00002 0.00000 0.00008 0.00008 1.87506 D1 0.74176 0.00170 0.00000 0.00000 0.00000 0.74176 D2 2.85508 0.00083 0.00000 0.00427 0.00427 2.85935 D3 -1.33349 0.00083 0.00000 0.00426 0.00426 -1.32922 D4 2.85509 0.00083 0.00000 0.00427 0.00427 2.85936 D5 -1.31478 -0.00004 0.00000 0.00854 0.00855 -1.30623 D6 0.77984 -0.00004 0.00000 0.00854 0.00854 0.78838 D7 -1.33348 0.00083 0.00000 0.00426 0.00426 -1.32921 D8 0.77984 -0.00004 0.00000 0.00854 0.00854 0.78838 D9 2.87446 -0.00004 0.00000 0.00853 0.00853 2.88299 Item Value Threshold Converged? Maximum Force 0.000122 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.006726 0.001800 NO RMS Displacement 0.002810 0.001200 NO Predicted change in Energy=-2.790631D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.011212 -0.376688 0.069128 2 6 0 0.004346 -0.005276 1.096348 3 6 0 1.425976 0.005273 1.664622 4 1 0 2.145327 0.376691 0.931170 5 1 0 -0.667236 -0.624078 1.694956 6 1 0 -0.416191 1.003416 1.069875 7 1 0 1.499864 0.624080 2.561219 8 1 0 1.748888 -1.003417 1.935333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092415 0.000000 3 C 2.181055 1.531038 0.000000 4 H 2.441588 2.181051 1.092414 0.000000 5 H 1.770561 1.091911 2.185987 3.081463 0.000000 6 H 1.752195 1.093166 2.177979 2.640719 1.761388 7 H 3.081461 2.185981 1.091911 1.770560 2.646627 8 H 2.640731 2.177983 1.093166 1.752199 2.457506 6 7 8 6 H 0.000000 7 H 2.457493 0.000000 8 H 3.076355 1.761390 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.8102364 19.9225363 19.8814845 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1785087936 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.75D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000199 -0.000933 0.000498 Rot= 1.000000 0.000078 -0.000000 -0.000195 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8576010464 A.U. after 6 cycles NFock= 6 Conv=0.30D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000321041 -0.002313772 0.000841669 2 6 0.000314209 0.003517231 -0.000845436 3 6 0.000355171 -0.003517221 -0.000829136 4 1 -0.000347640 0.002313763 0.000830943 5 1 -0.000000743 0.000000713 -0.000000278 6 1 -0.000001109 -0.000000602 0.000000763 7 1 0.000000830 -0.000000714 0.000000244 8 1 0.000000323 0.000000603 0.000001230 ------------------------------------------------------------------- Cartesian Forces: Max 0.003517231 RMS 0.001269821 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001962264 RMS 0.000578360 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 86 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.78D-06 DEPred=-2.79D-06 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 2.00D-02 DXNew= 5.0454D-01 5.9965D-02 Trust test= 9.98D-01 RLast= 2.00D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01350 0.05277 0.05350 0.05427 0.15975 Eigenvalues --- 0.16000 0.16000 0.16000 0.16039 0.16735 Eigenvalues --- 0.28257 0.34626 0.34636 0.34636 0.34636 Eigenvalues --- 0.34640 0.356251000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.34968186D-02 Quartic linear search produced a step of -0.00007. Iteration 1 RMS(Cart)= 0.00001125 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06436 -0.00000 -0.00000 -0.00000 -0.00000 2.06436 R2 2.89324 0.00000 0.00000 0.00000 0.00000 2.89325 R3 2.06341 -0.00000 -0.00000 -0.00000 -0.00000 2.06341 R4 2.06578 -0.00000 0.00000 -0.00000 -0.00000 2.06578 R5 2.06436 -0.00000 -0.00000 -0.00000 -0.00000 2.06436 R6 2.06341 -0.00000 -0.00000 -0.00000 -0.00000 2.06341 R7 2.06578 -0.00000 0.00000 -0.00000 -0.00000 2.06578 A1 1.94398 -0.00000 0.00000 0.00002 0.00002 1.94400 A2 1.89027 -0.00065 -0.00000 -0.00000 -0.00000 1.89026 A3 1.86029 0.00067 0.00000 -0.00000 -0.00000 1.86029 A4 1.95144 -0.00035 -0.00000 0.00000 0.00000 1.95145 A5 1.93889 0.00035 0.00000 0.00000 0.00000 1.93889 A6 1.87506 0.00000 -0.00000 -0.00002 -0.00002 1.87504 A7 1.94398 -0.00000 0.00000 0.00002 0.00002 1.94400 A8 1.95144 -0.00035 -0.00000 0.00000 0.00000 1.95144 A9 1.93889 0.00035 0.00000 0.00000 0.00000 1.93890 A10 1.89027 -0.00065 -0.00000 -0.00000 -0.00000 1.89026 A11 1.86030 0.00067 0.00000 -0.00000 -0.00000 1.86030 A12 1.87506 0.00000 -0.00000 -0.00002 -0.00002 1.87505 D1 0.74176 0.00196 -0.00000 0.00000 0.00000 0.74176 D2 2.85935 0.00088 -0.00000 0.00001 0.00001 2.85936 D3 -1.32922 0.00089 -0.00000 -0.00001 -0.00001 -1.32923 D4 2.85936 0.00088 -0.00000 0.00001 0.00001 2.85937 D5 -1.30623 -0.00019 -0.00000 0.00002 0.00002 -1.30622 D6 0.78838 -0.00019 -0.00000 -0.00000 -0.00000 0.78838 D7 -1.32921 0.00089 -0.00000 -0.00001 -0.00001 -1.32922 D8 0.78838 -0.00019 -0.00000 -0.00000 -0.00000 0.78838 D9 2.88299 -0.00018 -0.00000 -0.00002 -0.00002 2.88297 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000035 0.001800 YES RMS Displacement 0.000011 0.001200 YES Predicted change in Energy=-6.016345D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0924 -DE/DX = 0.0 ! ! R2 R(2,3) 1.531 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0919 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0932 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0924 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0919 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0932 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.382 -DE/DX = 0.0 ! ! A2 A(1,2,5) 108.3044 -DE/DX = -0.0006 ! ! A3 A(1,2,6) 106.5869 -DE/DX = 0.0007 ! ! A4 A(3,2,5) 111.8096 -DE/DX = -0.0003 ! ! A5 A(3,2,6) 111.0902 -DE/DX = 0.0004 ! ! A6 A(5,2,6) 107.433 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.3816 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.809 -DE/DX = -0.0003 ! ! A9 A(2,3,8) 111.0905 -DE/DX = 0.0004 ! ! A10 A(4,3,7) 108.3044 -DE/DX = -0.0006 ! ! A11 A(4,3,8) 106.5872 -DE/DX = 0.0007 ! ! A12 A(7,3,8) 107.4332 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 42.4998 -DE/DX = 0.002 ! ! D2 D(1,2,3,7) 163.8288 -DE/DX = 0.0009 ! ! D3 D(1,2,3,8) -76.1587 -DE/DX = 0.0009 ! ! D4 D(5,2,3,4) 163.8294 -DE/DX = 0.0009 ! ! D5 D(5,2,3,7) -74.8416 -DE/DX = -0.0002 ! ! D6 D(5,2,3,8) 45.1708 -DE/DX = -0.0002 ! ! D7 D(6,2,3,4) -76.1583 -DE/DX = 0.0009 ! ! D8 D(6,2,3,7) 45.1707 -DE/DX = -0.0002 ! ! D9 D(6,2,3,8) 165.1831 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00070487 RMS(Int)= 0.00126600 Iteration 2 RMS(Cart)= 0.00000151 RMS(Int)= 0.00126600 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126600 Iteration 1 RMS(Cart)= 0.00041513 RMS(Int)= 0.00074536 Iteration 2 RMS(Cart)= 0.00024452 RMS(Int)= 0.00083070 Iteration 3 RMS(Cart)= 0.00014402 RMS(Int)= 0.00094611 Iteration 4 RMS(Cart)= 0.00008482 RMS(Int)= 0.00102933 Iteration 5 RMS(Cart)= 0.00004995 RMS(Int)= 0.00108235 Iteration 6 RMS(Cart)= 0.00002942 RMS(Int)= 0.00111475 Iteration 7 RMS(Cart)= 0.00001732 RMS(Int)= 0.00113419 Iteration 8 RMS(Cart)= 0.00001020 RMS(Int)= 0.00114577 Iteration 9 RMS(Cart)= 0.00000601 RMS(Int)= 0.00115262 Iteration 10 RMS(Cart)= 0.00000354 RMS(Int)= 0.00115668 Iteration 11 RMS(Cart)= 0.00000208 RMS(Int)= 0.00115907 Iteration 12 RMS(Cart)= 0.00000123 RMS(Int)= 0.00116048 Iteration 13 RMS(Cart)= 0.00000072 RMS(Int)= 0.00116131 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.012092 -0.379130 0.069927 2 6 0 0.004541 -0.004162 1.095838 3 6 0 1.426186 0.004159 1.664118 4 1 0 2.145414 0.379133 0.932356 5 1 0 -0.666498 -0.623092 1.694922 6 1 0 -0.416234 1.004437 1.069624 7 1 0 1.499352 0.623095 2.560685 8 1 0 1.749092 -1.004438 1.935181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092415 0.000000 3 C 2.181054 1.531040 0.000000 4 H 2.444090 2.181049 1.092414 0.000000 5 H 1.768720 1.091911 2.184884 3.081040 0.000000 6 H 1.754133 1.093165 2.179103 2.640433 1.761386 7 H 3.081038 2.184877 1.091911 1.768720 2.644510 8 H 2.640445 2.179107 1.093166 1.754137 2.457279 6 7 8 6 H 0.000000 7 H 2.457266 0.000000 8 H 3.077890 1.761388 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.8091759 19.9183667 19.8855405 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1783955515 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.75D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000213 0.001039 -0.000533 Rot= 1.000000 -0.000087 -0.000000 0.000217 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8576394556 A.U. after 6 cycles NFock= 6 Conv=0.25D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000294975 -0.002003813 0.000725024 2 6 0.000277766 0.002847397 -0.000705166 3 6 0.000284889 -0.002847394 -0.000702380 4 1 -0.000286108 0.002003811 0.000728458 5 1 -0.000095660 0.000082576 0.000117171 6 1 0.000130790 -0.000044233 -0.000129676 7 1 -0.000011373 -0.000082573 0.000150764 8 1 -0.000005329 0.000044230 -0.000184195 ------------------------------------------------------------------- Cartesian Forces: Max 0.002847397 RMS 0.001055760 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001657514 RMS 0.000492932 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 87 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01349 0.05294 0.05350 0.05411 0.15979 Eigenvalues --- 0.16000 0.16000 0.16000 0.16040 0.16735 Eigenvalues --- 0.28257 0.34626 0.34636 0.34636 0.34636 Eigenvalues --- 0.34640 0.356251000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.54195525D-06 EMin= 1.34948226D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00280187 RMS(Int)= 0.00000627 Iteration 2 RMS(Cart)= 0.00000616 RMS(Int)= 0.00000141 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000141 Iteration 1 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000074 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06437 0.00001 0.00000 0.00002 0.00002 2.06439 R2 2.89325 -0.00002 0.00000 -0.00024 -0.00024 2.89301 R3 2.06341 0.00008 0.00000 0.00004 0.00004 2.06346 R4 2.06578 -0.00009 0.00000 -0.00001 -0.00001 2.06577 R5 2.06436 0.00001 0.00000 0.00002 0.00002 2.06439 R6 2.06341 0.00008 0.00000 0.00004 0.00004 2.06346 R7 2.06578 -0.00009 0.00000 -0.00001 -0.00001 2.06578 A1 1.94398 0.00002 0.00000 -0.00006 -0.00006 1.94392 A2 1.88739 -0.00054 0.00000 0.00262 0.00262 1.89001 A3 1.86326 0.00055 0.00000 -0.00256 -0.00256 1.86070 A4 1.94989 -0.00025 0.00000 0.00135 0.00135 1.95124 A5 1.94046 0.00021 0.00000 -0.00150 -0.00150 1.93896 A6 1.87506 0.00002 0.00000 0.00008 0.00008 1.87514 A7 1.94397 0.00002 0.00000 -0.00006 -0.00006 1.94391 A8 1.94988 -0.00025 0.00000 0.00135 0.00135 1.95123 A9 1.94046 0.00021 0.00000 -0.00150 -0.00150 1.93896 A10 1.88739 -0.00054 0.00000 0.00262 0.00262 1.89001 A11 1.86327 0.00055 0.00000 -0.00256 -0.00256 1.86071 A12 1.87506 0.00002 0.00000 0.00008 0.00008 1.87514 D1 0.75049 0.00166 0.00000 0.00000 0.00000 0.75049 D2 2.86329 0.00081 0.00000 0.00426 0.00426 2.86755 D3 -1.32526 0.00081 0.00000 0.00425 0.00425 -1.32101 D4 2.86330 0.00081 0.00000 0.00426 0.00426 2.86756 D5 -1.30707 -0.00004 0.00000 0.00852 0.00852 -1.29856 D6 0.78755 -0.00004 0.00000 0.00851 0.00851 0.79606 D7 -1.32526 0.00081 0.00000 0.00425 0.00425 -1.32100 D8 0.78755 -0.00004 0.00000 0.00851 0.00851 0.79606 D9 2.88218 -0.00004 0.00000 0.00850 0.00850 2.89068 Item Value Threshold Converged? Maximum Force 0.000122 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.006705 0.001800 NO RMS Displacement 0.002802 0.001200 NO Predicted change in Energy=-2.780811D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.011699 -0.380655 0.070602 2 6 0 0.004415 -0.005157 1.096340 3 6 0 1.425931 0.005154 1.664569 4 1 0 2.144664 0.380658 0.932574 5 1 0 -0.667994 -0.620865 1.697249 6 1 0 -0.414599 1.004063 1.066282 7 1 0 1.498832 0.620868 2.563403 8 1 0 1.750211 -1.004063 1.931633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092427 0.000000 3 C 2.180908 1.530914 0.000000 4 H 2.443868 2.180903 1.092426 0.000000 5 H 1.770424 1.091934 2.185747 3.082015 0.000000 6 H 1.752470 1.093161 2.177915 2.637486 1.761454 7 H 3.082013 2.185740 1.091934 1.770424 2.643342 8 H 2.637498 2.177919 1.093161 1.752474 2.459571 6 7 8 6 H 0.000000 7 H 2.459557 0.000000 8 H 3.076979 1.761456 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.8042309 19.9252740 19.8847851 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1799611221 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.75D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000200 -0.000929 0.000501 Rot= 1.000000 0.000078 -0.000000 -0.000194 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8576422307 A.U. after 6 cycles NFock= 6 Conv=0.31D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000317962 -0.002258825 0.000832114 2 6 0.000311425 0.003433601 -0.000835734 3 6 0.000350500 -0.003433590 -0.000820186 4 1 -0.000343283 0.002258808 0.000821898 5 1 -0.000000730 0.000000711 -0.000000277 6 1 -0.000001082 -0.000000592 0.000000744 7 1 0.000000819 -0.000000706 0.000000233 8 1 0.000000311 0.000000593 0.000001208 ------------------------------------------------------------------- Cartesian Forces: Max 0.003433601 RMS 0.001240993 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001918906 RMS 0.000565596 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 87 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.78D-06 DEPred=-2.78D-06 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 1.99D-02 DXNew= 5.0454D-01 5.9781D-02 Trust test= 9.98D-01 RLast= 1.99D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01353 0.05280 0.05351 0.05426 0.15976 Eigenvalues --- 0.16000 0.16000 0.16000 0.16040 0.16735 Eigenvalues --- 0.28258 0.34626 0.34636 0.34636 0.34636 Eigenvalues --- 0.34640 0.356231000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.35294605D-02 Quartic linear search produced a step of -0.00004. Iteration 1 RMS(Cart)= 0.00001100 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06439 -0.00000 -0.00000 -0.00000 -0.00000 2.06439 R2 2.89301 0.00000 0.00000 0.00000 0.00000 2.89301 R3 2.06346 -0.00000 -0.00000 -0.00000 -0.00000 2.06346 R4 2.06577 -0.00000 0.00000 -0.00000 -0.00000 2.06577 R5 2.06439 -0.00000 -0.00000 -0.00000 -0.00000 2.06439 R6 2.06346 -0.00000 -0.00000 -0.00000 -0.00000 2.06346 R7 2.06578 -0.00000 0.00000 -0.00000 -0.00000 2.06577 A1 1.94392 -0.00000 0.00000 0.00002 0.00002 1.94393 A2 1.89001 -0.00063 -0.00000 -0.00000 -0.00000 1.89001 A3 1.86070 0.00065 0.00000 -0.00000 -0.00000 1.86070 A4 1.95124 -0.00034 -0.00000 0.00000 0.00000 1.95124 A5 1.93896 0.00034 0.00000 0.00000 0.00000 1.93896 A6 1.87514 0.00000 -0.00000 -0.00002 -0.00002 1.87512 A7 1.94391 -0.00000 0.00000 0.00002 0.00002 1.94393 A8 1.95123 -0.00034 -0.00000 0.00000 0.00000 1.95123 A9 1.93896 0.00034 0.00000 0.00000 0.00000 1.93897 A10 1.89001 -0.00063 -0.00000 -0.00000 -0.00000 1.89001 A11 1.86071 0.00065 0.00000 -0.00000 -0.00000 1.86071 A12 1.87514 0.00000 -0.00000 -0.00002 -0.00002 1.87513 D1 0.75049 0.00192 -0.00000 0.00000 0.00000 0.75049 D2 2.86755 0.00086 -0.00000 0.00001 0.00001 2.86756 D3 -1.32101 0.00087 -0.00000 -0.00001 -0.00001 -1.32102 D4 2.86756 0.00086 -0.00000 0.00001 0.00001 2.86757 D5 -1.29856 -0.00019 -0.00000 0.00002 0.00002 -1.29854 D6 0.79606 -0.00018 -0.00000 -0.00000 -0.00000 0.79606 D7 -1.32100 0.00087 -0.00000 -0.00001 -0.00001 -1.32101 D8 0.79606 -0.00018 -0.00000 -0.00000 -0.00000 0.79606 D9 2.89068 -0.00017 -0.00000 -0.00002 -0.00002 2.89066 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000034 0.001800 YES RMS Displacement 0.000011 0.001200 YES Predicted change in Energy=-5.890052D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0924 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5309 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0919 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0932 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0924 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0919 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0932 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.3782 -DE/DX = 0.0 ! ! A2 A(1,2,5) 108.2896 -DE/DX = -0.0006 ! ! A3 A(1,2,6) 106.6104 -DE/DX = 0.0007 ! ! A4 A(3,2,5) 111.7976 -DE/DX = -0.0003 ! ! A5 A(3,2,6) 111.0941 -DE/DX = 0.0003 ! ! A6 A(5,2,6) 107.4375 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.3778 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.7971 -DE/DX = -0.0003 ! ! A9 A(2,3,8) 111.0944 -DE/DX = 0.0003 ! ! A10 A(4,3,7) 108.2896 -DE/DX = -0.0006 ! ! A11 A(4,3,8) 106.6108 -DE/DX = 0.0007 ! ! A12 A(7,3,8) 107.4377 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 42.9998 -DE/DX = 0.0019 ! ! D2 D(1,2,3,7) 164.2988 -DE/DX = 0.0009 ! ! D3 D(1,2,3,8) -75.6884 -DE/DX = 0.0009 ! ! D4 D(5,2,3,4) 164.2993 -DE/DX = 0.0009 ! ! D5 D(5,2,3,7) -74.4018 -DE/DX = -0.0002 ! ! D6 D(5,2,3,8) 45.611 -DE/DX = -0.0002 ! ! D7 D(6,2,3,4) -75.688 -DE/DX = 0.0009 ! ! D8 D(6,2,3,7) 45.6109 -DE/DX = -0.0002 ! ! D9 D(6,2,3,8) 165.6237 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00070545 RMS(Int)= 0.00126603 Iteration 2 RMS(Cart)= 0.00000151 RMS(Int)= 0.00126603 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126603 Iteration 1 RMS(Cart)= 0.00041549 RMS(Int)= 0.00074540 Iteration 2 RMS(Cart)= 0.00024474 RMS(Int)= 0.00083075 Iteration 3 RMS(Cart)= 0.00014415 RMS(Int)= 0.00094616 Iteration 4 RMS(Cart)= 0.00008490 RMS(Int)= 0.00102940 Iteration 5 RMS(Cart)= 0.00005000 RMS(Int)= 0.00108242 Iteration 6 RMS(Cart)= 0.00002945 RMS(Int)= 0.00111483 Iteration 7 RMS(Cart)= 0.00001734 RMS(Int)= 0.00113428 Iteration 8 RMS(Cart)= 0.00001021 RMS(Int)= 0.00114586 Iteration 9 RMS(Cart)= 0.00000602 RMS(Int)= 0.00115272 Iteration 10 RMS(Cart)= 0.00000354 RMS(Int)= 0.00115677 Iteration 11 RMS(Cart)= 0.00000209 RMS(Int)= 0.00115916 Iteration 12 RMS(Cart)= 0.00000123 RMS(Int)= 0.00116057 Iteration 13 RMS(Cart)= 0.00000072 RMS(Int)= 0.00116140 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.012589 -0.383093 0.071411 2 6 0 0.004612 -0.004045 1.095825 3 6 0 1.426143 0.004042 1.664059 4 1 0 2.144751 0.383096 0.933773 5 1 0 -0.667248 -0.619881 1.697214 6 1 0 -0.414642 1.005082 1.066028 7 1 0 1.498315 0.619884 2.562863 8 1 0 1.750417 -1.005083 1.931478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092428 0.000000 3 C 2.180906 1.530916 0.000000 4 H 2.446392 2.180902 1.092427 0.000000 5 H 1.768582 1.091934 2.184643 3.081582 0.000000 6 H 1.754407 1.093161 2.179039 2.637205 1.761452 7 H 3.081579 2.184637 1.091934 1.768582 2.641218 8 H 2.637217 2.179043 1.093161 1.754410 2.459342 6 7 8 6 H 0.000000 7 H 2.459329 0.000000 8 H 3.078514 1.761454 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.8031996 19.9210632 19.8888810 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1798495302 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000215 0.001037 -0.000538 Rot= 1.000000 -0.000087 -0.000000 0.000217 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8576797199 A.U. after 6 cycles NFock= 6 Conv=0.25D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000291523 -0.001949166 0.000713927 2 6 0.000274037 0.002764402 -0.000694150 3 6 0.000279996 -0.002764398 -0.000691826 4 1 -0.000280957 0.001949156 0.000718038 5 1 -0.000095510 0.000083094 0.000116901 6 1 0.000130702 -0.000044925 -0.000129414 7 1 -0.000011296 -0.000083085 0.000150462 8 1 -0.000005450 0.000044923 -0.000183937 ------------------------------------------------------------------- Cartesian Forces: Max 0.002764402 RMS 0.001027061 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001613967 RMS 0.000480226 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 88 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01353 0.05296 0.05351 0.05410 0.15979 Eigenvalues --- 0.16000 0.16000 0.16000 0.16041 0.16735 Eigenvalues --- 0.28258 0.34626 0.34636 0.34636 0.34636 Eigenvalues --- 0.34640 0.356231000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.52327361D-06 EMin= 1.35274226D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00279421 RMS(Int)= 0.00000624 Iteration 2 RMS(Cart)= 0.00000613 RMS(Int)= 0.00000140 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000140 Iteration 1 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000074 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06439 0.00001 0.00000 0.00002 0.00002 2.06441 R2 2.89301 -0.00002 0.00000 -0.00023 -0.00023 2.89278 R3 2.06346 0.00008 0.00000 0.00004 0.00004 2.06350 R4 2.06577 -0.00009 0.00000 -0.00001 -0.00001 2.06576 R5 2.06439 0.00001 0.00000 0.00002 0.00002 2.06441 R6 2.06346 0.00008 0.00000 0.00004 0.00004 2.06350 R7 2.06577 -0.00009 0.00000 -0.00001 -0.00001 2.06576 A1 1.94391 0.00002 0.00000 -0.00006 -0.00006 1.94385 A2 1.88713 -0.00053 0.00000 0.00261 0.00261 1.88974 A3 1.86367 0.00054 0.00000 -0.00255 -0.00255 1.86112 A4 1.94968 -0.00024 0.00000 0.00135 0.00134 1.95103 A5 1.94052 0.00020 0.00000 -0.00149 -0.00149 1.93903 A6 1.87514 0.00002 0.00000 0.00008 0.00008 1.87522 A7 1.94391 0.00002 0.00000 -0.00006 -0.00006 1.94385 A8 1.94967 -0.00024 0.00000 0.00135 0.00134 1.95102 A9 1.94053 0.00020 0.00000 -0.00149 -0.00149 1.93904 A10 1.88713 -0.00053 0.00000 0.00261 0.00261 1.88974 A11 1.86368 0.00054 0.00000 -0.00255 -0.00255 1.86113 A12 1.87514 0.00002 0.00000 0.00008 0.00008 1.87522 D1 0.75921 0.00161 0.00000 0.00000 0.00000 0.75922 D2 2.87150 0.00079 0.00000 0.00425 0.00425 2.87574 D3 -1.31706 0.00079 0.00000 0.00424 0.00424 -1.31282 D4 2.87151 0.00079 0.00000 0.00425 0.00425 2.87575 D5 -1.29940 -0.00004 0.00000 0.00849 0.00849 -1.29090 D6 0.79524 -0.00003 0.00000 0.00848 0.00848 0.80372 D7 -1.31705 0.00079 0.00000 0.00424 0.00424 -1.31281 D8 0.79524 -0.00003 0.00000 0.00848 0.00848 0.80372 D9 2.88987 -0.00003 0.00000 0.00848 0.00847 2.89834 Item Value Threshold Converged? Maximum Force 0.000122 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.006685 0.001800 NO RMS Displacement 0.002795 0.001200 NO Predicted change in Energy=-2.771257D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.012198 -0.384611 0.072089 2 6 0 0.004483 -0.005036 1.096329 3 6 0 1.425889 0.005034 1.664513 4 1 0 2.144001 0.384614 0.933995 5 1 0 -0.668743 -0.617650 1.699522 6 1 0 -0.413011 1.004694 1.062697 7 1 0 1.497808 0.617653 2.565566 8 1 0 1.751533 -1.004695 1.927941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092439 0.000000 3 C 2.180764 1.530794 0.000000 4 H 2.446177 2.180760 1.092439 0.000000 5 H 1.770282 1.091957 2.185508 3.082546 0.000000 6 H 1.752748 1.093156 2.177857 2.634269 1.761518 7 H 3.082544 2.185501 1.091957 1.770281 2.640066 8 H 2.634281 2.177861 1.093156 1.752752 2.461649 6 7 8 6 H 0.000000 7 H 2.461635 0.000000 8 H 3.077587 1.761520 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7983668 19.9279173 19.8880335 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1813778307 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000201 -0.000925 0.000503 Rot= 1.000000 0.000077 0.000000 -0.000193 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8576824855 A.U. after 6 cycles NFock= 6 Conv=0.31D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000314518 -0.002202724 0.000821655 2 6 0.000308275 0.003348227 -0.000825127 3 6 0.000345471 -0.003348216 -0.000810330 4 1 -0.000338566 0.002202700 0.000811945 5 1 -0.000000716 0.000000709 -0.000000275 6 1 -0.000001054 -0.000000581 0.000000726 7 1 0.000000808 -0.000000698 0.000000222 8 1 0.000000300 0.000000583 0.000001184 ------------------------------------------------------------------- Cartesian Forces: Max 0.003348227 RMS 0.001211487 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001874456 RMS 0.000552509 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 88 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.77D-06 DEPred=-2.77D-06 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 1.99D-02 DXNew= 5.0454D-01 5.9602D-02 Trust test= 9.98D-01 RLast= 1.99D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01356 0.05282 0.05351 0.05426 0.15976 Eigenvalues --- 0.16000 0.16000 0.16000 0.16042 0.16735 Eigenvalues --- 0.28259 0.34626 0.34636 0.34636 0.34636 Eigenvalues --- 0.34640 0.356221000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.35613587D-02 Quartic linear search produced a step of -0.00002. Iteration 1 RMS(Cart)= 0.00001075 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06441 -0.00000 -0.00000 -0.00000 -0.00000 2.06441 R2 2.89278 0.00000 0.00000 0.00000 0.00000 2.89278 R3 2.06350 -0.00000 -0.00000 -0.00000 -0.00000 2.06350 R4 2.06576 -0.00000 0.00000 -0.00000 -0.00000 2.06576 R5 2.06441 -0.00000 -0.00000 -0.00000 -0.00000 2.06441 R6 2.06350 -0.00000 -0.00000 -0.00000 -0.00000 2.06350 R7 2.06576 -0.00000 0.00000 -0.00000 -0.00000 2.06576 A1 1.94385 -0.00000 0.00000 0.00002 0.00002 1.94387 A2 1.88974 -0.00062 -0.00000 -0.00000 -0.00000 1.88974 A3 1.86112 0.00064 0.00000 -0.00000 -0.00000 1.86112 A4 1.95103 -0.00033 -0.00000 0.00000 0.00000 1.95103 A5 1.93903 0.00034 0.00000 0.00000 0.00000 1.93903 A6 1.87522 0.00000 -0.00000 -0.00002 -0.00002 1.87520 A7 1.94385 -0.00000 0.00000 0.00002 0.00002 1.94386 A8 1.95102 -0.00033 -0.00000 0.00000 0.00000 1.95102 A9 1.93904 0.00034 0.00000 0.00000 0.00000 1.93904 A10 1.88974 -0.00062 -0.00000 -0.00000 -0.00000 1.88974 A11 1.86113 0.00064 0.00000 -0.00000 -0.00000 1.86112 A12 1.87522 0.00000 -0.00000 -0.00002 -0.00002 1.87520 D1 0.75922 0.00187 -0.00000 0.00000 0.00000 0.75922 D2 2.87574 0.00084 -0.00000 0.00001 0.00001 2.87575 D3 -1.31282 0.00085 -0.00000 -0.00001 -0.00001 -1.31283 D4 2.87575 0.00084 -0.00000 0.00001 0.00001 2.87576 D5 -1.29090 -0.00018 -0.00000 0.00002 0.00002 -1.29089 D6 0.80372 -0.00018 -0.00000 -0.00000 -0.00000 0.80372 D7 -1.31281 0.00085 -0.00000 -0.00001 -0.00001 -1.31282 D8 0.80372 -0.00018 -0.00000 -0.00000 -0.00000 0.80372 D9 2.89834 -0.00017 -0.00000 -0.00002 -0.00002 2.89833 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000034 0.001800 YES RMS Displacement 0.000011 0.001200 YES Predicted change in Energy=-5.760078D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0924 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5308 -DE/DX = 0.0 ! ! R3 R(2,5) 1.092 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0932 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0924 -DE/DX = 0.0 ! ! R6 R(3,7) 1.092 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0932 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.3745 -DE/DX = 0.0 ! ! A2 A(1,2,5) 108.2742 -DE/DX = -0.0006 ! ! A3 A(1,2,6) 106.6343 -DE/DX = 0.0006 ! ! A4 A(3,2,5) 111.7856 -DE/DX = -0.0003 ! ! A5 A(3,2,6) 111.0983 -DE/DX = 0.0003 ! ! A6 A(5,2,6) 107.442 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.3742 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.785 -DE/DX = -0.0003 ! ! A9 A(2,3,8) 111.0986 -DE/DX = 0.0003 ! ! A10 A(4,3,7) 108.2743 -DE/DX = -0.0006 ! ! A11 A(4,3,8) 106.6347 -DE/DX = 0.0006 ! ! A12 A(7,3,8) 107.4422 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 43.4998 -DE/DX = 0.0019 ! ! D2 D(1,2,3,7) 164.768 -DE/DX = 0.0008 ! ! D3 D(1,2,3,8) -75.2189 -DE/DX = 0.0009 ! ! D4 D(5,2,3,4) 164.7685 -DE/DX = 0.0008 ! ! D5 D(5,2,3,7) -73.9633 -DE/DX = -0.0002 ! ! D6 D(5,2,3,8) 46.0498 -DE/DX = -0.0002 ! ! D7 D(6,2,3,4) -75.2184 -DE/DX = 0.0009 ! ! D8 D(6,2,3,7) 46.0497 -DE/DX = -0.0002 ! ! D9 D(6,2,3,8) 166.0628 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00070604 RMS(Int)= 0.00126605 Iteration 2 RMS(Cart)= 0.00000151 RMS(Int)= 0.00126605 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126605 Iteration 1 RMS(Cart)= 0.00041586 RMS(Int)= 0.00074544 Iteration 2 RMS(Cart)= 0.00024497 RMS(Int)= 0.00083079 Iteration 3 RMS(Cart)= 0.00014429 RMS(Int)= 0.00094622 Iteration 4 RMS(Cart)= 0.00008498 RMS(Int)= 0.00102946 Iteration 5 RMS(Cart)= 0.00005005 RMS(Int)= 0.00108250 Iteration 6 RMS(Cart)= 0.00002948 RMS(Int)= 0.00111491 Iteration 7 RMS(Cart)= 0.00001736 RMS(Int)= 0.00113437 Iteration 8 RMS(Cart)= 0.00001023 RMS(Int)= 0.00114595 Iteration 9 RMS(Cart)= 0.00000602 RMS(Int)= 0.00115281 Iteration 10 RMS(Cart)= 0.00000355 RMS(Int)= 0.00115686 Iteration 11 RMS(Cart)= 0.00000209 RMS(Int)= 0.00115926 Iteration 12 RMS(Cart)= 0.00000123 RMS(Int)= 0.00116067 Iteration 13 RMS(Cart)= 0.00000072 RMS(Int)= 0.00116150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.013098 -0.387046 0.072906 2 6 0 0.004683 -0.003926 1.095808 3 6 0 1.426103 0.003923 1.663998 4 1 0 2.144089 0.387048 0.935208 5 1 0 -0.667990 -0.616668 1.699487 6 1 0 -0.413055 1.005712 1.062439 7 1 0 1.497287 0.616671 2.565021 8 1 0 1.751742 -1.005713 1.927784 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092440 0.000000 3 C 2.180763 1.530796 0.000000 4 H 2.448723 2.180759 1.092439 0.000000 5 H 1.768438 1.091957 2.184404 3.082103 0.000000 6 H 1.754684 1.093155 2.178981 2.633993 1.761516 7 H 3.082101 2.184398 1.091957 1.768438 2.637935 8 H 2.634005 2.178985 1.093155 1.754687 2.461418 6 7 8 6 H 0.000000 7 H 2.461405 0.000000 8 H 3.079123 1.761518 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7973655 19.9236656 19.8921688 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1812679537 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000218 0.001035 -0.000544 Rot= 1.000000 -0.000086 -0.000000 0.000216 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8577190313 A.U. after 6 cycles NFock= 6 Conv=0.25D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000287706 -0.001893378 0.000701925 2 6 0.000269933 0.002679677 -0.000682234 3 6 0.000274756 -0.002679672 -0.000680363 4 1 -0.000275448 0.001893359 0.000706709 5 1 -0.000095362 0.000083612 0.000116631 6 1 0.000130610 -0.000045613 -0.000129154 7 1 -0.000011218 -0.000083597 0.000150161 8 1 -0.000005567 0.000045612 -0.000183677 ------------------------------------------------------------------- Cartesian Forces: Max 0.002679677 RMS 0.000997695 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001569331 RMS 0.000467208 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 89 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01356 0.05299 0.05352 0.05409 0.15980 Eigenvalues --- 0.16000 0.16000 0.16000 0.16042 0.16735 Eigenvalues --- 0.28259 0.34626 0.34636 0.34636 0.34636 Eigenvalues --- 0.34640 0.356211000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.50514050D-06 EMin= 1.35592788D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00278678 RMS(Int)= 0.00000620 Iteration 2 RMS(Cart)= 0.00000610 RMS(Int)= 0.00000139 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000139 Iteration 1 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000075 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06441 0.00001 0.00000 0.00002 0.00002 2.06443 R2 2.89278 -0.00002 0.00000 -0.00023 -0.00023 2.89256 R3 2.06350 0.00008 0.00000 0.00004 0.00004 2.06354 R4 2.06576 -0.00009 0.00000 -0.00001 -0.00001 2.06575 R5 2.06441 0.00001 0.00000 0.00002 0.00002 2.06443 R6 2.06350 0.00008 0.00000 0.00004 0.00004 2.06354 R7 2.06576 -0.00009 0.00000 -0.00001 -0.00001 2.06575 A1 1.94385 0.00002 0.00000 -0.00005 -0.00006 1.94379 A2 1.88686 -0.00051 0.00000 0.00260 0.00260 1.88946 A3 1.86409 0.00052 0.00000 -0.00254 -0.00254 1.86154 A4 1.94947 -0.00023 0.00000 0.00134 0.00134 1.95081 A5 1.94060 0.00019 0.00000 -0.00149 -0.00149 1.93911 A6 1.87521 0.00002 0.00000 0.00008 0.00008 1.87529 A7 1.94384 0.00002 0.00000 -0.00005 -0.00006 1.94379 A8 1.94946 -0.00023 0.00000 0.00134 0.00134 1.95080 A9 1.94060 0.00019 0.00000 -0.00149 -0.00149 1.93911 A10 1.88686 -0.00051 0.00000 0.00260 0.00260 1.88946 A11 1.86409 0.00052 0.00000 -0.00254 -0.00254 1.86155 A12 1.87522 0.00002 0.00000 0.00008 0.00008 1.87530 D1 0.76794 0.00157 0.00000 0.00000 0.00000 0.76794 D2 2.87969 0.00077 0.00000 0.00423 0.00424 2.88392 D3 -1.30886 0.00077 0.00000 0.00423 0.00423 -1.30463 D4 2.87970 0.00077 0.00000 0.00423 0.00424 2.88393 D5 -1.29174 -0.00003 0.00000 0.00847 0.00847 -1.28327 D6 0.80290 -0.00003 0.00000 0.00846 0.00846 0.81135 D7 -1.30885 0.00077 0.00000 0.00423 0.00423 -1.30463 D8 0.80289 -0.00003 0.00000 0.00846 0.00846 0.81135 D9 2.89753 -0.00003 0.00000 0.00845 0.00845 2.90598 Item Value Threshold Converged? Maximum Force 0.000123 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.006665 0.001800 NO RMS Displacement 0.002787 0.001200 NO Predicted change in Energy=-2.761971D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.012710 -0.388557 0.073588 2 6 0 0.004552 -0.004913 1.096314 3 6 0 1.425850 0.004910 1.664455 4 1 0 2.143338 0.388559 0.935434 5 1 0 -0.669485 -0.614432 1.701775 6 1 0 -0.411430 1.005311 1.059117 7 1 0 1.496792 0.614434 2.567710 8 1 0 1.752854 -1.005311 1.924257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092451 0.000000 3 C 2.180626 1.530676 0.000000 4 H 2.448516 2.180622 1.092451 0.000000 5 H 1.770132 1.091981 2.185270 3.083058 0.000000 6 H 1.753029 1.093150 2.177804 2.631068 1.761581 7 H 3.083055 2.185264 1.091980 1.770132 2.636799 8 H 2.631079 2.177808 1.093150 1.753033 2.463739 6 7 8 6 H 0.000000 7 H 2.463726 0.000000 8 H 3.078180 1.761583 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7926470 19.9304650 19.8912281 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1827583248 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000202 -0.000921 0.000506 Rot= 1.000000 0.000077 0.000000 -0.000192 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8577217879 A.U. after 6 cycles NFock= 6 Conv=0.31D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000310708 -0.002145513 0.000810290 2 6 0.000304755 0.003261178 -0.000813615 3 6 0.000340085 -0.003261167 -0.000799563 4 1 -0.000333491 0.002145482 0.000801083 5 1 -0.000000702 0.000000707 -0.000000272 6 1 -0.000001026 -0.000000569 0.000000708 7 1 0.000000798 -0.000000690 0.000000211 8 1 0.000000288 0.000000572 0.000001159 ------------------------------------------------------------------- Cartesian Forces: Max 0.003261178 RMS 0.001181325 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001828943 RMS 0.000539108 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 89 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.76D-06 DEPred=-2.76D-06 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 1.98D-02 DXNew= 5.0454D-01 5.9429D-02 Trust test= 9.98D-01 RLast= 1.98D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01359 0.05284 0.05352 0.05424 0.15977 Eigenvalues --- 0.16000 0.16000 0.16000 0.16043 0.16735 Eigenvalues --- 0.28260 0.34627 0.34636 0.34636 0.34636 Eigenvalues --- 0.34640 0.356201000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.35924956D-02 Quartic linear search produced a step of 0.00000. Iteration 1 RMS(Cart)= 0.00001049 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06443 -0.00000 0.00000 -0.00000 -0.00000 2.06443 R2 2.89256 0.00000 -0.00000 0.00000 0.00000 2.89256 R3 2.06354 -0.00000 0.00000 -0.00000 -0.00000 2.06354 R4 2.06575 -0.00000 -0.00000 -0.00000 -0.00000 2.06575 R5 2.06443 -0.00000 0.00000 -0.00000 -0.00000 2.06443 R6 2.06354 -0.00000 0.00000 -0.00000 -0.00000 2.06354 R7 2.06575 -0.00000 -0.00000 -0.00000 -0.00000 2.06575 A1 1.94379 -0.00000 -0.00000 0.00002 0.00002 1.94381 A2 1.88946 -0.00060 0.00000 -0.00000 -0.00000 1.88946 A3 1.86154 0.00062 -0.00000 -0.00000 -0.00000 1.86154 A4 1.95081 -0.00033 0.00000 0.00000 0.00000 1.95081 A5 1.93911 0.00033 -0.00000 0.00000 0.00000 1.93911 A6 1.87529 0.00000 0.00000 -0.00001 -0.00001 1.87528 A7 1.94379 -0.00000 -0.00000 0.00002 0.00002 1.94380 A8 1.95080 -0.00033 0.00000 0.00000 0.00000 1.95080 A9 1.93911 0.00033 -0.00000 0.00000 0.00000 1.93912 A10 1.88946 -0.00060 0.00000 -0.00000 -0.00000 1.88946 A11 1.86155 0.00062 -0.00000 -0.00000 -0.00000 1.86155 A12 1.87530 0.00000 0.00000 -0.00001 -0.00001 1.87528 D1 0.76794 0.00183 0.00000 0.00000 0.00000 0.76794 D2 2.88392 0.00082 0.00000 0.00001 0.00001 2.88393 D3 -1.30463 0.00083 0.00000 -0.00001 -0.00001 -1.30464 D4 2.88393 0.00082 0.00000 0.00001 0.00001 2.88394 D5 -1.28327 -0.00018 0.00000 0.00002 0.00002 -1.28326 D6 0.81135 -0.00017 0.00000 -0.00000 -0.00000 0.81135 D7 -1.30463 0.00083 0.00000 -0.00001 -0.00001 -1.30463 D8 0.81135 -0.00017 0.00000 -0.00000 -0.00000 0.81135 D9 2.90598 -0.00017 0.00000 -0.00002 -0.00002 2.90596 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000033 0.001800 YES RMS Displacement 0.000011 0.001200 YES Predicted change in Energy=-5.626500D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0925 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5307 -DE/DX = 0.0 ! ! R3 R(2,5) 1.092 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0931 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0925 -DE/DX = 0.0 ! ! R6 R(3,7) 1.092 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0931 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.371 -DE/DX = 0.0 ! ! A2 A(1,2,5) 108.2583 -DE/DX = -0.0006 ! ! A3 A(1,2,6) 106.6586 -DE/DX = 0.0006 ! ! A4 A(3,2,5) 111.7733 -DE/DX = -0.0003 ! ! A5 A(3,2,6) 111.1028 -DE/DX = 0.0003 ! ! A6 A(5,2,6) 107.4463 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.3707 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.7728 -DE/DX = -0.0003 ! ! A9 A(2,3,8) 111.1031 -DE/DX = 0.0003 ! ! A10 A(4,3,7) 108.2583 -DE/DX = -0.0006 ! ! A11 A(4,3,8) 106.6589 -DE/DX = 0.0006 ! ! A12 A(7,3,8) 107.4465 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 43.9998 -DE/DX = 0.0018 ! ! D2 D(1,2,3,7) 165.2365 -DE/DX = 0.0008 ! ! D3 D(1,2,3,8) -74.75 -DE/DX = 0.0008 ! ! D4 D(5,2,3,4) 165.2371 -DE/DX = 0.0008 ! ! D5 D(5,2,3,7) -73.5262 -DE/DX = -0.0002 ! ! D6 D(5,2,3,8) 46.4872 -DE/DX = -0.0002 ! ! D7 D(6,2,3,4) -74.7496 -DE/DX = 0.0008 ! ! D8 D(6,2,3,7) 46.4871 -DE/DX = -0.0002 ! ! D9 D(6,2,3,8) 166.5005 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00070663 RMS(Int)= 0.00126607 Iteration 2 RMS(Cart)= 0.00000150 RMS(Int)= 0.00126607 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126607 Iteration 1 RMS(Cart)= 0.00041622 RMS(Int)= 0.00074548 Iteration 2 RMS(Cart)= 0.00024519 RMS(Int)= 0.00083083 Iteration 3 RMS(Cart)= 0.00014443 RMS(Int)= 0.00094627 Iteration 4 RMS(Cart)= 0.00008507 RMS(Int)= 0.00102953 Iteration 5 RMS(Cart)= 0.00005010 RMS(Int)= 0.00108257 Iteration 6 RMS(Cart)= 0.00002951 RMS(Int)= 0.00111499 Iteration 7 RMS(Cart)= 0.00001738 RMS(Int)= 0.00113445 Iteration 8 RMS(Cart)= 0.00001024 RMS(Int)= 0.00114603 Iteration 9 RMS(Cart)= 0.00000603 RMS(Int)= 0.00115290 Iteration 10 RMS(Cart)= 0.00000355 RMS(Int)= 0.00115695 Iteration 11 RMS(Cart)= 0.00000209 RMS(Int)= 0.00115935 Iteration 12 RMS(Cart)= 0.00000123 RMS(Int)= 0.00116076 Iteration 13 RMS(Cart)= 0.00000073 RMS(Int)= 0.00116159 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.013619 -0.390987 0.074415 2 6 0 0.004754 -0.003805 1.095788 3 6 0 1.426066 0.003802 1.663934 4 1 0 2.143427 0.390989 0.936660 5 1 0 -0.668725 -0.613452 1.701740 6 1 0 -0.411473 1.006327 1.058856 7 1 0 1.496266 0.613454 2.567160 8 1 0 1.753066 -1.006327 1.924098 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092452 0.000000 3 C 2.180625 1.530678 0.000000 4 H 2.451082 2.180621 1.092451 0.000000 5 H 1.768287 1.091980 2.184166 3.082605 0.000000 6 H 1.754964 1.093149 2.178928 2.630796 1.761579 7 H 3.082602 2.184160 1.091980 1.768287 2.634661 8 H 2.630808 2.178931 1.093149 1.754967 2.463507 6 7 8 6 H 0.000000 7 H 2.463493 0.000000 8 H 3.079716 1.761581 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7916764 19.9261727 19.8954027 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1826502260 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000220 0.001034 -0.000550 Rot= 1.000000 -0.000086 -0.000000 0.000216 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8577573676 A.U. after 6 cycles NFock= 6 Conv=0.25D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000283521 -0.001836494 0.000689018 2 6 0.000265450 0.002593288 -0.000669418 3 6 0.000269170 -0.002593283 -0.000667987 4 1 -0.000269581 0.001836465 0.000694471 5 1 -0.000095216 0.000084133 0.000116363 6 1 0.000130514 -0.000046295 -0.000128894 7 1 -0.000011138 -0.000084110 0.000149861 8 1 -0.000005679 0.000046296 -0.000183415 ------------------------------------------------------------------- Cartesian Forces: Max 0.002593288 RMS 0.000967683 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001523636 RMS 0.000453887 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 90 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01359 0.05301 0.05353 0.05408 0.15980 Eigenvalues --- 0.16000 0.16000 0.16000 0.16043 0.16735 Eigenvalues --- 0.28260 0.34627 0.34636 0.34636 0.34636 Eigenvalues --- 0.34640 0.356201000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.48756140D-06 EMin= 1.35903739D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00277957 RMS(Int)= 0.00000617 Iteration 2 RMS(Cart)= 0.00000607 RMS(Int)= 0.00000139 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000139 Iteration 1 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000075 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06443 0.00001 0.00000 0.00002 0.00002 2.06446 R2 2.89256 -0.00002 0.00000 -0.00022 -0.00022 2.89234 R3 2.06354 0.00008 0.00000 0.00004 0.00004 2.06359 R4 2.06575 -0.00009 0.00000 -0.00001 -0.00001 2.06574 R5 2.06443 0.00001 0.00000 0.00002 0.00002 2.06445 R6 2.06354 0.00008 0.00000 0.00004 0.00004 2.06359 R7 2.06575 -0.00009 0.00000 -0.00001 -0.00001 2.06574 A1 1.94379 0.00002 0.00000 -0.00005 -0.00005 1.94373 A2 1.88658 -0.00050 0.00000 0.00260 0.00259 1.88918 A3 1.86451 0.00051 0.00000 -0.00254 -0.00254 1.86197 A4 1.94926 -0.00022 0.00000 0.00134 0.00134 1.95060 A5 1.94068 0.00018 0.00000 -0.00148 -0.00148 1.93919 A6 1.87529 0.00002 0.00000 0.00008 0.00008 1.87537 A7 1.94378 0.00002 0.00000 -0.00005 -0.00005 1.94373 A8 1.94925 -0.00022 0.00000 0.00134 0.00134 1.95059 A9 1.94068 0.00018 0.00000 -0.00148 -0.00148 1.93920 A10 1.88658 -0.00050 0.00000 0.00260 0.00259 1.88918 A11 1.86452 0.00051 0.00000 -0.00254 -0.00254 1.86198 A12 1.87529 0.00002 0.00000 0.00008 0.00008 1.87537 D1 0.77667 0.00152 0.00000 0.00000 0.00000 0.77667 D2 2.88786 0.00075 0.00000 0.00422 0.00422 2.89209 D3 -1.30068 0.00075 0.00000 0.00421 0.00421 -1.29646 D4 2.88787 0.00075 0.00000 0.00422 0.00422 2.89210 D5 -1.28411 -0.00003 0.00000 0.00844 0.00845 -1.27567 D6 0.81053 -0.00003 0.00000 0.00844 0.00844 0.81897 D7 -1.30067 0.00075 0.00000 0.00421 0.00421 -1.29646 D8 0.81053 -0.00003 0.00000 0.00844 0.00844 0.81896 D9 2.90517 -0.00003 0.00000 0.00843 0.00843 2.91360 Item Value Threshold Converged? Maximum Force 0.000123 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.006645 0.001800 NO RMS Displacement 0.002780 0.001200 NO Predicted change in Energy=-2.752955D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.013234 -0.392491 0.075100 2 6 0 0.004620 -0.004788 1.096296 3 6 0 1.425813 0.004785 1.664395 4 1 0 2.142676 0.392494 0.936890 5 1 0 -0.670219 -0.611211 1.704010 6 1 0 -0.409853 1.005912 1.055544 7 1 0 1.495783 0.611213 2.569835 8 1 0 1.754175 -1.005912 1.920582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092463 0.000000 3 C 2.180492 1.530562 0.000000 4 H 2.450884 2.180488 1.092462 0.000000 5 H 1.769977 1.092004 2.185034 3.083549 0.000000 6 H 1.753314 1.093143 2.177757 2.627882 1.761642 7 H 3.083547 2.185027 1.092004 1.769976 2.633542 8 H 2.627893 2.177760 1.093143 1.753317 2.465843 6 7 8 6 H 0.000000 7 H 2.465829 0.000000 8 H 3.078757 1.761644 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7870744 19.9329161 19.8943677 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1841020304 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000203 -0.000917 0.000509 Rot= 1.000000 0.000077 0.000000 -0.000192 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8577601153 A.U. after 6 cycles NFock= 6 Conv=0.31D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000306529 -0.002087238 0.000798019 2 6 0.000300864 0.003172520 -0.000801198 3 6 0.000334345 -0.003172509 -0.000787885 4 1 -0.000328059 0.002087199 0.000789309 5 1 -0.000000688 0.000000706 -0.000000268 6 1 -0.000000997 -0.000000558 0.000000689 7 1 0.000000787 -0.000000682 0.000000199 8 1 0.000000277 0.000000561 0.000001134 ------------------------------------------------------------------- Cartesian Forces: Max 0.003172520 RMS 0.001150527 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001782397 RMS 0.000525401 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 90 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.75D-06 DEPred=-2.75D-06 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 1.98D-02 DXNew= 5.0454D-01 5.9260D-02 Trust test= 9.98D-01 RLast= 1.98D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01362 0.05287 0.05353 0.05423 0.15977 Eigenvalues --- 0.16000 0.16000 0.16000 0.16044 0.16735 Eigenvalues --- 0.28261 0.34627 0.34636 0.34636 0.34636 Eigenvalues --- 0.34640 0.356181000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.36228533D-02 Quartic linear search produced a step of 0.00002. Iteration 1 RMS(Cart)= 0.00001024 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R2 2.89234 0.00000 -0.00000 0.00000 0.00000 2.89235 R3 2.06359 -0.00000 0.00000 -0.00000 -0.00000 2.06359 R4 2.06574 -0.00000 -0.00000 -0.00000 -0.00000 2.06574 R5 2.06445 -0.00000 0.00000 -0.00000 -0.00000 2.06445 R6 2.06359 -0.00000 0.00000 -0.00000 -0.00000 2.06359 R7 2.06574 -0.00000 -0.00000 -0.00000 -0.00000 2.06574 A1 1.94373 -0.00000 -0.00000 0.00002 0.00002 1.94375 A2 1.88918 -0.00059 0.00000 -0.00000 -0.00000 1.88917 A3 1.86197 0.00061 -0.00000 -0.00000 -0.00000 1.86197 A4 1.95060 -0.00032 0.00000 0.00000 0.00000 1.95060 A5 1.93919 0.00032 -0.00000 0.00000 0.00000 1.93919 A6 1.87537 0.00000 0.00000 -0.00001 -0.00001 1.87535 A7 1.94373 -0.00000 -0.00000 0.00002 0.00002 1.94375 A8 1.95059 -0.00032 0.00000 0.00000 0.00000 1.95059 A9 1.93920 0.00032 -0.00000 0.00000 0.00000 1.93920 A10 1.88918 -0.00059 0.00000 -0.00000 -0.00000 1.88917 A11 1.86198 0.00061 -0.00000 -0.00000 -0.00000 1.86198 A12 1.87537 0.00000 0.00000 -0.00001 -0.00001 1.87535 D1 0.77667 0.00178 0.00000 0.00000 0.00000 0.77667 D2 2.89209 0.00080 0.00000 0.00001 0.00001 2.89210 D3 -1.29646 0.00081 0.00000 -0.00001 -0.00001 -1.29647 D4 2.89210 0.00080 0.00000 0.00001 0.00001 2.89211 D5 -1.27567 -0.00017 0.00000 0.00002 0.00002 -1.27565 D6 0.81897 -0.00017 0.00000 -0.00000 -0.00000 0.81896 D7 -1.29646 0.00081 0.00000 -0.00001 -0.00001 -1.29646 D8 0.81896 -0.00017 0.00000 -0.00000 -0.00000 0.81896 D9 2.91360 -0.00016 0.00000 -0.00002 -0.00002 2.91358 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000032 0.001800 YES RMS Displacement 0.000010 0.001200 YES Predicted change in Energy=-5.489397D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0925 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5306 -DE/DX = 0.0 ! ! R3 R(2,5) 1.092 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0931 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0925 -DE/DX = 0.0 ! ! R6 R(3,7) 1.092 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0931 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.3677 -DE/DX = 0.0 ! ! A2 A(1,2,5) 108.2418 -DE/DX = -0.0006 ! ! A3 A(1,2,6) 106.6832 -DE/DX = 0.0006 ! ! A4 A(3,2,5) 111.761 -DE/DX = -0.0003 ! ! A5 A(3,2,6) 111.1075 -DE/DX = 0.0003 ! ! A6 A(5,2,6) 107.4505 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.3674 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.7605 -DE/DX = -0.0003 ! ! A9 A(2,3,8) 111.1077 -DE/DX = 0.0003 ! ! A10 A(4,3,7) 108.2419 -DE/DX = -0.0006 ! ! A11 A(4,3,8) 106.6835 -DE/DX = 0.0006 ! ! A12 A(7,3,8) 107.4507 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 44.4998 -DE/DX = 0.0018 ! ! D2 D(1,2,3,7) 165.7044 -DE/DX = 0.0008 ! ! D3 D(1,2,3,8) -74.2819 -DE/DX = 0.0008 ! ! D4 D(5,2,3,4) 165.705 -DE/DX = 0.0008 ! ! D5 D(5,2,3,7) -73.0905 -DE/DX = -0.0002 ! ! D6 D(5,2,3,8) 46.9232 -DE/DX = -0.0002 ! ! D7 D(6,2,3,4) -74.2815 -DE/DX = 0.0008 ! ! D8 D(6,2,3,7) 46.9231 -DE/DX = -0.0002 ! ! D9 D(6,2,3,8) 166.9368 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00070723 RMS(Int)= 0.00126610 Iteration 2 RMS(Cart)= 0.00000150 RMS(Int)= 0.00126610 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126610 Iteration 1 RMS(Cart)= 0.00041659 RMS(Int)= 0.00074552 Iteration 2 RMS(Cart)= 0.00024541 RMS(Int)= 0.00083088 Iteration 3 RMS(Cart)= 0.00014456 RMS(Int)= 0.00094632 Iteration 4 RMS(Cart)= 0.00008515 RMS(Int)= 0.00102959 Iteration 5 RMS(Cart)= 0.00005016 RMS(Int)= 0.00108264 Iteration 6 RMS(Cart)= 0.00002954 RMS(Int)= 0.00111506 Iteration 7 RMS(Cart)= 0.00001740 RMS(Int)= 0.00113453 Iteration 8 RMS(Cart)= 0.00001025 RMS(Int)= 0.00114612 Iteration 9 RMS(Cart)= 0.00000604 RMS(Int)= 0.00115298 Iteration 10 RMS(Cart)= 0.00000356 RMS(Int)= 0.00115704 Iteration 11 RMS(Cart)= 0.00000209 RMS(Int)= 0.00115943 Iteration 12 RMS(Cart)= 0.00000123 RMS(Int)= 0.00116085 Iteration 13 RMS(Cart)= 0.00000073 RMS(Int)= 0.00116168 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.014153 -0.394917 0.075936 2 6 0 0.004825 -0.003682 1.095764 3 6 0 1.426031 0.003679 1.663869 4 1 0 2.142766 0.394920 0.938130 5 1 0 -0.669453 -0.610233 1.703974 6 1 0 -0.409897 1.006926 1.055279 7 1 0 1.495253 0.610235 2.569280 8 1 0 1.754389 -1.006927 1.920420 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092463 0.000000 3 C 2.180491 1.530564 0.000000 4 H 2.453471 2.180487 1.092463 0.000000 5 H 1.768130 1.092004 2.183929 3.083086 0.000000 6 H 1.755247 1.093143 2.178880 2.627616 1.761640 7 H 3.083084 2.183923 1.092003 1.768130 2.631396 8 H 2.627626 2.178884 1.093143 1.755250 2.465608 6 7 8 6 H 0.000000 7 H 2.465595 0.000000 8 H 3.080294 1.761642 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7861353 19.9285836 19.8985811 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1839957723 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000222 0.001032 -0.000555 Rot= 1.000000 -0.000086 -0.000000 0.000215 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8577947070 A.U. after 6 cycles NFock= 6 Conv=0.26D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000278967 -0.001778558 0.000675205 2 6 0.000260587 0.002505306 -0.000655701 3 6 0.000263239 -0.002505299 -0.000654697 4 1 -0.000263358 0.001778520 0.000681320 5 1 -0.000095071 0.000084654 0.000116096 6 1 0.000130413 -0.000046973 -0.000128636 7 1 -0.000011056 -0.000084624 0.000149563 8 1 -0.000005787 0.000046975 -0.000183151 ------------------------------------------------------------------- Cartesian Forces: Max 0.002505306 RMS 0.000937048 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001476912 RMS 0.000440274 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 91 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01362 0.05304 0.05353 0.05407 0.15980 Eigenvalues --- 0.16000 0.16000 0.16000 0.16044 0.16735 Eigenvalues --- 0.28261 0.34627 0.34636 0.34636 0.34636 Eigenvalues --- 0.34640 0.356181000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.47054212D-06 EMin= 1.36206896D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00277261 RMS(Int)= 0.00000614 Iteration 2 RMS(Cart)= 0.00000604 RMS(Int)= 0.00000138 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000138 Iteration 1 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000075 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06446 0.00001 0.00000 0.00002 0.00002 2.06448 R2 2.89235 -0.00002 0.00000 -0.00021 -0.00021 2.89213 R3 2.06359 0.00008 0.00000 0.00004 0.00004 2.06363 R4 2.06574 -0.00009 0.00000 -0.00001 -0.00001 2.06573 R5 2.06446 0.00001 0.00000 0.00002 0.00002 2.06448 R6 2.06359 0.00008 0.00000 0.00004 0.00004 2.06363 R7 2.06574 -0.00009 0.00000 -0.00001 -0.00001 2.06573 A1 1.94373 0.00002 0.00000 -0.00005 -0.00005 1.94368 A2 1.88629 -0.00048 0.00000 0.00259 0.00258 1.88888 A3 1.86494 0.00049 0.00000 -0.00253 -0.00253 1.86241 A4 1.94904 -0.00021 0.00000 0.00134 0.00134 1.95038 A5 1.94076 0.00018 0.00000 -0.00148 -0.00148 1.93928 A6 1.87536 0.00002 0.00000 0.00007 0.00007 1.87544 A7 1.94372 0.00002 0.00000 -0.00005 -0.00005 1.94367 A8 1.94903 -0.00021 0.00000 0.00134 0.00134 1.95037 A9 1.94076 0.00018 0.00000 -0.00148 -0.00148 1.93928 A10 1.88630 -0.00048 0.00000 0.00259 0.00258 1.88888 A11 1.86494 0.00049 0.00000 -0.00253 -0.00253 1.86241 A12 1.87537 0.00002 0.00000 0.00007 0.00007 1.87544 D1 0.78539 0.00148 0.00000 0.00000 0.00000 0.78540 D2 2.89603 0.00073 0.00000 0.00421 0.00421 2.90024 D3 -1.29251 0.00073 0.00000 0.00420 0.00420 -1.28830 D4 2.89604 0.00073 0.00000 0.00421 0.00421 2.90025 D5 -1.27651 -0.00002 0.00000 0.00842 0.00842 -1.26809 D6 0.81814 -0.00002 0.00000 0.00841 0.00841 0.82655 D7 -1.29250 0.00073 0.00000 0.00420 0.00420 -1.28830 D8 0.81814 -0.00002 0.00000 0.00841 0.00841 0.82655 D9 2.91279 -0.00002 0.00000 0.00840 0.00840 2.92119 Item Value Threshold Converged? Maximum Force 0.000123 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.006626 0.001800 NO RMS Displacement 0.002773 0.001200 NO Predicted change in Energy=-2.744214D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.013770 -0.396415 0.076624 2 6 0 0.004687 -0.004660 1.096274 3 6 0 1.425779 0.004658 1.664333 4 1 0 2.142014 0.396418 0.938365 5 1 0 -0.670946 -0.607987 1.706225 6 1 0 -0.408282 1.006497 1.051976 7 1 0 1.494783 0.607989 2.571941 8 1 0 1.755496 -1.006498 1.916914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092474 0.000000 3 C 2.180363 1.530450 0.000000 4 H 2.453281 2.180359 1.092474 0.000000 5 H 1.769815 1.092027 2.184798 3.084021 0.000000 6 H 1.753601 1.093136 2.177715 2.624712 1.761702 7 H 3.084018 2.184792 1.092027 1.769814 2.630293 8 H 2.624723 2.177718 1.093136 1.753604 2.467959 6 7 8 6 H 0.000000 7 H 2.467946 0.000000 8 H 3.079318 1.761704 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7816518 19.9352695 19.8974508 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1854083952 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000204 -0.000913 0.000511 Rot= 1.000000 0.000076 0.000000 -0.000191 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8577974461 A.U. after 6 cycles NFock= 6 Conv=0.31D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000301981 -0.002027943 0.000784843 2 6 0.000296599 0.003082323 -0.000787876 3 6 0.000328252 -0.003082312 -0.000775295 4 1 -0.000322271 0.002027897 0.000776623 5 1 -0.000000673 0.000000704 -0.000000263 6 1 -0.000000968 -0.000000546 0.000000671 7 1 0.000000777 -0.000000673 0.000000188 8 1 0.000000266 0.000000550 0.000001108 ------------------------------------------------------------------- Cartesian Forces: Max 0.003082323 RMS 0.001119114 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001734849 RMS 0.000511397 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 91 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.74D-06 DEPred=-2.74D-06 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 1.97D-02 DXNew= 5.0454D-01 5.9097D-02 Trust test= 9.98D-01 RLast= 1.97D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01365 0.05290 0.05354 0.05422 0.15977 Eigenvalues --- 0.16000 0.16000 0.16000 0.16045 0.16735 Eigenvalues --- 0.28262 0.34627 0.34636 0.34636 0.34636 Eigenvalues --- 0.34640 0.356161000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.36524131D-02 Quartic linear search produced a step of 0.00004. Iteration 1 RMS(Cart)= 0.00000998 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06448 -0.00000 0.00000 -0.00000 -0.00000 2.06448 R2 2.89213 0.00000 -0.00000 0.00000 0.00000 2.89214 R3 2.06363 -0.00000 0.00000 -0.00000 -0.00000 2.06363 R4 2.06573 -0.00000 -0.00000 -0.00000 -0.00000 2.06573 R5 2.06448 -0.00000 0.00000 -0.00000 -0.00000 2.06448 R6 2.06363 -0.00000 0.00000 -0.00000 -0.00000 2.06363 R7 2.06573 -0.00000 -0.00000 -0.00000 -0.00000 2.06573 A1 1.94368 -0.00000 -0.00000 0.00002 0.00002 1.94369 A2 1.88888 -0.00057 0.00000 -0.00000 -0.00000 1.88888 A3 1.86241 0.00059 -0.00000 -0.00000 -0.00000 1.86241 A4 1.95038 -0.00031 0.00000 0.00000 0.00000 1.95038 A5 1.93928 0.00031 -0.00000 0.00000 0.00000 1.93928 A6 1.87544 0.00000 0.00000 -0.00001 -0.00001 1.87542 A7 1.94367 -0.00000 -0.00000 0.00002 0.00002 1.94369 A8 1.95037 -0.00031 0.00000 0.00000 0.00000 1.95037 A9 1.93928 0.00031 -0.00000 0.00000 0.00000 1.93928 A10 1.88888 -0.00057 0.00000 -0.00000 -0.00000 1.88888 A11 1.86241 0.00059 -0.00000 -0.00000 -0.00000 1.86241 A12 1.87544 0.00000 0.00000 -0.00001 -0.00001 1.87543 D1 0.78540 0.00173 0.00000 0.00000 0.00000 0.78540 D2 2.90024 0.00078 0.00000 0.00001 0.00001 2.90025 D3 -1.28830 0.00079 0.00000 -0.00001 -0.00001 -1.28831 D4 2.90025 0.00078 0.00000 0.00001 0.00001 2.90026 D5 -1.26809 -0.00017 0.00000 0.00002 0.00002 -1.26807 D6 0.82655 -0.00016 0.00000 -0.00000 -0.00000 0.82655 D7 -1.28830 0.00079 0.00000 -0.00001 -0.00001 -1.28830 D8 0.82655 -0.00016 0.00000 -0.00000 -0.00000 0.82655 D9 2.92119 -0.00016 0.00000 -0.00002 -0.00002 2.92117 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000031 0.001800 YES RMS Displacement 0.000010 0.001200 YES Predicted change in Energy=-5.348850D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0925 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5305 -DE/DX = 0.0 ! ! R3 R(2,5) 1.092 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0931 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0925 -DE/DX = 0.0 ! ! R6 R(3,7) 1.092 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0931 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.3645 -DE/DX = 0.0 ! ! A2 A(1,2,5) 108.2248 -DE/DX = -0.0006 ! ! A3 A(1,2,6) 106.7081 -DE/DX = 0.0006 ! ! A4 A(3,2,5) 111.7486 -DE/DX = -0.0003 ! ! A5 A(3,2,6) 111.1124 -DE/DX = 0.0003 ! ! A6 A(5,2,6) 107.4547 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.3643 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.7481 -DE/DX = -0.0003 ! ! A9 A(2,3,8) 111.1127 -DE/DX = 0.0003 ! ! A10 A(4,3,7) 108.2248 -DE/DX = -0.0006 ! ! A11 A(4,3,8) 106.7084 -DE/DX = 0.0006 ! ! A12 A(7,3,8) 107.4549 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 44.9998 -DE/DX = 0.0017 ! ! D2 D(1,2,3,7) 166.1717 -DE/DX = 0.0008 ! ! D3 D(1,2,3,8) -73.8144 -DE/DX = 0.0008 ! ! D4 D(5,2,3,4) 166.1722 -DE/DX = 0.0008 ! ! D5 D(5,2,3,7) -72.656 -DE/DX = -0.0002 ! ! D6 D(5,2,3,8) 47.358 -DE/DX = -0.0002 ! ! D7 D(6,2,3,4) -73.814 -DE/DX = 0.0008 ! ! D8 D(6,2,3,7) 47.3578 -DE/DX = -0.0002 ! ! D9 D(6,2,3,8) 167.3718 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00070783 RMS(Int)= 0.00126612 Iteration 2 RMS(Cart)= 0.00000150 RMS(Int)= 0.00126612 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126612 Iteration 1 RMS(Cart)= 0.00041696 RMS(Int)= 0.00074556 Iteration 2 RMS(Cart)= 0.00024564 RMS(Int)= 0.00083092 Iteration 3 RMS(Cart)= 0.00014470 RMS(Int)= 0.00094637 Iteration 4 RMS(Cart)= 0.00008524 RMS(Int)= 0.00102965 Iteration 5 RMS(Cart)= 0.00005021 RMS(Int)= 0.00108271 Iteration 6 RMS(Cart)= 0.00002957 RMS(Int)= 0.00111514 Iteration 7 RMS(Cart)= 0.00001742 RMS(Int)= 0.00113461 Iteration 8 RMS(Cart)= 0.00001026 RMS(Int)= 0.00114620 Iteration 9 RMS(Cart)= 0.00000604 RMS(Int)= 0.00115306 Iteration 10 RMS(Cart)= 0.00000356 RMS(Int)= 0.00115712 Iteration 11 RMS(Cart)= 0.00000210 RMS(Int)= 0.00115952 Iteration 12 RMS(Cart)= 0.00000123 RMS(Int)= 0.00116093 Iteration 13 RMS(Cart)= 0.00000073 RMS(Int)= 0.00116176 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.014700 -0.398837 0.077469 2 6 0 0.004895 -0.003556 1.095737 3 6 0 1.425999 0.003554 1.663801 4 1 0 2.142105 0.398839 0.939618 5 1 0 -0.670172 -0.607011 1.706189 6 1 0 -0.408326 1.007510 1.051708 7 1 0 1.494248 0.607013 2.571381 8 1 0 1.755713 -1.007511 1.916749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092475 0.000000 3 C 2.180362 1.530452 0.000000 4 H 2.455889 2.180359 1.092474 0.000000 5 H 1.767967 1.092027 2.183694 3.083548 0.000000 6 H 1.755533 1.093136 2.178838 2.624451 1.761700 7 H 3.083545 2.183687 1.092027 1.767967 2.628141 8 H 2.624461 2.178842 1.093136 1.755536 2.467723 6 7 8 6 H 0.000000 7 H 2.467710 0.000000 8 H 3.080856 1.761702 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7807448 19.9308971 19.9017027 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1853040380 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000225 0.001030 -0.000561 Rot= 1.000000 -0.000086 -0.000000 0.000215 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8578310283 A.U. after 6 cycles NFock= 6 Conv=0.26D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000274043 -0.001719617 0.000660487 2 6 0.000255342 0.002415797 -0.000641084 3 6 0.000256965 -0.002415790 -0.000640493 4 1 -0.000256781 0.001719570 0.000667258 5 1 -0.000094928 0.000085176 0.000115830 6 1 0.000130308 -0.000047646 -0.000128379 7 1 -0.000010974 -0.000085139 0.000149266 8 1 -0.000005891 0.000047649 -0.000182886 ------------------------------------------------------------------- Cartesian Forces: Max 0.002415797 RMS 0.000905812 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001429190 RMS 0.000426378 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 92 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01365 0.05306 0.05354 0.05406 0.15981 Eigenvalues --- 0.16000 0.16000 0.16000 0.16046 0.16735 Eigenvalues --- 0.28262 0.34627 0.34636 0.34636 0.34636 Eigenvalues --- 0.34640 0.356161000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.45408831D-06 EMin= 1.36502076D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00276588 RMS(Int)= 0.00000611 Iteration 2 RMS(Cart)= 0.00000601 RMS(Int)= 0.00000137 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000137 Iteration 1 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000075 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06448 0.00001 0.00000 0.00002 0.00002 2.06450 R2 2.89214 -0.00002 0.00000 -0.00021 -0.00021 2.89193 R3 2.06363 0.00008 0.00000 0.00004 0.00004 2.06368 R4 2.06573 -0.00009 0.00000 -0.00001 -0.00001 2.06571 R5 2.06448 0.00001 0.00000 0.00002 0.00002 2.06450 R6 2.06363 0.00008 0.00000 0.00004 0.00004 2.06368 R7 2.06573 -0.00009 0.00000 -0.00001 -0.00001 2.06571 A1 1.94367 0.00002 0.00000 -0.00005 -0.00005 1.94363 A2 1.88600 -0.00047 0.00000 0.00258 0.00258 1.88857 A3 1.86537 0.00047 0.00000 -0.00252 -0.00252 1.86285 A4 1.94882 -0.00021 0.00000 0.00134 0.00134 1.95016 A5 1.94084 0.00017 0.00000 -0.00147 -0.00148 1.93937 A6 1.87544 0.00002 0.00000 0.00007 0.00007 1.87551 A7 1.94367 0.00002 0.00000 -0.00005 -0.00005 1.94362 A8 1.94882 -0.00021 0.00000 0.00134 0.00134 1.95015 A9 1.94085 0.00017 0.00000 -0.00148 -0.00148 1.93937 A10 1.88600 -0.00047 0.00000 0.00258 0.00258 1.88857 A11 1.86538 0.00047 0.00000 -0.00252 -0.00252 1.86285 A12 1.87544 0.00002 0.00000 0.00007 0.00007 1.87551 D1 0.79412 0.00143 0.00000 0.00000 0.00000 0.79412 D2 2.90419 0.00071 0.00000 0.00420 0.00420 2.90839 D3 -1.28435 0.00071 0.00000 0.00419 0.00419 -1.28016 D4 2.90420 0.00071 0.00000 0.00420 0.00420 2.90840 D5 -1.26892 -0.00002 0.00000 0.00840 0.00840 -1.26052 D6 0.82573 -0.00002 0.00000 0.00839 0.00839 0.83412 D7 -1.28434 0.00071 0.00000 0.00419 0.00419 -1.28015 D8 0.82573 -0.00002 0.00000 0.00839 0.00839 0.83412 D9 2.92038 -0.00002 0.00000 0.00838 0.00838 2.92876 Item Value Threshold Converged? Maximum Force 0.000123 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.006607 0.001800 NO RMS Displacement 0.002766 0.001200 NO Predicted change in Energy=-2.735750D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.014319 -0.400329 0.078160 2 6 0 0.004755 -0.004531 1.096249 3 6 0 1.425747 0.004528 1.664268 4 1 0 2.141353 0.400331 0.939856 5 1 0 -0.671666 -0.604760 1.708422 6 1 0 -0.406715 1.007068 1.048414 7 1 0 1.493790 0.604762 2.574028 8 1 0 1.756817 -1.007069 1.913253 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092486 0.000000 3 C 2.180238 1.530342 0.000000 4 H 2.455708 2.180235 1.092485 0.000000 5 H 1.769647 1.092051 2.184565 3.084473 0.000000 6 H 1.753891 1.093128 2.177678 2.621558 1.761760 7 H 3.084470 2.184558 1.092050 1.769646 2.627054 8 H 2.621569 2.177682 1.093128 1.753894 2.470088 6 7 8 6 H 0.000000 7 H 2.470075 0.000000 8 H 3.079864 1.761762 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7763818 19.9375242 19.9004760 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1866768863 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000205 -0.000910 0.000514 Rot= 1.000000 0.000076 0.000000 -0.000190 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8578337591 A.U. after 6 cycles NFock= 6 Conv=0.31D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000297061 -0.001967675 0.000770764 2 6 0.000291958 0.002990655 -0.000773651 3 6 0.000321809 -0.002990644 -0.000761792 4 1 -0.000316129 0.001967621 0.000763026 5 1 -0.000000658 0.000000702 -0.000000258 6 1 -0.000000939 -0.000000535 0.000000653 7 1 0.000000766 -0.000000664 0.000000176 8 1 0.000000254 0.000000539 0.000001082 ------------------------------------------------------------------- Cartesian Forces: Max 0.002990655 RMS 0.001087110 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001686330 RMS 0.000497106 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 92 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.73D-06 DEPred=-2.74D-06 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 1.96D-02 DXNew= 5.0454D-01 5.8938D-02 Trust test= 9.98D-01 RLast= 1.96D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01368 0.05292 0.05355 0.05421 0.15978 Eigenvalues --- 0.16000 0.16000 0.16000 0.16046 0.16735 Eigenvalues --- 0.28263 0.34627 0.34636 0.34636 0.34636 Eigenvalues --- 0.34640 0.356141000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.36811571D-02 Quartic linear search produced a step of 0.00007. Iteration 1 RMS(Cart)= 0.00000971 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06450 -0.00000 0.00000 -0.00000 -0.00000 2.06450 R2 2.89193 0.00000 -0.00000 0.00000 0.00000 2.89193 R3 2.06368 -0.00000 0.00000 -0.00000 -0.00000 2.06368 R4 2.06571 -0.00000 -0.00000 -0.00000 -0.00000 2.06571 R5 2.06450 -0.00000 0.00000 -0.00000 -0.00000 2.06450 R6 2.06368 -0.00000 0.00000 -0.00000 -0.00000 2.06368 R7 2.06571 -0.00000 -0.00000 -0.00000 -0.00000 2.06571 A1 1.94363 -0.00000 -0.00000 0.00002 0.00002 1.94364 A2 1.88857 -0.00056 0.00000 -0.00000 -0.00000 1.88857 A3 1.86285 0.00057 -0.00000 -0.00000 -0.00000 1.86285 A4 1.95016 -0.00030 0.00000 0.00000 0.00000 1.95016 A5 1.93937 0.00030 -0.00000 0.00000 0.00000 1.93937 A6 1.87551 0.00000 0.00000 -0.00001 -0.00001 1.87549 A7 1.94362 -0.00000 -0.00000 0.00002 0.00002 1.94364 A8 1.95015 -0.00030 0.00000 0.00000 0.00000 1.95015 A9 1.93937 0.00030 -0.00000 0.00000 0.00000 1.93937 A10 1.88857 -0.00056 0.00000 -0.00000 -0.00000 1.88857 A11 1.86285 0.00057 -0.00000 -0.00000 -0.00000 1.86285 A12 1.87551 0.00000 0.00000 -0.00001 -0.00001 1.87550 D1 0.79412 0.00169 0.00000 0.00000 0.00000 0.79412 D2 2.90839 0.00076 0.00000 0.00001 0.00001 2.90840 D3 -1.28016 0.00077 0.00000 -0.00001 -0.00001 -1.28016 D4 2.90840 0.00076 0.00000 0.00001 0.00001 2.90840 D5 -1.26052 -0.00017 0.00000 0.00002 0.00002 -1.26051 D6 0.83412 -0.00016 0.00000 -0.00000 -0.00000 0.83412 D7 -1.28015 0.00077 0.00000 -0.00001 -0.00001 -1.28016 D8 0.83412 -0.00016 0.00000 -0.00000 -0.00000 0.83412 D9 2.92876 -0.00015 0.00000 -0.00002 -0.00002 2.92874 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000030 0.001800 YES RMS Displacement 0.000010 0.001200 YES Predicted change in Energy=-5.204942D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0925 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5303 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0921 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0931 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0925 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0921 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0931 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.3615 -DE/DX = 0.0 ! ! A2 A(1,2,5) 108.2073 -DE/DX = -0.0006 ! ! A3 A(1,2,6) 106.7334 -DE/DX = 0.0006 ! ! A4 A(3,2,5) 111.736 -DE/DX = -0.0003 ! ! A5 A(3,2,6) 111.1176 -DE/DX = 0.0003 ! ! A6 A(5,2,6) 107.4587 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.3613 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.7355 -DE/DX = -0.0003 ! ! A9 A(2,3,8) 111.1179 -DE/DX = 0.0003 ! ! A10 A(4,3,7) 108.2073 -DE/DX = -0.0006 ! ! A11 A(4,3,8) 106.7336 -DE/DX = 0.0006 ! ! A12 A(7,3,8) 107.4589 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 45.4998 -DE/DX = 0.0017 ! ! D2 D(1,2,3,7) 166.6383 -DE/DX = 0.0008 ! ! D3 D(1,2,3,8) -73.3476 -DE/DX = 0.0008 ! ! D4 D(5,2,3,4) 166.6388 -DE/DX = 0.0008 ! ! D5 D(5,2,3,7) -72.2227 -DE/DX = -0.0002 ! ! D6 D(5,2,3,8) 47.7914 -DE/DX = -0.0002 ! ! D7 D(6,2,3,4) -73.3472 -DE/DX = 0.0008 ! ! D8 D(6,2,3,7) 47.7913 -DE/DX = -0.0002 ! ! D9 D(6,2,3,8) 167.8054 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00070843 RMS(Int)= 0.00126614 Iteration 2 RMS(Cart)= 0.00000150 RMS(Int)= 0.00126614 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126614 Iteration 1 RMS(Cart)= 0.00041733 RMS(Int)= 0.00074560 Iteration 2 RMS(Cart)= 0.00024587 RMS(Int)= 0.00083096 Iteration 3 RMS(Cart)= 0.00014484 RMS(Int)= 0.00094642 Iteration 4 RMS(Cart)= 0.00008532 RMS(Int)= 0.00102970 Iteration 5 RMS(Cart)= 0.00005026 RMS(Int)= 0.00108277 Iteration 6 RMS(Cart)= 0.00002960 RMS(Int)= 0.00111521 Iteration 7 RMS(Cart)= 0.00001744 RMS(Int)= 0.00113468 Iteration 8 RMS(Cart)= 0.00001027 RMS(Int)= 0.00114627 Iteration 9 RMS(Cart)= 0.00000605 RMS(Int)= 0.00115314 Iteration 10 RMS(Cart)= 0.00000356 RMS(Int)= 0.00115720 Iteration 11 RMS(Cart)= 0.00000210 RMS(Int)= 0.00115960 Iteration 12 RMS(Cart)= 0.00000124 RMS(Int)= 0.00116101 Iteration 13 RMS(Cart)= 0.00000073 RMS(Int)= 0.00116185 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.015258 -0.402746 0.079015 2 6 0 0.004964 -0.003429 1.095707 3 6 0 1.425969 0.003426 1.663731 4 1 0 2.141444 0.402748 0.941123 5 1 0 -0.670885 -0.603785 1.708385 6 1 0 -0.406760 1.008080 1.048142 7 1 0 1.493250 0.603788 2.573463 8 1 0 1.757036 -1.008080 1.913087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092486 0.000000 3 C 2.180238 1.530344 0.000000 4 H 2.458336 2.180235 1.092486 0.000000 5 H 1.767798 1.092050 2.183460 3.083990 0.000000 6 H 1.755821 1.093128 2.178801 2.621302 1.761758 7 H 3.083987 2.183454 1.092050 1.767797 2.624895 8 H 2.621312 2.178805 1.093128 1.755824 2.469850 6 7 8 6 H 0.000000 7 H 2.469837 0.000000 8 H 3.081403 1.761760 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7755078 19.9331123 19.9047662 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1865744895 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000227 0.001028 -0.000567 Rot= 1.000000 -0.000086 -0.000000 0.000215 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8578663111 A.U. after 6 cycles NFock= 6 Conv=0.26D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000268747 -0.001659715 0.000644865 2 6 0.000249713 0.002324831 -0.000625569 3 6 0.000250351 -0.002324824 -0.000625373 4 1 -0.000249850 0.001659659 0.000652285 5 1 -0.000094786 0.000085699 0.000115564 6 1 0.000130199 -0.000048314 -0.000128123 7 1 -0.000010890 -0.000085656 0.000148970 8 1 -0.000005990 0.000048318 -0.000182619 ------------------------------------------------------------------- Cartesian Forces: Max 0.002324831 RMS 0.000873998 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001380500 RMS 0.000412211 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 93 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01368 0.05309 0.05355 0.05405 0.15981 Eigenvalues --- 0.16000 0.16000 0.16000 0.16047 0.16734 Eigenvalues --- 0.28263 0.34627 0.34636 0.34636 0.34636 Eigenvalues --- 0.34640 0.356141000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.43820533D-06 EMin= 1.36789098D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00275939 RMS(Int)= 0.00000608 Iteration 2 RMS(Cart)= 0.00000598 RMS(Int)= 0.00000137 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000137 Iteration 1 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000075 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06450 0.00001 0.00000 0.00002 0.00002 2.06452 R2 2.89193 -0.00002 0.00000 -0.00020 -0.00020 2.89173 R3 2.06368 0.00008 0.00000 0.00004 0.00004 2.06372 R4 2.06571 -0.00009 0.00000 -0.00002 -0.00002 2.06570 R5 2.06450 0.00001 0.00000 0.00002 0.00002 2.06452 R6 2.06368 0.00008 0.00000 0.00004 0.00004 2.06372 R7 2.06571 -0.00009 0.00000 -0.00002 -0.00002 2.06570 A1 1.94362 0.00002 0.00000 -0.00004 -0.00005 1.94358 A2 1.88569 -0.00045 0.00000 0.00257 0.00257 1.88826 A3 1.86581 0.00046 0.00000 -0.00252 -0.00252 1.86329 A4 1.94860 -0.00020 0.00000 0.00134 0.00133 1.94994 A5 1.94093 0.00016 0.00000 -0.00147 -0.00147 1.93946 A6 1.87551 0.00002 0.00000 0.00007 0.00007 1.87558 A7 1.94362 0.00002 0.00000 -0.00004 -0.00005 1.94357 A8 1.94860 -0.00020 0.00000 0.00134 0.00134 1.94993 A9 1.94094 0.00016 0.00000 -0.00147 -0.00147 1.93947 A10 1.88569 -0.00045 0.00000 0.00257 0.00257 1.88826 A11 1.86582 0.00046 0.00000 -0.00252 -0.00252 1.86330 A12 1.87551 0.00002 0.00000 0.00007 0.00007 1.87558 D1 0.80285 0.00138 0.00000 0.00000 0.00000 0.80285 D2 2.91233 0.00068 0.00000 0.00419 0.00419 2.91652 D3 -1.27620 0.00068 0.00000 0.00418 0.00418 -1.27202 D4 2.91234 0.00068 0.00000 0.00419 0.00419 2.91653 D5 -1.26136 -0.00001 0.00000 0.00838 0.00838 -1.25298 D6 0.83329 -0.00001 0.00000 0.00837 0.00837 0.84166 D7 -1.27619 0.00068 0.00000 0.00418 0.00418 -1.27201 D8 0.83329 -0.00001 0.00000 0.00837 0.00837 0.84166 D9 2.92795 -0.00001 0.00000 0.00836 0.00836 2.93630 Item Value Threshold Converged? Maximum Force 0.000123 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.006589 0.001800 NO RMS Displacement 0.002760 0.001200 NO Predicted change in Energy=-2.727565D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.014881 -0.404231 0.079709 2 6 0 0.004822 -0.004400 1.096221 3 6 0 1.425718 0.004397 1.664201 4 1 0 2.140692 0.404233 0.941366 5 1 0 -0.672378 -0.601529 1.710600 6 1 0 -0.405154 1.007624 1.044857 7 1 0 1.492804 0.601532 2.576097 8 1 0 1.758137 -1.007624 1.909600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092497 0.000000 3 C 2.180119 1.530238 0.000000 4 H 2.458163 2.180116 1.092496 0.000000 5 H 1.769473 1.092074 2.184332 3.084906 0.000000 6 H 1.754183 1.093120 2.177647 2.618421 1.761817 7 H 3.084903 2.184326 1.092074 1.769472 2.623825 8 H 2.618430 2.177650 1.093120 1.754186 2.472230 6 7 8 6 H 0.000000 7 H 2.472217 0.000000 8 H 3.080396 1.761819 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7712671 19.9396793 19.9034420 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1879069916 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000206 -0.000906 0.000517 Rot= 1.000000 0.000076 0.000000 -0.000189 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8578690339 A.U. after 6 cycles NFock= 6 Conv=0.31D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000291770 -0.001906478 0.000755782 2 6 0.000286940 0.002897585 -0.000758526 3 6 0.000315019 -0.002897574 -0.000747377 4 1 -0.000309635 0.001906418 0.000748519 5 1 -0.000000643 0.000000700 -0.000000253 6 1 -0.000000910 -0.000000524 0.000000635 7 1 0.000000755 -0.000000656 0.000000165 8 1 0.000000243 0.000000529 0.000001055 ------------------------------------------------------------------- Cartesian Forces: Max 0.002897585 RMS 0.001054534 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001636870 RMS 0.000482537 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 93 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.72D-06 DEPred=-2.73D-06 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 1.96D-02 DXNew= 5.0454D-01 5.8785D-02 Trust test= 9.98D-01 RLast= 1.96D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01371 0.05295 0.05355 0.05420 0.15978 Eigenvalues --- 0.16000 0.16000 0.16000 0.16048 0.16735 Eigenvalues --- 0.28264 0.34627 0.34636 0.34636 0.34636 Eigenvalues --- 0.34640 0.356131000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.37090665D-02 Quartic linear search produced a step of 0.00009. Iteration 1 RMS(Cart)= 0.00000945 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06452 -0.00000 0.00000 -0.00000 -0.00000 2.06452 R2 2.89173 0.00000 -0.00000 0.00000 0.00000 2.89173 R3 2.06372 -0.00000 0.00000 -0.00000 -0.00000 2.06372 R4 2.06570 -0.00000 -0.00000 -0.00000 -0.00000 2.06570 R5 2.06452 -0.00000 0.00000 -0.00000 -0.00000 2.06452 R6 2.06372 -0.00000 0.00000 -0.00000 -0.00000 2.06372 R7 2.06570 -0.00000 -0.00000 -0.00000 -0.00000 2.06570 A1 1.94358 -0.00000 -0.00000 0.00002 0.00002 1.94359 A2 1.88826 -0.00054 0.00000 -0.00000 -0.00000 1.88825 A3 1.86329 0.00056 -0.00000 -0.00000 -0.00000 1.86329 A4 1.94994 -0.00029 0.00000 0.00000 0.00000 1.94994 A5 1.93946 0.00029 -0.00000 0.00000 0.00000 1.93946 A6 1.87558 0.00000 0.00000 -0.00001 -0.00001 1.87556 A7 1.94357 -0.00000 -0.00000 0.00002 0.00002 1.94359 A8 1.94993 -0.00029 0.00000 0.00000 0.00000 1.94993 A9 1.93947 0.00029 -0.00000 0.00000 0.00000 1.93947 A10 1.88826 -0.00054 0.00000 -0.00000 -0.00000 1.88826 A11 1.86330 0.00056 -0.00000 -0.00000 -0.00000 1.86330 A12 1.87558 0.00000 0.00000 -0.00001 -0.00001 1.87557 D1 0.80285 0.00164 0.00000 0.00000 0.00000 0.80285 D2 2.91652 0.00074 0.00000 0.00001 0.00001 2.91653 D3 -1.27202 0.00074 0.00000 -0.00001 -0.00001 -1.27203 D4 2.91653 0.00074 0.00000 0.00001 0.00001 2.91654 D5 -1.25298 -0.00016 0.00000 0.00001 0.00002 -1.25297 D6 0.84166 -0.00015 0.00000 -0.00000 0.00000 0.84166 D7 -1.27201 0.00074 0.00000 -0.00001 -0.00001 -1.27202 D8 0.84166 -0.00015 0.00000 -0.00000 0.00000 0.84166 D9 2.93630 -0.00015 0.00000 -0.00002 -0.00002 2.93629 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000029 0.001800 YES RMS Displacement 0.000009 0.001200 YES Predicted change in Energy=-5.057757D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0925 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5302 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0921 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0931 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0925 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0921 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0931 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.3587 -DE/DX = 0.0 ! ! A2 A(1,2,5) 108.1892 -DE/DX = -0.0005 ! ! A3 A(1,2,6) 106.7589 -DE/DX = 0.0006 ! ! A4 A(3,2,5) 111.7233 -DE/DX = -0.0003 ! ! A5 A(3,2,6) 111.123 -DE/DX = 0.0003 ! ! A6 A(5,2,6) 107.4627 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.3585 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.7228 -DE/DX = -0.0003 ! ! A9 A(2,3,8) 111.1233 -DE/DX = 0.0003 ! ! A10 A(4,3,7) 108.1893 -DE/DX = -0.0005 ! ! A11 A(4,3,8) 106.7591 -DE/DX = 0.0006 ! ! A12 A(7,3,8) 107.4629 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 45.9998 -DE/DX = 0.0016 ! ! D2 D(1,2,3,7) 167.1043 -DE/DX = 0.0007 ! ! D3 D(1,2,3,8) -72.8814 -DE/DX = 0.0007 ! ! D4 D(5,2,3,4) 167.1048 -DE/DX = 0.0007 ! ! D5 D(5,2,3,7) -71.7906 -DE/DX = -0.0002 ! ! D6 D(5,2,3,8) 48.2236 -DE/DX = -0.0002 ! ! D7 D(6,2,3,4) -72.881 -DE/DX = 0.0007 ! ! D8 D(6,2,3,7) 48.2235 -DE/DX = -0.0002 ! ! D9 D(6,2,3,8) 168.2378 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00070904 RMS(Int)= 0.00126616 Iteration 2 RMS(Cart)= 0.00000150 RMS(Int)= 0.00126616 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126616 Iteration 1 RMS(Cart)= 0.00041770 RMS(Int)= 0.00074563 Iteration 2 RMS(Cart)= 0.00024610 RMS(Int)= 0.00083099 Iteration 3 RMS(Cart)= 0.00014498 RMS(Int)= 0.00094647 Iteration 4 RMS(Cart)= 0.00008541 RMS(Int)= 0.00102976 Iteration 5 RMS(Cart)= 0.00005031 RMS(Int)= 0.00108283 Iteration 6 RMS(Cart)= 0.00002964 RMS(Int)= 0.00111527 Iteration 7 RMS(Cart)= 0.00001746 RMS(Int)= 0.00113475 Iteration 8 RMS(Cart)= 0.00001028 RMS(Int)= 0.00114635 Iteration 9 RMS(Cart)= 0.00000606 RMS(Int)= 0.00115322 Iteration 10 RMS(Cart)= 0.00000357 RMS(Int)= 0.00115728 Iteration 11 RMS(Cart)= 0.00000210 RMS(Int)= 0.00115968 Iteration 12 RMS(Cart)= 0.00000124 RMS(Int)= 0.00116109 Iteration 13 RMS(Cart)= 0.00000073 RMS(Int)= 0.00116192 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.015829 -0.406644 0.080573 2 6 0 0.005033 -0.003300 1.095673 3 6 0 1.425943 0.003297 1.663659 4 1 0 2.140784 0.406646 0.942646 5 1 0 -0.671590 -0.600557 1.710562 6 1 0 -0.405199 1.008634 1.044581 7 1 0 1.492260 0.600560 2.575527 8 1 0 1.758360 -1.008634 1.909431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092497 0.000000 3 C 2.180119 1.530240 0.000000 4 H 2.460811 2.180115 1.092497 0.000000 5 H 1.767622 1.092074 2.183228 3.084413 0.000000 6 H 1.756112 1.093119 2.178770 2.618169 1.761815 7 H 3.084410 2.183221 1.092073 1.767622 2.621658 8 H 2.618179 2.178773 1.093119 1.756115 2.471990 6 7 8 6 H 0.000000 7 H 2.471977 0.000000 8 H 3.081935 1.761817 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7704267 19.9352284 19.9077701 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1878066131 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000229 0.001026 -0.000572 Rot= 1.000000 -0.000086 -0.000000 0.000214 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8579005357 A.U. after 6 cycles NFock= 6 Conv=0.26D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000263078 -0.001598899 0.000628341 2 6 0.000243699 0.002232478 -0.000609158 3 6 0.000243398 -0.002232470 -0.000609340 4 1 -0.000242569 0.001598835 0.000636402 5 1 -0.000094646 0.000086223 0.000115299 6 1 0.000130085 -0.000048978 -0.000127870 7 1 -0.000010805 -0.000086173 0.000148676 8 1 -0.000006084 0.000048984 -0.000182350 ------------------------------------------------------------------- Cartesian Forces: Max 0.002232478 RMS 0.000841630 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001330874 RMS 0.000397784 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 94 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01371 0.05312 0.05356 0.05404 0.15982 Eigenvalues --- 0.16000 0.16000 0.16000 0.16048 0.16734 Eigenvalues --- 0.28264 0.34627 0.34636 0.34636 0.34636 Eigenvalues --- 0.34640 0.356121000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.42289836D-06 EMin= 1.37067777D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00275315 RMS(Int)= 0.00000605 Iteration 2 RMS(Cart)= 0.00000596 RMS(Int)= 0.00000136 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000136 Iteration 1 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000075 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06452 0.00001 0.00000 0.00002 0.00002 2.06454 R2 2.89173 -0.00002 0.00000 -0.00020 -0.00020 2.89154 R3 2.06372 0.00008 0.00000 0.00004 0.00004 2.06376 R4 2.06570 -0.00009 0.00000 -0.00002 -0.00002 2.06568 R5 2.06452 0.00001 0.00000 0.00002 0.00002 2.06454 R6 2.06372 0.00008 0.00000 0.00004 0.00004 2.06376 R7 2.06570 -0.00009 0.00000 -0.00002 -0.00002 2.06568 A1 1.94357 0.00002 0.00000 -0.00004 -0.00004 1.94353 A2 1.88537 -0.00043 0.00000 0.00257 0.00256 1.88793 A3 1.86626 0.00044 0.00000 -0.00251 -0.00251 1.86374 A4 1.94838 -0.00019 0.00000 0.00133 0.00133 1.94972 A5 1.94103 0.00015 0.00000 -0.00147 -0.00147 1.93956 A6 1.87557 0.00002 0.00000 0.00007 0.00007 1.87564 A7 1.94357 0.00002 0.00000 -0.00004 -0.00004 1.94353 A8 1.94838 -0.00019 0.00000 0.00133 0.00133 1.94971 A9 1.94103 0.00015 0.00000 -0.00147 -0.00147 1.93957 A10 1.88537 -0.00043 0.00000 0.00257 0.00256 1.88793 A11 1.86626 0.00044 0.00000 -0.00251 -0.00251 1.86375 A12 1.87558 0.00002 0.00000 0.00007 0.00007 1.87565 D1 0.81157 0.00133 0.00000 0.00000 0.00000 0.81158 D2 2.92047 0.00066 0.00000 0.00418 0.00418 2.92464 D3 -1.26806 0.00066 0.00000 0.00417 0.00417 -1.26389 D4 2.92047 0.00066 0.00000 0.00418 0.00418 2.92465 D5 -1.25382 -0.00001 0.00000 0.00836 0.00836 -1.24546 D6 0.84084 -0.00001 0.00000 0.00835 0.00835 0.84918 D7 -1.26806 0.00066 0.00000 0.00417 0.00417 -1.26389 D8 0.84084 -0.00001 0.00000 0.00835 0.00835 0.84918 D9 2.93549 -0.00001 0.00000 0.00834 0.00834 2.94383 Item Value Threshold Converged? Maximum Force 0.000123 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.006571 0.001800 NO RMS Displacement 0.002754 0.001200 NO Predicted change in Energy=-2.719663D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.015455 -0.408123 0.081271 2 6 0 0.004888 -0.004267 1.096189 3 6 0 1.425692 0.004264 1.664132 4 1 0 2.140032 0.408125 0.942893 5 1 0 -0.673083 -0.598296 1.712760 6 1 0 -0.403598 1.008165 1.041305 7 1 0 1.491827 0.598299 2.578148 8 1 0 1.759459 -1.008165 1.905954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092507 0.000000 3 C 2.180004 1.530136 0.000000 4 H 2.460646 2.180001 1.092507 0.000000 5 H 1.769293 1.092097 2.184102 3.085320 0.000000 6 H 1.754478 1.093111 2.177621 2.615299 1.761872 7 H 3.085317 2.184096 1.092097 1.769293 2.620605 8 H 2.615308 2.177625 1.093111 1.754480 2.474384 6 7 8 6 H 0.000000 7 H 2.474372 0.000000 8 H 3.080912 1.761874 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7663102 19.9417341 19.9063475 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1890982194 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000207 -0.000902 0.000519 Rot= 1.000000 0.000075 0.000000 -0.000188 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8579032507 A.U. after 6 cycles NFock= 6 Conv=0.31D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000286105 -0.001844400 0.000739901 2 6 0.000281544 0.002803184 -0.000742504 3 6 0.000307884 -0.002803173 -0.000732052 4 1 -0.000302791 0.001844334 0.000733104 5 1 -0.000000628 0.000000697 -0.000000247 6 1 -0.000000881 -0.000000513 0.000000618 7 1 0.000000744 -0.000000646 0.000000153 8 1 0.000000233 0.000000518 0.000001027 ------------------------------------------------------------------- Cartesian Forces: Max 0.002803184 RMS 0.001021410 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001586502 RMS 0.000467699 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 94 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.72D-06 DEPred=-2.72D-06 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 1.95D-02 DXNew= 5.0454D-01 5.8637D-02 Trust test= 9.98D-01 RLast= 1.95D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01374 0.05297 0.05356 0.05419 0.15979 Eigenvalues --- 0.16000 0.16000 0.16000 0.16049 0.16734 Eigenvalues --- 0.28265 0.34627 0.34636 0.34636 0.34636 Eigenvalues --- 0.34640 0.356111000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.37361244D-02 Quartic linear search produced a step of 0.00011. Iteration 1 RMS(Cart)= 0.00000918 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06454 -0.00000 0.00000 -0.00000 -0.00000 2.06454 R2 2.89154 0.00000 -0.00000 0.00000 0.00000 2.89154 R3 2.06376 -0.00000 0.00000 -0.00000 -0.00000 2.06376 R4 2.06568 -0.00000 -0.00000 -0.00000 -0.00000 2.06568 R5 2.06454 -0.00000 0.00000 -0.00000 -0.00000 2.06454 R6 2.06376 -0.00000 0.00000 -0.00000 -0.00000 2.06376 R7 2.06568 -0.00000 -0.00000 -0.00000 -0.00000 2.06568 A1 1.94353 -0.00000 -0.00000 0.00002 0.00002 1.94355 A2 1.88793 -0.00052 0.00000 -0.00000 -0.00000 1.88793 A3 1.86374 0.00054 -0.00000 -0.00000 -0.00000 1.86374 A4 1.94972 -0.00028 0.00000 0.00000 0.00000 1.94972 A5 1.93956 0.00028 -0.00000 0.00000 0.00000 1.93956 A6 1.87564 0.00000 0.00000 -0.00001 -0.00001 1.87563 A7 1.94353 -0.00000 -0.00000 0.00002 0.00002 1.94354 A8 1.94971 -0.00028 0.00000 0.00000 0.00000 1.94971 A9 1.93957 0.00028 -0.00000 0.00000 0.00000 1.93957 A10 1.88793 -0.00052 0.00000 -0.00000 -0.00000 1.88793 A11 1.86375 0.00054 -0.00000 -0.00000 -0.00000 1.86375 A12 1.87565 0.00000 0.00000 -0.00001 -0.00001 1.87563 D1 0.81158 0.00159 0.00000 0.00000 0.00000 0.81158 D2 2.92464 0.00072 0.00000 0.00001 0.00001 2.92465 D3 -1.26389 0.00072 0.00000 -0.00001 -0.00001 -1.26390 D4 2.92465 0.00072 0.00000 0.00001 0.00001 2.92466 D5 -1.24546 -0.00015 0.00000 0.00001 0.00002 -1.24545 D6 0.84918 -0.00015 0.00000 -0.00000 0.00000 0.84918 D7 -1.26389 0.00072 0.00000 -0.00001 -0.00001 -1.26390 D8 0.84918 -0.00015 0.00000 -0.00000 0.00000 0.84918 D9 2.94383 -0.00015 0.00000 -0.00002 -0.00001 2.94381 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000028 0.001800 YES RMS Displacement 0.000009 0.001200 YES Predicted change in Energy=-4.907385D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0925 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5301 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0921 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0931 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0925 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0921 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0931 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.3561 -DE/DX = 0.0 ! ! A2 A(1,2,5) 108.1707 -DE/DX = -0.0005 ! ! A3 A(1,2,6) 106.7846 -DE/DX = 0.0005 ! ! A4 A(3,2,5) 111.7106 -DE/DX = -0.0003 ! ! A5 A(3,2,6) 111.1286 -DE/DX = 0.0003 ! ! A6 A(5,2,6) 107.4665 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.3558 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.7101 -DE/DX = -0.0003 ! ! A9 A(2,3,8) 111.1289 -DE/DX = 0.0003 ! ! A10 A(4,3,7) 108.1707 -DE/DX = -0.0005 ! ! A11 A(4,3,8) 106.7849 -DE/DX = 0.0005 ! ! A12 A(7,3,8) 107.4667 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 46.4998 -DE/DX = 0.0016 ! ! D2 D(1,2,3,7) 167.5698 -DE/DX = 0.0007 ! ! D3 D(1,2,3,8) -72.4158 -DE/DX = 0.0007 ! ! D4 D(5,2,3,4) 167.5703 -DE/DX = 0.0007 ! ! D5 D(5,2,3,7) -71.3597 -DE/DX = -0.0002 ! ! D6 D(5,2,3,8) 48.6547 -DE/DX = -0.0001 ! ! D7 D(6,2,3,4) -72.4155 -DE/DX = 0.0007 ! ! D8 D(6,2,3,7) 48.6545 -DE/DX = -0.0001 ! ! D9 D(6,2,3,8) 168.6689 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00070966 RMS(Int)= 0.00126618 Iteration 2 RMS(Cart)= 0.00000150 RMS(Int)= 0.00126618 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126618 Iteration 1 RMS(Cart)= 0.00041808 RMS(Int)= 0.00074566 Iteration 2 RMS(Cart)= 0.00024632 RMS(Int)= 0.00083103 Iteration 3 RMS(Cart)= 0.00014512 RMS(Int)= 0.00094651 Iteration 4 RMS(Cart)= 0.00008549 RMS(Int)= 0.00102981 Iteration 5 RMS(Cart)= 0.00005036 RMS(Int)= 0.00108289 Iteration 6 RMS(Cart)= 0.00002967 RMS(Int)= 0.00111534 Iteration 7 RMS(Cart)= 0.00001748 RMS(Int)= 0.00113482 Iteration 8 RMS(Cart)= 0.00001029 RMS(Int)= 0.00114642 Iteration 9 RMS(Cart)= 0.00000606 RMS(Int)= 0.00115329 Iteration 10 RMS(Cart)= 0.00000357 RMS(Int)= 0.00115735 Iteration 11 RMS(Cart)= 0.00000210 RMS(Int)= 0.00115975 Iteration 12 RMS(Cart)= 0.00000124 RMS(Int)= 0.00116117 Iteration 13 RMS(Cart)= 0.00000073 RMS(Int)= 0.00116200 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.016413 -0.410532 0.082144 2 6 0 0.005102 -0.003169 1.095636 3 6 0 1.425918 0.003166 1.663584 4 1 0 2.140124 0.410534 0.944186 5 1 0 -0.672288 -0.597326 1.712722 6 1 0 -0.403644 1.009173 1.041025 7 1 0 1.491277 0.597329 2.577572 8 1 0 1.759684 -1.009173 1.905783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092508 0.000000 3 C 2.180004 1.530138 0.000000 4 H 2.463315 2.180001 1.092507 0.000000 5 H 1.767441 1.092097 2.182997 3.084817 0.000000 6 H 1.756406 1.093110 2.178744 2.615053 1.761869 7 H 3.084814 2.182991 1.092097 1.767440 2.618431 8 H 2.615062 2.178747 1.093110 1.756408 2.474142 6 7 8 6 H 0.000000 7 H 2.474130 0.000000 8 H 3.082452 1.761872 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7655040 19.9372445 19.9107132 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1889999158 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000231 0.001024 -0.000578 Rot= 1.000000 -0.000086 -0.000000 0.000214 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8579336828 A.U. after 6 cycles NFock= 6 Conv=0.26D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000257036 -0.001537214 0.000610919 2 6 0.000237300 0.002138807 -0.000591854 3 6 0.000236109 -0.002138799 -0.000592395 4 1 -0.000234939 0.001537144 0.000619612 5 1 -0.000094507 0.000086748 0.000115034 6 1 0.000129967 -0.000049638 -0.000127618 7 1 -0.000010720 -0.000086691 0.000148383 8 1 -0.000006173 0.000049645 -0.000182080 ------------------------------------------------------------------- Cartesian Forces: Max 0.002138807 RMS 0.000808731 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001280343 RMS 0.000383108 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 95 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01373 0.05314 0.05357 0.05402 0.15982 Eigenvalues --- 0.16000 0.16000 0.16000 0.16049 0.16734 Eigenvalues --- 0.28265 0.34627 0.34636 0.34636 0.34636 Eigenvalues --- 0.34640 0.356111000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.40817173D-06 EMin= 1.37337941D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00274715 RMS(Int)= 0.00000603 Iteration 2 RMS(Cart)= 0.00000593 RMS(Int)= 0.00000135 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000135 Iteration 1 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000075 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06454 0.00001 0.00000 0.00002 0.00002 2.06456 R2 2.89154 -0.00002 0.00000 -0.00019 -0.00019 2.89135 R3 2.06376 0.00008 0.00000 0.00004 0.00004 2.06381 R4 2.06568 -0.00009 0.00000 -0.00002 -0.00002 2.06566 R5 2.06454 0.00001 0.00000 0.00002 0.00002 2.06456 R6 2.06376 0.00008 0.00000 0.00004 0.00004 2.06381 R7 2.06568 -0.00009 0.00000 -0.00002 -0.00002 2.06566 A1 1.94353 0.00003 0.00000 -0.00004 -0.00004 1.94349 A2 1.88505 -0.00042 0.00000 0.00256 0.00256 1.88760 A3 1.86671 0.00042 0.00000 -0.00251 -0.00251 1.86420 A4 1.94816 -0.00018 0.00000 0.00133 0.00133 1.94949 A5 1.94113 0.00014 0.00000 -0.00146 -0.00146 1.93966 A6 1.87564 0.00002 0.00000 0.00007 0.00007 1.87571 A7 1.94352 0.00003 0.00000 -0.00004 -0.00004 1.94348 A8 1.94815 -0.00018 0.00000 0.00133 0.00133 1.94948 A9 1.94113 0.00014 0.00000 -0.00146 -0.00146 1.93967 A10 1.88505 -0.00042 0.00000 0.00256 0.00256 1.88760 A11 1.86671 0.00042 0.00000 -0.00251 -0.00251 1.86420 A12 1.87565 0.00002 0.00000 0.00007 0.00007 1.87571 D1 0.82030 0.00128 0.00000 0.00000 0.00000 0.82030 D2 2.92859 0.00064 0.00000 0.00417 0.00417 2.93276 D3 -1.25994 0.00064 0.00000 0.00416 0.00416 -1.25578 D4 2.92860 0.00064 0.00000 0.00417 0.00417 2.93277 D5 -1.24630 -0.00000 0.00000 0.00834 0.00834 -1.23796 D6 0.84836 -0.00000 0.00000 0.00833 0.00833 0.85669 D7 -1.25993 0.00064 0.00000 0.00416 0.00416 -1.25577 D8 0.84836 -0.00000 0.00000 0.00833 0.00833 0.85668 D9 2.94302 -0.00001 0.00000 0.00832 0.00832 2.95133 Item Value Threshold Converged? Maximum Force 0.000123 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.006554 0.001800 NO RMS Displacement 0.002748 0.001200 NO Predicted change in Energy=-2.712046D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.016042 -0.412005 0.082845 2 6 0 0.004954 -0.004132 1.096153 3 6 0 1.425669 0.004129 1.664061 4 1 0 2.139373 0.412007 0.944438 5 1 0 -0.673781 -0.595059 1.714902 6 1 0 -0.402048 1.008691 1.037757 7 1 0 1.490856 0.595062 2.580181 8 1 0 1.760780 -1.008691 1.902315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092518 0.000000 3 C 2.179895 1.530038 0.000000 4 H 2.463158 2.179892 1.092518 0.000000 5 H 1.769107 1.092121 2.183873 3.085714 0.000000 6 H 1.754775 1.093101 2.177601 2.612194 1.761925 7 H 3.085711 2.183867 1.092120 1.769107 2.617394 8 H 2.612203 2.177604 1.093101 1.754777 2.476551 6 7 8 6 H 0.000000 7 H 2.476539 0.000000 8 H 3.081414 1.761927 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7615134 19.9436877 19.9091912 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1902500979 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000209 -0.000899 0.000522 Rot= 1.000000 0.000075 0.000000 -0.000188 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8579363903 A.U. after 6 cycles NFock= 6 Conv=0.31D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000280068 -0.001781486 0.000723124 2 6 0.000275770 0.002707520 -0.000725589 3 6 0.000300408 -0.002707510 -0.000715818 4 1 -0.000295600 0.001781414 0.000716783 5 1 -0.000000612 0.000000693 -0.000000242 6 1 -0.000000853 -0.000000502 0.000000600 7 1 0.000000732 -0.000000637 0.000000143 8 1 0.000000222 0.000000508 0.000000999 ------------------------------------------------------------------- Cartesian Forces: Max 0.002707520 RMS 0.000987760 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001535256 RMS 0.000452601 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 95 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.71D-06 DEPred=-2.71D-06 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 1.95D-02 DXNew= 5.0454D-01 5.8495D-02 Trust test= 9.98D-01 RLast= 1.95D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01376 0.05300 0.05357 0.05417 0.15979 Eigenvalues --- 0.16000 0.16000 0.16000 0.16050 0.16734 Eigenvalues --- 0.28266 0.34627 0.34636 0.34636 0.34636 Eigenvalues --- 0.34640 0.356091000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.37623142D-02 Quartic linear search produced a step of 0.00013. Iteration 1 RMS(Cart)= 0.00000891 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06456 -0.00000 0.00000 -0.00000 -0.00000 2.06456 R2 2.89135 0.00000 -0.00000 0.00000 0.00000 2.89136 R3 2.06381 -0.00000 0.00000 -0.00000 -0.00000 2.06381 R4 2.06566 -0.00000 -0.00000 -0.00000 -0.00000 2.06566 R5 2.06456 -0.00000 0.00000 -0.00000 -0.00000 2.06456 R6 2.06381 -0.00000 0.00000 -0.00000 -0.00000 2.06381 R7 2.06566 -0.00000 -0.00000 -0.00000 -0.00000 2.06566 A1 1.94349 -0.00000 -0.00000 0.00001 0.00001 1.94350 A2 1.88760 -0.00051 0.00000 -0.00000 -0.00000 1.88760 A3 1.86420 0.00052 -0.00000 -0.00000 -0.00000 1.86420 A4 1.94949 -0.00027 0.00000 0.00000 0.00000 1.94949 A5 1.93966 0.00028 -0.00000 0.00000 0.00000 1.93967 A6 1.87571 0.00000 0.00000 -0.00001 -0.00001 1.87570 A7 1.94348 -0.00000 -0.00000 0.00001 0.00001 1.94350 A8 1.94948 -0.00027 0.00000 0.00000 0.00000 1.94949 A9 1.93967 0.00028 -0.00000 0.00000 0.00000 1.93967 A10 1.88760 -0.00051 0.00000 -0.00000 -0.00000 1.88760 A11 1.86420 0.00052 -0.00000 -0.00000 -0.00000 1.86420 A12 1.87571 0.00000 0.00000 -0.00001 -0.00001 1.87570 D1 0.82030 0.00154 0.00000 0.00000 0.00000 0.82030 D2 2.93276 0.00069 0.00000 0.00001 0.00001 2.93277 D3 -1.25578 0.00070 0.00000 -0.00001 -0.00001 -1.25579 D4 2.93277 0.00069 0.00000 0.00001 0.00001 2.93278 D5 -1.23796 -0.00015 0.00000 0.00001 0.00001 -1.23795 D6 0.85669 -0.00015 0.00000 -0.00000 0.00000 0.85669 D7 -1.25577 0.00070 0.00000 -0.00001 -0.00001 -1.25578 D8 0.85668 -0.00015 0.00000 -0.00000 0.00000 0.85668 D9 2.95133 -0.00014 0.00000 -0.00002 -0.00001 2.95132 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000027 0.001800 YES RMS Displacement 0.000009 0.001200 YES Predicted change in Energy=-4.753915D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0925 -DE/DX = 0.0 ! ! R2 R(2,3) 1.53 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0921 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0931 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0925 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0921 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0931 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.3536 -DE/DX = 0.0 ! ! A2 A(1,2,5) 108.1516 -DE/DX = -0.0005 ! ! A3 A(1,2,6) 106.8107 -DE/DX = 0.0005 ! ! A4 A(3,2,5) 111.6977 -DE/DX = -0.0003 ! ! A5 A(3,2,6) 111.1345 -DE/DX = 0.0003 ! ! A6 A(5,2,6) 107.4702 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.3534 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.6972 -DE/DX = -0.0003 ! ! A9 A(2,3,8) 111.1348 -DE/DX = 0.0003 ! ! A10 A(4,3,7) 108.1516 -DE/DX = -0.0005 ! ! A11 A(4,3,8) 106.8109 -DE/DX = 0.0005 ! ! A12 A(7,3,8) 107.4704 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 46.9998 -DE/DX = 0.0015 ! ! D2 D(1,2,3,7) 168.0347 -DE/DX = 0.0007 ! ! D3 D(1,2,3,8) -71.9508 -DE/DX = 0.0007 ! ! D4 D(5,2,3,4) 168.0352 -DE/DX = 0.0007 ! ! D5 D(5,2,3,7) -70.9299 -DE/DX = -0.0001 ! ! D6 D(5,2,3,8) 49.0845 -DE/DX = -0.0001 ! ! D7 D(6,2,3,4) -71.9505 -DE/DX = 0.0007 ! ! D8 D(6,2,3,7) 49.0844 -DE/DX = -0.0001 ! ! D9 D(6,2,3,8) 169.0988 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00071027 RMS(Int)= 0.00126620 Iteration 2 RMS(Cart)= 0.00000149 RMS(Int)= 0.00126620 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126620 Iteration 1 RMS(Cart)= 0.00041845 RMS(Int)= 0.00074570 Iteration 2 RMS(Cart)= 0.00024655 RMS(Int)= 0.00083106 Iteration 3 RMS(Cart)= 0.00014526 RMS(Int)= 0.00094655 Iteration 4 RMS(Cart)= 0.00008557 RMS(Int)= 0.00102986 Iteration 5 RMS(Cart)= 0.00005041 RMS(Int)= 0.00108295 Iteration 6 RMS(Cart)= 0.00002970 RMS(Int)= 0.00111540 Iteration 7 RMS(Cart)= 0.00001749 RMS(Int)= 0.00113489 Iteration 8 RMS(Cart)= 0.00001031 RMS(Int)= 0.00114649 Iteration 9 RMS(Cart)= 0.00000607 RMS(Int)= 0.00115336 Iteration 10 RMS(Cart)= 0.00000358 RMS(Int)= 0.00115743 Iteration 11 RMS(Cart)= 0.00000211 RMS(Int)= 0.00115982 Iteration 12 RMS(Cart)= 0.00000124 RMS(Int)= 0.00116124 Iteration 13 RMS(Cart)= 0.00000073 RMS(Int)= 0.00116207 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.017010 -0.414409 0.083727 2 6 0 0.005171 -0.003036 1.095595 3 6 0 1.425897 0.003033 1.663507 4 1 0 2.139465 0.414411 0.945744 5 1 0 -0.672979 -0.594091 1.714863 6 1 0 -0.402094 1.009697 1.037474 7 1 0 1.490302 0.594094 2.579600 8 1 0 1.761009 -1.009697 1.902141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092518 0.000000 3 C 2.179895 1.530040 0.000000 4 H 2.465846 2.179892 1.092518 0.000000 5 H 1.767254 1.092120 2.182768 3.085201 0.000000 6 H 1.756701 1.093101 2.178724 2.611954 1.761923 7 H 3.085198 2.182762 1.092120 1.767253 2.615214 8 H 2.611962 2.178727 1.093101 1.756704 2.476308 6 7 8 6 H 0.000000 7 H 2.476296 0.000000 8 H 3.082955 1.761925 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7607421 19.9391598 19.9135941 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1901539241 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000234 0.001022 -0.000584 Rot= 1.000000 -0.000085 -0.000000 0.000214 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8579657341 A.U. after 6 cycles NFock= 6 Conv=0.26D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000250620 -0.001474708 0.000592603 2 6 0.000230514 0.002043888 -0.000573662 3 6 0.000228486 -0.002043880 -0.000574539 4 1 -0.000226964 0.001474631 0.000601916 5 1 -0.000094369 0.000087273 0.000114769 6 1 0.000129844 -0.000050294 -0.000127368 7 1 -0.000010634 -0.000087211 0.000148091 8 1 -0.000006258 0.000050302 -0.000181809 ------------------------------------------------------------------- Cartesian Forces: Max 0.002043888 RMS 0.000775326 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001228940 RMS 0.000368194 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 96 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01376 0.05317 0.05357 0.05401 0.15982 Eigenvalues --- 0.16000 0.16000 0.16000 0.16050 0.16734 Eigenvalues --- 0.28266 0.34627 0.34636 0.34636 0.34636 Eigenvalues --- 0.34640 0.356091000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.39402912D-06 EMin= 1.37599426D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00274140 RMS(Int)= 0.00000600 Iteration 2 RMS(Cart)= 0.00000591 RMS(Int)= 0.00000135 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000135 Iteration 1 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000075 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06456 0.00001 0.00000 0.00002 0.00002 2.06458 R2 2.89136 -0.00002 0.00000 -0.00018 -0.00018 2.89117 R3 2.06381 0.00008 0.00000 0.00004 0.00004 2.06385 R4 2.06566 -0.00009 0.00000 -0.00002 -0.00002 2.06564 R5 2.06456 0.00001 0.00000 0.00002 0.00002 2.06458 R6 2.06381 0.00008 0.00000 0.00004 0.00004 2.06385 R7 2.06566 -0.00009 0.00000 -0.00002 -0.00002 2.06564 A1 1.94348 0.00003 0.00000 -0.00003 -0.00004 1.94345 A2 1.88471 -0.00040 0.00000 0.00255 0.00255 1.88726 A3 1.86716 0.00040 0.00000 -0.00250 -0.00250 1.86466 A4 1.94794 -0.00017 0.00000 0.00133 0.00133 1.94927 A5 1.94123 0.00013 0.00000 -0.00146 -0.00146 1.93977 A6 1.87571 0.00002 0.00000 0.00007 0.00007 1.87577 A7 1.94348 0.00003 0.00000 -0.00003 -0.00004 1.94344 A8 1.94793 -0.00017 0.00000 0.00133 0.00133 1.94926 A9 1.94123 0.00013 0.00000 -0.00146 -0.00146 1.93977 A10 1.88471 -0.00040 0.00000 0.00255 0.00255 1.88726 A11 1.86716 0.00040 0.00000 -0.00250 -0.00250 1.86466 A12 1.87571 0.00002 0.00000 0.00007 0.00007 1.87578 D1 0.82903 0.00123 0.00000 0.00000 0.00000 0.82903 D2 2.93670 0.00062 0.00000 0.00416 0.00416 2.94086 D3 -1.25182 0.00061 0.00000 0.00415 0.00415 -1.24767 D4 2.93671 0.00062 0.00000 0.00416 0.00416 2.94087 D5 -1.23880 0.00000 0.00000 0.00832 0.00832 -1.23048 D6 0.85586 0.00000 0.00000 0.00831 0.00831 0.86417 D7 -1.25182 0.00061 0.00000 0.00415 0.00415 -1.24767 D8 0.85586 0.00000 0.00000 0.00831 0.00831 0.86417 D9 2.95052 -0.00000 0.00000 0.00830 0.00830 2.95882 Item Value Threshold Converged? Maximum Force 0.000123 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.006537 0.001800 NO RMS Displacement 0.002742 0.001200 NO Predicted change in Energy=-2.704715D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.016641 -0.415876 0.084431 2 6 0 0.005020 -0.003995 1.096114 3 6 0 1.425648 0.003993 1.663988 4 1 0 2.138714 0.415877 0.946000 5 1 0 -0.674473 -0.591819 1.717026 6 1 0 -0.400502 1.009202 1.034214 7 1 0 1.489893 0.591822 2.582196 8 1 0 1.762103 -1.009202 1.898682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092528 0.000000 3 C 2.179791 1.529943 0.000000 4 H 2.465699 2.179788 1.092528 0.000000 5 H 1.768916 1.092144 2.183647 3.086090 0.000000 6 H 1.755073 1.093091 2.177586 2.609105 1.761976 7 H 3.086087 2.183641 1.092144 1.768916 2.614194 8 H 2.609114 2.177589 1.093091 1.755076 2.478731 6 7 8 6 H 0.000000 7 H 2.478719 0.000000 8 H 3.081902 1.761978 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7568791 19.9455394 19.9119719 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1913621749 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000210 -0.000895 0.000525 Rot= 1.000000 0.000075 0.000000 -0.000187 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8579684344 A.U. after 6 cycles NFock= 6 Conv=0.31D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000273658 -0.001717782 0.000705457 2 6 0.000269616 0.002610664 -0.000707786 3 6 0.000292595 -0.002610654 -0.000698680 4 1 -0.000288064 0.001717706 0.000699561 5 1 -0.000000596 0.000000688 -0.000000236 6 1 -0.000000824 -0.000000492 0.000000582 7 1 0.000000719 -0.000000628 0.000000132 8 1 0.000000213 0.000000498 0.000000970 ------------------------------------------------------------------- Cartesian Forces: Max 0.002610664 RMS 0.000953605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001483166 RMS 0.000437253 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 96 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.70D-06 DEPred=-2.70D-06 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 1.95D-02 DXNew= 5.0454D-01 5.8357D-02 Trust test= 9.98D-01 RLast= 1.95D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01379 0.05302 0.05358 0.05416 0.15979 Eigenvalues --- 0.16000 0.16000 0.16000 0.16051 0.16734 Eigenvalues --- 0.28267 0.34628 0.34636 0.34636 0.34636 Eigenvalues --- 0.34640 0.356071000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.37876199D-02 Quartic linear search produced a step of 0.00015. Iteration 1 RMS(Cart)= 0.00000864 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06458 -0.00000 0.00000 -0.00000 -0.00000 2.06458 R2 2.89117 0.00000 -0.00000 0.00000 0.00000 2.89118 R3 2.06385 -0.00000 0.00000 -0.00000 -0.00000 2.06385 R4 2.06564 -0.00000 -0.00000 -0.00000 -0.00000 2.06564 R5 2.06458 -0.00000 0.00000 -0.00000 -0.00000 2.06458 R6 2.06385 -0.00000 0.00000 -0.00000 -0.00000 2.06385 R7 2.06564 -0.00000 -0.00000 -0.00000 -0.00000 2.06564 A1 1.94345 -0.00000 -0.00000 0.00001 0.00001 1.94346 A2 1.88726 -0.00049 0.00000 -0.00000 -0.00000 1.88726 A3 1.86466 0.00050 -0.00000 -0.00000 -0.00000 1.86465 A4 1.94927 -0.00026 0.00000 0.00000 0.00000 1.94927 A5 1.93977 0.00027 -0.00000 0.00000 0.00000 1.93977 A6 1.87577 0.00000 0.00000 -0.00001 -0.00001 1.87576 A7 1.94344 -0.00000 -0.00000 0.00001 0.00001 1.94346 A8 1.94926 -0.00026 0.00000 0.00000 0.00000 1.94926 A9 1.93977 0.00027 -0.00000 0.00000 0.00000 1.93978 A10 1.88726 -0.00049 0.00000 -0.00000 -0.00000 1.88726 A11 1.86466 0.00050 -0.00000 -0.00000 -0.00000 1.86466 A12 1.87578 0.00000 0.00000 -0.00001 -0.00001 1.87576 D1 0.82903 0.00148 0.00000 0.00000 0.00000 0.82903 D2 2.94086 0.00067 0.00000 0.00001 0.00001 2.94087 D3 -1.24767 0.00067 0.00000 -0.00001 -0.00001 -1.24768 D4 2.94087 0.00067 0.00000 0.00001 0.00001 2.94088 D5 -1.23048 -0.00014 0.00000 0.00001 0.00001 -1.23046 D6 0.86417 -0.00014 0.00000 -0.00000 0.00000 0.86417 D7 -1.24767 0.00067 0.00000 -0.00001 -0.00001 -1.24767 D8 0.86417 -0.00014 0.00000 -0.00000 0.00000 0.86417 D9 2.95882 -0.00014 0.00000 -0.00001 -0.00001 2.95880 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000027 0.001800 YES RMS Displacement 0.000009 0.001200 YES Predicted change in Energy=-4.597438D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0925 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5299 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0921 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0931 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0925 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0921 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0931 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.3513 -DE/DX = 0.0 ! ! A2 A(1,2,5) 108.1321 -DE/DX = -0.0005 ! ! A3 A(1,2,6) 106.8369 -DE/DX = 0.0005 ! ! A4 A(3,2,5) 111.6847 -DE/DX = -0.0003 ! ! A5 A(3,2,6) 111.1406 -DE/DX = 0.0003 ! ! A6 A(5,2,6) 107.4738 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.3511 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.6843 -DE/DX = -0.0003 ! ! A9 A(2,3,8) 111.1409 -DE/DX = 0.0003 ! ! A10 A(4,3,7) 108.1321 -DE/DX = -0.0005 ! ! A11 A(4,3,8) 106.8372 -DE/DX = 0.0005 ! ! A12 A(7,3,8) 107.4741 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 47.4998 -DE/DX = 0.0015 ! ! D2 D(1,2,3,7) 168.4991 -DE/DX = 0.0007 ! ! D3 D(1,2,3,8) -71.4864 -DE/DX = 0.0007 ! ! D4 D(5,2,3,4) 168.4996 -DE/DX = 0.0007 ! ! D5 D(5,2,3,7) -70.5012 -DE/DX = -0.0001 ! ! D6 D(5,2,3,8) 49.5133 -DE/DX = -0.0001 ! ! D7 D(6,2,3,4) -71.4861 -DE/DX = 0.0007 ! ! D8 D(6,2,3,7) 49.5132 -DE/DX = -0.0001 ! ! D9 D(6,2,3,8) 169.5276 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00071090 RMS(Int)= 0.00126622 Iteration 2 RMS(Cart)= 0.00000149 RMS(Int)= 0.00126622 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126622 Iteration 1 RMS(Cart)= 0.00041883 RMS(Int)= 0.00074573 Iteration 2 RMS(Cart)= 0.00024678 RMS(Int)= 0.00083110 Iteration 3 RMS(Cart)= 0.00014540 RMS(Int)= 0.00094659 Iteration 4 RMS(Cart)= 0.00008566 RMS(Int)= 0.00102991 Iteration 5 RMS(Cart)= 0.00005046 RMS(Int)= 0.00108300 Iteration 6 RMS(Cart)= 0.00002973 RMS(Int)= 0.00111546 Iteration 7 RMS(Cart)= 0.00001751 RMS(Int)= 0.00113495 Iteration 8 RMS(Cart)= 0.00001032 RMS(Int)= 0.00114655 Iteration 9 RMS(Cart)= 0.00000608 RMS(Int)= 0.00115343 Iteration 10 RMS(Cart)= 0.00000358 RMS(Int)= 0.00115749 Iteration 11 RMS(Cart)= 0.00000211 RMS(Int)= 0.00115989 Iteration 12 RMS(Cart)= 0.00000124 RMS(Int)= 0.00116131 Iteration 13 RMS(Cart)= 0.00000073 RMS(Int)= 0.00116214 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.017619 -0.418275 0.085323 2 6 0 0.005239 -0.002902 1.095551 3 6 0 1.425878 0.002899 1.663428 4 1 0 2.138807 0.418277 0.947320 5 1 0 -0.673664 -0.590853 1.716986 6 1 0 -0.400548 1.010206 1.033927 7 1 0 1.489335 0.590856 2.581610 8 1 0 1.762334 -1.010206 1.898507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092528 0.000000 3 C 2.179791 1.529946 0.000000 4 H 2.468406 2.179788 1.092528 0.000000 5 H 1.767061 1.092144 2.182541 3.085567 0.000000 6 H 1.756999 1.093091 2.178709 2.608871 1.761974 7 H 3.085564 2.182535 1.092143 1.767060 2.612006 8 H 2.608879 2.178712 1.093091 1.757001 2.478486 6 7 8 6 H 0.000000 7 H 2.478474 0.000000 8 H 3.083443 1.761976 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7561433 19.9409736 19.9164116 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1912681847 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000236 0.001020 -0.000589 Rot= 1.000000 -0.000085 -0.000000 0.000213 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8579966717 A.U. after 6 cycles NFock= 6 Conv=0.26D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000243831 -0.001411425 0.000573397 2 6 0.000223343 0.001947791 -0.000554585 3 6 0.000220534 -0.001947783 -0.000555777 4 1 -0.000218646 0.001411344 0.000583320 5 1 -0.000094232 0.000087799 0.000114503 6 1 0.000129717 -0.000050947 -0.000127120 7 1 -0.000010547 -0.000087733 0.000147800 8 1 -0.000006338 0.000050955 -0.000181538 ------------------------------------------------------------------- Cartesian Forces: Max 0.001947791 RMS 0.000741439 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001176695 RMS 0.000353056 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 97 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01379 0.05319 0.05358 0.05400 0.15983 Eigenvalues --- 0.16000 0.16000 0.16000 0.16052 0.16734 Eigenvalues --- 0.28267 0.34628 0.34636 0.34636 0.34636 Eigenvalues --- 0.34640 0.356071000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.38047362D-06 EMin= 1.37852073D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00273589 RMS(Int)= 0.00000598 Iteration 2 RMS(Cart)= 0.00000588 RMS(Int)= 0.00000134 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000134 Iteration 1 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000075 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06458 0.00001 0.00000 0.00002 0.00002 2.06460 R2 2.89118 -0.00002 0.00000 -0.00018 -0.00018 2.89100 R3 2.06385 0.00008 0.00000 0.00004 0.00004 2.06390 R4 2.06564 -0.00009 0.00000 -0.00002 -0.00002 2.06562 R5 2.06458 0.00001 0.00000 0.00002 0.00002 2.06460 R6 2.06385 0.00008 0.00000 0.00004 0.00004 2.06390 R7 2.06564 -0.00009 0.00000 -0.00002 -0.00002 2.06562 A1 1.94344 0.00003 0.00000 -0.00003 -0.00003 1.94341 A2 1.88437 -0.00038 0.00000 0.00255 0.00254 1.88691 A3 1.86762 0.00039 0.00000 -0.00250 -0.00250 1.86512 A4 1.94771 -0.00016 0.00000 0.00133 0.00133 1.94904 A5 1.94134 0.00012 0.00000 -0.00145 -0.00145 1.93988 A6 1.87577 0.00002 0.00000 0.00006 0.00006 1.87583 A7 1.94344 0.00003 0.00000 -0.00003 -0.00003 1.94341 A8 1.94770 -0.00016 0.00000 0.00133 0.00133 1.94903 A9 1.94134 0.00012 0.00000 -0.00145 -0.00146 1.93988 A10 1.88437 -0.00038 0.00000 0.00255 0.00254 1.88691 A11 1.86762 0.00039 0.00000 -0.00250 -0.00250 1.86512 A12 1.87577 0.00002 0.00000 0.00006 0.00006 1.87584 D1 0.83775 0.00118 0.00000 0.00000 0.00000 0.83775 D2 2.94481 0.00059 0.00000 0.00415 0.00415 2.94896 D3 -1.24372 0.00059 0.00000 0.00414 0.00414 -1.23958 D4 2.94482 0.00059 0.00000 0.00415 0.00415 2.94897 D5 -1.23131 0.00001 0.00000 0.00830 0.00830 -1.22301 D6 0.86335 0.00001 0.00000 0.00829 0.00829 0.87164 D7 -1.24371 0.00059 0.00000 0.00414 0.00414 -1.23957 D8 0.86334 0.00001 0.00000 0.00829 0.00829 0.87163 D9 2.95800 0.00000 0.00000 0.00828 0.00828 2.96628 Item Value Threshold Converged? Maximum Force 0.000123 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.006520 0.001800 NO RMS Displacement 0.002736 0.001200 NO Predicted change in Energy=-2.697673D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.017254 -0.419736 0.086030 2 6 0 0.005085 -0.003857 1.096072 3 6 0 1.425630 0.003855 1.663912 4 1 0 2.138055 0.419738 0.947580 5 1 0 -0.675158 -0.588576 1.719132 6 1 0 -0.398961 1.009698 1.030675 7 1 0 1.488938 0.588578 2.584194 8 1 0 1.763426 -1.009698 1.895056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092538 0.000000 3 C 2.179691 1.529852 0.000000 4 H 2.468267 2.179689 1.092538 0.000000 5 H 1.768719 1.092167 2.183422 3.086447 0.000000 6 H 1.755374 1.093080 2.177577 2.606033 1.762026 7 H 3.086444 2.183416 1.092167 1.768719 2.611002 8 H 2.606041 2.177580 1.093080 1.755376 2.480924 6 7 8 6 H 0.000000 7 H 2.480913 0.000000 8 H 3.082375 1.762028 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7524095 19.9472886 19.9146882 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1924340180 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000211 -0.000892 0.000527 Rot= 1.000000 0.000074 0.000000 -0.000186 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8579993653 A.U. after 6 cycles NFock= 6 Conv=0.31D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000266877 -0.001653334 0.000686903 2 6 0.000263084 0.002512685 -0.000689100 3 6 0.000284447 -0.002512675 -0.000680641 4 1 -0.000280187 0.001653256 0.000681441 5 1 -0.000000579 0.000000682 -0.000000231 6 1 -0.000000796 -0.000000482 0.000000565 7 1 0.000000706 -0.000000618 0.000000122 8 1 0.000000203 0.000000488 0.000000941 ------------------------------------------------------------------- Cartesian Forces: Max 0.002512685 RMS 0.000918969 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001430262 RMS 0.000421664 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 97 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.69D-06 DEPred=-2.70D-06 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 1.94D-02 DXNew= 5.0454D-01 5.8225D-02 Trust test= 9.98D-01 RLast= 1.94D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01381 0.05305 0.05358 0.05414 0.15980 Eigenvalues --- 0.16000 0.16000 0.16000 0.16053 0.16734 Eigenvalues --- 0.28268 0.34628 0.34636 0.34636 0.34636 Eigenvalues --- 0.34641 0.356061000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.38120282D-02 Quartic linear search produced a step of 0.00016. Iteration 1 RMS(Cart)= 0.00000837 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06460 -0.00000 0.00000 -0.00000 -0.00000 2.06460 R2 2.89100 0.00000 -0.00000 0.00000 0.00000 2.89101 R3 2.06390 -0.00000 0.00000 -0.00000 -0.00000 2.06390 R4 2.06562 -0.00000 -0.00000 -0.00000 -0.00000 2.06562 R5 2.06460 -0.00000 0.00000 -0.00000 -0.00000 2.06460 R6 2.06390 -0.00000 0.00000 -0.00000 -0.00000 2.06390 R7 2.06562 -0.00000 -0.00000 -0.00000 -0.00000 2.06562 A1 1.94341 -0.00000 -0.00000 0.00001 0.00001 1.94342 A2 1.88691 -0.00047 0.00000 -0.00000 -0.00000 1.88691 A3 1.86512 0.00049 -0.00000 -0.00000 -0.00000 1.86512 A4 1.94904 -0.00025 0.00000 0.00000 0.00000 1.94904 A5 1.93988 0.00026 -0.00000 0.00000 0.00000 1.93988 A6 1.87583 0.00000 0.00000 -0.00001 -0.00001 1.87582 A7 1.94341 -0.00000 -0.00000 0.00001 0.00001 1.94342 A8 1.94903 -0.00025 0.00000 0.00000 0.00000 1.94903 A9 1.93988 0.00026 -0.00000 0.00000 0.00000 1.93989 A10 1.88691 -0.00047 0.00000 -0.00000 -0.00000 1.88691 A11 1.86512 0.00049 -0.00000 -0.00000 -0.00000 1.86512 A12 1.87584 0.00000 0.00000 -0.00001 -0.00001 1.87583 D1 0.83775 0.00143 0.00000 0.00000 0.00000 0.83776 D2 2.94896 0.00065 0.00000 0.00001 0.00001 2.94897 D3 -1.23958 0.00065 0.00000 -0.00001 -0.00001 -1.23958 D4 2.94897 0.00065 0.00000 0.00001 0.00001 2.94898 D5 -1.22301 -0.00014 0.00000 0.00001 0.00001 -1.22300 D6 0.87164 -0.00014 0.00000 -0.00000 0.00000 0.87164 D7 -1.23957 0.00065 0.00000 -0.00001 -0.00001 -1.23958 D8 0.87163 -0.00014 0.00000 -0.00000 0.00000 0.87163 D9 2.96628 -0.00013 0.00000 -0.00001 -0.00001 2.96627 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000026 0.001800 YES RMS Displacement 0.000008 0.001200 YES Predicted change in Energy=-4.438048D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0925 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5299 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0922 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0931 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0925 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0922 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0931 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.3492 -DE/DX = 0.0 ! ! A2 A(1,2,5) 108.1121 -DE/DX = -0.0005 ! ! A3 A(1,2,6) 106.8634 -DE/DX = 0.0005 ! ! A4 A(3,2,5) 111.6717 -DE/DX = -0.0003 ! ! A5 A(3,2,6) 111.147 -DE/DX = 0.0003 ! ! A6 A(5,2,6) 107.4774 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.349 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.6713 -DE/DX = -0.0003 ! ! A9 A(2,3,8) 111.1472 -DE/DX = 0.0003 ! ! A10 A(4,3,7) 108.1121 -DE/DX = -0.0005 ! ! A11 A(4,3,8) 106.8636 -DE/DX = 0.0005 ! ! A12 A(7,3,8) 107.4776 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 47.9998 -DE/DX = 0.0014 ! ! D2 D(1,2,3,7) 168.963 -DE/DX = 0.0006 ! ! D3 D(1,2,3,8) -71.0226 -DE/DX = 0.0006 ! ! D4 D(5,2,3,4) 168.9634 -DE/DX = 0.0006 ! ! D5 D(5,2,3,7) -70.0734 -DE/DX = -0.0001 ! ! D6 D(5,2,3,8) 49.941 -DE/DX = -0.0001 ! ! D7 D(6,2,3,4) -71.0223 -DE/DX = 0.0006 ! ! D8 D(6,2,3,7) 49.9409 -DE/DX = -0.0001 ! ! D9 D(6,2,3,8) 169.9553 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00071152 RMS(Int)= 0.00126623 Iteration 2 RMS(Cart)= 0.00000149 RMS(Int)= 0.00126623 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126623 Iteration 1 RMS(Cart)= 0.00041921 RMS(Int)= 0.00074576 Iteration 2 RMS(Cart)= 0.00024701 RMS(Int)= 0.00083113 Iteration 3 RMS(Cart)= 0.00014554 RMS(Int)= 0.00094663 Iteration 4 RMS(Cart)= 0.00008574 RMS(Int)= 0.00102995 Iteration 5 RMS(Cart)= 0.00005051 RMS(Int)= 0.00108306 Iteration 6 RMS(Cart)= 0.00002976 RMS(Int)= 0.00111552 Iteration 7 RMS(Cart)= 0.00001753 RMS(Int)= 0.00113501 Iteration 8 RMS(Cart)= 0.00001033 RMS(Int)= 0.00114662 Iteration 9 RMS(Cart)= 0.00000608 RMS(Int)= 0.00115349 Iteration 10 RMS(Cart)= 0.00000358 RMS(Int)= 0.00115756 Iteration 11 RMS(Cart)= 0.00000211 RMS(Int)= 0.00115996 Iteration 12 RMS(Cart)= 0.00000124 RMS(Int)= 0.00116137 Iteration 13 RMS(Cart)= 0.00000073 RMS(Int)= 0.00116221 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.018240 -0.422131 0.086931 2 6 0 0.005306 -0.002766 1.095503 3 6 0 1.425862 0.002764 1.663347 4 1 0 2.138149 0.422132 0.948913 5 1 0 -0.674341 -0.587612 1.719092 6 1 0 -0.399008 1.010700 1.030385 7 1 0 1.488374 0.587615 2.583603 8 1 0 1.763660 -1.010701 1.894878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092538 0.000000 3 C 2.179692 1.529855 0.000000 4 H 2.470993 2.179689 1.092538 0.000000 5 H 1.766862 1.092167 2.182316 3.085913 0.000000 6 H 1.757298 1.093080 2.178699 2.605804 1.762024 7 H 3.085911 2.182311 1.092167 1.766862 2.608807 8 H 2.605812 2.178702 1.093080 1.757300 2.480677 6 7 8 6 H 0.000000 7 H 2.480665 0.000000 8 H 3.083917 1.762026 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7517098 19.9426853 19.9191645 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1923422635 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000238 0.001019 -0.000595 Rot= 1.000000 -0.000085 -0.000000 0.000213 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8580264788 A.U. after 6 cycles NFock= 6 Conv=0.26D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000236669 -0.001347412 0.000553306 2 6 0.000215786 0.001850585 -0.000534629 3 6 0.000212255 -0.001850578 -0.000536113 4 1 -0.000209988 0.001347328 0.000563827 5 1 -0.000094096 0.000088325 0.000114237 6 1 0.000129586 -0.000051595 -0.000126874 7 1 -0.000010460 -0.000088256 0.000147511 8 1 -0.000006413 0.000051604 -0.000181265 ------------------------------------------------------------------- Cartesian Forces: Max 0.001850585 RMS 0.000707095 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001123642 RMS 0.000337707 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 98 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01381 0.05322 0.05359 0.05398 0.15983 Eigenvalues --- 0.16000 0.16000 0.16000 0.16053 0.16734 Eigenvalues --- 0.28268 0.34628 0.34636 0.34636 0.34636 Eigenvalues --- 0.34641 0.356061000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.36750709D-06 EMin= 1.38095746D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00273064 RMS(Int)= 0.00000596 Iteration 2 RMS(Cart)= 0.00000586 RMS(Int)= 0.00000133 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000133 Iteration 1 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000075 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06460 0.00001 0.00000 0.00002 0.00002 2.06462 R2 2.89101 -0.00002 0.00000 -0.00017 -0.00017 2.89084 R3 2.06390 0.00008 0.00000 0.00004 0.00004 2.06394 R4 2.06562 -0.00009 0.00000 -0.00002 -0.00002 2.06560 R5 2.06460 0.00001 0.00000 0.00002 0.00002 2.06462 R6 2.06390 0.00008 0.00000 0.00004 0.00004 2.06394 R7 2.06562 -0.00009 0.00000 -0.00002 -0.00002 2.06560 A1 1.94341 0.00003 0.00000 -0.00003 -0.00003 1.94338 A2 1.88402 -0.00037 0.00000 0.00254 0.00254 1.88655 A3 1.86808 0.00037 0.00000 -0.00249 -0.00249 1.86558 A4 1.94748 -0.00015 0.00000 0.00133 0.00133 1.94881 A5 1.94145 0.00011 0.00000 -0.00145 -0.00145 1.93999 A6 1.87583 0.00002 0.00000 0.00006 0.00006 1.87589 A7 1.94340 0.00003 0.00000 -0.00003 -0.00003 1.94337 A8 1.94748 -0.00015 0.00000 0.00133 0.00133 1.94880 A9 1.94145 0.00011 0.00000 -0.00145 -0.00145 1.94000 A10 1.88402 -0.00037 0.00000 0.00254 0.00254 1.88655 A11 1.86808 0.00037 0.00000 -0.00249 -0.00249 1.86559 A12 1.87583 0.00002 0.00000 0.00006 0.00006 1.87590 D1 0.84648 0.00112 0.00000 0.00000 0.00000 0.84648 D2 2.95291 0.00057 0.00000 0.00414 0.00414 2.95705 D3 -1.23562 0.00057 0.00000 0.00413 0.00413 -1.23149 D4 2.95291 0.00057 0.00000 0.00414 0.00414 2.95706 D5 -1.22384 0.00001 0.00000 0.00828 0.00828 -1.21556 D6 0.87081 0.00001 0.00000 0.00827 0.00827 0.87908 D7 -1.23562 0.00057 0.00000 0.00413 0.00413 -1.23149 D8 0.87081 0.00001 0.00000 0.00827 0.00827 0.87908 D9 2.96547 0.00001 0.00000 0.00826 0.00826 2.97373 Item Value Threshold Converged? Maximum Force 0.000123 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.006504 0.001800 NO RMS Displacement 0.002731 0.001200 NO Predicted change in Energy=-2.690920D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.017878 -0.423586 0.087641 2 6 0 0.005150 -0.003718 1.096026 3 6 0 1.425614 0.003716 1.663834 4 1 0 2.137397 0.423588 0.949178 5 1 0 -0.675836 -0.585329 1.721220 6 1 0 -0.397426 1.010179 1.027140 7 1 0 1.487990 0.585331 2.586175 8 1 0 1.764750 -1.010179 1.891437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092548 0.000000 3 C 2.179597 1.529765 0.000000 4 H 2.470863 2.179595 1.092548 0.000000 5 H 1.768517 1.092191 2.183199 3.086785 0.000000 6 H 1.755676 1.093069 2.177573 2.602978 1.762074 7 H 3.086782 2.183194 1.092190 1.768516 2.607821 8 H 2.602986 2.177575 1.093069 1.755678 2.483129 6 7 8 6 H 0.000000 7 H 2.483119 0.000000 8 H 3.082833 1.762076 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7481067 19.9489347 19.9173390 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1934652137 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000212 -0.000889 0.000530 Rot= 1.000000 0.000074 0.000000 -0.000186 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8580291657 A.U. after 6 cycles NFock= 6 Conv=0.31D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000259724 -0.001588190 0.000667469 2 6 0.000256173 0.002413653 -0.000669537 3 6 0.000275968 -0.002413644 -0.000661706 4 1 -0.000271972 0.001588109 0.000662428 5 1 -0.000000562 0.000000675 -0.000000225 6 1 -0.000000769 -0.000000473 0.000000548 7 1 0.000000691 -0.000000609 0.000000113 8 1 0.000000194 0.000000479 0.000000911 ------------------------------------------------------------------- Cartesian Forces: Max 0.002413653 RMS 0.000883872 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001376578 RMS 0.000405845 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 98 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.69D-06 DEPred=-2.69D-06 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 1.94D-02 DXNew= 5.0454D-01 5.8099D-02 Trust test= 9.99D-01 RLast= 1.94D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01384 0.05308 0.05359 0.05413 0.15980 Eigenvalues --- 0.16000 0.16000 0.16000 0.16054 0.16734 Eigenvalues --- 0.28269 0.34628 0.34636 0.34636 0.34636 Eigenvalues --- 0.34641 0.356041000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.38355263D-02 Quartic linear search produced a step of 0.00018. Iteration 1 RMS(Cart)= 0.00000809 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06462 -0.00000 0.00000 -0.00000 -0.00000 2.06462 R2 2.89084 0.00000 -0.00000 0.00000 0.00000 2.89084 R3 2.06394 -0.00000 0.00000 -0.00000 -0.00000 2.06394 R4 2.06560 -0.00000 -0.00000 -0.00000 -0.00000 2.06560 R5 2.06462 -0.00000 0.00000 -0.00000 -0.00000 2.06462 R6 2.06394 -0.00000 0.00000 -0.00000 -0.00000 2.06394 R7 2.06560 -0.00000 -0.00000 -0.00000 -0.00000 2.06560 A1 1.94338 -0.00000 -0.00000 0.00001 0.00001 1.94339 A2 1.88655 -0.00046 0.00000 -0.00000 -0.00000 1.88655 A3 1.86558 0.00047 -0.00000 -0.00000 -0.00000 1.86558 A4 1.94881 -0.00025 0.00000 0.00000 0.00000 1.94881 A5 1.93999 0.00025 -0.00000 0.00000 0.00000 1.94000 A6 1.87589 0.00000 0.00000 -0.00001 -0.00001 1.87588 A7 1.94337 -0.00000 -0.00000 0.00001 0.00001 1.94339 A8 1.94880 -0.00025 0.00000 0.00000 0.00000 1.94880 A9 1.94000 0.00025 -0.00000 0.00000 0.00000 1.94000 A10 1.88655 -0.00046 0.00000 -0.00000 -0.00000 1.88655 A11 1.86559 0.00047 -0.00000 -0.00000 -0.00000 1.86559 A12 1.87590 0.00000 0.00000 -0.00001 -0.00001 1.87589 D1 0.84648 0.00138 0.00000 0.00000 0.00000 0.84648 D2 2.95705 0.00062 0.00000 0.00001 0.00001 2.95706 D3 -1.23149 0.00063 0.00000 -0.00001 -0.00001 -1.23150 D4 2.95706 0.00062 0.00000 0.00001 0.00001 2.95706 D5 -1.21556 -0.00013 0.00000 0.00001 0.00001 -1.21555 D6 0.87908 -0.00013 0.00000 -0.00000 0.00000 0.87908 D7 -1.23149 0.00063 0.00000 -0.00001 -0.00001 -1.23149 D8 0.87908 -0.00013 0.00000 -0.00000 0.00000 0.87908 D9 2.97373 -0.00013 0.00000 -0.00001 -0.00001 2.97371 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000025 0.001800 YES RMS Displacement 0.000008 0.001200 YES Predicted change in Energy=-4.275841D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0925 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5298 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0922 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0931 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0925 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0922 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0931 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.3473 -DE/DX = 0.0 ! ! A2 A(1,2,5) 108.0916 -DE/DX = -0.0005 ! ! A3 A(1,2,6) 106.8901 -DE/DX = 0.0005 ! ! A4 A(3,2,5) 111.6586 -DE/DX = -0.0002 ! ! A5 A(3,2,6) 111.1535 -DE/DX = 0.0002 ! ! A6 A(5,2,6) 107.4808 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.3471 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.6582 -DE/DX = -0.0002 ! ! A9 A(2,3,8) 111.1537 -DE/DX = 0.0002 ! ! A10 A(4,3,7) 108.0916 -DE/DX = -0.0005 ! ! A11 A(4,3,8) 106.8903 -DE/DX = 0.0005 ! ! A12 A(7,3,8) 107.481 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 48.4998 -DE/DX = 0.0014 ! ! D2 D(1,2,3,7) 169.4264 -DE/DX = 0.0006 ! ! D3 D(1,2,3,8) -70.5593 -DE/DX = 0.0006 ! ! D4 D(5,2,3,4) 169.4268 -DE/DX = 0.0006 ! ! D5 D(5,2,3,7) -69.6467 -DE/DX = -0.0001 ! ! D6 D(5,2,3,8) 50.3677 -DE/DX = -0.0001 ! ! D7 D(6,2,3,4) -70.559 -DE/DX = 0.0006 ! ! D8 D(6,2,3,7) 50.3676 -DE/DX = -0.0001 ! ! D9 D(6,2,3,8) 170.3819 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00071215 RMS(Int)= 0.00126625 Iteration 2 RMS(Cart)= 0.00000149 RMS(Int)= 0.00126625 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126625 Iteration 1 RMS(Cart)= 0.00041960 RMS(Int)= 0.00074578 Iteration 2 RMS(Cart)= 0.00024725 RMS(Int)= 0.00083116 Iteration 3 RMS(Cart)= 0.00014568 RMS(Int)= 0.00094667 Iteration 4 RMS(Cart)= 0.00008583 RMS(Int)= 0.00103000 Iteration 5 RMS(Cart)= 0.00005057 RMS(Int)= 0.00108310 Iteration 6 RMS(Cart)= 0.00002979 RMS(Int)= 0.00111557 Iteration 7 RMS(Cart)= 0.00001755 RMS(Int)= 0.00113507 Iteration 8 RMS(Cart)= 0.00001034 RMS(Int)= 0.00114667 Iteration 9 RMS(Cart)= 0.00000609 RMS(Int)= 0.00115355 Iteration 10 RMS(Cart)= 0.00000359 RMS(Int)= 0.00115762 Iteration 11 RMS(Cart)= 0.00000211 RMS(Int)= 0.00116002 Iteration 12 RMS(Cart)= 0.00000125 RMS(Int)= 0.00116144 Iteration 13 RMS(Cart)= 0.00000073 RMS(Int)= 0.00116227 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.018874 -0.425976 0.088551 2 6 0 0.005373 -0.002629 1.095452 3 6 0 1.425848 0.002627 1.663264 4 1 0 2.137491 0.425978 0.950524 5 1 0 -0.675013 -0.584367 1.721180 6 1 0 -0.397473 1.011180 1.026846 7 1 0 1.487421 0.584370 2.585578 8 1 0 1.764987 -1.011180 1.891256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092548 0.000000 3 C 2.179598 1.529767 0.000000 4 H 2.473608 2.179595 1.092548 0.000000 5 H 1.766658 1.092190 2.182093 3.086241 0.000000 6 H 1.757598 1.093069 2.178695 2.602755 1.762072 7 H 3.086239 2.182088 1.092190 1.766658 2.605619 8 H 2.602762 2.178697 1.093069 1.757600 2.482880 6 7 8 6 H 0.000000 7 H 2.482870 0.000000 8 H 3.084377 1.762074 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7474437 19.9442943 19.9218514 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1933757457 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000240 0.001017 -0.000600 Rot= 1.000000 -0.000085 -0.000000 0.000212 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8580551388 A.U. after 6 cycles NFock= 6 Conv=0.26D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000229136 -0.001282716 0.000532336 2 6 0.000207844 0.001752342 -0.000513799 3 6 0.000203652 -0.001752335 -0.000515550 4 1 -0.000200994 0.001282629 0.000543442 5 1 -0.000093962 0.000088852 0.000113971 6 1 0.000129449 -0.000052240 -0.000126630 7 1 -0.000010373 -0.000088780 0.000147223 8 1 -0.000006482 0.000052249 -0.000180991 ------------------------------------------------------------------- Cartesian Forces: Max 0.001752342 RMS 0.000672321 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001069812 RMS 0.000322160 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 99 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01383 0.05324 0.05359 0.05397 0.15983 Eigenvalues --- 0.16000 0.16000 0.16000 0.16054 0.16734 Eigenvalues --- 0.28269 0.34628 0.34636 0.34636 0.34636 Eigenvalues --- 0.34641 0.356041000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.35513075D-06 EMin= 1.38330321D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00272564 RMS(Int)= 0.00000593 Iteration 2 RMS(Cart)= 0.00000584 RMS(Int)= 0.00000133 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000133 Iteration 1 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000076 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06462 0.00001 0.00000 0.00002 0.00002 2.06463 R2 2.89084 -0.00002 0.00000 -0.00016 -0.00016 2.89068 R3 2.06394 0.00008 0.00000 0.00004 0.00004 2.06398 R4 2.06560 -0.00009 0.00000 -0.00002 -0.00002 2.06558 R5 2.06462 0.00001 0.00000 0.00002 0.00002 2.06463 R6 2.06394 0.00008 0.00000 0.00004 0.00004 2.06398 R7 2.06560 -0.00009 0.00000 -0.00002 -0.00002 2.06558 A1 1.94337 0.00003 0.00000 -0.00003 -0.00003 1.94335 A2 1.88366 -0.00035 0.00000 0.00253 0.00253 1.88619 A3 1.86854 0.00035 0.00000 -0.00249 -0.00249 1.86605 A4 1.94725 -0.00014 0.00000 0.00133 0.00133 1.94858 A5 1.94156 0.00010 0.00000 -0.00145 -0.00145 1.94011 A6 1.87589 0.00002 0.00000 0.00006 0.00006 1.87595 A7 1.94337 0.00003 0.00000 -0.00003 -0.00003 1.94334 A8 1.94725 -0.00014 0.00000 0.00133 0.00133 1.94857 A9 1.94156 0.00010 0.00000 -0.00145 -0.00145 1.94012 A10 1.88366 -0.00035 0.00000 0.00253 0.00253 1.88619 A11 1.86854 0.00035 0.00000 -0.00249 -0.00249 1.86606 A12 1.87589 0.00002 0.00000 0.00006 0.00006 1.87595 D1 0.85521 0.00107 0.00000 0.00000 0.00000 0.85521 D2 2.96099 0.00055 0.00000 0.00413 0.00413 2.96513 D3 -1.22754 0.00054 0.00000 0.00412 0.00412 -1.22341 D4 2.96100 0.00055 0.00000 0.00413 0.00413 2.96513 D5 -1.21640 0.00002 0.00000 0.00826 0.00826 -1.20813 D6 0.87826 0.00002 0.00000 0.00825 0.00825 0.88651 D7 -1.22753 0.00054 0.00000 0.00412 0.00412 -1.22341 D8 0.87826 0.00002 0.00000 0.00825 0.00825 0.88651 D9 2.97291 0.00001 0.00000 0.00824 0.00824 2.98115 Item Value Threshold Converged? Maximum Force 0.000124 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.006488 0.001800 NO RMS Displacement 0.002726 0.001200 NO Predicted change in Energy=-2.684458D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.018516 -0.427426 0.089264 2 6 0 0.005214 -0.003578 1.095977 3 6 0 1.425601 0.003576 1.663754 4 1 0 2.136740 0.427427 0.950794 5 1 0 -0.676508 -0.582078 1.723292 6 1 0 -0.395895 1.010646 1.023608 7 1 0 1.487049 0.582080 2.588139 8 1 0 1.766075 -1.010646 1.887823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092557 0.000000 3 C 2.179508 1.529680 0.000000 4 H 2.473486 2.179506 1.092557 0.000000 5 H 1.768309 1.092214 2.182979 3.087105 0.000000 6 H 1.755979 1.093057 2.177574 2.599940 1.762120 7 H 3.087102 2.182974 1.092213 1.768309 2.604650 8 H 2.599947 2.177576 1.093057 1.755981 2.485348 6 7 8 6 H 0.000000 7 H 2.485337 0.000000 8 H 3.083278 1.762122 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7439727 19.9504771 19.9199231 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1944553677 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000213 -0.000885 0.000533 Rot= 1.000000 0.000074 0.000000 -0.000185 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8580578194 A.U. after 6 cycles NFock= 6 Conv=0.31D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000252202 -0.001522394 0.000647161 2 6 0.000248885 0.002313637 -0.000649105 3 6 0.000267164 -0.002313629 -0.000641880 4 1 -0.000263423 0.001522313 0.000642529 5 1 -0.000000544 0.000000667 -0.000000220 6 1 -0.000000742 -0.000000465 0.000000531 7 1 0.000000676 -0.000000600 0.000000104 8 1 0.000000186 0.000000470 0.000000881 ------------------------------------------------------------------- Cartesian Forces: Max 0.002313637 RMS 0.000848338 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001322145 RMS 0.000389803 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 99 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.68D-06 DEPred=-2.68D-06 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 1.93D-02 DXNew= 5.0454D-01 5.7978D-02 Trust test= 9.99D-01 RLast= 1.93D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01386 0.05310 0.05360 0.05411 0.15981 Eigenvalues --- 0.16000 0.16000 0.16000 0.16055 0.16734 Eigenvalues --- 0.28270 0.34628 0.34636 0.34636 0.34636 Eigenvalues --- 0.34641 0.356021000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.38581040D-02 Quartic linear search produced a step of 0.00020. Iteration 1 RMS(Cart)= 0.00000782 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06463 -0.00000 0.00000 -0.00000 -0.00000 2.06463 R2 2.89068 0.00000 -0.00000 0.00000 0.00000 2.89068 R3 2.06398 -0.00000 0.00000 -0.00000 -0.00000 2.06398 R4 2.06558 -0.00000 -0.00000 -0.00000 -0.00000 2.06558 R5 2.06463 -0.00000 0.00000 -0.00000 -0.00000 2.06463 R6 2.06398 -0.00000 0.00000 -0.00000 -0.00000 2.06398 R7 2.06558 -0.00000 -0.00000 -0.00000 -0.00000 2.06558 A1 1.94335 -0.00000 -0.00000 0.00001 0.00001 1.94336 A2 1.88619 -0.00044 0.00000 -0.00000 -0.00000 1.88619 A3 1.86605 0.00045 -0.00000 -0.00000 -0.00000 1.86605 A4 1.94858 -0.00024 0.00000 0.00000 0.00000 1.94858 A5 1.94011 0.00024 -0.00000 0.00000 0.00000 1.94011 A6 1.87595 0.00000 0.00000 -0.00001 -0.00001 1.87594 A7 1.94334 -0.00000 -0.00000 0.00001 0.00001 1.94336 A8 1.94857 -0.00024 0.00000 0.00000 0.00000 1.94858 A9 1.94012 0.00024 -0.00000 0.00000 0.00000 1.94012 A10 1.88619 -0.00044 0.00000 -0.00000 -0.00000 1.88619 A11 1.86606 0.00045 -0.00000 -0.00000 -0.00000 1.86605 A12 1.87595 0.00000 0.00000 -0.00001 -0.00001 1.87594 D1 0.85521 0.00132 0.00000 0.00000 0.00000 0.85521 D2 2.96513 0.00060 0.00000 0.00001 0.00001 2.96514 D3 -1.22341 0.00060 0.00000 -0.00001 -0.00001 -1.22342 D4 2.96513 0.00060 0.00000 0.00001 0.00001 2.96514 D5 -1.20813 -0.00013 0.00000 0.00001 0.00001 -1.20812 D6 0.88651 -0.00012 0.00000 -0.00000 0.00000 0.88651 D7 -1.22341 0.00060 0.00000 -0.00001 -0.00001 -1.22341 D8 0.88651 -0.00012 0.00000 -0.00000 0.00000 0.88651 D9 2.98115 -0.00012 0.00000 -0.00001 -0.00001 2.98114 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000024 0.001800 YES RMS Displacement 0.000008 0.001200 YES Predicted change in Energy=-4.110913D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0926 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5297 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0922 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0931 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0926 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0922 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0931 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.3455 -DE/DX = 0.0 ! ! A2 A(1,2,5) 108.0707 -DE/DX = -0.0004 ! ! A3 A(1,2,6) 106.917 -DE/DX = 0.0004 ! ! A4 A(3,2,5) 111.6455 -DE/DX = -0.0002 ! ! A5 A(3,2,6) 111.1603 -DE/DX = 0.0002 ! ! A6 A(5,2,6) 107.4841 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.3454 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.6451 -DE/DX = -0.0002 ! ! A9 A(2,3,8) 111.1605 -DE/DX = 0.0002 ! ! A10 A(4,3,7) 108.0707 -DE/DX = -0.0004 ! ! A11 A(4,3,8) 106.9172 -DE/DX = 0.0004 ! ! A12 A(7,3,8) 107.4843 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 48.9998 -DE/DX = 0.0013 ! ! D2 D(1,2,3,7) 169.8893 -DE/DX = 0.0006 ! ! D3 D(1,2,3,8) -70.0964 -DE/DX = 0.0006 ! ! D4 D(5,2,3,4) 169.8897 -DE/DX = 0.0006 ! ! D5 D(5,2,3,7) -69.2208 -DE/DX = -0.0001 ! ! D6 D(5,2,3,8) 50.7934 -DE/DX = -0.0001 ! ! D7 D(6,2,3,4) -70.0962 -DE/DX = 0.0006 ! ! D8 D(6,2,3,7) 50.7933 -DE/DX = -0.0001 ! ! D9 D(6,2,3,8) 170.8076 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00071278 RMS(Int)= 0.00126627 Iteration 2 RMS(Cart)= 0.00000149 RMS(Int)= 0.00126626 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126626 Iteration 1 RMS(Cart)= 0.00041998 RMS(Int)= 0.00074581 Iteration 2 RMS(Cart)= 0.00024748 RMS(Int)= 0.00083119 Iteration 3 RMS(Cart)= 0.00014582 RMS(Int)= 0.00094670 Iteration 4 RMS(Cart)= 0.00008591 RMS(Int)= 0.00103004 Iteration 5 RMS(Cart)= 0.00005062 RMS(Int)= 0.00108315 Iteration 6 RMS(Cart)= 0.00002982 RMS(Int)= 0.00111562 Iteration 7 RMS(Cart)= 0.00001757 RMS(Int)= 0.00113512 Iteration 8 RMS(Cart)= 0.00001035 RMS(Int)= 0.00114673 Iteration 9 RMS(Cart)= 0.00000610 RMS(Int)= 0.00115361 Iteration 10 RMS(Cart)= 0.00000359 RMS(Int)= 0.00115768 Iteration 11 RMS(Cart)= 0.00000212 RMS(Int)= 0.00116008 Iteration 12 RMS(Cart)= 0.00000125 RMS(Int)= 0.00116150 Iteration 13 RMS(Cart)= 0.00000073 RMS(Int)= 0.00116233 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.019521 -0.429811 0.090184 2 6 0 0.005440 -0.002490 1.095398 3 6 0 1.425837 0.002488 1.663179 4 1 0 2.136835 0.429813 0.952153 5 1 0 -0.675677 -0.581118 1.723251 6 1 0 -0.395944 1.011644 1.023310 7 1 0 1.486475 0.581121 2.587537 8 1 0 1.766316 -1.011644 1.887641 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092558 0.000000 3 C 2.179509 1.529683 0.000000 4 H 2.476250 2.179506 1.092557 0.000000 5 H 1.766449 1.092214 2.181873 3.086551 0.000000 6 H 1.757900 1.093057 2.178696 2.599723 1.762118 7 H 3.086548 2.181868 1.092213 1.766449 2.602440 8 H 2.599730 2.178698 1.093057 1.757902 2.485097 6 7 8 6 H 0.000000 7 H 2.485087 0.000000 8 H 3.084823 1.762120 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7433469 19.9458000 19.9244713 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1943682348 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000242 0.001014 -0.000606 Rot= 1.000000 -0.000085 -0.000000 0.000212 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8580826360 A.U. after 6 cycles NFock= 6 Conv=0.27D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000221232 -0.001217382 0.000510494 2 6 0.000199519 0.001653129 -0.000492104 3 6 0.000194730 -0.001653123 -0.000494096 4 1 -0.000191666 0.001217294 0.000522171 5 1 -0.000093828 0.000089380 0.000113703 6 1 0.000129309 -0.000052881 -0.000126388 7 1 -0.000010285 -0.000089307 0.000146936 8 1 -0.000006547 0.000052890 -0.000180717 ------------------------------------------------------------------- Cartesian Forces: Max 0.001653129 RMS 0.000637143 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001015237 RMS 0.000306430 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 100 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01386 0.05327 0.05360 0.05395 0.15984 Eigenvalues --- 0.16000 0.16000 0.16000 0.16055 0.16734 Eigenvalues --- 0.28270 0.34628 0.34636 0.34636 0.34636 Eigenvalues --- 0.34641 0.356021000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.34334488D-06 EMin= 1.38555695D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00272089 RMS(Int)= 0.00000591 Iteration 2 RMS(Cart)= 0.00000582 RMS(Int)= 0.00000132 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000132 Iteration 1 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000076 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06463 0.00001 0.00000 0.00002 0.00002 2.06465 R2 2.89068 -0.00002 0.00000 -0.00016 -0.00016 2.89052 R3 2.06398 0.00008 0.00000 0.00004 0.00004 2.06403 R4 2.06558 -0.00009 0.00000 -0.00002 -0.00002 2.06556 R5 2.06463 0.00001 0.00000 0.00002 0.00002 2.06465 R6 2.06398 0.00008 0.00000 0.00004 0.00004 2.06403 R7 2.06558 -0.00009 0.00000 -0.00002 -0.00002 2.06556 A1 1.94334 0.00003 0.00000 -0.00002 -0.00002 1.94332 A2 1.88329 -0.00033 0.00000 0.00253 0.00252 1.88582 A3 1.86901 0.00033 0.00000 -0.00248 -0.00248 1.86653 A4 1.94702 -0.00013 0.00000 0.00133 0.00133 1.94835 A5 1.94168 0.00009 0.00000 -0.00144 -0.00144 1.94023 A6 1.87595 0.00002 0.00000 0.00006 0.00006 1.87601 A7 1.94334 0.00003 0.00000 -0.00002 -0.00002 1.94332 A8 1.94702 -0.00013 0.00000 0.00133 0.00133 1.94834 A9 1.94168 0.00009 0.00000 -0.00144 -0.00144 1.94024 A10 1.88329 -0.00033 0.00000 0.00253 0.00252 1.88582 A11 1.86901 0.00033 0.00000 -0.00248 -0.00248 1.86653 A12 1.87595 0.00002 0.00000 0.00006 0.00006 1.87601 D1 0.86393 0.00102 0.00000 0.00000 0.00000 0.86393 D2 2.96907 0.00052 0.00000 0.00412 0.00413 2.97320 D3 -1.21946 0.00052 0.00000 0.00411 0.00411 -1.21534 D4 2.96908 0.00052 0.00000 0.00412 0.00412 2.97321 D5 -1.20896 0.00003 0.00000 0.00825 0.00825 -1.20071 D6 0.88569 0.00002 0.00000 0.00824 0.00824 0.89393 D7 -1.21945 0.00052 0.00000 0.00411 0.00411 -1.21534 D8 0.88569 0.00002 0.00000 0.00824 0.00824 0.89392 D9 2.98034 0.00002 0.00000 0.00823 0.00822 2.98857 Item Value Threshold Converged? Maximum Force 0.000124 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.006473 0.001800 NO RMS Displacement 0.002721 0.001200 NO Predicted change in Energy=-2.678287D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.019166 -0.431255 0.090900 2 6 0 0.005278 -0.003436 1.095925 3 6 0 1.425591 0.003434 1.663673 4 1 0 2.136083 0.431256 0.952427 5 1 0 -0.677173 -0.578823 1.725346 6 1 0 -0.394370 1.011097 1.020080 7 1 0 1.486115 0.578825 2.590086 8 1 0 1.767402 -1.011097 1.884215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092566 0.000000 3 C 2.179424 1.529600 0.000000 4 H 2.476137 2.179422 1.092566 0.000000 5 H 1.768096 1.092237 2.182761 3.087406 0.000000 6 H 1.756284 1.093045 2.177580 2.596918 1.762165 7 H 3.087404 2.182756 1.092236 1.768096 2.601488 8 H 2.596925 2.177583 1.093045 1.756286 2.487579 6 7 8 6 H 0.000000 7 H 2.487569 0.000000 8 H 3.083709 1.762167 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7400095 19.9519154 19.9224393 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1954041043 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000214 -0.000882 0.000536 Rot= 1.000000 0.000074 0.000000 -0.000184 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8580853106 A.U. after 6 cycles NFock= 6 Conv=0.31D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000244312 -0.001455991 0.000625986 2 6 0.000241221 0.002212707 -0.000627809 3 6 0.000258037 -0.002212699 -0.000621170 4 1 -0.000254542 0.001455912 0.000621749 5 1 -0.000000527 0.000000658 -0.000000216 6 1 -0.000000715 -0.000000456 0.000000514 7 1 0.000000659 -0.000000590 0.000000096 8 1 0.000000178 0.000000461 0.000000849 ------------------------------------------------------------------- Cartesian Forces: Max 0.002212707 RMS 0.000812388 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001266995 RMS 0.000373550 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 100 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.67D-06 DEPred=-2.68D-06 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 1.93D-02 DXNew= 5.0454D-01 5.7862D-02 Trust test= 9.99D-01 RLast= 1.93D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01388 0.05313 0.05360 0.05410 0.15981 Eigenvalues --- 0.16000 0.16000 0.16000 0.16056 0.16734 Eigenvalues --- 0.28271 0.34628 0.34636 0.34636 0.34636 Eigenvalues --- 0.34641 0.356011000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.38797524D-02 Quartic linear search produced a step of 0.00022. Iteration 1 RMS(Cart)= 0.00000754 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06465 -0.00000 0.00000 -0.00000 -0.00000 2.06465 R2 2.89052 0.00000 -0.00000 0.00000 0.00000 2.89053 R3 2.06403 -0.00000 0.00000 -0.00000 -0.00000 2.06403 R4 2.06556 -0.00000 -0.00000 -0.00000 -0.00000 2.06556 R5 2.06465 -0.00000 0.00000 -0.00000 -0.00000 2.06465 R6 2.06403 -0.00000 0.00000 -0.00000 -0.00000 2.06403 R7 2.06556 -0.00000 -0.00000 -0.00000 -0.00000 2.06556 A1 1.94332 -0.00000 -0.00000 0.00001 0.00001 1.94333 A2 1.88582 -0.00042 0.00000 -0.00000 -0.00000 1.88581 A3 1.86653 0.00043 -0.00000 -0.00000 -0.00000 1.86652 A4 1.94835 -0.00023 0.00000 0.00000 0.00000 1.94835 A5 1.94023 0.00023 -0.00000 0.00000 0.00000 1.94024 A6 1.87601 0.00000 0.00000 -0.00001 -0.00001 1.87599 A7 1.94332 -0.00000 -0.00000 0.00001 0.00001 1.94333 A8 1.94834 -0.00023 0.00000 0.00000 0.00000 1.94835 A9 1.94024 0.00023 -0.00000 0.00000 0.00000 1.94024 A10 1.88582 -0.00042 0.00000 -0.00000 -0.00000 1.88581 A11 1.86653 0.00043 -0.00000 -0.00000 -0.00000 1.86653 A12 1.87601 0.00000 0.00000 -0.00001 -0.00001 1.87600 D1 0.86393 0.00127 0.00000 0.00000 0.00000 0.86394 D2 2.97320 0.00057 0.00000 0.00001 0.00001 2.97321 D3 -1.21534 0.00058 0.00000 -0.00001 -0.00000 -1.21535 D4 2.97321 0.00057 0.00000 0.00001 0.00001 2.97321 D5 -1.20071 -0.00012 0.00000 0.00001 0.00001 -1.20070 D6 0.89393 -0.00012 0.00000 -0.00000 0.00000 0.89393 D7 -1.21534 0.00058 0.00000 -0.00001 -0.00000 -1.21535 D8 0.89392 -0.00012 0.00000 -0.00000 0.00000 0.89393 D9 2.98857 -0.00012 0.00000 -0.00001 -0.00001 2.98855 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000023 0.001800 YES RMS Displacement 0.000008 0.001200 YES Predicted change in Energy=-3.943362D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0926 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5296 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0922 -DE/DX = 0.0 ! ! R4 R(2,6) 1.093 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0926 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0922 -DE/DX = 0.0 ! ! R7 R(3,8) 1.093 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.344 -DE/DX = 0.0 ! ! A2 A(1,2,5) 108.0494 -DE/DX = -0.0004 ! ! A3 A(1,2,6) 106.944 -DE/DX = 0.0004 ! ! A4 A(3,2,5) 111.6323 -DE/DX = -0.0002 ! ! A5 A(3,2,6) 111.1672 -DE/DX = 0.0002 ! ! A6 A(5,2,6) 107.4872 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.3438 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.6319 -DE/DX = -0.0002 ! ! A9 A(2,3,8) 111.1674 -DE/DX = 0.0002 ! ! A10 A(4,3,7) 108.0494 -DE/DX = -0.0004 ! ! A11 A(4,3,8) 106.9442 -DE/DX = 0.0004 ! ! A12 A(7,3,8) 107.4874 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 49.4998 -DE/DX = 0.0013 ! ! D2 D(1,2,3,7) 170.3518 -DE/DX = 0.0006 ! ! D3 D(1,2,3,8) -69.6341 -DE/DX = 0.0006 ! ! D4 D(5,2,3,4) 170.3522 -DE/DX = 0.0006 ! ! D5 D(5,2,3,7) -68.7959 -DE/DX = -0.0001 ! ! D6 D(5,2,3,8) 51.2182 -DE/DX = -0.0001 ! ! D7 D(6,2,3,4) -69.6339 -DE/DX = 0.0006 ! ! D8 D(6,2,3,7) 51.2181 -DE/DX = -0.0001 ! ! D9 D(6,2,3,8) 171.2322 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00071342 RMS(Int)= 0.00126628 Iteration 2 RMS(Cart)= 0.00000149 RMS(Int)= 0.00126628 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126628 Iteration 1 RMS(Cart)= 0.00042036 RMS(Int)= 0.00074583 Iteration 2 RMS(Cart)= 0.00024771 RMS(Int)= 0.00083121 Iteration 3 RMS(Cart)= 0.00014596 RMS(Int)= 0.00094673 Iteration 4 RMS(Cart)= 0.00008600 RMS(Int)= 0.00103008 Iteration 5 RMS(Cart)= 0.00005067 RMS(Int)= 0.00108320 Iteration 6 RMS(Cart)= 0.00002985 RMS(Int)= 0.00111567 Iteration 7 RMS(Cart)= 0.00001759 RMS(Int)= 0.00113517 Iteration 8 RMS(Cart)= 0.00001036 RMS(Int)= 0.00114678 Iteration 9 RMS(Cart)= 0.00000610 RMS(Int)= 0.00115366 Iteration 10 RMS(Cart)= 0.00000360 RMS(Int)= 0.00115773 Iteration 11 RMS(Cart)= 0.00000212 RMS(Int)= 0.00116013 Iteration 12 RMS(Cart)= 0.00000125 RMS(Int)= 0.00116155 Iteration 13 RMS(Cart)= 0.00000074 RMS(Int)= 0.00116239 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.020180 -0.433636 0.091829 2 6 0 0.005506 -0.002350 1.095340 3 6 0 1.425829 0.002349 1.663092 4 1 0 2.136178 0.433637 0.953799 5 1 0 -0.676336 -0.577866 1.725304 6 1 0 -0.394419 1.012094 1.019778 7 1 0 1.485537 0.577868 2.589478 8 1 0 1.767646 -1.012094 1.884031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092567 0.000000 3 C 2.179425 1.529602 0.000000 4 H 2.478919 2.179423 1.092567 0.000000 5 H 1.766235 1.092237 2.181655 3.086842 0.000000 6 H 1.758203 1.093045 2.178702 2.596707 1.762163 7 H 3.086840 2.181650 1.092236 1.766234 2.599271 8 H 2.596714 2.178704 1.093045 1.758205 2.487326 6 7 8 6 H 0.000000 7 H 2.487317 0.000000 8 H 3.085254 1.762164 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7394214 19.9472021 19.9270229 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1953193551 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000245 0.001012 -0.000612 Rot= 1.000000 -0.000085 -0.000000 0.000211 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8581089555 A.U. after 6 cycles NFock= 6 Conv=0.27D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000212960 -0.001151455 0.000487788 2 6 0.000190812 0.001553017 -0.000469548 3 6 0.000185492 -0.001553012 -0.000471755 4 1 -0.000182010 0.001151369 0.000500021 5 1 -0.000093695 0.000089908 0.000113435 6 1 0.000129164 -0.000053519 -0.000126148 7 1 -0.000010196 -0.000089836 0.000146650 8 1 -0.000006607 0.000053528 -0.000180443 ------------------------------------------------------------------- Cartesian Forces: Max 0.001553017 RMS 0.000601589 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000959950 RMS 0.000290534 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 101 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01388 0.05330 0.05361 0.05393 0.15984 Eigenvalues --- 0.16000 0.16000 0.16000 0.16057 0.16734 Eigenvalues --- 0.28271 0.34628 0.34636 0.34636 0.34636 Eigenvalues --- 0.34641 0.356011000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.33214886D-06 EMin= 1.38771779D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00271639 RMS(Int)= 0.00000589 Iteration 2 RMS(Cart)= 0.00000580 RMS(Int)= 0.00000132 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000132 Iteration 1 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000076 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06465 0.00001 0.00000 0.00002 0.00002 2.06467 R2 2.89053 -0.00002 0.00000 -0.00015 -0.00015 2.89038 R3 2.06403 0.00008 0.00000 0.00004 0.00004 2.06407 R4 2.06556 -0.00009 0.00000 -0.00002 -0.00002 2.06553 R5 2.06465 0.00001 0.00000 0.00002 0.00002 2.06467 R6 2.06403 0.00008 0.00000 0.00004 0.00004 2.06407 R7 2.06556 -0.00009 0.00000 -0.00002 -0.00002 2.06553 A1 1.94332 0.00003 0.00000 -0.00002 -0.00002 1.94330 A2 1.88292 -0.00031 0.00000 0.00252 0.00252 1.88544 A3 1.86948 0.00031 0.00000 -0.00248 -0.00248 1.86700 A4 1.94679 -0.00012 0.00000 0.00133 0.00133 1.94812 A5 1.94180 0.00008 0.00000 -0.00144 -0.00144 1.94036 A6 1.87600 0.00002 0.00000 0.00006 0.00006 1.87606 A7 1.94331 0.00003 0.00000 -0.00002 -0.00002 1.94329 A8 1.94679 -0.00012 0.00000 0.00133 0.00133 1.94811 A9 1.94180 0.00008 0.00000 -0.00144 -0.00144 1.94036 A10 1.88292 -0.00031 0.00000 0.00252 0.00252 1.88544 A11 1.86948 0.00031 0.00000 -0.00248 -0.00248 1.86700 A12 1.87601 0.00002 0.00000 0.00006 0.00006 1.87606 D1 0.87266 0.00096 0.00000 0.00000 0.00000 0.87266 D2 2.97715 0.00050 0.00000 0.00412 0.00412 2.98126 D3 -1.21139 0.00049 0.00000 0.00411 0.00411 -1.20728 D4 2.97715 0.00050 0.00000 0.00412 0.00412 2.98127 D5 -1.20154 0.00003 0.00000 0.00823 0.00823 -1.19331 D6 0.89310 0.00003 0.00000 0.00822 0.00822 0.90133 D7 -1.21138 0.00049 0.00000 0.00411 0.00411 -1.20728 D8 0.89310 0.00003 0.00000 0.00822 0.00822 0.90132 D9 2.98775 0.00002 0.00000 0.00821 0.00821 2.99596 Item Value Threshold Converged? Maximum Force 0.000124 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.006459 0.001800 NO RMS Displacement 0.002717 0.001200 NO Predicted change in Energy=-2.672406D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.019828 -0.435074 0.092549 2 6 0 0.005341 -0.003293 1.095869 3 6 0 1.425584 0.003291 1.663589 4 1 0 2.135427 0.435075 0.954078 5 1 0 -0.677832 -0.575564 1.727384 6 1 0 -0.392849 1.011534 1.016554 7 1 0 1.485188 0.575567 2.592017 8 1 0 1.768731 -1.011534 1.880613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092575 0.000000 3 C 2.179346 1.529523 0.000000 4 H 2.478814 2.179344 1.092575 0.000000 5 H 1.767878 1.092260 2.182545 3.087689 0.000000 6 H 1.756589 1.093032 2.177592 2.593914 1.762208 7 H 3.087687 2.182541 1.092259 1.767878 2.598336 8 H 2.593920 2.177594 1.093032 1.756591 2.489823 6 7 8 6 H 0.000000 7 H 2.489814 0.000000 8 H 3.084125 1.762209 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7362188 19.9532492 19.9248864 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1963110658 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000215 -0.000879 0.000538 Rot= 1.000000 0.000073 0.000000 -0.000184 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8581116244 A.U. after 6 cycles NFock= 6 Conv=0.31D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000236056 -0.001389029 0.000603951 2 6 0.000233182 0.002110931 -0.000605659 3 6 0.000248592 -0.002110924 -0.000599581 4 1 -0.000245334 0.001388952 0.000600096 5 1 -0.000000508 0.000000648 -0.000000211 6 1 -0.000000689 -0.000000449 0.000000499 7 1 0.000000643 -0.000000581 0.000000088 8 1 0.000000171 0.000000453 0.000000817 ------------------------------------------------------------------- Cartesian Forces: Max 0.002110931 RMS 0.000776045 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001211162 RMS 0.000357093 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 101 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.67D-06 DEPred=-2.67D-06 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 1.93D-02 DXNew= 5.0454D-01 5.7751D-02 Trust test= 9.99D-01 RLast= 1.93D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01390 0.05316 0.05361 0.05408 0.15981 Eigenvalues --- 0.16000 0.16000 0.16000 0.16058 0.16734 Eigenvalues --- 0.28272 0.34628 0.34636 0.34636 0.34636 Eigenvalues --- 0.34641 0.355991000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.39004652D-02 Quartic linear search produced a step of 0.00023. Iteration 1 RMS(Cart)= 0.00000726 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06467 -0.00000 0.00000 -0.00000 -0.00000 2.06467 R2 2.89038 0.00000 -0.00000 0.00000 0.00000 2.89038 R3 2.06407 -0.00000 0.00000 -0.00000 -0.00000 2.06407 R4 2.06553 -0.00000 -0.00000 -0.00000 -0.00000 2.06553 R5 2.06467 -0.00000 0.00000 -0.00000 -0.00000 2.06467 R6 2.06407 -0.00000 0.00000 -0.00000 -0.00000 2.06407 R7 2.06553 -0.00000 -0.00000 -0.00000 -0.00000 2.06553 A1 1.94330 -0.00000 -0.00000 0.00001 0.00001 1.94331 A2 1.88544 -0.00040 0.00000 -0.00000 -0.00000 1.88544 A3 1.86700 0.00041 -0.00000 -0.00000 -0.00000 1.86700 A4 1.94812 -0.00022 0.00000 0.00000 0.00000 1.94812 A5 1.94036 0.00022 -0.00000 0.00000 0.00000 1.94036 A6 1.87606 0.00000 0.00000 -0.00001 -0.00001 1.87605 A7 1.94329 -0.00000 -0.00000 0.00001 0.00001 1.94330 A8 1.94811 -0.00022 0.00000 0.00000 0.00000 1.94811 A9 1.94036 0.00022 -0.00000 0.00000 0.00000 1.94036 A10 1.88544 -0.00040 0.00000 -0.00000 -0.00000 1.88544 A11 1.86700 0.00041 -0.00000 -0.00000 -0.00000 1.86700 A12 1.87606 0.00000 0.00000 -0.00001 -0.00001 1.87605 D1 0.87266 0.00121 0.00000 0.00000 0.00000 0.87266 D2 2.98126 0.00055 0.00000 0.00001 0.00001 2.98127 D3 -1.20728 0.00055 0.00000 -0.00001 -0.00000 -1.20729 D4 2.98127 0.00055 0.00000 0.00001 0.00001 2.98128 D5 -1.19331 -0.00012 0.00000 0.00001 0.00001 -1.19330 D6 0.90133 -0.00011 0.00000 -0.00000 0.00000 0.90133 D7 -1.20728 0.00055 0.00000 -0.00001 -0.00000 -1.20728 D8 0.90132 -0.00011 0.00000 -0.00000 0.00000 0.90132 D9 2.99596 -0.00011 0.00000 -0.00001 -0.00001 2.99595 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000022 0.001800 YES RMS Displacement 0.000007 0.001200 YES Predicted change in Energy=-3.773290D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0926 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5295 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0923 -DE/DX = 0.0 ! ! R4 R(2,6) 1.093 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0926 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0923 -DE/DX = 0.0 ! ! R7 R(3,8) 1.093 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.3426 -DE/DX = 0.0 ! ! A2 A(1,2,5) 108.0276 -DE/DX = -0.0004 ! ! A3 A(1,2,6) 106.9712 -DE/DX = 0.0004 ! ! A4 A(3,2,5) 111.619 -DE/DX = -0.0002 ! ! A5 A(3,2,6) 111.1744 -DE/DX = 0.0002 ! ! A6 A(5,2,6) 107.4903 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.3425 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.6186 -DE/DX = -0.0002 ! ! A9 A(2,3,8) 111.1746 -DE/DX = 0.0002 ! ! A10 A(4,3,7) 108.0276 -DE/DX = -0.0004 ! ! A11 A(4,3,8) 106.9714 -DE/DX = 0.0004 ! ! A12 A(7,3,8) 107.4905 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 49.9998 -DE/DX = 0.0012 ! ! D2 D(1,2,3,7) 170.8139 -DE/DX = 0.0005 ! ! D3 D(1,2,3,8) -69.1723 -DE/DX = 0.0005 ! ! D4 D(5,2,3,4) 170.8142 -DE/DX = 0.0005 ! ! D5 D(5,2,3,7) -68.3718 -DE/DX = -0.0001 ! ! D6 D(5,2,3,8) 51.6421 -DE/DX = -0.0001 ! ! D7 D(6,2,3,4) -69.172 -DE/DX = 0.0005 ! ! D8 D(6,2,3,7) 51.642 -DE/DX = -0.0001 ! ! D9 D(6,2,3,8) 171.6559 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00071406 RMS(Int)= 0.00126629 Iteration 2 RMS(Cart)= 0.00000148 RMS(Int)= 0.00126629 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126629 Iteration 1 RMS(Cart)= 0.00042075 RMS(Int)= 0.00074586 Iteration 2 RMS(Cart)= 0.00024795 RMS(Int)= 0.00083124 Iteration 3 RMS(Cart)= 0.00014610 RMS(Int)= 0.00094676 Iteration 4 RMS(Cart)= 0.00008608 RMS(Int)= 0.00103011 Iteration 5 RMS(Cart)= 0.00005072 RMS(Int)= 0.00108324 Iteration 6 RMS(Cart)= 0.00002988 RMS(Int)= 0.00111571 Iteration 7 RMS(Cart)= 0.00001761 RMS(Int)= 0.00113522 Iteration 8 RMS(Cart)= 0.00001037 RMS(Int)= 0.00114683 Iteration 9 RMS(Cart)= 0.00000611 RMS(Int)= 0.00115371 Iteration 10 RMS(Cart)= 0.00000360 RMS(Int)= 0.00115778 Iteration 11 RMS(Cart)= 0.00000212 RMS(Int)= 0.00116019 Iteration 12 RMS(Cart)= 0.00000125 RMS(Int)= 0.00116160 Iteration 13 RMS(Cart)= 0.00000074 RMS(Int)= 0.00116244 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.020852 -0.437450 0.093486 2 6 0 0.005571 -0.002210 1.095279 3 6 0 1.425824 0.002208 1.663003 4 1 0 2.135523 0.437451 0.955463 5 1 0 -0.676988 -0.574609 1.727341 6 1 0 -0.392899 1.012529 1.016249 7 1 0 1.484606 0.574612 2.591404 8 1 0 1.768977 -1.012529 1.880426 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092576 0.000000 3 C 2.179347 1.529525 0.000000 4 H 2.481614 2.179345 1.092575 0.000000 5 H 1.766015 1.092260 2.181439 3.087115 0.000000 6 H 1.758508 1.093032 2.178713 2.593709 1.762205 7 H 3.087113 2.181434 1.092259 1.766015 2.596112 8 H 2.593715 2.178715 1.093032 1.758509 2.489569 6 7 8 6 H 0.000000 7 H 2.489560 0.000000 8 H 3.085672 1.762207 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7356690 19.9485000 19.9295051 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1962287469 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000247 0.001010 -0.000617 Rot= 1.000000 -0.000084 -0.000000 0.000211 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8581340830 A.U. after 6 cycles NFock= 6 Conv=0.27D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000204321 -0.001084981 0.000464225 2 6 0.000181725 0.001452074 -0.000446142 3 6 0.000175942 -0.001452070 -0.000448535 4 1 -0.000172028 0.001084898 0.000476999 5 1 -0.000093563 0.000090437 0.000113166 6 1 0.000129014 -0.000054153 -0.000125910 7 1 -0.000010107 -0.000090367 0.000146366 8 1 -0.000006661 0.000054162 -0.000180169 ------------------------------------------------------------------- Cartesian Forces: Max 0.001452074 RMS 0.000565689 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000903982 RMS 0.000274490 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 102 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01390 0.05332 0.05361 0.05392 0.15984 Eigenvalues --- 0.16000 0.16000 0.16000 0.16058 0.16734 Eigenvalues --- 0.28272 0.34628 0.34636 0.34636 0.34636 Eigenvalues --- 0.34641 0.355991000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.32154110D-06 EMin= 1.38978510D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00271215 RMS(Int)= 0.00000588 Iteration 2 RMS(Cart)= 0.00000579 RMS(Int)= 0.00000131 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000131 Iteration 1 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000076 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06467 0.00001 0.00000 0.00002 0.00002 2.06468 R2 2.89038 -0.00002 0.00000 -0.00014 -0.00014 2.89024 R3 2.06407 0.00008 0.00000 0.00004 0.00004 2.06412 R4 2.06553 -0.00009 0.00000 -0.00002 -0.00002 2.06551 R5 2.06467 0.00001 0.00000 0.00002 0.00002 2.06468 R6 2.06407 0.00008 0.00000 0.00004 0.00004 2.06411 R7 2.06553 -0.00009 0.00000 -0.00002 -0.00002 2.06551 A1 1.94329 0.00003 0.00000 -0.00002 -0.00002 1.94327 A2 1.88254 -0.00030 0.00000 0.00252 0.00251 1.88505 A3 1.86995 0.00029 0.00000 -0.00247 -0.00248 1.86748 A4 1.94656 -0.00011 0.00000 0.00133 0.00132 1.94789 A5 1.94192 0.00007 0.00000 -0.00144 -0.00144 1.94049 A6 1.87606 0.00002 0.00000 0.00005 0.00005 1.87611 A7 1.94329 0.00003 0.00000 -0.00002 -0.00002 1.94327 A8 1.94656 -0.00011 0.00000 0.00133 0.00133 1.94788 A9 1.94193 0.00007 0.00000 -0.00144 -0.00144 1.94049 A10 1.88254 -0.00030 0.00000 0.00252 0.00251 1.88505 A11 1.86996 0.00029 0.00000 -0.00247 -0.00248 1.86748 A12 1.87606 0.00002 0.00000 0.00005 0.00005 1.87611 D1 0.88139 0.00090 0.00000 0.00000 0.00000 0.88139 D2 2.98521 0.00047 0.00000 0.00411 0.00411 2.98932 D3 -1.20333 0.00047 0.00000 0.00410 0.00410 -1.19923 D4 2.98522 0.00047 0.00000 0.00411 0.00411 2.98933 D5 -1.19414 0.00004 0.00000 0.00822 0.00822 -1.18592 D6 0.90050 0.00003 0.00000 0.00821 0.00821 0.90871 D7 -1.20332 0.00047 0.00000 0.00410 0.00410 -1.19923 D8 0.90050 0.00003 0.00000 0.00821 0.00821 0.90871 D9 2.99515 0.00003 0.00000 0.00820 0.00819 3.00334 Item Value Threshold Converged? Maximum Force 0.000124 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.006444 0.001800 NO RMS Displacement 0.002713 0.001200 NO Predicted change in Energy=-2.666814D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.020504 -0.438883 0.094209 2 6 0 0.005404 -0.003149 1.095810 3 6 0 1.425579 0.003147 1.663503 4 1 0 2.134772 0.438884 0.955747 5 1 0 -0.678486 -0.572302 1.729405 6 1 0 -0.391333 1.011956 1.013032 7 1 0 1.484269 0.572304 2.593931 8 1 0 1.770061 -1.011956 1.877016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092584 0.000000 3 C 2.179273 1.529449 0.000000 4 H 2.481518 2.179270 1.092584 0.000000 5 H 1.767655 1.092283 2.182332 3.087954 0.000000 6 H 1.756896 1.093019 2.177609 2.590927 1.762249 7 H 3.087952 2.182328 1.092282 1.767655 2.595195 8 H 2.590933 2.177611 1.093019 1.756897 2.492080 6 7 8 6 H 0.000000 7 H 2.492071 0.000000 8 H 3.084528 1.762250 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7326024 19.9544780 19.9272634 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1971759136 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000216 -0.000876 0.000541 Rot= 1.000000 0.000073 0.000000 -0.000183 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8581367464 A.U. after 6 cycles NFock= 6 Conv=0.31D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000227437 -0.001321551 0.000581066 2 6 0.000224769 0.002008377 -0.000582663 3 6 0.000238834 -0.002008371 -0.000577122 4 1 -0.000235804 0.001321478 0.000577577 5 1 -0.000000490 0.000000636 -0.000000207 6 1 -0.000000663 -0.000000441 0.000000484 7 1 0.000000625 -0.000000573 0.000000081 8 1 0.000000164 0.000000445 0.000000784 ------------------------------------------------------------------- Cartesian Forces: Max 0.002008377 RMS 0.000739330 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001154675 RMS 0.000340444 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 102 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.66D-06 DEPred=-2.67D-06 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 1.92D-02 DXNew= 5.0454D-01 5.7646D-02 Trust test= 9.99D-01 RLast= 1.92D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01392 0.05318 0.05362 0.05406 0.15982 Eigenvalues --- 0.16000 0.16000 0.16000 0.16059 0.16734 Eigenvalues --- 0.28273 0.34628 0.34636 0.34636 0.34636 Eigenvalues --- 0.34641 0.355981000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.39202364D-02 Quartic linear search produced a step of 0.00025. Iteration 1 RMS(Cart)= 0.00000699 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06468 -0.00000 0.00000 -0.00000 -0.00000 2.06468 R2 2.89024 0.00000 -0.00000 0.00000 0.00000 2.89024 R3 2.06412 -0.00000 0.00000 -0.00000 -0.00000 2.06411 R4 2.06551 -0.00000 -0.00000 -0.00000 -0.00000 2.06551 R5 2.06468 -0.00000 0.00000 -0.00000 -0.00000 2.06468 R6 2.06411 -0.00000 0.00000 -0.00000 -0.00000 2.06411 R7 2.06551 -0.00000 -0.00000 -0.00000 -0.00000 2.06551 A1 1.94327 -0.00000 -0.00000 0.00001 0.00001 1.94329 A2 1.88505 -0.00038 0.00000 -0.00000 -0.00000 1.88505 A3 1.86748 0.00039 -0.00000 -0.00000 -0.00000 1.86748 A4 1.94789 -0.00021 0.00000 0.00000 0.00000 1.94789 A5 1.94049 0.00021 -0.00000 0.00000 0.00000 1.94049 A6 1.87611 0.00000 0.00000 -0.00001 -0.00001 1.87610 A7 1.94327 -0.00000 -0.00000 0.00001 0.00001 1.94328 A8 1.94788 -0.00021 0.00000 0.00000 0.00000 1.94788 A9 1.94049 0.00021 -0.00000 0.00000 0.00000 1.94049 A10 1.88505 -0.00038 0.00000 -0.00000 -0.00000 1.88505 A11 1.86748 0.00039 -0.00000 -0.00000 -0.00000 1.86748 A12 1.87611 0.00000 0.00000 -0.00001 -0.00001 1.87610 D1 0.88139 0.00115 0.00000 0.00000 0.00000 0.88139 D2 2.98932 0.00052 0.00000 0.00001 0.00001 2.98933 D3 -1.19923 0.00052 0.00000 -0.00001 -0.00000 -1.19923 D4 2.98933 0.00052 0.00000 0.00001 0.00001 2.98933 D5 -1.18592 -0.00011 0.00000 0.00001 0.00001 -1.18591 D6 0.90871 -0.00011 0.00000 -0.00000 0.00000 0.90871 D7 -1.19923 0.00052 0.00000 -0.00001 -0.00000 -1.19923 D8 0.90871 -0.00011 0.00000 -0.00000 0.00000 0.90871 D9 3.00334 -0.00011 0.00000 -0.00001 -0.00001 3.00333 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000021 0.001800 YES RMS Displacement 0.000007 0.001200 YES Predicted change in Energy=-3.600795D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0926 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5294 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0923 -DE/DX = 0.0 ! ! R4 R(2,6) 1.093 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0926 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0923 -DE/DX = 0.0 ! ! R7 R(3,8) 1.093 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.3415 -DE/DX = 0.0 ! ! A2 A(1,2,5) 108.0055 -DE/DX = -0.0004 ! ! A3 A(1,2,6) 106.9986 -DE/DX = 0.0004 ! ! A4 A(3,2,5) 111.6057 -DE/DX = -0.0002 ! ! A5 A(3,2,6) 111.1818 -DE/DX = 0.0002 ! ! A6 A(5,2,6) 107.4932 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.3413 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.6053 -DE/DX = -0.0002 ! ! A9 A(2,3,8) 111.1819 -DE/DX = 0.0002 ! ! A10 A(4,3,7) 108.0055 -DE/DX = -0.0004 ! ! A11 A(4,3,8) 106.9988 -DE/DX = 0.0004 ! ! A12 A(7,3,8) 107.4934 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 50.4998 -DE/DX = 0.0012 ! ! D2 D(1,2,3,7) 171.2755 -DE/DX = 0.0005 ! ! D3 D(1,2,3,8) -68.7109 -DE/DX = 0.0005 ! ! D4 D(5,2,3,4) 171.2759 -DE/DX = 0.0005 ! ! D5 D(5,2,3,7) -67.9484 -DE/DX = -0.0001 ! ! D6 D(5,2,3,8) 52.0652 -DE/DX = -0.0001 ! ! D7 D(6,2,3,4) -68.7106 -DE/DX = 0.0005 ! ! D8 D(6,2,3,7) 52.0651 -DE/DX = -0.0001 ! ! D9 D(6,2,3,8) 172.0787 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00071471 RMS(Int)= 0.00126631 Iteration 2 RMS(Cart)= 0.00000148 RMS(Int)= 0.00126631 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126631 Iteration 1 RMS(Cart)= 0.00042114 RMS(Int)= 0.00074588 Iteration 2 RMS(Cart)= 0.00024818 RMS(Int)= 0.00083126 Iteration 3 RMS(Cart)= 0.00014624 RMS(Int)= 0.00094679 Iteration 4 RMS(Cart)= 0.00008617 RMS(Int)= 0.00103015 Iteration 5 RMS(Cart)= 0.00005077 RMS(Int)= 0.00108327 Iteration 6 RMS(Cart)= 0.00002991 RMS(Int)= 0.00111575 Iteration 7 RMS(Cart)= 0.00001762 RMS(Int)= 0.00113526 Iteration 8 RMS(Cart)= 0.00001038 RMS(Int)= 0.00114688 Iteration 9 RMS(Cart)= 0.00000612 RMS(Int)= 0.00115376 Iteration 10 RMS(Cart)= 0.00000360 RMS(Int)= 0.00115783 Iteration 11 RMS(Cart)= 0.00000212 RMS(Int)= 0.00116023 Iteration 12 RMS(Cart)= 0.00000125 RMS(Int)= 0.00116165 Iteration 13 RMS(Cart)= 0.00000074 RMS(Int)= 0.00116249 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.021537 -0.441253 0.095156 2 6 0 0.005636 -0.002068 1.095215 3 6 0 1.425821 0.002066 1.662911 4 1 0 2.134868 0.441255 0.957145 5 1 0 -0.677634 -0.571349 1.729362 6 1 0 -0.391384 1.012949 1.012723 7 1 0 1.483681 0.571351 2.593313 8 1 0 1.770310 -1.012949 1.876827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092584 0.000000 3 C 2.179274 1.529451 0.000000 4 H 2.484336 2.179272 1.092584 0.000000 5 H 1.765791 1.092283 2.181226 3.087370 0.000000 6 H 1.758812 1.093019 2.178730 2.590728 1.762246 7 H 3.087367 2.181221 1.092282 1.765790 2.592964 8 H 2.590734 2.178732 1.093019 1.758814 2.491824 6 7 8 6 H 0.000000 7 H 2.491816 0.000000 8 H 3.086076 1.762248 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7320913 19.9496935 19.9319167 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1970960698 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000249 0.001008 -0.000623 Rot= 1.000000 -0.000084 -0.000000 0.000211 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8581580047 A.U. after 6 cycles NFock= 6 Conv=0.27D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000195318 -0.001018004 0.000439814 2 6 0.000172259 0.001350368 -0.000421892 3 6 0.000166084 -0.001350365 -0.000424443 4 1 -0.000161726 0.001017927 0.000453112 5 1 -0.000093431 0.000090966 0.000112895 6 1 0.000128861 -0.000054784 -0.000125673 7 1 -0.000010017 -0.000090900 0.000146082 8 1 -0.000006711 0.000054792 -0.000179895 ------------------------------------------------------------------- Cartesian Forces: Max 0.001350368 RMS 0.000529473 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000847366 RMS 0.000258317 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 103 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01392 0.05335 0.05362 0.05390 0.15985 Eigenvalues --- 0.16000 0.16000 0.16000 0.16059 0.16733 Eigenvalues --- 0.28273 0.34628 0.34636 0.34636 0.34636 Eigenvalues --- 0.34641 0.355981000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.31152047D-06 EMin= 1.39175830D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00270815 RMS(Int)= 0.00000586 Iteration 2 RMS(Cart)= 0.00000577 RMS(Int)= 0.00000131 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000131 Iteration 1 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000076 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06468 0.00001 0.00000 0.00001 0.00001 2.06470 R2 2.89024 -0.00001 0.00000 -0.00014 -0.00014 2.89011 R3 2.06411 0.00008 0.00000 0.00004 0.00004 2.06416 R4 2.06551 -0.00009 0.00000 -0.00003 -0.00003 2.06548 R5 2.06468 0.00001 0.00000 0.00001 0.00001 2.06470 R6 2.06411 0.00008 0.00000 0.00004 0.00004 2.06416 R7 2.06551 -0.00009 0.00000 -0.00003 -0.00003 2.06548 A1 1.94327 0.00003 0.00000 -0.00001 -0.00002 1.94326 A2 1.88215 -0.00028 0.00000 0.00251 0.00251 1.88466 A3 1.87043 0.00027 0.00000 -0.00247 -0.00247 1.86796 A4 1.94633 -0.00010 0.00000 0.00133 0.00132 1.94765 A5 1.94205 0.00006 0.00000 -0.00143 -0.00143 1.94062 A6 1.87611 0.00002 0.00000 0.00005 0.00005 1.87616 A7 1.94327 0.00003 0.00000 -0.00001 -0.00002 1.94325 A8 1.94632 -0.00010 0.00000 0.00133 0.00132 1.94765 A9 1.94206 0.00006 0.00000 -0.00143 -0.00143 1.94062 A10 1.88215 -0.00028 0.00000 0.00251 0.00251 1.88466 A11 1.87043 0.00027 0.00000 -0.00247 -0.00247 1.86796 A12 1.87611 0.00002 0.00000 0.00005 0.00005 1.87616 D1 0.89011 0.00085 0.00000 0.00000 0.00000 0.89011 D2 2.99327 0.00045 0.00000 0.00410 0.00410 2.99737 D3 -1.19528 0.00044 0.00000 0.00409 0.00409 -1.19118 D4 2.99328 0.00045 0.00000 0.00410 0.00410 2.99738 D5 -1.18675 0.00004 0.00000 0.00820 0.00820 -1.17855 D6 0.90789 0.00004 0.00000 0.00819 0.00819 0.91608 D7 -1.19527 0.00044 0.00000 0.00409 0.00409 -1.19118 D8 0.90789 0.00004 0.00000 0.00819 0.00819 0.91608 D9 3.00253 0.00003 0.00000 0.00818 0.00818 3.01070 Item Value Threshold Converged? Maximum Force 0.000124 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.006431 0.001800 NO RMS Displacement 0.002709 0.001200 NO Predicted change in Energy=-2.661513D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.021191 -0.442681 0.095882 2 6 0 0.005465 -0.003004 1.095748 3 6 0 1.425577 0.003002 1.663415 4 1 0 2.134117 0.442682 0.957433 5 1 0 -0.679133 -0.569035 1.731409 6 1 0 -0.389823 1.012364 1.009511 7 1 0 1.483356 0.569037 2.595830 8 1 0 1.771393 -1.012364 1.873424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092592 0.000000 3 C 2.179205 1.529379 0.000000 4 H 2.484249 2.179203 1.092592 0.000000 5 H 1.767428 1.092306 2.182122 3.088201 0.000000 6 H 1.757203 1.093005 2.177631 2.587957 1.762288 7 H 3.088199 2.182118 1.092305 1.767427 2.592063 8 H 2.587963 2.177633 1.093005 1.757204 2.494351 6 7 8 6 H 0.000000 7 H 2.494342 0.000000 8 H 3.084918 1.762289 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7291620 19.9556017 19.9295690 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1979983262 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000217 -0.000873 0.000544 Rot= 1.000000 0.000073 0.000000 -0.000182 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8581606630 A.U. after 6 cycles NFock= 6 Conv=0.31D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000218457 -0.001253602 0.000557340 2 6 0.000215987 0.001905113 -0.000558829 3 6 0.000228768 -0.001905108 -0.000553801 4 1 -0.000225954 0.001253536 0.000554200 5 1 -0.000000471 0.000000623 -0.000000203 6 1 -0.000000637 -0.000000434 0.000000469 7 1 0.000000607 -0.000000565 0.000000074 8 1 0.000000157 0.000000437 0.000000750 ------------------------------------------------------------------- Cartesian Forces: Max 0.001905113 RMS 0.000702267 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001097569 RMS 0.000323611 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 103 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.66D-06 DEPred=-2.66D-06 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 1.92D-02 DXNew= 5.0454D-01 5.7546D-02 Trust test= 9.99D-01 RLast= 1.92D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01394 0.05321 0.05362 0.05405 0.15982 Eigenvalues --- 0.16000 0.16000 0.16000 0.16060 0.16734 Eigenvalues --- 0.28273 0.34628 0.34636 0.34636 0.34636 Eigenvalues --- 0.34641 0.355961000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.39390630D-02 Quartic linear search produced a step of 0.00026. Iteration 1 RMS(Cart)= 0.00000671 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06470 -0.00000 0.00000 -0.00000 -0.00000 2.06470 R2 2.89011 0.00000 -0.00000 0.00000 0.00000 2.89011 R3 2.06416 -0.00000 0.00000 -0.00000 -0.00000 2.06416 R4 2.06548 -0.00000 -0.00000 -0.00000 -0.00000 2.06548 R5 2.06470 -0.00000 0.00000 -0.00000 -0.00000 2.06470 R6 2.06416 -0.00000 0.00000 -0.00000 -0.00000 2.06416 R7 2.06548 -0.00000 -0.00000 -0.00000 -0.00000 2.06548 A1 1.94326 -0.00000 -0.00000 0.00001 0.00001 1.94327 A2 1.88466 -0.00036 0.00000 -0.00000 -0.00000 1.88465 A3 1.86796 0.00037 -0.00000 -0.00000 -0.00000 1.86796 A4 1.94765 -0.00020 0.00000 0.00000 0.00000 1.94766 A5 1.94062 0.00020 -0.00000 0.00000 0.00000 1.94062 A6 1.87616 0.00000 0.00000 -0.00001 -0.00001 1.87615 A7 1.94325 -0.00000 -0.00000 0.00001 0.00001 1.94327 A8 1.94765 -0.00020 0.00000 0.00000 0.00000 1.94765 A9 1.94062 0.00020 -0.00000 0.00000 0.00000 1.94062 A10 1.88466 -0.00036 0.00000 -0.00000 -0.00000 1.88466 A11 1.86796 0.00037 -0.00000 -0.00000 -0.00000 1.86796 A12 1.87616 0.00000 0.00000 -0.00001 -0.00001 1.87615 D1 0.89011 0.00110 0.00000 0.00000 0.00000 0.89012 D2 2.99737 0.00050 0.00000 0.00001 0.00001 2.99738 D3 -1.19118 0.00050 0.00000 -0.00001 -0.00000 -1.19119 D4 2.99738 0.00050 0.00000 0.00001 0.00001 2.99739 D5 -1.17855 -0.00011 0.00000 0.00001 0.00001 -1.17854 D6 0.91608 -0.00010 0.00000 -0.00000 0.00000 0.91608 D7 -1.19118 0.00050 0.00000 -0.00001 -0.00000 -1.19119 D8 0.91608 -0.00010 0.00000 -0.00000 0.00000 0.91608 D9 3.01070 -0.00010 0.00000 -0.00001 -0.00001 3.01069 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000020 0.001800 YES RMS Displacement 0.000007 0.001200 YES Predicted change in Energy=-3.425982D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0926 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5294 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0923 -DE/DX = 0.0 ! ! R4 R(2,6) 1.093 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0926 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0923 -DE/DX = 0.0 ! ! R7 R(3,8) 1.093 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.3405 -DE/DX = 0.0 ! ! A2 A(1,2,5) 107.9829 -DE/DX = -0.0004 ! ! A3 A(1,2,6) 107.0261 -DE/DX = 0.0004 ! ! A4 A(3,2,5) 111.5923 -DE/DX = -0.0002 ! ! A5 A(3,2,6) 111.1893 -DE/DX = 0.0002 ! ! A6 A(5,2,6) 107.496 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.3403 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.592 -DE/DX = -0.0002 ! ! A9 A(2,3,8) 111.1895 -DE/DX = 0.0002 ! ! A10 A(4,3,7) 107.9829 -DE/DX = -0.0004 ! ! A11 A(4,3,8) 107.0262 -DE/DX = 0.0004 ! ! A12 A(7,3,8) 107.4962 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 50.9998 -DE/DX = 0.0011 ! ! D2 D(1,2,3,7) 171.7368 -DE/DX = 0.0005 ! ! D3 D(1,2,3,8) -68.2499 -DE/DX = 0.0005 ! ! D4 D(5,2,3,4) 171.7371 -DE/DX = 0.0005 ! ! D5 D(5,2,3,7) -67.5259 -DE/DX = -0.0001 ! ! D6 D(5,2,3,8) 52.4874 -DE/DX = -0.0001 ! ! D7 D(6,2,3,4) -68.2497 -DE/DX = 0.0005 ! ! D8 D(6,2,3,7) 52.4873 -DE/DX = -0.0001 ! ! D9 D(6,2,3,8) 172.5007 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00071535 RMS(Int)= 0.00126632 Iteration 2 RMS(Cart)= 0.00000148 RMS(Int)= 0.00126632 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126632 Iteration 1 RMS(Cart)= 0.00042153 RMS(Int)= 0.00074590 Iteration 2 RMS(Cart)= 0.00024841 RMS(Int)= 0.00083128 Iteration 3 RMS(Cart)= 0.00014638 RMS(Int)= 0.00094682 Iteration 4 RMS(Cart)= 0.00008625 RMS(Int)= 0.00103018 Iteration 5 RMS(Cart)= 0.00005082 RMS(Int)= 0.00108331 Iteration 6 RMS(Cart)= 0.00002994 RMS(Int)= 0.00111579 Iteration 7 RMS(Cart)= 0.00001764 RMS(Int)= 0.00113530 Iteration 8 RMS(Cart)= 0.00001039 RMS(Int)= 0.00114692 Iteration 9 RMS(Cart)= 0.00000612 RMS(Int)= 0.00115380 Iteration 10 RMS(Cart)= 0.00000361 RMS(Int)= 0.00115788 Iteration 11 RMS(Cart)= 0.00000213 RMS(Int)= 0.00116028 Iteration 12 RMS(Cart)= 0.00000125 RMS(Int)= 0.00116170 Iteration 13 RMS(Cart)= 0.00000074 RMS(Int)= 0.00116253 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.022234 -0.445047 0.096838 2 6 0 0.005700 -0.001925 1.095147 3 6 0 1.425821 0.001924 1.662818 4 1 0 2.134213 0.445048 0.958844 5 1 0 -0.678274 -0.568084 1.731365 6 1 0 -0.389874 1.013355 1.009199 7 1 0 1.482764 0.568087 2.595206 8 1 0 1.771646 -1.013355 1.873233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092592 0.000000 3 C 2.179206 1.529382 0.000000 4 H 2.487084 2.179204 1.092592 0.000000 5 H 1.765561 1.092305 2.181015 3.087606 0.000000 6 H 1.759118 1.093005 2.178752 2.587764 1.762285 7 H 3.087604 2.181011 1.092305 1.765561 2.589825 8 H 2.587770 2.178754 1.093005 1.759120 2.494093 6 7 8 6 H 0.000000 7 H 2.494085 0.000000 8 H 3.086466 1.762286 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7286901 19.9507821 19.9342567 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1979210013 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000251 0.001006 -0.000628 Rot= 1.000000 -0.000084 -0.000000 0.000210 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8581807078 A.U. after 6 cycles NFock= 6 Conv=0.27D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000185954 -0.000950571 0.000414564 2 6 0.000162418 0.001247968 -0.000396808 3 6 0.000155923 -0.001247966 -0.000399488 4 1 -0.000151106 0.000950501 0.000428368 5 1 -0.000093301 0.000091497 0.000112624 6 1 0.000128703 -0.000055411 -0.000125438 7 1 -0.000009926 -0.000091436 0.000145798 8 1 -0.000006756 0.000055418 -0.000179622 ------------------------------------------------------------------- Cartesian Forces: Max 0.001247968 RMS 0.000492976 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000790134 RMS 0.000242039 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 104 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01394 0.05338 0.05363 0.05388 0.15985 Eigenvalues --- 0.16000 0.16000 0.16000 0.16061 0.16733 Eigenvalues --- 0.28273 0.34628 0.34636 0.34636 0.34636 Eigenvalues --- 0.34641 0.355961000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.30208453D-06 EMin= 1.39363706D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00270441 RMS(Int)= 0.00000584 Iteration 2 RMS(Cart)= 0.00000575 RMS(Int)= 0.00000131 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000131 Iteration 1 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000076 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06470 0.00001 0.00000 0.00001 0.00001 2.06471 R2 2.89011 -0.00001 0.00000 -0.00013 -0.00013 2.88998 R3 2.06416 0.00008 0.00000 0.00004 0.00004 2.06420 R4 2.06548 -0.00009 0.00000 -0.00003 -0.00003 2.06545 R5 2.06470 0.00001 0.00000 0.00001 0.00001 2.06471 R6 2.06416 0.00008 0.00000 0.00004 0.00004 2.06420 R7 2.06548 -0.00009 0.00000 -0.00003 -0.00003 2.06545 A1 1.94326 0.00003 0.00000 -0.00001 -0.00001 1.94324 A2 1.88175 -0.00026 0.00000 0.00251 0.00250 1.88426 A3 1.87091 0.00025 0.00000 -0.00247 -0.00247 1.86844 A4 1.94610 -0.00009 0.00000 0.00133 0.00132 1.94742 A5 1.94218 0.00005 0.00000 -0.00143 -0.00143 1.94075 A6 1.87616 0.00002 0.00000 0.00005 0.00005 1.87621 A7 1.94325 0.00003 0.00000 -0.00001 -0.00001 1.94324 A8 1.94609 -0.00009 0.00000 0.00133 0.00132 1.94741 A9 1.94219 0.00005 0.00000 -0.00143 -0.00143 1.94076 A10 1.88175 -0.00026 0.00000 0.00251 0.00250 1.88426 A11 1.87091 0.00025 0.00000 -0.00247 -0.00247 1.86844 A12 1.87616 0.00002 0.00000 0.00005 0.00005 1.87621 D1 0.89884 0.00079 0.00000 0.00000 0.00000 0.89884 D2 3.00132 0.00042 0.00000 0.00409 0.00410 3.00542 D3 -1.18723 0.00041 0.00000 0.00408 0.00408 -1.18315 D4 3.00133 0.00042 0.00000 0.00409 0.00410 3.00542 D5 -1.17938 0.00005 0.00000 0.00819 0.00819 -1.17119 D6 0.91526 0.00004 0.00000 0.00818 0.00818 0.92344 D7 -1.18723 0.00041 0.00000 0.00408 0.00408 -1.18314 D8 0.91526 0.00004 0.00000 0.00818 0.00818 0.92343 D9 3.00989 0.00004 0.00000 0.00817 0.00817 3.01805 Item Value Threshold Converged? Maximum Force 0.000124 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.006418 0.001800 NO RMS Displacement 0.002705 0.001200 NO Predicted change in Energy=-2.656499D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.021892 -0.446470 0.097568 2 6 0 0.005527 -0.002858 1.095682 3 6 0 1.425578 0.002857 1.663325 4 1 0 2.133462 0.446471 0.959137 5 1 0 -0.679775 -0.565764 1.733397 6 1 0 -0.388317 1.012756 1.005993 7 1 0 1.482451 0.565766 2.597712 8 1 0 1.772727 -1.012756 1.869837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092600 0.000000 3 C 2.179142 1.529313 0.000000 4 H 2.487005 2.179140 1.092600 0.000000 5 H 1.767195 1.092328 2.181914 3.088430 0.000000 6 H 1.757511 1.092991 2.177659 2.585004 1.762325 7 H 3.088428 2.181910 1.092328 1.767195 2.588942 8 H 2.585010 2.177661 1.092991 1.757512 2.496634 6 7 8 6 H 0.000000 7 H 2.496626 0.000000 8 H 3.085293 1.762326 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7258992 19.9566198 19.9318023 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1987780001 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000218 -0.000870 0.000547 Rot= 1.000000 0.000073 0.000000 -0.000182 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8581833613 A.U. after 6 cycles NFock= 6 Conv=0.31D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000209119 -0.001185228 0.000532780 2 6 0.000206835 0.001801207 -0.000534167 3 6 0.000218398 -0.001801202 -0.000529627 4 1 -0.000215790 0.001185169 0.000529974 5 1 -0.000000452 0.000000610 -0.000000200 6 1 -0.000000612 -0.000000427 0.000000456 7 1 0.000000589 -0.000000558 0.000000068 8 1 0.000000151 0.000000429 0.000000715 ------------------------------------------------------------------- Cartesian Forces: Max 0.001801207 RMS 0.000664875 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001039874 RMS 0.000306603 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 104 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.65D-06 DEPred=-2.66D-06 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 1.92D-02 DXNew= 5.0454D-01 5.7452D-02 Trust test= 9.99D-01 RLast= 1.92D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01396 0.05323 0.05363 0.05403 0.15982 Eigenvalues --- 0.16000 0.16000 0.16000 0.16062 0.16734 Eigenvalues --- 0.28274 0.34628 0.34636 0.34636 0.34636 Eigenvalues --- 0.34641 0.355951000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.39569422D-02 Quartic linear search produced a step of 0.00028. Iteration 1 RMS(Cart)= 0.00000643 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06471 -0.00000 0.00000 -0.00000 -0.00000 2.06471 R2 2.88998 0.00000 -0.00000 0.00000 0.00000 2.88999 R3 2.06420 -0.00000 0.00000 -0.00000 -0.00000 2.06420 R4 2.06545 -0.00000 -0.00000 -0.00000 -0.00000 2.06545 R5 2.06471 -0.00000 0.00000 -0.00000 -0.00000 2.06471 R6 2.06420 -0.00000 0.00000 -0.00000 -0.00000 2.06420 R7 2.06545 -0.00000 -0.00000 -0.00000 -0.00000 2.06545 A1 1.94324 -0.00000 -0.00000 0.00001 0.00001 1.94325 A2 1.88426 -0.00035 0.00000 -0.00000 -0.00000 1.88425 A3 1.86844 0.00035 -0.00000 -0.00000 -0.00000 1.86844 A4 1.94742 -0.00019 0.00000 0.00000 0.00000 1.94742 A5 1.94075 0.00019 -0.00000 0.00000 0.00000 1.94076 A6 1.87621 0.00000 0.00000 -0.00001 -0.00001 1.87620 A7 1.94324 -0.00000 -0.00000 0.00001 0.00001 1.94325 A8 1.94741 -0.00019 0.00000 0.00000 0.00000 1.94742 A9 1.94076 0.00019 -0.00000 0.00000 0.00000 1.94076 A10 1.88426 -0.00035 0.00000 -0.00000 -0.00000 1.88425 A11 1.86844 0.00035 -0.00000 -0.00000 -0.00000 1.86844 A12 1.87621 0.00000 0.00000 -0.00001 -0.00001 1.87620 D1 0.89884 0.00104 0.00000 0.00000 0.00000 0.89884 D2 3.00542 0.00047 0.00000 0.00000 0.00001 3.00542 D3 -1.18315 0.00047 0.00000 -0.00001 -0.00000 -1.18315 D4 3.00542 0.00047 0.00000 0.00000 0.00001 3.00543 D5 -1.17119 -0.00010 0.00000 0.00001 0.00001 -1.17117 D6 0.92344 -0.00010 0.00000 -0.00000 0.00000 0.92344 D7 -1.18314 0.00047 0.00000 -0.00001 -0.00000 -1.18315 D8 0.92343 -0.00010 0.00000 -0.00000 0.00000 0.92343 D9 3.01805 -0.00010 0.00000 -0.00001 -0.00001 3.01805 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000019 0.001800 YES RMS Displacement 0.000006 0.001200 YES Predicted change in Energy=-3.248953D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0926 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5293 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0923 -DE/DX = 0.0 ! ! R4 R(2,6) 1.093 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0926 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0923 -DE/DX = 0.0 ! ! R7 R(3,8) 1.093 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.3397 -DE/DX = 0.0 ! ! A2 A(1,2,5) 107.96 -DE/DX = -0.0003 ! ! A3 A(1,2,6) 107.0536 -DE/DX = 0.0004 ! ! A4 A(3,2,5) 111.579 -DE/DX = -0.0002 ! ! A5 A(3,2,6) 111.1971 -DE/DX = 0.0002 ! ! A6 A(5,2,6) 107.4987 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.3395 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.5787 -DE/DX = -0.0002 ! ! A9 A(2,3,8) 111.1972 -DE/DX = 0.0002 ! ! A10 A(4,3,7) 107.96 -DE/DX = -0.0003 ! ! A11 A(4,3,8) 107.0538 -DE/DX = 0.0004 ! ! A12 A(7,3,8) 107.4989 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 51.4998 -DE/DX = 0.001 ! ! D2 D(1,2,3,7) 172.1977 -DE/DX = 0.0005 ! ! D3 D(1,2,3,8) -67.7893 -DE/DX = 0.0005 ! ! D4 D(5,2,3,4) 172.198 -DE/DX = 0.0005 ! ! D5 D(5,2,3,7) -67.104 -DE/DX = -0.0001 ! ! D6 D(5,2,3,8) 52.9089 -DE/DX = -0.0001 ! ! D7 D(6,2,3,4) -67.7891 -DE/DX = 0.0005 ! ! D8 D(6,2,3,7) 52.9088 -DE/DX = -0.0001 ! ! D9 D(6,2,3,8) 172.9218 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00071601 RMS(Int)= 0.00126633 Iteration 2 RMS(Cart)= 0.00000148 RMS(Int)= 0.00126633 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126633 Iteration 1 RMS(Cart)= 0.00042192 RMS(Int)= 0.00074592 Iteration 2 RMS(Cart)= 0.00024865 RMS(Int)= 0.00083130 Iteration 3 RMS(Cart)= 0.00014652 RMS(Int)= 0.00094684 Iteration 4 RMS(Cart)= 0.00008634 RMS(Int)= 0.00103021 Iteration 5 RMS(Cart)= 0.00005087 RMS(Int)= 0.00108334 Iteration 6 RMS(Cart)= 0.00002997 RMS(Int)= 0.00111583 Iteration 7 RMS(Cart)= 0.00001766 RMS(Int)= 0.00113534 Iteration 8 RMS(Cart)= 0.00001041 RMS(Int)= 0.00114696 Iteration 9 RMS(Cart)= 0.00000613 RMS(Int)= 0.00115384 Iteration 10 RMS(Cart)= 0.00000361 RMS(Int)= 0.00115792 Iteration 11 RMS(Cart)= 0.00000213 RMS(Int)= 0.00116032 Iteration 12 RMS(Cart)= 0.00000125 RMS(Int)= 0.00116174 Iteration 13 RMS(Cart)= 0.00000074 RMS(Int)= 0.00116257 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.022943 -0.448830 0.098533 2 6 0 0.005764 -0.001782 1.095077 3 6 0 1.425824 0.001781 1.662723 4 1 0 2.133559 0.448831 0.960561 5 1 0 -0.678909 -0.564815 1.733353 6 1 0 -0.388370 1.013745 1.005677 7 1 0 1.481854 0.564818 2.597084 8 1 0 1.772983 -1.013745 1.869645 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092600 0.000000 3 C 2.179144 1.529315 0.000000 4 H 2.489857 2.179142 1.092600 0.000000 5 H 1.765327 1.092328 2.180807 3.087825 0.000000 6 H 1.759424 1.092991 2.178779 2.584818 1.762322 7 H 3.087823 2.180803 1.092328 1.765327 2.586696 8 H 2.584824 2.178781 1.092991 1.759426 2.496375 6 7 8 6 H 0.000000 7 H 2.496367 0.000000 8 H 3.086843 1.762323 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7254669 19.9517657 19.9365239 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1987032367 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000254 0.001004 -0.000634 Rot= 1.000000 -0.000084 -0.000000 0.000210 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8582021800 A.U. after 6 cycles NFock= 6 Conv=0.28D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000176231 -0.000882725 0.000388485 2 6 0.000152204 0.001144940 -0.000370899 3 6 0.000145462 -0.001144939 -0.000373678 4 1 -0.000140175 0.000882663 0.000402778 5 1 -0.000093171 0.000092029 0.000112352 6 1 0.000128541 -0.000056034 -0.000125204 7 1 -0.000009835 -0.000091974 0.000145516 8 1 -0.000006796 0.000056041 -0.000179349 ------------------------------------------------------------------- Cartesian Forces: Max 0.001144940 RMS 0.000456237 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000732317 RMS 0.000225682 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 105 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01395 0.05340 0.05363 0.05387 0.15985 Eigenvalues --- 0.16000 0.16000 0.16000 0.16062 0.16733 Eigenvalues --- 0.28274 0.34628 0.34636 0.34636 0.34636 Eigenvalues --- 0.34641 0.355951000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.29323118D-06 EMin= 1.39542113D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00270092 RMS(Int)= 0.00000583 Iteration 2 RMS(Cart)= 0.00000574 RMS(Int)= 0.00000130 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000130 Iteration 1 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000076 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06472 0.00001 0.00000 0.00001 0.00001 2.06473 R2 2.88999 -0.00001 0.00000 -0.00012 -0.00012 2.88986 R3 2.06420 0.00008 0.00000 0.00004 0.00004 2.06424 R4 2.06545 -0.00009 0.00000 -0.00003 -0.00003 2.06543 R5 2.06472 0.00001 0.00000 0.00001 0.00001 2.06473 R6 2.06420 0.00008 0.00000 0.00004 0.00004 2.06424 R7 2.06545 -0.00009 0.00000 -0.00003 -0.00003 2.06543 A1 1.94324 0.00003 0.00000 -0.00001 -0.00001 1.94323 A2 1.88135 -0.00024 0.00000 0.00250 0.00250 1.88385 A3 1.87139 0.00023 0.00000 -0.00246 -0.00247 1.86892 A4 1.94586 -0.00008 0.00000 0.00132 0.00132 1.94719 A5 1.94232 0.00004 0.00000 -0.00143 -0.00143 1.94089 A6 1.87620 0.00002 0.00000 0.00005 0.00005 1.87625 A7 1.94324 0.00003 0.00000 -0.00001 -0.00001 1.94323 A8 1.94586 -0.00008 0.00000 0.00133 0.00132 1.94718 A9 1.94232 0.00004 0.00000 -0.00143 -0.00143 1.94090 A10 1.88135 -0.00024 0.00000 0.00250 0.00250 1.88385 A11 1.87139 0.00023 0.00000 -0.00246 -0.00247 1.86892 A12 1.87621 0.00002 0.00000 0.00005 0.00005 1.87625 D1 0.90757 0.00073 0.00000 0.00000 0.00000 0.90757 D2 3.00937 0.00039 0.00000 0.00409 0.00409 3.01346 D3 -1.17919 0.00039 0.00000 0.00408 0.00408 -1.17511 D4 3.00937 0.00039 0.00000 0.00409 0.00409 3.01346 D5 -1.17201 0.00005 0.00000 0.00818 0.00818 -1.16384 D6 0.92261 0.00005 0.00000 0.00817 0.00817 0.93078 D7 -1.17919 0.00039 0.00000 0.00408 0.00408 -1.17511 D8 0.92261 0.00005 0.00000 0.00817 0.00817 0.93078 D9 3.01724 0.00004 0.00000 0.00815 0.00815 3.02539 Item Value Threshold Converged? Maximum Force 0.000124 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.006405 0.001800 NO RMS Displacement 0.002701 0.001200 NO Predicted change in Energy=-2.651773D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.022605 -0.450248 0.099266 2 6 0 0.005587 -0.002712 1.095613 3 6 0 1.425582 0.002711 1.663234 4 1 0 2.132808 0.450249 0.960858 5 1 0 -0.680411 -0.562488 1.735369 6 1 0 -0.386816 1.013134 1.002477 7 1 0 1.481552 0.562490 2.599579 8 1 0 1.774063 -1.013134 1.866255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092608 0.000000 3 C 2.179085 1.529250 0.000000 4 H 2.489787 2.179083 1.092608 0.000000 5 H 1.766958 1.092351 2.181710 3.088641 0.000000 6 H 1.757819 1.092976 2.177691 2.582069 1.762360 7 H 3.088640 2.181706 1.092350 1.766958 2.585830 8 H 2.582074 2.177693 1.092976 1.757820 2.498931 6 7 8 6 H 0.000000 7 H 2.498923 0.000000 8 H 3.085656 1.762361 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7228153 19.9575323 19.9339622 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1995146492 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000220 -0.000868 0.000550 Rot= 1.000000 0.000072 0.000000 -0.000181 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8582048289 A.U. after 6 cycles NFock= 6 Conv=0.31D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000199427 -0.001116471 0.000507399 2 6 0.000197319 0.001696724 -0.000508689 3 6 0.000207729 -0.001696720 -0.000504608 4 1 -0.000205317 0.001116422 0.000504909 5 1 -0.000000432 0.000000595 -0.000000196 6 1 -0.000000587 -0.000000419 0.000000444 7 1 0.000000570 -0.000000551 0.000000063 8 1 0.000000145 0.000000421 0.000000679 ------------------------------------------------------------------- Cartesian Forces: Max 0.001696724 RMS 0.000627177 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000981622 RMS 0.000289431 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 105 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.65D-06 DEPred=-2.65D-06 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 1.91D-02 DXNew= 5.0454D-01 5.7363D-02 Trust test= 9.99D-01 RLast= 1.91D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01397 0.05326 0.05364 0.05401 0.15983 Eigenvalues --- 0.16000 0.16000 0.16000 0.16063 0.16733 Eigenvalues --- 0.28275 0.34629 0.34636 0.34636 0.34636 Eigenvalues --- 0.34641 0.355931000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.39738725D-02 Quartic linear search produced a step of 0.00029. Iteration 1 RMS(Cart)= 0.00000615 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06473 -0.00000 0.00000 -0.00000 -0.00000 2.06473 R2 2.88986 0.00000 -0.00000 0.00000 0.00000 2.88987 R3 2.06424 -0.00000 0.00000 -0.00000 -0.00000 2.06424 R4 2.06543 -0.00000 -0.00000 -0.00000 -0.00000 2.06543 R5 2.06473 -0.00000 0.00000 -0.00000 -0.00000 2.06473 R6 2.06424 -0.00000 0.00000 -0.00000 -0.00000 2.06424 R7 2.06543 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 A1 1.94323 -0.00000 -0.00000 0.00001 0.00001 1.94324 A2 1.88385 -0.00033 0.00000 -0.00000 -0.00000 1.88385 A3 1.86892 0.00033 -0.00000 -0.00000 -0.00000 1.86892 A4 1.94719 -0.00017 0.00000 0.00000 0.00000 1.94719 A5 1.94089 0.00018 -0.00000 0.00000 0.00000 1.94089 A6 1.87625 0.00000 0.00000 -0.00001 -0.00001 1.87624 A7 1.94323 -0.00000 -0.00000 0.00001 0.00001 1.94324 A8 1.94718 -0.00017 0.00000 0.00000 0.00000 1.94718 A9 1.94090 0.00018 -0.00000 0.00000 0.00000 1.94090 A10 1.88385 -0.00033 0.00000 -0.00000 -0.00000 1.88385 A11 1.86892 0.00033 -0.00000 -0.00000 -0.00000 1.86892 A12 1.87625 0.00000 0.00000 -0.00001 -0.00001 1.87624 D1 0.90757 0.00098 0.00000 0.00000 0.00000 0.90757 D2 3.01346 0.00044 0.00000 0.00000 0.00001 3.01346 D3 -1.17511 0.00045 0.00000 -0.00001 -0.00000 -1.17512 D4 3.01346 0.00044 0.00000 0.00000 0.00001 3.01347 D5 -1.16384 -0.00009 0.00000 0.00001 0.00001 -1.16382 D6 0.93078 -0.00009 0.00000 -0.00000 0.00000 0.93078 D7 -1.17511 0.00045 0.00000 -0.00001 -0.00000 -1.17511 D8 0.93078 -0.00009 0.00000 -0.00000 0.00000 0.93078 D9 3.02539 -0.00009 0.00000 -0.00001 -0.00001 3.02538 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000018 0.001800 YES RMS Displacement 0.000006 0.001200 YES Predicted change in Energy=-3.069812D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0926 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5293 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0924 -DE/DX = 0.0 ! ! R4 R(2,6) 1.093 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0926 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0924 -DE/DX = 0.0 ! ! R7 R(3,8) 1.093 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.339 -DE/DX = 0.0 ! ! A2 A(1,2,5) 107.9366 -DE/DX = -0.0003 ! ! A3 A(1,2,6) 107.0813 -DE/DX = 0.0003 ! ! A4 A(3,2,5) 111.5656 -DE/DX = -0.0002 ! ! A5 A(3,2,6) 111.205 -DE/DX = 0.0002 ! ! A6 A(5,2,6) 107.5013 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.3389 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.5653 -DE/DX = -0.0002 ! ! A9 A(2,3,8) 111.2052 -DE/DX = 0.0002 ! ! A10 A(4,3,7) 107.9367 -DE/DX = -0.0003 ! ! A11 A(4,3,8) 107.0814 -DE/DX = 0.0003 ! ! A12 A(7,3,8) 107.5014 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 51.9998 -DE/DX = 0.001 ! ! D2 D(1,2,3,7) 172.6583 -DE/DX = 0.0004 ! ! D3 D(1,2,3,8) -67.3291 -DE/DX = 0.0004 ! ! D4 D(5,2,3,4) 172.6586 -DE/DX = 0.0004 ! ! D5 D(5,2,3,7) -66.6829 -DE/DX = -0.0001 ! ! D6 D(5,2,3,8) 53.3297 -DE/DX = -0.0001 ! ! D7 D(6,2,3,4) -67.3289 -DE/DX = 0.0004 ! ! D8 D(6,2,3,7) 53.3296 -DE/DX = -0.0001 ! ! D9 D(6,2,3,8) 173.3422 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00071666 RMS(Int)= 0.00126634 Iteration 2 RMS(Cart)= 0.00000148 RMS(Int)= 0.00126634 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126634 Iteration 1 RMS(Cart)= 0.00042232 RMS(Int)= 0.00074593 Iteration 2 RMS(Cart)= 0.00024889 RMS(Int)= 0.00083132 Iteration 3 RMS(Cart)= 0.00014666 RMS(Int)= 0.00094686 Iteration 4 RMS(Cart)= 0.00008642 RMS(Int)= 0.00103023 Iteration 5 RMS(Cart)= 0.00005092 RMS(Int)= 0.00108337 Iteration 6 RMS(Cart)= 0.00003000 RMS(Int)= 0.00111586 Iteration 7 RMS(Cart)= 0.00001768 RMS(Int)= 0.00113537 Iteration 8 RMS(Cart)= 0.00001042 RMS(Int)= 0.00114699 Iteration 9 RMS(Cart)= 0.00000614 RMS(Int)= 0.00115388 Iteration 10 RMS(Cart)= 0.00000362 RMS(Int)= 0.00115795 Iteration 11 RMS(Cart)= 0.00000213 RMS(Int)= 0.00116036 Iteration 12 RMS(Cart)= 0.00000126 RMS(Int)= 0.00116177 Iteration 13 RMS(Cart)= 0.00000074 RMS(Int)= 0.00116261 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.023665 -0.452603 0.100240 2 6 0 0.005827 -0.001638 1.095003 3 6 0 1.425829 0.001637 1.662626 4 1 0 2.132905 0.452604 0.962295 5 1 0 -0.679538 -0.561542 1.735325 6 1 0 -0.386870 1.014121 1.002157 7 1 0 1.480950 0.561544 2.598945 8 1 0 1.774322 -1.014121 1.866061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092608 0.000000 3 C 2.179087 1.529253 0.000000 4 H 2.492656 2.179084 1.092608 0.000000 5 H 1.765089 1.092351 2.180602 3.088026 0.000000 6 H 1.759731 1.092976 2.178812 2.581890 1.762357 7 H 3.088024 2.180598 1.092350 1.765088 2.583578 8 H 2.581895 2.178814 1.092976 1.759732 2.498669 6 7 8 6 H 0.000000 7 H 2.498662 0.000000 8 H 3.087207 1.762358 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7224232 19.9526441 19.9387174 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1994424883 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000256 0.001002 -0.000639 Rot= 1.000000 -0.000084 -0.000000 0.000209 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8582224096 A.U. after 6 cycles NFock= 6 Conv=0.28D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000166153 -0.000814510 0.000361587 2 6 0.000141621 0.001041352 -0.000344175 3 6 0.000134708 -0.001041353 -0.000347024 4 1 -0.000128936 0.000814459 0.000376349 5 1 -0.000093041 0.000092562 0.000112078 6 1 0.000128375 -0.000056653 -0.000124973 7 1 -0.000009741 -0.000092516 0.000145233 8 1 -0.000006832 0.000056659 -0.000179076 ------------------------------------------------------------------- Cartesian Forces: Max 0.001041353 RMS 0.000419298 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000673947 RMS 0.000209280 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 106 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01397 0.05343 0.05364 0.05385 0.15986 Eigenvalues --- 0.16000 0.16000 0.16000 0.16063 0.16733 Eigenvalues --- 0.28275 0.34629 0.34636 0.34636 0.34636 Eigenvalues --- 0.34641 0.355931000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.28495829D-06 EMin= 1.39711035D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00269769 RMS(Int)= 0.00000581 Iteration 2 RMS(Cart)= 0.00000572 RMS(Int)= 0.00000130 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000130 Iteration 1 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000076 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06473 0.00001 0.00000 0.00001 0.00001 2.06474 R2 2.88987 -0.00001 0.00000 -0.00012 -0.00012 2.88975 R3 2.06424 0.00008 0.00000 0.00004 0.00004 2.06429 R4 2.06543 -0.00009 0.00000 -0.00003 -0.00003 2.06540 R5 2.06473 0.00001 0.00000 0.00001 0.00001 2.06474 R6 2.06424 0.00008 0.00000 0.00004 0.00004 2.06429 R7 2.06542 -0.00009 0.00000 -0.00003 -0.00003 2.06540 A1 1.94323 0.00003 0.00000 -0.00000 -0.00001 1.94323 A2 1.88094 -0.00022 0.00000 0.00250 0.00249 1.88344 A3 1.87187 0.00021 0.00000 -0.00246 -0.00246 1.86941 A4 1.94563 -0.00007 0.00000 0.00132 0.00132 1.94695 A5 1.94246 0.00003 0.00000 -0.00142 -0.00142 1.94104 A6 1.87625 0.00002 0.00000 0.00005 0.00005 1.87629 A7 1.94323 0.00003 0.00000 -0.00000 -0.00001 1.94322 A8 1.94562 -0.00007 0.00000 0.00133 0.00132 1.94695 A9 1.94246 0.00003 0.00000 -0.00142 -0.00142 1.94104 A10 1.88094 -0.00022 0.00000 0.00250 0.00249 1.88344 A11 1.87187 0.00021 0.00000 -0.00246 -0.00246 1.86941 A12 1.87625 0.00002 0.00000 0.00005 0.00005 1.87630 D1 0.91629 0.00067 0.00000 0.00000 0.00000 0.91629 D2 3.01741 0.00037 0.00000 0.00408 0.00408 3.02149 D3 -1.17116 0.00036 0.00000 0.00407 0.00407 -1.16709 D4 3.01741 0.00037 0.00000 0.00408 0.00408 3.02149 D5 -1.16466 0.00006 0.00000 0.00816 0.00817 -1.15650 D6 0.92996 0.00005 0.00000 0.00815 0.00815 0.93811 D7 -1.17116 0.00036 0.00000 0.00407 0.00407 -1.16709 D8 0.92996 0.00005 0.00000 0.00815 0.00815 0.93811 D9 3.02458 0.00005 0.00000 0.00814 0.00814 3.03272 Item Value Threshold Converged? Maximum Force 0.000124 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.006392 0.001800 NO RMS Displacement 0.002698 0.001200 NO Predicted change in Energy=-2.647334D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.023330 -0.454016 0.100976 2 6 0 0.005647 -0.002565 1.095541 3 6 0 1.425588 0.002564 1.663140 4 1 0 2.132155 0.454017 0.962597 5 1 0 -0.681041 -0.559208 1.737325 6 1 0 -0.385320 1.013497 0.998962 7 1 0 1.480661 0.559210 2.601431 8 1 0 1.775401 -1.013497 1.862678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092615 0.000000 3 C 2.179033 1.529191 0.000000 4 H 2.492595 2.179031 1.092615 0.000000 5 H 1.766717 1.092373 2.181508 3.088835 0.000000 6 H 1.758127 1.092961 2.177729 2.579151 1.762393 7 H 3.088833 2.181504 1.092373 1.766716 2.582730 8 H 2.579156 2.177731 1.092961 1.758128 2.501240 6 7 8 6 H 0.000000 7 H 2.501233 0.000000 8 H 3.086004 1.762394 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7199119 19.9583389 19.9360477 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.2002080048 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000221 -0.000865 0.000553 Rot= 1.000000 0.000072 0.000000 -0.000181 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8582250542 A.U. after 6 cycles NFock= 6 Conv=0.31D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000189384 -0.001047377 0.000481205 2 6 0.000187440 0.001591732 -0.000482403 3 6 0.000196767 -0.001591729 -0.000478756 4 1 -0.000194538 0.001047339 0.000479014 5 1 -0.000000413 0.000000580 -0.000000193 6 1 -0.000000562 -0.000000412 0.000000432 7 1 0.000000552 -0.000000546 0.000000058 8 1 0.000000139 0.000000413 0.000000642 ------------------------------------------------------------------- Cartesian Forces: Max 0.001591732 RMS 0.000589195 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000922845 RMS 0.000272103 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 106 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.64D-06 DEPred=-2.65D-06 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 1.91D-02 DXNew= 5.0454D-01 5.7279D-02 Trust test= 9.99D-01 RLast= 1.91D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01399 0.05329 0.05364 0.05399 0.15983 Eigenvalues --- 0.16000 0.16000 0.16000 0.16064 0.16733 Eigenvalues --- 0.28276 0.34629 0.34636 0.34636 0.34636 Eigenvalues --- 0.34642 0.355921000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.39898529D-02 Quartic linear search produced a step of 0.00030. Iteration 1 RMS(Cart)= 0.00000588 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06474 -0.00000 0.00000 -0.00000 -0.00000 2.06474 R2 2.88975 0.00000 -0.00000 0.00000 0.00000 2.88976 R3 2.06429 -0.00000 0.00000 -0.00000 -0.00000 2.06429 R4 2.06540 -0.00000 -0.00000 -0.00000 -0.00000 2.06540 R5 2.06474 -0.00000 0.00000 -0.00000 -0.00000 2.06474 R6 2.06429 -0.00000 0.00000 -0.00000 -0.00000 2.06428 R7 2.06540 -0.00000 -0.00000 -0.00000 -0.00000 2.06540 A1 1.94323 -0.00000 -0.00000 0.00001 0.00001 1.94323 A2 1.88344 -0.00031 0.00000 -0.00000 -0.00000 1.88344 A3 1.86941 0.00031 -0.00000 -0.00000 -0.00000 1.86940 A4 1.94695 -0.00016 0.00000 0.00000 0.00000 1.94695 A5 1.94104 0.00017 -0.00000 0.00000 0.00000 1.94104 A6 1.87629 -0.00000 0.00000 -0.00001 -0.00001 1.87629 A7 1.94322 -0.00000 -0.00000 0.00001 0.00001 1.94323 A8 1.94695 -0.00016 0.00000 0.00000 0.00000 1.94695 A9 1.94104 0.00017 -0.00000 0.00000 0.00000 1.94104 A10 1.88344 -0.00031 0.00000 -0.00000 -0.00000 1.88344 A11 1.86941 0.00031 -0.00000 -0.00000 -0.00000 1.86941 A12 1.87630 -0.00000 0.00000 -0.00001 -0.00001 1.87629 D1 0.91629 0.00092 0.00000 0.00000 0.00000 0.91630 D2 3.02149 0.00042 0.00000 0.00000 0.00001 3.02150 D3 -1.16709 0.00042 0.00000 -0.00001 -0.00000 -1.16709 D4 3.02149 0.00042 0.00000 0.00000 0.00001 3.02150 D5 -1.15650 -0.00009 0.00000 0.00001 0.00001 -1.15648 D6 0.93811 -0.00009 0.00000 -0.00000 0.00000 0.93811 D7 -1.16709 0.00042 0.00000 -0.00001 -0.00000 -1.16709 D8 0.93811 -0.00009 0.00000 -0.00000 0.00000 0.93811 D9 3.03272 -0.00009 0.00000 -0.00001 -0.00001 3.03271 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000017 0.001800 YES RMS Displacement 0.000006 0.001200 YES Predicted change in Energy=-2.888665D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0926 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5292 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0924 -DE/DX = 0.0 ! ! R4 R(2,6) 1.093 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0926 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0924 -DE/DX = 0.0 ! ! R7 R(3,8) 1.093 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.3386 -DE/DX = 0.0 ! ! A2 A(1,2,5) 107.913 -DE/DX = -0.0003 ! ! A3 A(1,2,6) 107.1091 -DE/DX = 0.0003 ! ! A4 A(3,2,5) 111.5522 -DE/DX = -0.0002 ! ! A5 A(3,2,6) 111.2131 -DE/DX = 0.0002 ! ! A6 A(5,2,6) 107.5038 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.3385 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.5519 -DE/DX = -0.0002 ! ! A9 A(2,3,8) 111.2133 -DE/DX = 0.0002 ! ! A10 A(4,3,7) 107.913 -DE/DX = -0.0003 ! ! A11 A(4,3,8) 107.1092 -DE/DX = 0.0003 ! ! A12 A(7,3,8) 107.5039 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 52.4998 -DE/DX = 0.0009 ! ! D2 D(1,2,3,7) 173.1186 -DE/DX = 0.0004 ! ! D3 D(1,2,3,8) -66.8692 -DE/DX = 0.0004 ! ! D4 D(5,2,3,4) 173.1189 -DE/DX = 0.0004 ! ! D5 D(5,2,3,7) -66.2623 -DE/DX = -0.0001 ! ! D6 D(5,2,3,8) 53.7498 -DE/DX = -0.0001 ! ! D7 D(6,2,3,4) -66.8691 -DE/DX = 0.0004 ! ! D8 D(6,2,3,7) 53.7497 -DE/DX = -0.0001 ! ! D9 D(6,2,3,8) 173.7619 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00071732 RMS(Int)= 0.00126635 Iteration 2 RMS(Cart)= 0.00000148 RMS(Int)= 0.00126635 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126635 Iteration 1 RMS(Cart)= 0.00042271 RMS(Int)= 0.00074595 Iteration 2 RMS(Cart)= 0.00024912 RMS(Int)= 0.00083134 Iteration 3 RMS(Cart)= 0.00014680 RMS(Int)= 0.00094688 Iteration 4 RMS(Cart)= 0.00008650 RMS(Int)= 0.00103026 Iteration 5 RMS(Cart)= 0.00005097 RMS(Int)= 0.00108340 Iteration 6 RMS(Cart)= 0.00003003 RMS(Int)= 0.00111589 Iteration 7 RMS(Cart)= 0.00001770 RMS(Int)= 0.00113541 Iteration 8 RMS(Cart)= 0.00001043 RMS(Int)= 0.00114703 Iteration 9 RMS(Cart)= 0.00000614 RMS(Int)= 0.00115391 Iteration 10 RMS(Cart)= 0.00000362 RMS(Int)= 0.00115799 Iteration 11 RMS(Cart)= 0.00000213 RMS(Int)= 0.00116039 Iteration 12 RMS(Cart)= 0.00000126 RMS(Int)= 0.00116181 Iteration 13 RMS(Cart)= 0.00000074 RMS(Int)= 0.00116264 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.024400 -0.456366 0.101959 2 6 0 0.005889 -0.001493 1.094925 3 6 0 1.425837 0.001492 1.662527 4 1 0 2.132252 0.456367 0.964047 5 1 0 -0.680161 -0.558264 1.737280 6 1 0 -0.385374 1.014482 0.998639 7 1 0 1.480054 0.558266 2.600792 8 1 0 1.775664 -1.014482 1.862481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092615 0.000000 3 C 2.179035 1.529194 0.000000 4 H 2.495480 2.179033 1.092615 0.000000 5 H 1.764846 1.092373 2.180400 3.088209 0.000000 6 H 1.760037 1.092961 2.178849 2.578979 1.762391 7 H 3.088207 2.180396 1.092373 1.764845 2.580470 8 H 2.578984 2.178851 1.092961 1.760038 2.500977 6 7 8 6 H 0.000000 7 H 2.500970 0.000000 8 H 3.087557 1.762392 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7195602 19.9534170 19.9408360 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.2001384877 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000258 0.001000 -0.000645 Rot= 1.000000 -0.000083 -0.000000 0.000209 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8582413859 A.U. after 6 cycles NFock= 6 Conv=0.28D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000155724 -0.000745970 0.000333882 2 6 0.000130671 0.000937270 -0.000316648 3 6 0.000123665 -0.000937272 -0.000319535 4 1 -0.000117395 0.000745931 0.000349094 5 1 -0.000092913 0.000093096 0.000111804 6 1 0.000128205 -0.000057269 -0.000124742 7 1 -0.000009647 -0.000093060 0.000144951 8 1 -0.000006863 0.000057274 -0.000178805 ------------------------------------------------------------------- Cartesian Forces: Max 0.000937272 RMS 0.000382213 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000615057 RMS 0.000192874 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 107 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01399 0.05345 0.05365 0.05383 0.15986 Eigenvalues --- 0.16000 0.16000 0.16000 0.16064 0.16733 Eigenvalues --- 0.28276 0.34629 0.34636 0.34636 0.34636 Eigenvalues --- 0.34642 0.355921000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.27726403D-06 EMin= 1.39870463D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00269470 RMS(Int)= 0.00000580 Iteration 2 RMS(Cart)= 0.00000571 RMS(Int)= 0.00000129 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000129 Iteration 1 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000076 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06474 0.00001 0.00000 0.00001 0.00001 2.06476 R2 2.88976 -0.00001 0.00000 -0.00011 -0.00011 2.88965 R3 2.06429 0.00008 0.00000 0.00004 0.00004 2.06433 R4 2.06540 -0.00009 0.00000 -0.00003 -0.00003 2.06537 R5 2.06474 0.00001 0.00000 0.00001 0.00001 2.06476 R6 2.06428 0.00008 0.00000 0.00004 0.00004 2.06433 R7 2.06540 -0.00009 0.00000 -0.00003 -0.00003 2.06537 A1 1.94322 0.00003 0.00000 -0.00000 -0.00000 1.94322 A2 1.88053 -0.00020 0.00000 0.00249 0.00249 1.88302 A3 1.87235 0.00019 0.00000 -0.00246 -0.00246 1.86989 A4 1.94539 -0.00006 0.00000 0.00132 0.00132 1.94672 A5 1.94260 0.00002 0.00000 -0.00142 -0.00142 1.94118 A6 1.87629 0.00002 0.00000 0.00004 0.00004 1.87633 A7 1.94322 0.00003 0.00000 -0.00000 -0.00000 1.94322 A8 1.94539 -0.00006 0.00000 0.00133 0.00132 1.94671 A9 1.94260 0.00002 0.00000 -0.00142 -0.00142 1.94118 A10 1.88053 -0.00020 0.00000 0.00249 0.00249 1.88302 A11 1.87235 0.00019 0.00000 -0.00246 -0.00246 1.86989 A12 1.87629 0.00002 0.00000 0.00004 0.00004 1.87634 D1 0.92502 0.00062 0.00000 0.00000 0.00000 0.92502 D2 3.02544 0.00034 0.00000 0.00408 0.00408 3.02952 D3 -1.16313 0.00033 0.00000 0.00407 0.00407 -1.15907 D4 3.02544 0.00034 0.00000 0.00408 0.00408 3.02952 D5 -1.15732 0.00007 0.00000 0.00815 0.00815 -1.14917 D6 0.93729 0.00006 0.00000 0.00814 0.00814 0.94543 D7 -1.16313 0.00033 0.00000 0.00407 0.00407 -1.15907 D8 0.93729 0.00006 0.00000 0.00814 0.00814 0.94543 D9 3.03190 0.00005 0.00000 0.00813 0.00813 3.04003 Item Value Threshold Converged? Maximum Force 0.000125 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.006381 0.001800 NO RMS Displacement 0.002695 0.001200 NO Predicted change in Energy=-2.643181D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.024068 -0.457774 0.102699 2 6 0 0.005706 -0.002417 1.095466 3 6 0 1.425597 0.002416 1.663045 4 1 0 2.131502 0.457775 0.964354 5 1 0 -0.681666 -0.555923 1.739266 6 1 0 -0.383828 1.013845 0.995449 7 1 0 1.479776 0.555925 2.603268 8 1 0 1.776743 -1.013845 1.859105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092622 0.000000 3 C 2.178986 1.529136 0.000000 4 H 2.495428 2.178984 1.092622 0.000000 5 H 1.766471 1.092396 2.181309 3.089011 0.000000 6 H 1.758435 1.092945 2.177772 2.576251 1.762425 7 H 3.089009 2.181306 1.092395 1.766471 2.579639 8 H 2.576256 2.177774 1.092945 1.758436 2.503563 6 7 8 6 H 0.000000 7 H 2.503556 0.000000 8 H 3.086340 1.762426 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7171903 19.9590395 19.9380577 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.2008578145 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000222 -0.000862 0.000555 Rot= 1.000000 0.000072 0.000000 -0.000180 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8582440265 A.U. after 6 cycles NFock= 6 Conv=0.31D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000178995 -0.000977988 0.000454212 2 6 0.000177203 0.001486295 -0.000455322 3 6 0.000185516 -0.001486293 -0.000452080 4 1 -0.000183459 0.000977962 0.000452301 5 1 -0.000000393 0.000000564 -0.000000189 6 1 -0.000000537 -0.000000404 0.000000422 7 1 0.000000533 -0.000000541 0.000000053 8 1 0.000000133 0.000000404 0.000000603 ------------------------------------------------------------------- Cartesian Forces: Max 0.001486295 RMS 0.000550950 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000863574 RMS 0.000254630 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 107 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.64D-06 DEPred=-2.64D-06 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 1.91D-02 DXNew= 5.0454D-01 5.7200D-02 Trust test= 9.99D-01 RLast= 1.91D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01400 0.05331 0.05365 0.05397 0.15983 Eigenvalues --- 0.16000 0.16000 0.16000 0.16065 0.16733 Eigenvalues --- 0.28277 0.34629 0.34636 0.34636 0.34636 Eigenvalues --- 0.34642 0.355901000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.40048822D-02 Quartic linear search produced a step of 0.00031. Iteration 1 RMS(Cart)= 0.00000560 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06476 -0.00000 0.00000 -0.00000 -0.00000 2.06476 R2 2.88965 0.00000 -0.00000 0.00000 0.00000 2.88965 R3 2.06433 -0.00000 0.00000 -0.00000 -0.00000 2.06433 R4 2.06537 -0.00000 -0.00000 -0.00000 -0.00000 2.06537 R5 2.06476 -0.00000 0.00000 -0.00000 -0.00000 2.06476 R6 2.06433 -0.00000 0.00000 -0.00000 -0.00000 2.06433 R7 2.06537 -0.00000 -0.00000 -0.00000 -0.00000 2.06537 A1 1.94322 -0.00000 -0.00000 0.00001 0.00001 1.94323 A2 1.88302 -0.00029 0.00000 -0.00000 -0.00000 1.88302 A3 1.86989 0.00029 -0.00000 -0.00000 -0.00000 1.86989 A4 1.94672 -0.00015 0.00000 0.00000 0.00000 1.94672 A5 1.94118 0.00016 -0.00000 0.00000 0.00000 1.94118 A6 1.87633 -0.00000 0.00000 -0.00001 -0.00001 1.87633 A7 1.94322 -0.00000 -0.00000 0.00001 0.00001 1.94323 A8 1.94671 -0.00015 0.00000 0.00000 0.00000 1.94672 A9 1.94118 0.00016 -0.00000 0.00000 0.00000 1.94118 A10 1.88302 -0.00029 0.00000 -0.00000 -0.00000 1.88302 A11 1.86989 0.00029 -0.00000 -0.00000 -0.00000 1.86989 A12 1.87634 -0.00000 0.00000 -0.00001 -0.00001 1.87633 D1 0.92502 0.00086 0.00000 0.00000 0.00000 0.92502 D2 3.02952 0.00039 0.00000 0.00000 0.00001 3.02952 D3 -1.15907 0.00039 0.00000 -0.00000 -0.00000 -1.15907 D4 3.02952 0.00039 0.00000 0.00000 0.00001 3.02953 D5 -1.14917 -0.00008 0.00000 0.00001 0.00001 -1.14915 D6 0.94543 -0.00008 0.00000 -0.00000 0.00000 0.94543 D7 -1.15907 0.00039 0.00000 -0.00000 -0.00000 -1.15907 D8 0.94543 -0.00008 0.00000 -0.00000 0.00000 0.94543 D9 3.04003 -0.00008 0.00000 -0.00001 -0.00001 3.04002 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000016 0.001800 YES RMS Displacement 0.000006 0.001200 YES Predicted change in Energy=-2.705618D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0926 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5291 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0924 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0929 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0926 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0924 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0929 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.3384 -DE/DX = 0.0 ! ! A2 A(1,2,5) 107.889 -DE/DX = -0.0003 ! ! A3 A(1,2,6) 107.1369 -DE/DX = 0.0003 ! ! A4 A(3,2,5) 111.5387 -DE/DX = -0.0002 ! ! A5 A(3,2,6) 111.2214 -DE/DX = 0.0002 ! ! A6 A(5,2,6) 107.5061 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.3382 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.5385 -DE/DX = -0.0002 ! ! A9 A(2,3,8) 111.2216 -DE/DX = 0.0002 ! ! A10 A(4,3,7) 107.889 -DE/DX = -0.0003 ! ! A11 A(4,3,8) 107.137 -DE/DX = 0.0003 ! ! A12 A(7,3,8) 107.5062 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 52.9998 -DE/DX = 0.0009 ! ! D2 D(1,2,3,7) 173.5786 -DE/DX = 0.0004 ! ! D3 D(1,2,3,8) -66.4097 -DE/DX = 0.0004 ! ! D4 D(5,2,3,4) 173.5789 -DE/DX = 0.0004 ! ! D5 D(5,2,3,7) -65.8423 -DE/DX = -0.0001 ! ! D6 D(5,2,3,8) 54.1693 -DE/DX = -0.0001 ! ! D7 D(6,2,3,4) -66.4096 -DE/DX = 0.0004 ! ! D8 D(6,2,3,7) 54.1692 -DE/DX = -0.0001 ! ! D9 D(6,2,3,8) 174.1809 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00071798 RMS(Int)= 0.00126636 Iteration 2 RMS(Cart)= 0.00000147 RMS(Int)= 0.00126636 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126636 Iteration 1 RMS(Cart)= 0.00042311 RMS(Int)= 0.00074596 Iteration 2 RMS(Cart)= 0.00024936 RMS(Int)= 0.00083135 Iteration 3 RMS(Cart)= 0.00014695 RMS(Int)= 0.00094690 Iteration 4 RMS(Cart)= 0.00008659 RMS(Int)= 0.00103028 Iteration 5 RMS(Cart)= 0.00005102 RMS(Int)= 0.00108342 Iteration 6 RMS(Cart)= 0.00003006 RMS(Int)= 0.00111592 Iteration 7 RMS(Cart)= 0.00001771 RMS(Int)= 0.00113543 Iteration 8 RMS(Cart)= 0.00001044 RMS(Int)= 0.00114705 Iteration 9 RMS(Cart)= 0.00000615 RMS(Int)= 0.00115394 Iteration 10 RMS(Cart)= 0.00000362 RMS(Int)= 0.00115802 Iteration 11 RMS(Cart)= 0.00000214 RMS(Int)= 0.00116042 Iteration 12 RMS(Cart)= 0.00000126 RMS(Int)= 0.00116184 Iteration 13 RMS(Cart)= 0.00000074 RMS(Int)= 0.00116267 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.025146 -0.460119 0.103691 2 6 0 0.005950 -0.001348 1.094845 3 6 0 1.425848 0.001347 1.662427 4 1 0 2.131599 0.460120 0.965817 5 1 0 -0.680779 -0.554982 1.739220 6 1 0 -0.383884 1.014828 0.995122 7 1 0 1.479165 0.554983 2.602624 8 1 0 1.777009 -1.014828 1.858906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092622 0.000000 3 C 2.178988 1.529139 0.000000 4 H 2.498329 2.178987 1.092622 0.000000 5 H 1.764598 1.092395 2.180201 3.088374 0.000000 6 H 1.760344 1.092945 2.178892 2.576085 1.762422 7 H 3.088373 2.180197 1.092395 1.764598 2.577372 8 H 2.576091 2.178894 1.092945 1.760345 2.503299 6 7 8 6 H 0.000000 7 H 2.503292 0.000000 8 H 3.087893 1.762423 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7168794 19.9540845 19.9428788 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.2007909814 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000260 0.000998 -0.000650 Rot= 1.000000 -0.000083 -0.000000 0.000208 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8582590984 A.U. after 6 cycles NFock= 6 Conv=0.28D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000144947 -0.000677149 0.000305380 2 6 0.000119360 0.000832760 -0.000288328 3 6 0.000112337 -0.000832763 -0.000291222 4 1 -0.000105556 0.000677123 0.000321021 5 1 -0.000092785 0.000093633 0.000111528 6 1 0.000128032 -0.000057881 -0.000124514 7 1 -0.000009551 -0.000093608 0.000144669 8 1 -0.000006889 0.000057885 -0.000178534 ------------------------------------------------------------------- Cartesian Forces: Max 0.000832763 RMS 0.000345048 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000555676 RMS 0.000176517 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 108 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01400 0.05348 0.05365 0.05381 0.15986 Eigenvalues --- 0.16000 0.16000 0.16000 0.16066 0.16733 Eigenvalues --- 0.28277 0.34629 0.34636 0.34636 0.34636 Eigenvalues --- 0.34642 0.355901000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.27014734D-06 EMin= 1.40020384D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00269196 RMS(Int)= 0.00000579 Iteration 2 RMS(Cart)= 0.00000570 RMS(Int)= 0.00000129 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000129 Iteration 1 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000076 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06476 0.00001 0.00000 0.00001 0.00001 2.06477 R2 2.88965 -0.00001 0.00000 -0.00010 -0.00010 2.88955 R3 2.06433 0.00008 0.00000 0.00004 0.00004 2.06437 R4 2.06537 -0.00009 0.00000 -0.00003 -0.00003 2.06534 R5 2.06476 0.00001 0.00000 0.00001 0.00001 2.06477 R6 2.06433 0.00008 0.00000 0.00004 0.00004 2.06437 R7 2.06537 -0.00009 0.00000 -0.00003 -0.00003 2.06534 A1 1.94322 0.00003 0.00000 0.00000 -0.00000 1.94322 A2 1.88011 -0.00018 0.00000 0.00249 0.00248 1.88259 A3 1.87284 0.00017 0.00000 -0.00246 -0.00246 1.87038 A4 1.94516 -0.00005 0.00000 0.00132 0.00132 1.94648 A5 1.94274 0.00001 0.00000 -0.00142 -0.00142 1.94133 A6 1.87633 0.00002 0.00000 0.00004 0.00004 1.87637 A7 1.94322 0.00003 0.00000 0.00000 -0.00000 1.94322 A8 1.94516 -0.00005 0.00000 0.00133 0.00132 1.94648 A9 1.94275 0.00001 0.00000 -0.00142 -0.00142 1.94133 A10 1.88011 -0.00018 0.00000 0.00249 0.00248 1.88259 A11 1.87284 0.00017 0.00000 -0.00246 -0.00246 1.87038 A12 1.87633 0.00002 0.00000 0.00004 0.00004 1.87638 D1 0.93375 0.00056 0.00000 0.00000 0.00000 0.93375 D2 3.03347 0.00031 0.00000 0.00407 0.00407 3.03754 D3 -1.15511 0.00031 0.00000 0.00406 0.00406 -1.15105 D4 3.03347 0.00031 0.00000 0.00407 0.00407 3.03755 D5 -1.14999 0.00007 0.00000 0.00814 0.00814 -1.14185 D6 0.94461 0.00007 0.00000 0.00813 0.00813 0.95274 D7 -1.15511 0.00031 0.00000 0.00406 0.00406 -1.15105 D8 0.94461 0.00007 0.00000 0.00813 0.00813 0.95274 D9 3.03921 0.00006 0.00000 0.00812 0.00812 3.04733 Item Value Threshold Converged? Maximum Force 0.000125 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.006369 0.001800 NO RMS Displacement 0.002692 0.001200 NO Predicted change in Energy=-2.639313D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.024818 -0.461522 0.104434 2 6 0 0.005765 -0.002269 1.095388 3 6 0 1.425608 0.002268 1.662948 4 1 0 2.130849 0.461523 0.966128 5 1 0 -0.682286 -0.552633 1.741191 6 1 0 -0.382342 1.014179 0.991937 7 1 0 1.478899 0.552635 2.605090 8 1 0 1.778086 -1.014178 1.855536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092629 0.000000 3 C 2.178945 1.529085 0.000000 4 H 2.498285 2.178943 1.092629 0.000000 5 H 1.766221 1.092418 2.181113 3.089169 0.000000 6 H 1.758743 1.092929 2.177820 2.573368 1.762454 7 H 3.089168 2.181110 1.092417 1.766221 2.576559 8 H 2.573373 2.177822 1.092929 1.758744 2.505900 6 7 8 6 H 0.000000 7 H 2.505893 0.000000 8 H 3.086662 1.762455 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7146517 19.9596341 19.9399914 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.2014638440 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000223 -0.000860 0.000558 Rot= 1.000000 0.000072 0.000000 -0.000180 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8582617353 A.U. after 6 cycles NFock= 6 Conv=0.31D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000168263 -0.000908348 0.000426430 2 6 0.000166611 0.001380481 -0.000427457 3 6 0.000173982 -0.001380479 -0.000424593 4 1 -0.000172086 0.000908336 0.000424781 5 1 -0.000000373 0.000000548 -0.000000185 6 1 -0.000000513 -0.000000396 0.000000413 7 1 0.000000515 -0.000000536 0.000000048 8 1 0.000000127 0.000000396 0.000000564 ------------------------------------------------------------------- Cartesian Forces: Max 0.001380481 RMS 0.000512464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000803842 RMS 0.000237019 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 108 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.64D-06 DEPred=-2.64D-06 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 1.90D-02 DXNew= 5.0454D-01 5.7127D-02 Trust test= 9.99D-01 RLast= 1.90D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01402 0.05334 0.05365 0.05395 0.15984 Eigenvalues --- 0.16000 0.16000 0.16000 0.16067 0.16733 Eigenvalues --- 0.28277 0.34629 0.34636 0.34636 0.34636 Eigenvalues --- 0.34642 0.355891000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.40189602D-02 Quartic linear search produced a step of 0.00032. Iteration 1 RMS(Cart)= 0.00000533 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06477 -0.00000 0.00000 -0.00000 -0.00000 2.06477 R2 2.88955 0.00000 -0.00000 0.00000 0.00000 2.88956 R3 2.06437 -0.00000 0.00000 -0.00000 -0.00000 2.06437 R4 2.06534 -0.00000 -0.00000 -0.00000 -0.00000 2.06534 R5 2.06477 -0.00000 0.00000 -0.00000 -0.00000 2.06477 R6 2.06437 -0.00000 0.00000 -0.00000 -0.00000 2.06437 R7 2.06534 -0.00000 -0.00000 -0.00000 -0.00000 2.06534 A1 1.94322 -0.00000 -0.00000 0.00001 0.00001 1.94323 A2 1.88259 -0.00027 0.00000 -0.00000 -0.00000 1.88259 A3 1.87038 0.00027 -0.00000 -0.00000 -0.00000 1.87038 A4 1.94648 -0.00014 0.00000 0.00000 0.00000 1.94649 A5 1.94133 0.00014 -0.00000 0.00000 0.00000 1.94133 A6 1.87637 -0.00000 0.00000 -0.00001 -0.00001 1.87636 A7 1.94322 -0.00000 -0.00000 0.00001 0.00001 1.94323 A8 1.94648 -0.00014 0.00000 0.00000 0.00000 1.94648 A9 1.94133 0.00014 -0.00000 0.00000 0.00000 1.94133 A10 1.88259 -0.00027 0.00000 -0.00000 -0.00000 1.88259 A11 1.87038 0.00027 -0.00000 -0.00000 -0.00000 1.87038 A12 1.87638 -0.00000 0.00000 -0.00001 -0.00001 1.87637 D1 0.93375 0.00080 0.00000 0.00000 0.00000 0.93375 D2 3.03754 0.00036 0.00000 0.00000 0.00001 3.03755 D3 -1.15105 0.00036 0.00000 -0.00000 -0.00000 -1.15106 D4 3.03755 0.00036 0.00000 0.00000 0.00001 3.03755 D5 -1.14185 -0.00008 0.00000 0.00001 0.00001 -1.14183 D6 0.95274 -0.00008 0.00000 -0.00000 0.00000 0.95275 D7 -1.15105 0.00036 0.00000 -0.00000 -0.00000 -1.15105 D8 0.95274 -0.00008 0.00000 -0.00000 0.00000 0.95274 D9 3.04733 -0.00007 0.00000 -0.00001 -0.00001 3.04732 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000015 0.001800 YES RMS Displacement 0.000005 0.001200 YES Predicted change in Energy=-2.520780D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0926 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5291 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0924 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0929 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0926 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0924 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0929 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.3383 -DE/DX = 0.0 ! ! A2 A(1,2,5) 107.8646 -DE/DX = -0.0003 ! ! A3 A(1,2,6) 107.1647 -DE/DX = 0.0003 ! ! A4 A(3,2,5) 111.5253 -DE/DX = -0.0001 ! ! A5 A(3,2,6) 111.2299 -DE/DX = 0.0001 ! ! A6 A(5,2,6) 107.5083 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.3382 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.5251 -DE/DX = -0.0001 ! ! A9 A(2,3,8) 111.2301 -DE/DX = 0.0001 ! ! A10 A(4,3,7) 107.8647 -DE/DX = -0.0003 ! ! A11 A(4,3,8) 107.1649 -DE/DX = 0.0003 ! ! A12 A(7,3,8) 107.5084 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 53.4998 -DE/DX = 0.0008 ! ! D2 D(1,2,3,7) 174.0383 -DE/DX = 0.0004 ! ! D3 D(1,2,3,8) -65.9506 -DE/DX = 0.0004 ! ! D4 D(5,2,3,4) 174.0386 -DE/DX = 0.0004 ! ! D5 D(5,2,3,7) -65.4229 -DE/DX = -0.0001 ! ! D6 D(5,2,3,8) 54.5882 -DE/DX = -0.0001 ! ! D7 D(6,2,3,4) -65.9504 -DE/DX = 0.0004 ! ! D8 D(6,2,3,7) 54.5881 -DE/DX = -0.0001 ! ! D9 D(6,2,3,8) 174.5992 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00071865 RMS(Int)= 0.00126636 Iteration 2 RMS(Cart)= 0.00000147 RMS(Int)= 0.00126636 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126636 Iteration 1 RMS(Cart)= 0.00042351 RMS(Int)= 0.00074597 Iteration 2 RMS(Cart)= 0.00024960 RMS(Int)= 0.00083136 Iteration 3 RMS(Cart)= 0.00014709 RMS(Int)= 0.00094692 Iteration 4 RMS(Cart)= 0.00008667 RMS(Int)= 0.00103030 Iteration 5 RMS(Cart)= 0.00005107 RMS(Int)= 0.00108344 Iteration 6 RMS(Cart)= 0.00003009 RMS(Int)= 0.00111594 Iteration 7 RMS(Cart)= 0.00001773 RMS(Int)= 0.00113546 Iteration 8 RMS(Cart)= 0.00001045 RMS(Int)= 0.00114708 Iteration 9 RMS(Cart)= 0.00000616 RMS(Int)= 0.00115397 Iteration 10 RMS(Cart)= 0.00000363 RMS(Int)= 0.00115804 Iteration 11 RMS(Cart)= 0.00000214 RMS(Int)= 0.00116045 Iteration 12 RMS(Cart)= 0.00000126 RMS(Int)= 0.00116186 Iteration 13 RMS(Cart)= 0.00000074 RMS(Int)= 0.00116270 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.025905 -0.463862 0.105436 2 6 0 0.006011 -0.001202 1.094762 3 6 0 1.425861 0.001201 1.662325 4 1 0 2.130947 0.463862 0.967604 5 1 0 -0.681392 -0.551694 1.741145 6 1 0 -0.382399 1.015159 0.991606 7 1 0 1.478282 0.551696 2.604440 8 1 0 1.778356 -1.015159 1.855335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092629 0.000000 3 C 2.178948 1.529087 0.000000 4 H 2.501203 2.178946 1.092629 0.000000 5 H 1.764347 1.092417 2.180005 3.088522 0.000000 6 H 1.760650 1.092929 2.178940 2.573210 1.762452 7 H 3.088521 2.180002 1.092417 1.764347 2.574285 8 H 2.573215 2.178942 1.092929 1.760651 2.505633 6 7 8 6 H 0.000000 7 H 2.505627 0.000000 8 H 3.088217 1.762452 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7143820 19.9546463 19.9448448 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.2013997245 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000262 0.000995 -0.000656 Rot= 1.000000 -0.000083 -0.000000 0.000208 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8582755378 A.U. after 6 cycles NFock= 6 Conv=0.29D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000133828 -0.000608091 0.000276094 2 6 0.000107691 0.000727888 -0.000259227 3 6 0.000100729 -0.000727892 -0.000262097 4 1 -0.000093425 0.000608080 0.000292144 5 1 -0.000092657 0.000094171 0.000111251 6 1 0.000127856 -0.000058489 -0.000124287 7 1 -0.000009453 -0.000094158 0.000144387 8 1 -0.000006912 0.000058492 -0.000178264 ------------------------------------------------------------------- Cartesian Forces: Max 0.000727892 RMS 0.000307891 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000495839 RMS 0.000160279 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 109 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01402 0.05351 0.05366 0.05379 0.15986 Eigenvalues --- 0.16000 0.16000 0.16000 0.16067 0.16733 Eigenvalues --- 0.28277 0.34629 0.34636 0.34636 0.34636 Eigenvalues --- 0.34642 0.355891000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.26360669D-06 EMin= 1.40160798D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00268947 RMS(Int)= 0.00000578 Iteration 2 RMS(Cart)= 0.00000569 RMS(Int)= 0.00000129 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000129 Iteration 1 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06477 0.00001 0.00000 0.00001 0.00001 2.06478 R2 2.88956 -0.00001 0.00000 -0.00009 -0.00009 2.88946 R3 2.06437 0.00008 0.00000 0.00004 0.00004 2.06441 R4 2.06534 -0.00009 0.00000 -0.00003 -0.00003 2.06531 R5 2.06477 0.00001 0.00000 0.00001 0.00001 2.06478 R6 2.06437 0.00008 0.00000 0.00004 0.00004 2.06441 R7 2.06534 -0.00009 0.00000 -0.00003 -0.00003 2.06531 A1 1.94322 0.00004 0.00000 0.00000 0.00000 1.94322 A2 1.87968 -0.00016 0.00000 0.00248 0.00248 1.88216 A3 1.87332 0.00015 0.00000 -0.00245 -0.00246 1.87086 A4 1.94493 -0.00004 0.00000 0.00133 0.00132 1.94625 A5 1.94289 -0.00000 0.00000 -0.00141 -0.00141 1.94148 A6 1.87637 0.00002 0.00000 0.00004 0.00004 1.87641 A7 1.94322 0.00004 0.00000 0.00001 0.00000 1.94322 A8 1.94492 -0.00004 0.00000 0.00133 0.00132 1.94625 A9 1.94289 -0.00000 0.00000 -0.00141 -0.00141 1.94148 A10 1.87968 -0.00016 0.00000 0.00248 0.00248 1.88216 A11 1.87332 0.00015 0.00000 -0.00245 -0.00246 1.87087 A12 1.87637 0.00002 0.00000 0.00004 0.00004 1.87641 D1 0.94247 0.00050 0.00000 0.00000 0.00000 0.94247 D2 3.04149 0.00029 0.00000 0.00407 0.00407 3.04556 D3 -1.14710 0.00028 0.00000 0.00406 0.00406 -1.14305 D4 3.04150 0.00029 0.00000 0.00407 0.00407 3.04557 D5 -1.14267 0.00008 0.00000 0.00813 0.00813 -1.13453 D6 0.95192 0.00007 0.00000 0.00812 0.00812 0.96005 D7 -1.14710 0.00028 0.00000 0.00406 0.00406 -1.14304 D8 0.95192 0.00007 0.00000 0.00812 0.00812 0.96004 D9 3.04651 0.00006 0.00000 0.00811 0.00811 3.05462 Item Value Threshold Converged? Maximum Force 0.000125 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.006358 0.001800 NO RMS Displacement 0.002690 0.001200 NO Predicted change in Energy=-2.635730D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.025581 -0.465260 0.106182 2 6 0 0.005823 -0.002121 1.095306 3 6 0 1.425622 0.002120 1.662849 4 1 0 2.130197 0.465261 0.967920 5 1 0 -0.682901 -0.549338 1.743100 6 1 0 -0.380860 1.014497 0.988426 7 1 0 1.478028 0.549340 2.606897 8 1 0 1.779433 -1.014497 1.851970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092635 0.000000 3 C 2.178909 1.529037 0.000000 4 H 2.501167 2.178908 1.092635 0.000000 5 H 1.765967 1.092440 2.180921 3.089310 0.000000 6 H 1.759051 1.092913 2.177873 2.570503 1.762482 7 H 3.089309 2.180918 1.092439 1.765967 2.573490 8 H 2.570508 2.177875 1.092913 1.759052 2.508249 6 7 8 6 H 0.000000 7 H 2.508243 0.000000 8 H 3.086971 1.762483 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7122973 19.9601226 19.9418477 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.2020258745 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000224 -0.000857 0.000561 Rot= 1.000000 0.000072 0.000000 -0.000179 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8582781713 A.U. after 6 cycles NFock= 6 Conv=0.31D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000157193 -0.000838501 0.000397872 2 6 0.000155668 0.001274352 -0.000398822 3 6 0.000162171 -0.001274350 -0.000396305 4 1 -0.000160423 0.000838502 0.000396465 5 1 -0.000000353 0.000000532 -0.000000181 6 1 -0.000000487 -0.000000388 0.000000404 7 1 0.000000497 -0.000000533 0.000000044 8 1 0.000000121 0.000000387 0.000000524 ------------------------------------------------------------------- Cartesian Forces: Max 0.001274352 RMS 0.000473757 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000743680 RMS 0.000219281 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 109 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.63D-06 DEPred=-2.64D-06 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 1.90D-02 DXNew= 5.0454D-01 5.7059D-02 Trust test= 9.99D-01 RLast= 1.90D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01403 0.05337 0.05366 0.05393 0.15984 Eigenvalues --- 0.16000 0.16000 0.16000 0.16068 0.16733 Eigenvalues --- 0.28278 0.34629 0.34636 0.34636 0.34636 Eigenvalues --- 0.34642 0.355881000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.40320851D-02 Quartic linear search produced a step of 0.00033. Iteration 1 RMS(Cart)= 0.00000506 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06478 -0.00000 0.00000 -0.00000 -0.00000 2.06478 R2 2.88946 0.00000 -0.00000 0.00000 0.00000 2.88947 R3 2.06441 -0.00000 0.00000 -0.00000 -0.00000 2.06441 R4 2.06531 -0.00000 -0.00000 -0.00000 -0.00000 2.06531 R5 2.06478 -0.00000 0.00000 -0.00000 -0.00000 2.06478 R6 2.06441 -0.00000 0.00000 -0.00000 -0.00000 2.06441 R7 2.06531 -0.00000 -0.00000 -0.00000 -0.00000 2.06530 A1 1.94322 -0.00000 0.00000 0.00001 0.00001 1.94323 A2 1.88216 -0.00025 0.00000 -0.00000 -0.00000 1.88216 A3 1.87086 0.00025 -0.00000 -0.00000 -0.00000 1.87086 A4 1.94625 -0.00013 0.00000 0.00000 0.00000 1.94625 A5 1.94148 0.00013 -0.00000 0.00000 0.00000 1.94148 A6 1.87641 -0.00000 0.00000 -0.00001 -0.00001 1.87640 A7 1.94322 0.00000 0.00000 0.00001 0.00001 1.94323 A8 1.94625 -0.00013 0.00000 0.00000 0.00000 1.94625 A9 1.94148 0.00013 -0.00000 0.00000 0.00000 1.94148 A10 1.88216 -0.00025 0.00000 -0.00000 -0.00000 1.88216 A11 1.87087 0.00025 -0.00000 -0.00000 -0.00000 1.87086 A12 1.87641 -0.00000 0.00000 -0.00001 -0.00001 1.87640 D1 0.94247 0.00074 0.00000 0.00000 0.00000 0.94248 D2 3.04556 0.00034 0.00000 0.00000 0.00001 3.04557 D3 -1.14305 0.00034 0.00000 -0.00000 -0.00000 -1.14305 D4 3.04557 0.00034 0.00000 0.00000 0.00001 3.04557 D5 -1.13453 -0.00007 0.00000 0.00001 0.00001 -1.13452 D6 0.96005 -0.00007 0.00000 -0.00000 0.00000 0.96005 D7 -1.14304 0.00034 0.00000 -0.00000 -0.00000 -1.14304 D8 0.96004 -0.00007 0.00000 -0.00000 0.00000 0.96005 D9 3.05462 -0.00007 0.00000 -0.00001 -0.00001 3.05462 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000014 0.001800 YES RMS Displacement 0.000005 0.001200 YES Predicted change in Energy=-2.334258D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0926 -DE/DX = 0.0 ! ! R2 R(2,3) 1.529 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0924 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0929 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0926 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0924 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0929 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.3384 -DE/DX = 0.0 ! ! A2 A(1,2,5) 107.84 -DE/DX = -0.0002 ! ! A3 A(1,2,6) 107.1926 -DE/DX = 0.0003 ! ! A4 A(3,2,5) 111.5119 -DE/DX = -0.0001 ! ! A5 A(3,2,6) 111.2385 -DE/DX = 0.0001 ! ! A6 A(5,2,6) 107.5103 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.3383 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.5117 -DE/DX = -0.0001 ! ! A9 A(2,3,8) 111.2387 -DE/DX = 0.0001 ! ! A10 A(4,3,7) 107.84 -DE/DX = -0.0002 ! ! A11 A(4,3,8) 107.1927 -DE/DX = 0.0003 ! ! A12 A(7,3,8) 107.5104 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 53.9998 -DE/DX = 0.0007 ! ! D2 D(1,2,3,7) 174.4978 -DE/DX = 0.0003 ! ! D3 D(1,2,3,8) -65.4917 -DE/DX = 0.0003 ! ! D4 D(5,2,3,4) 174.498 -DE/DX = 0.0003 ! ! D5 D(5,2,3,7) -65.004 -DE/DX = -0.0001 ! ! D6 D(5,2,3,8) 55.0066 -DE/DX = -0.0001 ! ! D7 D(6,2,3,4) -65.4915 -DE/DX = 0.0003 ! ! D8 D(6,2,3,7) 55.0065 -DE/DX = -0.0001 ! ! D9 D(6,2,3,8) 175.017 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00071932 RMS(Int)= 0.00126637 Iteration 2 RMS(Cart)= 0.00000147 RMS(Int)= 0.00126637 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126637 Iteration 1 RMS(Cart)= 0.00042390 RMS(Int)= 0.00074598 Iteration 2 RMS(Cart)= 0.00024983 RMS(Int)= 0.00083137 Iteration 3 RMS(Cart)= 0.00014723 RMS(Int)= 0.00094693 Iteration 4 RMS(Cart)= 0.00008676 RMS(Int)= 0.00103031 Iteration 5 RMS(Cart)= 0.00005112 RMS(Int)= 0.00108346 Iteration 6 RMS(Cart)= 0.00003012 RMS(Int)= 0.00111596 Iteration 7 RMS(Cart)= 0.00001775 RMS(Int)= 0.00113548 Iteration 8 RMS(Cart)= 0.00001046 RMS(Int)= 0.00114710 Iteration 9 RMS(Cart)= 0.00000616 RMS(Int)= 0.00115399 Iteration 10 RMS(Cart)= 0.00000363 RMS(Int)= 0.00115806 Iteration 11 RMS(Cart)= 0.00000214 RMS(Int)= 0.00116047 Iteration 12 RMS(Cart)= 0.00000126 RMS(Int)= 0.00116189 Iteration 13 RMS(Cart)= 0.00000074 RMS(Int)= 0.00116272 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.026677 -0.467594 0.107193 2 6 0 0.006071 -0.001056 1.094675 3 6 0 1.425877 0.001055 1.662221 4 1 0 2.130294 0.467595 0.969408 5 1 0 -0.682000 -0.548402 1.743054 6 1 0 -0.380918 1.015476 0.988091 7 1 0 1.477407 0.548404 2.606242 8 1 0 1.779706 -1.015476 1.851768 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092636 0.000000 3 C 2.178912 1.529039 0.000000 4 H 2.504101 2.178910 1.092635 0.000000 5 H 1.764091 1.092439 2.179812 3.088652 0.000000 6 H 1.760956 1.092912 2.178993 2.570352 1.762479 7 H 3.088651 2.179809 1.092439 1.764091 2.571208 8 H 2.570357 2.178995 1.092912 1.760957 2.507982 6 7 8 6 H 0.000000 7 H 2.507976 0.000000 8 H 3.088527 1.762480 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7120691 19.9551025 19.9467331 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.2019645103 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000265 0.000993 -0.000661 Rot= 1.000000 -0.000083 -0.000000 0.000207 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8582906951 A.U. after 6 cycles NFock= 6 Conv=0.29D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000122370 -0.000538838 0.000246037 2 6 0.000095669 0.000622719 -0.000229358 3 6 0.000088848 -0.000622724 -0.000232172 4 1 -0.000081008 0.000538842 0.000262474 5 1 -0.000092531 0.000094711 0.000110973 6 1 0.000127676 -0.000059094 -0.000124063 7 1 -0.000009354 -0.000094711 0.000144104 8 1 -0.000006930 0.000059096 -0.000177995 ------------------------------------------------------------------- Cartesian Forces: Max 0.000622724 RMS 0.000270867 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000435575 RMS 0.000144259 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 110 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01403 0.05353 0.05366 0.05377 0.15987 Eigenvalues --- 0.16000 0.16000 0.16000 0.16068 0.16733 Eigenvalues --- 0.28278 0.34629 0.34636 0.34636 0.34636 Eigenvalues --- 0.34642 0.355881000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.25764278D-06 EMin= 1.40291686D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00268723 RMS(Int)= 0.00000577 Iteration 2 RMS(Cart)= 0.00000568 RMS(Int)= 0.00000129 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000129 Iteration 1 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06478 0.00001 0.00000 0.00001 0.00001 2.06479 R2 2.88947 -0.00001 0.00000 -0.00009 -0.00009 2.88938 R3 2.06441 0.00008 0.00000 0.00004 0.00004 2.06445 R4 2.06531 -0.00009 0.00000 -0.00003 -0.00003 2.06527 R5 2.06478 0.00001 0.00000 0.00001 0.00001 2.06479 R6 2.06441 0.00008 0.00000 0.00004 0.00004 2.06445 R7 2.06530 -0.00009 0.00000 -0.00003 -0.00003 2.06527 A1 1.94322 0.00004 0.00000 0.00001 0.00001 1.94323 A2 1.87925 -0.00014 0.00000 0.00248 0.00248 1.88173 A3 1.87381 0.00013 0.00000 -0.00245 -0.00245 1.87135 A4 1.94469 -0.00003 0.00000 0.00133 0.00132 1.94602 A5 1.94304 -0.00001 0.00000 -0.00141 -0.00141 1.94163 A6 1.87641 0.00002 0.00000 0.00004 0.00004 1.87644 A7 1.94322 0.00004 0.00000 0.00001 0.00001 1.94323 A8 1.94469 -0.00003 0.00000 0.00133 0.00132 1.94601 A9 1.94304 -0.00001 0.00000 -0.00141 -0.00141 1.94164 A10 1.87925 -0.00014 0.00000 0.00248 0.00248 1.88173 A11 1.87381 0.00013 0.00000 -0.00245 -0.00245 1.87135 A12 1.87641 0.00002 0.00000 0.00004 0.00004 1.87644 D1 0.95120 0.00044 0.00000 0.00000 0.00000 0.95120 D2 3.04951 0.00026 0.00000 0.00406 0.00406 3.05358 D3 -1.13909 0.00025 0.00000 0.00405 0.00405 -1.13504 D4 3.04952 0.00026 0.00000 0.00406 0.00406 3.05358 D5 -1.13536 0.00008 0.00000 0.00812 0.00813 -1.12723 D6 0.95923 0.00008 0.00000 0.00811 0.00811 0.96734 D7 -1.13909 0.00025 0.00000 0.00405 0.00405 -1.13504 D8 0.95922 0.00008 0.00000 0.00811 0.00811 0.96734 D9 3.05380 0.00007 0.00000 0.00810 0.00810 3.06190 Item Value Threshold Converged? Maximum Force 0.000125 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.006348 0.001800 NO RMS Displacement 0.002688 0.001200 NO Predicted change in Energy=-2.632433D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.026355 -0.468988 0.107942 2 6 0 0.005880 -0.001972 1.095222 3 6 0 1.425639 0.001971 1.662749 4 1 0 2.129545 0.468989 0.969730 5 1 0 -0.683511 -0.546038 1.744995 6 1 0 -0.379383 1.014801 0.984915 7 1 0 1.477164 0.546040 2.608690 8 1 0 1.780783 -1.014801 1.848409 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092641 0.000000 3 C 2.178879 1.528993 0.000000 4 H 2.504073 2.178877 1.092641 0.000000 5 H 1.765710 1.092461 2.180732 3.089433 0.000000 6 H 1.759358 1.092896 2.177932 2.567656 1.762508 7 H 3.089432 2.180729 1.092461 1.765709 2.570432 8 H 2.567661 2.177933 1.092896 1.759359 2.510613 6 7 8 6 H 0.000000 7 H 2.510607 0.000000 8 H 3.087267 1.762508 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7101281 19.9605050 19.9436257 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.2025437050 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000225 -0.000854 0.000564 Rot= 1.000000 0.000071 0.000000 -0.000178 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8582933254 A.U. after 6 cycles NFock= 6 Conv=0.31D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000145790 -0.000768489 0.000368551 2 6 0.000144379 0.001167974 -0.000369429 3 6 0.000150088 -0.001167974 -0.000367231 4 1 -0.000148475 0.000768505 0.000367367 5 1 -0.000000333 0.000000515 -0.000000177 6 1 -0.000000462 -0.000000379 0.000000396 7 1 0.000000479 -0.000000530 0.000000040 8 1 0.000000115 0.000000377 0.000000482 ------------------------------------------------------------------- Cartesian Forces: Max 0.001167974 RMS 0.000434852 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000683120 RMS 0.000201426 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 110 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.63D-06 DEPred=-2.63D-06 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 1.90D-02 DXNew= 5.0454D-01 5.6996D-02 Trust test= 9.99D-01 RLast= 1.90D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01404 0.05339 0.05366 0.05391 0.15984 Eigenvalues --- 0.16000 0.16000 0.16000 0.16069 0.16733 Eigenvalues --- 0.28279 0.34629 0.34636 0.34636 0.34636 Eigenvalues --- 0.34642 0.355861000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.40442557D-02 Quartic linear search produced a step of 0.00034. Iteration 1 RMS(Cart)= 0.00000479 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06479 -0.00000 0.00000 -0.00000 -0.00000 2.06479 R2 2.88938 0.00000 -0.00000 0.00000 0.00000 2.88938 R3 2.06445 -0.00000 0.00000 -0.00000 -0.00000 2.06445 R4 2.06527 -0.00000 -0.00000 -0.00000 -0.00000 2.06527 R5 2.06479 -0.00000 0.00000 -0.00000 -0.00000 2.06479 R6 2.06445 -0.00000 0.00000 -0.00000 -0.00000 2.06445 R7 2.06527 -0.00000 -0.00000 -0.00000 -0.00000 2.06527 A1 1.94323 0.00000 0.00000 0.00001 0.00001 1.94323 A2 1.88173 -0.00023 0.00000 -0.00000 -0.00000 1.88173 A3 1.87135 0.00023 -0.00000 -0.00000 -0.00000 1.87135 A4 1.94602 -0.00012 0.00000 0.00000 0.00000 1.94602 A5 1.94163 0.00012 -0.00000 0.00000 0.00000 1.94163 A6 1.87644 -0.00000 0.00000 -0.00001 -0.00001 1.87644 A7 1.94323 0.00000 0.00000 0.00001 0.00001 1.94323 A8 1.94601 -0.00012 0.00000 0.00000 0.00000 1.94601 A9 1.94164 0.00012 -0.00000 0.00000 0.00000 1.94164 A10 1.88173 -0.00023 0.00000 -0.00000 -0.00000 1.88173 A11 1.87135 0.00023 -0.00000 -0.00000 -0.00000 1.87135 A12 1.87644 -0.00000 0.00000 -0.00001 -0.00001 1.87644 D1 0.95120 0.00068 0.00000 0.00000 0.00000 0.95120 D2 3.05358 0.00031 0.00000 0.00000 0.00001 3.05358 D3 -1.13504 0.00031 0.00000 -0.00000 -0.00000 -1.13504 D4 3.05358 0.00031 0.00000 0.00000 0.00001 3.05359 D5 -1.12723 -0.00007 0.00000 0.00001 0.00001 -1.12722 D6 0.96734 -0.00006 0.00000 -0.00000 0.00000 0.96734 D7 -1.13504 0.00031 0.00000 -0.00000 -0.00000 -1.13504 D8 0.96734 -0.00006 0.00000 -0.00000 0.00000 0.96734 D9 3.06190 -0.00006 0.00000 -0.00001 -0.00001 3.06190 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000013 0.001800 YES RMS Displacement 0.000005 0.001200 YES Predicted change in Energy=-2.146162D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0926 -DE/DX = 0.0 ! ! R2 R(2,3) 1.529 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0925 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0929 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0926 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0925 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0929 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.3388 -DE/DX = 0.0 ! ! A2 A(1,2,5) 107.815 -DE/DX = -0.0002 ! ! A3 A(1,2,6) 107.2205 -DE/DX = 0.0002 ! ! A4 A(3,2,5) 111.4985 -DE/DX = -0.0001 ! ! A5 A(3,2,6) 111.2474 -DE/DX = 0.0001 ! ! A6 A(5,2,6) 107.5123 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.3386 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.4983 -DE/DX = -0.0001 ! ! A9 A(2,3,8) 111.2475 -DE/DX = 0.0001 ! ! A10 A(4,3,7) 107.815 -DE/DX = -0.0002 ! ! A11 A(4,3,8) 107.2206 -DE/DX = 0.0002 ! ! A12 A(7,3,8) 107.5123 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 54.4998 -DE/DX = 0.0007 ! ! D2 D(1,2,3,7) 174.9571 -DE/DX = 0.0003 ! ! D3 D(1,2,3,8) -65.033 -DE/DX = 0.0003 ! ! D4 D(5,2,3,4) 174.9573 -DE/DX = 0.0003 ! ! D5 D(5,2,3,7) -64.5855 -DE/DX = -0.0001 ! ! D6 D(5,2,3,8) 55.4244 -DE/DX = -0.0001 ! ! D7 D(6,2,3,4) -65.0329 -DE/DX = 0.0003 ! ! D8 D(6,2,3,7) 55.4243 -DE/DX = -0.0001 ! ! D9 D(6,2,3,8) 175.4342 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00071999 RMS(Int)= 0.00126638 Iteration 2 RMS(Cart)= 0.00000147 RMS(Int)= 0.00126637 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126637 Iteration 1 RMS(Cart)= 0.00042430 RMS(Int)= 0.00074599 Iteration 2 RMS(Cart)= 0.00025007 RMS(Int)= 0.00083138 Iteration 3 RMS(Cart)= 0.00014737 RMS(Int)= 0.00094694 Iteration 4 RMS(Cart)= 0.00008684 RMS(Int)= 0.00103032 Iteration 5 RMS(Cart)= 0.00005117 RMS(Int)= 0.00108348 Iteration 6 RMS(Cart)= 0.00003015 RMS(Int)= 0.00111597 Iteration 7 RMS(Cart)= 0.00001777 RMS(Int)= 0.00113549 Iteration 8 RMS(Cart)= 0.00001047 RMS(Int)= 0.00114712 Iteration 9 RMS(Cart)= 0.00000617 RMS(Int)= 0.00115401 Iteration 10 RMS(Cart)= 0.00000363 RMS(Int)= 0.00115808 Iteration 11 RMS(Cart)= 0.00000214 RMS(Int)= 0.00116049 Iteration 12 RMS(Cart)= 0.00000126 RMS(Int)= 0.00116191 Iteration 13 RMS(Cart)= 0.00000074 RMS(Int)= 0.00116274 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.027461 -0.471317 0.108962 2 6 0 0.006130 -0.000909 1.094586 3 6 0 1.425896 0.000908 1.662115 4 1 0 2.129642 0.471317 0.971230 5 1 0 -0.682602 -0.545104 1.744947 6 1 0 -0.379442 1.015778 0.984577 7 1 0 1.476538 0.545106 2.608030 8 1 0 1.781059 -1.015777 1.848204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092642 0.000000 3 C 2.178882 1.528995 0.000000 4 H 2.507022 2.178880 1.092641 0.000000 5 H 1.763832 1.092461 2.179623 3.088765 0.000000 6 H 1.761261 1.092896 2.179051 2.567512 1.762505 7 H 3.088764 2.179620 1.092461 1.763832 2.568143 8 H 2.567517 2.179053 1.092895 1.761262 2.510343 6 7 8 6 H 0.000000 7 H 2.510338 0.000000 8 H 3.088824 1.762505 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7099417 19.9554532 19.9485427 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.2024851267 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000267 0.000991 -0.000667 Rot= 1.000000 -0.000083 -0.000000 0.000207 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8583045621 A.U. after 6 cycles NFock= 6 Conv=0.29D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000110579 -0.000469434 0.000215222 2 6 0.000083298 0.000517317 -0.000198733 3 6 0.000076698 -0.000517324 -0.000201459 4 1 -0.000068309 0.000469455 0.000232025 5 1 -0.000092404 0.000095253 0.000110693 6 1 0.000127493 -0.000059695 -0.000123841 7 1 -0.000009253 -0.000095268 0.000143821 8 1 -0.000006943 0.000059696 -0.000177727 ------------------------------------------------------------------- Cartesian Forces: Max 0.000517324 RMS 0.000234166 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000374918 RMS 0.000128600 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 111 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01404 0.05356 0.05367 0.05375 0.15987 Eigenvalues --- 0.16000 0.16000 0.16000 0.16070 0.16733 Eigenvalues --- 0.28279 0.34629 0.34636 0.34636 0.34636 Eigenvalues --- 0.34642 0.355861000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.25225584D-06 EMin= 1.40413036D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00268525 RMS(Int)= 0.00000576 Iteration 2 RMS(Cart)= 0.00000567 RMS(Int)= 0.00000128 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000128 Iteration 1 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06479 0.00001 0.00000 0.00001 0.00001 2.06480 R2 2.88938 -0.00001 0.00000 -0.00008 -0.00008 2.88930 R3 2.06445 0.00008 0.00000 0.00004 0.00004 2.06449 R4 2.06527 -0.00009 0.00000 -0.00003 -0.00003 2.06524 R5 2.06479 0.00001 0.00000 0.00001 0.00001 2.06480 R6 2.06445 0.00008 0.00000 0.00004 0.00004 2.06449 R7 2.06527 -0.00009 0.00000 -0.00003 -0.00003 2.06524 A1 1.94323 0.00004 0.00000 0.00001 0.00001 1.94324 A2 1.87881 -0.00012 0.00000 0.00248 0.00247 1.88129 A3 1.87429 0.00011 0.00000 -0.00245 -0.00245 1.87184 A4 1.94446 -0.00002 0.00000 0.00133 0.00132 1.94578 A5 1.94320 -0.00002 0.00000 -0.00141 -0.00141 1.94179 A6 1.87644 0.00002 0.00000 0.00003 0.00004 1.87647 A7 1.94323 0.00004 0.00000 0.00001 0.00001 1.94323 A8 1.94445 -0.00002 0.00000 0.00133 0.00132 1.94578 A9 1.94320 -0.00002 0.00000 -0.00141 -0.00141 1.94179 A10 1.87881 -0.00012 0.00000 0.00248 0.00247 1.88129 A11 1.87429 0.00011 0.00000 -0.00245 -0.00245 1.87184 A12 1.87644 0.00002 0.00000 0.00003 0.00004 1.87648 D1 0.95993 0.00037 0.00000 0.00000 0.00000 0.95993 D2 3.05753 0.00023 0.00000 0.00406 0.00406 3.06159 D3 -1.13109 0.00022 0.00000 0.00405 0.00405 -1.12704 D4 3.05753 0.00023 0.00000 0.00406 0.00406 3.06159 D5 -1.12805 0.00009 0.00000 0.00812 0.00812 -1.11993 D6 0.96652 0.00008 0.00000 0.00810 0.00810 0.97462 D7 -1.13109 0.00022 0.00000 0.00405 0.00405 -1.12704 D8 0.96652 0.00008 0.00000 0.00811 0.00810 0.97462 D9 3.06109 0.00007 0.00000 0.00809 0.00809 3.06918 Item Value Threshold Converged? Maximum Force 0.000125 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.006338 0.001800 NO RMS Displacement 0.002686 0.001200 NO Predicted change in Energy=-2.629421D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.027142 -0.472706 0.109715 2 6 0 0.005936 -0.001823 1.095135 3 6 0 1.425658 0.001822 1.662647 4 1 0 2.128893 0.472707 0.971557 5 1 0 -0.684116 -0.542733 1.746874 6 1 0 -0.377910 1.015090 0.981405 7 1 0 1.476307 0.542734 2.610469 8 1 0 1.782135 -1.015090 1.844850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092647 0.000000 3 C 2.178854 1.528953 0.000000 4 H 2.507003 2.178852 1.092647 0.000000 5 H 1.765448 1.092483 2.180546 3.089539 0.000000 6 H 1.759664 1.092879 2.177995 2.564827 1.762531 7 H 3.089539 2.180544 1.092482 1.765448 2.567384 8 H 2.564832 2.177997 1.092878 1.759665 2.512989 6 7 8 6 H 0.000000 7 H 2.512984 0.000000 8 H 3.087550 1.762532 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7081453 19.9607815 19.9453246 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.2030171458 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000227 -0.000852 0.000567 Rot= 1.000000 0.000071 0.000000 -0.000178 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8583071896 A.U. after 6 cycles NFock= 6 Conv=0.31D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000134060 -0.000698356 0.000338482 2 6 0.000132750 0.001061412 -0.000339292 3 6 0.000137740 -0.001061412 -0.000337383 4 1 -0.000136250 0.000698387 0.000337500 5 1 -0.000000313 0.000000499 -0.000000172 6 1 -0.000000437 -0.000000370 0.000000388 7 1 0.000000462 -0.000000528 0.000000035 8 1 0.000000108 0.000000368 0.000000441 ------------------------------------------------------------------- Cartesian Forces: Max 0.001061412 RMS 0.000395769 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000622194 RMS 0.000183462 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 111 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.63D-06 DEPred=-2.63D-06 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 1.90D-02 DXNew= 5.0454D-01 5.6938D-02 Trust test= 9.99D-01 RLast= 1.90D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01406 0.05342 0.05367 0.05389 0.15984 Eigenvalues --- 0.16000 0.16000 0.16000 0.16071 0.16733 Eigenvalues --- 0.28279 0.34629 0.34636 0.34636 0.34636 Eigenvalues --- 0.34642 0.355851000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.40554690D-02 Quartic linear search produced a step of 0.00034. Iteration 1 RMS(Cart)= 0.00000453 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06480 -0.00000 0.00000 -0.00000 -0.00000 2.06480 R2 2.88930 0.00000 -0.00000 0.00000 0.00000 2.88931 R3 2.06449 -0.00000 0.00000 -0.00000 -0.00000 2.06449 R4 2.06524 -0.00000 -0.00000 -0.00000 -0.00000 2.06524 R5 2.06480 -0.00000 0.00000 -0.00000 -0.00000 2.06480 R6 2.06449 -0.00000 0.00000 -0.00000 -0.00000 2.06449 R7 2.06524 -0.00000 -0.00000 -0.00000 -0.00000 2.06524 A1 1.94324 0.00000 0.00000 0.00001 0.00001 1.94324 A2 1.88129 -0.00021 0.00000 -0.00000 -0.00000 1.88129 A3 1.87184 0.00021 -0.00000 -0.00000 -0.00000 1.87184 A4 1.94578 -0.00011 0.00000 0.00000 0.00000 1.94578 A5 1.94179 0.00011 -0.00000 0.00000 0.00000 1.94179 A6 1.87647 -0.00000 0.00000 -0.00001 -0.00001 1.87647 A7 1.94323 0.00000 0.00000 0.00001 0.00001 1.94324 A8 1.94578 -0.00011 0.00000 0.00000 0.00000 1.94578 A9 1.94179 0.00011 -0.00000 0.00000 0.00000 1.94179 A10 1.88129 -0.00021 0.00000 -0.00000 -0.00000 1.88129 A11 1.87184 0.00021 -0.00000 -0.00000 -0.00000 1.87184 A12 1.87648 -0.00000 0.00000 -0.00001 -0.00001 1.87647 D1 0.95993 0.00062 0.00000 0.00000 0.00000 0.95993 D2 3.06159 0.00028 0.00000 0.00000 0.00001 3.06159 D3 -1.12704 0.00028 0.00000 -0.00000 -0.00000 -1.12704 D4 3.06159 0.00028 0.00000 0.00000 0.00001 3.06160 D5 -1.11993 -0.00006 0.00000 0.00001 0.00001 -1.11992 D6 0.97462 -0.00006 0.00000 -0.00000 0.00000 0.97463 D7 -1.12704 0.00028 0.00000 -0.00000 -0.00000 -1.12704 D8 0.97462 -0.00006 0.00000 -0.00000 0.00000 0.97462 D9 3.06918 -0.00006 0.00000 -0.00001 -0.00000 3.06917 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000012 0.001800 YES RMS Displacement 0.000005 0.001200 YES Predicted change in Energy=-1.956606D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0926 -DE/DX = 0.0 ! ! R2 R(2,3) 1.529 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0925 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0929 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0926 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0925 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0929 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.3392 -DE/DX = 0.0 ! ! A2 A(1,2,5) 107.7898 -DE/DX = -0.0002 ! ! A3 A(1,2,6) 107.2484 -DE/DX = 0.0002 ! ! A4 A(3,2,5) 111.4851 -DE/DX = -0.0001 ! ! A5 A(3,2,6) 111.2563 -DE/DX = 0.0001 ! ! A6 A(5,2,6) 107.5141 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.3391 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.4849 -DE/DX = -0.0001 ! ! A9 A(2,3,8) 111.2565 -DE/DX = 0.0001 ! ! A10 A(4,3,7) 107.7898 -DE/DX = -0.0002 ! ! A11 A(4,3,8) 107.2485 -DE/DX = 0.0002 ! ! A12 A(7,3,8) 107.5141 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 54.9998 -DE/DX = 0.0006 ! ! D2 D(1,2,3,7) 175.4161 -DE/DX = 0.0003 ! ! D3 D(1,2,3,8) -64.5747 -DE/DX = 0.0003 ! ! D4 D(5,2,3,4) 175.4163 -DE/DX = 0.0003 ! ! D5 D(5,2,3,7) -64.1674 -DE/DX = -0.0001 ! ! D6 D(5,2,3,8) 55.8418 -DE/DX = -0.0001 ! ! D7 D(6,2,3,4) -64.5746 -DE/DX = 0.0003 ! ! D8 D(6,2,3,7) 55.8417 -DE/DX = -0.0001 ! ! D9 D(6,2,3,8) 175.8509 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00072067 RMS(Int)= 0.00126638 Iteration 2 RMS(Cart)= 0.00000147 RMS(Int)= 0.00126638 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126638 Iteration 1 RMS(Cart)= 0.00042471 RMS(Int)= 0.00074600 Iteration 2 RMS(Cart)= 0.00025031 RMS(Int)= 0.00083139 Iteration 3 RMS(Cart)= 0.00014751 RMS(Int)= 0.00094695 Iteration 4 RMS(Cart)= 0.00008693 RMS(Int)= 0.00103034 Iteration 5 RMS(Cart)= 0.00005122 RMS(Int)= 0.00108349 Iteration 6 RMS(Cart)= 0.00003018 RMS(Int)= 0.00111599 Iteration 7 RMS(Cart)= 0.00001778 RMS(Int)= 0.00113551 Iteration 8 RMS(Cart)= 0.00001048 RMS(Int)= 0.00114713 Iteration 9 RMS(Cart)= 0.00000617 RMS(Int)= 0.00115402 Iteration 10 RMS(Cart)= 0.00000364 RMS(Int)= 0.00115810 Iteration 11 RMS(Cart)= 0.00000214 RMS(Int)= 0.00116050 Iteration 12 RMS(Cart)= 0.00000126 RMS(Int)= 0.00116192 Iteration 13 RMS(Cart)= 0.00000074 RMS(Int)= 0.00116276 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.028256 -0.475029 0.110744 2 6 0 0.006189 -0.000763 1.094494 3 6 0 1.425917 0.000762 1.662008 4 1 0 2.128991 0.475030 0.973070 5 1 0 -0.683200 -0.541801 1.746826 6 1 0 -0.377971 1.016065 0.981062 7 1 0 1.475676 0.541803 2.609803 8 1 0 1.782415 -1.016064 1.844644 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092647 0.000000 3 C 2.178857 1.528955 0.000000 4 H 2.509967 2.178855 1.092647 0.000000 5 H 1.763569 1.092483 2.179437 3.088861 0.000000 6 H 1.761566 1.092878 2.179114 2.564691 1.762528 7 H 3.088860 2.179434 1.092482 1.763568 2.565088 8 H 2.564695 2.179116 1.092878 1.761567 2.512718 6 7 8 6 H 0.000000 7 H 2.512713 0.000000 8 H 3.089108 1.762529 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7080010 19.9556983 19.9502727 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.2029613902 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000269 0.000989 -0.000672 Rot= 1.000000 -0.000083 -0.000000 0.000206 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8583171314 A.U. after 6 cycles NFock= 6 Conv=0.30D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000098459 -0.000399923 0.000183663 2 6 0.000070585 0.000411748 -0.000167367 3 6 0.000064285 -0.000411756 -0.000169973 4 1 -0.000055336 0.000399959 0.000200809 5 1 -0.000092279 0.000095797 0.000110412 6 1 0.000127307 -0.000060292 -0.000123621 7 1 -0.000009150 -0.000095826 0.000143536 8 1 -0.000006953 0.000060293 -0.000177459 ------------------------------------------------------------------- Cartesian Forces: Max 0.000411756 RMS 0.000198102 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000313899 RMS 0.000113513 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 112 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01405 0.05358 0.05367 0.05373 0.15987 Eigenvalues --- 0.16000 0.16000 0.16000 0.16071 0.16733 Eigenvalues --- 0.28279 0.34629 0.34636 0.34636 0.34636 Eigenvalues --- 0.34642 0.355851000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.24744749D-06 EMin= 1.40524819D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00268351 RMS(Int)= 0.00000575 Iteration 2 RMS(Cart)= 0.00000567 RMS(Int)= 0.00000128 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000128 Iteration 1 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06480 0.00001 0.00000 0.00001 0.00001 2.06481 R2 2.88931 -0.00001 0.00000 -0.00007 -0.00007 2.88923 R3 2.06449 0.00008 0.00000 0.00004 0.00004 2.06453 R4 2.06524 -0.00009 0.00000 -0.00003 -0.00003 2.06521 R5 2.06480 0.00001 0.00000 0.00001 0.00001 2.06481 R6 2.06449 0.00008 0.00000 0.00004 0.00004 2.06453 R7 2.06524 -0.00009 0.00000 -0.00003 -0.00003 2.06521 A1 1.94324 0.00004 0.00000 0.00001 0.00001 1.94325 A2 1.87837 -0.00010 0.00000 0.00247 0.00247 1.88084 A3 1.87478 0.00009 0.00000 -0.00245 -0.00245 1.87233 A4 1.94422 -0.00001 0.00000 0.00133 0.00133 1.94555 A5 1.94335 -0.00003 0.00000 -0.00140 -0.00140 1.94195 A6 1.87647 0.00002 0.00000 0.00003 0.00003 1.87650 A7 1.94324 0.00004 0.00000 0.00001 0.00001 1.94325 A8 1.94422 -0.00001 0.00000 0.00133 0.00133 1.94555 A9 1.94335 -0.00003 0.00000 -0.00140 -0.00140 1.94195 A10 1.87837 -0.00010 0.00000 0.00247 0.00247 1.88084 A11 1.87478 0.00009 0.00000 -0.00245 -0.00245 1.87233 A12 1.87647 0.00002 0.00000 0.00003 0.00003 1.87650 D1 0.96865 0.00031 0.00000 0.00000 0.00000 0.96865 D2 3.06554 0.00020 0.00000 0.00405 0.00406 3.06960 D3 -1.12309 0.00020 0.00000 0.00404 0.00404 -1.11905 D4 3.06554 0.00020 0.00000 0.00405 0.00406 3.06960 D5 -1.12075 0.00010 0.00000 0.00811 0.00811 -1.11264 D6 0.97380 0.00009 0.00000 0.00810 0.00810 0.98190 D7 -1.12309 0.00020 0.00000 0.00404 0.00404 -1.11904 D8 0.97380 0.00009 0.00000 0.00810 0.00810 0.98190 D9 3.06836 0.00008 0.00000 0.00809 0.00808 3.07644 Item Value Threshold Converged? Maximum Force 0.000125 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.006329 0.001800 NO RMS Displacement 0.002684 0.001200 NO Predicted change in Energy=-2.626696D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.027942 -0.476414 0.111501 2 6 0 0.005991 -0.001674 1.095045 3 6 0 1.425681 0.001673 1.662543 4 1 0 2.128241 0.476415 0.973401 5 1 0 -0.684716 -0.539422 1.748739 6 1 0 -0.376442 1.015364 0.977894 7 1 0 1.475457 0.539424 2.612233 8 1 0 1.783492 -1.015364 1.841295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092652 0.000000 3 C 2.178834 1.528916 0.000000 4 H 2.509957 2.178833 1.092652 0.000000 5 H 1.765183 1.092504 2.180364 3.089628 0.000000 6 H 1.759970 1.092861 2.178063 2.562016 1.762553 7 H 3.089627 2.180362 1.092504 1.765182 2.564347 8 H 2.562020 2.178065 1.092861 1.759970 2.515380 6 7 8 6 H 0.000000 7 H 2.515375 0.000000 8 H 3.087820 1.762553 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7063497 19.9609521 19.9469434 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.2034460310 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000228 -0.000850 0.000571 Rot= 1.000000 0.000071 0.000000 -0.000177 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8583197563 A.U. after 6 cycles NFock= 6 Conv=0.31D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000122007 -0.000628144 0.000307678 2 6 0.000120784 0.000954730 -0.000308425 3 6 0.000125133 -0.000954730 -0.000306776 4 1 -0.000123752 0.000628190 0.000306879 5 1 -0.000000293 0.000000482 -0.000000167 6 1 -0.000000411 -0.000000360 0.000000381 7 1 0.000000444 -0.000000526 0.000000031 8 1 0.000000102 0.000000358 0.000000398 ------------------------------------------------------------------- Cartesian Forces: Max 0.000954730 RMS 0.000356530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000560933 RMS 0.000165399 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 112 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.62D-06 DEPred=-2.63D-06 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 1.90D-02 DXNew= 5.0454D-01 5.6886D-02 Trust test= 9.99D-01 RLast= 1.90D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01407 0.05344 0.05367 0.05387 0.15985 Eigenvalues --- 0.16000 0.16000 0.16000 0.16072 0.16733 Eigenvalues --- 0.28280 0.34629 0.34636 0.34636 0.34636 Eigenvalues --- 0.34642 0.355841000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.40657221D-02 Quartic linear search produced a step of 0.00035. Iteration 1 RMS(Cart)= 0.00000427 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06481 -0.00000 0.00000 -0.00000 -0.00000 2.06481 R2 2.88923 0.00000 -0.00000 0.00000 0.00000 2.88924 R3 2.06453 -0.00000 0.00000 -0.00000 -0.00000 2.06453 R4 2.06521 -0.00000 -0.00000 -0.00000 -0.00000 2.06521 R5 2.06481 -0.00000 0.00000 -0.00000 -0.00000 2.06481 R6 2.06453 -0.00000 0.00000 -0.00000 -0.00000 2.06453 R7 2.06521 -0.00000 -0.00000 -0.00000 -0.00000 2.06521 A1 1.94325 0.00000 0.00000 0.00001 0.00001 1.94325 A2 1.88084 -0.00019 0.00000 -0.00000 -0.00000 1.88084 A3 1.87233 0.00019 -0.00000 -0.00000 -0.00000 1.87232 A4 1.94555 -0.00010 0.00000 0.00000 0.00000 1.94555 A5 1.94195 0.00010 -0.00000 0.00000 0.00000 1.94195 A6 1.87650 -0.00000 0.00000 -0.00001 -0.00001 1.87650 A7 1.94325 0.00000 0.00000 0.00001 0.00001 1.94325 A8 1.94555 -0.00010 0.00000 0.00000 0.00000 1.94555 A9 1.94195 0.00010 -0.00000 0.00000 0.00000 1.94195 A10 1.88084 -0.00019 0.00000 -0.00000 -0.00000 1.88084 A11 1.87233 0.00019 -0.00000 -0.00000 -0.00000 1.87233 A12 1.87650 -0.00000 0.00000 -0.00001 -0.00001 1.87650 D1 0.96865 0.00056 0.00000 0.00000 0.00000 0.96866 D2 3.06960 0.00025 0.00000 0.00000 0.00001 3.06960 D3 -1.11905 0.00025 0.00000 -0.00000 -0.00000 -1.11905 D4 3.06960 0.00025 0.00000 0.00000 0.00001 3.06961 D5 -1.11264 -0.00005 0.00000 0.00001 0.00001 -1.11263 D6 0.98190 -0.00005 0.00000 -0.00000 0.00000 0.98190 D7 -1.11904 0.00025 0.00000 -0.00000 -0.00000 -1.11904 D8 0.98190 -0.00005 0.00000 -0.00000 0.00000 0.98190 D9 3.07644 -0.00005 0.00000 -0.00001 -0.00000 3.07644 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000011 0.001800 YES RMS Displacement 0.000004 0.001200 YES Predicted change in Energy=-1.765700D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0927 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5289 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0925 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0929 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0927 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0925 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0929 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.3399 -DE/DX = 0.0 ! ! A2 A(1,2,5) 107.7643 -DE/DX = -0.0002 ! ! A3 A(1,2,6) 107.2763 -DE/DX = 0.0002 ! ! A4 A(3,2,5) 111.4718 -DE/DX = -0.0001 ! ! A5 A(3,2,6) 111.2655 -DE/DX = 0.0001 ! ! A6 A(5,2,6) 107.5157 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.3398 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.4716 -DE/DX = -0.0001 ! ! A9 A(2,3,8) 111.2656 -DE/DX = 0.0001 ! ! A10 A(4,3,7) 107.7643 -DE/DX = -0.0002 ! ! A11 A(4,3,8) 107.2764 -DE/DX = 0.0002 ! ! A12 A(7,3,8) 107.5158 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 55.4998 -DE/DX = 0.0006 ! ! D2 D(1,2,3,7) 175.8749 -DE/DX = 0.0003 ! ! D3 D(1,2,3,8) -64.1166 -DE/DX = 0.0003 ! ! D4 D(5,2,3,4) 175.8751 -DE/DX = 0.0003 ! ! D5 D(5,2,3,7) -63.7498 -DE/DX = -0.0001 ! ! D6 D(5,2,3,8) 56.2587 -DE/DX = -0.0001 ! ! D7 D(6,2,3,4) -64.1164 -DE/DX = 0.0003 ! ! D8 D(6,2,3,7) 56.2587 -DE/DX = -0.0001 ! ! D9 D(6,2,3,8) 176.2672 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00072134 RMS(Int)= 0.00126638 Iteration 2 RMS(Cart)= 0.00000146 RMS(Int)= 0.00126638 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126638 Iteration 1 RMS(Cart)= 0.00042511 RMS(Int)= 0.00074600 Iteration 2 RMS(Cart)= 0.00025055 RMS(Int)= 0.00083140 Iteration 3 RMS(Cart)= 0.00014765 RMS(Int)= 0.00094696 Iteration 4 RMS(Cart)= 0.00008701 RMS(Int)= 0.00103034 Iteration 5 RMS(Cart)= 0.00005127 RMS(Int)= 0.00108350 Iteration 6 RMS(Cart)= 0.00003021 RMS(Int)= 0.00111600 Iteration 7 RMS(Cart)= 0.00001780 RMS(Int)= 0.00113552 Iteration 8 RMS(Cart)= 0.00001049 RMS(Int)= 0.00114714 Iteration 9 RMS(Cart)= 0.00000618 RMS(Int)= 0.00115403 Iteration 10 RMS(Cart)= 0.00000364 RMS(Int)= 0.00115811 Iteration 11 RMS(Cart)= 0.00000215 RMS(Int)= 0.00116051 Iteration 12 RMS(Cart)= 0.00000126 RMS(Int)= 0.00116193 Iteration 13 RMS(Cart)= 0.00000075 RMS(Int)= 0.00116277 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.029064 -0.478732 0.112539 2 6 0 0.006246 -0.000616 1.094398 3 6 0 1.425941 0.000615 1.661899 4 1 0 2.128339 0.478733 0.974927 5 1 0 -0.683793 -0.538493 1.748690 6 1 0 -0.376504 1.016336 0.977548 7 1 0 1.474821 0.538495 2.611562 8 1 0 1.783775 -1.016336 1.841087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092653 0.000000 3 C 2.178837 1.528919 0.000000 4 H 2.512935 2.178836 1.092652 0.000000 5 H 1.763302 1.092504 2.179254 3.088939 0.000000 6 H 1.761870 1.092860 2.179182 2.561887 1.762550 7 H 3.088939 2.179252 1.092504 1.763301 2.562043 8 H 2.561891 2.179183 1.092860 1.761871 2.515107 6 7 8 6 H 0.000000 7 H 2.515102 0.000000 8 H 3.089379 1.762550 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7062477 19.9558381 19.9519223 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.2033931290 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000271 0.000986 -0.000678 Rot= 1.000000 -0.000082 -0.000000 0.000206 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8583283961 A.U. after 6 cycles NFock= 6 Conv=0.30D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000086017 -0.000330346 0.000151374 2 6 0.000057534 0.000306076 -0.000135274 3 6 0.000051615 -0.000306085 -0.000137728 4 1 -0.000042093 0.000330398 0.000168843 5 1 -0.000092153 0.000096344 0.000110130 6 1 0.000127119 -0.000060886 -0.000123404 7 1 -0.000009045 -0.000096388 0.000143251 8 1 -0.000006959 0.000060886 -0.000177192 ------------------------------------------------------------------- Cartesian Forces: Max 0.000330398 RMS 0.000163241 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000252549 RMS 0.000099324 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 113 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01406 0.05361 0.05368 0.05371 0.15987 Eigenvalues --- 0.16000 0.16000 0.16000 0.16072 0.16733 Eigenvalues --- 0.28280 0.34629 0.34636 0.34636 0.34636 Eigenvalues --- 0.34642 0.355841000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.24321963D-06 EMin= 1.40627006D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00268202 RMS(Int)= 0.00000575 Iteration 2 RMS(Cart)= 0.00000566 RMS(Int)= 0.00000128 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000128 Iteration 1 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06481 0.00001 0.00000 0.00001 0.00001 2.06482 R2 2.88924 -0.00001 0.00000 -0.00007 -0.00007 2.88917 R3 2.06453 0.00008 0.00000 0.00004 0.00004 2.06457 R4 2.06521 -0.00009 0.00000 -0.00003 -0.00003 2.06517 R5 2.06481 0.00001 0.00000 0.00001 0.00001 2.06482 R6 2.06453 0.00008 0.00000 0.00004 0.00004 2.06457 R7 2.06521 -0.00009 0.00000 -0.00003 -0.00003 2.06517 A1 1.94325 0.00004 0.00000 0.00002 0.00001 1.94326 A2 1.87792 -0.00008 0.00000 0.00247 0.00247 1.88039 A3 1.87526 0.00007 0.00000 -0.00245 -0.00245 1.87281 A4 1.94399 0.00000 0.00000 0.00133 0.00133 1.94532 A5 1.94351 -0.00004 0.00000 -0.00140 -0.00140 1.94211 A6 1.87650 0.00002 0.00000 0.00003 0.00003 1.87653 A7 1.94325 0.00004 0.00000 0.00002 0.00001 1.94326 A8 1.94399 0.00000 0.00000 0.00133 0.00133 1.94531 A9 1.94351 -0.00004 0.00000 -0.00140 -0.00140 1.94211 A10 1.87792 -0.00008 0.00000 0.00247 0.00247 1.88039 A11 1.87526 0.00007 0.00000 -0.00245 -0.00245 1.87281 A12 1.87650 0.00002 0.00000 0.00003 0.00003 1.87653 D1 0.97738 0.00025 0.00000 0.00000 0.00000 0.97738 D2 3.07355 0.00018 0.00000 0.00405 0.00405 3.07760 D3 -1.11509 0.00017 0.00000 0.00404 0.00404 -1.11105 D4 3.07355 0.00018 0.00000 0.00405 0.00405 3.07761 D5 -1.11346 0.00010 0.00000 0.00810 0.00810 -1.10536 D6 0.98108 0.00009 0.00000 0.00809 0.00809 0.98917 D7 -1.11509 0.00017 0.00000 0.00404 0.00404 -1.11105 D8 0.98108 0.00009 0.00000 0.00809 0.00809 0.98917 D9 3.07562 0.00009 0.00000 0.00808 0.00808 3.08370 Item Value Threshold Converged? Maximum Force 0.000125 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.006320 0.001800 NO RMS Displacement 0.002683 0.001200 NO Predicted change in Energy=-2.624259D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.028753 -0.480113 0.113299 2 6 0 0.006045 -0.001524 1.094952 3 6 0 1.425705 0.001524 1.662438 4 1 0 2.127590 0.480113 0.975263 5 1 0 -0.685312 -0.536106 1.750588 6 1 0 -0.374979 1.015623 0.974384 7 1 0 1.474613 0.536107 2.613984 8 1 0 1.784851 -1.015623 1.837743 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092657 0.000000 3 C 2.178820 1.528883 0.000000 4 H 2.512933 2.178819 1.092657 0.000000 5 H 1.764914 1.092525 2.180185 3.089700 0.000000 6 H 1.760274 1.092843 2.178137 2.559223 1.762573 7 H 3.089699 2.180183 1.092525 1.764914 2.561322 8 H 2.559227 2.178138 1.092843 1.760275 2.517784 6 7 8 6 H 0.000000 7 H 2.517780 0.000000 8 H 3.088076 1.762573 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7047422 19.9610170 19.9484813 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.2038302064 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000229 -0.000847 0.000574 Rot= 1.000000 0.000071 0.000000 -0.000177 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8583310187 A.U. after 6 cycles NFock= 6 Conv=0.31D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000109637 -0.000557896 0.000276156 2 6 0.000108489 0.000847992 -0.000276845 3 6 0.000112272 -0.000847993 -0.000275424 4 1 -0.000110988 0.000557957 0.000275518 5 1 -0.000000274 0.000000466 -0.000000161 6 1 -0.000000384 -0.000000350 0.000000374 7 1 0.000000427 -0.000000524 0.000000027 8 1 0.000000095 0.000000348 0.000000356 ------------------------------------------------------------------- Cartesian Forces: Max 0.000847993 RMS 0.000317158 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000499370 RMS 0.000147247 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 113 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.62D-06 DEPred=-2.62D-06 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 1.89D-02 DXNew= 5.0454D-01 5.6839D-02 Trust test= 9.99D-01 RLast= 1.89D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01408 0.05347 0.05368 0.05385 0.15985 Eigenvalues --- 0.16000 0.16000 0.16000 0.16073 0.16733 Eigenvalues --- 0.28281 0.34629 0.34636 0.34636 0.34636 Eigenvalues --- 0.34643 0.355831000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.40750109D-02 Quartic linear search produced a step of 0.00036. Iteration 1 RMS(Cart)= 0.00000402 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06482 -0.00000 0.00000 -0.00000 -0.00000 2.06482 R2 2.88917 0.00000 -0.00000 0.00000 0.00000 2.88918 R3 2.06457 -0.00000 0.00000 -0.00000 -0.00000 2.06457 R4 2.06517 -0.00000 -0.00000 -0.00000 -0.00000 2.06517 R5 2.06482 -0.00000 0.00000 -0.00000 -0.00000 2.06482 R6 2.06457 -0.00000 0.00000 -0.00000 -0.00000 2.06457 R7 2.06517 -0.00000 -0.00000 -0.00000 -0.00000 2.06517 A1 1.94326 0.00000 0.00000 0.00000 0.00000 1.94327 A2 1.88039 -0.00017 0.00000 -0.00000 -0.00000 1.88039 A3 1.87281 0.00017 -0.00000 -0.00000 -0.00000 1.87281 A4 1.94532 -0.00009 0.00000 0.00000 0.00000 1.94532 A5 1.94211 0.00009 -0.00000 0.00000 0.00000 1.94211 A6 1.87653 -0.00000 0.00000 -0.00001 -0.00001 1.87652 A7 1.94326 0.00000 0.00000 0.00000 0.00000 1.94327 A8 1.94531 -0.00009 0.00000 0.00000 0.00000 1.94532 A9 1.94211 0.00009 -0.00000 0.00000 0.00000 1.94211 A10 1.88039 -0.00017 0.00000 -0.00000 -0.00000 1.88039 A11 1.87281 0.00017 -0.00000 -0.00000 -0.00000 1.87281 A12 1.87653 -0.00000 0.00000 -0.00001 -0.00001 1.87652 D1 0.97738 0.00050 0.00000 0.00000 0.00000 0.97738 D2 3.07760 0.00023 0.00000 0.00000 0.00001 3.07761 D3 -1.11105 0.00023 0.00000 -0.00000 -0.00000 -1.11105 D4 3.07761 0.00023 0.00000 0.00000 0.00001 3.07761 D5 -1.10536 -0.00005 0.00000 0.00001 0.00001 -1.10535 D6 0.98917 -0.00005 0.00000 -0.00000 0.00000 0.98917 D7 -1.11105 0.00023 0.00000 -0.00000 -0.00000 -1.11105 D8 0.98917 -0.00005 0.00000 -0.00000 0.00000 0.98917 D9 3.08370 -0.00005 0.00000 -0.00001 -0.00000 3.08370 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000010 0.001800 YES RMS Displacement 0.000004 0.001200 YES Predicted change in Energy=-1.573560D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0927 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5289 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0925 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0928 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0927 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0925 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0928 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.3408 -DE/DX = 0.0 ! ! A2 A(1,2,5) 107.7385 -DE/DX = -0.0002 ! ! A3 A(1,2,6) 107.3042 -DE/DX = 0.0002 ! ! A4 A(3,2,5) 111.4585 -DE/DX = -0.0001 ! ! A5 A(3,2,6) 111.2748 -DE/DX = 0.0001 ! ! A6 A(5,2,6) 107.5173 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.3407 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.4583 -DE/DX = -0.0001 ! ! A9 A(2,3,8) 111.2749 -DE/DX = 0.0001 ! ! A10 A(4,3,7) 107.7385 -DE/DX = -0.0002 ! ! A11 A(4,3,8) 107.3043 -DE/DX = 0.0002 ! ! A12 A(7,3,8) 107.5173 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 55.9998 -DE/DX = 0.0005 ! ! D2 D(1,2,3,7) 176.3336 -DE/DX = 0.0002 ! ! D3 D(1,2,3,8) -63.6586 -DE/DX = 0.0002 ! ! D4 D(5,2,3,4) 176.3338 -DE/DX = 0.0002 ! ! D5 D(5,2,3,7) -63.3324 -DE/DX = 0.0 ! ! D6 D(5,2,3,8) 56.6753 -DE/DX = 0.0 ! ! D7 D(6,2,3,4) -63.6585 -DE/DX = 0.0002 ! ! D8 D(6,2,3,7) 56.6753 -DE/DX = 0.0 ! ! D9 D(6,2,3,8) 176.683 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00072203 RMS(Int)= 0.00126639 Iteration 2 RMS(Cart)= 0.00000146 RMS(Int)= 0.00126639 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126639 Iteration 1 RMS(Cart)= 0.00042551 RMS(Int)= 0.00074601 Iteration 2 RMS(Cart)= 0.00025079 RMS(Int)= 0.00083140 Iteration 3 RMS(Cart)= 0.00014779 RMS(Int)= 0.00094696 Iteration 4 RMS(Cart)= 0.00008709 RMS(Int)= 0.00103035 Iteration 5 RMS(Cart)= 0.00005132 RMS(Int)= 0.00108350 Iteration 6 RMS(Cart)= 0.00003024 RMS(Int)= 0.00111600 Iteration 7 RMS(Cart)= 0.00001782 RMS(Int)= 0.00113553 Iteration 8 RMS(Cart)= 0.00001050 RMS(Int)= 0.00114715 Iteration 9 RMS(Cart)= 0.00000619 RMS(Int)= 0.00115404 Iteration 10 RMS(Cart)= 0.00000365 RMS(Int)= 0.00115811 Iteration 11 RMS(Cart)= 0.00000215 RMS(Int)= 0.00116052 Iteration 12 RMS(Cart)= 0.00000127 RMS(Int)= 0.00116194 Iteration 13 RMS(Cart)= 0.00000075 RMS(Int)= 0.00116278 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.029884 -0.482425 0.114346 2 6 0 0.006303 -0.000469 1.094300 3 6 0 1.425968 0.000469 1.661789 4 1 0 2.127688 0.482425 0.976802 5 1 0 -0.684382 -0.535180 1.750540 6 1 0 -0.375042 1.016593 0.974034 7 1 0 1.473973 0.535181 2.613308 8 1 0 1.785138 -1.016593 1.837534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092658 0.000000 3 C 2.178823 1.528886 0.000000 4 H 2.515926 2.178822 1.092658 0.000000 5 H 1.763031 1.092525 2.179075 3.089000 0.000000 6 H 1.762173 1.092842 2.179255 2.559101 1.762570 7 H 3.089000 2.179073 1.092525 1.763031 2.559010 8 H 2.559105 2.179256 1.092842 1.762173 2.517510 6 7 8 6 H 0.000000 7 H 2.517505 0.000000 8 H 3.089637 1.762570 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7046828 19.9558726 19.9534905 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.2037801878 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000273 0.000984 -0.000683 Rot= 1.000000 -0.000082 -0.000000 0.000206 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8583383501 A.U. after 6 cycles NFock= 6 Conv=0.30D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000073258 -0.000260747 0.000118372 2 6 0.000044153 0.000200365 -0.000102469 3 6 0.000038693 -0.000200375 -0.000104738 4 1 -0.000028588 0.000260816 0.000136140 5 1 -0.000092028 0.000096894 0.000109847 6 1 0.000126929 -0.000061477 -0.000123190 7 1 -0.000008939 -0.000096952 0.000142965 8 1 -0.000006961 0.000061476 -0.000176926 ------------------------------------------------------------------- Cartesian Forces: Max 0.000260816 RMS 0.000130703 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000190902 RMS 0.000086545 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 114 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01407 0.05363 0.05368 0.05369 0.15987 Eigenvalues --- 0.16000 0.16000 0.16000 0.16074 0.16733 Eigenvalues --- 0.28281 0.34629 0.34636 0.34636 0.34636 Eigenvalues --- 0.34643 0.355831000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.23957492D-06 EMin= 1.40719556D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00268079 RMS(Int)= 0.00000574 Iteration 2 RMS(Cart)= 0.00000565 RMS(Int)= 0.00000128 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000128 Iteration 1 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06482 0.00001 0.00000 0.00001 0.00001 2.06483 R2 2.88918 -0.00001 0.00000 -0.00006 -0.00006 2.88912 R3 2.06457 0.00008 0.00000 0.00004 0.00004 2.06461 R4 2.06517 -0.00009 0.00000 -0.00003 -0.00003 2.06514 R5 2.06482 0.00001 0.00000 0.00001 0.00001 2.06483 R6 2.06457 0.00008 0.00000 0.00004 0.00004 2.06461 R7 2.06517 -0.00009 0.00000 -0.00003 -0.00003 2.06514 A1 1.94326 0.00004 0.00000 0.00002 0.00002 1.94328 A2 1.87747 -0.00006 0.00000 0.00247 0.00247 1.87994 A3 1.87575 0.00005 0.00000 -0.00245 -0.00245 1.87330 A4 1.94376 0.00001 0.00000 0.00133 0.00133 1.94509 A5 1.94367 -0.00005 0.00000 -0.00140 -0.00140 1.94228 A6 1.87653 0.00002 0.00000 0.00003 0.00003 1.87655 A7 1.94326 0.00004 0.00000 0.00002 0.00002 1.94328 A8 1.94376 0.00001 0.00000 0.00133 0.00133 1.94508 A9 1.94368 -0.00005 0.00000 -0.00140 -0.00140 1.94228 A10 1.87747 -0.00006 0.00000 0.00247 0.00247 1.87994 A11 1.87575 0.00005 0.00000 -0.00245 -0.00245 1.87330 A12 1.87653 0.00002 0.00000 0.00003 0.00003 1.87656 D1 0.98611 0.00019 0.00000 0.00000 0.00000 0.98611 D2 3.08156 0.00015 0.00000 0.00405 0.00405 3.08561 D3 -1.10710 0.00014 0.00000 0.00404 0.00404 -1.10306 D4 3.08156 0.00015 0.00000 0.00405 0.00405 3.08561 D5 -1.10618 0.00011 0.00000 0.00810 0.00810 -1.09808 D6 0.98835 0.00010 0.00000 0.00808 0.00808 0.99644 D7 -1.10710 0.00014 0.00000 0.00404 0.00404 -1.10306 D8 0.98835 0.00010 0.00000 0.00808 0.00808 0.99644 D9 3.08288 0.00009 0.00000 0.00807 0.00807 3.09095 Item Value Threshold Converged? Maximum Force 0.000125 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.006311 0.001800 NO RMS Displacement 0.002681 0.001200 NO Predicted change in Energy=-2.622111D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.029576 -0.483801 0.115109 2 6 0 0.006099 -0.001375 1.094856 3 6 0 1.425732 0.001375 1.662332 4 1 0 2.126938 0.483802 0.977143 5 1 0 -0.685903 -0.532784 1.752424 6 1 0 -0.373520 1.015867 0.970873 7 1 0 1.473776 0.532785 2.615721 8 1 0 1.786214 -1.015867 1.834194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092662 0.000000 3 C 2.178811 1.528855 0.000000 4 H 2.515932 2.178810 1.092662 0.000000 5 H 1.764642 1.092546 2.180010 3.089754 0.000000 6 H 1.760578 1.092824 2.178215 2.556448 1.762591 7 H 3.089754 2.180009 1.092546 1.764642 2.558307 8 H 2.556451 2.178216 1.092824 1.760578 2.520202 6 7 8 6 H 0.000000 7 H 2.520198 0.000000 8 H 3.088320 1.762591 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7033237 19.9609765 19.9499375 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.2041695328 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000230 -0.000845 0.000577 Rot= 1.000000 0.000071 0.000000 -0.000176 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8583409707 A.U. after 6 cycles NFock= 6 Conv=0.30D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000096957 -0.000487655 0.000243930 2 6 0.000095871 0.000741262 -0.000244567 3 6 0.000099164 -0.000741263 -0.000243344 4 1 -0.000097965 0.000487730 0.000243433 5 1 -0.000000254 0.000000451 -0.000000155 6 1 -0.000000357 -0.000000340 0.000000367 7 1 0.000000410 -0.000000523 0.000000022 8 1 0.000000087 0.000000338 0.000000314 ------------------------------------------------------------------- Cartesian Forces: Max 0.000741263 RMS 0.000277672 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000437537 RMS 0.000129015 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 114 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.62D-06 DEPred=-2.62D-06 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 1.89D-02 DXNew= 5.0454D-01 5.6797D-02 Trust test= 9.99D-01 RLast= 1.89D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01408 0.05349 0.05368 0.05383 0.15985 Eigenvalues --- 0.16000 0.16000 0.16000 0.16075 0.16733 Eigenvalues --- 0.28281 0.34629 0.34636 0.34636 0.34636 Eigenvalues --- 0.34643 0.355821000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.40833307D-02 Quartic linear search produced a step of 0.00036. Iteration 1 RMS(Cart)= 0.00000377 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06483 -0.00000 0.00000 -0.00000 -0.00000 2.06483 R2 2.88912 0.00000 -0.00000 0.00000 0.00000 2.88912 R3 2.06461 -0.00000 0.00000 -0.00000 -0.00000 2.06461 R4 2.06514 -0.00000 -0.00000 -0.00000 -0.00000 2.06514 R5 2.06483 -0.00000 0.00000 -0.00000 -0.00000 2.06483 R6 2.06461 -0.00000 0.00000 -0.00000 -0.00000 2.06461 R7 2.06514 -0.00000 -0.00000 -0.00000 -0.00000 2.06514 A1 1.94328 0.00000 0.00000 0.00000 0.00000 1.94329 A2 1.87994 -0.00015 0.00000 -0.00000 -0.00000 1.87994 A3 1.87330 0.00015 -0.00000 -0.00000 -0.00000 1.87330 A4 1.94509 -0.00008 0.00000 0.00000 0.00000 1.94509 A5 1.94228 0.00008 -0.00000 0.00000 0.00000 1.94228 A6 1.87655 -0.00000 0.00000 -0.00001 -0.00001 1.87655 A7 1.94328 0.00000 0.00000 0.00000 0.00000 1.94328 A8 1.94508 -0.00008 0.00000 0.00000 0.00000 1.94508 A9 1.94228 0.00008 -0.00000 0.00000 0.00000 1.94228 A10 1.87994 -0.00015 0.00000 -0.00000 -0.00000 1.87994 A11 1.87330 0.00015 -0.00000 -0.00000 -0.00000 1.87330 A12 1.87656 -0.00000 0.00000 -0.00001 -0.00001 1.87655 D1 0.98611 0.00044 0.00000 0.00000 0.00000 0.98611 D2 3.08561 0.00020 0.00000 0.00000 0.00000 3.08561 D3 -1.10306 0.00020 0.00000 -0.00000 -0.00000 -1.10306 D4 3.08561 0.00020 0.00000 0.00000 0.00000 3.08561 D5 -1.09808 -0.00004 0.00000 0.00001 0.00001 -1.09807 D6 0.99644 -0.00004 0.00000 -0.00000 0.00000 0.99644 D7 -1.10306 0.00020 0.00000 -0.00000 -0.00000 -1.10306 D8 0.99644 -0.00004 0.00000 -0.00000 0.00000 0.99644 D9 3.09095 -0.00004 0.00000 -0.00001 -0.00000 3.09095 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000009 0.001800 YES RMS Displacement 0.000004 0.001200 YES Predicted change in Energy=-1.380302D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0927 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5289 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0925 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0928 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0927 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0925 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0928 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.3418 -DE/DX = 0.0 ! ! A2 A(1,2,5) 107.7125 -DE/DX = -0.0001 ! ! A3 A(1,2,6) 107.3321 -DE/DX = 0.0001 ! ! A4 A(3,2,5) 111.4452 -DE/DX = -0.0001 ! ! A5 A(3,2,6) 111.2842 -DE/DX = 0.0001 ! ! A6 A(5,2,6) 107.5187 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.3418 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.445 -DE/DX = -0.0001 ! ! A9 A(2,3,8) 111.2843 -DE/DX = 0.0001 ! ! A10 A(4,3,7) 107.7125 -DE/DX = -0.0001 ! ! A11 A(4,3,8) 107.3321 -DE/DX = 0.0001 ! ! A12 A(7,3,8) 107.5187 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 56.4998 -DE/DX = 0.0004 ! ! D2 D(1,2,3,7) 176.7922 -DE/DX = 0.0002 ! ! D3 D(1,2,3,8) -63.2009 -DE/DX = 0.0002 ! ! D4 D(5,2,3,4) 176.7923 -DE/DX = 0.0002 ! ! D5 D(5,2,3,7) -62.9153 -DE/DX = 0.0 ! ! D6 D(5,2,3,8) 57.0916 -DE/DX = 0.0 ! ! D7 D(6,2,3,4) -63.2008 -DE/DX = 0.0002 ! ! D8 D(6,2,3,7) 57.0915 -DE/DX = 0.0 ! ! D9 D(6,2,3,8) 177.0985 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00072271 RMS(Int)= 0.00126639 Iteration 2 RMS(Cart)= 0.00000146 RMS(Int)= 0.00126639 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126639 Iteration 1 RMS(Cart)= 0.00042592 RMS(Int)= 0.00074601 Iteration 2 RMS(Cart)= 0.00025103 RMS(Int)= 0.00083140 Iteration 3 RMS(Cart)= 0.00014794 RMS(Int)= 0.00094696 Iteration 4 RMS(Cart)= 0.00008718 RMS(Int)= 0.00103035 Iteration 5 RMS(Cart)= 0.00005137 RMS(Int)= 0.00108351 Iteration 6 RMS(Cart)= 0.00003027 RMS(Int)= 0.00111601 Iteration 7 RMS(Cart)= 0.00001784 RMS(Int)= 0.00113553 Iteration 8 RMS(Cart)= 0.00001051 RMS(Int)= 0.00114715 Iteration 9 RMS(Cart)= 0.00000619 RMS(Int)= 0.00115404 Iteration 10 RMS(Cart)= 0.00000365 RMS(Int)= 0.00115812 Iteration 11 RMS(Cart)= 0.00000215 RMS(Int)= 0.00116052 Iteration 12 RMS(Cart)= 0.00000127 RMS(Int)= 0.00116194 Iteration 13 RMS(Cart)= 0.00000075 RMS(Int)= 0.00116278 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.030716 -0.486108 0.116166 2 6 0 0.006359 -0.000322 1.094199 3 6 0 1.425997 0.000322 1.661677 4 1 0 2.127036 0.486108 0.978694 5 1 0 -0.684966 -0.531860 1.752374 6 1 0 -0.373585 1.016835 0.970519 7 1 0 1.473131 0.531862 2.615040 8 1 0 1.786505 -1.016835 1.833983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092662 0.000000 3 C 2.178815 1.528857 0.000000 4 H 2.518939 2.178814 1.092662 0.000000 5 H 1.762758 1.092546 2.178900 3.089044 0.000000 6 H 1.762475 1.092824 2.179333 2.556334 1.762587 7 H 3.089044 2.178898 1.092546 1.762757 2.555989 8 H 2.556337 2.179334 1.092824 1.762475 2.519926 6 7 8 6 H 0.000000 7 H 2.519922 0.000000 8 H 3.089882 1.762587 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7033070 19.9558021 19.9549766 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.2041224264 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000275 0.000982 -0.000688 Rot= 1.000000 -0.000082 -0.000000 0.000205 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8583469880 A.U. after 5 cycles NFock= 5 Conv=0.99D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000060187 -0.000191192 0.000084627 2 6 0.000030408 0.000094697 -0.000068936 3 6 0.000025533 -0.000094707 -0.000070971 4 1 -0.000014797 0.000191275 0.000102683 5 1 -0.000091904 0.000097444 0.000109559 6 1 0.000126732 -0.000062052 -0.000122981 7 1 -0.000008829 -0.000097515 0.000142676 8 1 -0.000006955 0.000062051 -0.000176657 ------------------------------------------------------------------- Cartesian Forces: Max 0.000191275 RMS 0.000102880 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000128990 RMS 0.000075957 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 115 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01408 0.05365 0.05367 0.05369 0.15988 Eigenvalues --- 0.16000 0.16000 0.16000 0.16075 0.16733 Eigenvalues --- 0.28281 0.34629 0.34636 0.34636 0.34636 Eigenvalues --- 0.34643 0.355821000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.23641607D-06 EMin= 1.40802422D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00267979 RMS(Int)= 0.00000574 Iteration 2 RMS(Cart)= 0.00000565 RMS(Int)= 0.00000128 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000128 Iteration 1 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06483 0.00001 0.00000 0.00001 0.00001 2.06484 R2 2.88912 -0.00001 0.00000 -0.00005 -0.00005 2.88907 R3 2.06461 0.00008 0.00000 0.00004 0.00004 2.06465 R4 2.06514 -0.00009 0.00000 -0.00003 -0.00003 2.06510 R5 2.06483 0.00001 0.00000 0.00001 0.00001 2.06484 R6 2.06461 0.00008 0.00000 0.00004 0.00004 2.06465 R7 2.06514 -0.00009 0.00000 -0.00003 -0.00003 2.06510 A1 1.94328 0.00004 0.00000 0.00002 0.00002 1.94330 A2 1.87702 -0.00004 0.00000 0.00247 0.00246 1.87948 A3 1.87623 0.00003 0.00000 -0.00245 -0.00245 1.87378 A4 1.94353 0.00002 0.00000 0.00133 0.00133 1.94485 A5 1.94384 -0.00007 0.00000 -0.00140 -0.00140 1.94244 A6 1.87655 0.00002 0.00000 0.00003 0.00003 1.87658 A7 1.94328 0.00004 0.00000 0.00002 0.00002 1.94330 A8 1.94352 0.00002 0.00000 0.00133 0.00133 1.94485 A9 1.94384 -0.00007 0.00000 -0.00140 -0.00140 1.94244 A10 1.87702 -0.00004 0.00000 0.00247 0.00246 1.87948 A11 1.87623 0.00003 0.00000 -0.00245 -0.00245 1.87378 A12 1.87655 0.00002 0.00000 0.00003 0.00003 1.87658 D1 0.99483 0.00013 0.00000 0.00000 0.00000 0.99483 D2 3.08956 0.00012 0.00000 0.00405 0.00405 3.09361 D3 -1.09911 0.00011 0.00000 0.00403 0.00403 -1.09508 D4 3.08956 0.00012 0.00000 0.00405 0.00405 3.09361 D5 -1.09890 0.00011 0.00000 0.00809 0.00809 -1.09081 D6 0.99562 0.00011 0.00000 0.00808 0.00808 1.00370 D7 -1.09911 0.00011 0.00000 0.00403 0.00403 -1.09508 D8 0.99562 0.00011 0.00000 0.00808 0.00808 1.00370 D9 3.09013 0.00010 0.00000 0.00807 0.00807 3.09820 Item Value Threshold Converged? Maximum Force 0.000125 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.006303 0.001800 NO RMS Displacement 0.002680 0.001200 NO Predicted change in Energy=-2.620204D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.030412 -0.487480 0.116933 2 6 0 0.006151 -0.001226 1.094757 3 6 0 1.425762 0.001226 1.662224 4 1 0 2.126287 0.487480 0.979039 5 1 0 -0.686490 -0.529456 1.754244 6 1 0 -0.372065 1.016097 0.967361 7 1 0 1.472947 0.529457 2.617445 8 1 0 1.787581 -1.016096 1.830647 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092667 0.000000 3 C 2.178808 1.528830 0.000000 4 H 2.518953 2.178807 1.092666 0.000000 5 H 1.764367 1.092567 2.179839 3.089792 0.000000 6 H 1.760880 1.092805 2.178298 2.553691 1.762606 7 H 3.089791 2.179838 1.092567 1.764366 2.555304 8 H 2.553694 2.178299 1.092805 1.760880 2.522634 6 7 8 6 H 0.000000 7 H 2.522631 0.000000 8 H 3.088550 1.762606 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7020894 19.9608288 19.9513094 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.2044622281 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000232 -0.000843 0.000580 Rot= 1.000000 0.000070 0.000000 -0.000176 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8583496069 A.U. after 5 cycles NFock= 5 Conv=0.81D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000083971 -0.000417441 0.000211055 2 6 0.000082955 0.000634582 -0.000211663 3 6 0.000085842 -0.000634583 -0.000210606 4 1 -0.000084715 0.000417528 0.000210668 5 1 -0.000000250 0.000000423 -0.000000127 6 1 -0.000000330 -0.000000324 0.000000358 7 1 0.000000390 -0.000000508 0.000000044 8 1 0.000000079 0.000000322 0.000000271 ------------------------------------------------------------------- Cartesian Forces: Max 0.000634583 RMS 0.000238095 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000375464 RMS 0.000110712 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 115 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.62D-06 DEPred=-2.62D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.89D-02 DXNew= 5.0454D-01 5.6760D-02 Trust test= 1.00D+00 RLast= 1.89D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01409 0.05352 0.05369 0.05381 0.15985 Eigenvalues --- 0.16000 0.16000 0.16000 0.16076 0.16733 Eigenvalues --- 0.28282 0.34629 0.34636 0.34636 0.34636 Eigenvalues --- 0.34643 0.355801000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.40906505D-02 Quartic linear search produced a step of 0.00038. Iteration 1 RMS(Cart)= 0.00000353 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06484 -0.00000 0.00000 -0.00000 -0.00000 2.06484 R2 2.88907 0.00000 -0.00000 0.00000 0.00000 2.88907 R3 2.06465 -0.00000 0.00000 -0.00000 -0.00000 2.06465 R4 2.06510 -0.00000 -0.00000 -0.00000 -0.00000 2.06510 R5 2.06484 -0.00000 0.00000 -0.00000 -0.00000 2.06484 R6 2.06465 -0.00000 0.00000 -0.00000 -0.00000 2.06465 R7 2.06510 -0.00000 -0.00000 -0.00000 -0.00000 2.06510 A1 1.94330 0.00000 0.00000 0.00000 0.00000 1.94331 A2 1.87948 -0.00013 0.00000 -0.00000 -0.00000 1.87948 A3 1.87378 0.00013 -0.00000 -0.00000 -0.00000 1.87378 A4 1.94485 -0.00007 0.00000 0.00000 0.00000 1.94486 A5 1.94244 0.00007 -0.00000 0.00000 0.00000 1.94244 A6 1.87658 -0.00000 0.00000 -0.00001 -0.00001 1.87657 A7 1.94330 0.00000 0.00000 0.00000 0.00000 1.94331 A8 1.94485 -0.00007 0.00000 0.00000 0.00000 1.94485 A9 1.94244 0.00007 -0.00000 0.00000 0.00000 1.94245 A10 1.87948 -0.00013 0.00000 -0.00000 -0.00000 1.87948 A11 1.87378 0.00013 -0.00000 -0.00000 -0.00000 1.87378 A12 1.87658 -0.00000 0.00000 -0.00001 -0.00001 1.87657 D1 0.99483 0.00038 0.00000 0.00000 0.00000 0.99484 D2 3.09361 0.00017 0.00000 0.00000 0.00000 3.09361 D3 -1.09508 0.00017 0.00000 -0.00000 -0.00000 -1.09508 D4 3.09361 0.00017 0.00000 0.00000 0.00000 3.09361 D5 -1.09081 -0.00004 0.00000 0.00001 0.00001 -1.09080 D6 1.00370 -0.00004 0.00000 -0.00000 0.00000 1.00370 D7 -1.09508 0.00017 0.00000 -0.00000 -0.00000 -1.09508 D8 1.00370 -0.00004 0.00000 -0.00000 0.00000 1.00370 D9 3.09820 -0.00004 0.00000 -0.00001 -0.00000 3.09819 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000008 0.001800 YES RMS Displacement 0.000004 0.001200 YES Predicted change in Energy=-1.186014D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0927 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5288 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0926 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0928 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0927 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0926 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0928 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.3431 -DE/DX = 0.0 ! ! A2 A(1,2,5) 107.6862 -DE/DX = -0.0001 ! ! A3 A(1,2,6) 107.3598 -DE/DX = 0.0001 ! ! A4 A(3,2,5) 111.432 -DE/DX = -0.0001 ! ! A5 A(3,2,6) 111.2938 -DE/DX = 0.0001 ! ! A6 A(5,2,6) 107.5199 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.343 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.4318 -DE/DX = -0.0001 ! ! A9 A(2,3,8) 111.2939 -DE/DX = 0.0001 ! ! A10 A(4,3,7) 107.6862 -DE/DX = -0.0001 ! ! A11 A(4,3,8) 107.3599 -DE/DX = 0.0001 ! ! A12 A(7,3,8) 107.52 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 56.9998 -DE/DX = 0.0004 ! ! D2 D(1,2,3,7) 177.2506 -DE/DX = 0.0002 ! ! D3 D(1,2,3,8) -62.7433 -DE/DX = 0.0002 ! ! D4 D(5,2,3,4) 177.2507 -DE/DX = 0.0002 ! ! D5 D(5,2,3,7) -62.4985 -DE/DX = 0.0 ! ! D6 D(5,2,3,8) 57.5075 -DE/DX = 0.0 ! ! D7 D(6,2,3,4) -62.7432 -DE/DX = 0.0002 ! ! D8 D(6,2,3,7) 57.5075 -DE/DX = 0.0 ! ! D9 D(6,2,3,8) 177.5136 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00072340 RMS(Int)= 0.00126639 Iteration 2 RMS(Cart)= 0.00000146 RMS(Int)= 0.00126639 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126639 Iteration 1 RMS(Cart)= 0.00042632 RMS(Int)= 0.00074601 Iteration 2 RMS(Cart)= 0.00025127 RMS(Int)= 0.00083140 Iteration 3 RMS(Cart)= 0.00014808 RMS(Int)= 0.00094696 Iteration 4 RMS(Cart)= 0.00008726 RMS(Int)= 0.00103035 Iteration 5 RMS(Cart)= 0.00005142 RMS(Int)= 0.00108351 Iteration 6 RMS(Cart)= 0.00003030 RMS(Int)= 0.00111601 Iteration 7 RMS(Cart)= 0.00001785 RMS(Int)= 0.00113553 Iteration 8 RMS(Cart)= 0.00001052 RMS(Int)= 0.00114715 Iteration 9 RMS(Cart)= 0.00000620 RMS(Int)= 0.00115404 Iteration 10 RMS(Cart)= 0.00000365 RMS(Int)= 0.00115812 Iteration 11 RMS(Cart)= 0.00000215 RMS(Int)= 0.00116052 Iteration 12 RMS(Cart)= 0.00000127 RMS(Int)= 0.00116194 Iteration 13 RMS(Cart)= 0.00000075 RMS(Int)= 0.00116278 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.031560 -0.489781 0.117998 2 6 0 0.006414 -0.000176 1.094095 3 6 0 1.426029 0.000176 1.661564 4 1 0 2.126384 0.489781 0.980603 5 1 0 -0.685545 -0.528535 1.754195 6 1 0 -0.372132 1.017062 0.967004 7 1 0 1.472297 0.528536 2.616758 8 1 0 1.787875 -1.017062 1.830434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092667 0.000000 3 C 2.178811 1.528832 0.000000 4 H 2.521974 2.178810 1.092667 0.000000 5 H 1.762481 1.092567 2.178729 3.089071 0.000000 6 H 1.762775 1.092805 2.179416 2.553585 1.762603 7 H 3.089071 2.178727 1.092566 1.762480 2.552978 8 H 2.553588 2.179417 1.092805 1.762775 2.522356 6 7 8 6 H 0.000000 7 H 2.522353 0.000000 8 H 3.090114 1.762603 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7021157 19.9563783 19.9556255 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.2044183723 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000278 0.000980 -0.000694 Rot= 1.000000 -0.000082 -0.000000 0.000205 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8583543051 A.U. after 5 cycles NFock= 5 Conv=0.70D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000046815 -0.000121662 0.000050278 2 6 0.000016409 -0.000010917 -0.000034759 3 6 0.000012112 0.000010906 -0.000036562 4 1 -0.000000806 0.000121759 0.000068580 5 1 -0.000091768 0.000098012 0.000109260 6 1 0.000126541 -0.000062651 -0.000122773 7 1 -0.000008719 -0.000098096 0.000142370 8 1 -0.000006955 0.000062649 -0.000176393 ------------------------------------------------------------------- Cartesian Forces: Max 0.000176393 RMS 0.000084725 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000119326 RMS 0.000068652 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 116 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01409 0.05364 0.05369 0.05369 0.15988 Eigenvalues --- 0.16000 0.16000 0.16000 0.16076 0.16733 Eigenvalues --- 0.28282 0.34629 0.34636 0.34636 0.34636 Eigenvalues --- 0.34643 0.355801000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.23406647D-06 EMin= 1.40875305D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00267909 RMS(Int)= 0.00000574 Iteration 2 RMS(Cart)= 0.00000565 RMS(Int)= 0.00000127 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000127 Iteration 1 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06484 0.00001 0.00000 0.00001 0.00001 2.06485 R2 2.88907 -0.00000 0.00000 -0.00004 -0.00004 2.88903 R3 2.06465 0.00008 0.00000 0.00004 0.00004 2.06469 R4 2.06510 -0.00009 0.00000 -0.00004 -0.00004 2.06507 R5 2.06484 0.00001 0.00000 0.00001 0.00001 2.06485 R6 2.06465 0.00008 0.00000 0.00004 0.00004 2.06469 R7 2.06510 -0.00009 0.00000 -0.00004 -0.00004 2.06507 A1 1.94330 0.00004 0.00000 0.00003 0.00002 1.94333 A2 1.87656 -0.00002 0.00000 0.00246 0.00246 1.87902 A3 1.87671 0.00001 0.00000 -0.00245 -0.00245 1.87427 A4 1.94330 0.00004 0.00000 0.00133 0.00133 1.94462 A5 1.94401 -0.00008 0.00000 -0.00139 -0.00139 1.94261 A6 1.87657 0.00002 0.00000 0.00002 0.00002 1.87660 A7 1.94330 0.00004 0.00000 0.00003 0.00002 1.94333 A8 1.94329 0.00004 0.00000 0.00133 0.00133 1.94462 A9 1.94401 -0.00008 0.00000 -0.00139 -0.00139 1.94261 A10 1.87656 -0.00002 0.00000 0.00246 0.00246 1.87902 A11 1.87671 0.00001 0.00000 -0.00245 -0.00245 1.87427 A12 1.87657 0.00002 0.00000 0.00002 0.00002 1.87660 D1 1.00356 0.00007 0.00000 0.00000 0.00000 1.00356 D2 3.09756 0.00009 0.00000 0.00404 0.00405 3.10161 D3 -1.09113 0.00008 0.00000 0.00403 0.00403 -1.08709 D4 3.09756 0.00009 0.00000 0.00404 0.00405 3.10161 D5 -1.09162 0.00012 0.00000 0.00809 0.00809 -1.08353 D6 1.00288 0.00011 0.00000 0.00808 0.00808 1.01095 D7 -1.09112 0.00008 0.00000 0.00403 0.00403 -1.08709 D8 1.00288 0.00011 0.00000 0.00808 0.00808 1.01095 D9 3.09737 0.00010 0.00000 0.00806 0.00806 3.10544 Item Value Threshold Converged? Maximum Force 0.000126 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.006296 0.001800 NO RMS Displacement 0.002680 0.001200 NO Predicted change in Energy=-2.618701D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.031259 -0.491149 0.118769 2 6 0 0.006203 -0.001077 1.094656 3 6 0 1.425795 0.001077 1.662115 4 1 0 2.125635 0.491149 0.980954 5 1 0 -0.687073 -0.526122 1.756051 6 1 0 -0.370615 1.016311 0.963848 7 1 0 1.472124 0.526123 2.619156 8 1 0 1.788952 -1.016310 1.827103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092670 0.000000 3 C 2.178809 1.528808 0.000000 4 H 2.521996 2.178809 1.092670 0.000000 5 H 1.764088 1.092587 2.179672 3.089812 0.000000 6 H 1.761181 1.092786 2.178386 2.550952 1.762620 7 H 3.089812 2.179671 1.092587 1.764088 2.552312 8 H 2.550954 2.178387 1.092786 1.761181 2.525080 6 7 8 6 H 0.000000 7 H 2.525077 0.000000 8 H 3.088768 1.762620 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7010513 19.9605790 19.9526006 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.2047122063 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000233 -0.000841 0.000583 Rot= 1.000000 0.000070 0.000000 -0.000176 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8583569226 A.U. after 5 cycles NFock= 5 Conv=0.85D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000070692 -0.000347375 0.000177416 2 6 0.000069679 0.000528090 -0.000177968 3 6 0.000072234 -0.000528091 -0.000177045 4 1 -0.000071151 0.000347474 0.000177146 5 1 -0.000000215 0.000000424 -0.000000143 6 1 -0.000000306 -0.000000321 0.000000350 7 1 0.000000377 -0.000000520 0.000000011 8 1 0.000000074 0.000000319 0.000000233 ------------------------------------------------------------------- Cartesian Forces: Max 0.000528091 RMS 0.000198450 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000313193 RMS 0.000092350 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 116 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.62D-06 DEPred=-2.62D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.89D-02 DXNew= 5.0454D-01 5.6730D-02 Trust test= 1.00D+00 RLast= 1.89D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01410 0.05355 0.05369 0.05378 0.15985 Eigenvalues --- 0.16000 0.16000 0.16000 0.16077 0.16733 Eigenvalues --- 0.28282 0.34629 0.34636 0.34636 0.34636 Eigenvalues --- 0.34643 0.355791000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.40970727D-02 Quartic linear search produced a step of 0.00037. Iteration 1 RMS(Cart)= 0.00000334 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06485 -0.00000 0.00000 -0.00000 -0.00000 2.06485 R2 2.88903 0.00000 -0.00000 0.00000 0.00000 2.88903 R3 2.06469 -0.00000 0.00000 -0.00000 -0.00000 2.06469 R4 2.06507 -0.00000 -0.00000 -0.00000 -0.00000 2.06507 R5 2.06485 -0.00000 0.00000 -0.00000 -0.00000 2.06485 R6 2.06469 -0.00000 0.00000 -0.00000 -0.00000 2.06469 R7 2.06507 -0.00000 -0.00000 -0.00000 -0.00000 2.06507 A1 1.94333 0.00000 0.00000 0.00000 0.00000 1.94333 A2 1.87902 -0.00011 0.00000 -0.00000 -0.00000 1.87902 A3 1.87427 0.00011 -0.00000 -0.00000 -0.00000 1.87427 A4 1.94462 -0.00006 0.00000 0.00000 0.00000 1.94463 A5 1.94261 0.00006 -0.00000 0.00000 0.00000 1.94261 A6 1.87660 -0.00000 0.00000 -0.00001 -0.00001 1.87659 A7 1.94333 0.00000 0.00000 0.00000 0.00000 1.94333 A8 1.94462 -0.00006 0.00000 0.00000 0.00000 1.94462 A9 1.94261 0.00006 -0.00000 0.00000 0.00000 1.94261 A10 1.87902 -0.00011 0.00000 -0.00000 -0.00000 1.87902 A11 1.87427 0.00011 -0.00000 -0.00000 -0.00000 1.87427 A12 1.87660 -0.00000 0.00000 -0.00001 -0.00001 1.87659 D1 1.00356 0.00031 0.00000 0.00000 0.00000 1.00356 D2 3.10161 0.00014 0.00000 0.00000 0.00000 3.10161 D3 -1.08709 0.00014 0.00000 -0.00000 -0.00000 -1.08709 D4 3.10161 0.00014 0.00000 0.00000 0.00000 3.10161 D5 -1.08353 -0.00003 0.00000 0.00000 0.00001 -1.08353 D6 1.01095 -0.00003 0.00000 -0.00000 0.00000 1.01095 D7 -1.08709 0.00014 0.00000 -0.00000 -0.00000 -1.08709 D8 1.01095 -0.00003 0.00000 -0.00000 0.00000 1.01095 D9 3.10544 -0.00003 0.00000 -0.00001 -0.00000 3.10543 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000007 0.001800 YES RMS Displacement 0.000003 0.001200 YES Predicted change in Energy=-9.909967D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0927 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5288 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0926 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0928 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0927 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0926 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0928 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.3445 -DE/DX = 0.0 ! ! A2 A(1,2,5) 107.6597 -DE/DX = -0.0001 ! ! A3 A(1,2,6) 107.3875 -DE/DX = 0.0001 ! ! A4 A(3,2,5) 111.4188 -DE/DX = -0.0001 ! ! A5 A(3,2,6) 111.3035 -DE/DX = 0.0001 ! ! A6 A(5,2,6) 107.5211 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.3444 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.4187 -DE/DX = -0.0001 ! ! A9 A(2,3,8) 111.3036 -DE/DX = 0.0001 ! ! A10 A(4,3,7) 107.6597 -DE/DX = -0.0001 ! ! A11 A(4,3,8) 107.3876 -DE/DX = 0.0001 ! ! A12 A(7,3,8) 107.5211 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 57.4998 -DE/DX = 0.0003 ! ! D2 D(1,2,3,7) 177.7089 -DE/DX = 0.0001 ! ! D3 D(1,2,3,8) -62.2859 -DE/DX = 0.0001 ! ! D4 D(5,2,3,4) 177.709 -DE/DX = 0.0001 ! ! D5 D(5,2,3,7) -62.0819 -DE/DX = 0.0 ! ! D6 D(5,2,3,8) 57.9232 -DE/DX = 0.0 ! ! D7 D(6,2,3,4) -62.2858 -DE/DX = 0.0001 ! ! D8 D(6,2,3,7) 57.9232 -DE/DX = 0.0 ! ! D9 D(6,2,3,8) 177.9284 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00072409 RMS(Int)= 0.00126639 Iteration 2 RMS(Cart)= 0.00000146 RMS(Int)= 0.00126639 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126639 Iteration 1 RMS(Cart)= 0.00042673 RMS(Int)= 0.00074601 Iteration 2 RMS(Cart)= 0.00025151 RMS(Int)= 0.00083140 Iteration 3 RMS(Cart)= 0.00014822 RMS(Int)= 0.00094696 Iteration 4 RMS(Cart)= 0.00008734 RMS(Int)= 0.00103035 Iteration 5 RMS(Cart)= 0.00005147 RMS(Int)= 0.00108350 Iteration 6 RMS(Cart)= 0.00003033 RMS(Int)= 0.00111600 Iteration 7 RMS(Cart)= 0.00001787 RMS(Int)= 0.00113553 Iteration 8 RMS(Cart)= 0.00001053 RMS(Int)= 0.00114715 Iteration 9 RMS(Cart)= 0.00000620 RMS(Int)= 0.00115404 Iteration 10 RMS(Cart)= 0.00000366 RMS(Int)= 0.00115811 Iteration 11 RMS(Cart)= 0.00000215 RMS(Int)= 0.00116052 Iteration 12 RMS(Cart)= 0.00000127 RMS(Int)= 0.00116194 Iteration 13 RMS(Cart)= 0.00000075 RMS(Int)= 0.00116278 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.032416 -0.493444 0.119843 2 6 0 0.006467 -0.000030 1.093989 3 6 0 1.426063 0.000029 1.661450 4 1 0 2.125733 0.493444 0.982530 5 1 0 -0.686121 -0.525203 1.756001 6 1 0 -0.370683 1.017274 0.963487 7 1 0 1.471469 0.525205 2.618464 8 1 0 1.789250 -1.017274 1.826888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092671 0.000000 3 C 2.178813 1.528811 0.000000 4 H 2.525031 2.178813 1.092671 0.000000 5 H 1.762201 1.092587 2.178561 3.089081 0.000000 6 H 1.763074 1.092786 2.179504 2.550854 1.762617 7 H 3.089080 2.178560 1.092587 1.762200 2.549979 8 H 2.550856 2.179505 1.092786 1.763074 2.524801 6 7 8 6 H 0.000000 7 H 2.524798 0.000000 8 H 3.090333 1.762617 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7011198 19.9576974 19.9553456 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.2046704110 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000280 0.000977 -0.000699 Rot= 1.000000 -0.000082 -0.000000 0.000204 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8583602974 A.U. after 5 cycles NFock= 5 Conv=0.59D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000033144 -0.000052249 0.000015245 2 6 0.000002089 -0.000116359 0.000000089 3 6 -0.000001538 0.000116347 -0.000001445 4 1 0.000013439 0.000052358 0.000033776 5 1 -0.000091639 0.000098572 0.000108965 6 1 0.000126348 -0.000063240 -0.000122571 7 1 -0.000008607 -0.000098668 0.000142071 8 1 -0.000006947 0.000063238 -0.000176129 ------------------------------------------------------------------- Cartesian Forces: Max 0.000176129 RMS 0.000082977 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000125319 RMS 0.000065789 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 117 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01409 0.05362 0.05369 0.05371 0.15988 Eigenvalues --- 0.16000 0.16000 0.16000 0.16078 0.16733 Eigenvalues --- 0.28282 0.34629 0.34636 0.34636 0.34636 Eigenvalues --- 0.34643 0.355791000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.23218848D-06 EMin= 1.40939205D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00267862 RMS(Int)= 0.00000573 Iteration 2 RMS(Cart)= 0.00000564 RMS(Int)= 0.00000127 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000127 Iteration 1 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06485 0.00001 0.00000 0.00001 0.00001 2.06485 R2 2.88903 -0.00000 0.00000 -0.00004 -0.00004 2.88900 R3 2.06469 0.00008 0.00000 0.00004 0.00004 2.06473 R4 2.06507 -0.00009 0.00000 -0.00004 -0.00004 2.06503 R5 2.06485 0.00001 0.00000 0.00001 0.00001 2.06485 R6 2.06469 0.00008 0.00000 0.00004 0.00004 2.06473 R7 2.06507 -0.00009 0.00000 -0.00004 -0.00004 2.06503 A1 1.94333 0.00004 0.00000 0.00003 0.00003 1.94336 A2 1.87609 0.00000 0.00000 0.00246 0.00246 1.87855 A3 1.87720 -0.00002 0.00000 -0.00245 -0.00245 1.87475 A4 1.94307 0.00005 0.00000 0.00133 0.00133 1.94440 A5 1.94417 -0.00009 0.00000 -0.00139 -0.00139 1.94278 A6 1.87659 0.00002 0.00000 0.00002 0.00002 1.87661 A7 1.94333 0.00004 0.00000 0.00003 0.00003 1.94335 A8 1.94306 0.00005 0.00000 0.00133 0.00133 1.94439 A9 1.94418 -0.00009 0.00000 -0.00139 -0.00139 1.94279 A10 1.87609 0.00000 0.00000 0.00246 0.00246 1.87855 A11 1.87720 -0.00002 0.00000 -0.00245 -0.00245 1.87475 A12 1.87659 0.00002 0.00000 0.00002 0.00002 1.87661 D1 1.01229 0.00000 0.00000 0.00000 0.00000 1.01229 D2 3.10556 0.00006 0.00000 0.00404 0.00404 3.10960 D3 -1.08314 0.00006 0.00000 0.00403 0.00403 -1.07911 D4 3.10556 0.00006 0.00000 0.00404 0.00404 3.10960 D5 -1.08435 0.00013 0.00000 0.00808 0.00808 -1.07627 D6 1.01013 0.00012 0.00000 0.00807 0.00807 1.01820 D7 -1.08314 0.00006 0.00000 0.00403 0.00403 -1.07911 D8 1.01013 0.00012 0.00000 0.00807 0.00807 1.01820 D9 3.10461 0.00011 0.00000 0.00806 0.00806 3.11267 Item Value Threshold Converged? Maximum Force 0.000126 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.006288 0.001800 NO RMS Displacement 0.002679 0.001200 NO Predicted change in Energy=-2.617431D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.032118 -0.494808 0.120618 2 6 0 0.006254 -0.000929 1.094552 3 6 0 1.425830 0.000929 1.662005 4 1 0 2.124983 0.494809 0.982886 5 1 0 -0.687651 -0.522782 1.757844 6 1 0 -0.369170 1.016510 0.960334 7 1 0 1.471307 0.522783 2.620853 8 1 0 1.790326 -1.016510 1.823560 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092674 0.000000 3 C 2.178817 1.528791 0.000000 4 H 2.525061 2.178816 1.092674 0.000000 5 H 1.763807 1.092607 2.179509 3.089816 0.000000 6 H 1.761480 1.092767 2.178479 2.548231 1.762632 7 H 3.089815 2.179507 1.092607 1.763807 2.549332 8 H 2.548233 2.178479 1.092767 1.761480 2.527540 6 7 8 6 H 0.000000 7 H 2.527538 0.000000 8 H 3.088973 1.762632 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7002044 19.9602237 19.9538068 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.2049163799 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000234 -0.000839 0.000587 Rot= 1.000000 0.000070 -0.000000 -0.000175 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8583629138 A.U. after 5 cycles NFock= 5 Conv=0.91D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000057119 -0.000277408 0.000143191 2 6 0.000056131 0.000421760 -0.000143711 3 6 0.000058435 -0.000421762 -0.000142890 4 1 -0.000057395 0.000277517 0.000142996 5 1 -0.000000201 0.000000403 -0.000000130 6 1 -0.000000278 -0.000000303 0.000000338 7 1 0.000000360 -0.000000510 0.000000014 8 1 0.000000067 0.000000301 0.000000191 ------------------------------------------------------------------- Cartesian Forces: Max 0.000421762 RMS 0.000158756 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000250747 RMS 0.000073937 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 117 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.62D-06 DEPred=-2.62D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.89D-02 DXNew= 5.0454D-01 5.6704D-02 Trust test= 1.00D+00 RLast= 1.89D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01410 0.05357 0.05369 0.05376 0.15986 Eigenvalues --- 0.16000 0.16000 0.16000 0.16078 0.16733 Eigenvalues --- 0.28283 0.34629 0.34636 0.34636 0.34636 Eigenvalues --- 0.34643 0.355781000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.41024790D-02 Quartic linear search produced a step of 0.00038. Iteration 1 RMS(Cart)= 0.00000312 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06485 -0.00000 0.00000 -0.00000 -0.00000 2.06485 R2 2.88900 0.00000 -0.00000 0.00000 0.00000 2.88900 R3 2.06473 -0.00000 0.00000 -0.00000 -0.00000 2.06473 R4 2.06503 -0.00000 -0.00000 -0.00000 -0.00000 2.06503 R5 2.06485 -0.00000 0.00000 -0.00000 -0.00000 2.06485 R6 2.06473 -0.00000 0.00000 -0.00000 -0.00000 2.06473 R7 2.06503 -0.00000 -0.00000 -0.00000 -0.00000 2.06503 A1 1.94336 0.00000 0.00000 0.00000 0.00000 1.94336 A2 1.87855 -0.00008 0.00000 -0.00000 -0.00000 1.87855 A3 1.87475 0.00008 -0.00000 -0.00000 -0.00000 1.87475 A4 1.94440 -0.00004 0.00000 0.00000 0.00000 1.94440 A5 1.94278 0.00005 -0.00000 0.00000 0.00000 1.94279 A6 1.87661 -0.00000 0.00000 -0.00000 -0.00000 1.87661 A7 1.94335 0.00000 0.00000 0.00000 0.00000 1.94336 A8 1.94439 -0.00004 0.00000 0.00000 0.00000 1.94440 A9 1.94279 0.00005 -0.00000 0.00000 0.00000 1.94279 A10 1.87855 -0.00008 0.00000 -0.00000 -0.00000 1.87855 A11 1.87475 0.00008 -0.00000 -0.00000 -0.00000 1.87475 A12 1.87661 -0.00000 0.00000 -0.00000 -0.00000 1.87661 D1 1.01229 0.00025 0.00000 0.00000 0.00000 1.01229 D2 3.10960 0.00011 0.00000 0.00000 0.00000 3.10961 D3 -1.07911 0.00011 0.00000 -0.00000 -0.00000 -1.07911 D4 3.10960 0.00011 0.00000 0.00000 0.00000 3.10961 D5 -1.07627 -0.00002 0.00000 0.00000 0.00001 -1.07626 D6 1.01820 -0.00002 0.00000 -0.00000 0.00000 1.01821 D7 -1.07911 0.00011 0.00000 -0.00000 -0.00000 -1.07911 D8 1.01820 -0.00002 0.00000 -0.00000 0.00000 1.01821 D9 3.11267 -0.00002 0.00000 -0.00000 -0.00000 3.11267 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000006 0.001800 YES RMS Displacement 0.000003 0.001200 YES Predicted change in Energy=-7.950287D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0927 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5288 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0926 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0928 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0927 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0926 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0928 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.3461 -DE/DX = 0.0 ! ! A2 A(1,2,5) 107.633 -DE/DX = -0.0001 ! ! A3 A(1,2,6) 107.4152 -DE/DX = 0.0001 ! ! A4 A(3,2,5) 111.4057 -DE/DX = 0.0 ! ! A5 A(3,2,6) 111.3134 -DE/DX = 0.0 ! ! A6 A(5,2,6) 107.5221 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.346 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.4056 -DE/DX = 0.0 ! ! A9 A(2,3,8) 111.3134 -DE/DX = 0.0 ! ! A10 A(4,3,7) 107.633 -DE/DX = -0.0001 ! ! A11 A(4,3,8) 107.4152 -DE/DX = 0.0001 ! ! A12 A(7,3,8) 107.5221 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 57.9998 -DE/DX = 0.0003 ! ! D2 D(1,2,3,7) 178.1671 -DE/DX = 0.0001 ! ! D3 D(1,2,3,8) -61.8286 -DE/DX = 0.0001 ! ! D4 D(5,2,3,4) 178.1672 -DE/DX = 0.0001 ! ! D5 D(5,2,3,7) -61.6655 -DE/DX = 0.0 ! ! D6 D(5,2,3,8) 58.3388 -DE/DX = 0.0 ! ! D7 D(6,2,3,4) -61.8286 -DE/DX = 0.0001 ! ! D8 D(6,2,3,7) 58.3387 -DE/DX = 0.0 ! ! D9 D(6,2,3,8) 178.343 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00072479 RMS(Int)= 0.00126639 Iteration 2 RMS(Cart)= 0.00000145 RMS(Int)= 0.00126639 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126639 Iteration 1 RMS(Cart)= 0.00042714 RMS(Int)= 0.00074600 Iteration 2 RMS(Cart)= 0.00025175 RMS(Int)= 0.00083140 Iteration 3 RMS(Cart)= 0.00014836 RMS(Int)= 0.00094696 Iteration 4 RMS(Cart)= 0.00008743 RMS(Int)= 0.00103034 Iteration 5 RMS(Cart)= 0.00005152 RMS(Int)= 0.00108350 Iteration 6 RMS(Cart)= 0.00003036 RMS(Int)= 0.00111600 Iteration 7 RMS(Cart)= 0.00001789 RMS(Int)= 0.00113552 Iteration 8 RMS(Cart)= 0.00001054 RMS(Int)= 0.00114714 Iteration 9 RMS(Cart)= 0.00000621 RMS(Int)= 0.00115403 Iteration 10 RMS(Cart)= 0.00000366 RMS(Int)= 0.00115811 Iteration 11 RMS(Cart)= 0.00000216 RMS(Int)= 0.00116051 Iteration 12 RMS(Cart)= 0.00000127 RMS(Int)= 0.00116193 Iteration 13 RMS(Cart)= 0.00000075 RMS(Int)= 0.00116277 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.033284 -0.497097 0.121701 2 6 0 0.006520 0.000117 1.093880 3 6 0 1.426099 -0.000117 1.661335 4 1 0 2.125081 0.497098 0.984474 5 1 0 -0.686692 -0.521866 1.757793 6 1 0 -0.369239 1.017471 0.959969 7 1 0 1.470648 0.521867 2.620156 8 1 0 1.790628 -1.017471 1.823344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092675 0.000000 3 C 2.178821 1.528794 0.000000 4 H 2.528109 2.178820 1.092674 0.000000 5 H 1.761918 1.092607 2.178398 3.089074 0.000000 6 H 1.763371 1.092766 2.179596 2.548141 1.762628 7 H 3.089073 2.178396 1.092607 1.761917 2.546991 8 H 2.548143 2.179597 1.092766 1.763372 2.527259 6 7 8 6 H 0.000000 7 H 2.527257 0.000000 8 H 3.090539 1.762628 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7003147 19.9589322 19.9549619 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.2048774431 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000282 0.000975 -0.000704 Rot= 1.000000 -0.000081 -0.000000 0.000204 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8583649616 A.U. after 5 cycles NFock= 5 Conv=0.58D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000019183 0.000017014 -0.000020437 2 6 -0.000012540 -0.000221580 0.000035586 3 6 -0.000015411 0.000221569 0.000034355 4 1 0.000027921 -0.000016895 -0.000001698 5 1 -0.000091507 0.000099140 0.000108665 6 1 0.000126153 -0.000063832 -0.000122373 7 1 -0.000008494 -0.000099246 0.000141766 8 1 -0.000006938 0.000063829 -0.000175864 ------------------------------------------------------------------- Cartesian Forces: Max 0.000221580 RMS 0.000098577 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000131311 RMS 0.000067977 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 118 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01410 0.05360 0.05370 0.05374 0.15988 Eigenvalues --- 0.16000 0.16000 0.16000 0.16079 0.16733 Eigenvalues --- 0.28283 0.34629 0.34636 0.34636 0.34636 Eigenvalues --- 0.34643 0.355781000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.23090555D-06 EMin= 1.40992957D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00267841 RMS(Int)= 0.00000573 Iteration 2 RMS(Cart)= 0.00000564 RMS(Int)= 0.00000127 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000127 Iteration 1 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06486 0.00001 0.00000 0.00001 0.00001 2.06486 R2 2.88900 -0.00000 0.00000 -0.00003 -0.00003 2.88897 R3 2.06473 0.00008 0.00000 0.00004 0.00004 2.06477 R4 2.06503 -0.00009 0.00000 -0.00004 -0.00004 2.06499 R5 2.06486 0.00001 0.00000 0.00001 0.00001 2.06486 R6 2.06473 0.00008 0.00000 0.00004 0.00004 2.06477 R7 2.06503 -0.00009 0.00000 -0.00004 -0.00004 2.06499 A1 1.94336 0.00004 0.00000 0.00003 0.00003 1.94339 A2 1.87562 0.00002 0.00000 0.00246 0.00246 1.87808 A3 1.87768 -0.00004 0.00000 -0.00245 -0.00245 1.87523 A4 1.94284 0.00006 0.00000 0.00133 0.00133 1.94417 A5 1.94435 -0.00010 0.00000 -0.00139 -0.00139 1.94296 A6 1.87661 0.00002 0.00000 0.00002 0.00002 1.87663 A7 1.94336 0.00004 0.00000 0.00003 0.00003 1.94339 A8 1.94284 0.00006 0.00000 0.00133 0.00133 1.94417 A9 1.94435 -0.00010 0.00000 -0.00139 -0.00139 1.94296 A10 1.87562 0.00002 0.00000 0.00246 0.00246 1.87808 A11 1.87768 -0.00004 0.00000 -0.00245 -0.00245 1.87523 A12 1.87661 0.00002 0.00000 0.00002 0.00002 1.87663 D1 1.02101 -0.00006 0.00000 0.00000 0.00000 1.02101 D2 3.11356 0.00004 0.00000 0.00404 0.00404 3.11760 D3 -1.07516 0.00003 0.00000 0.00403 0.00403 -1.07113 D4 3.11356 0.00004 0.00000 0.00404 0.00404 3.11760 D5 -1.07708 0.00013 0.00000 0.00808 0.00808 -1.06900 D6 1.01738 0.00012 0.00000 0.00807 0.00807 1.02545 D7 -1.07516 0.00003 0.00000 0.00403 0.00403 -1.07113 D8 1.01738 0.00012 0.00000 0.00807 0.00807 1.02545 D9 3.11185 0.00011 0.00000 0.00806 0.00806 3.11990 Item Value Threshold Converged? Maximum Force 0.000126 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.006282 0.001800 NO RMS Displacement 0.002679 0.001200 NO Predicted change in Energy=-2.616458D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.032989 -0.498458 0.122479 2 6 0 0.006304 -0.000781 1.094445 3 6 0 1.425867 0.000781 1.661893 4 1 0 2.124331 0.498458 0.984835 5 1 0 -0.688226 -0.519435 1.759622 6 1 0 -0.367728 1.016694 0.956819 7 1 0 1.470498 0.519436 2.622538 8 1 0 1.791705 -1.016694 1.820020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092677 0.000000 3 C 2.178829 1.528777 0.000000 4 H 2.528147 2.178829 1.092677 0.000000 5 H 1.763523 1.092627 2.179349 3.089802 0.000000 6 H 1.761777 1.092747 2.178576 2.545528 1.762641 7 H 3.089802 2.179348 1.092627 1.763522 2.546363 8 H 2.545529 2.178577 1.092747 1.761777 2.530014 6 7 8 6 H 0.000000 7 H 2.530012 0.000000 8 H 3.089164 1.762642 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.6995479 19.9597645 19.9549283 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.2050753629 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000236 -0.000837 0.000590 Rot= 1.000000 0.000070 -0.000000 -0.000175 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8583675772 A.U. after 5 cycles NFock= 5 Conv=0.99D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000043264 -0.000207618 0.000108333 2 6 0.000042286 0.000315692 -0.000108828 3 6 0.000044420 -0.000315694 -0.000108078 4 1 -0.000043406 0.000207736 0.000108194 5 1 -0.000000186 0.000000388 -0.000000116 6 1 -0.000000250 -0.000000287 0.000000326 7 1 0.000000342 -0.000000502 0.000000016 8 1 0.000000059 0.000000286 0.000000153 ------------------------------------------------------------------- Cartesian Forces: Max 0.000315694 RMS 0.000119036 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000188163 RMS 0.000055483 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 118 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.62D-06 DEPred=-2.62D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.89D-02 DXNew= 5.0454D-01 5.6683D-02 Trust test= 1.00D+00 RLast= 1.89D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01411 0.05359 0.05370 0.05374 0.15986 Eigenvalues --- 0.16000 0.16000 0.16000 0.16080 0.16733 Eigenvalues --- 0.28283 0.34629 0.34636 0.34636 0.34636 Eigenvalues --- 0.34643 0.355781000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.41068830D-02 Quartic linear search produced a step of 0.00039. Iteration 1 RMS(Cart)= 0.00000293 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06486 -0.00000 0.00000 -0.00000 -0.00000 2.06486 R2 2.88897 0.00000 -0.00000 0.00000 0.00000 2.88898 R3 2.06477 -0.00000 0.00000 -0.00000 -0.00000 2.06477 R4 2.06499 -0.00000 -0.00000 -0.00000 -0.00000 2.06499 R5 2.06486 -0.00000 0.00000 -0.00000 -0.00000 2.06486 R6 2.06477 -0.00000 0.00000 -0.00000 -0.00000 2.06477 R7 2.06499 -0.00000 -0.00000 -0.00000 -0.00000 2.06499 A1 1.94339 0.00000 0.00000 0.00000 0.00000 1.94339 A2 1.87808 -0.00006 0.00000 -0.00000 0.00000 1.87808 A3 1.87523 0.00006 -0.00000 -0.00000 -0.00000 1.87523 A4 1.94417 -0.00003 0.00000 0.00000 0.00000 1.94417 A5 1.94296 0.00003 -0.00000 0.00000 0.00000 1.94296 A6 1.87663 -0.00000 0.00000 -0.00000 -0.00000 1.87662 A7 1.94339 0.00000 0.00000 0.00000 0.00000 1.94339 A8 1.94417 -0.00003 0.00000 0.00000 0.00000 1.94417 A9 1.94296 0.00003 -0.00000 0.00000 0.00000 1.94296 A10 1.87808 -0.00006 0.00000 -0.00000 0.00000 1.87808 A11 1.87523 0.00006 -0.00000 -0.00000 -0.00000 1.87523 A12 1.87663 -0.00000 0.00000 -0.00000 -0.00000 1.87662 D1 1.02101 0.00019 0.00000 0.00000 0.00000 1.02102 D2 3.11760 0.00009 0.00000 0.00000 0.00000 3.11760 D3 -1.07113 0.00009 0.00000 -0.00000 0.00000 -1.07113 D4 3.11760 0.00009 0.00000 0.00000 0.00000 3.11760 D5 -1.06900 -0.00002 0.00000 0.00000 0.00001 -1.06899 D6 1.02545 -0.00002 0.00000 -0.00000 0.00000 1.02546 D7 -1.07113 0.00009 0.00000 -0.00000 0.00000 -1.07113 D8 1.02545 -0.00002 0.00000 -0.00000 0.00000 1.02546 D9 3.11990 -0.00002 0.00000 -0.00000 -0.00000 3.11990 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000005 0.001800 YES RMS Displacement 0.000003 0.001200 YES Predicted change in Energy=-5.985024D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0927 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5288 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0926 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0927 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0927 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0926 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0927 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.3478 -DE/DX = 0.0 ! ! A2 A(1,2,5) 107.6061 -DE/DX = -0.0001 ! ! A3 A(1,2,6) 107.4427 -DE/DX = 0.0001 ! ! A4 A(3,2,5) 111.3926 -DE/DX = 0.0 ! ! A5 A(3,2,6) 111.3233 -DE/DX = 0.0 ! ! A6 A(5,2,6) 107.5229 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.3478 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.3926 -DE/DX = 0.0 ! ! A9 A(2,3,8) 111.3234 -DE/DX = 0.0 ! ! A10 A(4,3,7) 107.6061 -DE/DX = -0.0001 ! ! A11 A(4,3,8) 107.4427 -DE/DX = 0.0001 ! ! A12 A(7,3,8) 107.5229 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 58.4998 -DE/DX = 0.0002 ! ! D2 D(1,2,3,7) 178.6253 -DE/DX = 0.0001 ! ! D3 D(1,2,3,8) -61.3714 -DE/DX = 0.0001 ! ! D4 D(5,2,3,4) 178.6253 -DE/DX = 0.0001 ! ! D5 D(5,2,3,7) -61.2492 -DE/DX = 0.0 ! ! D6 D(5,2,3,8) 58.7541 -DE/DX = 0.0 ! ! D7 D(6,2,3,4) -61.3714 -DE/DX = 0.0001 ! ! D8 D(6,2,3,7) 58.7541 -DE/DX = 0.0 ! ! D9 D(6,2,3,8) 178.7574 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00072548 RMS(Int)= 0.00126638 Iteration 2 RMS(Cart)= 0.00000145 RMS(Int)= 0.00126638 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126638 Iteration 1 RMS(Cart)= 0.00042755 RMS(Int)= 0.00074600 Iteration 2 RMS(Cart)= 0.00025199 RMS(Int)= 0.00083139 Iteration 3 RMS(Cart)= 0.00014850 RMS(Int)= 0.00094695 Iteration 4 RMS(Cart)= 0.00008751 RMS(Int)= 0.00103034 Iteration 5 RMS(Cart)= 0.00005156 RMS(Int)= 0.00108349 Iteration 6 RMS(Cart)= 0.00003038 RMS(Int)= 0.00111599 Iteration 7 RMS(Cart)= 0.00001790 RMS(Int)= 0.00113551 Iteration 8 RMS(Cart)= 0.00001055 RMS(Int)= 0.00114713 Iteration 9 RMS(Cart)= 0.00000622 RMS(Int)= 0.00115402 Iteration 10 RMS(Cart)= 0.00000366 RMS(Int)= 0.00115810 Iteration 11 RMS(Cart)= 0.00000216 RMS(Int)= 0.00116050 Iteration 12 RMS(Cart)= 0.00000127 RMS(Int)= 0.00116192 Iteration 13 RMS(Cart)= 0.00000075 RMS(Int)= 0.00116276 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.034163 -0.500741 0.123572 2 6 0 0.006572 0.000262 1.093768 3 6 0 1.426139 -0.000262 1.661218 4 1 0 2.124428 0.500741 0.986435 5 1 0 -0.687260 -0.518522 1.759571 6 1 0 -0.367800 1.017653 0.956450 7 1 0 1.469833 0.518523 2.621835 8 1 0 1.792011 -1.017653 1.819802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092678 0.000000 3 C 2.178833 1.528780 0.000000 4 H 2.531208 2.178833 1.092678 0.000000 5 H 1.761632 1.092627 2.178238 3.089050 0.000000 6 H 1.763667 1.092746 2.179694 2.545446 1.762638 7 H 3.089049 2.178237 1.092627 1.761631 2.544015 8 H 2.545448 2.179694 1.092746 1.763667 2.529732 6 7 8 6 H 0.000000 7 H 2.529730 0.000000 8 H 3.090732 1.762638 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.6997010 19.9600817 19.9544745 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.2050392712 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000284 0.000972 -0.000710 Rot= 1.000000 -0.000081 -0.000000 0.000203 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8583682951 A.U. after 5 cycles NFock= 5 Conv=0.67D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000004940 0.000086081 -0.000056754 2 6 -0.000027469 -0.000326514 0.000071718 3 6 -0.000029505 0.000326503 0.000070823 4 1 0.000042637 -0.000085954 -0.000037828 5 1 -0.000091373 0.000099712 0.000108362 6 1 0.000125957 -0.000064423 -0.000122178 7 1 -0.000008380 -0.000099826 0.000141456 8 1 -0.000006926 0.000064420 -0.000175599 ------------------------------------------------------------------- Cartesian Forces: Max 0.000326514 RMS 0.000125224 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000137299 RMS 0.000074806 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 119 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01410 0.05357 0.05370 0.05376 0.15988 Eigenvalues --- 0.16000 0.16000 0.16000 0.16080 0.16733 Eigenvalues --- 0.28283 0.34629 0.34636 0.34636 0.34636 Eigenvalues --- 0.34643 0.355771000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.23021216D-06 EMin= 1.41036695D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00267846 RMS(Int)= 0.00000573 Iteration 2 RMS(Cart)= 0.00000564 RMS(Int)= 0.00000127 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000127 Iteration 1 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06486 0.00001 0.00000 0.00000 0.00000 2.06487 R2 2.88898 -0.00000 0.00000 -0.00002 -0.00002 2.88895 R3 2.06477 0.00008 0.00000 0.00004 0.00004 2.06480 R4 2.06499 -0.00009 0.00000 -0.00004 -0.00004 2.06495 R5 2.06486 0.00001 0.00000 0.00000 0.00000 2.06487 R6 2.06477 0.00008 0.00000 0.00004 0.00004 2.06480 R7 2.06499 -0.00009 0.00000 -0.00004 -0.00004 2.06495 A1 1.94339 0.00004 0.00000 0.00003 0.00003 1.94342 A2 1.87515 0.00004 0.00000 0.00246 0.00246 1.87761 A3 1.87815 -0.00006 0.00000 -0.00245 -0.00245 1.87571 A4 1.94261 0.00007 0.00000 0.00133 0.00133 1.94394 A5 1.94452 -0.00011 0.00000 -0.00139 -0.00139 1.94314 A6 1.87662 0.00002 0.00000 0.00002 0.00002 1.87664 A7 1.94339 0.00004 0.00000 0.00003 0.00003 1.94342 A8 1.94261 0.00007 0.00000 0.00133 0.00133 1.94394 A9 1.94452 -0.00011 0.00000 -0.00139 -0.00139 1.94314 A10 1.87515 0.00004 0.00000 0.00246 0.00246 1.87761 A11 1.87815 -0.00006 0.00000 -0.00245 -0.00245 1.87571 A12 1.87662 0.00002 0.00000 0.00002 0.00002 1.87664 D1 1.02974 -0.00012 0.00000 0.00000 0.00000 1.02974 D2 3.12155 0.00001 0.00000 0.00404 0.00404 3.12560 D3 -1.06718 -0.00000 0.00000 0.00403 0.00403 -1.06316 D4 3.12156 0.00001 0.00000 0.00404 0.00404 3.12560 D5 -1.06981 0.00014 0.00000 0.00808 0.00808 -1.06174 D6 1.02463 0.00013 0.00000 0.00807 0.00807 1.03270 D7 -1.06718 -0.00000 0.00000 0.00403 0.00403 -1.06315 D8 1.02463 0.00013 0.00000 0.00807 0.00807 1.03270 D9 3.11908 0.00012 0.00000 0.00806 0.00805 3.12713 Item Value Threshold Converged? Maximum Force 0.000126 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.006276 0.001800 NO RMS Displacement 0.002679 0.001200 NO Predicted change in Energy=-2.615778D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.033872 -0.502098 0.124354 2 6 0 0.006352 -0.000633 1.094336 3 6 0 1.425907 0.000633 1.661781 4 1 0 2.123678 0.502098 0.986801 5 1 0 -0.688797 -0.516082 1.761387 6 1 0 -0.366291 1.016863 0.953301 7 1 0 1.469695 0.516083 2.624211 8 1 0 1.793088 -1.016862 1.816481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092680 0.000000 3 C 2.178847 1.528768 0.000000 4 H 2.531254 2.178847 1.092680 0.000000 5 H 1.763236 1.092647 2.179194 3.089772 0.000000 6 H 1.762072 1.092727 2.178678 2.542844 1.762649 7 H 3.089772 2.179193 1.092647 1.763236 2.543406 8 H 2.542844 2.178679 1.092727 1.762072 2.532503 6 7 8 6 H 0.000000 7 H 2.532502 0.000000 8 H 3.089342 1.762649 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.6990820 19.9592011 19.9559640 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.2051887199 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000237 -0.000835 0.000594 Rot= 1.000000 0.000070 0.000000 -0.000174 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8583709102 A.U. after 6 cycles NFock= 6 Conv=0.31D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000029134 -0.000138055 0.000072856 2 6 0.000028163 0.000209970 -0.000073280 3 6 0.000030147 -0.000209971 -0.000072591 4 1 -0.000029189 0.000138178 0.000072754 5 1 -0.000000141 0.000000397 -0.000000136 6 1 -0.000000211 -0.000000306 0.000000315 7 1 0.000000324 -0.000000518 -0.000000028 8 1 0.000000041 0.000000305 0.000000109 ------------------------------------------------------------------- Cartesian Forces: Max 0.000209971 RMS 0.000079313 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000125477 RMS 0.000037000 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 119 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.62D-06 DEPred=-2.62D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.89D-02 DXNew= 5.0454D-01 5.6668D-02 Trust test= 1.00D+00 RLast= 1.89D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01411 0.05362 0.05370 0.05372 0.15986 Eigenvalues --- 0.16000 0.16000 0.16000 0.16081 0.16733 Eigenvalues --- 0.28283 0.34629 0.34636 0.34636 0.34636 Eigenvalues --- 0.34643 0.355771000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.41101710D-02 Quartic linear search produced a step of 0.00040. Iteration 1 RMS(Cart)= 0.00000274 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06487 -0.00000 0.00000 -0.00000 -0.00000 2.06487 R2 2.88895 0.00000 -0.00000 0.00000 0.00000 2.88896 R3 2.06480 -0.00000 0.00000 -0.00000 -0.00000 2.06480 R4 2.06495 -0.00000 -0.00000 -0.00000 -0.00000 2.06495 R5 2.06487 -0.00000 0.00000 -0.00000 -0.00000 2.06487 R6 2.06480 -0.00000 0.00000 -0.00000 -0.00000 2.06480 R7 2.06495 -0.00000 -0.00000 -0.00000 -0.00000 2.06495 A1 1.94342 0.00000 0.00000 0.00000 0.00000 1.94342 A2 1.87761 -0.00004 0.00000 -0.00000 0.00000 1.87761 A3 1.87571 0.00004 -0.00000 -0.00000 -0.00000 1.87571 A4 1.94394 -0.00002 0.00000 0.00000 0.00000 1.94394 A5 1.94314 0.00002 -0.00000 0.00000 0.00000 1.94314 A6 1.87664 -0.00000 0.00000 -0.00000 -0.00000 1.87664 A7 1.94342 0.00000 0.00000 0.00000 0.00000 1.94342 A8 1.94394 -0.00002 0.00000 0.00000 0.00000 1.94394 A9 1.94314 0.00002 -0.00000 0.00000 0.00000 1.94314 A10 1.87761 -0.00004 0.00000 -0.00000 0.00000 1.87761 A11 1.87571 0.00004 -0.00000 -0.00000 -0.00000 1.87571 A12 1.87664 -0.00000 0.00000 -0.00000 -0.00000 1.87664 D1 1.02974 0.00013 0.00000 0.00000 0.00000 1.02974 D2 3.12560 0.00006 0.00000 0.00000 0.00000 3.12560 D3 -1.06316 0.00006 0.00000 -0.00000 0.00000 -1.06315 D4 3.12560 0.00006 0.00000 0.00000 0.00000 3.12560 D5 -1.06174 -0.00001 0.00000 0.00000 0.00001 -1.06173 D6 1.03270 -0.00001 0.00000 -0.00000 0.00000 1.03270 D7 -1.06315 0.00006 0.00000 -0.00000 0.00000 -1.06315 D8 1.03270 -0.00001 0.00000 0.00000 0.00000 1.03270 D9 3.12713 -0.00001 0.00000 -0.00000 -0.00000 3.12713 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000005 0.001800 YES RMS Displacement 0.000003 0.001200 YES Predicted change in Energy=-4.013316D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0927 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5288 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0926 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0927 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0927 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0926 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0927 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.3498 -DE/DX = 0.0 ! ! A2 A(1,2,5) 107.579 -DE/DX = 0.0 ! ! A3 A(1,2,6) 107.4701 -DE/DX = 0.0 ! ! A4 A(3,2,5) 111.3797 -DE/DX = 0.0 ! ! A5 A(3,2,6) 111.3335 -DE/DX = 0.0 ! ! A6 A(5,2,6) 107.5236 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.3498 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.3796 -DE/DX = 0.0 ! ! A9 A(2,3,8) 111.3335 -DE/DX = 0.0 ! ! A10 A(4,3,7) 107.579 -DE/DX = 0.0 ! ! A11 A(4,3,8) 107.4701 -DE/DX = 0.0 ! ! A12 A(7,3,8) 107.5237 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 58.9998 -DE/DX = 0.0001 ! ! D2 D(1,2,3,7) 179.0834 -DE/DX = 0.0001 ! ! D3 D(1,2,3,8) -60.9143 -DE/DX = 0.0001 ! ! D4 D(5,2,3,4) 179.0835 -DE/DX = 0.0001 ! ! D5 D(5,2,3,7) -60.833 -DE/DX = 0.0 ! ! D6 D(5,2,3,8) 59.1693 -DE/DX = 0.0 ! ! D7 D(6,2,3,4) -60.9143 -DE/DX = 0.0001 ! ! D8 D(6,2,3,7) 59.1693 -DE/DX = 0.0 ! ! D9 D(6,2,3,8) 179.1716 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00072618 RMS(Int)= 0.00126638 Iteration 2 RMS(Cart)= 0.00000145 RMS(Int)= 0.00126638 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126638 Iteration 1 RMS(Cart)= 0.00042796 RMS(Int)= 0.00074599 Iteration 2 RMS(Cart)= 0.00025223 RMS(Int)= 0.00083139 Iteration 3 RMS(Cart)= 0.00014864 RMS(Int)= 0.00094694 Iteration 4 RMS(Cart)= 0.00008759 RMS(Int)= 0.00103033 Iteration 5 RMS(Cart)= 0.00005161 RMS(Int)= 0.00108348 Iteration 6 RMS(Cart)= 0.00003041 RMS(Int)= 0.00111597 Iteration 7 RMS(Cart)= 0.00001792 RMS(Int)= 0.00113549 Iteration 8 RMS(Cart)= 0.00001056 RMS(Int)= 0.00114712 Iteration 9 RMS(Cart)= 0.00000622 RMS(Int)= 0.00115401 Iteration 10 RMS(Cart)= 0.00000367 RMS(Int)= 0.00115808 Iteration 11 RMS(Cart)= 0.00000216 RMS(Int)= 0.00116049 Iteration 12 RMS(Cart)= 0.00000127 RMS(Int)= 0.00116190 Iteration 13 RMS(Cart)= 0.00000075 RMS(Int)= 0.00116274 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.035053 -0.504375 0.125456 2 6 0 0.006623 0.000407 1.093654 3 6 0 1.426180 -0.000407 1.661100 4 1 0 2.123775 0.504375 0.988414 5 1 0 -0.687824 -0.515171 1.761336 6 1 0 -0.366364 1.017819 0.952929 7 1 0 1.469026 0.515172 2.623502 8 1 0 1.793398 -1.017819 1.816261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092681 0.000000 3 C 2.178851 1.528770 0.000000 4 H 2.534328 2.178851 1.092681 0.000000 5 H 1.761343 1.092647 2.178082 3.089008 0.000000 6 H 1.763960 1.092726 2.179795 2.542770 1.762645 7 H 3.089008 2.178082 1.092646 1.761343 2.541051 8 H 2.542771 2.179796 1.092726 1.763960 2.532219 6 7 8 6 H 0.000000 7 H 2.532218 0.000000 8 H 3.090912 1.762645 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.6992842 19.9611472 19.9538860 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.2051575681 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000286 0.000970 -0.000715 Rot= 1.000000 -0.000081 -0.000000 0.000203 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8583702961 A.U. after 5 cycles NFock= 5 Conv=0.60D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000009575 0.000154917 -0.000093672 2 6 -0.000042694 -0.000431124 0.000108387 3 6 -0.000043755 0.000431114 0.000107884 4 1 0.000057570 -0.000154785 -0.000074580 5 1 -0.000091282 0.000100255 0.000108098 6 1 0.000125741 -0.000064963 -0.000121995 7 1 -0.000008263 -0.000100375 0.000141203 8 1 -0.000006893 0.000064961 -0.000175325 ------------------------------------------------------------------- Cartesian Forces: Max 0.000431124 RMS 0.000157404 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000183398 RMS 0.000085186 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 120 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01411 0.05355 0.05371 0.05378 0.15988 Eigenvalues --- 0.16000 0.16000 0.16000 0.16081 0.16733 Eigenvalues --- 0.28283 0.34629 0.34636 0.34636 0.34636 Eigenvalues --- 0.34643 0.355771000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.23012966D-06 EMin= 1.41069276D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00267878 RMS(Int)= 0.00000573 Iteration 2 RMS(Cart)= 0.00000564 RMS(Int)= 0.00000127 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000127 Iteration 1 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06487 0.00001 0.00000 0.00000 0.00000 2.06487 R2 2.88896 -0.00000 0.00000 -0.00002 -0.00002 2.88894 R3 2.06480 0.00008 0.00000 0.00004 0.00004 2.06484 R4 2.06495 -0.00009 0.00000 -0.00004 -0.00004 2.06492 R5 2.06487 0.00001 0.00000 0.00000 0.00000 2.06487 R6 2.06480 0.00008 0.00000 0.00004 0.00004 2.06484 R7 2.06495 -0.00009 0.00000 -0.00004 -0.00004 2.06492 A1 1.94342 0.00004 0.00000 0.00004 0.00003 1.94346 A2 1.87468 0.00006 0.00000 0.00246 0.00245 1.87713 A3 1.87863 -0.00008 0.00000 -0.00245 -0.00245 1.87618 A4 1.94238 0.00008 0.00000 0.00134 0.00133 1.94372 A5 1.94470 -0.00012 0.00000 -0.00138 -0.00138 1.94331 A6 1.87664 0.00002 0.00000 0.00001 0.00002 1.87665 A7 1.94342 0.00004 0.00000 0.00004 0.00003 1.94346 A8 1.94238 0.00008 0.00000 0.00134 0.00134 1.94372 A9 1.94470 -0.00012 0.00000 -0.00138 -0.00138 1.94331 A10 1.87468 0.00006 0.00000 0.00246 0.00245 1.87713 A11 1.87863 -0.00008 0.00000 -0.00245 -0.00245 1.87618 A12 1.87664 0.00002 0.00000 0.00001 0.00002 1.87665 D1 1.03847 -0.00018 0.00000 0.00000 0.00000 1.03847 D2 3.12955 -0.00002 0.00000 0.00404 0.00404 3.13359 D3 -1.05921 -0.00003 0.00000 0.00403 0.00403 -1.05518 D4 3.12955 -0.00002 0.00000 0.00404 0.00404 3.13359 D5 -1.06255 0.00014 0.00000 0.00808 0.00808 -1.05447 D6 1.03188 0.00013 0.00000 0.00807 0.00806 1.03995 D7 -1.05920 -0.00003 0.00000 0.00403 0.00403 -1.05518 D8 1.03188 0.00013 0.00000 0.00807 0.00807 1.03995 D9 3.12631 0.00013 0.00000 0.00805 0.00805 3.13436 Item Value Threshold Converged? Maximum Force 0.000126 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.006270 0.001800 NO RMS Displacement 0.002679 0.001200 NO Predicted change in Energy=-2.615403D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.034766 -0.505729 0.126241 2 6 0 0.006400 -0.000486 1.094225 3 6 0 1.425949 0.000486 1.661667 4 1 0 2.123025 0.505728 0.988785 5 1 0 -0.689364 -0.512722 1.763138 6 1 0 -0.364858 1.017016 0.949782 7 1 0 1.468899 0.512723 2.625870 8 1 0 1.794476 -1.017016 1.812943 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092683 0.000000 3 C 2.178870 1.528762 0.000000 4 H 2.534381 2.178870 1.092683 0.000000 5 H 1.762946 1.092666 2.179043 3.089725 0.000000 6 H 1.762365 1.092706 2.178785 2.540177 1.762655 7 H 3.089724 2.179043 1.092666 1.762946 2.540462 8 H 2.540177 2.178786 1.092706 1.762365 2.535006 6 7 8 6 H 0.000000 7 H 2.535005 0.000000 8 H 3.089508 1.762655 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.6988106 19.9585352 19.9569140 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.2052573795 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000239 -0.000833 0.000597 Rot= 1.000000 0.000070 0.000000 -0.000174 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8583729110 A.U. after 5 cycles NFock= 5 Conv=0.97D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000014738 -0.000068743 0.000036799 2 6 0.000013748 0.000104610 -0.000037262 3 6 0.000015763 -0.000104611 -0.000036561 4 1 -0.000014765 0.000068869 0.000036710 5 1 -0.000000158 0.000000356 -0.000000086 6 1 -0.000000193 -0.000000263 0.000000300 7 1 0.000000303 -0.000000482 0.000000020 8 1 0.000000040 0.000000262 0.000000080 ------------------------------------------------------------------- Cartesian Forces: Max 0.000104611 RMS 0.000039610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000062718 RMS 0.000018496 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 120 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.61D-06 DEPred=-2.62D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.89D-02 DXNew= 5.0454D-01 5.6658D-02 Trust test= 1.00D+00 RLast= 1.89D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01411 0.05364 0.05369 0.05371 0.15986 Eigenvalues --- 0.16000 0.16000 0.16000 0.16082 0.16733 Eigenvalues --- 0.28284 0.34629 0.34636 0.34636 0.34636 Eigenvalues --- 0.34644 0.355761000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.41126667D-02 Quartic linear search produced a step of 0.00040. Iteration 1 RMS(Cart)= 0.00000261 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06487 -0.00000 0.00000 -0.00000 -0.00000 2.06487 R2 2.88894 0.00000 -0.00000 0.00000 0.00000 2.88895 R3 2.06484 -0.00000 0.00000 -0.00000 -0.00000 2.06484 R4 2.06492 -0.00000 -0.00000 -0.00000 -0.00000 2.06491 R5 2.06487 -0.00000 0.00000 -0.00000 -0.00000 2.06487 R6 2.06484 -0.00000 0.00000 -0.00000 -0.00000 2.06484 R7 2.06492 -0.00000 -0.00000 -0.00000 -0.00000 2.06491 A1 1.94346 0.00000 0.00000 0.00000 0.00000 1.94346 A2 1.87713 -0.00002 0.00000 -0.00000 0.00000 1.87713 A3 1.87618 0.00002 -0.00000 0.00000 -0.00000 1.87618 A4 1.94372 -0.00001 0.00000 0.00000 0.00000 1.94372 A5 1.94331 0.00001 -0.00000 0.00000 0.00000 1.94331 A6 1.87665 -0.00000 0.00000 -0.00000 -0.00000 1.87665 A7 1.94346 0.00000 0.00000 0.00000 0.00000 1.94346 A8 1.94372 -0.00001 0.00000 0.00000 0.00000 1.94372 A9 1.94331 0.00001 -0.00000 0.00000 0.00000 1.94332 A10 1.87713 -0.00002 0.00000 -0.00000 0.00000 1.87713 A11 1.87618 0.00002 -0.00000 0.00000 -0.00000 1.87618 A12 1.87665 -0.00000 0.00000 -0.00000 -0.00000 1.87665 D1 1.03847 0.00006 0.00000 0.00000 0.00000 1.03847 D2 3.13359 0.00003 0.00000 0.00000 0.00000 3.13359 D3 -1.05518 0.00003 0.00000 -0.00000 0.00000 -1.05518 D4 3.13359 0.00003 0.00000 0.00000 0.00000 3.13359 D5 -1.05447 -0.00001 0.00000 0.00000 0.00001 -1.05447 D6 1.03995 -0.00001 0.00000 0.00000 0.00000 1.03995 D7 -1.05518 0.00003 0.00000 -0.00000 0.00000 -1.05518 D8 1.03995 -0.00001 0.00000 0.00000 0.00000 1.03995 D9 3.13436 -0.00001 0.00000 -0.00000 0.00000 3.13436 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000005 0.001800 YES RMS Displacement 0.000003 0.001200 YES Predicted change in Energy=-2.039742D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0927 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5288 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0927 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0927 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0927 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0927 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0927 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.3519 -DE/DX = 0.0 ! ! A2 A(1,2,5) 107.5517 -DE/DX = 0.0 ! ! A3 A(1,2,6) 107.4974 -DE/DX = 0.0 ! ! A4 A(3,2,5) 111.3668 -DE/DX = 0.0 ! ! A5 A(3,2,6) 111.3437 -DE/DX = 0.0 ! ! A6 A(5,2,6) 107.5242 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.3519 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.3668 -DE/DX = 0.0 ! ! A9 A(2,3,8) 111.3437 -DE/DX = 0.0 ! ! A10 A(4,3,7) 107.5517 -DE/DX = 0.0 ! ! A11 A(4,3,8) 107.4974 -DE/DX = 0.0 ! ! A12 A(7,3,8) 107.5242 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 59.4998 -DE/DX = 0.0001 ! ! D2 D(1,2,3,7) 179.5415 -DE/DX = 0.0 ! ! D3 D(1,2,3,8) -60.4572 -DE/DX = 0.0 ! ! D4 D(5,2,3,4) 179.5415 -DE/DX = 0.0 ! ! D5 D(5,2,3,7) -60.4168 -DE/DX = 0.0 ! ! D6 D(5,2,3,8) 59.5845 -DE/DX = 0.0 ! ! D7 D(6,2,3,4) -60.4572 -DE/DX = 0.0 ! ! D8 D(6,2,3,7) 59.5845 -DE/DX = 0.0 ! ! D9 D(6,2,3,8) 179.5857 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00072689 RMS(Int)= 0.00126638 Iteration 2 RMS(Cart)= 0.00000145 RMS(Int)= 0.00126638 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126638 Iteration 1 RMS(Cart)= 0.00042837 RMS(Int)= 0.00074598 Iteration 2 RMS(Cart)= 0.00025247 RMS(Int)= 0.00083138 Iteration 3 RMS(Cart)= 0.00014878 RMS(Int)= 0.00094693 Iteration 4 RMS(Cart)= 0.00008767 RMS(Int)= 0.00103031 Iteration 5 RMS(Cart)= 0.00005166 RMS(Int)= 0.00108346 Iteration 6 RMS(Cart)= 0.00003044 RMS(Int)= 0.00111596 Iteration 7 RMS(Cart)= 0.00001794 RMS(Int)= 0.00113548 Iteration 8 RMS(Cart)= 0.00001057 RMS(Int)= 0.00114710 Iteration 9 RMS(Cart)= 0.00000623 RMS(Int)= 0.00115399 Iteration 10 RMS(Cart)= 0.00000367 RMS(Int)= 0.00115806 Iteration 11 RMS(Cart)= 0.00000216 RMS(Int)= 0.00116047 Iteration 12 RMS(Cart)= 0.00000127 RMS(Int)= 0.00116189 Iteration 13 RMS(Cart)= 0.00000075 RMS(Int)= 0.00116272 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.035956 -0.508000 0.127352 2 6 0 0.006673 0.000552 1.093538 3 6 0 1.426225 -0.000552 1.660981 4 1 0 2.123122 0.508000 0.990410 5 1 0 -0.688384 -0.511814 1.763086 6 1 0 -0.364933 1.017971 0.949405 7 1 0 1.468225 0.511815 2.625157 8 1 0 1.794789 -1.017970 1.812722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092683 0.000000 3 C 2.178875 1.528764 0.000000 4 H 2.537467 2.178875 1.092683 0.000000 5 H 1.761052 1.092666 2.177931 3.088951 0.000000 6 H 1.764252 1.092706 2.179902 2.540112 1.762651 7 H 3.088950 2.177931 1.092666 1.761052 2.538099 8 H 2.540112 2.179902 1.092706 1.764252 2.534721 6 7 8 6 H 0.000000 7 H 2.534720 0.000000 8 H 3.091079 1.762651 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.6990489 19.9621224 19.9531909 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.2052271984 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000288 0.000968 -0.000720 Rot= 1.000000 -0.000081 -0.000000 0.000202 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8583709634 A.U. after 5 cycles NFock= 5 Conv=0.93D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000024362 0.000223472 -0.000131191 2 6 -0.000058188 -0.000535289 0.000145765 3 6 -0.000058299 0.000535281 0.000145645 4 1 0.000072721 -0.000223337 -0.000111955 5 1 -0.000091117 0.000100857 0.000107760 6 1 0.000125554 -0.000065583 -0.000121806 7 1 -0.000008148 -0.000100981 0.000140846 8 1 -0.000006885 0.000065580 -0.000175063 ------------------------------------------------------------------- Cartesian Forces: Max 0.000535289 RMS 0.000192336 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000246209 RMS 0.000098004 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 121 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01411 0.05353 0.05371 0.05381 0.15988 Eigenvalues --- 0.16000 0.16000 0.16000 0.16083 0.16733 Eigenvalues --- 0.28284 0.34629 0.34636 0.34636 0.34636 Eigenvalues --- 0.34644 0.355761000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.23062145D-06 EMin= 1.41093947D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00267934 RMS(Int)= 0.00000574 Iteration 2 RMS(Cart)= 0.00000565 RMS(Int)= 0.00000127 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000127 Iteration 1 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06487 0.00001 0.00000 0.00000 0.00000 2.06488 R2 2.88895 -0.00000 0.00000 -0.00001 -0.00001 2.88894 R3 2.06484 0.00008 0.00000 0.00004 0.00004 2.06488 R4 2.06491 -0.00009 0.00000 -0.00004 -0.00004 2.06488 R5 2.06487 0.00001 0.00000 0.00000 0.00000 2.06488 R6 2.06484 0.00008 0.00000 0.00004 0.00004 2.06488 R7 2.06491 -0.00009 0.00000 -0.00004 -0.00004 2.06488 A1 1.94346 0.00004 0.00000 0.00004 0.00004 1.94350 A2 1.87420 0.00009 0.00000 0.00246 0.00245 1.87665 A3 1.87910 -0.00010 0.00000 -0.00245 -0.00245 1.87666 A4 1.94216 0.00009 0.00000 0.00134 0.00134 1.94349 A5 1.94488 -0.00013 0.00000 -0.00138 -0.00138 1.94349 A6 1.87665 0.00002 0.00000 0.00001 0.00001 1.87666 A7 1.94346 0.00004 0.00000 0.00004 0.00004 1.94350 A8 1.94216 0.00009 0.00000 0.00134 0.00134 1.94349 A9 1.94488 -0.00013 0.00000 -0.00138 -0.00138 1.94349 A10 1.87420 0.00009 0.00000 0.00246 0.00245 1.87665 A11 1.87911 -0.00010 0.00000 -0.00245 -0.00245 1.87666 A12 1.87665 0.00002 0.00000 0.00001 0.00001 1.87666 D1 1.04719 -0.00025 0.00000 0.00000 0.00000 1.04719 D2 3.13755 -0.00005 0.00000 0.00404 0.00404 3.14159 D3 -1.05123 -0.00006 0.00000 0.00403 0.00403 -1.04720 D4 3.13755 -0.00005 0.00000 0.00404 0.00404 3.14159 D5 -1.05528 0.00015 0.00000 0.00808 0.00808 -1.04721 D6 1.03913 0.00014 0.00000 0.00806 0.00806 1.04719 D7 -1.05123 -0.00006 0.00000 0.00403 0.00403 -1.04720 D8 1.03913 0.00014 0.00000 0.00806 0.00806 1.04719 D9 3.13354 0.00013 0.00000 0.00805 0.00805 3.14159 Item Value Threshold Converged? Maximum Force 0.000126 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.006265 0.001800 NO RMS Displacement 0.002680 0.001200 NO Predicted change in Energy=-2.615314D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.035671 -0.509349 0.128142 2 6 0 0.006446 -0.000339 1.094111 3 6 0 1.425994 0.000340 1.661553 4 1 0 2.122371 0.509349 0.990786 5 1 0 -0.689928 -0.509355 1.764876 6 1 0 -0.363429 1.017155 0.946260 7 1 0 1.468110 0.509356 2.627518 8 1 0 1.795868 -1.017154 1.809407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092685 0.000000 3 C 2.178898 1.528760 0.000000 4 H 2.537528 2.178898 1.092685 0.000000 5 H 1.762655 1.092685 2.178897 3.089661 0.000000 6 H 1.762656 1.092685 2.178897 2.537529 1.762659 7 H 3.089660 2.178896 1.092685 1.762655 2.537529 8 H 2.537529 2.178897 1.092685 1.762656 2.537524 6 7 8 6 H 0.000000 7 H 2.537523 0.000000 8 H 3.089660 1.762658 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.6987272 19.9577768 19.9577664 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.2052802048 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000240 -0.000831 0.000601 Rot= 1.000000 0.000069 0.000000 -0.000174 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8583735784 A.U. after 6 cycles NFock= 6 Conv=0.31D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000000087 0.000000260 0.000000159 2 6 -0.000000924 -0.000000284 -0.000000557 3 6 0.000001090 0.000000283 0.000000143 4 1 -0.000000123 -0.000000132 0.000000067 5 1 -0.000000115 0.000000369 -0.000000108 6 1 -0.000000156 -0.000000278 0.000000282 7 1 0.000000288 -0.000000496 -0.000000026 8 1 0.000000026 0.000000278 0.000000040 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001090 RMS 0.000000378 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001273 RMS 0.000000302 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 121 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.61D-06 DEPred=-2.62D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.89D-02 DXNew= 5.0454D-01 5.6654D-02 Trust test= 1.00D+00 RLast= 1.89D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01411 0.05367 0.05367 0.05371 0.15986 Eigenvalues --- 0.16000 0.16000 0.16000 0.16084 0.16733 Eigenvalues --- 0.28284 0.34629 0.34636 0.34636 0.34636 Eigenvalues --- 0.34644 0.355751000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.41139170D-02 Quartic linear search produced a step of 0.00042. Iteration 1 RMS(Cart)= 0.00000251 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06488 -0.00000 0.00000 -0.00000 -0.00000 2.06488 R2 2.88894 0.00000 -0.00000 0.00000 0.00000 2.88894 R3 2.06488 -0.00000 0.00000 -0.00000 -0.00000 2.06487 R4 2.06488 -0.00000 -0.00000 -0.00000 -0.00000 2.06488 R5 2.06488 -0.00000 0.00000 -0.00000 -0.00000 2.06488 R6 2.06488 -0.00000 0.00000 -0.00000 -0.00000 2.06488 R7 2.06488 -0.00000 -0.00000 -0.00000 -0.00000 2.06488 A1 1.94350 -0.00000 0.00000 0.00000 0.00000 1.94350 A2 1.87665 -0.00000 0.00000 0.00000 0.00000 1.87665 A3 1.87666 -0.00000 -0.00000 0.00000 -0.00000 1.87666 A4 1.94349 0.00000 0.00000 0.00000 0.00000 1.94350 A5 1.94349 0.00000 -0.00000 0.00000 0.00000 1.94350 A6 1.87666 -0.00000 0.00000 -0.00000 -0.00000 1.87666 A7 1.94350 -0.00000 0.00000 0.00000 0.00000 1.94350 A8 1.94349 0.00000 0.00000 0.00000 0.00000 1.94350 A9 1.94349 0.00000 -0.00000 0.00000 0.00000 1.94350 A10 1.87665 -0.00000 0.00000 0.00000 0.00000 1.87665 A11 1.87666 -0.00000 -0.00000 0.00000 -0.00000 1.87666 A12 1.87666 -0.00000 0.00000 -0.00000 -0.00000 1.87666 D1 1.04719 -0.00000 0.00000 0.00000 0.00000 1.04720 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 -1.04720 -0.00000 0.00000 -0.00000 0.00000 -1.04720 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 -1.04721 0.00000 0.00000 0.00000 0.00001 -1.04720 D6 1.04719 0.00000 0.00000 0.00000 0.00000 1.04719 D7 -1.04720 -0.00000 0.00000 -0.00000 0.00000 -1.04720 D8 1.04719 0.00000 0.00000 0.00000 0.00000 1.04719 D9 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000005 0.001800 YES RMS Displacement 0.000003 0.001200 YES Predicted change in Energy=-6.219147D-12 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0927 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5288 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0927 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0927 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0927 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0927 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0927 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.3541 -DE/DX = 0.0 ! ! A2 A(1,2,5) 107.5243 -DE/DX = 0.0 ! ! A3 A(1,2,6) 107.5245 -DE/DX = 0.0 ! ! A4 A(3,2,5) 111.354 -DE/DX = 0.0 ! ! A5 A(3,2,6) 111.354 -DE/DX = 0.0 ! ! A6 A(5,2,6) 107.5247 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.3542 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.354 -DE/DX = 0.0 ! ! A9 A(2,3,8) 111.354 -DE/DX = 0.0 ! ! A10 A(4,3,7) 107.5243 -DE/DX = 0.0 ! ! A11 A(4,3,8) 107.5245 -DE/DX = 0.0 ! ! A12 A(7,3,8) 107.5247 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 59.9998 -DE/DX = 0.0 ! ! D2 D(1,2,3,7) 179.9996 -DE/DX = 0.0 ! ! D3 D(1,2,3,8) -60.0002 -DE/DX = 0.0 ! ! D4 D(5,2,3,4) 179.9996 -DE/DX = 0.0 ! ! D5 D(5,2,3,7) -60.0006 -DE/DX = 0.0 ! ! D6 D(5,2,3,8) 59.9996 -DE/DX = 0.0 ! ! D7 D(6,2,3,4) -60.0002 -DE/DX = 0.0 ! ! D8 D(6,2,3,7) 59.9996 -DE/DX = 0.0 ! ! D9 D(6,2,3,8) 179.9998 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00072759 RMS(Int)= 0.00126637 Iteration 2 RMS(Cart)= 0.00000145 RMS(Int)= 0.00126637 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126637 Iteration 1 RMS(Cart)= 0.00042879 RMS(Int)= 0.00074598 Iteration 2 RMS(Cart)= 0.00025271 RMS(Int)= 0.00083137 Iteration 3 RMS(Cart)= 0.00014892 RMS(Int)= 0.00094692 Iteration 4 RMS(Cart)= 0.00008776 RMS(Int)= 0.00103030 Iteration 5 RMS(Cart)= 0.00005171 RMS(Int)= 0.00108344 Iteration 6 RMS(Cart)= 0.00003047 RMS(Int)= 0.00111594 Iteration 7 RMS(Cart)= 0.00001795 RMS(Int)= 0.00113546 Iteration 8 RMS(Cart)= 0.00001058 RMS(Int)= 0.00114708 Iteration 9 RMS(Cart)= 0.00000623 RMS(Int)= 0.00115397 Iteration 10 RMS(Cart)= 0.00000367 RMS(Int)= 0.00115804 Iteration 11 RMS(Cart)= 0.00000216 RMS(Int)= 0.00116044 Iteration 12 RMS(Cart)= 0.00000127 RMS(Int)= 0.00116186 Iteration 13 RMS(Cart)= 0.00000075 RMS(Int)= 0.00116270 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.036869 -0.511615 0.129261 2 6 0 0.006722 0.000696 1.093419 3 6 0 1.426271 -0.000696 1.660862 4 1 0 2.122468 0.511614 0.992423 5 1 0 -0.688941 -0.508450 1.764824 6 1 0 -0.363506 1.018107 0.945880 7 1 0 1.467431 0.508451 2.626800 8 1 0 1.796185 -1.018106 1.809184 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092686 0.000000 3 C 2.178903 1.528762 0.000000 4 H 2.540626 2.178903 1.092686 0.000000 5 H 1.760759 1.092685 2.177784 3.088876 0.000000 6 H 1.764541 1.092685 2.180013 2.537472 1.762655 7 H 3.088875 2.177784 1.092685 1.760759 2.535158 8 H 2.537472 2.180013 1.092685 1.764541 2.537237 6 7 8 6 H 0.000000 7 H 2.537236 0.000000 8 H 3.091233 1.762655 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.6990158 19.9630137 19.9523974 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.2052547411 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000290 0.000965 -0.000726 Rot= 1.000000 -0.000081 -0.000000 0.000202 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8583702967 A.U. after 5 cycles NFock= 5 Conv=0.84D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000039401 0.000291719 -0.000169257 2 6 -0.000073951 -0.000639023 0.000183591 3 6 -0.000072957 0.000639015 0.000183916 4 1 0.000088067 -0.000291584 -0.000149899 5 1 -0.000091023 0.000101409 0.000107488 6 1 0.000125336 -0.000066124 -0.000121634 7 1 -0.000008028 -0.000101535 0.000140584 8 1 -0.000006847 0.000066121 -0.000174789 ------------------------------------------------------------------- Cartesian Forces: Max 0.000639023 RMS 0.000228734 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000309053 RMS 0.000112431 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 122 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01411 0.05350 0.05371 0.05383 0.15988 Eigenvalues --- 0.16000 0.16000 0.16000 0.16084 0.16733 Eigenvalues --- 0.28284 0.34629 0.34636 0.34636 0.34636 Eigenvalues --- 0.34644 0.355751000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.23177487D-06 EMin= 1.41106170D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00268020 RMS(Int)= 0.00000574 Iteration 2 RMS(Cart)= 0.00000565 RMS(Int)= 0.00000127 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000127 Iteration 1 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06488 0.00001 0.00000 0.00000 0.00000 2.06488 R2 2.88894 -0.00000 0.00000 -0.00000 -0.00000 2.88894 R3 2.06488 0.00008 0.00000 0.00004 0.00004 2.06491 R4 2.06488 -0.00009 0.00000 -0.00004 -0.00004 2.06484 R5 2.06488 0.00001 0.00000 0.00000 0.00000 2.06488 R6 2.06488 0.00008 0.00000 0.00004 0.00004 2.06491 R7 2.06488 -0.00009 0.00000 -0.00004 -0.00004 2.06484 A1 1.94350 0.00004 0.00000 0.00004 0.00004 1.94354 A2 1.87372 0.00011 0.00000 0.00245 0.00245 1.87617 A3 1.87958 -0.00012 0.00000 -0.00245 -0.00245 1.87713 A4 1.94193 0.00010 0.00000 0.00134 0.00134 1.94327 A5 1.94506 -0.00014 0.00000 -0.00138 -0.00138 1.94368 A6 1.87665 0.00002 0.00000 0.00001 0.00001 1.87667 A7 1.94350 0.00004 0.00000 0.00004 0.00004 1.94354 A8 1.94193 0.00010 0.00000 0.00134 0.00134 1.94327 A9 1.94506 -0.00014 0.00000 -0.00138 -0.00138 1.94368 A10 1.87372 0.00011 0.00000 0.00245 0.00245 1.87617 A11 1.87958 -0.00012 0.00000 -0.00245 -0.00245 1.87713 A12 1.87665 0.00002 0.00000 0.00001 0.00001 1.87667 D1 1.05592 -0.00031 0.00000 0.00000 0.00000 1.05592 D2 -3.13764 -0.00008 0.00000 0.00404 0.00404 -3.13360 D3 -1.04325 -0.00009 0.00000 0.00403 0.00403 -1.03922 D4 -3.13764 -0.00008 0.00000 0.00404 0.00404 -3.13360 D5 -1.04802 0.00016 0.00000 0.00808 0.00808 -1.03994 D6 1.04637 0.00015 0.00000 0.00806 0.00806 1.05444 D7 -1.04325 -0.00009 0.00000 0.00403 0.00403 -1.03922 D8 1.04637 0.00015 0.00000 0.00806 0.00806 1.05444 D9 3.14076 0.00014 0.00000 0.00805 0.00805 -3.13437 Item Value Threshold Converged? Maximum Force 0.000126 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.006260 0.001800 NO RMS Displacement 0.002681 0.001200 NO Predicted change in Energy=-2.615555D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.036588 -0.512961 0.130055 2 6 0 0.006492 -0.000193 1.093994 3 6 0 1.426041 0.000194 1.661437 4 1 0 2.121717 0.512961 0.992804 5 1 0 -0.690489 -0.505981 1.766600 6 1 0 -0.362004 1.017277 0.942736 7 1 0 1.467328 0.505982 2.629154 8 1 0 1.797265 -1.017277 1.805871 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092687 0.000000 3 C 2.178931 1.528762 0.000000 4 H 2.540695 2.178932 1.092687 0.000000 5 H 1.762361 1.092704 2.178754 3.089580 0.000000 6 H 1.762945 1.092664 2.179013 2.534899 1.762660 7 H 3.089579 2.178754 1.092704 1.762361 2.534608 8 H 2.534898 2.179013 1.092664 1.762945 2.540056 6 7 8 6 H 0.000000 7 H 2.540056 0.000000 8 H 3.089799 1.762660 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.6988405 19.9585522 19.9568956 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.2052580285 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000241 -0.000829 0.000604 Rot= 1.000000 0.000069 0.000000 -0.000173 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8583729120 A.U. after 6 cycles NFock= 6 Conv=0.30D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000014818 0.000068911 -0.000037040 2 6 -0.000015868 -0.000104652 0.000036639 3 6 -0.000013724 0.000104651 0.000037392 4 1 0.000014721 -0.000068784 -0.000037155 5 1 -0.000000100 0.000000354 -0.000000090 6 1 -0.000000126 -0.000000267 0.000000267 7 1 0.000000265 -0.000000480 -0.000000024 8 1 0.000000014 0.000000268 0.000000010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000104652 RMS 0.000039662 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000062878 RMS 0.000018542 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 122 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.62D-06 DEPred=-2.62D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.89D-02 DXNew= 5.0454D-01 5.6655D-02 Trust test= 1.00D+00 RLast= 1.89D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01411 0.05364 0.05369 0.05371 0.15986 Eigenvalues --- 0.16000 0.16000 0.16000 0.16085 0.16733 Eigenvalues --- 0.28284 0.34629 0.34636 0.34636 0.34636 Eigenvalues --- 0.34644 0.355741000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.41143226D-02 Quartic linear search produced a step of 0.00042. Iteration 1 RMS(Cart)= 0.00000241 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06488 -0.00000 0.00000 -0.00000 -0.00000 2.06488 R2 2.88894 0.00000 -0.00000 0.00000 0.00000 2.88895 R3 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R4 2.06484 -0.00000 -0.00000 -0.00000 -0.00000 2.06484 R5 2.06488 -0.00000 0.00000 -0.00000 -0.00000 2.06488 R6 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R7 2.06484 -0.00000 -0.00000 -0.00000 -0.00000 2.06484 A1 1.94354 -0.00000 0.00000 -0.00000 -0.00000 1.94354 A2 1.87617 0.00002 0.00000 0.00000 0.00000 1.87617 A3 1.87713 -0.00002 -0.00000 0.00000 -0.00000 1.87713 A4 1.94327 0.00001 0.00000 0.00000 0.00000 1.94328 A5 1.94368 -0.00001 -0.00000 0.00000 0.00000 1.94368 A6 1.87667 -0.00000 0.00000 -0.00000 -0.00000 1.87666 A7 1.94354 -0.00000 0.00000 -0.00000 -0.00000 1.94354 A8 1.94327 0.00001 0.00000 0.00000 0.00000 1.94327 A9 1.94368 -0.00001 -0.00000 0.00000 0.00000 1.94368 A10 1.87617 0.00002 0.00000 0.00000 0.00000 1.87617 A11 1.87713 -0.00002 -0.00000 0.00000 -0.00000 1.87713 A12 1.87667 -0.00000 0.00000 -0.00000 -0.00000 1.87666 D1 1.05592 -0.00006 0.00000 0.00000 0.00000 1.05592 D2 -3.13360 -0.00003 0.00000 0.00000 0.00000 -3.13360 D3 -1.03922 -0.00003 0.00000 -0.00000 0.00000 -1.03922 D4 -3.13360 -0.00003 0.00000 0.00000 0.00000 -3.13360 D5 -1.03994 0.00001 0.00000 0.00000 0.00001 -1.03994 D6 1.05444 0.00001 0.00000 0.00000 0.00000 1.05444 D7 -1.03922 -0.00003 0.00000 -0.00000 0.00000 -1.03922 D8 1.05444 0.00001 0.00000 0.00000 0.00000 1.05444 D9 -3.13437 0.00001 0.00000 -0.00000 0.00000 -3.13437 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000005 0.001800 YES RMS Displacement 0.000002 0.001200 YES Predicted change in Energy=-1.916989D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0927 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5288 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0927 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0927 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0927 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0927 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0927 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.3566 -DE/DX = 0.0 ! ! A2 A(1,2,5) 107.4968 -DE/DX = 0.0 ! ! A3 A(1,2,6) 107.5514 -DE/DX = 0.0 ! ! A4 A(3,2,5) 111.3414 -DE/DX = 0.0 ! ! A5 A(3,2,6) 111.3645 -DE/DX = 0.0 ! ! A6 A(5,2,6) 107.525 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.3566 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.3413 -DE/DX = 0.0 ! ! A9 A(2,3,8) 111.3645 -DE/DX = 0.0 ! ! A10 A(4,3,7) 107.4968 -DE/DX = 0.0 ! ! A11 A(4,3,8) 107.5514 -DE/DX = 0.0 ! ! A12 A(7,3,8) 107.525 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 60.4998 -DE/DX = -0.0001 ! ! D2 D(1,2,3,7) -179.5422 -DE/DX = 0.0 ! ! D3 D(1,2,3,8) -59.5432 -DE/DX = 0.0 ! ! D4 D(5,2,3,4) -179.5423 -DE/DX = 0.0 ! ! D5 D(5,2,3,7) -59.5843 -DE/DX = 0.0 ! ! D6 D(5,2,3,8) 60.4147 -DE/DX = 0.0 ! ! D7 D(6,2,3,4) -59.5432 -DE/DX = 0.0 ! ! D8 D(6,2,3,7) 60.4148 -DE/DX = 0.0 ! ! D9 D(6,2,3,8) -179.5861 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00072830 RMS(Int)= 0.00126637 Iteration 2 RMS(Cart)= 0.00000144 RMS(Int)= 0.00126637 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126637 Iteration 1 RMS(Cart)= 0.00042920 RMS(Int)= 0.00074596 Iteration 2 RMS(Cart)= 0.00025295 RMS(Int)= 0.00083135 Iteration 3 RMS(Cart)= 0.00014906 RMS(Int)= 0.00094690 Iteration 4 RMS(Cart)= 0.00008784 RMS(Int)= 0.00103028 Iteration 5 RMS(Cart)= 0.00005176 RMS(Int)= 0.00108342 Iteration 6 RMS(Cart)= 0.00003050 RMS(Int)= 0.00111592 Iteration 7 RMS(Cart)= 0.00001797 RMS(Int)= 0.00113543 Iteration 8 RMS(Cart)= 0.00001059 RMS(Int)= 0.00114705 Iteration 9 RMS(Cart)= 0.00000624 RMS(Int)= 0.00115394 Iteration 10 RMS(Cart)= 0.00000368 RMS(Int)= 0.00115801 Iteration 11 RMS(Cart)= 0.00000217 RMS(Int)= 0.00116042 Iteration 12 RMS(Cart)= 0.00000128 RMS(Int)= 0.00116184 Iteration 13 RMS(Cart)= 0.00000075 RMS(Int)= 0.00116267 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.037794 -0.515220 0.131184 2 6 0 0.006769 0.000839 1.093298 3 6 0 1.426320 -0.000839 1.660741 4 1 0 2.121813 0.515220 0.994453 5 1 0 -0.689494 -0.505079 1.766548 6 1 0 -0.362083 1.018227 0.942352 7 1 0 1.466644 0.505080 2.628430 8 1 0 1.797586 -1.018227 1.805647 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092687 0.000000 3 C 2.178937 1.528764 0.000000 4 H 2.543805 2.178937 1.092688 0.000000 5 H 1.760463 1.092703 2.177642 3.088784 0.000000 6 H 1.764827 1.092664 2.180129 2.534851 1.762656 7 H 3.088783 2.177641 1.092704 1.760463 2.532230 8 H 2.534850 2.180129 1.092664 1.764827 2.539767 6 7 8 6 H 0.000000 7 H 2.539768 0.000000 8 H 3.091374 1.762656 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.6991698 19.9638154 19.9515006 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.2052353673 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000292 0.000963 -0.000731 Rot= 1.000000 -0.000080 -0.000000 0.000201 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8583682961 A.U. after 5 cycles NFock= 5 Conv=0.96D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000054693 0.000359603 -0.000207880 2 6 -0.000089982 -0.000742203 0.000222018 3 6 -0.000087834 0.000742198 0.000222808 4 1 0.000103615 -0.000359470 -0.000188421 5 1 -0.000090896 0.000101988 0.000107182 6 1 0.000125130 -0.000066698 -0.000121461 7 1 -0.000007909 -0.000102113 0.000140274 8 1 -0.000006817 0.000066695 -0.000174519 ------------------------------------------------------------------- Cartesian Forces: Max 0.000742203 RMS 0.000265956 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000371896 RMS 0.000127919 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 123 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01411 0.05348 0.05371 0.05386 0.15988 Eigenvalues --- 0.16000 0.16000 0.16000 0.16085 0.16733 Eigenvalues --- 0.28284 0.34629 0.34636 0.34636 0.34636 Eigenvalues --- 0.34644 0.355741000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.23348725D-06 EMin= 1.41109955D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00268130 RMS(Int)= 0.00000575 Iteration 2 RMS(Cart)= 0.00000565 RMS(Int)= 0.00000127 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000127 Iteration 1 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06488 0.00001 0.00000 0.00000 0.00000 2.06488 R2 2.88895 0.00000 0.00000 0.00001 0.00001 2.88895 R3 2.06491 0.00008 0.00000 0.00004 0.00004 2.06495 R4 2.06484 -0.00009 0.00000 -0.00004 -0.00004 2.06480 R5 2.06488 0.00001 0.00000 0.00000 0.00000 2.06488 R6 2.06491 0.00008 0.00000 0.00004 0.00004 2.06495 R7 2.06484 -0.00009 0.00000 -0.00004 -0.00004 2.06480 A1 1.94354 0.00004 0.00000 0.00004 0.00004 1.94358 A2 1.87324 0.00013 0.00000 0.00245 0.00245 1.87569 A3 1.88005 -0.00014 0.00000 -0.00245 -0.00245 1.87759 A4 1.94171 0.00011 0.00000 0.00134 0.00134 1.94305 A5 1.94524 -0.00015 0.00000 -0.00138 -0.00138 1.94386 A6 1.87666 0.00002 0.00000 0.00001 0.00001 1.87667 A7 1.94354 0.00004 0.00000 0.00004 0.00004 1.94359 A8 1.94171 0.00011 0.00000 0.00134 0.00134 1.94305 A9 1.94524 -0.00015 0.00000 -0.00138 -0.00138 1.94386 A10 1.87324 0.00013 0.00000 0.00245 0.00245 1.87569 A11 1.88005 -0.00014 0.00000 -0.00245 -0.00245 1.87759 A12 1.87666 0.00002 0.00000 0.00001 0.00001 1.87667 D1 1.06465 -0.00037 0.00000 0.00000 0.00000 1.06465 D2 -3.12965 -0.00011 0.00000 0.00404 0.00404 -3.12561 D3 -1.03528 -0.00011 0.00000 0.00403 0.00403 -1.03125 D4 -3.12965 -0.00011 0.00000 0.00404 0.00404 -3.12561 D5 -1.04075 0.00016 0.00000 0.00808 0.00808 -1.03268 D6 1.05362 0.00015 0.00000 0.00807 0.00807 1.06168 D7 -1.03528 -0.00011 0.00000 0.00403 0.00403 -1.03125 D8 1.05362 0.00015 0.00000 0.00807 0.00807 1.06168 D9 -3.13520 0.00014 0.00000 0.00806 0.00805 -3.12714 Item Value Threshold Converged? Maximum Force 0.000126 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.006256 0.001800 NO RMS Displacement 0.002682 0.001200 NO Predicted change in Energy=-2.616076D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.037516 -0.516563 0.131982 2 6 0 0.006536 -0.000048 1.093876 3 6 0 1.426091 0.000049 1.661321 4 1 0 2.121062 0.516562 0.994839 5 1 0 -0.691046 -0.502600 1.768312 6 1 0 -0.360583 1.017385 0.939208 7 1 0 1.466552 0.502600 2.630778 8 1 0 1.798667 -1.017384 1.802336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092689 0.000000 3 C 2.178970 1.528767 0.000000 4 H 2.543880 2.178971 1.092689 0.000000 5 H 1.762065 1.092722 2.178617 3.089482 0.000000 6 H 1.763231 1.092643 2.179133 2.532287 1.762660 7 H 3.089482 2.178617 1.092722 1.762065 2.531700 8 H 2.532286 2.179133 1.092643 1.763231 2.542603 6 7 8 6 H 0.000000 7 H 2.542604 0.000000 8 H 3.089925 1.762660 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.6991431 19.9592397 19.9559236 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.2051904568 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000243 -0.000827 0.000608 Rot= 1.000000 0.000069 0.000000 -0.000173 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8583709122 A.U. after 6 cycles NFock= 6 Conv=0.30D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000029959 0.000137191 -0.000074749 2 6 -0.000031061 -0.000208469 0.000074347 3 6 -0.000028710 0.000208468 0.000075184 4 1 0.000029747 -0.000137068 -0.000074911 5 1 -0.000000090 0.000000340 -0.000000074 6 1 -0.000000097 -0.000000252 0.000000245 7 1 0.000000246 -0.000000464 -0.000000021 8 1 0.000000007 0.000000254 -0.000000021 ------------------------------------------------------------------- Cartesian Forces: Max 0.000208469 RMS 0.000079183 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000125651 RMS 0.000037050 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 123 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.62D-06 DEPred=-2.62D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.89D-02 DXNew= 5.0454D-01 5.6662D-02 Trust test= 1.00D+00 RLast= 1.89D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01411 0.05362 0.05371 0.05372 0.15986 Eigenvalues --- 0.16000 0.16000 0.16000 0.16086 0.16733 Eigenvalues --- 0.28284 0.34629 0.34636 0.34636 0.34636 Eigenvalues --- 0.34644 0.355741000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.41136854D-02 Quartic linear search produced a step of 0.00043. Iteration 1 RMS(Cart)= 0.00000239 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06488 -0.00000 0.00000 -0.00000 -0.00000 2.06488 R2 2.88895 0.00000 0.00000 0.00000 0.00000 2.88896 R3 2.06495 -0.00000 0.00000 -0.00000 -0.00000 2.06494 R4 2.06480 -0.00000 -0.00000 -0.00000 -0.00000 2.06480 R5 2.06488 -0.00000 0.00000 -0.00000 -0.00000 2.06488 R6 2.06495 -0.00000 0.00000 -0.00000 -0.00000 2.06495 R7 2.06480 -0.00000 -0.00000 -0.00000 -0.00000 2.06480 A1 1.94358 -0.00000 0.00000 -0.00000 -0.00000 1.94358 A2 1.87569 0.00004 0.00000 0.00000 0.00000 1.87569 A3 1.87759 -0.00004 -0.00000 0.00000 -0.00000 1.87759 A4 1.94305 0.00002 0.00000 0.00000 0.00000 1.94306 A5 1.94386 -0.00002 -0.00000 0.00000 0.00000 1.94386 A6 1.87667 -0.00000 0.00000 -0.00000 -0.00000 1.87667 A7 1.94359 -0.00000 0.00000 -0.00000 -0.00000 1.94358 A8 1.94305 0.00002 0.00000 0.00000 0.00000 1.94306 A9 1.94386 -0.00002 -0.00000 0.00000 0.00000 1.94386 A10 1.87569 0.00004 0.00000 0.00000 0.00000 1.87569 A11 1.87759 -0.00004 -0.00000 0.00000 -0.00000 1.87759 A12 1.87667 -0.00000 0.00000 -0.00000 -0.00000 1.87667 D1 1.06465 -0.00013 0.00000 0.00000 0.00000 1.06465 D2 -3.12561 -0.00006 0.00000 0.00000 0.00000 -3.12560 D3 -1.03125 -0.00006 0.00000 -0.00000 0.00000 -1.03125 D4 -3.12561 -0.00006 0.00000 0.00000 0.00000 -3.12560 D5 -1.03268 0.00001 0.00000 0.00000 0.00001 -1.03267 D6 1.06168 0.00001 0.00000 0.00000 0.00000 1.06169 D7 -1.03125 -0.00006 0.00000 -0.00000 0.00000 -1.03125 D8 1.06168 0.00001 0.00000 0.00000 0.00000 1.06169 D9 -3.12714 0.00001 0.00000 -0.00000 0.00000 -3.12714 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000005 0.001800 YES RMS Displacement 0.000002 0.001200 YES Predicted change in Energy=-3.895419D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0927 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5288 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0927 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0926 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0927 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0927 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0926 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.3592 -DE/DX = 0.0 ! ! A2 A(1,2,5) 107.4691 -DE/DX = 0.0 ! ! A3 A(1,2,6) 107.5782 -DE/DX = 0.0 ! ! A4 A(3,2,5) 111.3288 -DE/DX = 0.0 ! ! A5 A(3,2,6) 111.3751 -DE/DX = 0.0 ! ! A6 A(5,2,6) 107.5252 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.3592 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.3288 -DE/DX = 0.0 ! ! A9 A(2,3,8) 111.375 -DE/DX = 0.0 ! ! A10 A(4,3,7) 107.4691 -DE/DX = 0.0 ! ! A11 A(4,3,8) 107.5782 -DE/DX = 0.0 ! ! A12 A(7,3,8) 107.5252 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 60.9998 -DE/DX = -0.0001 ! ! D2 D(1,2,3,7) -179.0841 -DE/DX = -0.0001 ! ! D3 D(1,2,3,8) -59.0861 -DE/DX = -0.0001 ! ! D4 D(5,2,3,4) -179.0841 -DE/DX = -0.0001 ! ! D5 D(5,2,3,7) -59.168 -DE/DX = 0.0 ! ! D6 D(5,2,3,8) 60.8299 -DE/DX = 0.0 ! ! D7 D(6,2,3,4) -59.0861 -DE/DX = -0.0001 ! ! D8 D(6,2,3,7) 60.83 -DE/DX = 0.0 ! ! D9 D(6,2,3,8) -179.1721 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00072901 RMS(Int)= 0.00126636 Iteration 2 RMS(Cart)= 0.00000144 RMS(Int)= 0.00126636 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126636 Iteration 1 RMS(Cart)= 0.00042961 RMS(Int)= 0.00074595 Iteration 2 RMS(Cart)= 0.00025319 RMS(Int)= 0.00083134 Iteration 3 RMS(Cart)= 0.00014921 RMS(Int)= 0.00094689 Iteration 4 RMS(Cart)= 0.00008792 RMS(Int)= 0.00103026 Iteration 5 RMS(Cart)= 0.00005180 RMS(Int)= 0.00108340 Iteration 6 RMS(Cart)= 0.00003052 RMS(Int)= 0.00111589 Iteration 7 RMS(Cart)= 0.00001799 RMS(Int)= 0.00113541 Iteration 8 RMS(Cart)= 0.00001060 RMS(Int)= 0.00114703 Iteration 9 RMS(Cart)= 0.00000624 RMS(Int)= 0.00115391 Iteration 10 RMS(Cart)= 0.00000368 RMS(Int)= 0.00115798 Iteration 11 RMS(Cart)= 0.00000217 RMS(Int)= 0.00116039 Iteration 12 RMS(Cart)= 0.00000128 RMS(Int)= 0.00116181 Iteration 13 RMS(Cart)= 0.00000075 RMS(Int)= 0.00116264 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.038730 -0.518816 0.133119 2 6 0 0.006816 0.000982 1.093174 3 6 0 1.426372 -0.000981 1.660620 4 1 0 2.121157 0.518815 0.996500 5 1 0 -0.690044 -0.501700 1.768258 6 1 0 -0.360663 1.018332 0.938821 7 1 0 1.465863 0.501701 2.630049 8 1 0 1.798992 -1.018332 1.802110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092689 0.000000 3 C 2.178975 1.528770 0.000000 4 H 2.547002 2.178976 1.092689 0.000000 5 H 1.760165 1.092722 2.177504 3.088675 0.000000 6 H 1.765111 1.092643 2.180249 2.532248 1.762656 7 H 3.088675 2.177504 1.092722 1.760166 2.529315 8 H 2.532246 2.180249 1.092643 1.765111 2.542313 6 7 8 6 H 0.000000 7 H 2.542314 0.000000 8 H 3.091501 1.762656 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.6995156 19.9645283 19.9505028 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.2051705456 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000295 0.000960 -0.000736 Rot= 1.000000 -0.000080 -0.000000 0.000201 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8583649629 A.U. after 6 cycles NFock= 6 Conv=0.31D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000070222 0.000427095 -0.000247013 2 6 -0.000106263 -0.000844814 0.000260912 3 6 -0.000102853 0.000844810 0.000262211 4 1 0.000119343 -0.000426967 -0.000227477 5 1 -0.000090797 0.000102552 0.000106907 6 1 0.000124914 -0.000067238 -0.000121299 7 1 -0.000007791 -0.000102674 0.000140005 8 1 -0.000006775 0.000067235 -0.000174246 ------------------------------------------------------------------- Cartesian Forces: Max 0.000844814 RMS 0.000303653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000434706 RMS 0.000144118 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 124 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01411 0.05345 0.05372 0.05388 0.15988 Eigenvalues --- 0.16000 0.16000 0.16000 0.16087 0.16733 Eigenvalues --- 0.28284 0.34629 0.34636 0.34636 0.34636 Eigenvalues --- 0.34644 0.355741000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.23592083D-06 EMin= 1.41103319D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00268269 RMS(Int)= 0.00000575 Iteration 2 RMS(Cart)= 0.00000566 RMS(Int)= 0.00000127 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000127 Iteration 1 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06488 0.00001 0.00000 0.00000 0.00000 2.06488 R2 2.88896 0.00000 0.00000 0.00001 0.00001 2.88897 R3 2.06495 0.00008 0.00000 0.00003 0.00003 2.06498 R4 2.06480 -0.00009 0.00000 -0.00004 -0.00004 2.06476 R5 2.06488 0.00001 0.00000 0.00000 0.00000 2.06488 R6 2.06495 0.00008 0.00000 0.00003 0.00003 2.06498 R7 2.06480 -0.00009 0.00000 -0.00004 -0.00004 2.06476 A1 1.94359 0.00004 0.00000 0.00005 0.00004 1.94363 A2 1.87275 0.00015 0.00000 0.00245 0.00245 1.87521 A3 1.88051 -0.00016 0.00000 -0.00245 -0.00245 1.87806 A4 1.94149 0.00012 0.00000 0.00134 0.00134 1.94284 A5 1.94542 -0.00017 0.00000 -0.00137 -0.00138 1.94405 A6 1.87666 0.00002 0.00000 0.00001 0.00001 1.87667 A7 1.94359 0.00004 0.00000 0.00005 0.00004 1.94363 A8 1.94149 0.00012 0.00000 0.00134 0.00134 1.94284 A9 1.94542 -0.00017 0.00000 -0.00137 -0.00138 1.94405 A10 1.87275 0.00015 0.00000 0.00245 0.00245 1.87521 A11 1.88051 -0.00016 0.00000 -0.00245 -0.00245 1.87806 A12 1.87666 0.00002 0.00000 0.00001 0.00001 1.87667 D1 1.07337 -0.00043 0.00000 0.00000 0.00000 1.07337 D2 -3.12165 -0.00013 0.00000 0.00404 0.00404 -3.11761 D3 -1.02730 -0.00014 0.00000 0.00403 0.00403 -1.02327 D4 -3.12165 -0.00013 0.00000 0.00404 0.00404 -3.11761 D5 -1.03349 0.00017 0.00000 0.00808 0.00808 -1.02541 D6 1.06086 0.00016 0.00000 0.00807 0.00807 1.06893 D7 -1.02730 -0.00014 0.00000 0.00403 0.00403 -1.02327 D8 1.06087 0.00016 0.00000 0.00807 0.00807 1.06893 D9 -3.12797 0.00015 0.00000 0.00806 0.00806 -3.11991 Item Value Threshold Converged? Maximum Force 0.000127 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.006253 0.001800 NO RMS Displacement 0.002683 0.001200 NO Predicted change in Energy=-2.616957D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.038455 -0.520155 0.133921 2 6 0 0.006579 0.000096 1.093755 3 6 0 1.426142 -0.000095 1.661204 4 1 0 2.120405 0.520155 0.996892 5 1 0 -0.691600 -0.499211 1.770010 6 1 0 -0.359166 1.017477 0.935678 7 1 0 1.465783 0.499211 2.632390 8 1 0 1.800073 -1.017476 1.798802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092690 0.000000 3 C 2.179014 1.528777 0.000000 4 H 2.547085 2.179015 1.092690 0.000000 5 H 1.761767 1.092740 2.178483 3.089368 0.000000 6 H 1.763514 1.092621 2.179259 2.529694 1.762658 7 H 3.089367 2.178484 1.092740 1.761767 2.528804 8 H 2.529692 2.179258 1.092621 1.763514 2.545165 6 7 8 6 H 0.000000 7 H 2.545167 0.000000 8 H 3.090037 1.762657 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.6996318 19.9598359 19.9548484 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.2050753674 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000244 -0.000826 0.000612 Rot= 1.000000 0.000069 0.000000 -0.000172 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8583675799 A.U. after 5 cycles NFock= 5 Conv=0.79D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000045335 0.000205030 -0.000112987 2 6 -0.000046504 -0.000311621 0.000112596 3 6 -0.000043887 0.000311621 0.000113540 4 1 0.000044968 -0.000204914 -0.000113210 5 1 -0.000000061 0.000000339 -0.000000074 6 1 -0.000000062 -0.000000258 0.000000228 7 1 0.000000223 -0.000000457 -0.000000043 8 1 -0.000000011 0.000000260 -0.000000049 ------------------------------------------------------------------- Cartesian Forces: Max 0.000311621 RMS 0.000118596 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000188358 RMS 0.000055538 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 124 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.62D-06 DEPred=-2.62D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.89D-02 DXNew= 5.0454D-01 5.6674D-02 Trust test= 1.00D+00 RLast= 1.89D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01411 0.05359 0.05372 0.05374 0.15986 Eigenvalues --- 0.16000 0.16000 0.16000 0.16087 0.16733 Eigenvalues --- 0.28285 0.34629 0.34636 0.34636 0.34636 Eigenvalues --- 0.34644 0.355731000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.41122064D-02 Quartic linear search produced a step of 0.00042. Iteration 1 RMS(Cart)= 0.00000237 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06488 -0.00000 0.00000 -0.00000 -0.00000 2.06488 R2 2.88897 0.00000 0.00000 0.00000 0.00000 2.88897 R3 2.06498 -0.00000 0.00000 -0.00000 -0.00000 2.06498 R4 2.06476 -0.00000 -0.00000 -0.00000 -0.00000 2.06475 R5 2.06488 -0.00000 0.00000 -0.00000 -0.00000 2.06488 R6 2.06498 -0.00000 0.00000 -0.00000 -0.00000 2.06498 R7 2.06476 -0.00000 -0.00000 -0.00000 -0.00000 2.06475 A1 1.94363 -0.00000 0.00000 -0.00000 -0.00000 1.94363 A2 1.87521 0.00006 0.00000 0.00000 0.00000 1.87521 A3 1.87806 -0.00006 -0.00000 0.00000 -0.00000 1.87806 A4 1.94284 0.00003 0.00000 0.00000 0.00000 1.94284 A5 1.94405 -0.00003 -0.00000 0.00000 0.00000 1.94405 A6 1.87667 -0.00000 0.00000 -0.00000 -0.00000 1.87667 A7 1.94363 -0.00000 0.00000 -0.00000 -0.00000 1.94363 A8 1.94284 0.00003 0.00000 0.00000 0.00000 1.94284 A9 1.94405 -0.00003 -0.00000 0.00000 0.00000 1.94405 A10 1.87521 0.00006 0.00000 0.00000 0.00000 1.87521 A11 1.87806 -0.00006 -0.00000 0.00000 -0.00000 1.87806 A12 1.87667 -0.00000 0.00000 -0.00000 -0.00000 1.87667 D1 1.07337 -0.00019 0.00000 0.00000 0.00000 1.07338 D2 -3.11761 -0.00009 0.00000 0.00000 0.00000 -3.11761 D3 -1.02327 -0.00009 0.00000 -0.00000 0.00000 -1.02327 D4 -3.11761 -0.00009 0.00000 0.00000 0.00000 -3.11761 D5 -1.02541 0.00002 0.00000 0.00000 0.00000 -1.02540 D6 1.06893 0.00002 0.00000 0.00000 0.00000 1.06894 D7 -1.02327 -0.00009 0.00000 -0.00000 0.00000 -1.02327 D8 1.06893 0.00002 0.00000 0.00000 0.00000 1.06894 D9 -3.11991 0.00002 0.00000 -0.00000 0.00000 -3.11991 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000005 0.001800 YES RMS Displacement 0.000002 0.001200 YES Predicted change in Energy=-5.873902D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0927 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5288 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0927 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0926 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0927 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0927 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0926 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.3619 -DE/DX = 0.0 ! ! A2 A(1,2,5) 107.4414 -DE/DX = 0.0001 ! ! A3 A(1,2,6) 107.6048 -DE/DX = -0.0001 ! ! A4 A(3,2,5) 111.3163 -DE/DX = 0.0 ! ! A5 A(3,2,6) 111.3857 -DE/DX = 0.0 ! ! A6 A(5,2,6) 107.5252 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.362 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.3163 -DE/DX = 0.0 ! ! A9 A(2,3,8) 111.3857 -DE/DX = 0.0 ! ! A10 A(4,3,7) 107.4414 -DE/DX = 0.0001 ! ! A11 A(4,3,8) 107.6048 -DE/DX = -0.0001 ! ! A12 A(7,3,8) 107.5252 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 61.4998 -DE/DX = -0.0002 ! ! D2 D(1,2,3,7) -178.6258 -DE/DX = -0.0001 ! ! D3 D(1,2,3,8) -58.6291 -DE/DX = -0.0001 ! ! D4 D(5,2,3,4) -178.6259 -DE/DX = -0.0001 ! ! D5 D(5,2,3,7) -58.7515 -DE/DX = 0.0 ! ! D6 D(5,2,3,8) 61.2453 -DE/DX = 0.0 ! ! D7 D(6,2,3,4) -58.6291 -DE/DX = -0.0001 ! ! D8 D(6,2,3,7) 61.2453 -DE/DX = 0.0 ! ! D9 D(6,2,3,8) -178.7579 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00072973 RMS(Int)= 0.00126635 Iteration 2 RMS(Cart)= 0.00000144 RMS(Int)= 0.00126635 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126635 Iteration 1 RMS(Cart)= 0.00043003 RMS(Int)= 0.00074594 Iteration 2 RMS(Cart)= 0.00025344 RMS(Int)= 0.00083132 Iteration 3 RMS(Cart)= 0.00014935 RMS(Int)= 0.00094687 Iteration 4 RMS(Cart)= 0.00008800 RMS(Int)= 0.00103024 Iteration 5 RMS(Cart)= 0.00005185 RMS(Int)= 0.00108337 Iteration 6 RMS(Cart)= 0.00003055 RMS(Int)= 0.00111586 Iteration 7 RMS(Cart)= 0.00001800 RMS(Int)= 0.00113538 Iteration 8 RMS(Cart)= 0.00001061 RMS(Int)= 0.00114699 Iteration 9 RMS(Cart)= 0.00000625 RMS(Int)= 0.00115388 Iteration 10 RMS(Cart)= 0.00000368 RMS(Int)= 0.00115795 Iteration 11 RMS(Cart)= 0.00000217 RMS(Int)= 0.00116036 Iteration 12 RMS(Cart)= 0.00000128 RMS(Int)= 0.00116177 Iteration 13 RMS(Cart)= 0.00000075 RMS(Int)= 0.00116261 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.039678 -0.522402 0.135068 2 6 0 0.006861 0.001123 1.093049 3 6 0 1.426425 -0.001123 1.660497 4 1 0 2.120500 0.522401 0.998565 5 1 0 -0.690591 -0.498314 1.769956 6 1 0 -0.359248 1.018422 0.935286 7 1 0 1.465090 0.498315 2.631656 8 1 0 1.800402 -1.018421 1.798574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092690 0.000000 3 C 2.179019 1.528779 0.000000 4 H 2.550218 2.179020 1.092690 0.000000 5 H 1.759866 1.092740 2.177370 3.088550 0.000000 6 H 1.765393 1.092621 2.180374 2.529663 1.762654 7 H 3.088549 2.177370 1.092740 1.759866 2.526412 8 H 2.529661 2.180374 1.092621 1.765393 2.544874 6 7 8 6 H 0.000000 7 H 2.544875 0.000000 8 H 3.091615 1.762653 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7000479 19.9651507 19.9494034 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.2050590668 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000297 0.000958 -0.000742 Rot= 1.000000 -0.000080 -0.000000 0.000200 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8583602985 A.U. after 6 cycles NFock= 6 Conv=0.31D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000085983 0.000494150 -0.000286645 2 6 -0.000122769 -0.000946752 0.000300381 3 6 -0.000118105 0.000946751 0.000302183 4 1 0.000135247 -0.000494030 -0.000267053 5 1 -0.000090657 0.000103149 0.000106579 6 1 0.000124709 -0.000067823 -0.000121136 7 1 -0.000007667 -0.000103265 0.000139669 8 1 -0.000006741 0.000067819 -0.000173978 ------------------------------------------------------------------- Cartesian Forces: Max 0.000946752 RMS 0.000341617 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000497450 RMS 0.000160800 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 125 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01411 0.05343 0.05372 0.05390 0.15988 Eigenvalues --- 0.16000 0.16000 0.16000 0.16088 0.16732 Eigenvalues --- 0.28285 0.34629 0.34636 0.34636 0.34636 Eigenvalues --- 0.34644 0.355731000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.23885043D-06 EMin= 1.41088271D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00268432 RMS(Int)= 0.00000576 Iteration 2 RMS(Cart)= 0.00000567 RMS(Int)= 0.00000127 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000127 Iteration 1 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06489 0.00001 0.00000 0.00000 0.00000 2.06489 R2 2.88897 0.00000 0.00000 0.00002 0.00002 2.88899 R3 2.06498 0.00008 0.00000 0.00003 0.00003 2.06501 R4 2.06475 -0.00009 0.00000 -0.00004 -0.00004 2.06471 R5 2.06489 0.00001 0.00000 0.00000 0.00000 2.06489 R6 2.06498 0.00008 0.00000 0.00003 0.00003 2.06501 R7 2.06475 -0.00009 0.00000 -0.00004 -0.00004 2.06471 A1 1.94364 0.00004 0.00000 0.00005 0.00005 1.94368 A2 1.87227 0.00017 0.00000 0.00245 0.00245 1.87472 A3 1.88097 -0.00018 0.00000 -0.00245 -0.00245 1.87852 A4 1.94128 0.00014 0.00000 0.00135 0.00135 1.94262 A5 1.94561 -0.00018 0.00000 -0.00137 -0.00137 1.94424 A6 1.87666 0.00002 0.00000 0.00000 0.00000 1.87667 A7 1.94364 0.00004 0.00000 0.00005 0.00005 1.94369 A8 1.94128 0.00014 0.00000 0.00135 0.00135 1.94262 A9 1.94561 -0.00018 0.00000 -0.00137 -0.00137 1.94423 A10 1.87227 0.00017 0.00000 0.00245 0.00245 1.87472 A11 1.88097 -0.00018 0.00000 -0.00245 -0.00245 1.87852 A12 1.87666 0.00002 0.00000 0.00000 0.00000 1.87667 D1 1.08210 -0.00050 0.00000 0.00000 0.00000 1.08210 D2 -3.11365 -0.00016 0.00000 0.00404 0.00404 -3.10961 D3 -1.01932 -0.00017 0.00000 0.00403 0.00403 -1.01529 D4 -3.11365 -0.00016 0.00000 0.00404 0.00404 -3.10961 D5 -1.02622 0.00017 0.00000 0.00808 0.00808 -1.01814 D6 1.06811 0.00016 0.00000 0.00807 0.00807 1.07618 D7 -1.01932 -0.00017 0.00000 0.00403 0.00403 -1.01529 D8 1.06811 0.00016 0.00000 0.00807 0.00807 1.07618 D9 -3.12074 0.00016 0.00000 0.00806 0.00806 -3.11268 Item Value Threshold Converged? Maximum Force 0.000127 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.006250 0.001800 NO RMS Displacement 0.002685 0.001200 NO Predicted change in Energy=-2.618086D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.039406 -0.523738 0.135874 2 6 0 0.006621 0.000239 1.093633 3 6 0 1.426197 -0.000238 1.661086 4 1 0 2.119748 0.523738 0.998962 5 1 0 -0.692152 -0.495814 1.771695 6 1 0 -0.357753 1.017553 0.932144 7 1 0 1.465022 0.495815 2.633991 8 1 0 1.801485 -1.017553 1.795267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092691 0.000000 3 C 2.179063 1.528790 0.000000 4 H 2.550308 2.179064 1.092691 0.000000 5 H 1.761467 1.092758 2.178355 3.089236 0.000000 6 H 1.763794 1.092600 2.179388 2.527119 1.762653 7 H 3.089236 2.178355 1.092758 1.761467 2.525922 8 H 2.527116 2.179387 1.092600 1.763794 2.547742 6 7 8 6 H 0.000000 7 H 2.547744 0.000000 8 H 3.090137 1.762653 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7003173 19.9603454 19.9536756 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.2049171423 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000246 -0.000824 0.000616 Rot= 1.000000 0.000069 0.000000 -0.000172 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8583629169 A.U. after 5 cycles NFock= 5 Conv=0.78D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000060925 0.000272421 -0.000151690 2 6 -0.000062163 -0.000414109 0.000151293 3 6 -0.000059220 0.000414109 0.000152371 4 1 0.000060356 -0.000272313 -0.000151996 5 1 -0.000000052 0.000000328 -0.000000059 6 1 -0.000000035 -0.000000244 0.000000199 7 1 0.000000205 -0.000000439 -0.000000041 8 1 -0.000000016 0.000000246 -0.000000078 ------------------------------------------------------------------- Cartesian Forces: Max 0.000414109 RMS 0.000157888 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000250973 RMS 0.000074000 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 125 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.62D-06 DEPred=-2.62D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.89D-02 DXNew= 5.0454D-01 5.6692D-02 Trust test= 1.00D+00 RLast= 1.89D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01411 0.05357 0.05372 0.05376 0.15986 Eigenvalues --- 0.16000 0.16000 0.16000 0.16089 0.16733 Eigenvalues --- 0.28285 0.34629 0.34636 0.34636 0.34636 Eigenvalues --- 0.34644 0.355721000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.41095792D-02 Quartic linear search produced a step of 0.00044. Iteration 1 RMS(Cart)= 0.00000245 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06489 -0.00000 0.00000 -0.00000 -0.00000 2.06489 R2 2.88899 0.00000 0.00000 0.00000 0.00000 2.88900 R3 2.06501 -0.00000 0.00000 -0.00000 -0.00000 2.06501 R4 2.06471 -0.00000 -0.00000 -0.00000 -0.00000 2.06471 R5 2.06489 -0.00000 0.00000 -0.00000 -0.00000 2.06489 R6 2.06501 -0.00000 0.00000 -0.00000 -0.00000 2.06501 R7 2.06471 -0.00000 -0.00000 -0.00000 -0.00000 2.06471 A1 1.94368 -0.00000 0.00000 -0.00000 -0.00000 1.94368 A2 1.87472 0.00008 0.00000 0.00000 0.00000 1.87472 A3 1.87852 -0.00008 -0.00000 0.00000 0.00000 1.87852 A4 1.94262 0.00005 0.00000 0.00000 0.00000 1.94262 A5 1.94424 -0.00004 -0.00000 0.00000 0.00000 1.94424 A6 1.87667 -0.00000 0.00000 -0.00000 -0.00000 1.87667 A7 1.94369 -0.00000 0.00000 -0.00000 -0.00000 1.94368 A8 1.94262 0.00005 0.00000 0.00000 0.00000 1.94262 A9 1.94423 -0.00004 -0.00000 0.00000 0.00000 1.94424 A10 1.87472 0.00008 0.00000 0.00000 0.00000 1.87472 A11 1.87852 -0.00008 -0.00000 0.00000 0.00000 1.87852 A12 1.87667 -0.00000 0.00000 -0.00000 -0.00000 1.87667 D1 1.08210 -0.00025 0.00000 0.00000 0.00000 1.08210 D2 -3.10961 -0.00011 0.00000 0.00000 0.00000 -3.10961 D3 -1.01529 -0.00011 0.00000 -0.00000 0.00000 -1.01529 D4 -3.10961 -0.00011 0.00000 0.00000 0.00000 -3.10961 D5 -1.01814 0.00002 0.00000 0.00000 0.00000 -1.01813 D6 1.07618 0.00002 0.00000 0.00000 0.00000 1.07619 D7 -1.01529 -0.00011 0.00000 -0.00000 0.00000 -1.01529 D8 1.07618 0.00002 0.00000 0.00000 0.00000 1.07619 D9 -3.11268 0.00002 0.00000 -0.00000 0.00000 -3.11268 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000006 0.001800 YES RMS Displacement 0.000002 0.001200 YES Predicted change in Energy=-7.848842D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0927 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5288 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0928 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0926 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0927 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0928 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0926 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.3649 -DE/DX = 0.0 ! ! A2 A(1,2,5) 107.4135 -DE/DX = 0.0001 ! ! A3 A(1,2,6) 107.6313 -DE/DX = -0.0001 ! ! A4 A(3,2,5) 111.304 -DE/DX = 0.0 ! ! A5 A(3,2,6) 111.3965 -DE/DX = 0.0 ! ! A6 A(5,2,6) 107.5252 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.365 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.304 -DE/DX = 0.0 ! ! A9 A(2,3,8) 111.3965 -DE/DX = 0.0 ! ! A10 A(4,3,7) 107.4135 -DE/DX = 0.0001 ! ! A11 A(4,3,8) 107.6312 -DE/DX = -0.0001 ! ! A12 A(7,3,8) 107.5251 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 61.9998 -DE/DX = -0.0003 ! ! D2 D(1,2,3,7) -178.1675 -DE/DX = -0.0001 ! ! D3 D(1,2,3,8) -58.1719 -DE/DX = -0.0001 ! ! D4 D(5,2,3,4) -178.1676 -DE/DX = -0.0001 ! ! D5 D(5,2,3,7) -58.3349 -DE/DX = 0.0 ! ! D6 D(5,2,3,8) 61.6607 -DE/DX = 0.0 ! ! D7 D(6,2,3,4) -58.1719 -DE/DX = -0.0001 ! ! D8 D(6,2,3,7) 61.6608 -DE/DX = 0.0 ! ! D9 D(6,2,3,8) -178.3437 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00073044 RMS(Int)= 0.00126634 Iteration 2 RMS(Cart)= 0.00000144 RMS(Int)= 0.00126634 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126634 Iteration 1 RMS(Cart)= 0.00043045 RMS(Int)= 0.00074592 Iteration 2 RMS(Cart)= 0.00025368 RMS(Int)= 0.00083131 Iteration 3 RMS(Cart)= 0.00014949 RMS(Int)= 0.00094685 Iteration 4 RMS(Cart)= 0.00008808 RMS(Int)= 0.00103021 Iteration 5 RMS(Cart)= 0.00005190 RMS(Int)= 0.00108335 Iteration 6 RMS(Cart)= 0.00003058 RMS(Int)= 0.00111583 Iteration 7 RMS(Cart)= 0.00001802 RMS(Int)= 0.00113534 Iteration 8 RMS(Cart)= 0.00001062 RMS(Int)= 0.00114696 Iteration 9 RMS(Cart)= 0.00000625 RMS(Int)= 0.00115384 Iteration 10 RMS(Cart)= 0.00000368 RMS(Int)= 0.00115792 Iteration 11 RMS(Cart)= 0.00000217 RMS(Int)= 0.00116032 Iteration 12 RMS(Cart)= 0.00000128 RMS(Int)= 0.00116174 Iteration 13 RMS(Cart)= 0.00000075 RMS(Int)= 0.00116257 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.040636 -0.525979 0.137030 2 6 0 0.006905 0.001264 1.092921 3 6 0 1.426481 -0.001263 1.660375 4 1 0 2.119842 0.525978 1.000647 5 1 0 -0.691136 -0.494920 1.771640 6 1 0 -0.357837 1.018495 0.931749 7 1 0 1.464323 0.494921 2.633251 8 1 0 1.801818 -1.018495 1.795039 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092691 0.000000 3 C 2.179068 1.528793 0.000000 4 H 2.553451 2.179070 1.092691 0.000000 5 H 1.759565 1.092758 2.177241 3.088408 0.000000 6 H 1.765671 1.092599 2.180503 2.527096 1.762649 7 H 3.088407 2.177242 1.092758 1.759565 2.523521 8 H 2.527094 2.180503 1.092599 1.765671 2.547449 6 7 8 6 H 0.000000 7 H 2.547451 0.000000 8 H 3.091716 1.762649 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7007770 19.9656846 19.9482057 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.2049035481 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000299 0.000955 -0.000747 Rot= 1.000000 -0.000080 -0.000000 0.000199 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8583543057 A.U. after 6 cycles NFock= 6 Conv=0.30D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000101964 0.000560726 -0.000326757 2 6 -0.000139507 -0.001047979 0.000340301 3 6 -0.000133500 0.001047981 0.000342644 4 1 0.000151323 -0.000560615 -0.000307129 5 1 -0.000090534 0.000103735 0.000106270 6 1 0.000124497 -0.000068386 -0.000120981 7 1 -0.000007544 -0.000103843 0.000139358 8 1 -0.000006699 0.000068382 -0.000173707 ------------------------------------------------------------------- Cartesian Forces: Max 0.001047981 RMS 0.000379711 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000560093 RMS 0.000177813 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 126 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01411 0.05340 0.05372 0.05393 0.15988 Eigenvalues --- 0.16000 0.16000 0.16000 0.16089 0.16732 Eigenvalues --- 0.28285 0.34629 0.34636 0.34636 0.34636 Eigenvalues --- 0.34644 0.355721000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.24240852D-06 EMin= 1.41061753D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00268622 RMS(Int)= 0.00000577 Iteration 2 RMS(Cart)= 0.00000567 RMS(Int)= 0.00000127 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000127 Iteration 1 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06489 0.00001 0.00000 0.00000 0.00000 2.06489 R2 2.88900 0.00000 0.00000 0.00003 0.00003 2.88903 R3 2.06501 0.00008 0.00000 0.00003 0.00003 2.06505 R4 2.06471 -0.00009 0.00000 -0.00004 -0.00004 2.06467 R5 2.06489 0.00001 0.00000 0.00000 0.00000 2.06489 R6 2.06501 0.00008 0.00000 0.00003 0.00003 2.06505 R7 2.06471 -0.00009 0.00000 -0.00004 -0.00004 2.06467 A1 1.94369 0.00004 0.00000 0.00005 0.00005 1.94374 A2 1.87178 0.00019 0.00000 0.00245 0.00245 1.87423 A3 1.88143 -0.00021 0.00000 -0.00245 -0.00246 1.87898 A4 1.94106 0.00015 0.00000 0.00135 0.00135 1.94241 A5 1.94580 -0.00019 0.00000 -0.00137 -0.00137 1.94443 A6 1.87666 0.00001 0.00000 0.00000 0.00000 1.87666 A7 1.94369 0.00004 0.00000 0.00005 0.00005 1.94374 A8 1.94106 0.00015 0.00000 0.00135 0.00135 1.94241 A9 1.94580 -0.00019 0.00000 -0.00137 -0.00137 1.94442 A10 1.87178 0.00019 0.00000 0.00245 0.00245 1.87423 A11 1.88143 -0.00021 0.00000 -0.00245 -0.00246 1.87898 A12 1.87666 0.00001 0.00000 0.00000 0.00000 1.87666 D1 1.09083 -0.00056 0.00000 0.00000 0.00000 1.09083 D2 -3.10565 -0.00019 0.00000 0.00404 0.00404 -3.10161 D3 -1.01134 -0.00020 0.00000 0.00403 0.00403 -1.00731 D4 -3.10565 -0.00019 0.00000 0.00404 0.00404 -3.10161 D5 -1.01894 0.00018 0.00000 0.00808 0.00808 -1.01086 D6 1.07536 0.00017 0.00000 0.00807 0.00807 1.08344 D7 -1.01134 -0.00020 0.00000 0.00403 0.00403 -1.00731 D8 1.07537 0.00017 0.00000 0.00807 0.00807 1.08344 D9 -3.11351 0.00016 0.00000 0.00806 0.00806 -3.10545 Item Value Threshold Converged? Maximum Force 0.000127 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.006247 0.001800 NO RMS Displacement 0.002687 0.001200 NO Predicted change in Energy=-2.619529D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.040367 -0.527312 0.137840 2 6 0 0.006661 0.000382 1.093508 3 6 0 1.426253 -0.000381 1.660968 4 1 0 2.119089 0.527311 1.001048 5 1 0 -0.692700 -0.492409 1.773367 6 1 0 -0.356344 1.017614 0.928607 7 1 0 1.464267 0.492410 2.635581 8 1 0 1.802902 -1.017613 1.791733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092691 0.000000 3 C 2.179117 1.528807 0.000000 4 H 2.553548 2.179118 1.092691 0.000000 5 H 1.761166 1.092775 2.178231 3.089088 0.000000 6 H 1.764072 1.092577 2.179522 2.524562 1.762647 7 H 3.089088 2.178232 1.092775 1.761166 2.523052 8 H 2.524559 2.179521 1.092578 1.764071 2.550335 6 7 8 6 H 0.000000 7 H 2.550337 0.000000 8 H 3.090222 1.762647 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7011950 19.9607643 19.9524029 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.2047131657 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000248 -0.000822 0.000619 Rot= 1.000000 0.000069 0.000000 -0.000172 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8583569257 A.U. after 5 cycles NFock= 5 Conv=0.76D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000076729 0.000339303 -0.000190855 2 6 -0.000078049 -0.000515832 0.000190450 3 6 -0.000074705 0.000515832 0.000191691 4 1 0.000075907 -0.000339205 -0.000191264 5 1 -0.000000034 0.000000323 -0.000000047 6 1 -0.000000002 -0.000000238 0.000000176 7 1 0.000000182 -0.000000424 -0.000000048 8 1 -0.000000029 0.000000240 -0.000000104 ------------------------------------------------------------------- Cartesian Forces: Max 0.000515832 RMS 0.000197030 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000313456 RMS 0.000092421 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 126 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.62D-06 DEPred=-2.62D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.89D-02 DXNew= 5.0454D-01 5.6715D-02 Trust test= 1.00D+00 RLast= 1.89D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01411 0.05354 0.05372 0.05378 0.15986 Eigenvalues --- 0.16000 0.16000 0.16000 0.16090 0.16733 Eigenvalues --- 0.28285 0.34629 0.34636 0.34636 0.34636 Eigenvalues --- 0.34645 0.355721000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.41059627D-02 Quartic linear search produced a step of 0.00045. Iteration 1 RMS(Cart)= 0.00000252 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06489 -0.00000 0.00000 -0.00000 -0.00000 2.06489 R2 2.88903 0.00000 0.00000 0.00000 0.00000 2.88903 R3 2.06505 -0.00000 0.00000 -0.00000 -0.00000 2.06505 R4 2.06467 -0.00000 -0.00000 -0.00000 -0.00000 2.06467 R5 2.06489 -0.00000 0.00000 -0.00000 -0.00000 2.06489 R6 2.06505 -0.00000 0.00000 -0.00000 -0.00000 2.06505 R7 2.06467 -0.00000 -0.00000 -0.00000 -0.00000 2.06467 A1 1.94374 -0.00000 0.00000 -0.00000 -0.00000 1.94373 A2 1.87423 0.00011 0.00000 0.00000 0.00000 1.87423 A3 1.87898 -0.00010 -0.00000 0.00000 0.00000 1.87898 A4 1.94241 0.00006 0.00000 0.00000 0.00000 1.94241 A5 1.94443 -0.00006 -0.00000 0.00000 0.00000 1.94443 A6 1.87666 -0.00000 0.00000 -0.00000 -0.00000 1.87666 A7 1.94374 -0.00000 0.00000 -0.00000 -0.00000 1.94374 A8 1.94241 0.00006 0.00000 0.00000 0.00000 1.94241 A9 1.94442 -0.00006 -0.00000 0.00000 0.00000 1.94442 A10 1.87423 0.00011 0.00000 0.00000 0.00000 1.87423 A11 1.87898 -0.00010 -0.00000 0.00000 0.00000 1.87898 A12 1.87666 -0.00000 0.00000 -0.00000 -0.00000 1.87666 D1 1.09083 -0.00031 0.00000 0.00000 0.00000 1.09083 D2 -3.10161 -0.00014 0.00000 0.00000 0.00000 -3.10160 D3 -1.00731 -0.00014 0.00000 0.00000 0.00000 -1.00731 D4 -3.10161 -0.00014 0.00000 0.00000 0.00000 -3.10161 D5 -1.01086 0.00003 0.00000 0.00000 0.00000 -1.01086 D6 1.08344 0.00003 0.00000 0.00000 0.00000 1.08344 D7 -1.00731 -0.00014 0.00000 0.00000 0.00000 -1.00731 D8 1.08344 0.00003 0.00000 0.00000 0.00000 1.08344 D9 -3.10545 0.00003 0.00000 0.00000 0.00000 -3.10545 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000006 0.001800 YES RMS Displacement 0.000003 0.001200 YES Predicted change in Energy=-9.821197D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0927 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5288 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0928 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0926 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0927 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0928 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0926 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.3679 -DE/DX = 0.0 ! ! A2 A(1,2,5) 107.3855 -DE/DX = 0.0001 ! ! A3 A(1,2,6) 107.6574 -DE/DX = -0.0001 ! ! A4 A(3,2,5) 111.2918 -DE/DX = 0.0001 ! ! A5 A(3,2,6) 111.4074 -DE/DX = -0.0001 ! ! A6 A(5,2,6) 107.5249 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.3681 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.2918 -DE/DX = 0.0001 ! ! A9 A(2,3,8) 111.4073 -DE/DX = -0.0001 ! ! A10 A(4,3,7) 107.3855 -DE/DX = 0.0001 ! ! A11 A(4,3,8) 107.6574 -DE/DX = -0.0001 ! ! A12 A(7,3,8) 107.5249 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 62.4998 -DE/DX = -0.0003 ! ! D2 D(1,2,3,7) -177.709 -DE/DX = -0.0001 ! ! D3 D(1,2,3,8) -57.7147 -DE/DX = -0.0001 ! ! D4 D(5,2,3,4) -177.7091 -DE/DX = -0.0001 ! ! D5 D(5,2,3,7) -57.918 -DE/DX = 0.0 ! ! D6 D(5,2,3,8) 62.0764 -DE/DX = 0.0 ! ! D7 D(6,2,3,4) -57.7147 -DE/DX = -0.0001 ! ! D8 D(6,2,3,7) 62.0764 -DE/DX = 0.0 ! ! D9 D(6,2,3,8) -177.9292 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00073116 RMS(Int)= 0.00126633 Iteration 2 RMS(Cart)= 0.00000143 RMS(Int)= 0.00126633 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126633 Iteration 1 RMS(Cart)= 0.00043086 RMS(Int)= 0.00074590 Iteration 2 RMS(Cart)= 0.00025392 RMS(Int)= 0.00083129 Iteration 3 RMS(Cart)= 0.00014963 RMS(Int)= 0.00094682 Iteration 4 RMS(Cart)= 0.00008816 RMS(Int)= 0.00103018 Iteration 5 RMS(Cart)= 0.00005195 RMS(Int)= 0.00108331 Iteration 6 RMS(Cart)= 0.00003061 RMS(Int)= 0.00111580 Iteration 7 RMS(Cart)= 0.00001803 RMS(Int)= 0.00113530 Iteration 8 RMS(Cart)= 0.00001062 RMS(Int)= 0.00114692 Iteration 9 RMS(Cart)= 0.00000626 RMS(Int)= 0.00115381 Iteration 10 RMS(Cart)= 0.00000369 RMS(Int)= 0.00115788 Iteration 11 RMS(Cart)= 0.00000217 RMS(Int)= 0.00116028 Iteration 12 RMS(Cart)= 0.00000128 RMS(Int)= 0.00116170 Iteration 13 RMS(Cart)= 0.00000075 RMS(Int)= 0.00116253 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.041605 -0.529546 0.139004 2 6 0 0.006948 0.001404 1.092792 3 6 0 1.426540 -0.001403 1.660251 4 1 0 2.119183 0.529545 1.002745 5 1 0 -0.691677 -0.491518 1.773312 6 1 0 -0.356429 1.018554 0.928208 7 1 0 1.463563 0.491519 2.634836 8 1 0 1.803239 -1.018553 1.791503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092691 0.000000 3 C 2.179123 1.528810 0.000000 4 H 2.556703 2.179124 1.092692 0.000000 5 H 1.759262 1.092775 2.177117 3.088249 0.000000 6 H 1.765947 1.092577 2.180637 2.524548 1.762643 7 H 3.088248 2.177118 1.092775 1.759262 2.520644 8 H 2.524545 2.180636 1.092577 1.765947 2.550040 6 7 8 6 H 0.000000 7 H 2.550043 0.000000 8 H 3.091804 1.762642 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7016974 19.9661285 19.9469097 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.2047029358 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000301 0.000953 -0.000752 Rot= 1.000000 -0.000080 -0.000000 0.000199 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8583469874 A.U. after 6 cycles NFock= 6 Conv=0.30D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000118155 0.000626786 -0.000367321 2 6 -0.000156469 -0.001148433 0.000380673 3 6 -0.000149043 0.001148437 0.000383587 4 1 0.000167559 -0.000626688 -0.000347677 5 1 -0.000090413 0.000104325 0.000105958 6 1 0.000124282 -0.000068947 -0.000120830 7 1 -0.000007419 -0.000104423 0.000139045 8 1 -0.000006653 0.000068943 -0.000173435 ------------------------------------------------------------------- Cartesian Forces: Max 0.001148437 RMS 0.000417844 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000622603 RMS 0.000195055 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 127 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01410 0.05338 0.05372 0.05395 0.15988 Eigenvalues --- 0.16000 0.16000 0.16000 0.16090 0.16732 Eigenvalues --- 0.28285 0.34629 0.34636 0.34636 0.34636 Eigenvalues --- 0.34645 0.355721000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.24656923D-06 EMin= 1.41025353D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00268840 RMS(Int)= 0.00000578 Iteration 2 RMS(Cart)= 0.00000568 RMS(Int)= 0.00000127 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000127 Iteration 1 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06489 0.00001 0.00000 -0.00000 -0.00000 2.06489 R2 2.88903 0.00000 0.00000 0.00004 0.00004 2.88907 R3 2.06505 0.00008 0.00000 0.00003 0.00003 2.06508 R4 2.06467 -0.00009 0.00000 -0.00004 -0.00004 2.06463 R5 2.06489 0.00001 0.00000 -0.00000 -0.00000 2.06489 R6 2.06505 0.00008 0.00000 0.00003 0.00003 2.06508 R7 2.06467 -0.00009 0.00000 -0.00004 -0.00004 2.06463 A1 1.94374 0.00004 0.00000 0.00005 0.00005 1.94379 A2 1.87129 0.00021 0.00000 0.00245 0.00245 1.87374 A3 1.88189 -0.00023 0.00000 -0.00246 -0.00246 1.87943 A4 1.94085 0.00016 0.00000 0.00135 0.00135 1.94220 A5 1.94599 -0.00020 0.00000 -0.00137 -0.00137 1.94462 A6 1.87666 0.00001 0.00000 -0.00000 -0.00000 1.87666 A7 1.94374 0.00004 0.00000 0.00005 0.00005 1.94380 A8 1.94085 0.00016 0.00000 0.00135 0.00135 1.94220 A9 1.94599 -0.00020 0.00000 -0.00137 -0.00137 1.94462 A10 1.87129 0.00021 0.00000 0.00245 0.00245 1.87374 A11 1.88189 -0.00023 0.00000 -0.00246 -0.00246 1.87943 A12 1.87666 0.00001 0.00000 -0.00000 -0.00000 1.87666 D1 1.09955 -0.00062 0.00000 0.00000 0.00000 1.09955 D2 -3.09765 -0.00022 0.00000 0.00404 0.00405 -3.09360 D3 -1.00336 -0.00023 0.00000 0.00403 0.00403 -0.99933 D4 -3.09765 -0.00022 0.00000 0.00404 0.00404 -3.09361 D5 -1.01167 0.00018 0.00000 0.00809 0.00809 -1.00358 D6 1.08262 0.00018 0.00000 0.00808 0.00808 1.09070 D7 -1.00336 -0.00023 0.00000 0.00403 0.00403 -0.99933 D8 1.08262 0.00018 0.00000 0.00808 0.00808 1.09070 D9 -3.10628 0.00017 0.00000 0.00807 0.00807 -3.09821 Item Value Threshold Converged? Maximum Force 0.000127 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.006245 0.001800 NO RMS Displacement 0.002689 0.001200 NO Predicted change in Energy=-2.621275D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.041339 -0.530876 0.139819 2 6 0 0.006701 0.000523 1.093381 3 6 0 1.426312 -0.000522 1.660849 4 1 0 2.118429 0.530876 1.003152 5 1 0 -0.693246 -0.488997 1.775026 6 1 0 -0.354938 1.017658 0.925066 7 1 0 1.463518 0.488997 2.637159 8 1 0 1.804324 -1.017658 1.788198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092691 0.000000 3 C 2.179175 1.528829 0.000000 4 H 2.556806 2.179177 1.092691 0.000000 5 H 1.760863 1.092792 2.178112 3.088924 0.000000 6 H 1.764346 1.092555 2.179660 2.522023 1.762639 7 H 3.088923 2.178113 1.092792 1.760864 2.520195 8 H 2.522019 2.179659 1.092555 1.764346 2.552942 6 7 8 6 H 0.000000 7 H 2.552945 0.000000 8 H 3.090295 1.762638 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7022635 19.9610931 19.9510321 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.2044641795 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000249 -0.000821 0.000623 Rot= 1.000000 0.000069 0.000000 -0.000171 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8583496093 A.U. after 5 cycles NFock= 5 Conv=0.73D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000092733 0.000405644 -0.000230456 2 6 -0.000094149 -0.000616741 0.000230037 3 6 -0.000090330 0.000616741 0.000231471 4 1 0.000091615 -0.000405558 -0.000230985 5 1 -0.000000018 0.000000318 -0.000000035 6 1 0.000000031 -0.000000231 0.000000150 7 1 0.000000160 -0.000000407 -0.000000054 8 1 -0.000000042 0.000000234 -0.000000128 ------------------------------------------------------------------- Cartesian Forces: Max 0.000616741 RMS 0.000236003 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000375777 RMS 0.000110795 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 127 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.62D-06 DEPred=-2.62D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.89D-02 DXNew= 5.0454D-01 5.6743D-02 Trust test= 1.00D+00 RLast= 1.89D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01410 0.05352 0.05372 0.05381 0.15986 Eigenvalues --- 0.16000 0.16000 0.16000 0.16091 0.16733 Eigenvalues --- 0.28285 0.34629 0.34636 0.34636 0.34636 Eigenvalues --- 0.34645 0.355711000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.41013589D-02 Quartic linear search produced a step of 0.00046. Iteration 1 RMS(Cart)= 0.00000264 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06489 -0.00000 -0.00000 -0.00000 -0.00000 2.06489 R2 2.88907 0.00000 0.00000 0.00000 0.00000 2.88907 R3 2.06508 -0.00000 0.00000 -0.00000 -0.00000 2.06508 R4 2.06463 -0.00000 -0.00000 -0.00000 -0.00000 2.06463 R5 2.06489 -0.00000 -0.00000 -0.00000 -0.00000 2.06489 R6 2.06508 -0.00000 0.00000 -0.00000 -0.00000 2.06508 R7 2.06463 -0.00000 -0.00000 -0.00000 -0.00000 2.06463 A1 1.94379 -0.00000 0.00000 -0.00000 -0.00000 1.94379 A2 1.87374 0.00013 0.00000 0.00000 0.00000 1.87374 A3 1.87943 -0.00013 -0.00000 0.00000 0.00000 1.87943 A4 1.94220 0.00007 0.00000 0.00000 0.00000 1.94220 A5 1.94462 -0.00007 -0.00000 0.00000 0.00000 1.94462 A6 1.87666 -0.00000 -0.00000 -0.00000 -0.00000 1.87666 A7 1.94380 -0.00000 0.00000 -0.00000 -0.00000 1.94379 A8 1.94220 0.00007 0.00000 0.00000 0.00000 1.94220 A9 1.94462 -0.00007 -0.00000 0.00000 0.00000 1.94462 A10 1.87374 0.00013 0.00000 0.00000 0.00000 1.87374 A11 1.87943 -0.00013 -0.00000 0.00000 0.00000 1.87943 A12 1.87666 -0.00000 -0.00000 -0.00000 -0.00000 1.87666 D1 1.09955 -0.00038 0.00000 0.00000 0.00000 1.09956 D2 -3.09360 -0.00017 0.00000 0.00000 0.00000 -3.09360 D3 -0.99933 -0.00017 0.00000 0.00000 0.00000 -0.99933 D4 -3.09361 -0.00017 0.00000 0.00000 0.00000 -3.09360 D5 -1.00358 0.00004 0.00000 0.00000 0.00000 -1.00358 D6 1.09070 0.00004 0.00000 0.00000 0.00000 1.09070 D7 -0.99933 -0.00017 0.00000 0.00000 0.00000 -0.99933 D8 1.09070 0.00004 0.00000 0.00000 0.00000 1.09070 D9 -3.09821 0.00004 0.00000 0.00000 0.00000 -3.09821 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000006 0.001800 YES RMS Displacement 0.000003 0.001200 YES Predicted change in Energy=-1.178838D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0927 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5288 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0928 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0926 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0927 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0928 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0926 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.3712 -DE/DX = 0.0 ! ! A2 A(1,2,5) 107.3575 -DE/DX = 0.0001 ! ! A3 A(1,2,6) 107.6834 -DE/DX = -0.0001 ! ! A4 A(3,2,5) 111.2797 -DE/DX = 0.0001 ! ! A5 A(3,2,6) 111.4183 -DE/DX = -0.0001 ! ! A6 A(5,2,6) 107.5246 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.3713 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.2798 -DE/DX = 0.0001 ! ! A9 A(2,3,8) 111.4182 -DE/DX = -0.0001 ! ! A10 A(4,3,7) 107.3575 -DE/DX = 0.0001 ! ! A11 A(4,3,8) 107.6833 -DE/DX = -0.0001 ! ! A12 A(7,3,8) 107.5245 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 62.9998 -DE/DX = -0.0004 ! ! D2 D(1,2,3,7) -177.2505 -DE/DX = -0.0002 ! ! D3 D(1,2,3,8) -57.2573 -DE/DX = -0.0002 ! ! D4 D(5,2,3,4) -177.2506 -DE/DX = -0.0002 ! ! D5 D(5,2,3,7) -57.5009 -DE/DX = 0.0 ! ! D6 D(5,2,3,8) 62.4922 -DE/DX = 0.0 ! ! D7 D(6,2,3,4) -57.2574 -DE/DX = -0.0002 ! ! D8 D(6,2,3,7) 62.4923 -DE/DX = 0.0 ! ! D9 D(6,2,3,8) -177.5146 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00073188 RMS(Int)= 0.00126632 Iteration 2 RMS(Cart)= 0.00000143 RMS(Int)= 0.00126632 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126632 Iteration 1 RMS(Cart)= 0.00043128 RMS(Int)= 0.00074588 Iteration 2 RMS(Cart)= 0.00025416 RMS(Int)= 0.00083127 Iteration 3 RMS(Cart)= 0.00014977 RMS(Int)= 0.00094680 Iteration 4 RMS(Cart)= 0.00008824 RMS(Int)= 0.00103015 Iteration 5 RMS(Cart)= 0.00005199 RMS(Int)= 0.00108328 Iteration 6 RMS(Cart)= 0.00003063 RMS(Int)= 0.00111576 Iteration 7 RMS(Cart)= 0.00001805 RMS(Int)= 0.00113526 Iteration 8 RMS(Cart)= 0.00001063 RMS(Int)= 0.00114688 Iteration 9 RMS(Cart)= 0.00000626 RMS(Int)= 0.00115376 Iteration 10 RMS(Cart)= 0.00000369 RMS(Int)= 0.00115783 Iteration 11 RMS(Cart)= 0.00000217 RMS(Int)= 0.00116023 Iteration 12 RMS(Cart)= 0.00000128 RMS(Int)= 0.00116165 Iteration 13 RMS(Cart)= 0.00000075 RMS(Int)= 0.00116249 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.042584 -0.533104 0.140993 2 6 0 0.006989 0.001542 1.092660 3 6 0 1.426600 -0.001541 1.660127 4 1 0 2.118523 0.533103 1.004861 5 1 0 -0.692216 -0.488108 1.774971 6 1 0 -0.355026 1.018596 0.924663 7 1 0 1.462810 0.488109 2.636409 8 1 0 1.804666 -1.018596 1.787967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092691 0.000000 3 C 2.179182 1.528831 0.000000 4 H 2.559971 2.179183 1.092692 0.000000 5 H 1.758958 1.092792 2.176998 3.088073 0.000000 6 H 1.766219 1.092555 2.180775 2.522018 1.762634 7 H 3.088072 2.176999 1.092792 1.758958 2.517779 8 H 2.522015 2.180774 1.092555 1.766219 2.552646 6 7 8 6 H 0.000000 7 H 2.552649 0.000000 8 H 3.091878 1.762634 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7028088 19.9664815 19.9455157 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.2044571054 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000303 0.000950 -0.000757 Rot= 1.000000 -0.000079 -0.000000 0.000198 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8583383477 A.U. after 6 cycles NFock= 6 Conv=0.30D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000134547 0.000692293 -0.000408314 2 6 -0.000173639 -0.001248054 0.000421477 3 6 -0.000164733 0.001248061 0.000424986 4 1 0.000183945 -0.000692208 -0.000388673 5 1 -0.000090290 0.000104918 0.000105644 6 1 0.000124067 -0.000069506 -0.000120684 7 1 -0.000007292 -0.000105005 0.000138729 8 1 -0.000006603 0.000069502 -0.000173164 ------------------------------------------------------------------- Cartesian Forces: Max 0.001248061 RMS 0.000455946 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000684946 RMS 0.000212448 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 128 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01410 0.05335 0.05372 0.05397 0.15987 Eigenvalues --- 0.16000 0.16000 0.16000 0.16092 0.16732 Eigenvalues --- 0.28285 0.34629 0.34636 0.34636 0.34636 Eigenvalues --- 0.34645 0.355711000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.25133072D-06 EMin= 1.40979088D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00269083 RMS(Int)= 0.00000579 Iteration 2 RMS(Cart)= 0.00000569 RMS(Int)= 0.00000128 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000128 Iteration 1 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06489 0.00001 0.00000 -0.00000 -0.00000 2.06489 R2 2.88907 0.00000 0.00000 0.00004 0.00004 2.88911 R3 2.06508 0.00008 0.00000 0.00003 0.00003 2.06511 R4 2.06463 -0.00009 0.00000 -0.00004 -0.00004 2.06459 R5 2.06489 0.00001 0.00000 -0.00000 -0.00000 2.06489 R6 2.06508 0.00008 0.00000 0.00003 0.00003 2.06511 R7 2.06463 -0.00009 0.00000 -0.00004 -0.00004 2.06459 A1 1.94380 0.00004 0.00000 0.00006 0.00005 1.94385 A2 1.87080 0.00023 0.00000 0.00245 0.00245 1.87325 A3 1.88234 -0.00025 0.00000 -0.00246 -0.00246 1.87988 A4 1.94064 0.00017 0.00000 0.00135 0.00135 1.94199 A5 1.94618 -0.00021 0.00000 -0.00137 -0.00137 1.94481 A6 1.87665 0.00001 0.00000 -0.00000 -0.00000 1.87665 A7 1.94380 0.00004 0.00000 0.00006 0.00005 1.94385 A8 1.94064 0.00017 0.00000 0.00135 0.00135 1.94199 A9 1.94618 -0.00021 0.00000 -0.00137 -0.00137 1.94481 A10 1.87080 0.00023 0.00000 0.00245 0.00245 1.87325 A11 1.88234 -0.00025 0.00000 -0.00246 -0.00246 1.87988 A12 1.87665 0.00001 0.00000 -0.00000 -0.00000 1.87665 D1 1.10828 -0.00068 0.00000 0.00000 0.00000 1.10828 D2 -3.08965 -0.00025 0.00000 0.00405 0.00405 -3.08560 D3 -0.99538 -0.00026 0.00000 0.00404 0.00404 -0.99135 D4 -3.08965 -0.00025 0.00000 0.00405 0.00405 -3.08560 D5 -1.00439 0.00019 0.00000 0.00809 0.00809 -0.99629 D6 1.08988 0.00018 0.00000 0.00808 0.00808 1.09796 D7 -0.99538 -0.00026 0.00000 0.00404 0.00404 -0.99135 D8 1.08988 0.00018 0.00000 0.00808 0.00808 1.09796 D9 -3.09904 0.00017 0.00000 0.00807 0.00807 -3.09097 Item Value Threshold Converged? Maximum Force 0.000127 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.006243 0.001800 NO RMS Displacement 0.002691 0.001200 NO Predicted change in Energy=-2.623321D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.042321 -0.534431 0.141812 2 6 0 0.006739 0.000663 1.093253 3 6 0 1.426373 -0.000662 1.660730 4 1 0 2.117768 0.534431 1.005273 5 1 0 -0.693790 -0.485576 1.776673 6 1 0 -0.353535 1.017687 0.921520 7 1 0 1.462777 0.485576 2.638727 8 1 0 1.805752 -1.017687 1.784663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092691 0.000000 3 C 2.179239 1.528853 0.000000 4 H 2.560081 2.179241 1.092691 0.000000 5 H 1.760559 1.092809 2.177998 3.088742 0.000000 6 H 1.764617 1.092533 2.179802 2.519502 1.762628 7 H 3.088741 2.177999 1.092809 1.760560 2.517351 8 H 2.519498 2.179801 1.092533 1.764616 2.555565 6 7 8 6 H 0.000000 7 H 2.555569 0.000000 8 H 3.090353 1.762628 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7035225 19.9613311 19.9495637 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.2041700563 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000251 -0.000819 0.000628 Rot= 1.000000 0.000068 0.000000 -0.000171 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8583409717 A.U. after 5 cycles NFock= 5 Conv=0.71D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000108926 0.000471406 -0.000270468 2 6 -0.000110449 -0.000716779 0.000270032 3 6 -0.000106092 0.000716780 0.000271683 4 1 0.000107470 -0.000471333 -0.000271135 5 1 -0.000000001 0.000000314 -0.000000023 6 1 0.000000064 -0.000000225 0.000000124 7 1 0.000000137 -0.000000390 -0.000000061 8 1 -0.000000054 0.000000228 -0.000000152 ------------------------------------------------------------------- Cartesian Forces: Max 0.000716780 RMS 0.000274787 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000437903 RMS 0.000129111 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 128 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.62D-06 DEPred=-2.62D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.89D-02 DXNew= 5.0454D-01 5.6777D-02 Trust test= 1.00D+00 RLast= 1.89D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01410 0.05349 0.05372 0.05383 0.15986 Eigenvalues --- 0.16000 0.16000 0.16000 0.16092 0.16733 Eigenvalues --- 0.28285 0.34629 0.34636 0.34636 0.34636 Eigenvalues --- 0.34645 0.355711000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.40957749D-02 Quartic linear search produced a step of 0.00046. Iteration 1 RMS(Cart)= 0.00000279 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06489 -0.00000 -0.00000 -0.00000 -0.00000 2.06489 R2 2.88911 0.00000 0.00000 0.00000 0.00000 2.88912 R3 2.06511 -0.00000 0.00000 -0.00000 -0.00000 2.06511 R4 2.06459 -0.00000 -0.00000 -0.00000 -0.00000 2.06459 R5 2.06489 -0.00000 -0.00000 -0.00000 -0.00000 2.06489 R6 2.06511 -0.00000 0.00000 -0.00000 -0.00000 2.06511 R7 2.06459 -0.00000 -0.00000 -0.00000 -0.00000 2.06459 A1 1.94385 -0.00000 0.00000 -0.00000 -0.00000 1.94385 A2 1.87325 0.00015 0.00000 0.00000 0.00000 1.87325 A3 1.87988 -0.00015 -0.00000 0.00000 0.00000 1.87988 A4 1.94199 0.00008 0.00000 0.00000 0.00000 1.94199 A5 1.94481 -0.00008 -0.00000 0.00000 0.00000 1.94481 A6 1.87665 0.00000 -0.00000 -0.00000 -0.00000 1.87665 A7 1.94385 -0.00000 0.00000 -0.00000 -0.00000 1.94385 A8 1.94199 0.00008 0.00000 0.00000 0.00000 1.94199 A9 1.94481 -0.00008 -0.00000 0.00000 0.00000 1.94481 A10 1.87325 0.00015 0.00000 0.00000 0.00000 1.87325 A11 1.87988 -0.00015 -0.00000 0.00000 0.00000 1.87988 A12 1.87665 0.00000 -0.00000 -0.00000 -0.00000 1.87665 D1 1.10828 -0.00044 0.00000 0.00000 0.00000 1.10828 D2 -3.08560 -0.00020 0.00000 -0.00000 0.00000 -3.08560 D3 -0.99135 -0.00020 0.00000 0.00000 0.00000 -0.99134 D4 -3.08560 -0.00020 0.00000 -0.00000 0.00000 -3.08560 D5 -0.99629 0.00004 0.00000 -0.00000 0.00000 -0.99629 D6 1.09796 0.00004 0.00000 0.00000 0.00000 1.09796 D7 -0.99135 -0.00020 0.00000 0.00000 0.00000 -0.99134 D8 1.09796 0.00004 0.00000 0.00000 0.00000 1.09797 D9 -3.09097 0.00004 0.00000 0.00000 0.00000 -3.09097 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000006 0.001800 YES RMS Displacement 0.000003 0.001200 YES Predicted change in Energy=-1.374955D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0927 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5289 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0928 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0925 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0927 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0928 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0925 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.3745 -DE/DX = 0.0 ! ! A2 A(1,2,5) 107.3295 -DE/DX = 0.0001 ! ! A3 A(1,2,6) 107.7091 -DE/DX = -0.0001 ! ! A4 A(3,2,5) 111.2678 -DE/DX = 0.0001 ! ! A5 A(3,2,6) 111.4294 -DE/DX = -0.0001 ! ! A6 A(5,2,6) 107.5241 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.3747 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.2679 -DE/DX = 0.0001 ! ! A9 A(2,3,8) 111.4292 -DE/DX = -0.0001 ! ! A10 A(4,3,7) 107.3295 -DE/DX = 0.0001 ! ! A11 A(4,3,8) 107.709 -DE/DX = -0.0001 ! ! A12 A(7,3,8) 107.524 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 63.4998 -DE/DX = -0.0004 ! ! D2 D(1,2,3,7) -176.7917 -DE/DX = -0.0002 ! ! D3 D(1,2,3,8) -56.7999 -DE/DX = -0.0002 ! ! D4 D(5,2,3,4) -176.7919 -DE/DX = -0.0002 ! ! D5 D(5,2,3,7) -57.0834 -DE/DX = 0.0 ! ! D6 D(5,2,3,8) 62.9084 -DE/DX = 0.0 ! ! D7 D(6,2,3,4) -56.7999 -DE/DX = -0.0002 ! ! D8 D(6,2,3,7) 62.9085 -DE/DX = 0.0 ! ! D9 D(6,2,3,8) -177.0996 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00073260 RMS(Int)= 0.00126631 Iteration 2 RMS(Cart)= 0.00000143 RMS(Int)= 0.00126631 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126631 Iteration 1 RMS(Cart)= 0.00043170 RMS(Int)= 0.00074586 Iteration 2 RMS(Cart)= 0.00025440 RMS(Int)= 0.00083124 Iteration 3 RMS(Cart)= 0.00014991 RMS(Int)= 0.00094677 Iteration 4 RMS(Cart)= 0.00008833 RMS(Int)= 0.00103012 Iteration 5 RMS(Cart)= 0.00005204 RMS(Int)= 0.00108324 Iteration 6 RMS(Cart)= 0.00003066 RMS(Int)= 0.00111572 Iteration 7 RMS(Cart)= 0.00001806 RMS(Int)= 0.00113522 Iteration 8 RMS(Cart)= 0.00001064 RMS(Int)= 0.00114683 Iteration 9 RMS(Cart)= 0.00000627 RMS(Int)= 0.00115372 Iteration 10 RMS(Cart)= 0.00000369 RMS(Int)= 0.00115779 Iteration 11 RMS(Cart)= 0.00000218 RMS(Int)= 0.00116019 Iteration 12 RMS(Cart)= 0.00000128 RMS(Int)= 0.00116160 Iteration 13 RMS(Cart)= 0.00000076 RMS(Int)= 0.00116244 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.043575 -0.536652 0.142994 2 6 0 0.007029 0.001680 1.092527 3 6 0 1.426663 -0.001678 1.660003 4 1 0 2.117861 0.536652 1.006994 5 1 0 -0.692752 -0.484690 1.776618 6 1 0 -0.353625 1.018622 0.921114 7 1 0 1.462064 0.484691 2.637972 8 1 0 1.806097 -1.018622 1.784430 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092691 0.000000 3 C 2.179246 1.528856 0.000000 4 H 2.563256 2.179248 1.092692 0.000000 5 H 1.758652 1.092808 2.176883 3.087880 0.000000 6 H 1.766488 1.092532 2.180917 2.519507 1.762624 7 H 3.087880 2.176884 1.092809 1.758653 2.514928 8 H 2.519503 2.180915 1.092533 1.766488 2.555268 6 7 8 6 H 0.000000 7 H 2.555271 0.000000 8 H 3.091938 1.762624 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7041104 19.9667432 19.9440246 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.2041661609 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000305 0.000947 -0.000763 Rot= 1.000000 -0.000079 -0.000000 0.000198 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8583283910 A.U. after 6 cycles NFock= 6 Conv=0.30D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000151128 0.000757208 -0.000449710 2 6 -0.000191006 -0.001346785 0.000462688 3 6 -0.000180561 0.001346795 0.000466815 4 1 0.000200472 -0.000757139 -0.000430093 5 1 -0.000090167 0.000105514 0.000105326 6 1 0.000123849 -0.000070064 -0.000120542 7 1 -0.000007164 -0.000105588 0.000138410 8 1 -0.000006551 0.000070059 -0.000172894 ------------------------------------------------------------------- Cartesian Forces: Max 0.001346795 RMS 0.000493962 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000747090 RMS 0.000229938 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 129 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01409 0.05333 0.05373 0.05399 0.15987 Eigenvalues --- 0.16000 0.16000 0.16000 0.16093 0.16732 Eigenvalues --- 0.28285 0.34629 0.34636 0.34636 0.34636 Eigenvalues --- 0.34645 0.355711000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.25669088D-06 EMin= 1.40923031D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00269353 RMS(Int)= 0.00000580 Iteration 2 RMS(Cart)= 0.00000570 RMS(Int)= 0.00000128 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000128 Iteration 1 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06489 0.00001 0.00000 -0.00000 -0.00000 2.06489 R2 2.88912 0.00001 0.00000 0.00005 0.00005 2.88917 R3 2.06511 0.00008 0.00000 0.00003 0.00003 2.06514 R4 2.06459 -0.00009 0.00000 -0.00004 -0.00004 2.06454 R5 2.06489 0.00001 0.00000 -0.00000 -0.00000 2.06489 R6 2.06511 0.00008 0.00000 0.00003 0.00003 2.06514 R7 2.06459 -0.00009 0.00000 -0.00004 -0.00004 2.06455 A1 1.94386 0.00004 0.00000 0.00006 0.00006 1.94391 A2 1.87031 0.00025 0.00000 0.00246 0.00245 1.87276 A3 1.88279 -0.00027 0.00000 -0.00246 -0.00246 1.88032 A4 1.94043 0.00018 0.00000 0.00136 0.00136 1.94178 A5 1.94637 -0.00022 0.00000 -0.00137 -0.00137 1.94500 A6 1.87664 0.00001 0.00000 -0.00001 -0.00000 1.87664 A7 1.94386 0.00004 0.00000 0.00006 0.00006 1.94392 A8 1.94043 0.00018 0.00000 0.00136 0.00136 1.94179 A9 1.94637 -0.00022 0.00000 -0.00137 -0.00137 1.94500 A10 1.87031 0.00025 0.00000 0.00246 0.00245 1.87276 A11 1.88278 -0.00027 0.00000 -0.00246 -0.00246 1.88032 A12 1.87664 0.00001 0.00000 -0.00001 -0.00001 1.87664 D1 1.11701 -0.00075 0.00000 0.00000 0.00000 1.11701 D2 -3.08164 -0.00028 0.00000 0.00405 0.00405 -3.07759 D3 -0.98740 -0.00028 0.00000 0.00404 0.00404 -0.98336 D4 -3.08164 -0.00028 0.00000 0.00405 0.00405 -3.07759 D5 -0.99710 0.00020 0.00000 0.00810 0.00810 -0.98900 D6 1.09714 0.00019 0.00000 0.00809 0.00809 1.10523 D7 -0.98740 -0.00028 0.00000 0.00404 0.00404 -0.98336 D8 1.09714 0.00019 0.00000 0.00809 0.00809 1.10523 D9 -3.09180 0.00018 0.00000 0.00808 0.00808 -3.08372 Item Value Threshold Converged? Maximum Force 0.000127 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.006242 0.001800 NO RMS Displacement 0.002694 0.001200 NO Predicted change in Energy=-2.625668D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.043315 -0.537977 0.143818 2 6 0 0.006775 0.000802 1.093123 3 6 0 1.426436 -0.000800 1.660610 4 1 0 2.117105 0.537976 1.007411 5 1 0 -0.694331 -0.482146 1.778307 6 1 0 -0.352136 1.017700 0.917971 7 1 0 1.462043 0.482146 2.640284 8 1 0 1.807185 -1.017700 1.781127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092690 0.000000 3 C 2.179308 1.528882 0.000000 4 H 2.563373 2.179310 1.092691 0.000000 5 H 1.760254 1.092825 2.177888 3.088544 0.000000 6 H 1.764884 1.092510 2.179949 2.516999 1.762616 7 H 3.088543 2.177890 1.092825 1.760255 2.514520 8 H 2.516995 2.179947 1.092510 1.764884 2.558204 6 7 8 6 H 0.000000 7 H 2.558208 0.000000 8 H 3.090398 1.762615 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7049714 19.9614778 19.9479985 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.2038308976 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000252 -0.000818 0.000632 Rot= 1.000000 0.000068 0.000000 -0.000171 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8583310175 A.U. after 5 cycles NFock= 5 Conv=0.70D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000125297 0.000536551 -0.000310865 2 6 -0.000126936 -0.000815891 0.000310408 3 6 -0.000121981 0.000815892 0.000312302 4 1 0.000123461 -0.000536492 -0.000311688 5 1 0.000000015 0.000000310 -0.000000011 6 1 0.000000097 -0.000000219 0.000000097 7 1 0.000000115 -0.000000372 -0.000000068 8 1 -0.000000068 0.000000222 -0.000000176 ------------------------------------------------------------------- Cartesian Forces: Max 0.000815892 RMS 0.000313360 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000499801 RMS 0.000147358 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 129 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.63D-06 DEPred=-2.63D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.89D-02 DXNew= 5.0454D-01 5.6817D-02 Trust test= 1.00D+00 RLast= 1.89D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01409 0.05347 0.05372 0.05385 0.15985 Eigenvalues --- 0.16000 0.16000 0.16000 0.16094 0.16732 Eigenvalues --- 0.28285 0.34629 0.34636 0.34636 0.34636 Eigenvalues --- 0.34645 0.355701000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.40892198D-02 Quartic linear search produced a step of 0.00047. Iteration 1 RMS(Cart)= 0.00000296 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06489 -0.00000 -0.00000 -0.00000 -0.00000 2.06488 R2 2.88917 0.00000 0.00000 0.00000 0.00000 2.88917 R3 2.06514 -0.00000 0.00000 -0.00000 -0.00000 2.06514 R4 2.06454 -0.00000 -0.00000 -0.00000 -0.00000 2.06454 R5 2.06489 -0.00000 -0.00000 -0.00000 -0.00000 2.06489 R6 2.06514 -0.00000 0.00000 -0.00000 -0.00000 2.06514 R7 2.06455 -0.00000 -0.00000 -0.00000 -0.00000 2.06454 A1 1.94391 -0.00000 0.00000 -0.00000 -0.00000 1.94391 A2 1.87276 0.00017 0.00000 0.00000 0.00000 1.87276 A3 1.88032 -0.00017 -0.00000 0.00000 0.00000 1.88032 A4 1.94178 0.00009 0.00000 0.00000 0.00000 1.94179 A5 1.94500 -0.00009 -0.00000 0.00000 0.00000 1.94500 A6 1.87664 0.00000 -0.00000 -0.00000 -0.00000 1.87664 A7 1.94392 -0.00000 0.00000 -0.00000 -0.00000 1.94391 A8 1.94179 0.00009 0.00000 0.00000 0.00000 1.94179 A9 1.94500 -0.00009 -0.00000 0.00000 0.00000 1.94500 A10 1.87276 0.00017 0.00000 0.00000 0.00000 1.87276 A11 1.88032 -0.00017 -0.00000 0.00000 0.00000 1.88032 A12 1.87664 0.00000 -0.00000 -0.00000 -0.00000 1.87664 D1 1.11701 -0.00050 0.00000 0.00000 0.00000 1.11701 D2 -3.07759 -0.00023 0.00000 -0.00000 0.00000 -3.07759 D3 -0.98336 -0.00023 0.00000 0.00000 0.00000 -0.98335 D4 -3.07759 -0.00023 0.00000 -0.00000 0.00000 -3.07759 D5 -0.98900 0.00005 0.00000 -0.00000 0.00000 -0.98900 D6 1.10523 0.00005 0.00000 0.00000 0.00000 1.10523 D7 -0.98336 -0.00023 0.00000 0.00000 0.00000 -0.98336 D8 1.10523 0.00005 0.00000 0.00000 0.00000 1.10523 D9 -3.08372 0.00005 0.00000 0.00000 0.00001 -3.08372 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000006 0.001800 YES RMS Displacement 0.000003 0.001200 YES Predicted change in Energy=-1.570346D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0927 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5289 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0928 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0925 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0927 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0928 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0925 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.3781 -DE/DX = 0.0 ! ! A2 A(1,2,5) 107.3014 -DE/DX = 0.0002 ! ! A3 A(1,2,6) 107.7345 -DE/DX = -0.0002 ! ! A4 A(3,2,5) 111.256 -DE/DX = 0.0001 ! ! A5 A(3,2,6) 111.4405 -DE/DX = -0.0001 ! ! A6 A(5,2,6) 107.5235 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.3782 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.2561 -DE/DX = 0.0001 ! ! A9 A(2,3,8) 111.4403 -DE/DX = -0.0001 ! ! A10 A(4,3,7) 107.3014 -DE/DX = 0.0002 ! ! A11 A(4,3,8) 107.7345 -DE/DX = -0.0002 ! ! A12 A(7,3,8) 107.5234 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 63.9998 -DE/DX = -0.0005 ! ! D2 D(1,2,3,7) -176.3328 -DE/DX = -0.0002 ! ! D3 D(1,2,3,8) -56.3423 -DE/DX = -0.0002 ! ! D4 D(5,2,3,4) -176.333 -DE/DX = -0.0002 ! ! D5 D(5,2,3,7) -56.6657 -DE/DX = 0.0 ! ! D6 D(5,2,3,8) 63.3249 -DE/DX = 0.0 ! ! D7 D(6,2,3,4) -56.3423 -DE/DX = -0.0002 ! ! D8 D(6,2,3,7) 63.325 -DE/DX = 0.0 ! ! D9 D(6,2,3,8) -176.6844 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00073333 RMS(Int)= 0.00126630 Iteration 2 RMS(Cart)= 0.00000143 RMS(Int)= 0.00126630 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126630 Iteration 1 RMS(Cart)= 0.00043212 RMS(Int)= 0.00074584 Iteration 2 RMS(Cart)= 0.00025465 RMS(Int)= 0.00083122 Iteration 3 RMS(Cart)= 0.00015005 RMS(Int)= 0.00094674 Iteration 4 RMS(Cart)= 0.00008841 RMS(Int)= 0.00103008 Iteration 5 RMS(Cart)= 0.00005209 RMS(Int)= 0.00108320 Iteration 6 RMS(Cart)= 0.00003069 RMS(Int)= 0.00111567 Iteration 7 RMS(Cart)= 0.00001808 RMS(Int)= 0.00113518 Iteration 8 RMS(Cart)= 0.00001065 RMS(Int)= 0.00114679 Iteration 9 RMS(Cart)= 0.00000628 RMS(Int)= 0.00115367 Iteration 10 RMS(Cart)= 0.00000370 RMS(Int)= 0.00115774 Iteration 11 RMS(Cart)= 0.00000218 RMS(Int)= 0.00116014 Iteration 12 RMS(Cart)= 0.00000128 RMS(Int)= 0.00116155 Iteration 13 RMS(Cart)= 0.00000076 RMS(Int)= 0.00116239 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.044576 -0.540192 0.145009 2 6 0 0.007068 0.001816 1.092392 3 6 0 1.426728 -0.001814 1.659879 4 1 0 2.117197 0.540191 1.009144 5 1 0 -0.693286 -0.481263 1.778252 6 1 0 -0.352229 1.018633 0.917560 7 1 0 1.461324 0.481264 2.639524 8 1 0 1.807535 -1.018632 1.780893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092691 0.000000 3 C 2.179315 1.528885 0.000000 4 H 2.566557 2.179317 1.092691 0.000000 5 H 1.758346 1.092825 2.176774 3.087671 0.000000 6 H 1.766754 1.092510 2.181063 2.517013 1.762612 7 H 3.087670 2.176775 1.092825 1.758346 2.512090 8 H 2.517009 2.181061 1.092510 1.766754 2.557905 6 7 8 6 H 0.000000 7 H 2.557909 0.000000 8 H 3.091985 1.762611 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7056018 19.9669131 19.9424373 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.2038301988 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000307 0.000945 -0.000768 Rot= 1.000000 -0.000079 -0.000000 0.000197 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8583171226 A.U. after 6 cycles NFock= 6 Conv=0.30D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000167887 0.000821496 -0.000491484 2 6 -0.000208558 -0.001444570 0.000504281 3 6 -0.000196518 0.001444582 0.000509048 4 1 0.000217131 -0.000821442 -0.000471909 5 1 -0.000090044 0.000106113 0.000105005 6 1 0.000123631 -0.000070620 -0.000120404 7 1 -0.000007034 -0.000106173 0.000138087 8 1 -0.000006494 0.000070615 -0.000172624 ------------------------------------------------------------------- Cartesian Forces: Max 0.001444582 RMS 0.000531850 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000809002 RMS 0.000247481 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 130 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01409 0.05330 0.05373 0.05401 0.15987 Eigenvalues --- 0.16000 0.16000 0.16000 0.16094 0.16732 Eigenvalues --- 0.28285 0.34629 0.34636 0.34636 0.34636 Eigenvalues --- 0.34645 0.355701000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.26264741D-06 EMin= 1.40857272D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00269650 RMS(Int)= 0.00000581 Iteration 2 RMS(Cart)= 0.00000571 RMS(Int)= 0.00000128 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000128 Iteration 1 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06489 0.00001 0.00000 -0.00000 -0.00000 2.06488 R2 2.88917 0.00001 0.00000 0.00006 0.00006 2.88923 R3 2.06514 0.00008 0.00000 0.00003 0.00003 2.06517 R4 2.06454 -0.00009 0.00000 -0.00004 -0.00004 2.06450 R5 2.06489 0.00001 0.00000 -0.00000 -0.00000 2.06488 R6 2.06514 0.00008 0.00000 0.00003 0.00003 2.06517 R7 2.06454 -0.00009 0.00000 -0.00004 -0.00004 2.06450 A1 1.94392 0.00004 0.00000 0.00006 0.00006 1.94398 A2 1.86982 0.00028 0.00000 0.00246 0.00245 1.87227 A3 1.88323 -0.00029 0.00000 -0.00246 -0.00247 1.88076 A4 1.94022 0.00019 0.00000 0.00136 0.00136 1.94158 A5 1.94656 -0.00023 0.00000 -0.00136 -0.00137 1.94520 A6 1.87663 0.00001 0.00000 -0.00001 -0.00001 1.87663 A7 1.94392 0.00004 0.00000 0.00006 0.00006 1.94398 A8 1.94022 0.00019 0.00000 0.00136 0.00136 1.94158 A9 1.94656 -0.00023 0.00000 -0.00137 -0.00137 1.94520 A10 1.86982 0.00028 0.00000 0.00246 0.00245 1.87227 A11 1.88323 -0.00029 0.00000 -0.00246 -0.00247 1.88076 A12 1.87663 0.00001 0.00000 -0.00001 -0.00001 1.87662 D1 1.12573 -0.00081 0.00000 0.00000 0.00000 1.12573 D2 -3.07363 -0.00030 0.00000 0.00405 0.00405 -3.06958 D3 -0.97941 -0.00031 0.00000 0.00404 0.00404 -0.97537 D4 -3.07363 -0.00030 0.00000 0.00405 0.00405 -3.06958 D5 -0.98981 0.00020 0.00000 0.00810 0.00810 -0.98170 D6 1.10441 0.00019 0.00000 0.00809 0.00809 1.11250 D7 -0.97941 -0.00031 0.00000 0.00404 0.00404 -0.97537 D8 1.10441 0.00019 0.00000 0.00809 0.00809 1.11251 D9 -3.08456 0.00019 0.00000 0.00809 0.00808 -3.07647 Item Value Threshold Converged? Maximum Force 0.000127 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.006242 0.001800 NO RMS Displacement 0.002697 0.001200 NO Predicted change in Energy=-2.628314D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.044318 -0.541514 0.145837 2 6 0 0.006810 0.000939 1.092991 3 6 0 1.426501 -0.000938 1.660490 4 1 0 2.116440 0.541513 1.009566 5 1 0 -0.694870 -0.478708 1.779929 6 1 0 -0.350741 1.017697 0.914416 7 1 0 1.461315 0.478708 2.641831 8 1 0 1.808624 -1.017697 1.777590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092689 0.000000 3 C 2.179382 1.528915 0.000000 4 H 2.566680 2.179384 1.092690 0.000000 5 H 1.759948 1.092841 2.177784 3.088328 0.000000 6 H 1.765148 1.092487 2.180099 2.514515 1.762602 7 H 3.088328 2.177786 1.092841 1.759949 2.511704 8 H 2.514510 2.180098 1.092487 1.765147 2.560858 6 7 8 6 H 0.000000 7 H 2.560863 0.000000 8 H 3.090429 1.762601 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7066096 19.9615327 19.9463376 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.2034468257 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000254 -0.000817 0.000636 Rot= 1.000000 0.000068 0.000000 -0.000171 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8583197520 A.U. after 5 cycles NFock= 5 Conv=0.68D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000141835 0.000601044 -0.000351622 2 6 -0.000143601 -0.000914020 0.000351140 3 6 -0.000137987 0.000914021 0.000353301 4 1 0.000139580 -0.000601000 -0.000352617 5 1 0.000000031 0.000000307 0.000000002 6 1 0.000000130 -0.000000213 0.000000070 7 1 0.000000094 -0.000000354 -0.000000075 8 1 -0.000000081 0.000000216 -0.000000199 ------------------------------------------------------------------- Cartesian Forces: Max 0.000914021 RMS 0.000351703 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000561438 RMS 0.000165528 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 130 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.63D-06 DEPred=-2.63D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.90D-02 DXNew= 5.0454D-01 5.6861D-02 Trust test= 1.00D+00 RLast= 1.90D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01408 0.05344 0.05372 0.05387 0.15985 Eigenvalues --- 0.16000 0.16000 0.16000 0.16095 0.16732 Eigenvalues --- 0.28285 0.34629 0.34636 0.34636 0.34636 Eigenvalues --- 0.34645 0.355701000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.40817034D-02 Quartic linear search produced a step of 0.00048. Iteration 1 RMS(Cart)= 0.00000315 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06488 -0.00000 -0.00000 -0.00000 -0.00000 2.06488 R2 2.88923 0.00000 0.00000 0.00000 0.00000 2.88923 R3 2.06517 -0.00000 0.00000 -0.00000 -0.00000 2.06517 R4 2.06450 -0.00000 -0.00000 -0.00000 -0.00000 2.06450 R5 2.06488 -0.00000 -0.00000 -0.00000 -0.00000 2.06488 R6 2.06517 -0.00000 0.00000 -0.00000 -0.00000 2.06517 R7 2.06450 -0.00000 -0.00000 -0.00000 -0.00000 2.06450 A1 1.94398 -0.00000 0.00000 -0.00000 -0.00000 1.94397 A2 1.87227 0.00019 0.00000 0.00000 0.00000 1.87227 A3 1.88076 -0.00019 -0.00000 0.00000 0.00000 1.88076 A4 1.94158 0.00010 0.00000 0.00000 0.00000 1.94158 A5 1.94520 -0.00010 -0.00000 0.00000 0.00000 1.94520 A6 1.87663 0.00000 -0.00000 0.00000 0.00000 1.87663 A7 1.94398 -0.00000 0.00000 -0.00000 -0.00000 1.94398 A8 1.94158 0.00010 0.00000 0.00000 0.00000 1.94159 A9 1.94520 -0.00010 -0.00000 0.00000 0.00000 1.94520 A10 1.87227 0.00019 0.00000 0.00000 0.00000 1.87227 A11 1.88076 -0.00019 -0.00000 0.00000 0.00000 1.88076 A12 1.87662 0.00000 -0.00000 0.00000 0.00000 1.87662 D1 1.12573 -0.00056 0.00000 0.00000 0.00000 1.12574 D2 -3.06958 -0.00025 0.00000 -0.00000 0.00000 -3.06957 D3 -0.97537 -0.00025 0.00000 0.00000 0.00000 -0.97536 D4 -3.06958 -0.00025 0.00000 -0.00000 0.00000 -3.06958 D5 -0.98170 0.00005 0.00000 -0.00000 0.00000 -0.98170 D6 1.11250 0.00005 0.00000 0.00000 0.00000 1.11251 D7 -0.97537 -0.00025 0.00000 0.00000 0.00000 -0.97537 D8 1.11251 0.00005 0.00000 0.00000 0.00000 1.11251 D9 -3.07647 0.00005 0.00000 0.00000 0.00001 -3.07647 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000006 0.001800 YES RMS Displacement 0.000003 0.001200 YES Predicted change in Energy=-1.764888D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0927 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5289 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0928 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0925 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0927 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0928 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0925 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.3817 -DE/DX = 0.0 ! ! A2 A(1,2,5) 107.2733 -DE/DX = 0.0002 ! ! A3 A(1,2,6) 107.7597 -DE/DX = -0.0002 ! ! A4 A(3,2,5) 111.2444 -DE/DX = 0.0001 ! ! A5 A(3,2,6) 111.4516 -DE/DX = -0.0001 ! ! A6 A(5,2,6) 107.5227 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.3819 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.2445 -DE/DX = 0.0001 ! ! A9 A(2,3,8) 111.4515 -DE/DX = -0.0001 ! ! A10 A(4,3,7) 107.2733 -DE/DX = 0.0002 ! ! A11 A(4,3,8) 107.7596 -DE/DX = -0.0002 ! ! A12 A(7,3,8) 107.5226 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 64.4998 -DE/DX = -0.0006 ! ! D2 D(1,2,3,7) -175.8738 -DE/DX = -0.0003 ! ! D3 D(1,2,3,8) -55.8845 -DE/DX = -0.0003 ! ! D4 D(5,2,3,4) -175.8739 -DE/DX = -0.0003 ! ! D5 D(5,2,3,7) -56.2475 -DE/DX = 0.0001 ! ! D6 D(5,2,3,8) 63.7418 -DE/DX = 0.0001 ! ! D7 D(6,2,3,4) -55.8845 -DE/DX = -0.0003 ! ! D8 D(6,2,3,7) 63.7419 -DE/DX = 0.0001 ! ! D9 D(6,2,3,8) -176.2688 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00073406 RMS(Int)= 0.00126629 Iteration 2 RMS(Cart)= 0.00000143 RMS(Int)= 0.00126629 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126629 Iteration 1 RMS(Cart)= 0.00043254 RMS(Int)= 0.00074582 Iteration 2 RMS(Cart)= 0.00025489 RMS(Int)= 0.00083119 Iteration 3 RMS(Cart)= 0.00015019 RMS(Int)= 0.00094671 Iteration 4 RMS(Cart)= 0.00008849 RMS(Int)= 0.00103005 Iteration 5 RMS(Cart)= 0.00005213 RMS(Int)= 0.00108316 Iteration 6 RMS(Cart)= 0.00003071 RMS(Int)= 0.00111563 Iteration 7 RMS(Cart)= 0.00001809 RMS(Int)= 0.00113513 Iteration 8 RMS(Cart)= 0.00001066 RMS(Int)= 0.00114674 Iteration 9 RMS(Cart)= 0.00000628 RMS(Int)= 0.00115362 Iteration 10 RMS(Cart)= 0.00000370 RMS(Int)= 0.00115768 Iteration 11 RMS(Cart)= 0.00000218 RMS(Int)= 0.00116008 Iteration 12 RMS(Cart)= 0.00000128 RMS(Int)= 0.00116150 Iteration 13 RMS(Cart)= 0.00000076 RMS(Int)= 0.00116233 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.045587 -0.543722 0.147038 2 6 0 0.007105 0.001951 1.092255 3 6 0 1.426795 -0.001949 1.659754 4 1 0 2.116531 0.543721 1.011310 5 1 0 -0.693818 -0.477828 1.779873 6 1 0 -0.350835 1.018627 0.914002 7 1 0 1.460592 0.477828 2.641065 8 1 0 1.808978 -1.018627 1.777355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092690 0.000000 3 C 2.179388 1.528917 0.000000 4 H 2.569874 2.179391 1.092690 0.000000 5 H 1.758038 1.092840 2.176669 3.087445 0.000000 6 H 1.767016 1.092487 2.181213 2.514538 1.762597 7 H 3.087444 2.176671 1.092841 1.758039 2.509266 8 H 2.514533 2.181212 1.092487 1.767015 2.560558 6 7 8 6 H 0.000000 7 H 2.560563 0.000000 8 H 3.092018 1.762597 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7072822 19.9669909 19.9407549 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.2034493293 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000309 0.000942 -0.000773 Rot= 1.000000 -0.000079 -0.000000 0.000197 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8583045486 A.U. after 6 cycles NFock= 6 Conv=0.30D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000184813 0.000885119 -0.000533611 2 6 -0.000226284 -0.001541352 0.000546232 3 6 -0.000212596 0.001541366 0.000551660 4 1 0.000233912 -0.000885082 -0.000514098 5 1 -0.000089920 0.000106716 0.000104680 6 1 0.000123411 -0.000071175 -0.000120270 7 1 -0.000006902 -0.000106761 0.000137762 8 1 -0.000006434 0.000071169 -0.000172356 ------------------------------------------------------------------- Cartesian Forces: Max 0.001541366 RMS 0.000569569 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000870650 RMS 0.000265044 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 131 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01408 0.05328 0.05373 0.05404 0.15987 Eigenvalues --- 0.16000 0.16000 0.16000 0.16095 0.16732 Eigenvalues --- 0.28285 0.34629 0.34636 0.34636 0.34636 Eigenvalues --- 0.34645 0.355701000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.26919744D-06 EMin= 1.40781910D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00269973 RMS(Int)= 0.00000582 Iteration 2 RMS(Cart)= 0.00000573 RMS(Int)= 0.00000128 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000128 Iteration 1 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06488 0.00001 0.00000 -0.00000 -0.00000 2.06488 R2 2.88923 0.00001 0.00000 0.00006 0.00006 2.88930 R3 2.06517 0.00008 0.00000 0.00003 0.00003 2.06520 R4 2.06450 -0.00009 0.00000 -0.00004 -0.00004 2.06446 R5 2.06488 0.00001 0.00000 -0.00000 -0.00000 2.06488 R6 2.06517 0.00008 0.00000 0.00003 0.00003 2.06520 R7 2.06450 -0.00009 0.00000 -0.00004 -0.00004 2.06446 A1 1.94398 0.00004 0.00000 0.00006 0.00006 1.94404 A2 1.86933 0.00030 0.00000 0.00246 0.00245 1.87178 A3 1.88367 -0.00031 0.00000 -0.00247 -0.00247 1.88120 A4 1.94002 0.00020 0.00000 0.00136 0.00136 1.94138 A5 1.94676 -0.00024 0.00000 -0.00136 -0.00136 1.94539 A6 1.87662 0.00001 0.00000 -0.00001 -0.00001 1.87661 A7 1.94399 0.00004 0.00000 0.00006 0.00006 1.94405 A8 1.94002 0.00020 0.00000 0.00136 0.00136 1.94138 A9 1.94676 -0.00024 0.00000 -0.00136 -0.00136 1.94539 A10 1.86933 0.00030 0.00000 0.00246 0.00245 1.87178 A11 1.88366 -0.00031 0.00000 -0.00247 -0.00247 1.88119 A12 1.87662 0.00001 0.00000 -0.00001 -0.00001 1.87661 D1 1.13446 -0.00087 0.00000 0.00000 0.00000 1.13446 D2 -3.06562 -0.00033 0.00000 0.00405 0.00406 -3.06156 D3 -0.97142 -0.00034 0.00000 0.00405 0.00405 -0.96737 D4 -3.06562 -0.00033 0.00000 0.00405 0.00406 -3.06156 D5 -0.98251 0.00021 0.00000 0.00811 0.00811 -0.97440 D6 1.11169 0.00020 0.00000 0.00810 0.00810 1.11979 D7 -0.97142 -0.00034 0.00000 0.00405 0.00405 -0.96738 D8 1.11169 0.00020 0.00000 0.00810 0.00810 1.11979 D9 -3.07730 0.00019 0.00000 0.00809 0.00809 -3.06921 Item Value Threshold Converged? Maximum Force 0.000127 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.006242 0.001800 NO RMS Displacement 0.002700 0.001200 NO Predicted change in Energy=-2.631259D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.045332 -0.545041 0.147871 2 6 0 0.006844 0.001076 1.092858 3 6 0 1.426568 -0.001074 1.660370 4 1 0 2.115773 0.545040 1.011738 5 1 0 -0.695407 -0.475260 1.781539 6 1 0 -0.349349 1.017678 0.910857 7 1 0 1.460595 0.475261 2.643367 8 1 0 1.810068 -1.017677 1.774052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092688 0.000000 3 C 2.179460 1.528951 0.000000 4 H 2.570004 2.179463 1.092688 0.000000 5 H 1.759642 1.092856 2.177685 3.088096 0.000000 6 H 1.765408 1.092464 2.180254 2.512049 1.762586 7 H 3.088096 2.177687 1.092856 1.759642 2.508901 8 H 2.512043 2.180252 1.092464 1.765407 2.563529 6 7 8 6 H 0.000000 7 H 2.563533 0.000000 8 H 3.090446 1.762585 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7084363 19.9614956 19.9445819 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.2030179686 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000256 -0.000815 0.000640 Rot= 1.000000 0.000068 -0.000000 -0.000170 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8583071810 A.U. after 5 cycles NFock= 5 Conv=0.66D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000158529 0.000664848 -0.000392714 2 6 -0.000160432 -0.001011111 0.000392203 3 6 -0.000154100 0.001011112 0.000394654 4 1 0.000155816 -0.000664820 -0.000393898 5 1 0.000000047 0.000000304 0.000000014 6 1 0.000000164 -0.000000207 0.000000043 7 1 0.000000072 -0.000000336 -0.000000081 8 1 -0.000000095 0.000000209 -0.000000222 ------------------------------------------------------------------- Cartesian Forces: Max 0.001011112 RMS 0.000389794 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000622782 RMS 0.000183612 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 131 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.63D-06 DEPred=-2.63D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.90D-02 DXNew= 5.0454D-01 5.6912D-02 Trust test= 1.00D+00 RLast= 1.90D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01407 0.05342 0.05372 0.05389 0.15985 Eigenvalues --- 0.16000 0.16000 0.16000 0.16096 0.16732 Eigenvalues --- 0.28285 0.34629 0.34636 0.34636 0.34636 Eigenvalues --- 0.34645 0.355691000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.40732354D-02 Quartic linear search produced a step of 0.00049. Iteration 1 RMS(Cart)= 0.00000336 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06488 -0.00000 -0.00000 -0.00000 -0.00000 2.06488 R2 2.88930 0.00000 0.00000 0.00000 0.00000 2.88930 R3 2.06520 -0.00000 0.00000 -0.00000 -0.00000 2.06520 R4 2.06446 -0.00000 -0.00000 -0.00000 -0.00000 2.06446 R5 2.06488 -0.00000 -0.00000 -0.00000 -0.00000 2.06488 R6 2.06520 -0.00000 0.00000 -0.00000 -0.00000 2.06520 R7 2.06446 -0.00000 -0.00000 -0.00000 -0.00000 2.06446 A1 1.94404 -0.00000 0.00000 -0.00001 -0.00001 1.94404 A2 1.87178 0.00021 0.00000 0.00000 0.00000 1.87178 A3 1.88120 -0.00021 -0.00000 0.00000 0.00000 1.88120 A4 1.94138 0.00011 0.00000 0.00000 0.00000 1.94138 A5 1.94539 -0.00011 -0.00000 0.00000 0.00000 1.94539 A6 1.87661 0.00000 -0.00000 0.00000 0.00000 1.87661 A7 1.94405 -0.00000 0.00000 -0.00001 -0.00001 1.94404 A8 1.94138 0.00011 0.00000 0.00000 0.00000 1.94139 A9 1.94539 -0.00011 -0.00000 0.00000 0.00000 1.94539 A10 1.87178 0.00021 0.00000 0.00000 0.00000 1.87178 A11 1.88119 -0.00021 -0.00000 0.00000 0.00000 1.88120 A12 1.87661 0.00000 -0.00000 0.00000 0.00000 1.87661 D1 1.13446 -0.00062 0.00000 0.00000 0.00000 1.13446 D2 -3.06156 -0.00028 0.00000 -0.00000 0.00000 -3.06156 D3 -0.96737 -0.00028 0.00000 0.00000 0.00000 -0.96737 D4 -3.06156 -0.00028 0.00000 -0.00000 0.00000 -3.06156 D5 -0.97440 0.00006 0.00000 -0.00000 0.00000 -0.97440 D6 1.11979 0.00006 0.00000 0.00000 0.00000 1.11979 D7 -0.96738 -0.00028 0.00000 0.00000 0.00000 -0.96737 D8 1.11979 0.00006 0.00000 0.00000 0.00000 1.11979 D9 -3.06921 0.00006 0.00000 0.00000 0.00001 -3.06920 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000007 0.001800 YES RMS Displacement 0.000003 0.001200 YES Predicted change in Energy=-1.958456D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0927 -DE/DX = 0.0 ! ! R2 R(2,3) 1.529 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0929 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0925 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0927 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0929 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0925 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.3855 -DE/DX = 0.0 ! ! A2 A(1,2,5) 107.2452 -DE/DX = 0.0002 ! ! A3 A(1,2,6) 107.7846 -DE/DX = -0.0002 ! ! A4 A(3,2,5) 111.233 -DE/DX = 0.0001 ! ! A5 A(3,2,6) 111.4629 -DE/DX = -0.0001 ! ! A6 A(5,2,6) 107.5218 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.3857 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.2331 -DE/DX = 0.0001 ! ! A9 A(2,3,8) 111.4627 -DE/DX = -0.0001 ! ! A10 A(4,3,7) 107.2452 -DE/DX = 0.0002 ! ! A11 A(4,3,8) 107.7845 -DE/DX = -0.0002 ! ! A12 A(7,3,8) 107.5217 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 64.9998 -DE/DX = -0.0006 ! ! D2 D(1,2,3,7) -175.4145 -DE/DX = -0.0003 ! ! D3 D(1,2,3,8) -55.4265 -DE/DX = -0.0003 ! ! D4 D(5,2,3,4) -175.4147 -DE/DX = -0.0003 ! ! D5 D(5,2,3,7) -55.8289 -DE/DX = 0.0001 ! ! D6 D(5,2,3,8) 64.159 -DE/DX = 0.0001 ! ! D7 D(6,2,3,4) -55.4266 -DE/DX = -0.0003 ! ! D8 D(6,2,3,7) 64.1592 -DE/DX = 0.0001 ! ! D9 D(6,2,3,8) -175.8528 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00073479 RMS(Int)= 0.00126627 Iteration 2 RMS(Cart)= 0.00000142 RMS(Int)= 0.00126627 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126627 Iteration 1 RMS(Cart)= 0.00043296 RMS(Int)= 0.00074579 Iteration 2 RMS(Cart)= 0.00025513 RMS(Int)= 0.00083117 Iteration 3 RMS(Cart)= 0.00015033 RMS(Int)= 0.00094668 Iteration 4 RMS(Cart)= 0.00008857 RMS(Int)= 0.00103001 Iteration 5 RMS(Cart)= 0.00005218 RMS(Int)= 0.00108311 Iteration 6 RMS(Cart)= 0.00003074 RMS(Int)= 0.00111558 Iteration 7 RMS(Cart)= 0.00001811 RMS(Int)= 0.00113507 Iteration 8 RMS(Cart)= 0.00001067 RMS(Int)= 0.00114668 Iteration 9 RMS(Cart)= 0.00000629 RMS(Int)= 0.00115356 Iteration 10 RMS(Cart)= 0.00000370 RMS(Int)= 0.00115763 Iteration 11 RMS(Cart)= 0.00000218 RMS(Int)= 0.00116003 Iteration 12 RMS(Cart)= 0.00000128 RMS(Int)= 0.00116144 Iteration 13 RMS(Cart)= 0.00000076 RMS(Int)= 0.00116228 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.046608 -0.547242 0.149080 2 6 0 0.007141 0.002084 1.092117 3 6 0 1.426864 -0.002082 1.659629 4 1 0 2.115864 0.547242 1.013494 5 1 0 -0.694348 -0.474383 1.781482 6 1 0 -0.349445 1.018606 0.910439 7 1 0 1.459867 0.474384 2.642596 8 1 0 1.810427 -1.018605 1.773815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092688 0.000000 3 C 2.179467 1.528953 0.000000 4 H 2.573206 2.179470 1.092689 0.000000 5 H 1.757730 1.092856 2.176570 3.087202 0.000000 6 H 1.767274 1.092464 2.181367 2.512082 1.762581 7 H 3.087201 2.176572 1.092856 1.757730 2.506455 8 H 2.512076 2.181366 1.092464 1.767274 2.563227 6 7 8 6 H 0.000000 7 H 2.563232 0.000000 8 H 3.092037 1.762580 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7091510 19.9669762 19.9389781 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.2030236795 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000311 0.000939 -0.000778 Rot= 1.000000 -0.000078 -0.000000 0.000196 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8582906755 A.U. after 6 cycles NFock= 6 Conv=0.29D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000201896 0.000948042 -0.000576065 2 6 -0.000244172 -0.001637076 0.000588515 3 6 -0.000228784 0.001637092 0.000594624 4 1 0.000250805 -0.000948021 -0.000556630 5 1 -0.000089796 0.000107321 0.000104352 6 1 0.000123189 -0.000071728 -0.000120139 7 1 -0.000006767 -0.000107351 0.000137433 8 1 -0.000006371 0.000071722 -0.000172090 ------------------------------------------------------------------- Cartesian Forces: Max 0.001637092 RMS 0.000607088 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000932000 RMS 0.000282597 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 132 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01407 0.05325 0.05373 0.05406 0.15987 Eigenvalues --- 0.16000 0.16000 0.16000 0.16096 0.16732 Eigenvalues --- 0.28285 0.34629 0.34636 0.34636 0.34636 Eigenvalues --- 0.34645 0.355691000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.27633928D-06 EMin= 1.40697042D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00270321 RMS(Int)= 0.00000584 Iteration 2 RMS(Cart)= 0.00000574 RMS(Int)= 0.00000128 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000128 Iteration 1 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06488 0.00001 0.00000 -0.00000 -0.00000 2.06488 R2 2.88930 0.00001 0.00000 0.00007 0.00007 2.88937 R3 2.06520 0.00008 0.00000 0.00003 0.00003 2.06523 R4 2.06446 -0.00009 0.00000 -0.00004 -0.00004 2.06441 R5 2.06488 0.00001 0.00000 -0.00000 -0.00000 2.06488 R6 2.06520 0.00008 0.00000 0.00003 0.00003 2.06523 R7 2.06446 -0.00009 0.00000 -0.00004 -0.00004 2.06441 A1 1.94405 0.00004 0.00000 0.00006 0.00006 1.94411 A2 1.86883 0.00032 0.00000 0.00246 0.00246 1.87129 A3 1.88410 -0.00033 0.00000 -0.00247 -0.00247 1.88163 A4 1.93982 0.00021 0.00000 0.00137 0.00136 1.94119 A5 1.94695 -0.00025 0.00000 -0.00136 -0.00136 1.94559 A6 1.87660 0.00001 0.00000 -0.00001 -0.00001 1.87659 A7 1.94405 0.00004 0.00000 0.00007 0.00006 1.94412 A8 1.93982 0.00021 0.00000 0.00137 0.00137 1.94119 A9 1.94695 -0.00025 0.00000 -0.00136 -0.00136 1.94559 A10 1.86883 0.00032 0.00000 0.00246 0.00246 1.87129 A11 1.88410 -0.00033 0.00000 -0.00247 -0.00247 1.88162 A12 1.87660 0.00001 0.00000 -0.00001 -0.00001 1.87659 D1 1.14319 -0.00093 0.00000 0.00000 0.00000 1.14319 D2 -3.05760 -0.00036 0.00000 0.00406 0.00406 -3.05354 D3 -0.96343 -0.00037 0.00000 0.00405 0.00405 -0.95938 D4 -3.05760 -0.00036 0.00000 0.00406 0.00406 -3.05354 D5 -0.97520 0.00021 0.00000 0.00812 0.00812 -0.96708 D6 1.11897 0.00021 0.00000 0.00811 0.00811 1.12708 D7 -0.96343 -0.00037 0.00000 0.00405 0.00405 -0.95938 D8 1.11897 0.00021 0.00000 0.00811 0.00811 1.12708 D9 -3.07004 0.00020 0.00000 0.00810 0.00810 -3.06194 Item Value Threshold Converged? Maximum Force 0.000128 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.006242 0.001800 NO RMS Displacement 0.002704 0.001200 NO Predicted change in Energy=-2.634500D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.046356 -0.548559 0.149917 2 6 0 0.006877 0.001211 1.092723 3 6 0 1.426638 -0.001209 1.660250 4 1 0 2.115104 0.548558 1.013927 5 1 0 -0.695942 -0.471804 1.783136 6 1 0 -0.347960 1.017643 0.907293 7 1 0 1.459881 0.471804 2.644893 8 1 0 1.811519 -1.017642 1.770512 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092686 0.000000 3 C 2.179543 1.528991 0.000000 4 H 2.573342 2.179546 1.092687 0.000000 5 H 1.759334 1.092871 2.177591 3.087847 0.000000 6 H 1.765664 1.092441 2.180412 2.509601 1.762567 7 H 3.087847 2.177593 1.092871 1.759335 2.506111 8 H 2.509595 2.180411 1.092441 1.765663 2.566215 6 7 8 6 H 0.000000 7 H 2.566220 0.000000 8 H 3.090449 1.762566 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7104507 19.9613661 19.9427324 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.2025444706 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000258 -0.000814 0.000644 Rot= 1.000000 0.000068 -0.000000 -0.000170 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8582933114 A.U. after 5 cycles NFock= 5 Conv=0.65D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000175367 0.000727929 -0.000434114 2 6 -0.000177417 -0.001107110 0.000433570 3 6 -0.000170311 0.001107112 0.000436333 4 1 0.000172160 -0.000727915 -0.000435501 5 1 0.000000062 0.000000302 0.000000028 6 1 0.000000197 -0.000000200 0.000000017 7 1 0.000000051 -0.000000319 -0.000000087 8 1 -0.000000110 0.000000202 -0.000000245 ------------------------------------------------------------------- Cartesian Forces: Max 0.001107112 RMS 0.000427614 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000683801 RMS 0.000201598 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 132 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.64D-06 DEPred=-2.63D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.90D-02 DXNew= 5.0454D-01 5.6967D-02 Trust test= 1.00D+00 RLast= 1.90D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01406 0.05339 0.05373 0.05391 0.15985 Eigenvalues --- 0.16000 0.16000 0.16000 0.16097 0.16732 Eigenvalues --- 0.28285 0.34629 0.34636 0.34636 0.34636 Eigenvalues --- 0.34645 0.355691000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.40638273D-02 Quartic linear search produced a step of 0.00049. Iteration 1 RMS(Cart)= 0.00000358 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06488 -0.00000 -0.00000 -0.00000 -0.00000 2.06488 R2 2.88937 0.00000 0.00000 0.00000 0.00000 2.88938 R3 2.06523 -0.00000 0.00000 -0.00000 -0.00000 2.06523 R4 2.06441 -0.00000 -0.00000 -0.00000 -0.00000 2.06441 R5 2.06488 -0.00000 -0.00000 -0.00000 -0.00000 2.06488 R6 2.06523 -0.00000 0.00000 -0.00000 -0.00000 2.06523 R7 2.06441 -0.00000 -0.00000 -0.00000 -0.00000 2.06441 A1 1.94411 -0.00000 0.00000 -0.00001 -0.00001 1.94411 A2 1.87129 0.00023 0.00000 0.00000 0.00000 1.87129 A3 1.88163 -0.00023 -0.00000 0.00000 0.00000 1.88163 A4 1.94119 0.00012 0.00000 0.00000 0.00000 1.94119 A5 1.94559 -0.00012 -0.00000 0.00000 0.00000 1.94559 A6 1.87659 0.00000 -0.00000 0.00000 0.00000 1.87659 A7 1.94412 -0.00000 0.00000 -0.00001 -0.00001 1.94411 A8 1.94119 0.00012 0.00000 0.00000 0.00000 1.94119 A9 1.94559 -0.00012 -0.00000 0.00000 0.00000 1.94559 A10 1.87129 0.00023 0.00000 0.00000 0.00000 1.87129 A11 1.88162 -0.00023 -0.00000 0.00000 0.00000 1.88162 A12 1.87659 0.00000 -0.00000 0.00000 0.00000 1.87659 D1 1.14319 -0.00068 0.00000 0.00000 0.00000 1.14319 D2 -3.05354 -0.00031 0.00000 -0.00000 0.00000 -3.05354 D3 -0.95938 -0.00031 0.00000 0.00000 0.00000 -0.95937 D4 -3.05354 -0.00031 0.00000 -0.00000 0.00000 -3.05354 D5 -0.96708 0.00006 0.00000 -0.00000 0.00000 -0.96708 D6 1.12708 0.00006 0.00000 0.00000 0.00000 1.12708 D7 -0.95938 -0.00031 0.00000 0.00000 0.00000 -0.95937 D8 1.12708 0.00006 0.00000 0.00000 0.00000 1.12708 D9 -3.06194 0.00007 0.00000 0.00000 0.00001 -3.06194 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000008 0.001800 YES RMS Displacement 0.000004 0.001200 YES Predicted change in Energy=-2.150930D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0927 -DE/DX = 0.0 ! ! R2 R(2,3) 1.529 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0929 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0924 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0927 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0929 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0924 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.3895 -DE/DX = 0.0 ! ! A2 A(1,2,5) 107.217 -DE/DX = 0.0002 ! ! A3 A(1,2,6) 107.8092 -DE/DX = -0.0002 ! ! A4 A(3,2,5) 111.2217 -DE/DX = 0.0001 ! ! A5 A(3,2,6) 111.4742 -DE/DX = -0.0001 ! ! A6 A(5,2,6) 107.5208 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.3897 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.2219 -DE/DX = 0.0001 ! ! A9 A(2,3,8) 111.474 -DE/DX = -0.0001 ! ! A10 A(4,3,7) 107.217 -DE/DX = 0.0002 ! ! A11 A(4,3,8) 107.8091 -DE/DX = -0.0002 ! ! A12 A(7,3,8) 107.5207 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 65.4998 -DE/DX = -0.0007 ! ! D2 D(1,2,3,7) -174.9549 -DE/DX = -0.0003 ! ! D3 D(1,2,3,8) -54.9683 -DE/DX = -0.0003 ! ! D4 D(5,2,3,4) -174.9551 -DE/DX = -0.0003 ! ! D5 D(5,2,3,7) -55.4099 -DE/DX = 0.0001 ! ! D6 D(5,2,3,8) 64.5768 -DE/DX = 0.0001 ! ! D7 D(6,2,3,4) -54.9683 -DE/DX = -0.0003 ! ! D8 D(6,2,3,7) 64.5769 -DE/DX = 0.0001 ! ! D9 D(6,2,3,8) -175.4364 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00073552 RMS(Int)= 0.00126626 Iteration 2 RMS(Cart)= 0.00000142 RMS(Int)= 0.00126626 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126626 Iteration 1 RMS(Cart)= 0.00043338 RMS(Int)= 0.00074577 Iteration 2 RMS(Cart)= 0.00025537 RMS(Int)= 0.00083114 Iteration 3 RMS(Cart)= 0.00015046 RMS(Int)= 0.00094664 Iteration 4 RMS(Cart)= 0.00008865 RMS(Int)= 0.00102997 Iteration 5 RMS(Cart)= 0.00005222 RMS(Int)= 0.00108307 Iteration 6 RMS(Cart)= 0.00003077 RMS(Int)= 0.00111553 Iteration 7 RMS(Cart)= 0.00001812 RMS(Int)= 0.00113502 Iteration 8 RMS(Cart)= 0.00001068 RMS(Int)= 0.00114662 Iteration 9 RMS(Cart)= 0.00000629 RMS(Int)= 0.00115350 Iteration 10 RMS(Cart)= 0.00000371 RMS(Int)= 0.00115757 Iteration 11 RMS(Cart)= 0.00000218 RMS(Int)= 0.00115997 Iteration 12 RMS(Cart)= 0.00000129 RMS(Int)= 0.00116138 Iteration 13 RMS(Cart)= 0.00000076 RMS(Int)= 0.00116221 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.047639 -0.550754 0.151135 2 6 0 0.007176 0.002216 1.091977 3 6 0 1.426935 -0.002214 1.659504 4 1 0 2.115194 0.550753 1.015694 5 1 0 -0.694876 -0.470930 1.783080 6 1 0 -0.348059 1.018568 0.906870 7 1 0 1.459148 0.470930 2.644117 8 1 0 1.811882 -1.018567 1.770274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092687 0.000000 3 C 2.179550 1.528993 0.000000 4 H 2.576553 2.179553 1.092687 0.000000 5 H 1.757421 1.092871 2.176476 3.086942 0.000000 6 H 1.767529 1.092441 2.181526 2.509643 1.762563 7 H 3.086941 2.176478 1.092871 1.757422 2.503659 8 H 2.509637 2.181524 1.092441 1.767528 2.565912 6 7 8 6 H 0.000000 7 H 2.565917 0.000000 8 H 3.092042 1.762562 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7112071 19.9668685 19.9371081 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.2025533878 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000313 0.000937 -0.000783 Rot= 1.000000 -0.000078 -0.000000 0.000196 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8582755108 A.U. after 6 cycles NFock= 6 Conv=0.29D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000219123 0.001010229 -0.000618819 2 6 -0.000262209 -0.001731688 0.000631104 3 6 -0.000245073 0.001731706 0.000637911 4 1 0.000267800 -0.001010225 -0.000599481 5 1 -0.000089670 0.000107929 0.000104021 6 1 0.000122966 -0.000072279 -0.000120012 7 1 -0.000006631 -0.000107945 0.000137100 8 1 -0.000006305 0.000072273 -0.000171825 ------------------------------------------------------------------- Cartesian Forces: Max 0.001731706 RMS 0.000644376 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000993021 RMS 0.000300118 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 133 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01406 0.05322 0.05373 0.05408 0.15987 Eigenvalues --- 0.16000 0.16000 0.16000 0.16098 0.16732 Eigenvalues --- 0.28285 0.34629 0.34636 0.34636 0.34636 Eigenvalues --- 0.34645 0.355691000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.28407105D-06 EMin= 1.40602783D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00270697 RMS(Int)= 0.00000586 Iteration 2 RMS(Cart)= 0.00000575 RMS(Int)= 0.00000129 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000129 Iteration 1 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06488 0.00001 0.00000 -0.00000 -0.00000 2.06487 R2 2.88938 0.00001 0.00000 0.00008 0.00008 2.88946 R3 2.06523 0.00008 0.00000 0.00003 0.00003 2.06525 R4 2.06441 -0.00009 0.00000 -0.00004 -0.00004 2.06437 R5 2.06488 0.00001 0.00000 -0.00000 -0.00000 2.06487 R6 2.06523 0.00008 0.00000 0.00003 0.00003 2.06525 R7 2.06441 -0.00009 0.00000 -0.00004 -0.00004 2.06437 A1 1.94412 0.00004 0.00000 0.00007 0.00006 1.94418 A2 1.86834 0.00034 0.00000 0.00246 0.00246 1.87080 A3 1.88453 -0.00035 0.00000 -0.00247 -0.00248 1.88205 A4 1.93962 0.00022 0.00000 0.00137 0.00137 1.94099 A5 1.94715 -0.00027 0.00000 -0.00136 -0.00136 1.94579 A6 1.87659 0.00001 0.00000 -0.00001 -0.00001 1.87657 A7 1.94412 0.00004 0.00000 0.00007 0.00006 1.94419 A8 1.93963 0.00022 0.00000 0.00137 0.00137 1.94099 A9 1.94715 -0.00027 0.00000 -0.00136 -0.00136 1.94579 A10 1.86834 0.00034 0.00000 0.00246 0.00246 1.87080 A11 1.88452 -0.00035 0.00000 -0.00247 -0.00248 1.88205 A12 1.87658 0.00001 0.00000 -0.00001 -0.00001 1.87657 D1 1.15191 -0.00099 0.00000 0.00000 0.00000 1.15191 D2 -3.04958 -0.00039 0.00000 0.00406 0.00406 -3.04551 D3 -0.95543 -0.00039 0.00000 0.00406 0.00406 -0.95138 D4 -3.04958 -0.00039 0.00000 0.00406 0.00406 -3.04552 D5 -0.96789 0.00022 0.00000 0.00812 0.00813 -0.95976 D6 1.12626 0.00021 0.00000 0.00812 0.00812 1.13438 D7 -0.95543 -0.00039 0.00000 0.00406 0.00406 -0.95138 D8 1.12626 0.00021 0.00000 0.00812 0.00812 1.13438 D9 -3.06278 0.00020 0.00000 0.00811 0.00811 -3.05467 Item Value Threshold Converged? Maximum Force 0.000128 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.006243 0.001800 NO RMS Displacement 0.002708 0.001200 NO Predicted change in Energy=-2.638039D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.047390 -0.552068 0.151978 2 6 0 0.006908 0.001344 1.092587 3 6 0 1.426709 -0.001342 1.660130 4 1 0 2.114433 0.552067 1.016132 5 1 0 -0.696475 -0.468338 1.784722 6 1 0 -0.346574 1.017591 0.903723 7 1 0 1.459175 0.468338 2.646409 8 1 0 1.812975 -1.017590 1.766970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092684 0.000000 3 C 2.179631 1.529035 0.000000 4 H 2.576695 2.179634 1.092685 0.000000 5 H 1.759027 1.092886 2.177503 3.087582 0.000000 6 H 1.765916 1.092418 2.180575 2.507171 1.762547 7 H 3.087581 2.177505 1.092886 1.759027 2.503337 8 H 2.507164 2.180573 1.092418 1.765916 2.568917 6 7 8 6 H 0.000000 7 H 2.568922 0.000000 8 H 3.090438 1.762546 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7126520 19.9611438 19.9407901 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.2020264843 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000259 -0.000813 0.000649 Rot= 1.000000 0.000068 -0.000000 -0.000170 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8582781504 A.U. after 5 cycles NFock= 5 Conv=0.64D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000192338 0.000790250 -0.000475795 2 6 -0.000194545 -0.001201964 0.000475215 3 6 -0.000186610 0.001201966 0.000478310 4 1 0.000188602 -0.000790251 -0.000477400 5 1 0.000000078 0.000000300 0.000000041 6 1 0.000000232 -0.000000193 -0.000000009 7 1 0.000000030 -0.000000302 -0.000000093 8 1 -0.000000124 0.000000195 -0.000000269 ------------------------------------------------------------------- Cartesian Forces: Max 0.001201966 RMS 0.000465142 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000744462 RMS 0.000219478 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 133 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.64D-06 DEPred=-2.64D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.90D-02 DXNew= 5.0454D-01 5.7028D-02 Trust test= 1.00D+00 RLast= 1.90D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01405 0.05336 0.05373 0.05393 0.15985 Eigenvalues --- 0.16000 0.16000 0.16000 0.16098 0.16732 Eigenvalues --- 0.28284 0.34629 0.34636 0.34636 0.34636 Eigenvalues --- 0.34646 0.355691000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.40534889D-02 Quartic linear search produced a step of 0.00050. Iteration 1 RMS(Cart)= 0.00000382 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06487 -0.00000 -0.00000 -0.00000 -0.00000 2.06487 R2 2.88946 0.00000 0.00000 0.00000 0.00000 2.88946 R3 2.06525 -0.00000 0.00000 -0.00000 -0.00000 2.06525 R4 2.06437 -0.00000 -0.00000 -0.00000 -0.00000 2.06437 R5 2.06487 -0.00000 -0.00000 -0.00000 -0.00000 2.06487 R6 2.06525 -0.00000 0.00000 -0.00000 -0.00000 2.06525 R7 2.06437 -0.00000 -0.00000 -0.00000 -0.00000 2.06437 A1 1.94418 -0.00000 0.00000 -0.00001 -0.00001 1.94418 A2 1.87080 0.00025 0.00000 0.00000 0.00000 1.87080 A3 1.88205 -0.00025 -0.00000 0.00000 0.00000 1.88205 A4 1.94099 0.00013 0.00000 0.00000 0.00000 1.94099 A5 1.94579 -0.00013 -0.00000 0.00000 0.00000 1.94579 A6 1.87657 0.00000 -0.00000 0.00000 0.00000 1.87657 A7 1.94419 -0.00000 0.00000 -0.00001 -0.00001 1.94418 A8 1.94099 0.00013 0.00000 0.00000 0.00000 1.94100 A9 1.94579 -0.00013 -0.00000 0.00000 0.00000 1.94579 A10 1.87080 0.00025 0.00000 0.00000 0.00000 1.87080 A11 1.88205 -0.00025 -0.00000 0.00000 0.00000 1.88205 A12 1.87657 0.00000 -0.00000 0.00000 0.00000 1.87657 D1 1.15191 -0.00074 0.00000 0.00000 0.00000 1.15192 D2 -3.04551 -0.00034 0.00000 -0.00000 0.00000 -3.04551 D3 -0.95138 -0.00034 0.00000 0.00000 0.00000 -0.95137 D4 -3.04552 -0.00034 0.00000 -0.00000 0.00000 -3.04552 D5 -0.95976 0.00007 0.00000 -0.00000 0.00000 -0.95976 D6 1.13438 0.00007 0.00000 0.00000 0.00001 1.13438 D7 -0.95138 -0.00034 0.00000 0.00000 0.00000 -0.95137 D8 1.13438 0.00007 0.00000 0.00000 0.00001 1.13438 D9 -3.05467 0.00007 0.00000 0.00000 0.00001 -3.05466 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000009 0.001800 YES RMS Displacement 0.000004 0.001200 YES Predicted change in Energy=-2.342185D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0927 -DE/DX = 0.0 ! ! R2 R(2,3) 1.529 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0929 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0924 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0927 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0929 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0924 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.3935 -DE/DX = 0.0 ! ! A2 A(1,2,5) 107.189 -DE/DX = 0.0003 ! ! A3 A(1,2,6) 107.8335 -DE/DX = -0.0002 ! ! A4 A(3,2,5) 111.2106 -DE/DX = 0.0001 ! ! A5 A(3,2,6) 111.4856 -DE/DX = -0.0001 ! ! A6 A(5,2,6) 107.5196 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.3937 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.2108 -DE/DX = 0.0001 ! ! A9 A(2,3,8) 111.4854 -DE/DX = -0.0001 ! ! A10 A(4,3,7) 107.189 -DE/DX = 0.0003 ! ! A11 A(4,3,8) 107.8334 -DE/DX = -0.0002 ! ! A12 A(7,3,8) 107.5195 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 65.9998 -DE/DX = -0.0007 ! ! D2 D(1,2,3,7) -174.4951 -DE/DX = -0.0003 ! ! D3 D(1,2,3,8) -54.5098 -DE/DX = -0.0003 ! ! D4 D(5,2,3,4) -174.4954 -DE/DX = -0.0003 ! ! D5 D(5,2,3,7) -54.9903 -DE/DX = 0.0001 ! ! D6 D(5,2,3,8) 64.995 -DE/DX = 0.0001 ! ! D7 D(6,2,3,4) -54.5099 -DE/DX = -0.0003 ! ! D8 D(6,2,3,7) 64.9952 -DE/DX = 0.0001 ! ! D9 D(6,2,3,8) -175.0195 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00073626 RMS(Int)= 0.00126624 Iteration 2 RMS(Cart)= 0.00000142 RMS(Int)= 0.00126624 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126624 Iteration 1 RMS(Cart)= 0.00043381 RMS(Int)= 0.00074574 Iteration 2 RMS(Cart)= 0.00025562 RMS(Int)= 0.00083111 Iteration 3 RMS(Cart)= 0.00015060 RMS(Int)= 0.00094660 Iteration 4 RMS(Cart)= 0.00008873 RMS(Int)= 0.00102992 Iteration 5 RMS(Cart)= 0.00005227 RMS(Int)= 0.00108302 Iteration 6 RMS(Cart)= 0.00003079 RMS(Int)= 0.00111547 Iteration 7 RMS(Cart)= 0.00001814 RMS(Int)= 0.00113496 Iteration 8 RMS(Cart)= 0.00001069 RMS(Int)= 0.00114656 Iteration 9 RMS(Cart)= 0.00000629 RMS(Int)= 0.00115344 Iteration 10 RMS(Cart)= 0.00000371 RMS(Int)= 0.00115750 Iteration 11 RMS(Cart)= 0.00000218 RMS(Int)= 0.00115990 Iteration 12 RMS(Cart)= 0.00000129 RMS(Int)= 0.00116132 Iteration 13 RMS(Cart)= 0.00000076 RMS(Int)= 0.00116215 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.048681 -0.554256 0.153205 2 6 0 0.007209 0.002347 1.091836 3 6 0 1.427008 -0.002345 1.659379 4 1 0 2.114522 0.554255 1.017911 5 1 0 -0.695402 -0.467467 1.784665 6 1 0 -0.346675 1.018513 0.903297 7 1 0 1.458437 0.467467 2.645628 8 1 0 1.813343 -1.018513 1.766731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092684 0.000000 3 C 2.179638 1.529037 0.000000 4 H 2.579915 2.179641 1.092685 0.000000 5 H 1.757112 1.092885 2.176387 3.086665 0.000000 6 H 1.767779 1.092417 2.181688 2.507223 1.762542 7 H 3.086664 2.176389 1.092886 1.757112 2.500876 8 H 2.507216 2.181686 1.092418 1.767778 2.568613 6 7 8 6 H 0.000000 7 H 2.568618 0.000000 8 H 3.092033 1.762542 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7134497 19.9666677 19.9351459 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.2020386121 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000315 0.000934 -0.000788 Rot= 1.000000 -0.000078 -0.000000 0.000195 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8582590625 A.U. after 6 cycles NFock= 6 Conv=0.29D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000236483 0.001071646 -0.000661846 2 6 -0.000280385 -0.001825135 0.000673971 3 6 -0.000261455 0.001825154 0.000681495 4 1 0.000284886 -0.001071657 -0.000642621 5 1 -0.000089544 0.000108540 0.000103685 6 1 0.000122741 -0.000072829 -0.000119887 7 1 -0.000006492 -0.000108541 0.000136765 8 1 -0.000006235 0.000072822 -0.000171562 ------------------------------------------------------------------- Cartesian Forces: Max 0.001825154 RMS 0.000681405 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001053681 RMS 0.000317586 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 134 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01405 0.05320 0.05373 0.05410 0.15986 Eigenvalues --- 0.16000 0.16000 0.16000 0.16099 0.16732 Eigenvalues --- 0.28284 0.34629 0.34636 0.34636 0.34636 Eigenvalues --- 0.34646 0.355691000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.29239152D-06 EMin= 1.40499233D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00271098 RMS(Int)= 0.00000587 Iteration 2 RMS(Cart)= 0.00000577 RMS(Int)= 0.00000129 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000129 Iteration 1 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06487 0.00001 0.00000 -0.00001 -0.00001 2.06487 R2 2.88946 0.00001 0.00000 0.00009 0.00009 2.88955 R3 2.06525 0.00008 0.00000 0.00003 0.00003 2.06528 R4 2.06437 -0.00009 0.00000 -0.00004 -0.00004 2.06433 R5 2.06488 0.00001 0.00000 -0.00001 -0.00001 2.06487 R6 2.06525 0.00008 0.00000 0.00003 0.00003 2.06528 R7 2.06437 -0.00009 0.00000 -0.00004 -0.00004 2.06433 A1 1.94419 0.00004 0.00000 0.00007 0.00007 1.94426 A2 1.86785 0.00036 0.00000 0.00246 0.00246 1.87031 A3 1.88495 -0.00037 0.00000 -0.00248 -0.00248 1.88247 A4 1.93943 0.00024 0.00000 0.00137 0.00137 1.94080 A5 1.94735 -0.00028 0.00000 -0.00136 -0.00136 1.94599 A6 1.87656 0.00001 0.00000 -0.00002 -0.00002 1.87655 A7 1.94419 0.00004 0.00000 0.00007 0.00007 1.94426 A8 1.93943 0.00024 0.00000 0.00137 0.00137 1.94080 A9 1.94735 -0.00028 0.00000 -0.00136 -0.00136 1.94599 A10 1.86785 0.00036 0.00000 0.00246 0.00246 1.87031 A11 1.88494 -0.00037 0.00000 -0.00248 -0.00248 1.88247 A12 1.87656 0.00001 0.00000 -0.00002 -0.00002 1.87655 D1 1.16064 -0.00105 0.00000 0.00000 0.00000 1.16064 D2 -3.04155 -0.00041 0.00000 0.00407 0.00407 -3.03748 D3 -0.94743 -0.00042 0.00000 0.00406 0.00406 -0.94337 D4 -3.04156 -0.00041 0.00000 0.00407 0.00407 -3.03749 D5 -0.96056 0.00022 0.00000 0.00813 0.00813 -0.95243 D6 1.13356 0.00022 0.00000 0.00813 0.00813 1.14169 D7 -0.94743 -0.00042 0.00000 0.00406 0.00406 -0.94337 D8 1.13356 0.00022 0.00000 0.00813 0.00813 1.14169 D9 -3.05550 0.00021 0.00000 0.00812 0.00812 -3.04738 Item Value Threshold Converged? Maximum Force 0.000128 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.006244 0.001800 NO RMS Displacement 0.002712 0.001200 NO Predicted change in Energy=-2.641874D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.048434 -0.555568 0.154052 2 6 0 0.006937 0.001476 1.092449 3 6 0 1.426782 -0.001474 1.660010 4 1 0 2.113760 0.555567 1.018355 5 1 0 -0.697007 -0.464862 1.786295 6 1 0 -0.345191 1.017522 0.900148 7 1 0 1.458476 0.464862 2.647915 8 1 0 1.814438 -1.017522 1.763427 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092682 0.000000 3 C 2.179723 1.529083 0.000000 4 H 2.580063 2.179727 1.092682 0.000000 5 H 1.758719 1.092900 2.177420 3.087299 0.000000 6 H 1.766164 1.092394 2.180741 2.504759 1.762525 7 H 3.087298 2.177422 1.092900 1.758719 2.500576 8 H 2.504752 2.180740 1.092394 1.766164 2.571636 6 7 8 6 H 0.000000 7 H 2.571641 0.000000 8 H 3.090413 1.762524 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7150390 19.9608284 19.9387561 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.2014641880 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000261 -0.000811 0.000653 Rot= 1.000000 0.000068 -0.000000 -0.000169 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8582617061 A.U. after 5 cycles NFock= 5 Conv=0.63D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000209430 0.000851779 -0.000517730 2 6 -0.000211801 -0.001295620 0.000517109 3 6 -0.000202988 0.001295622 0.000520558 4 1 0.000205131 -0.000851793 -0.000519566 5 1 0.000000093 0.000000298 0.000000055 6 1 0.000000266 -0.000000186 -0.000000034 7 1 0.000000009 -0.000000286 -0.000000099 8 1 -0.000000139 0.000000187 -0.000000294 ------------------------------------------------------------------- Cartesian Forces: Max 0.001295622 RMS 0.000502358 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000804733 RMS 0.000237243 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 134 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.64D-06 DEPred=-2.64D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.90D-02 DXNew= 5.0454D-01 5.7094D-02 Trust test= 1.00D+00 RLast= 1.90D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01404 0.05334 0.05373 0.05395 0.15985 Eigenvalues --- 0.16000 0.16000 0.16000 0.16100 0.16732 Eigenvalues --- 0.28284 0.34629 0.34636 0.34636 0.34636 Eigenvalues --- 0.34646 0.355691000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.40422308D-02 Quartic linear search produced a step of 0.00051. Iteration 1 RMS(Cart)= 0.00000406 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06487 -0.00000 -0.00000 -0.00000 -0.00000 2.06487 R2 2.88955 0.00000 0.00000 0.00000 0.00000 2.88955 R3 2.06528 -0.00000 0.00000 -0.00000 -0.00000 2.06528 R4 2.06433 -0.00000 -0.00000 -0.00000 -0.00000 2.06433 R5 2.06487 -0.00000 -0.00000 -0.00000 -0.00000 2.06487 R6 2.06528 -0.00000 0.00000 -0.00000 -0.00000 2.06528 R7 2.06433 -0.00000 -0.00000 -0.00000 -0.00000 2.06433 A1 1.94426 -0.00000 0.00000 -0.00001 -0.00001 1.94425 A2 1.87031 0.00027 0.00000 0.00000 0.00000 1.87031 A3 1.88247 -0.00027 -0.00000 0.00000 0.00000 1.88247 A4 1.94080 0.00014 0.00000 0.00000 0.00000 1.94080 A5 1.94599 -0.00014 -0.00000 0.00000 0.00000 1.94599 A6 1.87655 0.00000 -0.00000 0.00000 0.00000 1.87655 A7 1.94426 -0.00000 0.00000 -0.00001 -0.00001 1.94425 A8 1.94080 0.00014 0.00000 0.00000 0.00000 1.94081 A9 1.94599 -0.00014 -0.00000 0.00000 0.00000 1.94599 A10 1.87031 0.00027 0.00000 0.00000 0.00000 1.87031 A11 1.88247 -0.00027 -0.00000 0.00000 0.00000 1.88247 A12 1.87655 0.00000 -0.00000 0.00000 0.00000 1.87655 D1 1.16064 -0.00080 0.00000 0.00000 0.00000 1.16064 D2 -3.03748 -0.00037 0.00000 -0.00000 0.00000 -3.03748 D3 -0.94337 -0.00036 0.00000 0.00000 0.00000 -0.94336 D4 -3.03749 -0.00037 0.00000 -0.00000 0.00000 -3.03749 D5 -0.95243 0.00007 0.00000 -0.00000 0.00000 -0.95243 D6 1.14169 0.00008 0.00000 0.00000 0.00001 1.14169 D7 -0.94337 -0.00036 0.00000 0.00000 0.00000 -0.94337 D8 1.14169 0.00008 0.00000 0.00000 0.00001 1.14169 D9 -3.04738 0.00008 0.00000 0.00000 0.00001 -3.04737 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000010 0.001800 YES RMS Displacement 0.000004 0.001200 YES Predicted change in Energy=-2.532101D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0927 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5291 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0929 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0924 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0927 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0929 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0924 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.3977 -DE/DX = 0.0 ! ! A2 A(1,2,5) 107.1609 -DE/DX = 0.0003 ! ! A3 A(1,2,6) 107.8574 -DE/DX = -0.0003 ! ! A4 A(3,2,5) 111.1998 -DE/DX = 0.0001 ! ! A5 A(3,2,6) 111.497 -DE/DX = -0.0001 ! ! A6 A(5,2,6) 107.5183 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.3979 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.1999 -DE/DX = 0.0001 ! ! A9 A(2,3,8) 111.4968 -DE/DX = -0.0001 ! ! A10 A(4,3,7) 107.1609 -DE/DX = 0.0003 ! ! A11 A(4,3,8) 107.8573 -DE/DX = -0.0003 ! ! A12 A(7,3,8) 107.5182 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 66.4998 -DE/DX = -0.0008 ! ! D2 D(1,2,3,7) -174.0351 -DE/DX = -0.0004 ! ! D3 D(1,2,3,8) -54.0511 -DE/DX = -0.0004 ! ! D4 D(5,2,3,4) -174.0353 -DE/DX = -0.0004 ! ! D5 D(5,2,3,7) -54.5702 -DE/DX = 0.0001 ! ! D6 D(5,2,3,8) 65.4138 -DE/DX = 0.0001 ! ! D7 D(6,2,3,4) -54.0512 -DE/DX = -0.0004 ! ! D8 D(6,2,3,7) 65.4139 -DE/DX = 0.0001 ! ! D9 D(6,2,3,8) -174.6021 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00073699 RMS(Int)= 0.00126623 Iteration 2 RMS(Cart)= 0.00000142 RMS(Int)= 0.00126623 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126623 Iteration 1 RMS(Cart)= 0.00043423 RMS(Int)= 0.00074571 Iteration 2 RMS(Cart)= 0.00025586 RMS(Int)= 0.00083108 Iteration 3 RMS(Cart)= 0.00015074 RMS(Int)= 0.00094657 Iteration 4 RMS(Cart)= 0.00008881 RMS(Int)= 0.00102988 Iteration 5 RMS(Cart)= 0.00005232 RMS(Int)= 0.00108296 Iteration 6 RMS(Cart)= 0.00003082 RMS(Int)= 0.00111541 Iteration 7 RMS(Cart)= 0.00001815 RMS(Int)= 0.00113490 Iteration 8 RMS(Cart)= 0.00001069 RMS(Int)= 0.00114650 Iteration 9 RMS(Cart)= 0.00000630 RMS(Int)= 0.00115337 Iteration 10 RMS(Cart)= 0.00000371 RMS(Int)= 0.00115744 Iteration 11 RMS(Cart)= 0.00000219 RMS(Int)= 0.00115984 Iteration 12 RMS(Cart)= 0.00000129 RMS(Int)= 0.00116125 Iteration 13 RMS(Cart)= 0.00000076 RMS(Int)= 0.00116208 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.049732 -0.557749 0.155288 2 6 0 0.007241 0.002476 1.091694 3 6 0 1.427083 -0.002474 1.659254 4 1 0 2.113848 0.557748 1.020145 5 1 0 -0.695926 -0.463994 1.786238 6 1 0 -0.345295 1.018442 0.899718 7 1 0 1.457733 0.463994 2.647129 8 1 0 1.814810 -1.018442 1.763187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092682 0.000000 3 C 2.179731 1.529085 0.000000 4 H 2.583291 2.179734 1.092683 0.000000 5 H 1.756802 1.092899 2.176303 3.086372 0.000000 6 H 1.768025 1.092394 2.181854 2.504820 1.762520 7 H 3.086370 2.176305 1.092900 1.756803 2.498108 8 H 2.504814 2.181852 1.092394 1.768024 2.571330 6 7 8 6 H 0.000000 7 H 2.571336 0.000000 8 H 3.092010 1.762519 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7158779 19.9663733 19.9330925 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.2014795230 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000317 0.000931 -0.000794 Rot= 1.000000 -0.000078 -0.000000 0.000195 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8582413394 A.U. after 6 cycles NFock= 6 Conv=0.29D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000253964 0.001132258 -0.000705119 2 6 -0.000298685 -0.001917363 0.000717090 3 6 -0.000277920 0.001917383 0.000725348 4 1 0.000302055 -0.001132285 -0.000686023 5 1 -0.000089416 0.000109154 0.000103346 6 1 0.000122515 -0.000073378 -0.000119765 7 1 -0.000006350 -0.000109140 0.000136425 8 1 -0.000006162 0.000073370 -0.000171302 ------------------------------------------------------------------- Cartesian Forces: Max 0.001917383 RMS 0.000718149 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001113947 RMS 0.000334982 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 135 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01404 0.05317 0.05373 0.05412 0.15986 Eigenvalues --- 0.16000 0.16000 0.16000 0.16100 0.16732 Eigenvalues --- 0.28284 0.34629 0.34636 0.34636 0.34636 Eigenvalues --- 0.34646 0.355691000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.30130014D-06 EMin= 1.40386495D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00271525 RMS(Int)= 0.00000589 Iteration 2 RMS(Cart)= 0.00000579 RMS(Int)= 0.00000129 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000129 Iteration 1 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06487 0.00001 0.00000 -0.00001 -0.00001 2.06486 R2 2.88955 0.00001 0.00000 0.00009 0.00009 2.88964 R3 2.06528 0.00008 0.00000 0.00003 0.00003 2.06531 R4 2.06433 -0.00009 0.00000 -0.00004 -0.00004 2.06428 R5 2.06487 0.00001 0.00000 -0.00001 -0.00001 2.06486 R6 2.06528 0.00008 0.00000 0.00003 0.00003 2.06531 R7 2.06433 -0.00009 0.00000 -0.00004 -0.00004 2.06428 A1 1.94426 0.00004 0.00000 0.00007 0.00007 1.94433 A2 1.86736 0.00038 0.00000 0.00247 0.00246 1.86982 A3 1.88536 -0.00039 0.00000 -0.00248 -0.00248 1.88288 A4 1.93924 0.00025 0.00000 0.00138 0.00138 1.94062 A5 1.94755 -0.00029 0.00000 -0.00136 -0.00136 1.94619 A6 1.87654 0.00001 0.00000 -0.00002 -0.00002 1.87652 A7 1.94427 0.00004 0.00000 0.00007 0.00007 1.94434 A8 1.93924 0.00025 0.00000 0.00138 0.00138 1.94062 A9 1.94755 -0.00029 0.00000 -0.00136 -0.00136 1.94619 A10 1.86736 0.00038 0.00000 0.00247 0.00246 1.86982 A11 1.88536 -0.00039 0.00000 -0.00248 -0.00248 1.88288 A12 1.87654 0.00001 0.00000 -0.00002 -0.00002 1.87652 D1 1.16937 -0.00111 0.00000 0.00000 0.00000 1.16937 D2 -3.03352 -0.00044 0.00000 0.00407 0.00407 -3.02945 D3 -0.93942 -0.00045 0.00000 0.00407 0.00407 -0.93536 D4 -3.03353 -0.00044 0.00000 0.00407 0.00407 -3.02946 D5 -0.95323 0.00023 0.00000 0.00814 0.00814 -0.94509 D6 1.14087 0.00022 0.00000 0.00814 0.00814 1.14901 D7 -0.93943 -0.00045 0.00000 0.00407 0.00407 -0.93536 D8 1.14087 0.00022 0.00000 0.00814 0.00814 1.14901 D9 -3.04822 0.00022 0.00000 0.00813 0.00813 -3.04008 Item Value Threshold Converged? Maximum Force 0.000128 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.006246 0.001800 NO RMS Displacement 0.002716 0.001200 NO Predicted change in Energy=-2.646005D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.049488 -0.559059 0.156140 2 6 0 0.006965 0.001606 1.092311 3 6 0 1.426857 -0.001604 1.659890 4 1 0 2.113084 0.559058 1.020594 5 1 0 -0.697537 -0.461377 1.787856 6 1 0 -0.343811 1.017437 0.896567 7 1 0 1.457783 0.461377 2.649412 8 1 0 1.815907 -1.017437 1.759881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092679 0.000000 3 C 2.179820 1.529134 0.000000 4 H 2.583444 2.179824 1.092679 0.000000 5 H 1.758410 1.092913 2.177342 3.087000 0.000000 6 H 1.766408 1.092371 2.180912 2.502365 1.762501 7 H 3.086999 2.177344 1.092914 1.758411 2.497830 8 H 2.502358 2.180910 1.092371 1.766407 2.574370 6 7 8 6 H 0.000000 7 H 2.574376 0.000000 8 H 3.090373 1.762500 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7176109 19.9604197 19.9366315 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.2008577680 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000263 -0.000810 0.000658 Rot= 1.000000 0.000068 -0.000000 -0.000169 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8582439872 A.U. after 5 cycles NFock= 5 Conv=0.63D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000226630 0.000912480 -0.000559891 2 6 -0.000229175 -0.001388027 0.000559227 3 6 -0.000219435 0.001388029 0.000563048 4 1 0.000221736 -0.000912507 -0.000561972 5 1 0.000000109 0.000000296 0.000000068 6 1 0.000000300 -0.000000178 -0.000000057 7 1 -0.000000011 -0.000000271 -0.000000104 8 1 -0.000000154 0.000000178 -0.000000319 ------------------------------------------------------------------- Cartesian Forces: Max 0.001388029 RMS 0.000539243 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000864582 RMS 0.000254882 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 135 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.65D-06 DEPred=-2.65D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.91D-02 DXNew= 5.0454D-01 5.7165D-02 Trust test= 1.00D+00 RLast= 1.91D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01403 0.05331 0.05372 0.05397 0.15984 Eigenvalues --- 0.16000 0.16000 0.16000 0.16101 0.16732 Eigenvalues --- 0.28284 0.34629 0.34636 0.34636 0.34636 Eigenvalues --- 0.34646 0.355681000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.40300629D-02 Quartic linear search produced a step of 0.00052. Iteration 1 RMS(Cart)= 0.00000431 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06486 -0.00000 -0.00000 -0.00000 -0.00000 2.06486 R2 2.88964 0.00000 0.00000 0.00000 0.00000 2.88965 R3 2.06531 -0.00000 0.00000 -0.00000 -0.00000 2.06531 R4 2.06428 -0.00000 -0.00000 -0.00000 -0.00000 2.06428 R5 2.06486 -0.00000 -0.00000 -0.00000 -0.00000 2.06486 R6 2.06531 -0.00000 0.00000 -0.00000 -0.00000 2.06531 R7 2.06428 -0.00000 -0.00000 -0.00000 -0.00000 2.06428 A1 1.94433 -0.00000 0.00000 -0.00001 -0.00001 1.94432 A2 1.86982 0.00029 0.00000 0.00000 0.00000 1.86983 A3 1.88288 -0.00029 -0.00000 0.00000 0.00000 1.88288 A4 1.94062 0.00016 0.00000 0.00000 0.00000 1.94062 A5 1.94619 -0.00015 -0.00000 0.00000 0.00000 1.94619 A6 1.87652 0.00000 -0.00000 0.00000 0.00000 1.87653 A7 1.94434 -0.00000 0.00000 -0.00001 -0.00001 1.94433 A8 1.94062 0.00016 0.00000 0.00000 0.00000 1.94062 A9 1.94619 -0.00015 -0.00000 0.00000 0.00000 1.94619 A10 1.86982 0.00029 0.00000 0.00000 0.00000 1.86983 A11 1.88288 -0.00029 -0.00000 0.00000 0.00000 1.88288 A12 1.87652 0.00000 -0.00000 0.00000 0.00000 1.87652 D1 1.16937 -0.00086 0.00000 0.00000 0.00000 1.16937 D2 -3.02945 -0.00039 0.00000 -0.00000 0.00000 -3.02945 D3 -0.93536 -0.00039 0.00000 0.00000 0.00001 -0.93535 D4 -3.02946 -0.00039 0.00000 -0.00000 0.00000 -3.02945 D5 -0.94509 0.00008 0.00000 -0.00000 0.00000 -0.94509 D6 1.14901 0.00008 0.00000 0.00000 0.00001 1.14901 D7 -0.93536 -0.00039 0.00000 0.00000 0.00001 -0.93535 D8 1.14901 0.00008 0.00000 0.00000 0.00001 1.14901 D9 -3.04008 0.00008 0.00000 0.00001 0.00001 -3.04008 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000011 0.001800 YES RMS Displacement 0.000004 0.001200 YES Predicted change in Energy=-2.720557D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0927 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5291 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0929 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0924 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0927 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0929 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0924 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.402 -DE/DX = 0.0 ! ! A2 A(1,2,5) 107.1329 -DE/DX = 0.0003 ! ! A3 A(1,2,6) 107.8811 -DE/DX = -0.0003 ! ! A4 A(3,2,5) 111.1891 -DE/DX = 0.0002 ! ! A5 A(3,2,6) 111.5084 -DE/DX = -0.0002 ! ! A6 A(5,2,6) 107.5169 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.4023 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.1892 -DE/DX = 0.0002 ! ! A9 A(2,3,8) 111.5083 -DE/DX = -0.0002 ! ! A10 A(4,3,7) 107.1329 -DE/DX = 0.0003 ! ! A11 A(4,3,8) 107.8809 -DE/DX = -0.0003 ! ! A12 A(7,3,8) 107.5168 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 66.9998 -DE/DX = -0.0009 ! ! D2 D(1,2,3,7) -173.5747 -DE/DX = -0.0004 ! ! D3 D(1,2,3,8) -53.5921 -DE/DX = -0.0004 ! ! D4 D(5,2,3,4) -173.575 -DE/DX = -0.0004 ! ! D5 D(5,2,3,7) -54.1495 -DE/DX = 0.0001 ! ! D6 D(5,2,3,8) 65.8331 -DE/DX = 0.0001 ! ! D7 D(6,2,3,4) -53.5922 -DE/DX = -0.0004 ! ! D8 D(6,2,3,7) 65.8333 -DE/DX = 0.0001 ! ! D9 D(6,2,3,8) -174.184 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00073773 RMS(Int)= 0.00126621 Iteration 2 RMS(Cart)= 0.00000141 RMS(Int)= 0.00126621 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126621 Iteration 1 RMS(Cart)= 0.00043465 RMS(Int)= 0.00074568 Iteration 2 RMS(Cart)= 0.00025610 RMS(Int)= 0.00083104 Iteration 3 RMS(Cart)= 0.00015088 RMS(Int)= 0.00094653 Iteration 4 RMS(Cart)= 0.00008889 RMS(Int)= 0.00102983 Iteration 5 RMS(Cart)= 0.00005236 RMS(Int)= 0.00108291 Iteration 6 RMS(Cart)= 0.00003084 RMS(Int)= 0.00111535 Iteration 7 RMS(Cart)= 0.00001817 RMS(Int)= 0.00113484 Iteration 8 RMS(Cart)= 0.00001070 RMS(Int)= 0.00114643 Iteration 9 RMS(Cart)= 0.00000630 RMS(Int)= 0.00115331 Iteration 10 RMS(Cart)= 0.00000371 RMS(Int)= 0.00115737 Iteration 11 RMS(Cart)= 0.00000219 RMS(Int)= 0.00115977 Iteration 12 RMS(Cart)= 0.00000129 RMS(Int)= 0.00116118 Iteration 13 RMS(Cart)= 0.00000076 RMS(Int)= 0.00116201 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.050793 -0.561233 0.157385 2 6 0 0.007271 0.002603 1.091550 3 6 0 1.427160 -0.002601 1.659129 4 1 0 2.113171 0.561232 1.022395 5 1 0 -0.696449 -0.460512 1.787799 6 1 0 -0.343917 1.018355 0.896133 7 1 0 1.457035 0.460512 2.648621 8 1 0 1.816283 -1.018354 1.759640 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092679 0.000000 3 C 2.179828 1.529136 0.000000 4 H 2.586680 2.179832 1.092680 0.000000 5 H 1.756493 1.092913 2.176225 3.086061 0.000000 6 H 1.768267 1.092370 2.182024 2.502436 1.762496 7 H 3.086060 2.176227 1.092913 1.756493 2.495355 8 H 2.502429 2.182022 1.092371 1.768266 2.574064 6 7 8 6 H 0.000000 7 H 2.574069 0.000000 8 H 3.091972 1.762495 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7184904 19.9659851 19.9309491 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.2008763114 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000319 0.000929 -0.000799 Rot= 1.000000 -0.000078 -0.000000 0.000194 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8582223508 A.U. after 6 cycles NFock= 6 Conv=0.29D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000271553 0.001192032 -0.000748610 2 6 -0.000317097 -0.002008321 0.000760434 3 6 -0.000294459 0.002008342 0.000769439 4 1 0.000319294 -0.001192072 -0.000729657 5 1 -0.000089287 0.000109770 0.000103002 6 1 0.000122288 -0.000073925 -0.000119645 7 1 -0.000006207 -0.000109743 0.000136082 8 1 -0.000006086 0.000073917 -0.000171045 ------------------------------------------------------------------- Cartesian Forces: Max 0.002008342 RMS 0.000754584 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001173787 RMS 0.000352291 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 136 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01403 0.05314 0.05373 0.05414 0.15986 Eigenvalues --- 0.16000 0.16000 0.16000 0.16101 0.16732 Eigenvalues --- 0.28284 0.34629 0.34636 0.34636 0.34636 Eigenvalues --- 0.34646 0.355681000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.31079668D-06 EMin= 1.40264669D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00271978 RMS(Int)= 0.00000591 Iteration 2 RMS(Cart)= 0.00000581 RMS(Int)= 0.00000130 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000130 Iteration 1 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06486 0.00001 0.00000 -0.00001 -0.00001 2.06486 R2 2.88965 0.00001 0.00000 0.00010 0.00010 2.88975 R3 2.06531 0.00008 0.00000 0.00003 0.00003 2.06533 R4 2.06428 -0.00009 0.00000 -0.00004 -0.00004 2.06424 R5 2.06487 0.00001 0.00000 -0.00001 -0.00001 2.06486 R6 2.06531 0.00008 0.00000 0.00003 0.00003 2.06533 R7 2.06428 -0.00009 0.00000 -0.00004 -0.00004 2.06424 A1 1.94434 0.00004 0.00000 0.00007 0.00007 1.94441 A2 1.86687 0.00040 0.00000 0.00247 0.00246 1.86934 A3 1.88577 -0.00041 0.00000 -0.00249 -0.00249 1.88329 A4 1.93905 0.00026 0.00000 0.00138 0.00138 1.94043 A5 1.94775 -0.00030 0.00000 -0.00136 -0.00136 1.94639 A6 1.87652 0.00001 0.00000 -0.00002 -0.00002 1.87650 A7 1.94434 0.00004 0.00000 0.00007 0.00007 1.94441 A8 1.93906 0.00026 0.00000 0.00138 0.00138 1.94043 A9 1.94775 -0.00030 0.00000 -0.00136 -0.00136 1.94639 A10 1.86687 0.00040 0.00000 0.00247 0.00246 1.86934 A11 1.88577 -0.00041 0.00000 -0.00249 -0.00249 1.88328 A12 1.87651 0.00001 0.00000 -0.00002 -0.00002 1.87649 D1 1.17809 -0.00117 0.00000 0.00000 0.00000 1.17809 D2 -3.02549 -0.00047 0.00000 0.00408 0.00408 -3.02141 D3 -0.93141 -0.00048 0.00000 0.00407 0.00407 -0.92734 D4 -3.02549 -0.00047 0.00000 0.00408 0.00408 -3.02142 D5 -0.94589 0.00024 0.00000 0.00815 0.00815 -0.93773 D6 1.14819 0.00023 0.00000 0.00815 0.00815 1.15634 D7 -0.93142 -0.00048 0.00000 0.00407 0.00407 -0.92734 D8 1.14819 0.00023 0.00000 0.00815 0.00815 1.15634 D9 -3.04092 0.00022 0.00000 0.00814 0.00814 -3.03278 Item Value Threshold Converged? Maximum Force 0.000128 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.006249 0.001800 NO RMS Displacement 0.002720 0.001200 NO Predicted change in Energy=-2.650432D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.050551 -0.562540 0.158242 2 6 0 0.006992 0.001734 1.092171 3 6 0 1.426935 -0.001732 1.659771 4 1 0 2.112406 0.562539 1.022850 5 1 0 -0.698065 -0.457881 1.789406 6 1 0 -0.342434 1.017336 0.892980 7 1 0 1.457098 0.457881 2.650899 8 1 0 1.817382 -1.017335 1.756334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092676 0.000000 3 C 2.179922 1.529189 0.000000 4 H 2.586838 2.179926 1.092676 0.000000 5 H 1.758102 1.092926 2.177269 3.086683 0.000000 6 H 1.766648 1.092347 2.181086 2.499989 1.762475 7 H 3.086682 2.177272 1.092927 1.758103 2.495099 8 H 2.499981 2.181084 1.092347 1.766647 2.577122 6 7 8 6 H 0.000000 7 H 2.577128 0.000000 8 H 3.090319 1.762474 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7203663 19.9599175 19.9344175 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.2002074361 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000265 -0.000809 0.000663 Rot= 1.000000 0.000068 -0.000000 -0.000169 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8582250033 A.U. after 5 cycles NFock= 5 Conv=0.63D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000243926 0.000972320 -0.000602250 2 6 -0.000246653 -0.001479132 0.000601539 3 6 -0.000235940 0.001479134 0.000605750 4 1 0.000238408 -0.000972359 -0.000604587 5 1 0.000000124 0.000000294 0.000000082 6 1 0.000000334 -0.000000170 -0.000000080 7 1 -0.000000030 -0.000000257 -0.000000109 8 1 -0.000000170 0.000000170 -0.000000346 ------------------------------------------------------------------- Cartesian Forces: Max 0.001479134 RMS 0.000575775 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000923977 RMS 0.000272386 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 136 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.65D-06 DEPred=-2.65D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.91D-02 DXNew= 5.0454D-01 5.7242D-02 Trust test= 1.00D+00 RLast= 1.91D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01402 0.05329 0.05372 0.05399 0.15984 Eigenvalues --- 0.16000 0.16000 0.16000 0.16102 0.16732 Eigenvalues --- 0.28284 0.34629 0.34636 0.34636 0.34636 Eigenvalues --- 0.34646 0.355681000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.40169948D-02 Quartic linear search produced a step of 0.00053. Iteration 1 RMS(Cart)= 0.00000457 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06486 -0.00000 -0.00000 -0.00000 -0.00000 2.06486 R2 2.88975 0.00000 0.00000 0.00000 0.00000 2.88975 R3 2.06533 -0.00000 0.00000 -0.00000 -0.00000 2.06533 R4 2.06424 -0.00000 -0.00000 -0.00000 -0.00000 2.06424 R5 2.06486 -0.00000 -0.00000 -0.00000 -0.00000 2.06486 R6 2.06533 -0.00000 0.00000 -0.00000 -0.00000 2.06533 R7 2.06424 -0.00000 -0.00000 -0.00000 -0.00000 2.06424 A1 1.94441 -0.00000 0.00000 -0.00001 -0.00001 1.94440 A2 1.86934 0.00031 0.00000 0.00000 0.00000 1.86934 A3 1.88329 -0.00031 -0.00000 0.00000 0.00000 1.88329 A4 1.94043 0.00017 0.00000 0.00000 0.00000 1.94043 A5 1.94639 -0.00017 -0.00000 0.00000 0.00000 1.94639 A6 1.87650 0.00000 -0.00000 0.00000 0.00000 1.87650 A7 1.94441 -0.00000 0.00000 -0.00001 -0.00001 1.94441 A8 1.94043 0.00017 0.00000 0.00000 0.00000 1.94044 A9 1.94639 -0.00017 -0.00000 0.00000 0.00000 1.94639 A10 1.86934 0.00031 0.00000 0.00000 0.00000 1.86934 A11 1.88328 -0.00031 -0.00000 0.00000 0.00000 1.88328 A12 1.87649 0.00000 -0.00000 0.00000 0.00000 1.87650 D1 1.17809 -0.00092 0.00000 0.00000 0.00000 1.17810 D2 -3.02141 -0.00042 0.00000 -0.00000 0.00000 -3.02141 D3 -0.92734 -0.00042 0.00000 0.00000 0.00001 -0.92734 D4 -3.02142 -0.00042 0.00000 -0.00000 0.00000 -3.02141 D5 -0.93773 0.00009 0.00000 -0.00000 0.00000 -0.93773 D6 1.15634 0.00009 0.00000 0.00000 0.00001 1.15634 D7 -0.92734 -0.00042 0.00000 0.00000 0.00001 -0.92734 D8 1.15634 0.00009 0.00000 0.00000 0.00001 1.15634 D9 -3.03278 0.00009 0.00000 0.00001 0.00001 -3.03277 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000012 0.001800 YES RMS Displacement 0.000005 0.001200 YES Predicted change in Energy=-2.907433D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0927 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5292 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0929 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0923 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0927 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0929 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0923 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.4064 -DE/DX = 0.0 ! ! A2 A(1,2,5) 107.105 -DE/DX = 0.0003 ! ! A3 A(1,2,6) 107.9043 -DE/DX = -0.0003 ! ! A4 A(3,2,5) 111.1786 -DE/DX = 0.0002 ! ! A5 A(3,2,6) 111.5199 -DE/DX = -0.0002 ! ! A6 A(5,2,6) 107.5153 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.4067 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.1787 -DE/DX = 0.0002 ! ! A9 A(2,3,8) 111.5198 -DE/DX = -0.0002 ! ! A10 A(4,3,7) 107.105 -DE/DX = 0.0003 ! ! A11 A(4,3,8) 107.9042 -DE/DX = -0.0003 ! ! A12 A(7,3,8) 107.5152 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 67.4998 -DE/DX = -0.0009 ! ! D2 D(1,2,3,7) -173.114 -DE/DX = -0.0004 ! ! D3 D(1,2,3,8) -53.1327 -DE/DX = -0.0004 ! ! D4 D(5,2,3,4) -173.1143 -DE/DX = -0.0004 ! ! D5 D(5,2,3,7) -53.7282 -DE/DX = 0.0001 ! ! D6 D(5,2,3,8) 66.2531 -DE/DX = 0.0001 ! ! D7 D(6,2,3,4) -53.1328 -DE/DX = -0.0004 ! ! D8 D(6,2,3,7) 66.2533 -DE/DX = 0.0001 ! ! D9 D(6,2,3,8) -173.7654 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00073847 RMS(Int)= 0.00126619 Iteration 2 RMS(Cart)= 0.00000141 RMS(Int)= 0.00126619 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126619 Iteration 1 RMS(Cart)= 0.00043508 RMS(Int)= 0.00074565 Iteration 2 RMS(Cart)= 0.00025635 RMS(Int)= 0.00083101 Iteration 3 RMS(Cart)= 0.00015102 RMS(Int)= 0.00094648 Iteration 4 RMS(Cart)= 0.00008896 RMS(Int)= 0.00102978 Iteration 5 RMS(Cart)= 0.00005241 RMS(Int)= 0.00108285 Iteration 6 RMS(Cart)= 0.00003087 RMS(Int)= 0.00111529 Iteration 7 RMS(Cart)= 0.00001818 RMS(Int)= 0.00113477 Iteration 8 RMS(Cart)= 0.00001071 RMS(Int)= 0.00114637 Iteration 9 RMS(Cart)= 0.00000631 RMS(Int)= 0.00115324 Iteration 10 RMS(Cart)= 0.00000372 RMS(Int)= 0.00115730 Iteration 11 RMS(Cart)= 0.00000219 RMS(Int)= 0.00115969 Iteration 12 RMS(Cart)= 0.00000129 RMS(Int)= 0.00116111 Iteration 13 RMS(Cart)= 0.00000076 RMS(Int)= 0.00116194 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.051863 -0.564708 0.159496 2 6 0 0.007299 0.002729 1.091406 3 6 0 1.427239 -0.002726 1.659005 4 1 0 2.112492 0.564707 1.024662 5 1 0 -0.696971 -0.457019 1.789348 6 1 0 -0.342543 1.018250 0.892542 7 1 0 1.456345 0.457019 2.650103 8 1 0 1.817762 -1.018250 1.756091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092676 0.000000 3 C 2.179930 1.529192 0.000000 4 H 2.590082 2.179933 1.092677 0.000000 5 H 1.756183 1.092926 2.176152 3.085733 0.000000 6 H 1.768505 1.092347 2.182198 2.500071 1.762470 7 H 3.085732 2.176155 1.092926 1.756184 2.492616 8 H 2.500063 2.182196 1.092347 1.768504 2.576814 6 7 8 6 H 0.000000 7 H 2.576819 0.000000 8 H 3.091920 1.762469 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7212861 19.9655029 19.9287168 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.2002291798 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000322 0.000926 -0.000804 Rot= 1.000000 -0.000077 -0.000000 0.000193 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8582021070 A.U. after 6 cycles NFock= 6 Conv=0.29D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000289239 0.001250934 -0.000792290 2 6 -0.000335607 -0.002097957 0.000803973 3 6 -0.000311060 0.002097979 0.000813740 4 1 0.000336593 -0.001250986 -0.000773495 5 1 -0.000089157 0.000110388 0.000102654 6 1 0.000122059 -0.000074472 -0.000119528 7 1 -0.000006060 -0.000110350 0.000135736 8 1 -0.000006006 0.000074463 -0.000170790 ------------------------------------------------------------------- Cartesian Forces: Max 0.002097979 RMS 0.000790686 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001233169 RMS 0.000369496 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 137 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01401 0.05312 0.05373 0.05416 0.15986 Eigenvalues --- 0.16000 0.16000 0.16000 0.16102 0.16732 Eigenvalues --- 0.28284 0.34629 0.34636 0.34636 0.34636 Eigenvalues --- 0.34646 0.355681000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.32088151D-06 EMin= 1.40133853D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00272456 RMS(Int)= 0.00000593 Iteration 2 RMS(Cart)= 0.00000583 RMS(Int)= 0.00000130 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000130 Iteration 1 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06486 0.00001 0.00000 -0.00001 -0.00001 2.06485 R2 2.88975 0.00001 0.00000 0.00011 0.00011 2.88986 R3 2.06533 0.00008 0.00000 0.00002 0.00002 2.06536 R4 2.06424 -0.00009 0.00000 -0.00004 -0.00004 2.06419 R5 2.06486 0.00001 0.00000 -0.00001 -0.00001 2.06485 R6 2.06533 0.00008 0.00000 0.00002 0.00002 2.06536 R7 2.06424 -0.00009 0.00000 -0.00004 -0.00004 2.06419 A1 1.94442 0.00004 0.00000 0.00007 0.00007 1.94449 A2 1.86638 0.00042 0.00000 0.00247 0.00247 1.86885 A3 1.88618 -0.00043 0.00000 -0.00249 -0.00249 1.88369 A4 1.93887 0.00027 0.00000 0.00138 0.00138 1.94025 A5 1.94795 -0.00031 0.00000 -0.00136 -0.00136 1.94659 A6 1.87649 0.00001 0.00000 -0.00002 -0.00002 1.87647 A7 1.94442 0.00004 0.00000 0.00007 0.00007 1.94449 A8 1.93887 0.00027 0.00000 0.00138 0.00138 1.94026 A9 1.94795 -0.00031 0.00000 -0.00136 -0.00136 1.94659 A10 1.86638 0.00042 0.00000 0.00247 0.00247 1.86885 A11 1.88617 -0.00043 0.00000 -0.00249 -0.00249 1.88368 A12 1.87649 0.00001 0.00000 -0.00002 -0.00002 1.87646 D1 1.18682 -0.00123 0.00000 0.00000 0.00000 1.18682 D2 -3.01745 -0.00050 0.00000 0.00408 0.00408 -3.01336 D3 -0.92340 -0.00050 0.00000 0.00408 0.00408 -0.91932 D4 -3.01745 -0.00050 0.00000 0.00408 0.00408 -3.01337 D5 -0.93853 0.00024 0.00000 0.00816 0.00817 -0.93037 D6 1.15552 0.00023 0.00000 0.00816 0.00816 1.16368 D7 -0.92340 -0.00050 0.00000 0.00408 0.00408 -0.91932 D8 1.15552 0.00023 0.00000 0.00816 0.00816 1.16368 D9 -3.03361 0.00023 0.00000 0.00816 0.00816 -3.02546 Item Value Threshold Converged? Maximum Force 0.000128 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.006251 0.001800 NO RMS Displacement 0.002725 0.001200 NO Predicted change in Energy=-2.655156D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.051624 -0.566013 0.160358 2 6 0 0.007017 0.001861 1.092030 3 6 0 1.427014 -0.001859 1.659652 4 1 0 2.111724 0.566012 1.025122 5 1 0 -0.698593 -0.454375 1.790944 6 1 0 -0.341060 1.017217 0.889386 7 1 0 1.456420 0.454375 2.652376 8 1 0 1.818863 -1.017216 1.752783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092672 0.000000 3 C 2.180028 1.529248 0.000000 4 H 2.590246 2.180032 1.092673 0.000000 5 H 1.757794 1.092939 2.177203 3.086350 0.000000 6 H 1.766883 1.092323 2.181263 2.497631 1.762447 7 H 3.086348 2.177205 1.092939 1.757795 2.492384 8 H 2.497623 2.181261 1.092323 1.766881 2.579889 6 7 8 6 H 0.000000 7 H 2.579896 0.000000 8 H 3.090249 1.762446 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7233042 19.9593216 19.9321152 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1995134101 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000267 -0.000808 0.000668 Rot= 1.000000 0.000067 -0.000000 -0.000169 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8582047643 A.U. after 5 cycles NFock= 5 Conv=0.63D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000261306 0.001031267 -0.000644778 2 6 -0.000264222 -0.001568887 0.000644017 3 6 -0.000252494 0.001568889 0.000648635 4 1 0.000255136 -0.001031315 -0.000647382 5 1 0.000000140 0.000000292 0.000000096 6 1 0.000000369 -0.000000162 -0.000000102 7 1 -0.000000050 -0.000000244 -0.000000113 8 1 -0.000000185 0.000000161 -0.000000373 ------------------------------------------------------------------- Cartesian Forces: Max 0.001568889 RMS 0.000611937 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000982886 RMS 0.000289746 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 137 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.66D-06 DEPred=-2.66D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.91D-02 DXNew= 5.0454D-01 5.7324D-02 Trust test= 1.00D+00 RLast= 1.91D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01400 0.05326 0.05372 0.05401 0.15984 Eigenvalues --- 0.16000 0.16000 0.16000 0.16103 0.16732 Eigenvalues --- 0.28283 0.34628 0.34636 0.34636 0.34636 Eigenvalues --- 0.34646 0.355681000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.40030359D-02 Quartic linear search produced a step of 0.00054. Iteration 1 RMS(Cart)= 0.00000483 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06485 -0.00000 -0.00000 -0.00000 -0.00000 2.06485 R2 2.88986 0.00000 0.00000 0.00000 0.00000 2.88986 R3 2.06536 -0.00000 0.00000 -0.00000 -0.00000 2.06536 R4 2.06419 -0.00000 -0.00000 -0.00000 -0.00000 2.06419 R5 2.06485 -0.00000 -0.00000 -0.00000 -0.00000 2.06485 R6 2.06536 -0.00000 0.00000 -0.00000 -0.00000 2.06536 R7 2.06419 -0.00000 -0.00000 -0.00000 -0.00000 2.06419 A1 1.94449 -0.00000 0.00000 -0.00001 -0.00001 1.94448 A2 1.86885 0.00033 0.00000 0.00000 0.00000 1.86885 A3 1.88369 -0.00033 -0.00000 0.00000 0.00000 1.88369 A4 1.94025 0.00018 0.00000 0.00000 0.00000 1.94025 A5 1.94659 -0.00018 -0.00000 0.00000 -0.00000 1.94659 A6 1.87647 0.00000 -0.00000 0.00000 0.00000 1.87647 A7 1.94449 -0.00000 0.00000 -0.00001 -0.00001 1.94448 A8 1.94026 0.00018 0.00000 0.00000 0.00000 1.94026 A9 1.94659 -0.00018 -0.00000 0.00000 -0.00000 1.94659 A10 1.86885 0.00033 0.00000 0.00000 0.00000 1.86885 A11 1.88368 -0.00033 -0.00000 0.00000 0.00000 1.88368 A12 1.87646 0.00000 -0.00000 0.00000 0.00000 1.87647 D1 1.18682 -0.00098 0.00000 0.00000 0.00000 1.18682 D2 -3.01336 -0.00045 0.00000 -0.00000 0.00000 -3.01336 D3 -0.91932 -0.00044 0.00000 0.00000 0.00001 -0.91931 D4 -3.01337 -0.00045 0.00000 -0.00000 0.00000 -3.01337 D5 -0.93037 0.00009 0.00000 -0.00000 0.00000 -0.93037 D6 1.16368 0.00009 0.00000 0.00000 0.00001 1.16368 D7 -0.91932 -0.00044 0.00000 0.00000 0.00001 -0.91931 D8 1.16368 0.00009 0.00000 0.00000 0.00001 1.16369 D9 -3.02546 0.00010 0.00000 0.00001 0.00001 -3.02545 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000013 0.001800 YES RMS Displacement 0.000005 0.001200 YES Predicted change in Energy=-3.092607D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0927 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5292 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0929 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0923 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0927 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0929 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0923 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.4109 -DE/DX = 0.0 ! ! A2 A(1,2,5) 107.0772 -DE/DX = 0.0003 ! ! A3 A(1,2,6) 107.9272 -DE/DX = -0.0003 ! ! A4 A(3,2,5) 111.1683 -DE/DX = 0.0002 ! ! A5 A(3,2,6) 111.5315 -DE/DX = -0.0002 ! ! A6 A(5,2,6) 107.5137 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.4112 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.1685 -DE/DX = 0.0002 ! ! A9 A(2,3,8) 111.5313 -DE/DX = -0.0002 ! ! A10 A(4,3,7) 107.0772 -DE/DX = 0.0003 ! ! A11 A(4,3,8) 107.9271 -DE/DX = -0.0003 ! ! A12 A(7,3,8) 107.5135 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 67.9998 -DE/DX = -0.001 ! ! D2 D(1,2,3,7) -172.653 -DE/DX = -0.0004 ! ! D3 D(1,2,3,8) -52.6731 -DE/DX = -0.0004 ! ! D4 D(5,2,3,4) -172.6533 -DE/DX = -0.0004 ! ! D5 D(5,2,3,7) -53.3062 -DE/DX = 0.0001 ! ! D6 D(5,2,3,8) 66.6738 -DE/DX = 0.0001 ! ! D7 D(6,2,3,4) -52.6732 -DE/DX = -0.0004 ! ! D8 D(6,2,3,7) 66.674 -DE/DX = 0.0001 ! ! D9 D(6,2,3,8) -173.346 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00073921 RMS(Int)= 0.00126617 Iteration 2 RMS(Cart)= 0.00000141 RMS(Int)= 0.00126617 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126617 Iteration 1 RMS(Cart)= 0.00043550 RMS(Int)= 0.00074561 Iteration 2 RMS(Cart)= 0.00025659 RMS(Int)= 0.00083097 Iteration 3 RMS(Cart)= 0.00015116 RMS(Int)= 0.00094644 Iteration 4 RMS(Cart)= 0.00008904 RMS(Int)= 0.00102972 Iteration 5 RMS(Cart)= 0.00005245 RMS(Int)= 0.00108279 Iteration 6 RMS(Cart)= 0.00003090 RMS(Int)= 0.00111523 Iteration 7 RMS(Cart)= 0.00001820 RMS(Int)= 0.00113470 Iteration 8 RMS(Cart)= 0.00001072 RMS(Int)= 0.00114629 Iteration 9 RMS(Cart)= 0.00000631 RMS(Int)= 0.00115316 Iteration 10 RMS(Cart)= 0.00000372 RMS(Int)= 0.00115722 Iteration 11 RMS(Cart)= 0.00000219 RMS(Int)= 0.00115962 Iteration 12 RMS(Cart)= 0.00000129 RMS(Int)= 0.00116103 Iteration 13 RMS(Cart)= 0.00000076 RMS(Int)= 0.00116186 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.052943 -0.568174 0.161621 2 6 0 0.007326 0.002852 1.091260 3 6 0 1.427320 -0.002850 1.658880 4 1 0 2.111810 0.568173 1.026946 5 1 0 -0.697491 -0.453516 1.790885 6 1 0 -0.341171 1.018129 0.888945 7 1 0 1.455663 0.453516 2.651575 8 1 0 1.819248 -1.018129 1.752539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092673 0.000000 3 C 2.180036 1.529250 0.000000 4 H 2.593497 2.180040 1.092673 0.000000 5 H 1.755874 1.092939 2.176085 3.085389 0.000000 6 H 1.768738 1.092323 2.182375 2.497723 1.762442 7 H 3.085387 2.176088 1.092939 1.755874 2.489893 8 H 2.497715 2.182373 1.092323 1.768737 2.579580 6 7 8 6 H 0.000000 7 H 2.579586 0.000000 8 H 3.091853 1.762441 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7242638 19.9649265 19.9263968 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1995383502 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000324 0.000923 -0.000809 Rot= 1.000000 -0.000077 -0.000000 0.000193 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8581806186 A.U. after 6 cycles NFock= 6 Conv=0.29D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000307008 0.001308931 -0.000836129 2 6 -0.000354203 -0.002186220 0.000847680 3 6 -0.000327715 0.002186242 0.000858221 4 1 0.000353941 -0.001308993 -0.000817507 5 1 -0.000089025 0.000111008 0.000102301 6 1 0.000121829 -0.000075017 -0.000119413 7 1 -0.000005912 -0.000110960 0.000135385 8 1 -0.000005923 0.000075008 -0.000170538 ------------------------------------------------------------------- Cartesian Forces: Max 0.002186242 RMS 0.000826432 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001292061 RMS 0.000386584 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 138 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01400 0.05309 0.05373 0.05417 0.15985 Eigenvalues --- 0.16000 0.16000 0.16000 0.16103 0.16732 Eigenvalues --- 0.28283 0.34628 0.34636 0.34636 0.34636 Eigenvalues --- 0.34646 0.355681000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.33155567D-06 EMin= 1.39994140D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00272961 RMS(Int)= 0.00000595 Iteration 2 RMS(Cart)= 0.00000585 RMS(Int)= 0.00000130 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000130 Iteration 1 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06485 0.00001 0.00000 -0.00001 -0.00001 2.06484 R2 2.88986 0.00001 0.00000 0.00011 0.00011 2.88998 R3 2.06536 0.00008 0.00000 0.00002 0.00002 2.06538 R4 2.06419 -0.00009 0.00000 -0.00004 -0.00004 2.06415 R5 2.06485 0.00001 0.00000 -0.00001 -0.00001 2.06485 R6 2.06536 0.00008 0.00000 0.00002 0.00002 2.06538 R7 2.06419 -0.00009 0.00000 -0.00004 -0.00004 2.06415 A1 1.94450 0.00004 0.00000 0.00008 0.00007 1.94457 A2 1.86590 0.00044 0.00000 0.00247 0.00247 1.86837 A3 1.88658 -0.00045 0.00000 -0.00250 -0.00250 1.88408 A4 1.93869 0.00028 0.00000 0.00139 0.00139 1.94008 A5 1.94815 -0.00032 0.00000 -0.00136 -0.00136 1.94679 A6 1.87646 0.00001 0.00000 -0.00003 -0.00002 1.87644 A7 1.94450 0.00004 0.00000 0.00008 0.00007 1.94457 A8 1.93869 0.00028 0.00000 0.00139 0.00139 1.94008 A9 1.94815 -0.00032 0.00000 -0.00136 -0.00136 1.94679 A10 1.86590 0.00044 0.00000 0.00247 0.00247 1.86837 A11 1.88657 -0.00045 0.00000 -0.00250 -0.00250 1.88408 A12 1.87646 0.00001 0.00000 -0.00003 -0.00002 1.87643 D1 1.19555 -0.00129 0.00000 0.00000 0.00000 1.19555 D2 -3.00940 -0.00052 0.00000 0.00409 0.00409 -3.00531 D3 -0.91537 -0.00053 0.00000 0.00409 0.00409 -0.91129 D4 -3.00941 -0.00052 0.00000 0.00409 0.00409 -3.00532 D5 -0.93117 0.00025 0.00000 0.00818 0.00818 -0.92299 D6 1.16286 0.00024 0.00000 0.00817 0.00817 1.17103 D7 -0.91538 -0.00053 0.00000 0.00409 0.00409 -0.91129 D8 1.16286 0.00024 0.00000 0.00817 0.00817 1.17103 D9 -3.02630 0.00023 0.00000 0.00817 0.00817 -3.01813 Item Value Threshold Converged? Maximum Force 0.000128 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.006255 0.001800 NO RMS Displacement 0.002730 0.001200 NO Predicted change in Energy=-2.660178D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.052706 -0.569477 0.162488 2 6 0 0.007040 0.001986 1.091888 3 6 0 1.427094 -0.001984 1.659533 4 1 0 2.111040 0.569476 1.027411 5 1 0 -0.699119 -0.450859 1.792470 6 1 0 -0.339689 1.017082 0.885787 7 1 0 1.455750 0.450859 2.653845 8 1 0 1.820351 -1.017081 1.749230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092668 0.000000 3 C 2.180138 1.529311 0.000000 4 H 2.593666 2.180142 1.092669 0.000000 5 H 1.757487 1.092951 2.177141 3.085999 0.000000 6 H 1.767113 1.092299 2.181444 2.495292 1.762417 7 H 3.085998 2.177144 1.092952 1.757487 2.489683 8 H 2.495283 2.181442 1.092300 1.767111 2.582674 6 7 8 6 H 0.000000 7 H 2.582680 0.000000 8 H 3.090165 1.762416 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7264231 19.9586317 19.9297259 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1987759310 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000269 -0.000807 0.000672 Rot= 1.000000 0.000067 -0.000000 -0.000169 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8581832811 A.U. after 5 cycles NFock= 5 Conv=0.63D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000278757 0.001089287 -0.000687446 2 6 -0.000281868 -0.001657239 0.000686632 3 6 -0.000269085 0.001657242 0.000691671 4 1 0.000271907 -0.001089343 -0.000690326 5 1 0.000000155 0.000000289 0.000000110 6 1 0.000000403 -0.000000154 -0.000000122 7 1 -0.000000069 -0.000000233 -0.000000116 8 1 -0.000000200 0.000000151 -0.000000402 ------------------------------------------------------------------- Cartesian Forces: Max 0.001657242 RMS 0.000647708 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001041276 RMS 0.000306952 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 138 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.66D-06 DEPred=-2.66D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.91D-02 DXNew= 5.0454D-01 5.7411D-02 Trust test= 1.00D+00 RLast= 1.91D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01399 0.05323 0.05372 0.05403 0.15984 Eigenvalues --- 0.16000 0.16000 0.16000 0.16104 0.16732 Eigenvalues --- 0.28283 0.34628 0.34636 0.34636 0.34636 Eigenvalues --- 0.34646 0.355681000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.39881944D-02 Quartic linear search produced a step of 0.00055. Iteration 1 RMS(Cart)= 0.00000510 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06484 -0.00000 -0.00000 -0.00000 -0.00000 2.06484 R2 2.88998 0.00000 0.00000 0.00000 0.00000 2.88998 R3 2.06538 -0.00000 0.00000 -0.00000 -0.00000 2.06538 R4 2.06415 -0.00000 -0.00000 -0.00000 -0.00000 2.06415 R5 2.06485 -0.00000 -0.00000 -0.00000 -0.00000 2.06484 R6 2.06538 -0.00000 0.00000 -0.00000 -0.00000 2.06538 R7 2.06415 -0.00000 -0.00000 -0.00000 -0.00000 2.06415 A1 1.94457 -0.00000 0.00000 -0.00001 -0.00001 1.94456 A2 1.86837 0.00035 0.00000 0.00000 0.00000 1.86837 A3 1.88408 -0.00034 -0.00000 0.00000 0.00000 1.88408 A4 1.94008 0.00019 0.00000 0.00000 0.00000 1.94008 A5 1.94679 -0.00019 -0.00000 0.00000 -0.00000 1.94679 A6 1.87644 0.00000 -0.00000 0.00000 0.00000 1.87644 A7 1.94457 -0.00000 0.00000 -0.00001 -0.00001 1.94456 A8 1.94008 0.00019 0.00000 0.00000 0.00000 1.94008 A9 1.94679 -0.00019 -0.00000 0.00000 -0.00000 1.94679 A10 1.86837 0.00035 0.00000 0.00000 0.00000 1.86837 A11 1.88408 -0.00034 -0.00000 0.00000 0.00000 1.88408 A12 1.87643 0.00000 -0.00000 0.00000 0.00000 1.87644 D1 1.19555 -0.00104 0.00000 0.00000 0.00000 1.19555 D2 -3.00531 -0.00047 0.00000 -0.00000 0.00000 -3.00531 D3 -0.91129 -0.00047 0.00000 0.00000 0.00001 -0.91128 D4 -3.00532 -0.00047 0.00000 -0.00000 0.00000 -3.00532 D5 -0.92299 0.00010 0.00000 -0.00000 0.00000 -0.92299 D6 1.17103 0.00010 0.00000 0.00000 0.00001 1.17104 D7 -0.91129 -0.00047 0.00000 0.00000 0.00001 -0.91129 D8 1.17103 0.00010 0.00000 0.00000 0.00001 1.17104 D9 -3.01813 0.00010 0.00000 0.00001 0.00001 -3.01812 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000014 0.001800 YES RMS Displacement 0.000005 0.001200 YES Predicted change in Energy=-3.275960D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0927 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5293 -DE/DX = 0.0 ! ! R3 R(2,5) 1.093 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0923 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0927 -DE/DX = 0.0 ! ! R6 R(3,7) 1.093 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0923 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.4156 -DE/DX = 0.0 ! ! A2 A(1,2,5) 107.0495 -DE/DX = 0.0004 ! ! A3 A(1,2,6) 107.9498 -DE/DX = -0.0003 ! ! A4 A(3,2,5) 111.1582 -DE/DX = 0.0002 ! ! A5 A(3,2,6) 111.5431 -DE/DX = -0.0002 ! ! A6 A(5,2,6) 107.5118 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.4159 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.1584 -DE/DX = 0.0002 ! ! A9 A(2,3,8) 111.5429 -DE/DX = -0.0002 ! ! A10 A(4,3,7) 107.0495 -DE/DX = 0.0004 ! ! A11 A(4,3,8) 107.9496 -DE/DX = -0.0003 ! ! A12 A(7,3,8) 107.5117 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 68.4998 -DE/DX = -0.001 ! ! D2 D(1,2,3,7) -172.1917 -DE/DX = -0.0005 ! ! D3 D(1,2,3,8) -52.213 -DE/DX = -0.0005 ! ! D4 D(5,2,3,4) -172.192 -DE/DX = -0.0005 ! ! D5 D(5,2,3,7) -52.8835 -DE/DX = 0.0001 ! ! D6 D(5,2,3,8) 67.0952 -DE/DX = 0.0001 ! ! D7 D(6,2,3,4) -52.2132 -DE/DX = -0.0005 ! ! D8 D(6,2,3,7) 67.0954 -DE/DX = 0.0001 ! ! D9 D(6,2,3,8) -172.926 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00073996 RMS(Int)= 0.00126615 Iteration 2 RMS(Cart)= 0.00000141 RMS(Int)= 0.00126615 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126615 Iteration 1 RMS(Cart)= 0.00043593 RMS(Int)= 0.00074558 Iteration 2 RMS(Cart)= 0.00025683 RMS(Int)= 0.00083094 Iteration 3 RMS(Cart)= 0.00015130 RMS(Int)= 0.00094639 Iteration 4 RMS(Cart)= 0.00008912 RMS(Int)= 0.00102967 Iteration 5 RMS(Cart)= 0.00005250 RMS(Int)= 0.00108273 Iteration 6 RMS(Cart)= 0.00003092 RMS(Int)= 0.00111516 Iteration 7 RMS(Cart)= 0.00001821 RMS(Int)= 0.00113463 Iteration 8 RMS(Cart)= 0.00001073 RMS(Int)= 0.00114622 Iteration 9 RMS(Cart)= 0.00000632 RMS(Int)= 0.00115309 Iteration 10 RMS(Cart)= 0.00000372 RMS(Int)= 0.00115714 Iteration 11 RMS(Cart)= 0.00000219 RMS(Int)= 0.00115954 Iteration 12 RMS(Cart)= 0.00000129 RMS(Int)= 0.00116095 Iteration 13 RMS(Cart)= 0.00000076 RMS(Int)= 0.00116178 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.054032 -0.571631 0.163760 2 6 0 0.007352 0.002975 1.091114 3 6 0 1.427402 -0.002972 1.658757 4 1 0 2.111124 0.571630 1.029246 5 1 0 -0.698010 -0.450003 1.792411 6 1 0 -0.339802 1.017991 0.885341 7 1 0 1.454987 0.450003 2.653038 8 1 0 1.820740 -1.017990 1.748985 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092669 0.000000 3 C 2.180146 1.529313 0.000000 4 H 2.596923 2.180150 1.092669 0.000000 5 H 1.755565 1.092951 2.176024 3.085027 0.000000 6 H 1.768967 1.092299 2.182556 2.495393 1.762412 7 H 3.085025 2.176026 1.092951 1.755565 2.487185 8 H 2.495385 2.182554 1.092299 1.768965 2.582363 6 7 8 6 H 0.000000 7 H 2.582369 0.000000 8 H 3.091770 1.762411 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7274221 19.9642558 19.9239904 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1988040608 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000326 0.000920 -0.000814 Rot= 1.000000 -0.000077 -0.000000 0.000192 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8581578973 A.U. after 6 cycles NFock= 6 Conv=0.29D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000324848 0.001365991 -0.000880099 2 6 -0.000372871 -0.002273062 0.000891525 3 6 -0.000344413 0.002273084 0.000902851 4 1 0.000371327 -0.001366060 -0.000861661 5 1 -0.000088891 0.000111630 0.000101944 6 1 0.000121598 -0.000075562 -0.000119301 7 1 -0.000005761 -0.000111573 0.000135031 8 1 -0.000005837 0.000075553 -0.000170288 ------------------------------------------------------------------- Cartesian Forces: Max 0.002273084 RMS 0.000861800 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001350430 RMS 0.000403542 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 139 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01398 0.05306 0.05372 0.05419 0.15985 Eigenvalues --- 0.16000 0.16000 0.16000 0.16104 0.16732 Eigenvalues --- 0.28283 0.34628 0.34636 0.34636 0.34636 Eigenvalues --- 0.34646 0.355681000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.34282059D-06 EMin= 1.39845610D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00273492 RMS(Int)= 0.00000598 Iteration 2 RMS(Cart)= 0.00000587 RMS(Int)= 0.00000131 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000131 Iteration 1 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06484 0.00001 0.00000 -0.00001 -0.00001 2.06484 R2 2.88998 0.00001 0.00000 0.00012 0.00012 2.89010 R3 2.06538 0.00008 0.00000 0.00002 0.00002 2.06540 R4 2.06415 -0.00009 0.00000 -0.00004 -0.00004 2.06410 R5 2.06485 0.00001 0.00000 -0.00001 -0.00001 2.06484 R6 2.06538 0.00008 0.00000 0.00002 0.00002 2.06540 R7 2.06415 -0.00009 0.00000 -0.00004 -0.00004 2.06410 A1 1.94458 0.00004 0.00000 0.00008 0.00007 1.94465 A2 1.86541 0.00046 0.00000 0.00248 0.00247 1.86788 A3 1.88697 -0.00047 0.00000 -0.00250 -0.00250 1.88447 A4 1.93851 0.00029 0.00000 0.00139 0.00139 1.93991 A5 1.94835 -0.00033 0.00000 -0.00136 -0.00136 1.94700 A6 1.87643 0.00001 0.00000 -0.00003 -0.00003 1.87640 A7 1.94458 0.00004 0.00000 0.00008 0.00007 1.94466 A8 1.93852 0.00029 0.00000 0.00139 0.00139 1.93991 A9 1.94835 -0.00033 0.00000 -0.00136 -0.00136 1.94699 A10 1.86541 0.00046 0.00000 0.00248 0.00247 1.86788 A11 1.88696 -0.00047 0.00000 -0.00250 -0.00250 1.88446 A12 1.87643 0.00001 0.00000 -0.00003 -0.00003 1.87640 D1 1.20427 -0.00135 0.00000 0.00000 0.00000 1.20427 D2 -3.00135 -0.00055 0.00000 0.00409 0.00410 -2.99725 D3 -0.90735 -0.00056 0.00000 0.00409 0.00409 -0.90325 D4 -3.00135 -0.00055 0.00000 0.00409 0.00410 -2.99726 D5 -0.92379 0.00025 0.00000 0.00819 0.00819 -0.91560 D6 1.17021 0.00025 0.00000 0.00819 0.00819 1.17840 D7 -0.90735 -0.00056 0.00000 0.00409 0.00409 -0.90326 D8 1.17022 0.00025 0.00000 0.00819 0.00819 1.17840 D9 -3.01897 0.00024 0.00000 0.00818 0.00818 -3.01078 Item Value Threshold Converged? Maximum Force 0.000128 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.006258 0.001800 NO RMS Displacement 0.002736 0.001200 NO Predicted change in Energy=-2.665498D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.053797 -0.572932 0.164632 2 6 0 0.007061 0.002109 1.091746 3 6 0 1.427177 -0.002107 1.659415 4 1 0 2.110353 0.572930 1.029717 5 1 0 -0.699644 -0.447332 1.793984 6 1 0 -0.338320 1.016929 0.882180 7 1 0 1.455086 0.447332 2.655304 8 1 0 1.821845 -1.016928 1.745673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092664 0.000000 3 C 2.180252 1.529377 0.000000 4 H 2.597097 2.180257 1.092665 0.000000 5 H 1.757180 1.092963 2.177086 3.085632 0.000000 6 H 1.767338 1.092275 2.181629 2.492970 1.762385 7 H 3.085630 2.177088 1.092963 1.757180 2.486998 8 H 2.492961 2.181627 1.092276 1.767337 2.585475 6 7 8 6 H 0.000000 7 H 2.585481 0.000000 8 H 3.090066 1.762384 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7297217 19.9578479 19.9272509 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1979952553 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000271 -0.000806 0.000677 Rot= 1.000000 0.000067 -0.000000 -0.000168 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8581605652 A.U. after 5 cycles NFock= 5 Conv=0.64D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000296265 0.001146347 -0.000730223 2 6 -0.000299578 -0.001744141 0.000729352 3 6 -0.000285703 0.001744144 0.000734829 4 1 0.000288712 -0.001146410 -0.000733389 5 1 0.000000171 0.000000285 0.000000124 6 1 0.000000436 -0.000000145 -0.000000141 7 1 -0.000000088 -0.000000222 -0.000000119 8 1 -0.000000214 0.000000142 -0.000000432 ------------------------------------------------------------------- Cartesian Forces: Max 0.001744144 RMS 0.000683068 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001099115 RMS 0.000323995 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 139 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.67D-06 DEPred=-2.67D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.92D-02 DXNew= 5.0454D-01 5.7504D-02 Trust test= 1.00D+00 RLast= 1.92D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01397 0.05321 0.05372 0.05405 0.15984 Eigenvalues --- 0.16000 0.16000 0.16000 0.16105 0.16732 Eigenvalues --- 0.28283 0.34628 0.34636 0.34636 0.34636 Eigenvalues --- 0.34646 0.355681000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.39724781D-02 Quartic linear search produced a step of 0.00056. Iteration 1 RMS(Cart)= 0.00000537 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06484 -0.00000 -0.00000 -0.00000 -0.00000 2.06484 R2 2.89010 0.00000 0.00000 0.00000 0.00000 2.89011 R3 2.06540 -0.00000 0.00000 -0.00000 -0.00000 2.06540 R4 2.06410 -0.00000 -0.00000 -0.00000 -0.00000 2.06410 R5 2.06484 -0.00000 -0.00000 -0.00000 -0.00000 2.06484 R6 2.06540 -0.00000 0.00000 -0.00000 -0.00000 2.06540 R7 2.06410 -0.00000 -0.00000 -0.00000 -0.00000 2.06410 A1 1.94465 -0.00000 0.00000 -0.00001 -0.00001 1.94464 A2 1.86788 0.00037 0.00000 0.00000 0.00000 1.86789 A3 1.88447 -0.00036 -0.00000 0.00000 0.00000 1.88447 A4 1.93991 0.00020 0.00000 0.00000 0.00000 1.93991 A5 1.94700 -0.00020 -0.00000 0.00000 -0.00000 1.94700 A6 1.87640 0.00000 -0.00000 0.00000 0.00000 1.87641 A7 1.94466 -0.00000 0.00000 -0.00001 -0.00001 1.94465 A8 1.93991 0.00020 0.00000 0.00000 0.00000 1.93991 A9 1.94699 -0.00020 -0.00000 0.00000 -0.00000 1.94699 A10 1.86788 0.00037 0.00000 0.00000 0.00000 1.86789 A11 1.88446 -0.00036 -0.00000 0.00000 0.00000 1.88446 A12 1.87640 0.00000 -0.00000 0.00000 0.00000 1.87640 D1 1.20427 -0.00110 0.00000 0.00000 0.00000 1.20428 D2 -2.99725 -0.00050 0.00000 -0.00000 0.00000 -2.99725 D3 -0.90325 -0.00050 0.00000 0.00000 0.00001 -0.90325 D4 -2.99726 -0.00050 0.00000 -0.00000 0.00000 -2.99726 D5 -0.91560 0.00010 0.00000 -0.00000 0.00000 -0.91560 D6 1.17840 0.00010 0.00000 0.00000 0.00001 1.17841 D7 -0.90326 -0.00050 0.00000 0.00000 0.00001 -0.90325 D8 1.17840 0.00010 0.00000 0.00000 0.00001 1.17841 D9 -3.01078 0.00011 0.00000 0.00001 0.00001 -3.01077 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000015 0.001800 YES RMS Displacement 0.000005 0.001200 YES Predicted change in Energy=-3.457371D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0927 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5294 -DE/DX = 0.0 ! ! R3 R(2,5) 1.093 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0923 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0927 -DE/DX = 0.0 ! ! R6 R(3,7) 1.093 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0923 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.4203 -DE/DX = 0.0 ! ! A2 A(1,2,5) 107.0219 -DE/DX = 0.0004 ! ! A3 A(1,2,6) 107.9719 -DE/DX = -0.0004 ! ! A4 A(3,2,5) 111.1484 -DE/DX = 0.0002 ! ! A5 A(3,2,6) 111.5547 -DE/DX = -0.0002 ! ! A6 A(5,2,6) 107.5099 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.4206 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.1486 -DE/DX = 0.0002 ! ! A9 A(2,3,8) 111.5545 -DE/DX = -0.0002 ! ! A10 A(4,3,7) 107.0219 -DE/DX = 0.0004 ! ! A11 A(4,3,8) 107.9717 -DE/DX = -0.0004 ! ! A12 A(7,3,8) 107.5097 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 68.9998 -DE/DX = -0.0011 ! ! D2 D(1,2,3,7) -171.7299 -DE/DX = -0.0005 ! ! D3 D(1,2,3,8) -51.7526 -DE/DX = -0.0005 ! ! D4 D(5,2,3,4) -171.7303 -DE/DX = -0.0005 ! ! D5 D(5,2,3,7) -52.46 -DE/DX = 0.0001 ! ! D6 D(5,2,3,8) 67.5173 -DE/DX = 0.0001 ! ! D7 D(6,2,3,4) -51.7528 -DE/DX = -0.0005 ! ! D8 D(6,2,3,7) 67.5175 -DE/DX = 0.0001 ! ! D9 D(6,2,3,8) -172.5052 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00074071 RMS(Int)= 0.00126613 Iteration 2 RMS(Cart)= 0.00000140 RMS(Int)= 0.00126613 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126613 Iteration 1 RMS(Cart)= 0.00043635 RMS(Int)= 0.00074554 Iteration 2 RMS(Cart)= 0.00025707 RMS(Int)= 0.00083090 Iteration 3 RMS(Cart)= 0.00015144 RMS(Int)= 0.00094635 Iteration 4 RMS(Cart)= 0.00008920 RMS(Int)= 0.00102961 Iteration 5 RMS(Cart)= 0.00005254 RMS(Int)= 0.00108267 Iteration 6 RMS(Cart)= 0.00003095 RMS(Int)= 0.00111509 Iteration 7 RMS(Cart)= 0.00001823 RMS(Int)= 0.00113456 Iteration 8 RMS(Cart)= 0.00001074 RMS(Int)= 0.00114614 Iteration 9 RMS(Cart)= 0.00000632 RMS(Int)= 0.00115301 Iteration 10 RMS(Cart)= 0.00000372 RMS(Int)= 0.00115706 Iteration 11 RMS(Cart)= 0.00000219 RMS(Int)= 0.00115946 Iteration 12 RMS(Cart)= 0.00000129 RMS(Int)= 0.00116087 Iteration 13 RMS(Cart)= 0.00000076 RMS(Int)= 0.00116170 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.055130 -0.575079 0.165913 2 6 0 0.007375 0.003095 1.090967 3 6 0 1.427487 -0.003092 1.658634 4 1 0 2.110436 0.575077 1.031563 5 1 0 -0.698529 -0.446479 1.793925 6 1 0 -0.338436 1.017836 0.881731 7 1 0 1.454319 0.446479 2.654492 8 1 0 1.822239 -1.017835 1.745427 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092665 0.000000 3 C 2.180261 1.529379 0.000000 4 H 2.600362 2.180265 1.092665 0.000000 5 H 1.755257 1.092963 2.175968 3.084648 0.000000 6 H 1.769190 1.092275 2.182740 2.493082 1.762380 7 H 3.084646 2.175971 1.092963 1.755257 2.484492 8 H 2.493073 2.182738 1.092275 1.769189 2.585163 6 7 8 6 H 0.000000 7 H 2.585170 0.000000 8 H 3.091673 1.762379 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7307595 19.9634906 19.9214988 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1980265654 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000328 0.000918 -0.000819 Rot= 1.000000 -0.000077 -0.000000 0.000192 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8581339551 A.U. after 6 cycles NFock= 6 Conv=0.29D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000342747 0.001422081 -0.000924170 2 6 -0.000391596 -0.002358431 0.000935478 3 6 -0.000361144 0.002358453 0.000947600 4 1 0.000388740 -0.001422156 -0.000905928 5 1 -0.000088756 0.000112253 0.000101581 6 1 0.000121365 -0.000076106 -0.000119191 7 1 -0.000005608 -0.000112190 0.000134672 8 1 -0.000005747 0.000076097 -0.000170042 ------------------------------------------------------------------- Cartesian Forces: Max 0.002358453 RMS 0.000896767 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001408245 RMS 0.000420357 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 140 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01397 0.05304 0.05372 0.05421 0.15985 Eigenvalues --- 0.16000 0.16000 0.16000 0.16106 0.16732 Eigenvalues --- 0.28283 0.34628 0.34636 0.34636 0.34636 Eigenvalues --- 0.34646 0.355681000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.35467794D-06 EMin= 1.39688345D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00274049 RMS(Int)= 0.00000600 Iteration 2 RMS(Cart)= 0.00000589 RMS(Int)= 0.00000131 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000131 Iteration 1 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06484 0.00001 0.00000 -0.00001 -0.00001 2.06483 R2 2.89011 0.00001 0.00000 0.00013 0.00013 2.89024 R3 2.06540 0.00008 0.00000 0.00002 0.00002 2.06542 R4 2.06410 -0.00009 0.00000 -0.00004 -0.00004 2.06406 R5 2.06484 0.00001 0.00000 -0.00001 -0.00001 2.06483 R6 2.06540 0.00008 0.00000 0.00002 0.00002 2.06542 R7 2.06410 -0.00009 0.00000 -0.00004 -0.00004 2.06406 A1 1.94466 0.00004 0.00000 0.00008 0.00008 1.94474 A2 1.86493 0.00048 0.00000 0.00248 0.00248 1.86740 A3 1.88735 -0.00049 0.00000 -0.00250 -0.00251 1.88484 A4 1.93834 0.00030 0.00000 0.00140 0.00140 1.93974 A5 1.94855 -0.00034 0.00000 -0.00136 -0.00136 1.94720 A6 1.87639 0.00001 0.00000 -0.00003 -0.00003 1.87637 A7 1.94467 0.00004 0.00000 0.00008 0.00008 1.94474 A8 1.93835 0.00030 0.00000 0.00140 0.00140 1.93974 A9 1.94855 -0.00034 0.00000 -0.00136 -0.00136 1.94720 A10 1.86493 0.00048 0.00000 0.00248 0.00248 1.86740 A11 1.88735 -0.00049 0.00000 -0.00251 -0.00251 1.88484 A12 1.87639 0.00001 0.00000 -0.00003 -0.00003 1.87636 D1 1.21300 -0.00141 0.00000 0.00000 0.00000 1.21300 D2 -2.99329 -0.00058 0.00000 0.00410 0.00410 -2.98919 D3 -0.89931 -0.00058 0.00000 0.00410 0.00410 -0.89521 D4 -2.99330 -0.00058 0.00000 0.00410 0.00410 -2.98919 D5 -0.91640 0.00026 0.00000 0.00820 0.00820 -0.90820 D6 1.17758 0.00025 0.00000 0.00820 0.00820 1.18578 D7 -0.89931 -0.00058 0.00000 0.00410 0.00410 -0.89521 D8 1.17758 0.00025 0.00000 0.00820 0.00820 1.18578 D9 -3.01162 0.00025 0.00000 0.00820 0.00820 -3.00342 Item Value Threshold Converged? Maximum Force 0.000129 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.006263 0.001800 NO RMS Displacement 0.002741 0.001200 NO Predicted change in Energy=-2.671117D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.054897 -0.576377 0.166791 2 6 0 0.007081 0.002230 1.091603 3 6 0 1.427261 -0.002228 1.659297 4 1 0 2.109662 0.576376 1.032039 5 1 0 -0.700169 -0.443794 1.795487 6 1 0 -0.336953 1.016759 0.878567 7 1 0 1.454430 0.443794 2.656754 8 1 0 1.823346 -1.016758 1.742113 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092660 0.000000 3 C 2.180371 1.529447 0.000000 4 H 2.600541 2.180375 1.092660 0.000000 5 H 1.756874 1.092974 2.177036 3.085247 0.000000 6 H 1.767559 1.092251 2.181817 2.490666 1.762352 7 H 3.085245 2.177039 1.092975 1.756874 2.484329 8 H 2.490657 2.181815 1.092252 1.767557 2.588293 6 7 8 6 H 0.000000 7 H 2.588300 0.000000 8 H 3.089951 1.762350 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7331984 19.9569700 19.9246914 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1971716571 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000273 -0.000805 0.000682 Rot= 1.000000 0.000067 -0.000000 -0.000168 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8581366289 A.U. after 5 cycles NFock= 5 Conv=0.65D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000313818 0.001202417 -0.000773079 2 6 -0.000317338 -0.001829544 0.000772149 3 6 -0.000302338 0.001829547 0.000778076 4 1 0.000305539 -0.001202484 -0.000776539 5 1 0.000000186 0.000000281 0.000000137 6 1 0.000000470 -0.000000137 -0.000000159 7 1 -0.000000108 -0.000000213 -0.000000121 8 1 -0.000000229 0.000000133 -0.000000463 ------------------------------------------------------------------- Cartesian Forces: Max 0.001829547 RMS 0.000717997 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001156371 RMS 0.000340865 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 140 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.67D-06 DEPred=-2.67D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.92D-02 DXNew= 5.0454D-01 5.7601D-02 Trust test= 1.00D+00 RLast= 1.92D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01396 0.05318 0.05372 0.05407 0.15983 Eigenvalues --- 0.16000 0.16000 0.16000 0.16106 0.16732 Eigenvalues --- 0.28282 0.34628 0.34636 0.34636 0.34636 Eigenvalues --- 0.34646 0.355681000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.39558944D-02 Quartic linear search produced a step of 0.00057. Iteration 1 RMS(Cart)= 0.00000564 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06483 -0.00000 -0.00000 -0.00000 -0.00000 2.06483 R2 2.89024 0.00000 0.00000 0.00000 0.00000 2.89024 R3 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R4 2.06406 -0.00000 -0.00000 -0.00000 -0.00000 2.06406 R5 2.06483 -0.00000 -0.00000 -0.00000 -0.00000 2.06483 R6 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R7 2.06406 -0.00000 -0.00000 -0.00000 -0.00000 2.06406 A1 1.94474 -0.00000 0.00000 -0.00001 -0.00001 1.94472 A2 1.86740 0.00039 0.00000 0.00000 0.00000 1.86741 A3 1.88484 -0.00038 -0.00000 0.00000 0.00000 1.88485 A4 1.93974 0.00021 0.00000 0.00000 0.00000 1.93974 A5 1.94720 -0.00021 -0.00000 0.00000 -0.00000 1.94720 A6 1.87637 0.00000 -0.00000 0.00000 0.00000 1.87637 A7 1.94474 -0.00000 0.00000 -0.00001 -0.00001 1.94473 A8 1.93974 0.00021 0.00000 0.00000 0.00000 1.93974 A9 1.94720 -0.00021 -0.00000 0.00000 -0.00000 1.94720 A10 1.86740 0.00039 0.00000 0.00000 0.00000 1.86741 A11 1.88484 -0.00038 -0.00000 0.00000 0.00000 1.88484 A12 1.87636 0.00000 -0.00000 0.00000 0.00000 1.87637 D1 1.21300 -0.00116 0.00000 0.00000 0.00000 1.21300 D2 -2.98919 -0.00053 0.00000 -0.00000 0.00000 -2.98919 D3 -0.89521 -0.00052 0.00000 0.00000 0.00001 -0.89520 D4 -2.98919 -0.00053 0.00000 -0.00000 0.00000 -2.98919 D5 -0.90820 0.00011 0.00000 -0.00000 0.00000 -0.90820 D6 1.18578 0.00011 0.00000 0.00000 0.00001 1.18579 D7 -0.89521 -0.00052 0.00000 0.00000 0.00001 -0.89521 D8 1.18578 0.00011 0.00000 0.00000 0.00001 1.18579 D9 -3.00342 0.00011 0.00000 0.00001 0.00001 -3.00341 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000016 0.001800 YES RMS Displacement 0.000006 0.001200 YES Predicted change in Energy=-3.636721D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0927 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5294 -DE/DX = 0.0 ! ! R3 R(2,5) 1.093 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0923 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0927 -DE/DX = 0.0 ! ! R6 R(3,7) 1.093 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0923 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.4251 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.9944 -DE/DX = 0.0004 ! ! A3 A(1,2,6) 107.9936 -DE/DX = -0.0004 ! ! A4 A(3,2,5) 111.1388 -DE/DX = 0.0002 ! ! A5 A(3,2,6) 111.5663 -DE/DX = -0.0002 ! ! A6 A(5,2,6) 107.5078 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.4255 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.139 -DE/DX = 0.0002 ! ! A9 A(2,3,8) 111.5661 -DE/DX = -0.0002 ! ! A10 A(4,3,7) 106.9944 -DE/DX = 0.0004 ! ! A11 A(4,3,8) 107.9934 -DE/DX = -0.0004 ! ! A12 A(7,3,8) 107.5077 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 69.4998 -DE/DX = -0.0012 ! ! D2 D(1,2,3,7) -171.2678 -DE/DX = -0.0005 ! ! D3 D(1,2,3,8) -51.2918 -DE/DX = -0.0005 ! ! D4 D(5,2,3,4) -171.2682 -DE/DX = -0.0005 ! ! D5 D(5,2,3,7) -52.0358 -DE/DX = 0.0001 ! ! D6 D(5,2,3,8) 67.9402 -DE/DX = 0.0001 ! ! D7 D(6,2,3,4) -51.2919 -DE/DX = -0.0005 ! ! D8 D(6,2,3,7) 67.9404 -DE/DX = 0.0001 ! ! D9 D(6,2,3,8) -172.0836 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00074145 RMS(Int)= 0.00126611 Iteration 2 RMS(Cart)= 0.00000140 RMS(Int)= 0.00126611 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126611 Iteration 1 RMS(Cart)= 0.00043678 RMS(Int)= 0.00074551 Iteration 2 RMS(Cart)= 0.00025732 RMS(Int)= 0.00083086 Iteration 3 RMS(Cart)= 0.00015157 RMS(Int)= 0.00094630 Iteration 4 RMS(Cart)= 0.00008928 RMS(Int)= 0.00102956 Iteration 5 RMS(Cart)= 0.00005258 RMS(Int)= 0.00108260 Iteration 6 RMS(Cart)= 0.00003097 RMS(Int)= 0.00111502 Iteration 7 RMS(Cart)= 0.00001824 RMS(Int)= 0.00113448 Iteration 8 RMS(Cart)= 0.00001074 RMS(Int)= 0.00114606 Iteration 9 RMS(Cart)= 0.00000633 RMS(Int)= 0.00115293 Iteration 10 RMS(Cart)= 0.00000373 RMS(Int)= 0.00115698 Iteration 11 RMS(Cart)= 0.00000219 RMS(Int)= 0.00115938 Iteration 12 RMS(Cart)= 0.00000129 RMS(Int)= 0.00116079 Iteration 13 RMS(Cart)= 0.00000076 RMS(Int)= 0.00116162 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.056236 -0.578518 0.168080 2 6 0 0.007397 0.003213 1.090819 3 6 0 1.427573 -0.003211 1.658511 4 1 0 2.109744 0.578516 1.033896 5 1 0 -0.699046 -0.442944 1.795428 6 1 0 -0.337072 1.017663 0.878113 7 1 0 1.453658 0.442944 2.655938 8 1 0 1.823744 -1.017663 1.741866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092660 0.000000 3 C 2.180379 1.529449 0.000000 4 H 2.603811 2.180384 1.092661 0.000000 5 H 1.754949 1.092974 2.175918 3.084252 0.000000 6 H 1.769409 1.092251 2.182928 2.490788 1.762347 7 H 3.084250 2.175920 1.092974 1.754949 2.481815 8 H 2.490779 2.182926 1.092251 1.769408 2.587980 6 7 8 6 H 0.000000 7 H 2.587987 0.000000 8 H 3.091561 1.762345 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7342747 19.9626309 19.9189232 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1972061392 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000330 0.000915 -0.000824 Rot= 1.000000 -0.000076 -0.000000 0.000191 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8581088050 A.U. after 6 cycles NFock= 6 Conv=0.29D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000360689 0.001477169 -0.000968310 2 6 -0.000410365 -0.002442280 0.000979509 3 6 -0.000377898 0.002442301 0.000992435 4 1 0.000406168 -0.001477248 -0.000950275 5 1 -0.000088619 0.000112877 0.000101214 6 1 0.000121131 -0.000076650 -0.000119084 7 1 -0.000005453 -0.000112810 0.000134310 8 1 -0.000005654 0.000076641 -0.000169798 ------------------------------------------------------------------- Cartesian Forces: Max 0.002442301 RMS 0.000931313 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001465473 RMS 0.000437016 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 141 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01395 0.05301 0.05372 0.05423 0.15984 Eigenvalues --- 0.16000 0.16000 0.16000 0.16107 0.16732 Eigenvalues --- 0.28282 0.34628 0.34636 0.34636 0.34636 Eigenvalues --- 0.34646 0.355681000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.36712985D-06 EMin= 1.39522417D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00274632 RMS(Int)= 0.00000603 Iteration 2 RMS(Cart)= 0.00000591 RMS(Int)= 0.00000132 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000132 Iteration 1 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06483 0.00001 0.00000 -0.00001 -0.00001 2.06482 R2 2.89024 0.00001 0.00000 0.00013 0.00013 2.89037 R3 2.06542 0.00008 0.00000 0.00002 0.00002 2.06544 R4 2.06406 -0.00009 0.00000 -0.00004 -0.00004 2.06401 R5 2.06483 0.00001 0.00000 -0.00001 -0.00001 2.06482 R6 2.06542 0.00008 0.00000 0.00002 0.00002 2.06544 R7 2.06406 -0.00009 0.00000 -0.00004 -0.00004 2.06401 A1 1.94474 0.00004 0.00000 0.00008 0.00008 1.94482 A2 1.86445 0.00050 0.00000 0.00248 0.00248 1.86693 A3 1.88773 -0.00050 0.00000 -0.00251 -0.00251 1.88522 A4 1.93817 0.00031 0.00000 0.00140 0.00140 1.93957 A5 1.94876 -0.00035 0.00000 -0.00135 -0.00136 1.94740 A6 1.87636 0.00001 0.00000 -0.00003 -0.00003 1.87633 A7 1.94475 0.00004 0.00000 0.00008 0.00008 1.94483 A8 1.93818 0.00031 0.00000 0.00140 0.00140 1.93958 A9 1.94875 -0.00035 0.00000 -0.00135 -0.00136 1.94740 A10 1.86445 0.00050 0.00000 0.00248 0.00248 1.86693 A11 1.88773 -0.00050 0.00000 -0.00251 -0.00251 1.88521 A12 1.87636 0.00001 0.00000 -0.00003 -0.00003 1.87632 D1 1.22173 -0.00147 0.00000 0.00000 0.00000 1.22173 D2 -2.98522 -0.00060 0.00000 0.00411 0.00411 -2.98111 D3 -0.89127 -0.00061 0.00000 0.00411 0.00411 -0.88716 D4 -2.98523 -0.00060 0.00000 0.00411 0.00411 -2.98112 D5 -0.90899 0.00026 0.00000 0.00821 0.00822 -0.90078 D6 1.18496 0.00026 0.00000 0.00821 0.00821 1.19318 D7 -0.89127 -0.00061 0.00000 0.00411 0.00411 -0.88716 D8 1.18497 0.00026 0.00000 0.00821 0.00821 1.19318 D9 -3.00426 0.00025 0.00000 0.00821 0.00821 -2.99605 Item Value Threshold Converged? Maximum Force 0.000129 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.006268 0.001800 NO RMS Displacement 0.002747 0.001200 NO Predicted change in Energy=-2.677038D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.056006 -0.579814 0.168964 2 6 0 0.007099 0.002350 1.091459 3 6 0 1.427347 -0.002347 1.659181 4 1 0 2.108968 0.579813 1.034378 5 1 0 -0.700693 -0.440245 1.796979 6 1 0 -0.335589 1.016572 0.874946 7 1 0 1.453782 0.440244 2.658196 8 1 0 1.824853 -1.016571 1.738550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092655 0.000000 3 C 2.180493 1.529520 0.000000 4 H 2.603995 2.180498 1.092655 0.000000 5 H 1.756568 1.092985 2.176992 3.084845 0.000000 6 H 1.767775 1.092227 2.182009 2.488380 1.762316 7 H 3.084843 2.176995 1.092985 1.756569 2.481676 8 H 2.488370 2.182007 1.092227 1.767773 2.591128 6 7 8 6 H 0.000000 7 H 2.591135 0.000000 8 H 3.089820 1.762315 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7368518 19.9559980 19.9220488 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1963054276 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000275 -0.000804 0.000688 Rot= 1.000000 0.000067 -0.000000 -0.000168 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8581114848 A.U. after 5 cycles NFock= 5 Conv=0.67D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000331402 0.001257464 -0.000815983 2 6 -0.000335134 -0.001913400 0.000814991 3 6 -0.000318978 0.001913403 0.000821380 4 1 0.000322376 -0.001257534 -0.000819745 5 1 0.000000202 0.000000276 0.000000151 6 1 0.000000503 -0.000000128 -0.000000176 7 1 -0.000000127 -0.000000205 -0.000000123 8 1 -0.000000243 0.000000124 -0.000000495 ------------------------------------------------------------------- Cartesian Forces: Max 0.001913403 RMS 0.000752477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001213012 RMS 0.000357552 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 141 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.68D-06 DEPred=-2.68D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.92D-02 DXNew= 5.0454D-01 5.7704D-02 Trust test= 1.00D+00 RLast= 1.92D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01394 0.05315 0.05372 0.05408 0.15983 Eigenvalues --- 0.16000 0.16000 0.16000 0.16107 0.16732 Eigenvalues --- 0.28282 0.34628 0.34636 0.34636 0.34636 Eigenvalues --- 0.34647 0.355681000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.39384515D-02 Quartic linear search produced a step of 0.00058. Iteration 1 RMS(Cart)= 0.00000591 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06482 -0.00000 -0.00000 -0.00000 -0.00000 2.06482 R2 2.89037 0.00000 0.00000 0.00000 0.00000 2.89038 R3 2.06544 -0.00000 0.00000 -0.00000 -0.00000 2.06544 R4 2.06401 -0.00000 -0.00000 -0.00000 -0.00000 2.06401 R5 2.06482 -0.00000 -0.00000 -0.00000 -0.00000 2.06482 R6 2.06544 -0.00000 0.00000 -0.00000 -0.00000 2.06544 R7 2.06401 -0.00000 -0.00000 -0.00000 -0.00000 2.06401 A1 1.94482 -0.00000 0.00000 -0.00001 -0.00001 1.94481 A2 1.86693 0.00041 0.00000 0.00000 0.00000 1.86693 A3 1.88522 -0.00040 -0.00000 0.00000 0.00000 1.88522 A4 1.93957 0.00022 0.00000 0.00000 0.00000 1.93958 A5 1.94740 -0.00022 -0.00000 0.00000 -0.00000 1.94740 A6 1.87633 0.00000 -0.00000 0.00000 0.00000 1.87633 A7 1.94483 -0.00000 0.00000 -0.00001 -0.00001 1.94482 A8 1.93958 0.00022 0.00000 0.00000 0.00000 1.93958 A9 1.94740 -0.00022 -0.00000 0.00000 -0.00000 1.94740 A10 1.86693 0.00041 0.00000 0.00000 0.00000 1.86693 A11 1.88521 -0.00040 -0.00000 0.00000 0.00000 1.88521 A12 1.87632 0.00000 -0.00000 0.00000 0.00000 1.87633 D1 1.22173 -0.00121 0.00000 0.00000 0.00000 1.22173 D2 -2.98111 -0.00055 0.00000 -0.00000 0.00000 -2.98111 D3 -0.88716 -0.00055 0.00000 0.00000 0.00001 -0.88715 D4 -2.98112 -0.00055 0.00000 -0.00000 0.00000 -2.98112 D5 -0.90078 0.00011 0.00000 -0.00000 0.00000 -0.90078 D6 1.19318 0.00011 0.00000 0.00000 0.00001 1.19318 D7 -0.88716 -0.00055 0.00000 0.00000 0.00001 -0.88716 D8 1.19318 0.00011 0.00000 0.00000 0.00001 1.19319 D9 -2.99605 0.00012 0.00000 0.00001 0.00001 -2.99604 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000017 0.001800 YES RMS Displacement 0.000006 0.001200 YES Predicted change in Energy=-3.813893D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0927 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5295 -DE/DX = 0.0 ! ! R3 R(2,5) 1.093 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0922 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0927 -DE/DX = 0.0 ! ! R6 R(3,7) 1.093 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0922 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.43 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.9671 -DE/DX = 0.0004 ! ! A3 A(1,2,6) 108.015 -DE/DX = -0.0004 ! ! A4 A(3,2,5) 111.1294 -DE/DX = 0.0002 ! ! A5 A(3,2,6) 111.5779 -DE/DX = -0.0002 ! ! A6 A(5,2,6) 107.5056 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.4304 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.1296 -DE/DX = 0.0002 ! ! A9 A(2,3,8) 111.5777 -DE/DX = -0.0002 ! ! A10 A(4,3,7) 106.9671 -DE/DX = 0.0004 ! ! A11 A(4,3,8) 108.0148 -DE/DX = -0.0004 ! ! A12 A(7,3,8) 107.5055 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 69.9998 -DE/DX = -0.0012 ! ! D2 D(1,2,3,7) -170.8053 -DE/DX = -0.0006 ! ! D3 D(1,2,3,8) -50.8306 -DE/DX = -0.0005 ! ! D4 D(5,2,3,4) -170.8056 -DE/DX = -0.0006 ! ! D5 D(5,2,3,7) -51.6107 -DE/DX = 0.0001 ! ! D6 D(5,2,3,8) 68.364 -DE/DX = 0.0001 ! ! D7 D(6,2,3,4) -50.8307 -DE/DX = -0.0005 ! ! D8 D(6,2,3,7) 68.3642 -DE/DX = 0.0001 ! ! D9 D(6,2,3,8) -171.6611 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00074220 RMS(Int)= 0.00126609 Iteration 2 RMS(Cart)= 0.00000140 RMS(Int)= 0.00126609 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126609 Iteration 1 RMS(Cart)= 0.00043721 RMS(Int)= 0.00074547 Iteration 2 RMS(Cart)= 0.00025756 RMS(Int)= 0.00083082 Iteration 3 RMS(Cart)= 0.00015171 RMS(Int)= 0.00094625 Iteration 4 RMS(Cart)= 0.00008936 RMS(Int)= 0.00102950 Iteration 5 RMS(Cart)= 0.00005263 RMS(Int)= 0.00108253 Iteration 6 RMS(Cart)= 0.00003100 RMS(Int)= 0.00111494 Iteration 7 RMS(Cart)= 0.00001825 RMS(Int)= 0.00113440 Iteration 8 RMS(Cart)= 0.00001075 RMS(Int)= 0.00114598 Iteration 9 RMS(Cart)= 0.00000633 RMS(Int)= 0.00115284 Iteration 10 RMS(Cart)= 0.00000373 RMS(Int)= 0.00115690 Iteration 11 RMS(Cart)= 0.00000220 RMS(Int)= 0.00115929 Iteration 12 RMS(Cart)= 0.00000129 RMS(Int)= 0.00116070 Iteration 13 RMS(Cart)= 0.00000076 RMS(Int)= 0.00116153 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.057352 -0.581947 0.170262 2 6 0 0.007417 0.003329 1.090670 3 6 0 1.427660 -0.003327 1.658390 4 1 0 2.109048 0.581946 1.036246 5 1 0 -0.699563 -0.439398 1.796919 6 1 0 -0.335710 1.017474 0.874489 7 1 0 1.453004 0.439398 2.657374 8 1 0 1.825256 -1.017473 1.738302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092655 0.000000 3 C 2.180502 1.529523 0.000000 4 H 2.607272 2.180507 1.092656 0.000000 5 H 1.754642 1.092985 2.175874 3.083839 0.000000 6 H 1.769623 1.092227 2.183119 2.488512 1.762311 7 H 3.083837 2.175876 1.092985 1.754643 2.479155 8 H 2.488503 2.183117 1.092227 1.769621 2.590814 6 7 8 6 H 0.000000 7 H 2.590821 0.000000 8 H 3.091432 1.762310 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7379659 19.9616765 19.9162652 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1963430680 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000332 0.000912 -0.000829 Rot= 1.000000 -0.000076 0.000000 0.000190 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8580824605 A.U. after 6 cycles NFock= 6 Conv=0.29D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000378663 0.001531225 -0.001012487 2 6 -0.000429163 -0.002524560 0.001023586 3 6 -0.000394663 0.002524580 0.001037324 4 1 0.000423600 -0.001531305 -0.000994670 5 1 -0.000088480 0.000113503 0.000100841 6 1 0.000120896 -0.000077195 -0.000118979 7 1 -0.000005296 -0.000113433 0.000133943 8 1 -0.000005557 0.000077185 -0.000169558 ------------------------------------------------------------------- Cartesian Forces: Max 0.002524580 RMS 0.000965416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001522081 RMS 0.000453509 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 142 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01393 0.05298 0.05372 0.05424 0.15984 Eigenvalues --- 0.16000 0.16000 0.16000 0.16108 0.16732 Eigenvalues --- 0.28282 0.34628 0.34636 0.34636 0.34636 Eigenvalues --- 0.34647 0.355681000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.38017785D-06 EMin= 1.39347908D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00275241 RMS(Int)= 0.00000605 Iteration 2 RMS(Cart)= 0.00000594 RMS(Int)= 0.00000132 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000132 Iteration 1 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06482 0.00001 0.00000 -0.00001 -0.00001 2.06481 R2 2.89038 0.00002 0.00000 0.00014 0.00014 2.89052 R3 2.06544 0.00008 0.00000 0.00002 0.00002 2.06546 R4 2.06401 -0.00009 0.00000 -0.00004 -0.00004 2.06396 R5 2.06482 0.00001 0.00000 -0.00001 -0.00001 2.06481 R6 2.06544 0.00008 0.00000 0.00002 0.00002 2.06546 R7 2.06401 -0.00009 0.00000 -0.00004 -0.00004 2.06397 A1 1.94483 0.00004 0.00000 0.00008 0.00008 1.94491 A2 1.86397 0.00052 0.00000 0.00249 0.00248 1.86645 A3 1.88810 -0.00052 0.00000 -0.00252 -0.00252 1.88558 A4 1.93801 0.00032 0.00000 0.00141 0.00140 1.93941 A5 1.94896 -0.00036 0.00000 -0.00135 -0.00136 1.94761 A6 1.87632 0.00001 0.00000 -0.00003 -0.00003 1.87629 A7 1.94484 0.00004 0.00000 0.00008 0.00008 1.94492 A8 1.93801 0.00032 0.00000 0.00141 0.00140 1.93942 A9 1.94896 -0.00036 0.00000 -0.00135 -0.00136 1.94760 A10 1.86397 0.00052 0.00000 0.00249 0.00248 1.86645 A11 1.88810 -0.00052 0.00000 -0.00252 -0.00252 1.88558 A12 1.87632 0.00001 0.00000 -0.00003 -0.00003 1.87628 D1 1.23045 -0.00152 0.00000 0.00000 0.00000 1.23045 D2 -2.97715 -0.00063 0.00000 0.00411 0.00412 -2.97303 D3 -0.88322 -0.00063 0.00000 0.00412 0.00412 -0.87910 D4 -2.97716 -0.00063 0.00000 0.00411 0.00412 -2.97304 D5 -0.90157 0.00027 0.00000 0.00823 0.00823 -0.89334 D6 1.19236 0.00026 0.00000 0.00823 0.00823 1.20059 D7 -0.88322 -0.00063 0.00000 0.00412 0.00412 -0.87911 D8 1.19236 0.00026 0.00000 0.00823 0.00823 1.20059 D9 -2.99689 0.00026 0.00000 0.00823 0.00823 -2.98866 Item Value Threshold Converged? Maximum Force 0.000129 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.006273 0.001800 NO RMS Displacement 0.002753 0.001200 NO Predicted change in Energy=-2.683259D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.057124 -0.583242 0.171151 2 6 0 0.007116 0.002467 1.091315 3 6 0 1.427434 -0.002464 1.659065 4 1 0 2.108270 0.583241 1.036733 5 1 0 -0.701216 -0.436684 1.798459 6 1 0 -0.334227 1.016367 0.871318 7 1 0 1.453141 0.436684 2.659629 8 1 0 1.826367 -1.016366 1.734982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092650 0.000000 3 C 2.180620 1.529598 0.000000 4 H 2.607460 2.180625 1.092650 0.000000 5 H 1.756264 1.092995 2.176954 3.084426 0.000000 6 H 1.767985 1.092203 2.182203 2.486112 1.762279 7 H 3.084424 2.176957 1.092996 1.756264 2.479039 8 H 2.486102 2.182201 1.092203 1.767983 2.593980 6 7 8 6 H 0.000000 7 H 2.593987 0.000000 8 H 3.089674 1.762278 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7406801 19.9549318 19.9193245 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1953968775 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000277 -0.000803 0.000693 Rot= 1.000000 0.000067 -0.000000 -0.000168 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8580851467 A.U. after 5 cycles NFock= 5 Conv=0.68D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000349003 0.001311457 -0.000858904 2 6 -0.000352951 -0.001995661 0.000857847 3 6 -0.000335612 0.001995665 0.000864709 4 1 0.000339211 -0.001311528 -0.000862972 5 1 0.000000218 0.000000269 0.000000164 6 1 0.000000535 -0.000000120 -0.000000192 7 1 -0.000000147 -0.000000197 -0.000000124 8 1 -0.000000256 0.000000115 -0.000000528 ------------------------------------------------------------------- Cartesian Forces: Max 0.001995665 RMS 0.000786487 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001269005 RMS 0.000374048 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 142 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.69D-06 DEPred=-2.68D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.93D-02 DXNew= 5.0454D-01 5.7813D-02 Trust test= 1.00D+00 RLast= 1.93D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01392 0.05313 0.05371 0.05410 0.15983 Eigenvalues --- 0.16000 0.16000 0.16000 0.16108 0.16732 Eigenvalues --- 0.28281 0.34628 0.34636 0.34636 0.34636 Eigenvalues --- 0.34647 0.355681000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.39201565D-02 Quartic linear search produced a step of 0.00060. Iteration 1 RMS(Cart)= 0.00000618 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06481 -0.00000 -0.00000 -0.00000 -0.00000 2.06481 R2 2.89052 0.00000 0.00000 0.00000 0.00000 2.89052 R3 2.06546 -0.00000 0.00000 -0.00000 -0.00000 2.06546 R4 2.06396 -0.00000 -0.00000 -0.00000 -0.00000 2.06396 R5 2.06481 -0.00000 -0.00000 -0.00000 -0.00000 2.06481 R6 2.06546 -0.00000 0.00000 -0.00000 -0.00000 2.06546 R7 2.06397 -0.00000 -0.00000 -0.00000 -0.00000 2.06396 A1 1.94491 -0.00000 0.00000 -0.00001 -0.00001 1.94490 A2 1.86645 0.00043 0.00000 0.00000 0.00000 1.86646 A3 1.88558 -0.00042 -0.00000 0.00000 0.00000 1.88558 A4 1.93941 0.00023 0.00000 0.00000 0.00000 1.93942 A5 1.94761 -0.00023 -0.00000 0.00000 -0.00000 1.94761 A6 1.87629 0.00000 -0.00000 0.00000 0.00000 1.87629 A7 1.94492 -0.00000 0.00000 -0.00001 -0.00001 1.94490 A8 1.93942 0.00023 0.00000 0.00000 0.00000 1.93942 A9 1.94760 -0.00023 -0.00000 0.00000 -0.00000 1.94760 A10 1.86645 0.00043 0.00000 0.00000 0.00000 1.86646 A11 1.88558 -0.00042 -0.00000 0.00000 0.00000 1.88558 A12 1.87628 0.00000 -0.00000 0.00000 0.00000 1.87629 D1 1.23045 -0.00127 0.00000 0.00000 0.00000 1.23046 D2 -2.97303 -0.00058 0.00000 -0.00000 0.00000 -2.97303 D3 -0.87910 -0.00057 0.00000 0.00000 0.00001 -0.87910 D4 -2.97304 -0.00058 0.00000 -0.00000 0.00000 -2.97304 D5 -0.89334 0.00012 0.00000 -0.00000 -0.00000 -0.89334 D6 1.20059 0.00012 0.00000 0.00000 0.00001 1.20060 D7 -0.87911 -0.00057 0.00000 0.00000 0.00001 -0.87910 D8 1.20059 0.00012 0.00000 0.00000 0.00001 1.20060 D9 -2.98866 0.00012 0.00000 0.00001 0.00001 -2.98865 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000017 0.001800 YES RMS Displacement 0.000006 0.001200 YES Predicted change in Energy=-3.988766D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0926 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5296 -DE/DX = 0.0 ! ! R3 R(2,5) 1.093 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0922 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0927 -DE/DX = 0.0 ! ! R6 R(3,7) 1.093 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0922 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.4351 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.9399 -DE/DX = 0.0004 ! ! A3 A(1,2,6) 108.0359 -DE/DX = -0.0004 ! ! A4 A(3,2,5) 111.1203 -DE/DX = 0.0002 ! ! A5 A(3,2,6) 111.5896 -DE/DX = -0.0002 ! ! A6 A(5,2,6) 107.5033 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.4354 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.1205 -DE/DX = 0.0002 ! ! A9 A(2,3,8) 111.5894 -DE/DX = -0.0002 ! ! A10 A(4,3,7) 106.9399 -DE/DX = 0.0004 ! ! A11 A(4,3,8) 108.0357 -DE/DX = -0.0004 ! ! A12 A(7,3,8) 107.5032 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 70.4998 -DE/DX = -0.0013 ! ! D2 D(1,2,3,7) -170.3423 -DE/DX = -0.0006 ! ! D3 D(1,2,3,8) -50.3689 -DE/DX = -0.0006 ! ! D4 D(5,2,3,4) -170.3427 -DE/DX = -0.0006 ! ! D5 D(5,2,3,7) -51.1848 -DE/DX = 0.0001 ! ! D6 D(5,2,3,8) 68.7887 -DE/DX = 0.0001 ! ! D7 D(6,2,3,4) -50.369 -DE/DX = -0.0006 ! ! D8 D(6,2,3,7) 68.7889 -DE/DX = 0.0001 ! ! D9 D(6,2,3,8) -171.2377 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00074295 RMS(Int)= 0.00126607 Iteration 2 RMS(Cart)= 0.00000140 RMS(Int)= 0.00126607 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126607 Iteration 1 RMS(Cart)= 0.00043763 RMS(Int)= 0.00074543 Iteration 2 RMS(Cart)= 0.00025780 RMS(Int)= 0.00083077 Iteration 3 RMS(Cart)= 0.00015185 RMS(Int)= 0.00094620 Iteration 4 RMS(Cart)= 0.00008944 RMS(Int)= 0.00102944 Iteration 5 RMS(Cart)= 0.00005267 RMS(Int)= 0.00108246 Iteration 6 RMS(Cart)= 0.00003102 RMS(Int)= 0.00111487 Iteration 7 RMS(Cart)= 0.00001827 RMS(Int)= 0.00113432 Iteration 8 RMS(Cart)= 0.00001076 RMS(Int)= 0.00114590 Iteration 9 RMS(Cart)= 0.00000634 RMS(Int)= 0.00115276 Iteration 10 RMS(Cart)= 0.00000373 RMS(Int)= 0.00115681 Iteration 11 RMS(Cart)= 0.00000220 RMS(Int)= 0.00115920 Iteration 12 RMS(Cart)= 0.00000129 RMS(Int)= 0.00116061 Iteration 13 RMS(Cart)= 0.00000076 RMS(Int)= 0.00116144 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.058476 -0.585368 0.172458 2 6 0 0.007436 0.003444 1.090521 3 6 0 1.427750 -0.003441 1.658269 4 1 0 2.108349 0.585367 1.038612 5 1 0 -0.700079 -0.435840 1.798399 6 1 0 -0.334351 1.017266 0.870857 7 1 0 1.452358 0.435840 2.658802 8 1 0 1.826775 -1.017265 1.734734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092650 0.000000 3 C 2.180629 1.529600 0.000000 4 H 2.610742 2.180634 1.092651 0.000000 5 H 1.754337 1.092995 2.175835 3.083408 0.000000 6 H 1.769832 1.092203 2.183314 2.486255 1.762274 7 H 3.083406 2.175838 1.092995 1.754337 2.476510 8 H 2.486245 2.183312 1.092203 1.769830 2.593665 6 7 8 6 H 0.000000 7 H 2.593672 0.000000 8 H 3.091289 1.762273 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7418315 19.9606275 19.9135260 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1954376630 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000334 0.000909 -0.000834 Rot= 1.000000 -0.000076 0.000000 0.000190 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8580549360 A.U. after 6 cycles NFock= 6 Conv=0.29D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000396655 0.001584216 -0.001056672 2 6 -0.000447975 -0.002605224 0.001067680 3 6 -0.000411428 0.002605243 0.001082235 4 1 0.000441022 -0.001584296 -0.001039081 5 1 -0.000088338 0.000114130 0.000100463 6 1 0.000120659 -0.000077739 -0.000118877 7 1 -0.000005138 -0.000114059 0.000133572 8 1 -0.000005457 0.000077730 -0.000169319 ------------------------------------------------------------------- Cartesian Forces: Max 0.002605243 RMS 0.000999056 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001578038 RMS 0.000469823 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 143 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01392 0.05296 0.05372 0.05426 0.15984 Eigenvalues --- 0.16000 0.16000 0.16000 0.16109 0.16731 Eigenvalues --- 0.28281 0.34628 0.34636 0.34636 0.34636 Eigenvalues --- 0.34647 0.355681000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.39382416D-06 EMin= 1.39164889D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00275876 RMS(Int)= 0.00000608 Iteration 2 RMS(Cart)= 0.00000596 RMS(Int)= 0.00000132 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000132 Iteration 1 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06481 0.00001 0.00000 -0.00001 -0.00001 2.06480 R2 2.89052 0.00002 0.00000 0.00015 0.00015 2.89067 R3 2.06546 0.00008 0.00000 0.00002 0.00002 2.06548 R4 2.06396 -0.00009 0.00000 -0.00005 -0.00005 2.06392 R5 2.06481 0.00001 0.00000 -0.00001 -0.00001 2.06480 R6 2.06546 0.00008 0.00000 0.00002 0.00002 2.06548 R7 2.06396 -0.00009 0.00000 -0.00005 -0.00005 2.06392 A1 1.94492 0.00004 0.00000 0.00008 0.00008 1.94500 A2 1.86349 0.00054 0.00000 0.00249 0.00249 1.86598 A3 1.88846 -0.00054 0.00000 -0.00252 -0.00252 1.88594 A4 1.93785 0.00033 0.00000 0.00141 0.00141 1.93926 A5 1.94916 -0.00037 0.00000 -0.00135 -0.00135 1.94781 A6 1.87628 0.00001 0.00000 -0.00004 -0.00004 1.87624 A7 1.94492 0.00004 0.00000 0.00008 0.00008 1.94500 A8 1.93785 0.00033 0.00000 0.00141 0.00141 1.93926 A9 1.94916 -0.00037 0.00000 -0.00135 -0.00135 1.94781 A10 1.86349 0.00054 0.00000 0.00249 0.00249 1.86598 A11 1.88846 -0.00054 0.00000 -0.00252 -0.00252 1.88593 A12 1.87628 0.00001 0.00000 -0.00004 -0.00004 1.87624 D1 1.23918 -0.00158 0.00000 0.00000 0.00000 1.23918 D2 -2.96907 -0.00065 0.00000 0.00412 0.00412 -2.96495 D3 -0.87516 -0.00066 0.00000 0.00412 0.00412 -0.87104 D4 -2.96908 -0.00065 0.00000 0.00412 0.00412 -2.96495 D5 -0.89414 0.00027 0.00000 0.00824 0.00825 -0.88589 D6 1.19977 0.00027 0.00000 0.00825 0.00825 1.20802 D7 -0.87516 -0.00066 0.00000 0.00412 0.00412 -0.87104 D8 1.19977 0.00027 0.00000 0.00825 0.00825 1.20802 D9 -2.98950 0.00026 0.00000 0.00825 0.00825 -2.98126 Item Value Threshold Converged? Maximum Force 0.000129 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.006279 0.001800 NO RMS Displacement 0.002759 0.001200 NO Predicted change in Energy=-2.689784D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.058250 -0.586662 0.173353 2 6 0 0.007131 0.002582 1.091170 3 6 0 1.427523 -0.002579 1.658950 4 1 0 2.107568 0.586660 1.039104 5 1 0 -0.701738 -0.433112 1.799927 6 1 0 -0.332867 1.016145 0.867683 7 1 0 1.452507 0.433111 2.661053 8 1 0 1.827887 -1.016144 1.731411 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092644 0.000000 3 C 2.180751 1.529678 0.000000 4 H 2.610935 2.180756 1.092645 0.000000 5 H 1.755961 1.093005 2.176922 3.083989 0.000000 6 H 1.768190 1.092179 2.182401 2.483861 1.762240 7 H 3.083987 2.176924 1.093005 1.755961 2.476419 8 H 2.483851 2.182399 1.092179 1.768188 2.596850 6 7 8 6 H 0.000000 7 H 2.596857 0.000000 8 H 3.089512 1.762238 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7446816 19.9537715 19.9165200 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1944463330 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000279 -0.000802 0.000698 Rot= 1.000000 0.000067 -0.000000 -0.000168 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8580576288 A.U. after 5 cycles NFock= 5 Conv=0.70D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000366608 0.001364365 -0.000901808 2 6 -0.000370774 -0.002076281 0.000900684 3 6 -0.000352229 0.002076285 0.000908029 4 1 0.000356032 -0.001364436 -0.000906189 5 1 0.000000233 0.000000262 0.000000176 6 1 0.000000567 -0.000000112 -0.000000207 7 1 -0.000000168 -0.000000191 -0.000000125 8 1 -0.000000269 0.000000107 -0.000000561 ------------------------------------------------------------------- Cartesian Forces: Max 0.002076285 RMS 0.000820009 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001324317 RMS 0.000390341 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 143 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.69D-06 DEPred=-2.69D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.93D-02 DXNew= 5.0454D-01 5.7926D-02 Trust test= 1.00D+00 RLast= 1.93D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01390 0.05310 0.05371 0.05411 0.15982 Eigenvalues --- 0.16000 0.16000 0.16000 0.16109 0.16731 Eigenvalues --- 0.28281 0.34628 0.34636 0.34636 0.34636 Eigenvalues --- 0.34647 0.355681000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.39010171D-02 Quartic linear search produced a step of 0.00061. Iteration 1 RMS(Cart)= 0.00000646 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06480 -0.00000 -0.00000 -0.00000 -0.00000 2.06480 R2 2.89067 0.00000 0.00000 0.00000 0.00000 2.89068 R3 2.06548 -0.00000 0.00000 -0.00000 -0.00000 2.06548 R4 2.06392 -0.00000 -0.00000 -0.00000 -0.00000 2.06392 R5 2.06480 -0.00000 -0.00000 -0.00000 -0.00000 2.06480 R6 2.06548 -0.00000 0.00000 -0.00000 -0.00000 2.06548 R7 2.06392 -0.00000 -0.00000 -0.00000 -0.00000 2.06392 A1 1.94500 -0.00000 0.00000 -0.00001 -0.00001 1.94499 A2 1.86598 0.00045 0.00000 0.00000 0.00000 1.86599 A3 1.88594 -0.00044 -0.00000 0.00000 0.00000 1.88594 A4 1.93926 0.00024 0.00000 0.00000 0.00000 1.93926 A5 1.94781 -0.00024 -0.00000 0.00000 -0.00000 1.94781 A6 1.87624 0.00000 -0.00000 0.00000 0.00000 1.87625 A7 1.94500 -0.00000 0.00000 -0.00001 -0.00001 1.94499 A8 1.93926 0.00024 0.00000 0.00000 0.00000 1.93927 A9 1.94781 -0.00024 -0.00000 0.00000 -0.00000 1.94781 A10 1.86598 0.00045 0.00000 0.00000 0.00000 1.86599 A11 1.88593 -0.00044 -0.00000 0.00000 0.00000 1.88594 A12 1.87624 0.00000 -0.00000 0.00000 0.00000 1.87625 D1 1.23918 -0.00132 0.00000 0.00000 0.00000 1.23918 D2 -2.96495 -0.00060 0.00000 -0.00000 0.00000 -2.96494 D3 -0.87104 -0.00060 0.00000 0.00000 0.00001 -0.87103 D4 -2.96495 -0.00060 0.00000 -0.00000 0.00000 -2.96495 D5 -0.88589 0.00012 0.00001 -0.00001 -0.00000 -0.88589 D6 1.20802 0.00013 0.00001 0.00000 0.00001 1.20802 D7 -0.87104 -0.00060 0.00000 0.00000 0.00001 -0.87103 D8 1.20802 0.00013 0.00001 0.00000 0.00001 1.20803 D9 -2.98126 0.00013 0.00001 0.00001 0.00001 -2.98124 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000018 0.001800 YES RMS Displacement 0.000006 0.001200 YES Predicted change in Energy=-4.161225D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0926 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5297 -DE/DX = 0.0 ! ! R3 R(2,5) 1.093 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0922 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0926 -DE/DX = 0.0 ! ! R6 R(3,7) 1.093 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0922 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.4402 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.9129 -DE/DX = 0.0005 ! ! A3 A(1,2,6) 108.0563 -DE/DX = -0.0004 ! ! A4 A(3,2,5) 111.1114 -DE/DX = 0.0002 ! ! A5 A(3,2,6) 111.6012 -DE/DX = -0.0002 ! ! A6 A(5,2,6) 107.5009 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.4406 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.1116 -DE/DX = 0.0002 ! ! A9 A(2,3,8) 111.601 -DE/DX = -0.0002 ! ! A10 A(4,3,7) 106.9129 -DE/DX = 0.0005 ! ! A11 A(4,3,8) 108.0561 -DE/DX = -0.0004 ! ! A12 A(7,3,8) 107.5007 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 70.9998 -DE/DX = -0.0013 ! ! D2 D(1,2,3,7) -169.8788 -DE/DX = -0.0006 ! ! D3 D(1,2,3,8) -49.9067 -DE/DX = -0.0006 ! ! D4 D(5,2,3,4) -169.8792 -DE/DX = -0.0006 ! ! D5 D(5,2,3,7) -50.7579 -DE/DX = 0.0001 ! ! D6 D(5,2,3,8) 69.2143 -DE/DX = 0.0001 ! ! D7 D(6,2,3,4) -49.9068 -DE/DX = -0.0006 ! ! D8 D(6,2,3,7) 69.2145 -DE/DX = 0.0001 ! ! D9 D(6,2,3,8) -170.8134 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00074371 RMS(Int)= 0.00126605 Iteration 2 RMS(Cart)= 0.00000139 RMS(Int)= 0.00126605 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126605 Iteration 1 RMS(Cart)= 0.00043806 RMS(Int)= 0.00074539 Iteration 2 RMS(Cart)= 0.00025804 RMS(Int)= 0.00083073 Iteration 3 RMS(Cart)= 0.00015199 RMS(Int)= 0.00094614 Iteration 4 RMS(Cart)= 0.00008951 RMS(Int)= 0.00102937 Iteration 5 RMS(Cart)= 0.00005272 RMS(Int)= 0.00108239 Iteration 6 RMS(Cart)= 0.00003105 RMS(Int)= 0.00111479 Iteration 7 RMS(Cart)= 0.00001828 RMS(Int)= 0.00113424 Iteration 8 RMS(Cart)= 0.00001077 RMS(Int)= 0.00114581 Iteration 9 RMS(Cart)= 0.00000634 RMS(Int)= 0.00115267 Iteration 10 RMS(Cart)= 0.00000373 RMS(Int)= 0.00115672 Iteration 11 RMS(Cart)= 0.00000220 RMS(Int)= 0.00115911 Iteration 12 RMS(Cart)= 0.00000129 RMS(Int)= 0.00116052 Iteration 13 RMS(Cart)= 0.00000076 RMS(Int)= 0.00116135 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.059609 -0.588780 0.174668 2 6 0 0.007453 0.003556 1.090372 3 6 0 1.427840 -0.003553 1.658149 4 1 0 2.107646 0.588779 1.040994 5 1 0 -0.700595 -0.432271 1.799868 6 1 0 -0.332994 1.017041 0.867217 7 1 0 1.451719 0.432271 2.660221 8 1 0 1.828300 -1.017040 1.731161 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092645 0.000000 3 C 2.180760 1.529681 0.000000 4 H 2.614223 2.180765 1.092645 0.000000 5 H 1.754032 1.093005 2.175803 3.082961 0.000000 6 H 1.770035 1.092179 2.183511 2.484015 1.762235 7 H 3.082958 2.175805 1.093005 1.754033 2.473883 8 H 2.484005 2.183509 1.092179 1.770033 2.596533 6 7 8 6 H 0.000000 7 H 2.596540 0.000000 8 H 3.091129 1.762233 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7458697 19.9594839 19.9107071 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1944902519 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000336 0.000906 -0.000839 Rot= 1.000000 -0.000076 0.000000 0.000189 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8580262462 A.U. after 6 cycles NFock= 6 Conv=0.29D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000414649 0.001636114 -0.001100830 2 6 -0.000466787 -0.002684226 0.001111757 3 6 -0.000428183 0.002684243 0.001127134 4 1 0.000458424 -0.001636191 -0.001083474 5 1 -0.000088195 0.000114757 0.000100079 6 1 0.000120421 -0.000078285 -0.000118778 7 1 -0.000004977 -0.000114687 0.000133196 8 1 -0.000005353 0.000078275 -0.000169084 ------------------------------------------------------------------- Cartesian Forces: Max 0.002684243 RMS 0.001032212 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001633311 RMS 0.000485948 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 144 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01390 0.05293 0.05371 0.05428 0.15983 Eigenvalues --- 0.16000 0.16000 0.16000 0.16110 0.16731 Eigenvalues --- 0.28281 0.34628 0.34636 0.34636 0.34636 Eigenvalues --- 0.34647 0.355681000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.40807037D-06 EMin= 1.38973439D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00276538 RMS(Int)= 0.00000611 Iteration 2 RMS(Cart)= 0.00000599 RMS(Int)= 0.00000133 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000133 Iteration 1 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06480 0.00001 0.00000 -0.00001 -0.00001 2.06479 R2 2.89068 0.00002 0.00000 0.00016 0.00016 2.89083 R3 2.06548 0.00008 0.00000 0.00002 0.00002 2.06550 R4 2.06392 -0.00009 0.00000 -0.00005 -0.00005 2.06387 R5 2.06480 0.00001 0.00000 -0.00001 -0.00001 2.06479 R6 2.06548 0.00008 0.00000 0.00002 0.00002 2.06550 R7 2.06392 -0.00009 0.00000 -0.00005 -0.00005 2.06387 A1 1.94501 0.00004 0.00000 0.00008 0.00008 1.94509 A2 1.86302 0.00056 0.00000 0.00250 0.00249 1.86551 A3 1.88882 -0.00056 0.00000 -0.00253 -0.00253 1.88629 A4 1.93770 0.00034 0.00000 0.00141 0.00141 1.93911 A5 1.94937 -0.00038 0.00000 -0.00135 -0.00135 1.94801 A6 1.87624 0.00001 0.00000 -0.00004 -0.00004 1.87620 A7 1.94501 0.00004 0.00000 0.00008 0.00008 1.94510 A8 1.93770 0.00034 0.00000 0.00141 0.00141 1.93911 A9 1.94936 -0.00038 0.00000 -0.00135 -0.00135 1.94801 A10 1.86302 0.00056 0.00000 0.00250 0.00249 1.86551 A11 1.88881 -0.00056 0.00000 -0.00253 -0.00253 1.88628 A12 1.87623 0.00001 0.00000 -0.00004 -0.00004 1.87620 D1 1.24791 -0.00163 0.00000 0.00000 0.00000 1.24791 D2 -2.96098 -0.00068 0.00000 0.00413 0.00413 -2.95685 D3 -0.86709 -0.00068 0.00000 0.00413 0.00413 -0.86296 D4 -2.96099 -0.00068 0.00000 0.00413 0.00413 -2.95686 D5 -0.88669 0.00028 0.00000 0.00826 0.00826 -0.87843 D6 1.20720 0.00027 0.00000 0.00826 0.00826 1.21546 D7 -0.86710 -0.00068 0.00000 0.00413 0.00413 -0.86296 D8 1.20720 0.00027 0.00000 0.00826 0.00826 1.21547 D9 -2.98210 0.00027 0.00000 0.00827 0.00826 -2.97383 Item Value Threshold Converged? Maximum Force 0.000129 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.006285 0.001800 NO RMS Displacement 0.002766 0.001200 NO Predicted change in Energy=-2.696613D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.059385 -0.590072 0.175569 2 6 0 0.007143 0.002695 1.091025 3 6 0 1.427614 -0.002692 1.658836 4 1 0 2.106863 0.590070 1.041492 5 1 0 -0.702261 -0.429527 1.801385 6 1 0 -0.331509 1.015905 0.864039 7 1 0 1.451881 0.429527 2.662469 8 1 0 1.829415 -1.015904 1.727836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092638 0.000000 3 C 2.180885 1.529763 0.000000 4 H 2.614419 2.180891 1.092639 0.000000 5 H 1.755659 1.093014 2.176896 3.083535 0.000000 6 H 1.768390 1.092155 2.182602 2.481629 1.762199 7 H 3.083533 2.176898 1.093015 1.755659 2.473816 8 H 2.481618 2.182600 1.092155 1.768388 2.599736 6 7 8 6 H 0.000000 7 H 2.599743 0.000000 8 H 3.089333 1.762198 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7488544 19.9525172 19.9136366 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1934541414 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000281 -0.000801 0.000703 Rot= 1.000000 0.000067 -0.000000 -0.000167 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8580289461 A.U. after 5 cycles NFock= 5 Conv=0.71D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000384201 0.001416159 -0.000944664 2 6 -0.000388590 -0.002155214 0.000943470 3 6 -0.000368816 0.002155218 0.000951307 4 1 0.000372827 -0.001416228 -0.000949362 5 1 0.000000249 0.000000254 0.000000189 6 1 0.000000598 -0.000000105 -0.000000222 7 1 -0.000000189 -0.000000184 -0.000000124 8 1 -0.000000281 0.000000100 -0.000000594 ------------------------------------------------------------------- Cartesian Forces: Max 0.002155218 RMS 0.000853023 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001378916 RMS 0.000406424 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 144 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.70D-06 DEPred=-2.70D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.93D-02 DXNew= 5.0454D-01 5.8045D-02 Trust test= 1.00D+00 RLast= 1.93D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01388 0.05307 0.05371 0.05413 0.15982 Eigenvalues --- 0.16000 0.16000 0.16000 0.16110 0.16731 Eigenvalues --- 0.28280 0.34628 0.34636 0.34636 0.34636 Eigenvalues --- 0.34647 0.355681000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.38810420D-02 Quartic linear search produced a step of 0.00062. Iteration 1 RMS(Cart)= 0.00000674 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06479 -0.00000 -0.00000 -0.00000 -0.00000 2.06479 R2 2.89083 0.00000 0.00000 0.00000 0.00000 2.89084 R3 2.06550 -0.00000 0.00000 -0.00000 -0.00000 2.06550 R4 2.06387 -0.00000 -0.00000 -0.00000 -0.00000 2.06387 R5 2.06479 -0.00000 -0.00000 -0.00000 -0.00000 2.06479 R6 2.06550 -0.00000 0.00000 -0.00000 -0.00000 2.06550 R7 2.06387 -0.00000 -0.00000 -0.00000 -0.00000 2.06387 A1 1.94509 -0.00000 0.00000 -0.00001 -0.00001 1.94508 A2 1.86551 0.00047 0.00000 0.00000 0.00000 1.86552 A3 1.88629 -0.00045 -0.00000 0.00000 0.00000 1.88629 A4 1.93911 0.00025 0.00000 0.00000 0.00000 1.93911 A5 1.94801 -0.00025 -0.00000 0.00000 -0.00000 1.94801 A6 1.87620 0.00000 -0.00000 0.00001 0.00001 1.87621 A7 1.94510 -0.00000 0.00000 -0.00001 -0.00001 1.94508 A8 1.93911 0.00025 0.00000 0.00000 0.00000 1.93912 A9 1.94801 -0.00025 -0.00000 0.00000 -0.00000 1.94801 A10 1.86551 0.00047 0.00000 0.00000 0.00000 1.86552 A11 1.88628 -0.00045 -0.00000 0.00000 0.00000 1.88629 A12 1.87620 0.00000 -0.00000 0.00001 0.00001 1.87620 D1 1.24791 -0.00138 0.00000 0.00000 0.00000 1.24791 D2 -2.95685 -0.00063 0.00000 -0.00000 0.00000 -2.95685 D3 -0.86296 -0.00062 0.00000 0.00000 0.00001 -0.86295 D4 -2.95686 -0.00063 0.00000 -0.00000 0.00000 -2.95685 D5 -0.87843 0.00013 0.00001 -0.00001 -0.00000 -0.87843 D6 1.21546 0.00013 0.00001 0.00000 0.00001 1.21547 D7 -0.86296 -0.00062 0.00000 0.00000 0.00001 -0.86296 D8 1.21547 0.00013 0.00001 0.00000 0.00001 1.21547 D9 -2.97383 0.00014 0.00001 0.00001 0.00001 -2.97382 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000019 0.001800 YES RMS Displacement 0.000007 0.001200 YES Predicted change in Energy=-4.331154D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0926 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5298 -DE/DX = 0.0 ! ! R3 R(2,5) 1.093 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0922 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0926 -DE/DX = 0.0 ! ! R6 R(3,7) 1.093 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0922 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.4453 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.8861 -DE/DX = 0.0005 ! ! A3 A(1,2,6) 108.0764 -DE/DX = -0.0005 ! ! A4 A(3,2,5) 111.1028 -DE/DX = 0.0002 ! ! A5 A(3,2,6) 111.6129 -DE/DX = -0.0002 ! ! A6 A(5,2,6) 107.4983 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.4457 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.103 -DE/DX = 0.0002 ! ! A9 A(2,3,8) 111.6127 -DE/DX = -0.0002 ! ! A10 A(4,3,7) 106.8861 -DE/DX = 0.0005 ! ! A11 A(4,3,8) 108.0761 -DE/DX = -0.0005 ! ! A12 A(7,3,8) 107.4982 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 71.4998 -DE/DX = -0.0014 ! ! D2 D(1,2,3,7) -169.4149 -DE/DX = -0.0006 ! ! D3 D(1,2,3,8) -49.444 -DE/DX = -0.0006 ! ! D4 D(5,2,3,4) -169.4153 -DE/DX = -0.0006 ! ! D5 D(5,2,3,7) -50.3301 -DE/DX = 0.0001 ! ! D6 D(5,2,3,8) 69.6408 -DE/DX = 0.0001 ! ! D7 D(6,2,3,4) -49.4442 -DE/DX = -0.0006 ! ! D8 D(6,2,3,7) 69.6411 -DE/DX = 0.0001 ! ! D9 D(6,2,3,8) -170.388 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00074446 RMS(Int)= 0.00126602 Iteration 2 RMS(Cart)= 0.00000139 RMS(Int)= 0.00126602 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126602 Iteration 1 RMS(Cart)= 0.00043849 RMS(Int)= 0.00074535 Iteration 2 RMS(Cart)= 0.00025829 RMS(Int)= 0.00083069 Iteration 3 RMS(Cart)= 0.00015212 RMS(Int)= 0.00094609 Iteration 4 RMS(Cart)= 0.00008959 RMS(Int)= 0.00102931 Iteration 5 RMS(Cart)= 0.00005276 RMS(Int)= 0.00108232 Iteration 6 RMS(Cart)= 0.00003107 RMS(Int)= 0.00111471 Iteration 7 RMS(Cart)= 0.00001830 RMS(Int)= 0.00113415 Iteration 8 RMS(Cart)= 0.00001077 RMS(Int)= 0.00114572 Iteration 9 RMS(Cart)= 0.00000634 RMS(Int)= 0.00115258 Iteration 10 RMS(Cart)= 0.00000374 RMS(Int)= 0.00115663 Iteration 11 RMS(Cart)= 0.00000220 RMS(Int)= 0.00115902 Iteration 12 RMS(Cart)= 0.00000130 RMS(Int)= 0.00116043 Iteration 13 RMS(Cart)= 0.00000076 RMS(Int)= 0.00116126 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.060750 -0.592184 0.176894 2 6 0 0.007468 0.003666 1.090222 3 6 0 1.427933 -0.003663 1.658031 4 1 0 2.106939 0.592182 1.043393 5 1 0 -0.701110 -0.428690 1.801325 6 1 0 -0.331639 1.016798 0.863570 7 1 0 1.451088 0.428689 2.661632 8 1 0 1.829832 -1.016797 1.727585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092639 0.000000 3 C 2.180894 1.529765 0.000000 4 H 2.617713 2.180900 1.092639 0.000000 5 H 1.753729 1.093014 2.175776 3.082495 0.000000 6 H 1.770234 1.092154 2.183712 2.481793 1.762194 7 H 3.082493 2.175779 1.093014 1.753730 2.471272 8 H 2.481782 2.183710 1.092155 1.770231 2.599419 6 7 8 6 H 0.000000 7 H 2.599426 0.000000 8 H 3.090953 1.762192 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7500786 19.9582458 19.9078099 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1935011770 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000338 0.000903 -0.000844 Rot= 1.000000 -0.000075 0.000000 0.000189 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8579964069 A.U. after 6 cycles NFock= 6 Conv=0.29D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000432634 0.001686886 -0.001144929 2 6 -0.000485583 -0.002761518 0.001155784 3 6 -0.000444915 0.002761533 0.001171987 4 1 0.000475793 -0.001686960 -0.001127816 5 1 -0.000088050 0.000115386 0.000099690 6 1 0.000120182 -0.000078831 -0.000118682 7 1 -0.000004815 -0.000115319 0.000132816 8 1 -0.000005246 0.000078822 -0.000168850 ------------------------------------------------------------------- Cartesian Forces: Max 0.002761533 RMS 0.001064864 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001687868 RMS 0.000501872 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 145 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01388 0.05290 0.05371 0.05429 0.15983 Eigenvalues --- 0.16000 0.16000 0.16000 0.16111 0.16731 Eigenvalues --- 0.28281 0.34628 0.34636 0.34636 0.34636 Eigenvalues --- 0.34647 0.355681000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.42291763D-06 EMin= 1.38773642D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00277225 RMS(Int)= 0.00000614 Iteration 2 RMS(Cart)= 0.00000602 RMS(Int)= 0.00000134 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000134 Iteration 1 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06479 0.00001 0.00000 -0.00001 -0.00001 2.06478 R2 2.89084 0.00002 0.00000 0.00016 0.00016 2.89100 R3 2.06550 0.00008 0.00000 0.00002 0.00002 2.06551 R4 2.06387 -0.00009 0.00000 -0.00005 -0.00005 2.06383 R5 2.06479 0.00001 0.00000 -0.00001 -0.00001 2.06478 R6 2.06550 0.00008 0.00000 0.00002 0.00002 2.06551 R7 2.06387 -0.00009 0.00000 -0.00005 -0.00005 2.06383 A1 1.94510 0.00004 0.00000 0.00008 0.00008 1.94518 A2 1.86255 0.00058 0.00000 0.00250 0.00250 1.86505 A3 1.88916 -0.00058 0.00000 -0.00253 -0.00254 1.88663 A4 1.93755 0.00035 0.00000 0.00142 0.00142 1.93896 A5 1.94957 -0.00039 0.00000 -0.00135 -0.00135 1.94822 A6 1.87619 0.00001 0.00000 -0.00004 -0.00004 1.87615 A7 1.94510 0.00004 0.00000 0.00008 0.00008 1.94519 A8 1.93755 0.00035 0.00000 0.00142 0.00142 1.93897 A9 1.94957 -0.00039 0.00000 -0.00135 -0.00135 1.94821 A10 1.86255 0.00058 0.00000 0.00250 0.00250 1.86505 A11 1.88916 -0.00058 0.00000 -0.00253 -0.00254 1.88663 A12 1.87619 0.00001 0.00000 -0.00004 -0.00004 1.87615 D1 1.25663 -0.00169 0.00000 0.00000 0.00000 1.25663 D2 -2.95288 -0.00070 0.00000 0.00414 0.00414 -2.94874 D3 -0.85902 -0.00071 0.00000 0.00414 0.00414 -0.85488 D4 -2.95289 -0.00070 0.00000 0.00414 0.00414 -2.94875 D5 -0.87922 0.00028 0.00000 0.00828 0.00828 -0.87094 D6 1.21464 0.00028 0.00000 0.00828 0.00828 1.22292 D7 -0.85902 -0.00071 0.00000 0.00414 0.00414 -0.85488 D8 1.21465 0.00028 0.00000 0.00828 0.00828 1.22293 D9 -2.97467 0.00028 0.00000 0.00829 0.00828 -2.96639 Item Value Threshold Converged? Maximum Force 0.000129 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.006292 0.001800 NO RMS Displacement 0.002773 0.001200 NO Predicted change in Energy=-2.703747D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.060528 -0.593473 0.177800 2 6 0 0.007154 0.002806 1.090880 3 6 0 1.427706 -0.002803 1.658723 4 1 0 2.106153 0.593472 1.043897 5 1 0 -0.702783 -0.425931 1.802831 6 1 0 -0.330153 1.015646 0.860388 7 1 0 1.451262 0.425930 2.663876 8 1 0 1.830949 -1.015645 1.724256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092632 0.000000 3 C 2.181024 1.529851 0.000000 4 H 2.617913 2.181029 1.092632 0.000000 5 H 1.755359 1.093023 2.176875 3.083064 0.000000 6 H 1.768584 1.092131 2.182807 2.479414 1.762157 7 H 3.083061 2.176878 1.093023 1.755359 2.471230 8 H 2.479403 2.182804 1.092131 1.768582 2.602640 6 7 8 6 H 0.000000 7 H 2.602648 0.000000 8 H 3.089138 1.762155 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7531967 19.9511688 19.9106760 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1924206677 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000283 -0.000801 0.000709 Rot= 1.000000 0.000067 -0.000000 -0.000167 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8579991140 A.U. after 5 cycles NFock= 5 Conv=0.73D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000401769 0.001466809 -0.000987438 2 6 -0.000406382 -0.002232414 0.000986172 3 6 -0.000385363 0.002232419 0.000994509 4 1 0.000389584 -0.001466874 -0.000992456 5 1 0.000000265 0.000000244 0.000000201 6 1 0.000000628 -0.000000098 -0.000000236 7 1 -0.000000210 -0.000000179 -0.000000123 8 1 -0.000000292 0.000000093 -0.000000629 ------------------------------------------------------------------- Cartesian Forces: Max 0.002232419 RMS 0.000885509 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001432770 RMS 0.000422286 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 145 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.71D-06 DEPred=-2.70D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.94D-02 DXNew= 5.0454D-01 5.8169D-02 Trust test= 1.00D+00 RLast= 1.94D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01386 0.05305 0.05371 0.05415 0.15982 Eigenvalues --- 0.16000 0.16000 0.16000 0.16111 0.16731 Eigenvalues --- 0.28280 0.34628 0.34636 0.34636 0.34636 Eigenvalues --- 0.34647 0.355681000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.38602398D-02 Quartic linear search produced a step of 0.00064. Iteration 1 RMS(Cart)= 0.00000701 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06478 -0.00000 -0.00000 -0.00000 -0.00000 2.06477 R2 2.89100 0.00000 0.00000 0.00000 0.00000 2.89100 R3 2.06551 -0.00000 0.00000 -0.00000 -0.00000 2.06551 R4 2.06383 -0.00000 -0.00000 -0.00000 -0.00000 2.06383 R5 2.06478 -0.00000 -0.00000 -0.00000 -0.00000 2.06478 R6 2.06551 -0.00000 0.00000 -0.00000 -0.00000 2.06551 R7 2.06383 -0.00000 -0.00000 -0.00000 -0.00000 2.06383 A1 1.94518 -0.00000 0.00000 -0.00001 -0.00001 1.94517 A2 1.86505 0.00049 0.00000 0.00000 0.00000 1.86506 A3 1.88663 -0.00047 -0.00000 0.00000 0.00000 1.88663 A4 1.93896 0.00026 0.00000 0.00000 0.00000 1.93897 A5 1.94822 -0.00026 -0.00000 0.00000 -0.00000 1.94821 A6 1.87615 0.00000 -0.00000 0.00001 0.00001 1.87616 A7 1.94519 -0.00000 0.00000 -0.00001 -0.00001 1.94517 A8 1.93897 0.00026 0.00000 0.00000 0.00000 1.93897 A9 1.94821 -0.00026 -0.00000 0.00000 -0.00000 1.94821 A10 1.86505 0.00049 0.00000 0.00000 0.00000 1.86506 A11 1.88663 -0.00047 -0.00000 0.00000 0.00000 1.88663 A12 1.87615 0.00000 -0.00000 0.00001 0.00001 1.87616 D1 1.25663 -0.00143 0.00000 0.00000 0.00000 1.25664 D2 -2.94874 -0.00065 0.00000 -0.00000 0.00000 -2.94874 D3 -0.85488 -0.00065 0.00000 0.00001 0.00001 -0.85487 D4 -2.94875 -0.00065 0.00000 -0.00000 0.00000 -2.94875 D5 -0.87094 0.00013 0.00001 -0.00001 -0.00000 -0.87094 D6 1.22292 0.00014 0.00001 0.00000 0.00001 1.22293 D7 -0.85488 -0.00065 0.00000 0.00001 0.00001 -0.85487 D8 1.22293 0.00014 0.00001 0.00000 0.00001 1.22294 D9 -2.96639 0.00014 0.00001 0.00001 0.00002 -2.96637 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000020 0.001800 YES RMS Displacement 0.000007 0.001200 YES Predicted change in Energy=-4.498437D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0926 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5299 -DE/DX = 0.0 ! ! R3 R(2,5) 1.093 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0921 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0926 -DE/DX = 0.0 ! ! R6 R(3,7) 1.093 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0921 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.4506 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.8595 -DE/DX = 0.0005 ! ! A3 A(1,2,6) 108.0959 -DE/DX = -0.0005 ! ! A4 A(3,2,5) 111.0945 -DE/DX = 0.0003 ! ! A5 A(3,2,6) 111.6245 -DE/DX = -0.0003 ! ! A6 A(5,2,6) 107.4957 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.451 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.0947 -DE/DX = 0.0003 ! ! A9 A(2,3,8) 111.6243 -DE/DX = -0.0003 ! ! A10 A(4,3,7) 106.8595 -DE/DX = 0.0005 ! ! A11 A(4,3,8) 108.0957 -DE/DX = -0.0005 ! ! A12 A(7,3,8) 107.4955 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 71.9998 -DE/DX = -0.0014 ! ! D2 D(1,2,3,7) -168.9505 -DE/DX = -0.0007 ! ! D3 D(1,2,3,8) -48.9808 -DE/DX = -0.0006 ! ! D4 D(5,2,3,4) -168.9509 -DE/DX = -0.0007 ! ! D5 D(5,2,3,7) -49.9013 -DE/DX = 0.0001 ! ! D6 D(5,2,3,8) 70.0684 -DE/DX = 0.0001 ! ! D7 D(6,2,3,4) -48.981 -DE/DX = -0.0006 ! ! D8 D(6,2,3,7) 70.0687 -DE/DX = 0.0001 ! ! D9 D(6,2,3,8) -169.9617 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00074522 RMS(Int)= 0.00126600 Iteration 2 RMS(Cart)= 0.00000139 RMS(Int)= 0.00126600 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126600 Iteration 1 RMS(Cart)= 0.00043892 RMS(Int)= 0.00074531 Iteration 2 RMS(Cart)= 0.00025853 RMS(Int)= 0.00083064 Iteration 3 RMS(Cart)= 0.00015226 RMS(Int)= 0.00094603 Iteration 4 RMS(Cart)= 0.00008967 RMS(Int)= 0.00102924 Iteration 5 RMS(Cart)= 0.00005280 RMS(Int)= 0.00108224 Iteration 6 RMS(Cart)= 0.00003109 RMS(Int)= 0.00111463 Iteration 7 RMS(Cart)= 0.00001831 RMS(Int)= 0.00113406 Iteration 8 RMS(Cart)= 0.00001078 RMS(Int)= 0.00114563 Iteration 9 RMS(Cart)= 0.00000635 RMS(Int)= 0.00115248 Iteration 10 RMS(Cart)= 0.00000374 RMS(Int)= 0.00115653 Iteration 11 RMS(Cart)= 0.00000220 RMS(Int)= 0.00115892 Iteration 12 RMS(Cart)= 0.00000130 RMS(Int)= 0.00116033 Iteration 13 RMS(Cart)= 0.00000076 RMS(Int)= 0.00116116 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.061900 -0.595578 0.179134 2 6 0 0.007481 0.003774 1.090073 3 6 0 1.428026 -0.003771 1.657913 4 1 0 2.106228 0.595576 1.045808 5 1 0 -0.701625 -0.425096 1.802771 6 1 0 -0.330285 1.016537 0.859915 7 1 0 1.450465 0.425096 2.663035 8 1 0 1.831372 -1.016536 1.724004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092633 0.000000 3 C 2.181033 1.529853 0.000000 4 H 2.621211 2.181039 1.092633 0.000000 5 H 1.753428 1.093023 2.175756 3.082013 0.000000 6 H 1.770426 1.092130 2.183916 2.479589 1.762151 7 H 3.082010 2.175759 1.093023 1.753428 2.468678 8 H 2.479578 2.183914 1.092131 1.770424 2.602322 6 7 8 6 H 0.000000 7 H 2.602329 0.000000 8 H 3.090760 1.762150 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7544563 19.9569132 19.9048360 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1924708016 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000340 0.000901 -0.000849 Rot= 1.000000 -0.000075 0.000000 0.000188 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8579654344 A.U. after 6 cycles NFock= 6 Conv=0.29D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000450593 0.001736505 -0.001188937 2 6 -0.000504348 -0.002837056 0.001199731 3 6 -0.000461614 0.002837070 0.001216760 4 1 0.000493117 -0.001736574 -0.001172073 5 1 -0.000087902 0.000116015 0.000099295 6 1 0.000119941 -0.000079378 -0.000118589 7 1 -0.000004651 -0.000115952 0.000132432 8 1 -0.000005135 0.000079369 -0.000168619 ------------------------------------------------------------------- Cartesian Forces: Max 0.002837070 RMS 0.001096992 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001741676 RMS 0.000517585 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 146 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01386 0.05288 0.05371 0.05431 0.15983 Eigenvalues --- 0.16000 0.16000 0.16000 0.16112 0.16731 Eigenvalues --- 0.28280 0.34628 0.34636 0.34636 0.34636 Eigenvalues --- 0.34647 0.355681000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.43836687D-06 EMin= 1.38565588D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00277939 RMS(Int)= 0.00000617 Iteration 2 RMS(Cart)= 0.00000605 RMS(Int)= 0.00000134 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000134 Iteration 1 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06478 0.00001 0.00000 -0.00001 -0.00001 2.06476 R2 2.89100 0.00002 0.00000 0.00017 0.00017 2.89117 R3 2.06551 0.00008 0.00000 0.00002 0.00002 2.06553 R4 2.06383 -0.00009 0.00000 -0.00005 -0.00005 2.06378 R5 2.06478 0.00001 0.00000 -0.00001 -0.00001 2.06476 R6 2.06551 0.00008 0.00000 0.00002 0.00002 2.06553 R7 2.06383 -0.00009 0.00000 -0.00005 -0.00005 2.06378 A1 1.94519 0.00004 0.00000 0.00009 0.00008 1.94527 A2 1.86209 0.00059 0.00000 0.00251 0.00250 1.86459 A3 1.88950 -0.00059 0.00000 -0.00254 -0.00254 1.88696 A4 1.93740 0.00036 0.00000 0.00142 0.00142 1.93882 A5 1.94977 -0.00040 0.00000 -0.00135 -0.00135 1.94842 A6 1.87615 0.00001 0.00000 -0.00004 -0.00004 1.87610 A7 1.94520 0.00004 0.00000 0.00009 0.00008 1.94528 A8 1.93740 0.00036 0.00000 0.00142 0.00142 1.93883 A9 1.94977 -0.00040 0.00000 -0.00135 -0.00135 1.94841 A10 1.86209 0.00059 0.00000 0.00251 0.00250 1.86459 A11 1.88950 -0.00059 0.00000 -0.00254 -0.00254 1.88696 A12 1.87614 0.00001 0.00000 -0.00004 -0.00004 1.87610 D1 1.26536 -0.00174 0.00000 0.00000 0.00000 1.26536 D2 -2.94478 -0.00073 0.00000 0.00415 0.00415 -2.94063 D3 -0.85094 -0.00073 0.00000 0.00415 0.00415 -0.84678 D4 -2.94478 -0.00073 0.00000 0.00415 0.00415 -2.94064 D5 -0.87173 0.00029 0.00000 0.00829 0.00830 -0.86344 D6 1.22211 0.00028 0.00000 0.00830 0.00830 1.23041 D7 -0.85094 -0.00073 0.00000 0.00415 0.00415 -0.84679 D8 1.22211 0.00028 0.00000 0.00830 0.00830 1.23041 D9 -2.96723 0.00028 0.00000 0.00830 0.00830 -2.95893 Item Value Threshold Converged? Maximum Force 0.000129 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.006299 0.001800 NO RMS Displacement 0.002780 0.001200 NO Predicted change in Energy=-2.711186D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.061679 -0.596866 0.180046 2 6 0 0.007164 0.002914 1.090735 3 6 0 1.427799 -0.002911 1.658612 4 1 0 2.105439 0.596864 1.046317 5 1 0 -0.703305 -0.422322 1.804266 6 1 0 -0.328798 1.015370 0.856729 7 1 0 1.450652 0.422321 2.665276 8 1 0 1.832491 -1.015369 1.720671 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092626 0.000000 3 C 2.181166 1.529942 0.000000 4 H 2.621415 2.181171 1.092626 0.000000 5 H 1.755061 1.093031 2.176861 3.082575 0.000000 6 H 1.768773 1.092106 2.183014 2.477217 1.762112 7 H 3.082572 2.176864 1.093031 1.755061 2.468662 8 H 2.477206 2.183011 1.092107 1.768771 2.605562 6 7 8 6 H 0.000000 7 H 2.605569 0.000000 8 H 3.088927 1.762110 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7577063 19.9497267 19.9076396 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1913462961 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000286 -0.000800 0.000715 Rot= 1.000000 0.000067 -0.000000 -0.000167 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8579681491 A.U. after 5 cycles NFock= 5 Conv=0.75D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000419298 0.001516285 -0.001030096 2 6 -0.000424135 -0.002307838 0.001028757 3 6 -0.000401857 0.002307843 0.001037599 4 1 0.000406291 -0.001516346 -0.001035438 5 1 0.000000281 0.000000234 0.000000213 6 1 0.000000657 -0.000000091 -0.000000249 7 1 -0.000000233 -0.000000174 -0.000000122 8 1 -0.000000303 0.000000087 -0.000000663 ------------------------------------------------------------------- Cartesian Forces: Max 0.002307843 RMS 0.000917449 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001485847 RMS 0.000437917 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 146 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.71D-06 DEPred=-2.71D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.94D-02 DXNew= 5.0454D-01 5.8299D-02 Trust test= 1.00D+00 RLast= 1.94D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01384 0.05302 0.05370 0.05416 0.15981 Eigenvalues --- 0.16000 0.16000 0.16000 0.16112 0.16731 Eigenvalues --- 0.28279 0.34628 0.34636 0.34636 0.34636 Eigenvalues --- 0.34647 0.355681000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.38386210D-02 Quartic linear search produced a step of 0.00066. Iteration 1 RMS(Cart)= 0.00000729 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06476 -0.00000 -0.00000 -0.00000 -0.00000 2.06476 R2 2.89117 0.00000 0.00000 0.00000 0.00000 2.89118 R3 2.06553 -0.00000 0.00000 -0.00000 -0.00000 2.06553 R4 2.06378 -0.00000 -0.00000 -0.00000 -0.00000 2.06378 R5 2.06476 -0.00000 -0.00000 -0.00000 -0.00000 2.06476 R6 2.06553 -0.00000 0.00000 -0.00000 -0.00000 2.06553 R7 2.06378 -0.00000 -0.00000 -0.00000 -0.00000 2.06378 A1 1.94527 -0.00001 0.00000 -0.00001 -0.00001 1.94526 A2 1.86459 0.00051 0.00000 0.00000 0.00001 1.86460 A3 1.88696 -0.00049 -0.00000 0.00000 0.00000 1.88696 A4 1.93882 0.00027 0.00000 0.00000 0.00000 1.93883 A5 1.94842 -0.00027 -0.00000 0.00000 -0.00000 1.94842 A6 1.87610 0.00000 -0.00000 0.00001 0.00001 1.87611 A7 1.94528 -0.00001 0.00000 -0.00001 -0.00001 1.94527 A8 1.93883 0.00027 0.00000 0.00000 0.00000 1.93883 A9 1.94841 -0.00027 -0.00000 0.00000 -0.00000 1.94841 A10 1.86459 0.00051 0.00000 0.00000 0.00001 1.86460 A11 1.88696 -0.00049 -0.00000 0.00000 0.00000 1.88696 A12 1.87610 0.00000 -0.00000 0.00001 0.00001 1.87611 D1 1.26536 -0.00149 0.00000 0.00000 0.00000 1.26536 D2 -2.94063 -0.00068 0.00000 -0.00000 0.00000 -2.94063 D3 -0.84678 -0.00067 0.00000 0.00001 0.00001 -0.84677 D4 -2.94064 -0.00068 0.00000 -0.00000 0.00000 -2.94064 D5 -0.86344 0.00014 0.00001 -0.00001 -0.00000 -0.86344 D6 1.23041 0.00014 0.00001 0.00000 0.00001 1.23041 D7 -0.84679 -0.00067 0.00000 0.00001 0.00001 -0.84678 D8 1.23041 0.00014 0.00001 0.00000 0.00001 1.23042 D9 -2.95893 0.00015 0.00001 0.00001 0.00002 -2.95891 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000021 0.001800 YES RMS Displacement 0.000007 0.001200 YES Predicted change in Energy=-4.662962D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0926 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5299 -DE/DX = 0.0 ! ! R3 R(2,5) 1.093 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0921 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0926 -DE/DX = 0.0 ! ! R6 R(3,7) 1.093 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0921 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.4559 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.8332 -DE/DX = 0.0005 ! ! A3 A(1,2,6) 108.115 -DE/DX = -0.0005 ! ! A4 A(3,2,5) 111.0864 -DE/DX = 0.0003 ! ! A5 A(3,2,6) 111.6362 -DE/DX = -0.0003 ! ! A6 A(5,2,6) 107.4929 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.4563 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.0866 -DE/DX = 0.0003 ! ! A9 A(2,3,8) 111.636 -DE/DX = -0.0003 ! ! A10 A(4,3,7) 106.8332 -DE/DX = 0.0005 ! ! A11 A(4,3,8) 108.1147 -DE/DX = -0.0005 ! ! A12 A(7,3,8) 107.4927 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 72.4998 -DE/DX = -0.0015 ! ! D2 D(1,2,3,7) -168.4856 -DE/DX = -0.0007 ! ! D3 D(1,2,3,8) -48.5171 -DE/DX = -0.0007 ! ! D4 D(5,2,3,4) -168.486 -DE/DX = -0.0007 ! ! D5 D(5,2,3,7) -49.4714 -DE/DX = 0.0001 ! ! D6 D(5,2,3,8) 70.4971 -DE/DX = 0.0001 ! ! D7 D(6,2,3,4) -48.5172 -DE/DX = -0.0007 ! ! D8 D(6,2,3,7) 70.4973 -DE/DX = 0.0001 ! ! D9 D(6,2,3,8) -169.5342 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00074597 RMS(Int)= 0.00126598 Iteration 2 RMS(Cart)= 0.00000139 RMS(Int)= 0.00126598 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126598 Iteration 1 RMS(Cart)= 0.00043935 RMS(Int)= 0.00074526 Iteration 2 RMS(Cart)= 0.00025877 RMS(Int)= 0.00083059 Iteration 3 RMS(Cart)= 0.00015240 RMS(Int)= 0.00094598 Iteration 4 RMS(Cart)= 0.00008975 RMS(Int)= 0.00102917 Iteration 5 RMS(Cart)= 0.00005285 RMS(Int)= 0.00108216 Iteration 6 RMS(Cart)= 0.00003112 RMS(Int)= 0.00111454 Iteration 7 RMS(Cart)= 0.00001832 RMS(Int)= 0.00113397 Iteration 8 RMS(Cart)= 0.00001079 RMS(Int)= 0.00114554 Iteration 9 RMS(Cart)= 0.00000635 RMS(Int)= 0.00115239 Iteration 10 RMS(Cart)= 0.00000374 RMS(Int)= 0.00115644 Iteration 11 RMS(Cart)= 0.00000220 RMS(Int)= 0.00115882 Iteration 12 RMS(Cart)= 0.00000130 RMS(Int)= 0.00116023 Iteration 13 RMS(Cart)= 0.00000076 RMS(Int)= 0.00116106 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.063057 -0.598963 0.181388 2 6 0 0.007492 0.003879 1.089923 3 6 0 1.428121 -0.003876 1.657797 4 1 0 2.105512 0.598962 1.048239 5 1 0 -0.702140 -0.421491 1.804205 6 1 0 -0.328934 1.016258 0.856251 7 1 0 1.449849 0.421490 2.664429 8 1 0 1.832918 -1.016257 1.720418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092626 0.000000 3 C 2.181175 1.529944 0.000000 4 H 2.624718 2.181181 1.092626 0.000000 5 H 1.753128 1.093031 2.175742 3.081512 0.000000 6 H 1.770613 1.092106 2.184123 2.477402 1.762107 7 H 3.081510 2.175744 1.093031 1.753129 2.466102 8 H 2.477391 2.184120 1.092106 1.770611 2.605242 6 7 8 6 H 0.000000 7 H 2.605250 0.000000 8 H 3.090551 1.762105 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7590007 19.9554863 19.9017870 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1913995092 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000342 0.000898 -0.000854 Rot= 1.000000 -0.000075 0.000000 0.000187 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8579333456 A.U. after 6 cycles NFock= 6 Conv=0.29D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000468512 0.001784942 -0.001232818 2 6 -0.000523066 -0.002910796 0.001243562 3 6 -0.000478268 0.002910808 0.001261419 4 1 0.000510382 -0.001785003 -0.001216210 5 1 -0.000087752 0.000116645 0.000098894 6 1 0.000119699 -0.000079926 -0.000118499 7 1 -0.000004486 -0.000116588 0.000132042 8 1 -0.000005021 0.000079918 -0.000168390 ------------------------------------------------------------------- Cartesian Forces: Max 0.002910808 RMS 0.001128576 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001794703 RMS 0.000533076 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 147 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01383 0.05285 0.05370 0.05432 0.15982 Eigenvalues --- 0.16000 0.16000 0.16000 0.16113 0.16731 Eigenvalues --- 0.28279 0.34628 0.34636 0.34636 0.34636 Eigenvalues --- 0.34647 0.355681000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.45441823D-06 EMin= 1.38349379D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00278680 RMS(Int)= 0.00000620 Iteration 2 RMS(Cart)= 0.00000608 RMS(Int)= 0.00000135 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000135 Iteration 1 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06476 0.00001 0.00000 -0.00001 -0.00001 2.06475 R2 2.89118 0.00002 0.00000 0.00018 0.00018 2.89135 R3 2.06553 0.00008 0.00000 0.00001 0.00001 2.06554 R4 2.06378 -0.00009 0.00000 -0.00005 -0.00005 2.06374 R5 2.06476 0.00001 0.00000 -0.00001 -0.00001 2.06475 R6 2.06553 0.00008 0.00000 0.00001 0.00001 2.06554 R7 2.06378 -0.00009 0.00000 -0.00005 -0.00005 2.06374 A1 1.94528 0.00004 0.00000 0.00009 0.00008 1.94537 A2 1.86163 0.00061 0.00000 0.00251 0.00251 1.86414 A3 1.88984 -0.00061 0.00000 -0.00255 -0.00255 1.88729 A4 1.93726 0.00037 0.00000 0.00143 0.00143 1.93869 A5 1.94998 -0.00041 0.00000 -0.00135 -0.00135 1.94862 A6 1.87610 0.00002 0.00000 -0.00004 -0.00004 1.87605 A7 1.94529 0.00004 0.00000 0.00009 0.00008 1.94537 A8 1.93726 0.00037 0.00000 0.00143 0.00143 1.93869 A9 1.94997 -0.00041 0.00000 -0.00135 -0.00135 1.94862 A10 1.86163 0.00061 0.00000 0.00251 0.00251 1.86413 A11 1.88983 -0.00061 0.00000 -0.00255 -0.00255 1.88728 A12 1.87609 0.00002 0.00000 -0.00004 -0.00004 1.87605 D1 1.27409 -0.00179 0.00000 0.00000 0.00000 1.27409 D2 -2.93666 -0.00075 0.00000 0.00416 0.00416 -2.93250 D3 -0.84284 -0.00075 0.00000 0.00416 0.00416 -0.83868 D4 -2.93667 -0.00075 0.00000 0.00416 0.00416 -2.93251 D5 -0.86423 0.00029 0.00000 0.00831 0.00831 -0.85592 D6 1.22959 0.00029 0.00000 0.00832 0.00832 1.23791 D7 -0.84284 -0.00075 0.00000 0.00416 0.00416 -0.83868 D8 1.22959 0.00029 0.00000 0.00832 0.00832 1.23791 D9 -2.95977 0.00029 0.00000 0.00833 0.00832 -2.95145 Item Value Threshold Converged? Maximum Force 0.000129 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.006306 0.001800 NO RMS Displacement 0.002787 0.001200 NO Predicted change in Energy=-2.718930D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.062838 -0.600250 0.182307 2 6 0 0.007171 0.003021 1.090590 3 6 0 1.427894 -0.003018 1.658502 4 1 0 2.104720 0.600248 1.048754 5 1 0 -0.703827 -0.418700 1.805689 6 1 0 -0.327446 1.015076 0.853061 7 1 0 1.450049 0.418700 2.666667 8 1 0 1.834039 -1.015074 1.717081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092619 0.000000 3 C 2.181311 1.530037 0.000000 4 H 2.624926 2.181317 1.092619 0.000000 5 H 1.754764 1.093039 2.176853 3.082069 0.000000 6 H 1.768956 1.092082 2.183223 2.475037 1.762066 7 H 3.082066 2.176856 1.093039 1.754764 2.466111 8 H 2.475026 2.183221 1.092083 1.768954 2.608501 6 7 8 6 H 0.000000 7 H 2.608509 0.000000 8 H 3.088698 1.762064 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7623812 19.9481909 19.9045291 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1902314296 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000288 -0.000799 0.000720 Rot= 1.000000 0.000067 -0.000000 -0.000167 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8579360683 A.U. after 5 cycles NFock= 5 Conv=0.77D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000436771 0.001564559 -0.001072605 2 6 -0.000441834 -0.002381441 0.001071190 3 6 -0.000418286 0.002381447 0.001080542 4 1 0.000422934 -0.001564615 -0.001078272 5 1 0.000000297 0.000000222 0.000000225 6 1 0.000000686 -0.000000086 -0.000000262 7 1 -0.000000256 -0.000000168 -0.000000120 8 1 -0.000000313 0.000000081 -0.000000697 ------------------------------------------------------------------- Cartesian Forces: Max 0.002381447 RMS 0.000948824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001538113 RMS 0.000453309 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 147 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.72D-06 DEPred=-2.72D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.95D-02 DXNew= 5.0454D-01 5.8434D-02 Trust test= 1.00D+00 RLast= 1.95D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01382 0.05299 0.05370 0.05417 0.15981 Eigenvalues --- 0.16000 0.16000 0.16000 0.16113 0.16731 Eigenvalues --- 0.28279 0.34628 0.34636 0.34636 0.34636 Eigenvalues --- 0.34647 0.355681000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.38161969D-02 Quartic linear search produced a step of 0.00068. Iteration 1 RMS(Cart)= 0.00000757 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06475 -0.00000 -0.00000 -0.00000 -0.00000 2.06475 R2 2.89135 0.00000 0.00000 0.00000 0.00000 2.89135 R3 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R4 2.06374 -0.00000 -0.00000 -0.00000 -0.00000 2.06374 R5 2.06475 -0.00000 -0.00000 -0.00000 -0.00000 2.06475 R6 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R7 2.06374 -0.00000 -0.00000 -0.00000 -0.00000 2.06374 A1 1.94537 -0.00001 0.00000 -0.00001 -0.00001 1.94535 A2 1.86414 0.00052 0.00000 0.00000 0.00001 1.86414 A3 1.88729 -0.00051 -0.00000 0.00000 0.00000 1.88729 A4 1.93869 0.00028 0.00000 0.00000 0.00000 1.93869 A5 1.94862 -0.00027 -0.00000 0.00000 -0.00000 1.94862 A6 1.87605 0.00000 -0.00000 0.00001 0.00001 1.87606 A7 1.94537 -0.00001 0.00000 -0.00001 -0.00001 1.94536 A8 1.93869 0.00028 0.00000 0.00000 0.00000 1.93869 A9 1.94862 -0.00027 -0.00000 0.00000 -0.00000 1.94862 A10 1.86413 0.00052 0.00000 0.00000 0.00001 1.86414 A11 1.88728 -0.00051 -0.00000 0.00000 0.00000 1.88728 A12 1.87605 0.00000 -0.00000 0.00001 0.00001 1.87606 D1 1.27409 -0.00154 0.00000 0.00000 0.00000 1.27409 D2 -2.93250 -0.00070 0.00000 -0.00000 0.00000 -2.93250 D3 -0.83868 -0.00069 0.00000 0.00001 0.00001 -0.83867 D4 -2.93251 -0.00070 0.00000 -0.00000 0.00000 -2.93251 D5 -0.85592 0.00014 0.00001 -0.00001 -0.00000 -0.85592 D6 1.23791 0.00015 0.00001 0.00000 0.00001 1.23791 D7 -0.83868 -0.00069 0.00000 0.00001 0.00001 -0.83867 D8 1.23791 0.00015 0.00001 0.00000 0.00001 1.23792 D9 -2.95145 0.00015 0.00001 0.00001 0.00002 -2.95143 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000022 0.001800 YES RMS Displacement 0.000008 0.001200 YES Predicted change in Energy=-4.824617D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0926 -DE/DX = 0.0 ! ! R2 R(2,3) 1.53 -DE/DX = 0.0 ! ! R3 R(2,5) 1.093 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0921 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0926 -DE/DX = 0.0 ! ! R6 R(3,7) 1.093 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0921 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.4612 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.8071 -DE/DX = 0.0005 ! ! A3 A(1,2,6) 108.1336 -DE/DX = -0.0005 ! ! A4 A(3,2,5) 111.0786 -DE/DX = 0.0003 ! ! A5 A(3,2,6) 111.6478 -DE/DX = -0.0003 ! ! A6 A(5,2,6) 107.49 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.4617 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.0788 -DE/DX = 0.0003 ! ! A9 A(2,3,8) 111.6476 -DE/DX = -0.0003 ! ! A10 A(4,3,7) 106.807 -DE/DX = 0.0005 ! ! A11 A(4,3,8) 108.1333 -DE/DX = -0.0005 ! ! A12 A(7,3,8) 107.4898 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 72.9998 -DE/DX = -0.0015 ! ! D2 D(1,2,3,7) -168.0201 -DE/DX = -0.0007 ! ! D3 D(1,2,3,8) -48.0528 -DE/DX = -0.0007 ! ! D4 D(5,2,3,4) -168.0205 -DE/DX = -0.0007 ! ! D5 D(5,2,3,7) -49.0405 -DE/DX = 0.0001 ! ! D6 D(5,2,3,8) 70.9268 -DE/DX = 0.0001 ! ! D7 D(6,2,3,4) -48.0529 -DE/DX = -0.0007 ! ! D8 D(6,2,3,7) 70.9271 -DE/DX = 0.0001 ! ! D9 D(6,2,3,8) -169.1056 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00074673 RMS(Int)= 0.00126595 Iteration 2 RMS(Cart)= 0.00000138 RMS(Int)= 0.00126595 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126595 Iteration 1 RMS(Cart)= 0.00043978 RMS(Int)= 0.00074522 Iteration 2 RMS(Cart)= 0.00025902 RMS(Int)= 0.00083055 Iteration 3 RMS(Cart)= 0.00015254 RMS(Int)= 0.00094592 Iteration 4 RMS(Cart)= 0.00008982 RMS(Int)= 0.00102910 Iteration 5 RMS(Cart)= 0.00005289 RMS(Int)= 0.00108209 Iteration 6 RMS(Cart)= 0.00003114 RMS(Int)= 0.00111445 Iteration 7 RMS(Cart)= 0.00001834 RMS(Int)= 0.00113388 Iteration 8 RMS(Cart)= 0.00001080 RMS(Int)= 0.00114544 Iteration 9 RMS(Cart)= 0.00000636 RMS(Int)= 0.00115229 Iteration 10 RMS(Cart)= 0.00000374 RMS(Int)= 0.00115634 Iteration 11 RMS(Cart)= 0.00000220 RMS(Int)= 0.00115872 Iteration 12 RMS(Cart)= 0.00000130 RMS(Int)= 0.00116013 Iteration 13 RMS(Cart)= 0.00000076 RMS(Int)= 0.00116096 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.064222 -0.602340 0.183658 2 6 0 0.007501 0.003982 1.089773 3 6 0 1.428218 -0.003979 1.657682 4 1 0 2.104792 0.602338 1.050686 5 1 0 -0.702655 -0.417872 1.805629 6 1 0 -0.327584 1.015961 0.852580 7 1 0 1.449241 0.417872 2.665816 8 1 0 1.834471 -1.015960 1.716828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092619 0.000000 3 C 2.181321 1.530039 0.000000 4 H 2.628233 2.181327 1.092619 0.000000 5 H 1.752831 1.093038 2.175733 3.080995 0.000000 6 H 1.770795 1.092082 2.184332 2.475234 1.762061 7 H 3.080992 2.175736 1.093039 1.752831 2.463544 8 H 2.475222 2.184330 1.092082 1.770792 2.608180 6 7 8 6 H 0.000000 7 H 2.608188 0.000000 8 H 3.090325 1.762059 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7637097 19.9539653 19.8986644 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1902877005 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000344 0.000895 -0.000859 Rot= 1.000000 -0.000075 0.000000 0.000187 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8579001584 A.U. after 6 cycles NFock= 6 Conv=0.29D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000486377 0.001832168 -0.001276538 2 6 -0.000541722 -0.002982693 0.001287244 3 6 -0.000494865 0.002982704 0.001305927 4 1 0.000527576 -0.001832222 -0.001260192 5 1 -0.000087600 0.000117276 0.000098488 6 1 0.000119456 -0.000080475 -0.000118412 7 1 -0.000004319 -0.000117225 0.000131647 8 1 -0.000004903 0.000080468 -0.000168164 ------------------------------------------------------------------- Cartesian Forces: Max 0.002982704 RMS 0.001159597 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001846917 RMS 0.000548335 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 148 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01381 0.05282 0.05370 0.05433 0.15982 Eigenvalues --- 0.16000 0.16000 0.16000 0.16113 0.16731 Eigenvalues --- 0.28279 0.34628 0.34636 0.34636 0.34636 Eigenvalues --- 0.34647 0.355681000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.47107132D-06 EMin= 1.38125128D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00279446 RMS(Int)= 0.00000624 Iteration 2 RMS(Cart)= 0.00000611 RMS(Int)= 0.00000135 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000135 Iteration 1 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06475 0.00001 0.00000 -0.00001 -0.00001 2.06474 R2 2.89135 0.00002 0.00000 0.00018 0.00018 2.89154 R3 2.06554 0.00008 0.00000 0.00001 0.00001 2.06556 R4 2.06374 -0.00009 0.00000 -0.00004 -0.00004 2.06369 R5 2.06475 0.00001 0.00000 -0.00001 -0.00001 2.06474 R6 2.06554 0.00008 0.00000 0.00001 0.00001 2.06556 R7 2.06374 -0.00009 0.00000 -0.00005 -0.00005 2.06369 A1 1.94538 0.00004 0.00000 0.00009 0.00008 1.94546 A2 1.86117 0.00063 0.00000 0.00252 0.00251 1.86368 A3 1.89016 -0.00063 0.00000 -0.00255 -0.00256 1.88760 A4 1.93712 0.00038 0.00000 0.00143 0.00143 1.93856 A5 1.95018 -0.00042 0.00000 -0.00135 -0.00136 1.94882 A6 1.87605 0.00002 0.00000 -0.00005 -0.00005 1.87600 A7 1.94538 0.00004 0.00000 0.00009 0.00008 1.94547 A8 1.93713 0.00038 0.00000 0.00143 0.00143 1.93856 A9 1.95017 -0.00042 0.00000 -0.00135 -0.00136 1.94882 A10 1.86117 0.00063 0.00000 0.00252 0.00251 1.86368 A11 1.89015 -0.00063 0.00000 -0.00255 -0.00255 1.88760 A12 1.87604 0.00002 0.00000 -0.00005 -0.00005 1.87600 D1 1.28281 -0.00185 0.00000 0.00000 0.00000 1.28281 D2 -2.92854 -0.00078 0.00000 0.00417 0.00417 -2.92437 D3 -0.83474 -0.00078 0.00000 0.00417 0.00417 -0.83057 D4 -2.92855 -0.00078 0.00000 0.00417 0.00417 -2.92438 D5 -0.85671 0.00030 0.00000 0.00833 0.00833 -0.84838 D6 1.23709 0.00029 0.00000 0.00834 0.00834 1.24543 D7 -0.83474 -0.00078 0.00000 0.00417 0.00417 -0.83057 D8 1.23709 0.00029 0.00000 0.00834 0.00834 1.24543 D9 -2.95229 0.00029 0.00000 0.00835 0.00834 -2.94395 Item Value Threshold Converged? Maximum Force 0.000129 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.006315 0.001800 NO RMS Displacement 0.002795 0.001200 NO Predicted change in Energy=-2.726981D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.064005 -0.603625 0.184583 2 6 0 0.007176 0.003125 1.090446 3 6 0 1.427989 -0.003122 1.658393 4 1 0 2.103997 0.603624 1.051207 5 1 0 -0.704350 -0.415066 1.807102 6 1 0 -0.326094 1.014762 0.849384 7 1 0 1.449453 0.415065 2.668051 8 1 0 1.835594 -1.014761 1.713486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092612 0.000000 3 C 2.181460 1.530135 0.000000 4 H 2.628444 2.181466 1.092612 0.000000 5 H 1.754470 1.093046 2.176852 3.081544 0.000000 6 H 1.769133 1.092058 2.183436 2.472875 1.762018 7 H 3.081542 2.176855 1.093046 1.754470 2.463578 8 H 2.472863 2.183434 1.092058 1.769131 2.611458 6 7 8 6 H 0.000000 7 H 2.611466 0.000000 8 H 3.088452 1.762016 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7672192 19.9465616 19.9013461 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1890764914 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000290 -0.000798 0.000726 Rot= 1.000000 0.000067 -0.000000 -0.000167 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8579028893 A.U. after 5 cycles NFock= 5 Conv=0.79D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000454174 0.001611605 -0.001114929 2 6 -0.000459463 -0.002453183 0.001113438 3 6 -0.000434638 0.002453189 0.001123304 4 1 0.000439500 -0.001611653 -0.001120924 5 1 0.000000313 0.000000210 0.000000237 6 1 0.000000714 -0.000000080 -0.000000275 7 1 -0.000000279 -0.000000163 -0.000000118 8 1 -0.000000322 0.000000076 -0.000000731 ------------------------------------------------------------------- Cartesian Forces: Max 0.002453189 RMS 0.000979615 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001589537 RMS 0.000468451 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 148 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.73D-06 DEPred=-2.73D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.95D-02 DXNew= 5.0454D-01 5.8574D-02 Trust test= 1.00D+00 RLast= 1.95D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01379 0.05297 0.05369 0.05419 0.15981 Eigenvalues --- 0.16000 0.16000 0.16000 0.16114 0.16731 Eigenvalues --- 0.28278 0.34628 0.34636 0.34636 0.34636 Eigenvalues --- 0.34647 0.355691000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.37929794D-02 Quartic linear search produced a step of 0.00069. Iteration 1 RMS(Cart)= 0.00000784 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06474 -0.00000 -0.00000 -0.00000 -0.00000 2.06474 R2 2.89154 0.00000 0.00000 0.00000 0.00000 2.89154 R3 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R4 2.06369 -0.00000 -0.00000 -0.00000 -0.00000 2.06369 R5 2.06474 -0.00000 -0.00000 -0.00000 -0.00000 2.06474 R6 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R7 2.06369 -0.00000 -0.00000 -0.00000 -0.00000 2.06369 A1 1.94546 -0.00001 0.00000 -0.00001 -0.00001 1.94545 A2 1.86368 0.00054 0.00000 0.00000 0.00001 1.86369 A3 1.88760 -0.00052 -0.00000 0.00000 0.00000 1.88760 A4 1.93856 0.00029 0.00000 0.00000 0.00000 1.93856 A5 1.94882 -0.00028 -0.00000 -0.00000 -0.00000 1.94882 A6 1.87600 0.00000 -0.00000 0.00001 0.00001 1.87601 A7 1.94547 -0.00001 0.00000 -0.00001 -0.00001 1.94545 A8 1.93856 0.00029 0.00000 0.00000 0.00000 1.93856 A9 1.94882 -0.00028 -0.00000 -0.00000 -0.00000 1.94882 A10 1.86368 0.00054 0.00000 0.00000 0.00001 1.86369 A11 1.88760 -0.00052 -0.00000 0.00000 0.00000 1.88760 A12 1.87600 0.00000 -0.00000 0.00001 0.00001 1.87600 D1 1.28281 -0.00159 0.00000 0.00000 0.00000 1.28282 D2 -2.92437 -0.00072 0.00000 -0.00000 0.00000 -2.92437 D3 -0.83057 -0.00072 0.00000 0.00001 0.00001 -0.83056 D4 -2.92438 -0.00072 0.00000 -0.00000 0.00000 -2.92438 D5 -0.84838 0.00014 0.00001 -0.00001 -0.00000 -0.84838 D6 1.24543 0.00015 0.00001 0.00000 0.00001 1.24544 D7 -0.83057 -0.00072 0.00000 0.00001 0.00001 -0.83056 D8 1.24543 0.00015 0.00001 0.00000 0.00001 1.24544 D9 -2.94395 0.00016 0.00001 0.00001 0.00002 -2.94393 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000022 0.001800 YES RMS Displacement 0.000008 0.001200 YES Predicted change in Energy=-4.983291D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0926 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5301 -DE/DX = 0.0 ! ! R3 R(2,5) 1.093 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0921 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0926 -DE/DX = 0.0 ! ! R6 R(3,7) 1.093 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0921 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.4667 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.7812 -DE/DX = 0.0005 ! ! A3 A(1,2,6) 108.1517 -DE/DX = -0.0005 ! ! A4 A(3,2,5) 111.0711 -DE/DX = 0.0003 ! ! A5 A(3,2,6) 111.6594 -DE/DX = -0.0003 ! ! A6 A(5,2,6) 107.487 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.4671 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.0713 -DE/DX = 0.0003 ! ! A9 A(2,3,8) 111.6592 -DE/DX = -0.0003 ! ! A10 A(4,3,7) 106.7812 -DE/DX = 0.0005 ! ! A11 A(4,3,8) 108.1514 -DE/DX = -0.0005 ! ! A12 A(7,3,8) 107.4867 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 73.4998 -DE/DX = -0.0016 ! ! D2 D(1,2,3,7) -167.5541 -DE/DX = -0.0007 ! ! D3 D(1,2,3,8) -47.5879 -DE/DX = -0.0007 ! ! D4 D(5,2,3,4) -167.5545 -DE/DX = -0.0007 ! ! D5 D(5,2,3,7) -48.6085 -DE/DX = 0.0001 ! ! D6 D(5,2,3,8) 71.3577 -DE/DX = 0.0002 ! ! D7 D(6,2,3,4) -47.588 -DE/DX = -0.0007 ! ! D8 D(6,2,3,7) 71.358 -DE/DX = 0.0002 ! ! D9 D(6,2,3,8) -168.6758 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00074749 RMS(Int)= 0.00126593 Iteration 2 RMS(Cart)= 0.00000138 RMS(Int)= 0.00126593 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126593 Iteration 1 RMS(Cart)= 0.00044021 RMS(Int)= 0.00074518 Iteration 2 RMS(Cart)= 0.00025926 RMS(Int)= 0.00083050 Iteration 3 RMS(Cart)= 0.00015267 RMS(Int)= 0.00094586 Iteration 4 RMS(Cart)= 0.00008990 RMS(Int)= 0.00102903 Iteration 5 RMS(Cart)= 0.00005293 RMS(Int)= 0.00108200 Iteration 6 RMS(Cart)= 0.00003117 RMS(Int)= 0.00111437 Iteration 7 RMS(Cart)= 0.00001835 RMS(Int)= 0.00113379 Iteration 8 RMS(Cart)= 0.00001080 RMS(Int)= 0.00114535 Iteration 9 RMS(Cart)= 0.00000636 RMS(Int)= 0.00115219 Iteration 10 RMS(Cart)= 0.00000375 RMS(Int)= 0.00115624 Iteration 11 RMS(Cart)= 0.00000221 RMS(Int)= 0.00115862 Iteration 12 RMS(Cart)= 0.00000130 RMS(Int)= 0.00116003 Iteration 13 RMS(Cart)= 0.00000076 RMS(Int)= 0.00116086 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.065395 -0.605708 0.185942 2 6 0 0.007508 0.004083 1.089624 3 6 0 1.428315 -0.004080 1.657569 4 1 0 2.104067 0.605706 1.053150 5 1 0 -0.703171 -0.414241 1.807041 6 1 0 -0.326236 1.015645 0.848899 7 1 0 1.448641 0.414240 2.667194 8 1 0 1.836031 -1.015644 1.713232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092612 0.000000 3 C 2.181470 1.530137 0.000000 4 H 2.631755 2.181476 1.092612 0.000000 5 H 1.752535 1.093045 2.175731 3.080459 0.000000 6 H 1.770970 1.092058 2.184545 2.473083 1.762013 7 H 3.080456 2.175734 1.093046 1.752536 2.461004 8 H 2.473071 2.184542 1.092058 1.770968 2.611136 6 7 8 6 H 0.000000 7 H 2.611144 0.000000 8 H 3.090081 1.762011 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7685810 19.9523504 19.8954698 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1891357919 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000346 0.000892 -0.000864 Rot= 1.000000 -0.000074 0.000000 0.000186 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8578658910 A.U. after 6 cycles NFock= 6 Conv=0.29D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000504173 0.001878157 -0.001320064 2 6 -0.000560301 -0.003052706 0.001330743 3 6 -0.000511392 0.003052715 0.001350250 4 1 0.000544686 -0.001878201 -0.001303985 5 1 -0.000087445 0.000117908 0.000098076 6 1 0.000119212 -0.000081026 -0.000118329 7 1 -0.000004151 -0.000117865 0.000131247 8 1 -0.000004782 0.000081019 -0.000167939 ------------------------------------------------------------------- Cartesian Forces: Max 0.003052715 RMS 0.001190035 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001898286 RMS 0.000563351 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 149 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01379 0.05280 0.05370 0.05435 0.15981 Eigenvalues --- 0.16000 0.16000 0.16000 0.16114 0.16730 Eigenvalues --- 0.28278 0.34628 0.34636 0.34636 0.34636 Eigenvalues --- 0.34647 0.355691000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.48832486D-06 EMin= 1.37892958D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00280238 RMS(Int)= 0.00000627 Iteration 2 RMS(Cart)= 0.00000614 RMS(Int)= 0.00000136 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000136 Iteration 1 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06474 0.00001 0.00000 -0.00002 -0.00002 2.06472 R2 2.89154 0.00002 0.00000 0.00019 0.00019 2.89173 R3 2.06556 0.00008 0.00000 0.00001 0.00001 2.06557 R4 2.06369 -0.00009 0.00000 -0.00004 -0.00004 2.06365 R5 2.06474 0.00001 0.00000 -0.00002 -0.00002 2.06472 R6 2.06556 0.00008 0.00000 0.00001 0.00001 2.06557 R7 2.06369 -0.00009 0.00000 -0.00004 -0.00004 2.06365 A1 1.94547 0.00004 0.00000 0.00009 0.00009 1.94556 A2 1.86072 0.00065 0.00000 0.00252 0.00252 1.86324 A3 1.89047 -0.00065 0.00000 -0.00256 -0.00256 1.88791 A4 1.93699 0.00039 0.00000 0.00144 0.00144 1.93843 A5 1.95038 -0.00042 0.00000 -0.00135 -0.00136 1.94903 A6 1.87599 0.00002 0.00000 -0.00005 -0.00005 1.87595 A7 1.94548 0.00004 0.00000 0.00009 0.00009 1.94556 A8 1.93700 0.00039 0.00000 0.00144 0.00144 1.93843 A9 1.95038 -0.00042 0.00000 -0.00135 -0.00136 1.94902 A10 1.86072 0.00065 0.00000 0.00252 0.00252 1.86324 A11 1.89047 -0.00065 0.00000 -0.00256 -0.00256 1.88791 A12 1.87599 0.00002 0.00000 -0.00005 -0.00005 1.87594 D1 1.29154 -0.00190 0.00000 0.00000 0.00000 1.29154 D2 -2.92040 -0.00080 0.00000 0.00418 0.00418 -2.91623 D3 -0.82663 -0.00080 0.00000 0.00418 0.00418 -0.82244 D4 -2.92041 -0.00080 0.00000 0.00418 0.00418 -2.91623 D5 -0.84917 0.00030 0.00000 0.00835 0.00835 -0.84082 D6 1.24461 0.00030 0.00000 0.00836 0.00836 1.25297 D7 -0.82663 -0.00080 0.00000 0.00418 0.00418 -0.82244 D8 1.24461 0.00030 0.00000 0.00836 0.00836 1.25297 D9 -2.94479 0.00030 0.00000 0.00837 0.00837 -2.93643 Item Value Threshold Converged? Maximum Force 0.000129 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.006323 0.001800 NO RMS Displacement 0.002803 0.001200 NO Predicted change in Energy=-2.735337D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.065179 -0.606992 0.186874 2 6 0 0.007180 0.003226 1.090301 3 6 0 1.428087 -0.003223 1.658286 4 1 0 2.103268 0.606990 1.053676 5 1 0 -0.704872 -0.411418 1.808503 6 1 0 -0.324744 1.014431 0.845699 7 1 0 1.448866 0.411417 2.669426 8 1 0 1.837156 -1.014429 1.709886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092604 0.000000 3 C 2.181613 1.530237 0.000000 4 H 2.631970 2.181619 1.092604 0.000000 5 H 1.754178 1.093052 2.176856 3.081002 0.000000 6 H 1.769304 1.092034 2.183651 2.470730 1.761969 7 H 3.081000 2.176859 1.093052 1.754178 2.461064 8 H 2.470719 2.183649 1.092034 1.769302 2.614432 6 7 8 6 H 0.000000 7 H 2.614441 0.000000 8 H 3.088188 1.761966 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7722178 19.9448392 19.8980923 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1878819242 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000293 -0.000798 0.000732 Rot= 1.000000 0.000067 -0.000000 -0.000167 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8578686304 A.U. after 5 cycles NFock= 5 Conv=0.81D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000471492 0.001657394 -0.001157035 2 6 -0.000477006 -0.002523020 0.001155465 3 6 -0.000450901 0.002523026 0.001165847 4 1 0.000455977 -0.001657435 -0.001163357 5 1 0.000000329 0.000000197 0.000000248 6 1 0.000000742 -0.000000076 -0.000000287 7 1 -0.000000303 -0.000000159 -0.000000115 8 1 -0.000000330 0.000000072 -0.000000766 ------------------------------------------------------------------- Cartesian Forces: Max 0.002523026 RMS 0.001009803 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001640087 RMS 0.000483335 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 149 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.74D-06 DEPred=-2.74D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.96D-02 DXNew= 5.0454D-01 5.8720D-02 Trust test= 1.00D+00 RLast= 1.96D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01377 0.05294 0.05369 0.05420 0.15980 Eigenvalues --- 0.16000 0.16000 0.16000 0.16115 0.16730 Eigenvalues --- 0.28278 0.34627 0.34636 0.34636 0.34636 Eigenvalues --- 0.34647 0.355691000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.37689825D-02 Quartic linear search produced a step of 0.00071. Iteration 1 RMS(Cart)= 0.00000812 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06472 -0.00000 -0.00000 -0.00000 -0.00000 2.06472 R2 2.89173 0.00000 0.00000 0.00000 0.00000 2.89173 R3 2.06557 -0.00000 0.00000 -0.00000 -0.00000 2.06557 R4 2.06365 -0.00000 -0.00000 -0.00000 -0.00000 2.06364 R5 2.06472 -0.00000 -0.00000 -0.00000 -0.00000 2.06472 R6 2.06557 -0.00000 0.00000 -0.00000 -0.00000 2.06557 R7 2.06365 -0.00000 -0.00000 -0.00000 -0.00000 2.06365 A1 1.94556 -0.00001 0.00000 -0.00002 -0.00002 1.94554 A2 1.86324 0.00056 0.00000 0.00000 0.00001 1.86324 A3 1.88791 -0.00054 -0.00000 0.00000 0.00000 1.88791 A4 1.93843 0.00029 0.00000 0.00000 0.00000 1.93843 A5 1.94903 -0.00029 -0.00000 -0.00000 -0.00000 1.94902 A6 1.87595 0.00000 -0.00000 0.00001 0.00001 1.87595 A7 1.94556 -0.00001 0.00000 -0.00002 -0.00002 1.94555 A8 1.93843 0.00029 0.00000 0.00000 0.00000 1.93844 A9 1.94902 -0.00029 -0.00000 -0.00000 -0.00000 1.94902 A10 1.86324 0.00056 0.00000 0.00000 0.00001 1.86324 A11 1.88791 -0.00054 -0.00000 0.00000 0.00000 1.88791 A12 1.87594 0.00000 -0.00000 0.00001 0.00001 1.87595 D1 1.29154 -0.00164 0.00000 0.00000 0.00000 1.29154 D2 -2.91623 -0.00075 0.00000 -0.00000 0.00000 -2.91623 D3 -0.82244 -0.00074 0.00000 0.00001 0.00001 -0.82243 D4 -2.91623 -0.00075 0.00000 -0.00000 0.00000 -2.91623 D5 -0.84082 0.00015 0.00001 -0.00001 -0.00000 -0.84082 D6 1.25297 0.00016 0.00001 0.00000 0.00001 1.25298 D7 -0.82244 -0.00074 0.00000 0.00001 0.00001 -0.82243 D8 1.25297 0.00016 0.00001 0.00000 0.00001 1.25298 D9 -2.93643 0.00016 0.00001 0.00001 0.00002 -2.93641 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000023 0.001800 YES RMS Displacement 0.000008 0.001200 YES Predicted change in Energy=-5.138880D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0926 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5302 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0931 -DE/DX = 0.0 ! ! R4 R(2,6) 1.092 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0926 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0931 -DE/DX = 0.0 ! ! R7 R(3,8) 1.092 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.4721 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.7556 -DE/DX = 0.0006 ! ! A3 A(1,2,6) 108.1693 -DE/DX = -0.0005 ! ! A4 A(3,2,5) 111.0639 -DE/DX = 0.0003 ! ! A5 A(3,2,6) 111.6709 -DE/DX = -0.0003 ! ! A6 A(5,2,6) 107.4839 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.4726 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.0641 -DE/DX = 0.0003 ! ! A9 A(2,3,8) 111.6707 -DE/DX = -0.0003 ! ! A10 A(4,3,7) 106.7556 -DE/DX = 0.0006 ! ! A11 A(4,3,8) 108.169 -DE/DX = -0.0005 ! ! A12 A(7,3,8) 107.4836 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 73.9998 -DE/DX = -0.0016 ! ! D2 D(1,2,3,7) -167.0875 -DE/DX = -0.0007 ! ! D3 D(1,2,3,8) -47.1224 -DE/DX = -0.0007 ! ! D4 D(5,2,3,4) -167.0879 -DE/DX = -0.0007 ! ! D5 D(5,2,3,7) -48.1753 -DE/DX = 0.0001 ! ! D6 D(5,2,3,8) 71.7898 -DE/DX = 0.0002 ! ! D7 D(6,2,3,4) -47.1225 -DE/DX = -0.0007 ! ! D8 D(6,2,3,7) 71.7901 -DE/DX = 0.0002 ! ! D9 D(6,2,3,8) -168.2448 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00074825 RMS(Int)= 0.00126590 Iteration 2 RMS(Cart)= 0.00000138 RMS(Int)= 0.00126590 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126590 Iteration 1 RMS(Cart)= 0.00044064 RMS(Int)= 0.00074513 Iteration 2 RMS(Cart)= 0.00025950 RMS(Int)= 0.00083045 Iteration 3 RMS(Cart)= 0.00015281 RMS(Int)= 0.00094580 Iteration 4 RMS(Cart)= 0.00008998 RMS(Int)= 0.00102896 Iteration 5 RMS(Cart)= 0.00005298 RMS(Int)= 0.00108192 Iteration 6 RMS(Cart)= 0.00003119 RMS(Int)= 0.00111428 Iteration 7 RMS(Cart)= 0.00001836 RMS(Int)= 0.00113370 Iteration 8 RMS(Cart)= 0.00001081 RMS(Int)= 0.00114525 Iteration 9 RMS(Cart)= 0.00000637 RMS(Int)= 0.00115209 Iteration 10 RMS(Cart)= 0.00000375 RMS(Int)= 0.00115613 Iteration 11 RMS(Cart)= 0.00000221 RMS(Int)= 0.00115852 Iteration 12 RMS(Cart)= 0.00000130 RMS(Int)= 0.00115992 Iteration 13 RMS(Cart)= 0.00000076 RMS(Int)= 0.00116075 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.066575 -0.609067 0.188242 2 6 0 0.007514 0.004182 1.089475 3 6 0 1.428414 -0.004179 1.657457 4 1 0 2.103337 0.609065 1.055629 5 1 0 -0.703687 -0.410596 1.808443 6 1 0 -0.324889 1.015310 0.845210 7 1 0 1.448049 0.410596 2.668565 8 1 0 1.837598 -1.015309 1.709631 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092604 0.000000 3 C 2.181622 1.530239 0.000000 4 H 2.635285 2.181628 1.092605 0.000000 5 H 1.752242 1.093052 2.175736 3.079905 0.000000 6 H 1.771140 1.092034 2.184760 2.470949 1.761964 7 H 3.079903 2.175739 1.093052 1.752242 2.458482 8 H 2.470938 2.184757 1.092034 1.771137 2.614109 6 7 8 6 H 0.000000 7 H 2.614118 0.000000 8 H 3.089820 1.761961 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7736122 19.9506418 19.8922051 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1879442416 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000348 0.000889 -0.000869 Rot= 1.000000 -0.000074 0.000000 0.000186 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8578305626 A.U. after 6 cycles NFock= 6 Conv=0.29D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000521883 0.001922880 -0.001363360 2 6 -0.000578785 -0.003120792 0.001374025 3 6 -0.000527837 0.003120800 0.001394351 4 1 0.000561699 -0.001922916 -0.001347552 5 1 -0.000087288 0.000118541 0.000097659 6 1 0.000118966 -0.000081578 -0.000118248 7 1 -0.000003981 -0.000118506 0.000130842 8 1 -0.000004657 0.000081572 -0.000167717 ------------------------------------------------------------------- Cartesian Forces: Max 0.003120800 RMS 0.001219871 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001948777 RMS 0.000578115 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 150 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01377 0.05277 0.05369 0.05436 0.15981 Eigenvalues --- 0.16000 0.16000 0.16000 0.16115 0.16730 Eigenvalues --- 0.28278 0.34627 0.34636 0.34636 0.34636 Eigenvalues --- 0.34647 0.355691000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.50617841D-06 EMin= 1.37653005D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00281057 RMS(Int)= 0.00000631 Iteration 2 RMS(Cart)= 0.00000618 RMS(Int)= 0.00000137 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000137 Iteration 1 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06472 0.00001 0.00000 -0.00002 -0.00002 2.06471 R2 2.89173 0.00002 0.00000 0.00019 0.00019 2.89193 R3 2.06557 0.00008 0.00000 0.00001 0.00001 2.06558 R4 2.06364 -0.00009 0.00000 -0.00004 -0.00004 2.06360 R5 2.06472 0.00001 0.00000 -0.00002 -0.00002 2.06471 R6 2.06557 0.00008 0.00000 0.00001 0.00001 2.06558 R7 2.06365 -0.00009 0.00000 -0.00004 -0.00004 2.06360 A1 1.94557 0.00004 0.00000 0.00009 0.00009 1.94565 A2 1.86027 0.00067 0.00000 0.00253 0.00252 1.86280 A3 1.89078 -0.00066 0.00000 -0.00257 -0.00257 1.88821 A4 1.93687 0.00040 0.00000 0.00144 0.00144 1.93831 A5 1.95058 -0.00043 0.00000 -0.00136 -0.00136 1.94923 A6 1.87594 0.00002 0.00000 -0.00005 -0.00005 1.87589 A7 1.94557 0.00004 0.00000 0.00009 0.00009 1.94566 A8 1.93687 0.00040 0.00000 0.00145 0.00144 1.93831 A9 1.95058 -0.00043 0.00000 -0.00136 -0.00136 1.94922 A10 1.86027 0.00067 0.00000 0.00253 0.00252 1.86279 A11 1.89077 -0.00066 0.00000 -0.00257 -0.00257 1.88820 A12 1.87594 0.00002 0.00000 -0.00005 -0.00005 1.87589 D1 1.30027 -0.00195 0.00000 0.00000 0.00000 1.30027 D2 -2.91226 -0.00082 0.00000 0.00419 0.00419 -2.90807 D3 -0.81850 -0.00082 0.00000 0.00420 0.00420 -0.81431 D4 -2.91227 -0.00082 0.00000 0.00419 0.00419 -2.90808 D5 -0.84161 0.00031 0.00000 0.00837 0.00837 -0.83324 D6 1.25215 0.00030 0.00000 0.00838 0.00838 1.26053 D7 -0.81850 -0.00082 0.00000 0.00420 0.00420 -0.81431 D8 1.25216 0.00030 0.00000 0.00838 0.00838 1.26054 D9 -2.93727 0.00030 0.00000 0.00839 0.00839 -2.92888 Item Value Threshold Converged? Maximum Force 0.000130 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.006332 0.001800 NO RMS Displacement 0.002811 0.001200 NO Predicted change in Energy=-2.743997D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.066361 -0.610350 0.189180 2 6 0 0.007181 0.003325 1.090157 3 6 0 1.428185 -0.003322 1.658181 4 1 0 2.102535 0.610348 1.056161 5 1 0 -0.705395 -0.407757 1.809894 6 1 0 -0.323396 1.014080 0.842005 7 1 0 1.448287 0.407756 2.670794 8 1 0 1.838725 -1.014079 1.706280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092596 0.000000 3 C 2.181768 1.530342 0.000000 4 H 2.635502 2.181775 1.092596 0.000000 5 H 1.753888 1.093058 2.176867 3.080442 0.000000 6 H 1.769469 1.092010 2.183869 2.468603 1.761918 7 H 3.080440 2.176870 1.093058 1.753888 2.458568 8 H 2.468592 2.183867 1.092010 1.769467 2.617425 6 7 8 6 H 0.000000 7 H 2.617433 0.000000 8 H 3.087907 1.761915 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7773748 19.9430240 19.8947694 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1866481910 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000295 -0.000797 0.000738 Rot= 1.000000 0.000067 -0.000000 -0.000166 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8578333108 A.U. after 5 cycles NFock= 5 Conv=0.83D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000488710 0.001701900 -0.001198885 2 6 -0.000494448 -0.002590912 0.001197238 3 6 -0.000467061 0.002590919 0.001208135 4 1 0.000472352 -0.001701934 -0.001205536 5 1 0.000000345 0.000000183 0.000000260 6 1 0.000000769 -0.000000072 -0.000000299 7 1 -0.000000328 -0.000000154 -0.000000113 8 1 -0.000000339 0.000000069 -0.000000800 ------------------------------------------------------------------- Cartesian Forces: Max 0.002590919 RMS 0.001039369 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001689731 RMS 0.000497950 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 150 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.75D-06 DEPred=-2.74D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.96D-02 DXNew= 5.0454D-01 5.8870D-02 Trust test= 1.00D+00 RLast= 1.96D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01374 0.05292 0.05368 0.05421 0.15980 Eigenvalues --- 0.16000 0.16000 0.16000 0.16116 0.16730 Eigenvalues --- 0.28277 0.34627 0.34636 0.34636 0.34636 Eigenvalues --- 0.34647 0.355691000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.37442213D-02 Quartic linear search produced a step of 0.00073. Iteration 1 RMS(Cart)= 0.00000839 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06471 -0.00000 -0.00000 -0.00000 -0.00000 2.06471 R2 2.89193 0.00000 0.00000 0.00000 0.00000 2.89193 R3 2.06558 -0.00000 0.00000 -0.00000 -0.00000 2.06558 R4 2.06360 -0.00000 -0.00000 -0.00000 -0.00000 2.06360 R5 2.06471 -0.00000 -0.00000 -0.00000 -0.00000 2.06471 R6 2.06558 -0.00000 0.00000 -0.00000 -0.00000 2.06558 R7 2.06360 -0.00000 -0.00000 -0.00000 -0.00000 2.06360 A1 1.94565 -0.00001 0.00000 -0.00002 -0.00002 1.94564 A2 1.86280 0.00058 0.00000 0.00000 0.00001 1.86280 A3 1.88821 -0.00055 -0.00000 0.00000 0.00000 1.88821 A4 1.93831 0.00030 0.00000 0.00000 0.00000 1.93831 A5 1.94923 -0.00030 -0.00000 -0.00000 -0.00000 1.94923 A6 1.87589 0.00000 -0.00000 0.00001 0.00001 1.87590 A7 1.94566 -0.00001 0.00000 -0.00002 -0.00002 1.94565 A8 1.93831 0.00030 0.00000 0.00000 0.00000 1.93832 A9 1.94922 -0.00030 -0.00000 -0.00000 -0.00000 1.94922 A10 1.86279 0.00058 0.00000 0.00000 0.00001 1.86280 A11 1.88820 -0.00055 -0.00000 0.00000 0.00000 1.88821 A12 1.87589 0.00000 -0.00000 0.00001 0.00001 1.87589 D1 1.30027 -0.00169 0.00000 0.00000 0.00000 1.30027 D2 -2.90807 -0.00077 0.00000 -0.00000 -0.00000 -2.90807 D3 -0.81431 -0.00076 0.00000 0.00001 0.00001 -0.81430 D4 -2.90808 -0.00077 0.00000 -0.00000 0.00000 -2.90808 D5 -0.83324 0.00015 0.00001 -0.00001 -0.00000 -0.83324 D6 1.26053 0.00016 0.00001 0.00000 0.00001 1.26054 D7 -0.81431 -0.00076 0.00000 0.00001 0.00001 -0.81430 D8 1.26054 0.00016 0.00001 0.00000 0.00001 1.26055 D9 -2.92888 0.00017 0.00001 0.00001 0.00002 -2.92886 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000024 0.001800 YES RMS Displacement 0.000008 0.001200 YES Predicted change in Energy=-5.291280D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0926 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5303 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0931 -DE/DX = 0.0 ! ! R4 R(2,6) 1.092 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0926 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0931 -DE/DX = 0.0 ! ! R7 R(3,8) 1.092 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.4777 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.7303 -DE/DX = 0.0006 ! ! A3 A(1,2,6) 108.1863 -DE/DX = -0.0006 ! ! A4 A(3,2,5) 111.057 -DE/DX = 0.0003 ! ! A5 A(3,2,6) 111.6824 -DE/DX = -0.0003 ! ! A6 A(5,2,6) 107.4806 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.4782 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.0572 -DE/DX = 0.0003 ! ! A9 A(2,3,8) 111.6822 -DE/DX = -0.0003 ! ! A10 A(4,3,7) 106.7303 -DE/DX = 0.0006 ! ! A11 A(4,3,8) 108.1861 -DE/DX = -0.0006 ! ! A12 A(7,3,8) 107.4804 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 74.4998 -DE/DX = -0.0017 ! ! D2 D(1,2,3,7) -166.6203 -DE/DX = -0.0008 ! ! D3 D(1,2,3,8) -46.6563 -DE/DX = -0.0008 ! ! D4 D(5,2,3,4) -166.6207 -DE/DX = -0.0008 ! ! D5 D(5,2,3,7) -47.7409 -DE/DX = 0.0002 ! ! D6 D(5,2,3,8) 72.2231 -DE/DX = 0.0002 ! ! D7 D(6,2,3,4) -46.6564 -DE/DX = -0.0008 ! ! D8 D(6,2,3,7) 72.2235 -DE/DX = 0.0002 ! ! D9 D(6,2,3,8) -167.8125 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00074901 RMS(Int)= 0.00126587 Iteration 2 RMS(Cart)= 0.00000138 RMS(Int)= 0.00126587 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126587 Iteration 1 RMS(Cart)= 0.00044107 RMS(Int)= 0.00074508 Iteration 2 RMS(Cart)= 0.00025974 RMS(Int)= 0.00083040 Iteration 3 RMS(Cart)= 0.00015295 RMS(Int)= 0.00094574 Iteration 4 RMS(Cart)= 0.00009005 RMS(Int)= 0.00102889 Iteration 5 RMS(Cart)= 0.00005302 RMS(Int)= 0.00108184 Iteration 6 RMS(Cart)= 0.00003122 RMS(Int)= 0.00111419 Iteration 7 RMS(Cart)= 0.00001838 RMS(Int)= 0.00113360 Iteration 8 RMS(Cart)= 0.00001082 RMS(Int)= 0.00114515 Iteration 9 RMS(Cart)= 0.00000637 RMS(Int)= 0.00115199 Iteration 10 RMS(Cart)= 0.00000375 RMS(Int)= 0.00115603 Iteration 11 RMS(Cart)= 0.00000221 RMS(Int)= 0.00115841 Iteration 12 RMS(Cart)= 0.00000130 RMS(Int)= 0.00115982 Iteration 13 RMS(Cart)= 0.00000077 RMS(Int)= 0.00116065 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.067763 -0.612418 0.190556 2 6 0 0.007517 0.004278 1.089326 3 6 0 1.428514 -0.004275 1.657347 4 1 0 2.102601 0.612416 1.058125 5 1 0 -0.704203 -0.406939 1.809833 6 1 0 -0.323543 1.014957 0.841512 7 1 0 1.447465 0.406938 2.669928 8 1 0 1.839172 -1.014956 1.706024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092597 0.000000 3 C 2.181778 1.530344 0.000000 4 H 2.638821 2.181784 1.092597 0.000000 5 H 1.751952 1.093057 2.175746 3.079334 0.000000 6 H 1.771303 1.092010 2.184977 2.468833 1.761913 7 H 3.079332 2.175749 1.093058 1.751952 2.455978 8 H 2.468822 2.184975 1.092010 1.771301 2.617101 6 7 8 6 H 0.000000 7 H 2.617109 0.000000 8 H 3.089541 1.761910 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7788010 19.9488399 19.8888718 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1867134979 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000349 0.000886 -0.000874 Rot= 1.000000 -0.000074 0.000000 0.000185 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8577941927 A.U. after 6 cycles NFock= 6 Conv=0.29D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000539493 0.001966313 -0.001406391 2 6 -0.000597159 -0.003186912 0.001417055 3 6 -0.000544188 0.003186918 0.001438193 4 1 0.000578602 -0.001966339 -0.001390857 5 1 -0.000087128 0.000119175 0.000097236 6 1 0.000118719 -0.000082132 -0.000118170 7 1 -0.000003809 -0.000119149 0.000130431 8 1 -0.000004530 0.000082127 -0.000167496 ------------------------------------------------------------------- Cartesian Forces: Max 0.003186918 RMS 0.001249087 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001998360 RMS 0.000592617 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 151 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01374 0.05275 0.05369 0.05437 0.15981 Eigenvalues --- 0.16000 0.16000 0.16000 0.16116 0.16730 Eigenvalues --- 0.28277 0.34627 0.34636 0.34636 0.34636 Eigenvalues --- 0.34647 0.355691000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.52462852D-06 EMin= 1.37405423D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00281901 RMS(Int)= 0.00000635 Iteration 2 RMS(Cart)= 0.00000621 RMS(Int)= 0.00000137 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000137 Iteration 1 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06471 0.00001 0.00000 -0.00002 -0.00002 2.06469 R2 2.89193 0.00002 0.00000 0.00020 0.00020 2.89213 R3 2.06558 0.00008 0.00000 0.00001 0.00001 2.06559 R4 2.06360 -0.00009 0.00000 -0.00004 -0.00004 2.06355 R5 2.06471 0.00001 0.00000 -0.00002 -0.00002 2.06469 R6 2.06558 0.00008 0.00000 0.00001 0.00001 2.06559 R7 2.06360 -0.00009 0.00000 -0.00004 -0.00004 2.06355 A1 1.94566 0.00004 0.00000 0.00009 0.00009 1.94575 A2 1.85983 0.00068 0.00000 0.00253 0.00253 1.86236 A3 1.89107 -0.00068 0.00000 -0.00258 -0.00258 1.88850 A4 1.93675 0.00041 0.00000 0.00145 0.00145 1.93820 A5 1.95078 -0.00044 0.00000 -0.00136 -0.00136 1.94943 A6 1.87588 0.00002 0.00000 -0.00005 -0.00005 1.87583 A7 1.94567 0.00004 0.00000 0.00009 0.00009 1.94576 A8 1.93675 0.00041 0.00000 0.00145 0.00145 1.93820 A9 1.95078 -0.00044 0.00000 -0.00136 -0.00136 1.94942 A10 1.85983 0.00068 0.00000 0.00253 0.00253 1.86236 A11 1.89107 -0.00068 0.00000 -0.00257 -0.00258 1.88849 A12 1.87588 0.00002 0.00000 -0.00005 -0.00005 1.87583 D1 1.30899 -0.00200 0.00000 0.00000 0.00000 1.30899 D2 -2.90411 -0.00084 0.00000 0.00420 0.00420 -2.89991 D3 -0.81037 -0.00085 0.00000 0.00421 0.00421 -0.80616 D4 -2.90411 -0.00084 0.00000 0.00420 0.00420 -2.89992 D5 -0.83403 0.00031 0.00000 0.00839 0.00839 -0.82563 D6 1.25971 0.00031 0.00000 0.00840 0.00840 1.26812 D7 -0.81037 -0.00085 0.00000 0.00421 0.00421 -0.80616 D8 1.25972 0.00031 0.00000 0.00840 0.00840 1.26812 D9 -2.92973 0.00031 0.00000 0.00842 0.00841 -2.92131 Item Value Threshold Converged? Maximum Force 0.000130 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.006342 0.001800 NO RMS Displacement 0.002820 0.001200 NO Predicted change in Energy=-2.752962D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.067550 -0.613699 0.191501 2 6 0 0.007181 0.003422 1.090014 3 6 0 1.428284 -0.003419 1.658077 4 1 0 2.101796 0.613698 1.058662 5 1 0 -0.705919 -0.404082 1.811273 6 1 0 -0.322048 1.013711 0.838302 7 1 0 1.447715 0.404081 2.672155 8 1 0 1.840302 -1.013709 1.702668 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092588 0.000000 3 C 2.181927 1.530450 0.000000 4 H 2.639041 2.181934 1.092588 0.000000 5 H 1.753601 1.093063 2.176884 3.079864 0.000000 6 H 1.769628 1.091986 2.184089 2.466494 1.761865 7 H 3.079862 2.176887 1.093063 1.753601 2.456092 8 H 2.466482 2.184087 1.091986 1.769626 2.620435 6 7 8 6 H 0.000000 7 H 2.620444 0.000000 8 H 3.087607 1.761862 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7826876 19.9411162 19.8913792 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1853757759 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000297 -0.000796 0.000744 Rot= 1.000000 0.000066 -0.000000 -0.000166 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8577969501 A.U. after 5 cycles NFock= 5 Conv=0.85D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000505810 0.001745098 -0.001240446 2 6 -0.000511773 -0.002656821 0.001238720 3 6 -0.000483106 0.002656829 0.001250132 4 1 0.000488611 -0.001745124 -0.001247424 5 1 0.000000361 0.000000170 0.000000273 6 1 0.000000795 -0.000000068 -0.000000311 7 1 -0.000000352 -0.000000149 -0.000000110 8 1 -0.000000346 0.000000066 -0.000000834 ------------------------------------------------------------------- Cartesian Forces: Max 0.002656829 RMS 0.001068297 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001738438 RMS 0.000512288 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 151 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.76D-06 DEPred=-2.75D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.97D-02 DXNew= 5.0454D-01 5.9027D-02 Trust test= 1.00D+00 RLast= 1.97D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01372 0.05289 0.05368 0.05422 0.15980 Eigenvalues --- 0.16000 0.16000 0.16000 0.16116 0.16730 Eigenvalues --- 0.28277 0.34627 0.34636 0.34636 0.34636 Eigenvalues --- 0.34647 0.355691000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.37187119D-02 Quartic linear search produced a step of 0.00076. Iteration 1 RMS(Cart)= 0.00000866 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06469 -0.00000 -0.00000 -0.00000 -0.00000 2.06469 R2 2.89213 0.00000 0.00000 0.00000 0.00000 2.89214 R3 2.06559 -0.00000 0.00000 -0.00000 -0.00000 2.06559 R4 2.06355 -0.00000 -0.00000 -0.00000 -0.00000 2.06355 R5 2.06469 -0.00000 -0.00000 -0.00000 -0.00000 2.06469 R6 2.06559 -0.00000 0.00000 -0.00000 -0.00000 2.06559 R7 2.06355 -0.00000 -0.00000 -0.00000 -0.00000 2.06355 A1 1.94575 -0.00001 0.00000 -0.00002 -0.00002 1.94573 A2 1.86236 0.00059 0.00000 0.00000 0.00001 1.86237 A3 1.88850 -0.00057 -0.00000 0.00000 0.00000 1.88850 A4 1.93820 0.00031 0.00000 0.00000 0.00000 1.93820 A5 1.94943 -0.00031 -0.00000 -0.00000 -0.00000 1.94943 A6 1.87583 0.00000 -0.00000 0.00001 0.00001 1.87584 A7 1.94576 -0.00001 0.00000 -0.00002 -0.00002 1.94574 A8 1.93820 0.00031 0.00000 0.00000 0.00000 1.93820 A9 1.94942 -0.00031 -0.00000 -0.00000 -0.00000 1.94942 A10 1.86236 0.00059 0.00000 0.00000 0.00001 1.86236 A11 1.88849 -0.00057 -0.00000 0.00000 0.00000 1.88849 A12 1.87583 0.00000 -0.00000 0.00001 0.00001 1.87584 D1 1.30899 -0.00174 0.00000 0.00000 0.00000 1.30900 D2 -2.89991 -0.00079 0.00000 -0.00000 -0.00000 -2.89991 D3 -0.80616 -0.00078 0.00000 0.00001 0.00001 -0.80615 D4 -2.89992 -0.00079 0.00000 -0.00000 -0.00000 -2.89992 D5 -0.82563 0.00016 0.00001 -0.00001 -0.00000 -0.82563 D6 1.26812 0.00017 0.00001 0.00000 0.00001 1.26813 D7 -0.80616 -0.00078 0.00000 0.00001 0.00001 -0.80615 D8 1.26812 0.00017 0.00001 0.00000 0.00001 1.26813 D9 -2.92131 0.00017 0.00001 0.00001 0.00002 -2.92129 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000025 0.001800 YES RMS Displacement 0.000009 0.001200 YES Predicted change in Energy=-5.440382D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0926 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5305 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0931 -DE/DX = 0.0 ! ! R4 R(2,6) 1.092 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0926 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0931 -DE/DX = 0.0 ! ! R7 R(3,8) 1.092 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.4832 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.7053 -DE/DX = 0.0006 ! ! A3 A(1,2,6) 108.2029 -DE/DX = -0.0006 ! ! A4 A(3,2,5) 111.0504 -DE/DX = 0.0003 ! ! A5 A(3,2,6) 111.6939 -DE/DX = -0.0003 ! ! A6 A(5,2,6) 107.4773 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.4837 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.0506 -DE/DX = 0.0003 ! ! A9 A(2,3,8) 111.6937 -DE/DX = -0.0003 ! ! A10 A(4,3,7) 106.7053 -DE/DX = 0.0006 ! ! A11 A(4,3,8) 108.2026 -DE/DX = -0.0006 ! ! A12 A(7,3,8) 107.477 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 74.9998 -DE/DX = -0.0017 ! ! D2 D(1,2,3,7) -166.1525 -DE/DX = -0.0008 ! ! D3 D(1,2,3,8) -46.1895 -DE/DX = -0.0008 ! ! D4 D(5,2,3,4) -166.1529 -DE/DX = -0.0008 ! ! D5 D(5,2,3,7) -47.3053 -DE/DX = 0.0002 ! ! D6 D(5,2,3,8) 72.6578 -DE/DX = 0.0002 ! ! D7 D(6,2,3,4) -46.1896 -DE/DX = -0.0008 ! ! D8 D(6,2,3,7) 72.6581 -DE/DX = 0.0002 ! ! D9 D(6,2,3,8) -167.3789 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00074978 RMS(Int)= 0.00126585 Iteration 2 RMS(Cart)= 0.00000137 RMS(Int)= 0.00126585 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126585 Iteration 1 RMS(Cart)= 0.00044150 RMS(Int)= 0.00074504 Iteration 2 RMS(Cart)= 0.00025999 RMS(Int)= 0.00083035 Iteration 3 RMS(Cart)= 0.00015308 RMS(Int)= 0.00094568 Iteration 4 RMS(Cart)= 0.00009013 RMS(Int)= 0.00102881 Iteration 5 RMS(Cart)= 0.00005306 RMS(Int)= 0.00108176 Iteration 6 RMS(Cart)= 0.00003124 RMS(Int)= 0.00111409 Iteration 7 RMS(Cart)= 0.00001839 RMS(Int)= 0.00113350 Iteration 8 RMS(Cart)= 0.00001083 RMS(Int)= 0.00114505 Iteration 9 RMS(Cart)= 0.00000637 RMS(Int)= 0.00115189 Iteration 10 RMS(Cart)= 0.00000375 RMS(Int)= 0.00115592 Iteration 11 RMS(Cart)= 0.00000221 RMS(Int)= 0.00115831 Iteration 12 RMS(Cart)= 0.00000130 RMS(Int)= 0.00115971 Iteration 13 RMS(Cart)= 0.00000077 RMS(Int)= 0.00116054 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.068958 -0.615760 0.192886 2 6 0 0.007519 0.004371 1.089178 3 6 0 1.428615 -0.004368 1.657239 4 1 0 2.101861 0.615758 1.060637 5 1 0 -0.704719 -0.403267 1.811213 6 1 0 -0.322198 1.014585 0.837804 7 1 0 1.446888 0.403266 2.671284 8 1 0 1.840754 -1.014583 1.702412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092589 0.000000 3 C 2.181937 1.530452 0.000000 4 H 2.642362 2.181944 1.092589 0.000000 5 H 1.751664 1.093063 2.175763 3.078745 0.000000 6 H 1.771461 1.091986 2.185197 2.466735 1.761860 7 H 3.078742 2.175766 1.093063 1.751664 2.453494 8 H 2.466723 2.185194 1.091986 1.771458 2.620110 6 7 8 6 H 0.000000 7 H 2.620119 0.000000 8 H 3.089244 1.761857 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7841449 19.9469450 19.8854717 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1854440403 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000351 0.000883 -0.000879 Rot= 1.000000 -0.000074 0.000000 0.000184 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8577568019 A.U. after 6 cycles NFock= 6 Conv=0.29D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000556987 0.002008429 -0.001449120 2 6 -0.000615407 -0.003251025 0.001459797 3 6 -0.000560433 0.003251030 0.001481739 4 1 0.000595381 -0.002008446 -0.001433865 5 1 -0.000086965 0.000119810 0.000096808 6 1 0.000118472 -0.000082688 -0.000118096 7 1 -0.000003635 -0.000119793 0.000130014 8 1 -0.000004399 0.000082683 -0.000167278 ------------------------------------------------------------------- Cartesian Forces: Max 0.003251030 RMS 0.001277664 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002047002 RMS 0.000606846 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 152 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01372 0.05272 0.05368 0.05438 0.15980 Eigenvalues --- 0.16000 0.16000 0.16000 0.16117 0.16730 Eigenvalues --- 0.28277 0.34627 0.34636 0.34636 0.34636 Eigenvalues --- 0.34647 0.355691000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.54367297D-06 EMin= 1.37150370D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00282771 RMS(Int)= 0.00000639 Iteration 2 RMS(Cart)= 0.00000625 RMS(Int)= 0.00000138 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000138 Iteration 1 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06469 0.00001 0.00000 -0.00002 -0.00002 2.06468 R2 2.89214 0.00002 0.00000 0.00021 0.00021 2.89234 R3 2.06559 0.00008 0.00000 0.00001 0.00001 2.06560 R4 2.06355 -0.00009 0.00000 -0.00004 -0.00004 2.06351 R5 2.06469 0.00001 0.00000 -0.00002 -0.00002 2.06468 R6 2.06559 0.00008 0.00000 0.00001 0.00001 2.06560 R7 2.06355 -0.00009 0.00000 -0.00004 -0.00004 2.06351 A1 1.94576 0.00004 0.00000 0.00009 0.00009 1.94585 A2 1.85939 0.00070 0.00000 0.00254 0.00254 1.86193 A3 1.89136 -0.00069 0.00000 -0.00258 -0.00258 1.88878 A4 1.93663 0.00041 0.00000 0.00146 0.00145 1.93809 A5 1.95098 -0.00045 0.00000 -0.00136 -0.00136 1.94963 A6 1.87583 0.00002 0.00000 -0.00005 -0.00005 1.87577 A7 1.94577 0.00004 0.00000 0.00009 0.00009 1.94586 A8 1.93664 0.00041 0.00000 0.00146 0.00145 1.93809 A9 1.95098 -0.00045 0.00000 -0.00136 -0.00136 1.94962 A10 1.85939 0.00070 0.00000 0.00254 0.00254 1.86193 A11 1.89136 -0.00069 0.00000 -0.00258 -0.00258 1.88877 A12 1.87582 0.00002 0.00000 -0.00005 -0.00005 1.87577 D1 1.31772 -0.00205 0.00000 0.00000 0.00000 1.31772 D2 -2.89594 -0.00087 0.00000 0.00421 0.00421 -2.89173 D3 -0.80222 -0.00087 0.00000 0.00422 0.00422 -0.79800 D4 -2.89595 -0.00087 0.00000 0.00421 0.00421 -2.89174 D5 -0.82642 0.00031 0.00000 0.00841 0.00841 -0.81801 D6 1.26730 0.00031 0.00000 0.00843 0.00843 1.27573 D7 -0.80222 -0.00087 0.00000 0.00422 0.00422 -0.79800 D8 1.26731 0.00031 0.00000 0.00843 0.00843 1.27573 D9 -2.92216 0.00031 0.00000 0.00844 0.00844 -2.91372 Item Value Threshold Converged? Maximum Force 0.000130 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.006352 0.001800 NO RMS Displacement 0.002828 0.001200 NO Predicted change in Energy=-2.762229D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.068746 -0.617040 0.193837 2 6 0 0.007178 0.003516 1.089871 3 6 0 1.428384 -0.003513 1.657975 4 1 0 2.101052 0.617038 1.061180 5 1 0 -0.706443 -0.400394 1.812642 6 1 0 -0.320701 1.013322 0.834589 7 1 0 1.447152 0.400392 2.673507 8 1 0 1.841885 -1.013321 1.699050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092580 0.000000 3 C 2.182090 1.530562 0.000000 4 H 2.642585 2.182096 1.092580 0.000000 5 H 1.753317 1.093067 2.176907 3.079268 0.000000 6 H 1.769781 1.091962 2.184312 2.464401 1.761811 7 H 3.079266 2.176911 1.093068 1.753317 2.453634 8 H 2.464390 2.184309 1.091962 1.769779 2.623464 6 7 8 6 H 0.000000 7 H 2.623473 0.000000 8 H 3.087289 1.761808 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7881537 19.9391163 19.8879235 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1840651825 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000300 -0.000796 0.000750 Rot= 1.000000 0.000066 -0.000000 -0.000166 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8577595687 A.U. after 5 cycles NFock= 5 Conv=0.87D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000522779 0.001786964 -0.001281681 2 6 -0.000528964 -0.002720708 0.001279877 3 6 -0.000499023 0.002720716 0.001291801 4 1 0.000504740 -0.001786982 -0.001288986 5 1 0.000000377 0.000000156 0.000000286 6 1 0.000000820 -0.000000065 -0.000000322 7 1 -0.000000376 -0.000000144 -0.000000107 8 1 -0.000000354 0.000000063 -0.000000868 ------------------------------------------------------------------- Cartesian Forces: Max 0.002720716 RMS 0.001096567 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001786175 RMS 0.000526339 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 152 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.77D-06 DEPred=-2.76D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.97D-02 DXNew= 5.0454D-01 5.9188D-02 Trust test= 1.00D+00 RLast= 1.97D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01369 0.05287 0.05367 0.05424 0.15979 Eigenvalues --- 0.16000 0.16000 0.16000 0.16117 0.16730 Eigenvalues --- 0.28276 0.34627 0.34636 0.34636 0.34636 Eigenvalues --- 0.34647 0.355691000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.36924716D-02 Quartic linear search produced a step of 0.00078. Iteration 1 RMS(Cart)= 0.00000893 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06468 -0.00000 -0.00000 -0.00000 -0.00000 2.06468 R2 2.89234 0.00000 0.00000 0.00000 0.00000 2.89235 R3 2.06560 -0.00000 0.00000 -0.00000 -0.00000 2.06560 R4 2.06351 -0.00000 -0.00000 -0.00000 -0.00000 2.06351 R5 2.06468 -0.00000 -0.00000 -0.00000 -0.00000 2.06468 R6 2.06560 -0.00000 0.00000 -0.00000 -0.00000 2.06560 R7 2.06351 -0.00000 -0.00000 -0.00000 -0.00000 2.06351 A1 1.94585 -0.00001 0.00000 -0.00002 -0.00002 1.94583 A2 1.86193 0.00061 0.00000 0.00000 0.00001 1.86193 A3 1.88878 -0.00059 -0.00000 0.00000 0.00000 1.88878 A4 1.93809 0.00032 0.00000 0.00000 0.00000 1.93809 A5 1.94963 -0.00032 -0.00000 -0.00000 -0.00000 1.94962 A6 1.87577 0.00000 -0.00000 0.00001 0.00001 1.87578 A7 1.94586 -0.00001 0.00000 -0.00002 -0.00002 1.94584 A8 1.93809 0.00032 0.00000 0.00000 0.00000 1.93809 A9 1.94962 -0.00032 -0.00000 -0.00000 -0.00000 1.94962 A10 1.86193 0.00061 0.00000 0.00000 0.00001 1.86193 A11 1.88877 -0.00059 -0.00000 0.00000 0.00000 1.88877 A12 1.87577 0.00000 -0.00000 0.00001 0.00001 1.87578 D1 1.31772 -0.00179 0.00000 0.00000 0.00000 1.31772 D2 -2.89173 -0.00081 0.00000 -0.00000 -0.00000 -2.89173 D3 -0.79800 -0.00080 0.00000 0.00001 0.00001 -0.79799 D4 -2.89174 -0.00081 0.00000 -0.00000 -0.00000 -2.89174 D5 -0.81801 0.00016 0.00001 -0.00001 -0.00000 -0.81801 D6 1.27573 0.00017 0.00001 0.00000 0.00001 1.27573 D7 -0.79800 -0.00080 0.00000 0.00001 0.00001 -0.79799 D8 1.27573 0.00017 0.00001 0.00000 0.00001 1.27574 D9 -2.91372 0.00018 0.00001 0.00001 0.00002 -2.91370 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000026 0.001800 YES RMS Displacement 0.000009 0.001200 YES Predicted change in Energy=-5.586087D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0926 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5306 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0931 -DE/DX = 0.0 ! ! R4 R(2,6) 1.092 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0926 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0931 -DE/DX = 0.0 ! ! R7 R(3,8) 1.092 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.4888 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.6806 -DE/DX = 0.0006 ! ! A3 A(1,2,6) 108.2189 -DE/DX = -0.0006 ! ! A4 A(3,2,5) 111.0441 -DE/DX = 0.0003 ! ! A5 A(3,2,6) 111.7053 -DE/DX = -0.0003 ! ! A6 A(5,2,6) 107.4739 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.4893 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.0444 -DE/DX = 0.0003 ! ! A9 A(2,3,8) 111.7051 -DE/DX = -0.0003 ! ! A10 A(4,3,7) 106.6806 -DE/DX = 0.0006 ! ! A11 A(4,3,8) 108.2186 -DE/DX = -0.0006 ! ! A12 A(7,3,8) 107.4735 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 75.4998 -DE/DX = -0.0018 ! ! D2 D(1,2,3,7) -165.6841 -DE/DX = -0.0008 ! ! D3 D(1,2,3,8) -45.722 -DE/DX = -0.0008 ! ! D4 D(5,2,3,4) -165.6845 -DE/DX = -0.0008 ! ! D5 D(5,2,3,7) -46.8684 -DE/DX = 0.0002 ! ! D6 D(5,2,3,8) 73.0937 -DE/DX = 0.0002 ! ! D7 D(6,2,3,4) -45.7221 -DE/DX = -0.0008 ! ! D8 D(6,2,3,7) 73.094 -DE/DX = 0.0002 ! ! D9 D(6,2,3,8) -166.9439 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00075054 RMS(Int)= 0.00126582 Iteration 2 RMS(Cart)= 0.00000137 RMS(Int)= 0.00126582 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126582 Iteration 1 RMS(Cart)= 0.00044193 RMS(Int)= 0.00074499 Iteration 2 RMS(Cart)= 0.00026023 RMS(Int)= 0.00083030 Iteration 3 RMS(Cart)= 0.00015322 RMS(Int)= 0.00094561 Iteration 4 RMS(Cart)= 0.00009021 RMS(Int)= 0.00102874 Iteration 5 RMS(Cart)= 0.00005311 RMS(Int)= 0.00108167 Iteration 6 RMS(Cart)= 0.00003126 RMS(Int)= 0.00111400 Iteration 7 RMS(Cart)= 0.00001840 RMS(Int)= 0.00113340 Iteration 8 RMS(Cart)= 0.00001083 RMS(Int)= 0.00114494 Iteration 9 RMS(Cart)= 0.00000638 RMS(Int)= 0.00115178 Iteration 10 RMS(Cart)= 0.00000375 RMS(Int)= 0.00115582 Iteration 11 RMS(Cart)= 0.00000221 RMS(Int)= 0.00115820 Iteration 12 RMS(Cart)= 0.00000130 RMS(Int)= 0.00115960 Iteration 13 RMS(Cart)= 0.00000077 RMS(Int)= 0.00116043 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.070160 -0.619093 0.195232 2 6 0 0.007518 0.004462 1.089031 3 6 0 1.428717 -0.004459 1.657132 4 1 0 2.101115 0.619091 1.063164 5 1 0 -0.705237 -0.399581 1.812581 6 1 0 -0.320855 1.014193 0.834087 7 1 0 1.446320 0.399580 2.672632 8 1 0 1.842342 -1.014192 1.698793 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092580 0.000000 3 C 2.182100 1.530564 0.000000 4 H 2.645910 2.182106 1.092580 0.000000 5 H 1.751379 1.093067 2.175786 3.078137 0.000000 6 H 1.771612 1.091962 2.185419 2.464654 1.761805 7 H 3.078135 2.175790 1.093068 1.751379 2.451029 8 H 2.464642 2.185417 1.091962 1.771610 2.623138 6 7 8 6 H 0.000000 7 H 2.623147 0.000000 8 H 3.088929 1.761802 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7896411 19.9449575 19.8820067 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1841363780 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000353 0.000880 -0.000884 Rot= 1.000000 -0.000073 0.000000 0.000184 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8577184112 A.U. after 6 cycles NFock= 6 Conv=0.29D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000574350 0.002049206 -0.001491512 2 6 -0.000633512 -0.003313094 0.001502216 3 6 -0.000576558 0.003313098 0.001524954 4 1 0.000612023 -0.002049213 -0.001476538 5 1 -0.000086800 0.000120447 0.000096375 6 1 0.000118223 -0.000083244 -0.000118024 7 1 -0.000003459 -0.000120439 0.000129592 8 1 -0.000004266 0.000083240 -0.000167062 ------------------------------------------------------------------- Cartesian Forces: Max 0.003313098 RMS 0.001305584 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002094671 RMS 0.000620794 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 153 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01369 0.05270 0.05368 0.05440 0.15980 Eigenvalues --- 0.16000 0.16000 0.16000 0.16118 0.16729 Eigenvalues --- 0.28276 0.34627 0.34636 0.34636 0.34636 Eigenvalues --- 0.34647 0.355691000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.56330845D-06 EMin= 1.36888022D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00283667 RMS(Int)= 0.00000643 Iteration 2 RMS(Cart)= 0.00000629 RMS(Int)= 0.00000139 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000139 Iteration 1 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06468 0.00001 0.00000 -0.00002 -0.00002 2.06466 R2 2.89235 0.00002 0.00000 0.00021 0.00021 2.89256 R3 2.06560 0.00008 0.00000 0.00001 0.00001 2.06561 R4 2.06351 -0.00008 0.00000 -0.00004 -0.00004 2.06346 R5 2.06468 0.00001 0.00000 -0.00002 -0.00002 2.06466 R6 2.06560 0.00008 0.00000 0.00001 0.00001 2.06561 R7 2.06351 -0.00008 0.00000 -0.00004 -0.00004 2.06346 A1 1.94586 0.00004 0.00000 0.00009 0.00009 1.94595 A2 1.85896 0.00072 0.00000 0.00255 0.00254 1.86150 A3 1.89164 -0.00071 0.00000 -0.00259 -0.00259 1.88904 A4 1.93652 0.00042 0.00000 0.00146 0.00146 1.93798 A5 1.95118 -0.00046 0.00000 -0.00136 -0.00136 1.94982 A6 1.87576 0.00002 0.00000 -0.00005 -0.00005 1.87571 A7 1.94587 0.00004 0.00000 0.00009 0.00009 1.94595 A8 1.93653 0.00042 0.00000 0.00146 0.00146 1.93799 A9 1.95118 -0.00046 0.00000 -0.00136 -0.00136 1.94982 A10 1.85896 0.00072 0.00000 0.00255 0.00254 1.86150 A11 1.89163 -0.00071 0.00000 -0.00259 -0.00259 1.88904 A12 1.87576 0.00002 0.00000 -0.00006 -0.00005 1.87571 D1 1.32644 -0.00209 0.00000 0.00000 0.00000 1.32645 D2 -2.88776 -0.00089 0.00000 0.00422 0.00422 -2.88354 D3 -0.79406 -0.00089 0.00000 0.00423 0.00423 -0.78983 D4 -2.88777 -0.00089 0.00000 0.00422 0.00422 -2.88355 D5 -0.81880 0.00032 0.00000 0.00844 0.00844 -0.81036 D6 1.27491 0.00032 0.00000 0.00845 0.00845 1.28336 D7 -0.79406 -0.00089 0.00000 0.00423 0.00423 -0.78983 D8 1.27491 0.00032 0.00000 0.00845 0.00845 1.28336 D9 -2.91457 0.00032 0.00000 0.00846 0.00846 -2.90610 Item Value Threshold Converged? Maximum Force 0.000130 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.006363 0.001800 NO RMS Displacement 0.002837 0.001200 NO Predicted change in Energy=-2.771798D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.069949 -0.620372 0.196189 2 6 0 0.007173 0.003608 1.089729 3 6 0 1.428486 -0.003605 1.657875 4 1 0 2.100303 0.620370 1.063713 5 1 0 -0.706968 -0.396691 1.814000 6 1 0 -0.319355 1.012914 0.830867 7 1 0 1.446597 0.396689 2.674853 8 1 0 1.843476 -1.012913 1.695426 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092571 0.000000 3 C 2.182255 1.530677 0.000000 4 H 2.646135 2.182261 1.092571 0.000000 5 H 1.753036 1.093071 2.176937 3.078654 0.000000 6 H 1.769927 1.091939 2.184537 2.462326 1.761755 7 H 3.078652 2.176941 1.093072 1.753036 2.451196 8 H 2.462315 2.184534 1.091939 1.769925 2.626510 6 7 8 6 H 0.000000 7 H 2.626519 0.000000 8 H 3.086952 1.761752 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7937702 19.9370248 19.8844040 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1827169348 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000302 -0.000795 0.000757 Rot= 1.000000 0.000066 -0.000000 -0.000166 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8577211877 A.U. after 5 cycles NFock= 5 Conv=0.89D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000539599 0.001827473 -0.001322553 2 6 -0.000546005 -0.002782535 0.001320672 3 6 -0.000514799 0.002782543 0.001333104 4 1 0.000520728 -0.001827483 -0.001330183 5 1 0.000000393 0.000000142 0.000000299 6 1 0.000000846 -0.000000061 -0.000000333 7 1 -0.000000400 -0.000000139 -0.000000104 8 1 -0.000000361 0.000000061 -0.000000902 ------------------------------------------------------------------- Cartesian Forces: Max 0.002782543 RMS 0.001124162 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001832911 RMS 0.000540095 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 153 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.78D-06 DEPred=-2.77D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.98D-02 DXNew= 5.0454D-01 5.9354D-02 Trust test= 1.00D+00 RLast= 1.98D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01367 0.05284 0.05367 0.05425 0.15979 Eigenvalues --- 0.16000 0.16000 0.16000 0.16118 0.16729 Eigenvalues --- 0.28275 0.34627 0.34636 0.34636 0.34636 Eigenvalues --- 0.34648 0.355701000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.36655186D-02 Quartic linear search produced a step of 0.00080. Iteration 1 RMS(Cart)= 0.00000920 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06466 -0.00000 -0.00000 -0.00000 -0.00000 2.06466 R2 2.89256 0.00000 0.00000 0.00000 0.00000 2.89256 R3 2.06561 -0.00000 0.00000 -0.00000 -0.00000 2.06561 R4 2.06346 -0.00000 -0.00000 -0.00000 -0.00000 2.06346 R5 2.06466 -0.00000 -0.00000 -0.00000 -0.00000 2.06466 R6 2.06561 -0.00000 0.00000 -0.00000 -0.00000 2.06561 R7 2.06346 -0.00000 -0.00000 -0.00000 -0.00000 2.06346 A1 1.94595 -0.00001 0.00000 -0.00002 -0.00002 1.94593 A2 1.86150 0.00063 0.00000 0.00001 0.00001 1.86151 A3 1.88904 -0.00060 -0.00000 0.00000 0.00000 1.88905 A4 1.93798 0.00033 0.00000 0.00000 0.00000 1.93798 A5 1.94982 -0.00033 -0.00000 -0.00000 -0.00000 1.94982 A6 1.87571 0.00000 -0.00000 0.00001 0.00001 1.87572 A7 1.94595 -0.00001 0.00000 -0.00002 -0.00002 1.94594 A8 1.93799 0.00033 0.00000 0.00000 0.00000 1.93799 A9 1.94982 -0.00033 -0.00000 -0.00000 -0.00000 1.94982 A10 1.86150 0.00063 0.00000 0.00001 0.00001 1.86151 A11 1.88904 -0.00060 -0.00000 0.00000 0.00000 1.88904 A12 1.87571 0.00000 -0.00000 0.00001 0.00001 1.87571 D1 1.32645 -0.00183 0.00000 0.00000 0.00000 1.32645 D2 -2.88354 -0.00083 0.00000 -0.00000 -0.00000 -2.88354 D3 -0.78983 -0.00083 0.00000 0.00001 0.00001 -0.78982 D4 -2.88355 -0.00083 0.00000 -0.00000 -0.00000 -2.88355 D5 -0.81036 0.00017 0.00001 -0.00001 -0.00000 -0.81036 D6 1.28336 0.00017 0.00001 0.00000 0.00001 1.28337 D7 -0.78983 -0.00083 0.00000 0.00001 0.00001 -0.78982 D8 1.28336 0.00017 0.00001 0.00000 0.00001 1.28337 D9 -2.90610 0.00018 0.00001 0.00001 0.00002 -2.90608 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000026 0.001800 YES RMS Displacement 0.000009 0.001200 YES Predicted change in Energy=-5.728296D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0926 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5307 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0931 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0919 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0926 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0931 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0919 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.4945 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.6563 -DE/DX = 0.0006 ! ! A3 A(1,2,6) 108.2343 -DE/DX = -0.0006 ! ! A4 A(3,2,5) 111.0381 -DE/DX = 0.0003 ! ! A5 A(3,2,6) 111.7167 -DE/DX = -0.0003 ! ! A6 A(5,2,6) 107.4703 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.495 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.0384 -DE/DX = 0.0003 ! ! A9 A(2,3,8) 111.7165 -DE/DX = -0.0003 ! ! A10 A(4,3,7) 106.6562 -DE/DX = 0.0006 ! ! A11 A(4,3,8) 108.2341 -DE/DX = -0.0006 ! ! A12 A(7,3,8) 107.47 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 75.9998 -DE/DX = -0.0018 ! ! D2 D(1,2,3,7) -165.215 -DE/DX = -0.0008 ! ! D3 D(1,2,3,8) -45.2538 -DE/DX = -0.0008 ! ! D4 D(5,2,3,4) -165.2154 -DE/DX = -0.0008 ! ! D5 D(5,2,3,7) -46.4301 -DE/DX = 0.0002 ! ! D6 D(5,2,3,8) 73.531 -DE/DX = 0.0002 ! ! D7 D(6,2,3,4) -45.2539 -DE/DX = -0.0008 ! ! D8 D(6,2,3,7) 73.5314 -DE/DX = 0.0002 ! ! D9 D(6,2,3,8) -166.5075 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00075130 RMS(Int)= 0.00126579 Iteration 2 RMS(Cart)= 0.00000137 RMS(Int)= 0.00126579 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126579 Iteration 1 RMS(Cart)= 0.00044236 RMS(Int)= 0.00074494 Iteration 2 RMS(Cart)= 0.00026047 RMS(Int)= 0.00083024 Iteration 3 RMS(Cart)= 0.00015335 RMS(Int)= 0.00094555 Iteration 4 RMS(Cart)= 0.00009028 RMS(Int)= 0.00102866 Iteration 5 RMS(Cart)= 0.00005315 RMS(Int)= 0.00108158 Iteration 6 RMS(Cart)= 0.00003129 RMS(Int)= 0.00111391 Iteration 7 RMS(Cart)= 0.00001842 RMS(Int)= 0.00113330 Iteration 8 RMS(Cart)= 0.00001084 RMS(Int)= 0.00114484 Iteration 9 RMS(Cart)= 0.00000638 RMS(Int)= 0.00115167 Iteration 10 RMS(Cart)= 0.00000376 RMS(Int)= 0.00115571 Iteration 11 RMS(Cart)= 0.00000221 RMS(Int)= 0.00115809 Iteration 12 RMS(Cart)= 0.00000130 RMS(Int)= 0.00115949 Iteration 13 RMS(Cart)= 0.00000077 RMS(Int)= 0.00116032 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.071368 -0.622417 0.197592 2 6 0 0.007515 0.004551 1.088884 3 6 0 1.428820 -0.004548 1.657028 4 1 0 2.100363 0.622416 1.065708 5 1 0 -0.705755 -0.395882 1.813939 6 1 0 -0.319512 1.013782 0.830361 7 1 0 1.445759 0.395880 2.673972 8 1 0 1.843938 -1.013781 1.695168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092571 0.000000 3 C 2.182265 1.530679 0.000000 4 H 2.649463 2.182271 1.092572 0.000000 5 H 1.751097 1.093071 2.175816 3.077512 0.000000 6 H 1.771756 1.091938 2.185644 2.462590 1.761749 7 H 3.077509 2.175819 1.093072 1.751097 2.448583 8 H 2.462579 2.185641 1.091938 1.771754 2.626183 6 7 8 6 H 0.000000 7 H 2.626193 0.000000 8 H 3.088595 1.761746 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7952870 19.9428779 19.8784785 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1827910281 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000355 0.000877 -0.000888 Rot= 1.000000 -0.000073 0.000000 0.000183 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8576790423 A.U. after 6 cycles NFock= 6 Conv=0.29D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000591565 0.002088618 -0.001533532 2 6 -0.000651458 -0.003373081 0.001544277 3 6 -0.000592551 0.003373084 0.001567798 4 1 0.000628514 -0.002088617 -0.001518840 5 1 -0.000086632 0.000121085 0.000095936 6 1 0.000117974 -0.000083803 -0.000117954 7 1 -0.000003281 -0.000121087 0.000129162 8 1 -0.000004130 0.000083800 -0.000166848 ------------------------------------------------------------------- Cartesian Forces: Max 0.003373084 RMS 0.001332828 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002141338 RMS 0.000634449 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 154 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01366 0.05267 0.05367 0.05441 0.15980 Eigenvalues --- 0.16000 0.16000 0.16000 0.16118 0.16729 Eigenvalues --- 0.28275 0.34627 0.34636 0.34636 0.34636 Eigenvalues --- 0.34648 0.355701000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.58353104D-06 EMin= 1.36618561D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00284587 RMS(Int)= 0.00000647 Iteration 2 RMS(Cart)= 0.00000633 RMS(Int)= 0.00000140 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000140 Iteration 1 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06466 0.00001 0.00000 -0.00002 -0.00002 2.06464 R2 2.89256 0.00002 0.00000 0.00022 0.00022 2.89278 R3 2.06561 0.00008 0.00000 0.00001 0.00001 2.06561 R4 2.06346 -0.00008 0.00000 -0.00004 -0.00004 2.06342 R5 2.06466 0.00001 0.00000 -0.00002 -0.00002 2.06464 R6 2.06561 0.00008 0.00000 0.00001 0.00001 2.06561 R7 2.06346 -0.00008 0.00000 -0.00004 -0.00004 2.06342 A1 1.94596 0.00004 0.00000 0.00009 0.00009 1.94604 A2 1.85853 0.00073 0.00000 0.00255 0.00255 1.86109 A3 1.89191 -0.00072 0.00000 -0.00260 -0.00260 1.88930 A4 1.93642 0.00043 0.00000 0.00147 0.00147 1.93788 A5 1.95138 -0.00047 0.00000 -0.00136 -0.00136 1.95002 A6 1.87570 0.00002 0.00000 -0.00006 -0.00006 1.87565 A7 1.94597 0.00004 0.00000 0.00009 0.00009 1.94605 A8 1.93642 0.00043 0.00000 0.00147 0.00147 1.93789 A9 1.95138 -0.00047 0.00000 -0.00136 -0.00136 1.95002 A10 1.85853 0.00073 0.00000 0.00255 0.00255 1.86108 A11 1.89190 -0.00072 0.00000 -0.00260 -0.00260 1.88930 A12 1.87570 0.00002 0.00000 -0.00006 -0.00006 1.87564 D1 1.33517 -0.00214 0.00000 0.00000 0.00000 1.33517 D2 -2.87958 -0.00091 0.00000 0.00423 0.00423 -2.87535 D3 -0.78589 -0.00091 0.00000 0.00425 0.00425 -0.78164 D4 -2.87958 -0.00091 0.00000 0.00423 0.00423 -2.87535 D5 -0.81115 0.00032 0.00000 0.00846 0.00846 -0.80269 D6 1.28254 0.00032 0.00000 0.00847 0.00847 1.29101 D7 -0.78589 -0.00091 0.00000 0.00425 0.00425 -0.78164 D8 1.28255 0.00032 0.00000 0.00847 0.00847 1.29102 D9 -2.90695 0.00032 0.00000 0.00849 0.00849 -2.89846 Item Value Threshold Converged? Maximum Force 0.000130 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.006374 0.001800 NO RMS Displacement 0.002847 0.001200 NO Predicted change in Energy=-2.781666D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.071159 -0.623695 0.198557 2 6 0 0.007167 0.003697 1.089588 3 6 0 1.428588 -0.003694 1.657778 4 1 0 2.099547 0.623694 1.066262 5 1 0 -0.707494 -0.392973 1.815346 6 1 0 -0.318010 1.012487 0.827135 7 1 0 1.446049 0.392972 2.676191 8 1 0 1.845074 -1.012485 1.691795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092562 0.000000 3 C 2.182423 1.530795 0.000000 4 H 2.649690 2.182429 1.092562 0.000000 5 H 1.752758 1.093075 2.176973 3.078022 0.000000 6 H 1.770067 1.091915 2.184764 2.460269 1.761697 7 H 3.078020 2.176977 1.093075 1.752758 2.448778 8 H 2.460257 2.184761 1.091915 1.770065 2.629574 6 7 8 6 H 0.000000 7 H 2.629584 0.000000 8 H 3.086596 1.761694 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7995345 19.9348422 19.8808228 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1813315803 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000305 -0.000794 0.000763 Rot= 1.000000 0.000066 -0.000000 -0.000166 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8576818288 A.U. after 5 cycles NFock= 5 Conv=0.91D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000556255 0.001866602 -0.001363027 2 6 -0.000562880 -0.002842267 0.001361070 3 6 -0.000530422 0.002842276 0.001374004 4 1 0.000536559 -0.001866605 -0.001370980 5 1 0.000000408 0.000000128 0.000000314 6 1 0.000000870 -0.000000058 -0.000000343 7 1 -0.000000423 -0.000000135 -0.000000101 8 1 -0.000000368 0.000000059 -0.000000936 ------------------------------------------------------------------- Cartesian Forces: Max 0.002842276 RMS 0.001151064 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001878616 RMS 0.000553545 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 154 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.79D-06 DEPred=-2.78D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.98D-02 DXNew= 5.0454D-01 5.9526D-02 Trust test= 1.00D+00 RLast= 1.98D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01364 0.05282 0.05366 0.05426 0.15979 Eigenvalues --- 0.16000 0.16000 0.16000 0.16119 0.16729 Eigenvalues --- 0.28275 0.34627 0.34636 0.34636 0.34636 Eigenvalues --- 0.34648 0.355701000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.36378731D-02 Quartic linear search produced a step of 0.00082. Iteration 1 RMS(Cart)= 0.00000946 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06464 -0.00000 -0.00000 -0.00000 -0.00000 2.06464 R2 2.89278 0.00000 0.00000 0.00000 0.00000 2.89279 R3 2.06561 -0.00000 0.00000 -0.00000 -0.00000 2.06561 R4 2.06342 -0.00000 -0.00000 -0.00000 -0.00000 2.06342 R5 2.06464 -0.00000 -0.00000 -0.00000 -0.00000 2.06464 R6 2.06561 -0.00000 0.00000 -0.00000 -0.00000 2.06561 R7 2.06342 -0.00000 -0.00000 -0.00000 -0.00000 2.06342 A1 1.94604 -0.00001 0.00000 -0.00002 -0.00002 1.94603 A2 1.86109 0.00064 0.00000 0.00001 0.00001 1.86109 A3 1.88930 -0.00062 -0.00000 0.00000 0.00000 1.88931 A4 1.93788 0.00034 0.00000 0.00000 0.00000 1.93788 A5 1.95002 -0.00034 -0.00000 -0.00000 -0.00000 1.95002 A6 1.87565 0.00000 -0.00000 0.00001 0.00001 1.87566 A7 1.94605 -0.00001 0.00000 -0.00002 -0.00002 1.94604 A8 1.93789 0.00034 0.00000 0.00000 0.00000 1.93789 A9 1.95002 -0.00034 -0.00000 -0.00000 -0.00000 1.95002 A10 1.86108 0.00064 0.00000 0.00001 0.00001 1.86109 A11 1.88930 -0.00062 -0.00000 0.00000 0.00000 1.88930 A12 1.87564 0.00000 -0.00000 0.00001 0.00001 1.87565 D1 1.33517 -0.00188 0.00000 0.00000 0.00000 1.33518 D2 -2.87535 -0.00085 0.00000 -0.00000 -0.00000 -2.87535 D3 -0.78164 -0.00085 0.00000 0.00001 0.00001 -0.78163 D4 -2.87535 -0.00085 0.00000 -0.00000 -0.00000 -2.87535 D5 -0.80269 0.00017 0.00001 -0.00001 -0.00000 -0.80269 D6 1.29101 0.00018 0.00001 0.00000 0.00001 1.29102 D7 -0.78164 -0.00085 0.00000 0.00001 0.00001 -0.78163 D8 1.29102 0.00018 0.00001 0.00000 0.00001 1.29103 D9 -2.89846 0.00019 0.00001 0.00001 0.00002 -2.89844 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000027 0.001800 YES RMS Displacement 0.000009 0.001200 YES Predicted change in Energy=-5.866908D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0926 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5308 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0931 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0919 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0926 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0931 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0919 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.5001 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.6323 -DE/DX = 0.0006 ! ! A3 A(1,2,6) 108.2492 -DE/DX = -0.0006 ! ! A4 A(3,2,5) 111.0325 -DE/DX = 0.0003 ! ! A5 A(3,2,6) 111.728 -DE/DX = -0.0003 ! ! A6 A(5,2,6) 107.4667 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.5006 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.0328 -DE/DX = 0.0003 ! ! A9 A(2,3,8) 111.7278 -DE/DX = -0.0003 ! ! A10 A(4,3,7) 106.6322 -DE/DX = 0.0006 ! ! A11 A(4,3,8) 108.249 -DE/DX = -0.0006 ! ! A12 A(7,3,8) 107.4663 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 76.4998 -DE/DX = -0.0019 ! ! D2 D(1,2,3,7) -164.7452 -DE/DX = -0.0009 ! ! D3 D(1,2,3,8) -44.7849 -DE/DX = -0.0008 ! ! D4 D(5,2,3,4) -164.7456 -DE/DX = -0.0009 ! ! D5 D(5,2,3,7) -45.9906 -DE/DX = 0.0002 ! ! D6 D(5,2,3,8) 73.9697 -DE/DX = 0.0002 ! ! D7 D(6,2,3,4) -44.7849 -DE/DX = -0.0008 ! ! D8 D(6,2,3,7) 73.9701 -DE/DX = 0.0002 ! ! D9 D(6,2,3,8) -166.0697 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00075207 RMS(Int)= 0.00126577 Iteration 2 RMS(Cart)= 0.00000137 RMS(Int)= 0.00126577 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126577 Iteration 1 RMS(Cart)= 0.00044279 RMS(Int)= 0.00074489 Iteration 2 RMS(Cart)= 0.00026071 RMS(Int)= 0.00083019 Iteration 3 RMS(Cart)= 0.00015349 RMS(Int)= 0.00094549 Iteration 4 RMS(Cart)= 0.00009036 RMS(Int)= 0.00102858 Iteration 5 RMS(Cart)= 0.00005319 RMS(Int)= 0.00108149 Iteration 6 RMS(Cart)= 0.00003131 RMS(Int)= 0.00111381 Iteration 7 RMS(Cart)= 0.00001843 RMS(Int)= 0.00113320 Iteration 8 RMS(Cart)= 0.00001085 RMS(Int)= 0.00114473 Iteration 9 RMS(Cart)= 0.00000639 RMS(Int)= 0.00115156 Iteration 10 RMS(Cart)= 0.00000376 RMS(Int)= 0.00115560 Iteration 11 RMS(Cart)= 0.00000221 RMS(Int)= 0.00115798 Iteration 12 RMS(Cart)= 0.00000130 RMS(Int)= 0.00115938 Iteration 13 RMS(Cart)= 0.00000077 RMS(Int)= 0.00116020 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.072584 -0.625733 0.199969 2 6 0 0.007511 0.004637 1.088738 3 6 0 1.428924 -0.004634 1.656925 4 1 0 2.099606 0.625732 1.068267 5 1 0 -0.706274 -0.392167 1.815285 6 1 0 -0.318170 1.013352 0.826625 7 1 0 1.445207 0.392166 2.675306 8 1 0 1.845541 -1.013351 1.691536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092562 0.000000 3 C 2.182433 1.530797 0.000000 4 H 2.653020 2.182439 1.092563 0.000000 5 H 1.750818 1.093075 2.175852 3.076868 0.000000 6 H 1.771895 1.091915 2.185870 2.460544 1.761692 7 H 3.076866 2.175855 1.093075 1.750818 2.446157 8 H 2.460533 2.185868 1.091915 1.771893 2.629247 6 7 8 6 H 0.000000 7 H 2.629256 0.000000 8 H 3.088242 1.761689 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.8010798 19.9407067 19.8748891 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1814085422 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000357 0.000874 -0.000893 Rot= 1.000000 -0.000073 0.000000 0.000182 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8576387176 A.U. after 6 cycles NFock= 6 Conv=0.29D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000608617 0.002126644 -0.001575141 2 6 -0.000669229 -0.003430950 0.001585944 3 6 -0.000608399 0.003430952 0.001610235 4 1 0.000644841 -0.002126634 -0.001560734 5 1 -0.000086461 0.000121725 0.000095493 6 1 0.000117723 -0.000084362 -0.000117888 7 1 -0.000003101 -0.000121736 0.000128727 8 1 -0.000003991 0.000084360 -0.000166636 ------------------------------------------------------------------- Cartesian Forces: Max 0.003430952 RMS 0.001359379 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002186970 RMS 0.000647804 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 155 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01363 0.05265 0.05366 0.05442 0.15979 Eigenvalues --- 0.16000 0.16000 0.16000 0.16119 0.16729 Eigenvalues --- 0.28275 0.34627 0.34636 0.34636 0.34636 Eigenvalues --- 0.34648 0.355701000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.60433761D-06 EMin= 1.36342187D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00285533 RMS(Int)= 0.00000651 Iteration 2 RMS(Cart)= 0.00000637 RMS(Int)= 0.00000140 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000140 Iteration 1 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06464 0.00001 0.00000 -0.00002 -0.00002 2.06462 R2 2.89279 0.00002 0.00000 0.00023 0.00023 2.89301 R3 2.06561 0.00008 0.00000 0.00001 0.00001 2.06562 R4 2.06342 -0.00008 0.00000 -0.00004 -0.00004 2.06338 R5 2.06464 0.00001 0.00000 -0.00002 -0.00002 2.06463 R6 2.06561 0.00008 0.00000 0.00001 0.00001 2.06562 R7 2.06342 -0.00008 0.00000 -0.00004 -0.00004 2.06338 A1 1.94606 0.00004 0.00000 0.00009 0.00009 1.94614 A2 1.85812 0.00075 0.00000 0.00256 0.00256 1.86067 A3 1.89216 -0.00074 0.00000 -0.00261 -0.00261 1.88955 A4 1.93632 0.00044 0.00000 0.00147 0.00147 1.93779 A5 1.95158 -0.00047 0.00000 -0.00136 -0.00136 1.95022 A6 1.87564 0.00002 0.00000 -0.00006 -0.00006 1.87558 A7 1.94606 0.00004 0.00000 0.00009 0.00009 1.94615 A8 1.93632 0.00044 0.00000 0.00147 0.00147 1.93779 A9 1.95157 -0.00047 0.00000 -0.00136 -0.00136 1.95021 A10 1.85811 0.00075 0.00000 0.00256 0.00256 1.86067 A11 1.89216 -0.00074 0.00000 -0.00261 -0.00261 1.88955 A12 1.87563 0.00002 0.00000 -0.00006 -0.00006 1.87558 D1 1.34390 -0.00219 0.00000 0.00000 0.00000 1.34390 D2 -2.87138 -0.00093 0.00000 0.00424 0.00424 -2.86713 D3 -0.77771 -0.00093 0.00000 0.00426 0.00426 -0.77345 D4 -2.87138 -0.00093 0.00000 0.00424 0.00424 -2.86714 D5 -0.80347 0.00033 0.00000 0.00848 0.00848 -0.79499 D6 1.29020 0.00033 0.00000 0.00850 0.00850 1.29870 D7 -0.77771 -0.00093 0.00000 0.00426 0.00426 -0.77345 D8 1.29020 0.00033 0.00000 0.00850 0.00850 1.29870 D9 -2.89931 0.00033 0.00000 0.00852 0.00852 -2.89079 Item Value Threshold Converged? Maximum Force 0.000130 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.006385 0.001800 NO RMS Displacement 0.002856 0.001200 NO Predicted change in Energy=-2.791833D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.072376 -0.627010 0.200940 2 6 0 0.007158 0.003783 1.089447 3 6 0 1.428691 -0.003780 1.657682 4 1 0 2.098786 0.627009 1.068828 5 1 0 -0.708021 -0.389241 1.816682 6 1 0 -0.316665 1.012039 0.823393 7 1 0 1.445510 0.389240 2.677522 8 1 0 1.846678 -1.012038 1.688157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092552 0.000000 3 C 2.182594 1.530916 0.000000 4 H 2.653250 2.182600 1.092553 0.000000 5 H 1.752484 1.093077 2.177016 3.077371 0.000000 6 H 1.770200 1.091891 2.184993 2.458228 1.761638 7 H 3.077369 2.177020 1.093078 1.752484 2.446380 8 H 2.458217 2.184990 1.091891 1.770198 2.632657 6 7 8 6 H 0.000000 7 H 2.632667 0.000000 8 H 3.086221 1.761635 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.8054437 19.9325690 19.8771817 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1799096874 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.75D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000308 -0.000794 0.000770 Rot= 1.000000 0.000066 -0.000000 -0.000166 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8576415144 A.U. after 5 cycles NFock= 5 Conv=0.93D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000572731 0.001904330 -0.001403064 2 6 -0.000579572 -0.002899869 0.001401033 3 6 -0.000545877 0.002899878 0.001414463 4 1 0.000552220 -0.001904325 -0.001411338 5 1 0.000000424 0.000000115 0.000000329 6 1 0.000000895 -0.000000055 -0.000000353 7 1 -0.000000445 -0.000000130 -0.000000098 8 1 -0.000000375 0.000000057 -0.000000970 ------------------------------------------------------------------- Cartesian Forces: Max 0.002899878 RMS 0.001177256 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001923259 RMS 0.000566681 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 155 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.80D-06 DEPred=-2.79D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.99D-02 DXNew= 5.0454D-01 5.9703D-02 Trust test= 1.00D+00 RLast= 1.99D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01361 0.05279 0.05366 0.05427 0.15978 Eigenvalues --- 0.16000 0.16000 0.16000 0.16119 0.16729 Eigenvalues --- 0.28274 0.34627 0.34636 0.34636 0.34636 Eigenvalues --- 0.34648 0.355701000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.36095550D-02 Quartic linear search produced a step of 0.00085. Iteration 1 RMS(Cart)= 0.00000972 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06462 -0.00000 -0.00000 -0.00000 -0.00000 2.06462 R2 2.89301 0.00000 0.00000 0.00000 0.00000 2.89302 R3 2.06562 -0.00000 0.00000 -0.00000 -0.00000 2.06562 R4 2.06338 -0.00000 -0.00000 -0.00000 -0.00000 2.06338 R5 2.06463 -0.00000 -0.00000 -0.00000 -0.00000 2.06462 R6 2.06562 -0.00000 0.00000 -0.00000 -0.00000 2.06562 R7 2.06338 -0.00000 -0.00000 -0.00000 -0.00000 2.06338 A1 1.94614 -0.00001 0.00000 -0.00002 -0.00002 1.94613 A2 1.86067 0.00066 0.00000 0.00001 0.00001 1.86068 A3 1.88955 -0.00063 -0.00000 0.00000 0.00000 1.88956 A4 1.93779 0.00035 0.00000 0.00000 0.00000 1.93779 A5 1.95022 -0.00034 -0.00000 -0.00000 -0.00000 1.95022 A6 1.87558 0.00000 -0.00000 0.00001 0.00001 1.87559 A7 1.94615 -0.00001 0.00000 -0.00002 -0.00002 1.94613 A8 1.93779 0.00035 0.00000 0.00000 0.00000 1.93780 A9 1.95021 -0.00034 -0.00000 -0.00000 -0.00000 1.95021 A10 1.86067 0.00066 0.00000 0.00001 0.00001 1.86068 A11 1.88955 -0.00063 -0.00000 0.00000 0.00000 1.88955 A12 1.87558 0.00000 -0.00000 0.00001 0.00001 1.87558 D1 1.34390 -0.00192 0.00000 0.00000 0.00000 1.34390 D2 -2.86713 -0.00087 0.00000 -0.00000 -0.00000 -2.86713 D3 -0.77345 -0.00087 0.00000 0.00001 0.00001 -0.77344 D4 -2.86714 -0.00087 0.00000 -0.00000 -0.00000 -2.86714 D5 -0.79499 0.00017 0.00001 -0.00001 -0.00000 -0.79499 D6 1.29870 0.00018 0.00001 0.00000 0.00001 1.29871 D7 -0.77345 -0.00087 0.00000 0.00001 0.00001 -0.77344 D8 1.29870 0.00018 0.00001 0.00000 0.00001 1.29871 D9 -2.89079 0.00019 0.00001 0.00002 0.00002 -2.89077 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000028 0.001800 YES RMS Displacement 0.000010 0.001200 YES Predicted change in Energy=-6.001836D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0926 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5309 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0931 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0919 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0926 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0931 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0919 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.5058 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.6087 -DE/DX = 0.0007 ! ! A3 A(1,2,6) 108.2635 -DE/DX = -0.0006 ! ! A4 A(3,2,5) 111.0272 -DE/DX = 0.0003 ! ! A5 A(3,2,6) 111.7393 -DE/DX = -0.0003 ! ! A6 A(5,2,6) 107.4629 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.5063 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.0275 -DE/DX = 0.0003 ! ! A9 A(2,3,8) 111.7391 -DE/DX = -0.0003 ! ! A10 A(4,3,7) 106.6086 -DE/DX = 0.0007 ! ! A11 A(4,3,8) 108.2633 -DE/DX = -0.0006 ! ! A12 A(7,3,8) 107.4626 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 76.9998 -DE/DX = -0.0019 ! ! D2 D(1,2,3,7) -164.2747 -DE/DX = -0.0009 ! ! D3 D(1,2,3,8) -44.3152 -DE/DX = -0.0009 ! ! D4 D(5,2,3,4) -164.2751 -DE/DX = -0.0009 ! ! D5 D(5,2,3,7) -45.5496 -DE/DX = 0.0002 ! ! D6 D(5,2,3,8) 74.4099 -DE/DX = 0.0002 ! ! D7 D(6,2,3,4) -44.3153 -DE/DX = -0.0009 ! ! D8 D(6,2,3,7) 74.4102 -DE/DX = 0.0002 ! ! D9 D(6,2,3,8) -165.6303 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00075284 RMS(Int)= 0.00126574 Iteration 2 RMS(Cart)= 0.00000136 RMS(Int)= 0.00126574 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126574 Iteration 1 RMS(Cart)= 0.00044322 RMS(Int)= 0.00074484 Iteration 2 RMS(Cart)= 0.00026096 RMS(Int)= 0.00083014 Iteration 3 RMS(Cart)= 0.00015363 RMS(Int)= 0.00094542 Iteration 4 RMS(Cart)= 0.00009043 RMS(Int)= 0.00102851 Iteration 5 RMS(Cart)= 0.00005323 RMS(Int)= 0.00108141 Iteration 6 RMS(Cart)= 0.00003133 RMS(Int)= 0.00111371 Iteration 7 RMS(Cart)= 0.00001844 RMS(Int)= 0.00113310 Iteration 8 RMS(Cart)= 0.00001086 RMS(Int)= 0.00114463 Iteration 9 RMS(Cart)= 0.00000639 RMS(Int)= 0.00115145 Iteration 10 RMS(Cart)= 0.00000376 RMS(Int)= 0.00115549 Iteration 11 RMS(Cart)= 0.00000221 RMS(Int)= 0.00115786 Iteration 12 RMS(Cart)= 0.00000130 RMS(Int)= 0.00115927 Iteration 13 RMS(Cart)= 0.00000077 RMS(Int)= 0.00116009 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.073806 -0.629040 0.202361 2 6 0 0.007504 0.004720 1.088594 3 6 0 1.429029 -0.004717 1.656825 4 1 0 2.098842 0.629039 1.070842 5 1 0 -0.706794 -0.388438 1.816621 6 1 0 -0.316828 1.012902 0.822879 7 1 0 1.444663 0.388437 2.676632 8 1 0 1.847151 -1.012900 1.687898 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092553 0.000000 3 C 2.182604 1.530918 0.000000 4 H 2.656581 2.182610 1.092553 0.000000 5 H 1.750542 1.093077 2.175894 3.076205 0.000000 6 H 1.772026 1.091891 2.186099 2.458516 1.761633 7 H 3.076203 2.175898 1.093078 1.750542 2.443752 8 H 2.458504 2.186097 1.091891 1.772025 2.632329 6 7 8 6 H 0.000000 7 H 2.632338 0.000000 8 H 3.087869 1.761629 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.8070166 19.9384445 19.8712404 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1799894902 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.75D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000359 0.000871 -0.000898 Rot= 1.000000 -0.000073 0.000000 0.000182 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8575974600 A.U. after 6 cycles NFock= 6 Conv=0.29D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000625490 0.002163260 -0.001616303 2 6 -0.000686807 -0.003486666 0.001627179 3 6 -0.000624088 0.003486668 0.001652226 4 1 0.000660990 -0.002163242 -0.001602182 5 1 -0.000086288 0.000122367 0.000095045 6 1 0.000117472 -0.000084924 -0.000117823 7 1 -0.000002917 -0.000122386 0.000128285 8 1 -0.000003851 0.000084923 -0.000166427 ------------------------------------------------------------------- Cartesian Forces: Max 0.003486668 RMS 0.001385220 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002231537 RMS 0.000660848 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 156 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01361 0.05262 0.05366 0.05443 0.15979 Eigenvalues --- 0.16000 0.16000 0.16000 0.16120 0.16729 Eigenvalues --- 0.28274 0.34627 0.34636 0.34636 0.34636 Eigenvalues --- 0.34648 0.355701000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.62572368D-06 EMin= 1.36059101D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00286503 RMS(Int)= 0.00000655 Iteration 2 RMS(Cart)= 0.00000641 RMS(Int)= 0.00000141 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000141 Iteration 1 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06463 0.00001 0.00000 -0.00002 -0.00002 2.06461 R2 2.89302 0.00002 0.00000 0.00023 0.00023 2.89325 R3 2.06562 0.00008 0.00000 0.00000 0.00000 2.06562 R4 2.06338 -0.00008 0.00000 -0.00004 -0.00004 2.06333 R5 2.06463 0.00001 0.00000 -0.00002 -0.00002 2.06461 R6 2.06562 0.00008 0.00000 0.00000 0.00000 2.06562 R7 2.06338 -0.00008 0.00000 -0.00004 -0.00004 2.06333 A1 1.94615 0.00004 0.00000 0.00009 0.00009 1.94624 A2 1.85770 0.00076 0.00000 0.00257 0.00257 1.86027 A3 1.89241 -0.00075 0.00000 -0.00262 -0.00262 1.88979 A4 1.93623 0.00045 0.00000 0.00148 0.00148 1.93770 A5 1.95177 -0.00048 0.00000 -0.00136 -0.00136 1.95041 A6 1.87557 0.00002 0.00000 -0.00006 -0.00006 1.87551 A7 1.94616 0.00004 0.00000 0.00009 0.00009 1.94625 A8 1.93623 0.00045 0.00000 0.00148 0.00148 1.93771 A9 1.95177 -0.00048 0.00000 -0.00136 -0.00136 1.95041 A10 1.85770 0.00076 0.00000 0.00257 0.00257 1.86027 A11 1.89241 -0.00075 0.00000 -0.00262 -0.00262 1.88979 A12 1.87557 0.00002 0.00000 -0.00006 -0.00006 1.87551 D1 1.35262 -0.00223 0.00000 0.00000 0.00000 1.35263 D2 -2.86316 -0.00095 0.00000 0.00425 0.00426 -2.85891 D3 -0.76951 -0.00095 0.00000 0.00427 0.00427 -0.76524 D4 -2.86317 -0.00095 0.00000 0.00425 0.00426 -2.85892 D5 -0.79578 0.00033 0.00000 0.00851 0.00851 -0.78727 D6 1.29788 0.00033 0.00000 0.00853 0.00853 1.30641 D7 -0.76951 -0.00095 0.00000 0.00427 0.00427 -0.76524 D8 1.29789 0.00033 0.00000 0.00853 0.00853 1.30641 D9 -2.89164 0.00033 0.00000 0.00854 0.00854 -2.88310 Item Value Threshold Converged? Maximum Force 0.000130 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.006397 0.001800 NO RMS Displacement 0.002866 0.001200 NO Predicted change in Energy=-2.802295D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.073599 -0.630317 0.203339 2 6 0 0.007147 0.003867 1.089308 3 6 0 1.428794 -0.003863 1.657589 4 1 0 2.098018 0.630315 1.071409 5 1 0 -0.708549 -0.385494 1.818007 6 1 0 -0.315320 1.011572 0.819641 7 1 0 1.444980 0.385492 2.678846 8 1 0 1.848291 -1.011571 1.684513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092543 0.000000 3 C 2.182767 1.531040 0.000000 4 H 2.656813 2.182774 1.092543 0.000000 5 H 1.752213 1.093080 2.177065 3.076702 0.000000 6 H 1.770326 1.091868 2.185224 2.456205 1.761578 7 H 3.076700 2.177069 1.093080 1.752213 2.444002 8 H 2.456194 2.185221 1.091868 1.770325 2.635758 6 7 8 6 H 0.000000 7 H 2.635768 0.000000 8 H 3.085826 1.761574 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.8114948 19.9302058 19.8734827 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1784518458 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.75D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000310 -0.000793 0.000776 Rot= 1.000000 0.000066 -0.000000 -0.000166 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8576002675 A.U. after 5 cycles NFock= 5 Conv=0.95D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000589011 0.001940633 -0.001442630 2 6 -0.000596066 -0.002955308 0.001440526 3 6 -0.000561151 0.002955317 0.001454442 4 1 0.000567697 -0.001940621 -0.001451221 5 1 0.000000440 0.000000102 0.000000345 6 1 0.000000919 -0.000000051 -0.000000362 7 1 -0.000000467 -0.000000126 -0.000000096 8 1 -0.000000383 0.000000054 -0.000001005 ------------------------------------------------------------------- Cartesian Forces: Max 0.002955317 RMS 0.001202722 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001966808 RMS 0.000579494 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 156 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.81D-06 DEPred=-2.80D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.00D-02 DXNew= 5.0454D-01 5.9884D-02 Trust test= 1.00D+00 RLast= 2.00D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01358 0.05277 0.05365 0.05427 0.15978 Eigenvalues --- 0.16000 0.16000 0.16000 0.16120 0.16728 Eigenvalues --- 0.28273 0.34627 0.34636 0.34636 0.34636 Eigenvalues --- 0.34648 0.355711000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.35805853D-02 Quartic linear search produced a step of 0.00087. Iteration 1 RMS(Cart)= 0.00000998 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06461 -0.00000 -0.00000 -0.00000 -0.00000 2.06461 R2 2.89325 0.00000 0.00000 0.00000 0.00000 2.89325 R3 2.06562 -0.00000 0.00000 -0.00000 -0.00000 2.06562 R4 2.06333 -0.00000 -0.00000 -0.00000 -0.00000 2.06333 R5 2.06461 -0.00000 -0.00000 -0.00000 -0.00000 2.06461 R6 2.06562 -0.00000 0.00000 -0.00000 -0.00000 2.06562 R7 2.06333 -0.00000 -0.00000 -0.00000 -0.00000 2.06333 A1 1.94624 -0.00001 0.00000 -0.00002 -0.00002 1.94622 A2 1.86027 0.00067 0.00000 0.00001 0.00001 1.86027 A3 1.88979 -0.00064 -0.00000 0.00000 0.00000 1.88980 A4 1.93770 0.00035 0.00000 0.00000 0.00000 1.93771 A5 1.95041 -0.00035 -0.00000 -0.00000 -0.00000 1.95041 A6 1.87551 0.00000 -0.00000 0.00001 0.00001 1.87552 A7 1.94625 -0.00001 0.00000 -0.00002 -0.00002 1.94623 A8 1.93771 0.00035 0.00000 0.00000 0.00000 1.93771 A9 1.95041 -0.00035 -0.00000 -0.00000 -0.00000 1.95041 A10 1.86027 0.00067 0.00000 0.00001 0.00001 1.86027 A11 1.88979 -0.00064 -0.00000 0.00000 0.00000 1.88979 A12 1.87551 0.00000 -0.00000 0.00001 0.00001 1.87552 D1 1.35263 -0.00197 0.00000 0.00000 0.00000 1.35263 D2 -2.85891 -0.00089 0.00000 -0.00000 -0.00000 -2.85891 D3 -0.76524 -0.00089 0.00000 0.00001 0.00001 -0.76522 D4 -2.85892 -0.00089 0.00000 -0.00000 -0.00000 -2.85892 D5 -0.78727 0.00018 0.00001 -0.00001 -0.00000 -0.78727 D6 1.30641 0.00019 0.00001 0.00000 0.00001 1.30642 D7 -0.76524 -0.00089 0.00000 0.00001 0.00001 -0.76522 D8 1.30641 0.00019 0.00001 0.00000 0.00001 1.30642 D9 -2.88310 0.00020 0.00001 0.00002 0.00002 -2.88308 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000029 0.001800 YES RMS Displacement 0.000010 0.001200 YES Predicted change in Energy=-6.132986D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0925 -DE/DX = 0.0 ! ! R2 R(2,3) 1.531 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0931 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0919 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0925 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0931 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0919 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.5115 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.5855 -DE/DX = 0.0007 ! ! A3 A(1,2,6) 108.2772 -DE/DX = -0.0006 ! ! A4 A(3,2,5) 111.0222 -DE/DX = 0.0004 ! ! A5 A(3,2,6) 111.7504 -DE/DX = -0.0004 ! ! A6 A(5,2,6) 107.4591 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.512 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.0225 -DE/DX = 0.0004 ! ! A9 A(2,3,8) 111.7502 -DE/DX = -0.0004 ! ! A10 A(4,3,7) 106.5854 -DE/DX = 0.0007 ! ! A11 A(4,3,8) 108.277 -DE/DX = -0.0006 ! ! A12 A(7,3,8) 107.4587 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 77.4998 -DE/DX = -0.002 ! ! D2 D(1,2,3,7) -163.8035 -DE/DX = -0.0009 ! ! D3 D(1,2,3,8) -43.8448 -DE/DX = -0.0009 ! ! D4 D(5,2,3,4) -163.8039 -DE/DX = -0.0009 ! ! D5 D(5,2,3,7) -45.1072 -DE/DX = 0.0002 ! ! D6 D(5,2,3,8) 74.8515 -DE/DX = 0.0002 ! ! D7 D(6,2,3,4) -43.8448 -DE/DX = -0.0009 ! ! D8 D(6,2,3,7) 74.8519 -DE/DX = 0.0002 ! ! D9 D(6,2,3,8) -165.1894 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00075360 RMS(Int)= 0.00126571 Iteration 2 RMS(Cart)= 0.00000136 RMS(Int)= 0.00126571 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126571 Iteration 1 RMS(Cart)= 0.00044365 RMS(Int)= 0.00074479 Iteration 2 RMS(Cart)= 0.00026120 RMS(Int)= 0.00083008 Iteration 3 RMS(Cart)= 0.00015376 RMS(Int)= 0.00094535 Iteration 4 RMS(Cart)= 0.00009051 RMS(Int)= 0.00102843 Iteration 5 RMS(Cart)= 0.00005327 RMS(Int)= 0.00108132 Iteration 6 RMS(Cart)= 0.00003136 RMS(Int)= 0.00111361 Iteration 7 RMS(Cart)= 0.00001846 RMS(Int)= 0.00113299 Iteration 8 RMS(Cart)= 0.00001086 RMS(Int)= 0.00114452 Iteration 9 RMS(Cart)= 0.00000639 RMS(Int)= 0.00115134 Iteration 10 RMS(Cart)= 0.00000376 RMS(Int)= 0.00115537 Iteration 11 RMS(Cart)= 0.00000221 RMS(Int)= 0.00115775 Iteration 12 RMS(Cart)= 0.00000130 RMS(Int)= 0.00115915 Iteration 13 RMS(Cart)= 0.00000077 RMS(Int)= 0.00115998 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.075034 -0.632339 0.204768 2 6 0 0.007495 0.004800 1.088450 3 6 0 1.429134 -0.004797 1.656728 4 1 0 2.098073 0.632338 1.073433 5 1 0 -0.707315 -0.384695 1.817946 6 1 0 -0.315487 1.012432 0.819124 7 1 0 1.444128 0.384693 2.677951 8 1 0 1.848768 -1.012430 1.684252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092543 0.000000 3 C 2.182778 1.531042 0.000000 4 H 2.660147 2.182784 1.092544 0.000000 5 H 1.750271 1.093079 2.175943 3.075524 0.000000 6 H 1.772152 1.091868 2.186330 2.456504 1.761572 7 H 3.075523 2.175947 1.093080 1.750271 2.441366 8 H 2.456493 2.186327 1.091868 1.772150 2.635429 6 7 8 6 H 0.000000 7 H 2.635439 0.000000 8 H 3.087477 1.761569 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.8130944 19.9360917 19.8675343 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1785344489 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.75D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000361 0.000868 -0.000903 Rot= 1.000000 -0.000072 0.000000 0.000181 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8575552933 A.U. after 6 cycles NFock= 6 Conv=0.29D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000642167 0.002198446 -0.001656982 2 6 -0.000704177 -0.003540196 0.001667947 3 6 -0.000639606 0.003540198 0.001693734 4 1 0.000676946 -0.002198421 -0.001643146 5 1 -0.000086111 0.000123011 0.000094591 6 1 0.000117221 -0.000085487 -0.000117761 7 1 -0.000002731 -0.000123038 0.000127836 8 1 -0.000003708 0.000085486 -0.000166219 ------------------------------------------------------------------- Cartesian Forces: Max 0.003540198 RMS 0.001410333 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002275009 RMS 0.000673572 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 157 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01358 0.05260 0.05365 0.05443 0.15978 Eigenvalues --- 0.16000 0.16000 0.16000 0.16120 0.16728 Eigenvalues --- 0.28273 0.34627 0.34636 0.34636 0.34636 Eigenvalues --- 0.34648 0.355711000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.64768406D-06 EMin= 1.35769512D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00287498 RMS(Int)= 0.00000660 Iteration 2 RMS(Cart)= 0.00000645 RMS(Int)= 0.00000142 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000142 Iteration 1 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06461 0.00001 0.00000 -0.00002 -0.00002 2.06459 R2 2.89325 0.00003 0.00000 0.00024 0.00024 2.89349 R3 2.06562 0.00008 0.00000 0.00000 0.00000 2.06562 R4 2.06333 -0.00008 0.00000 -0.00004 -0.00004 2.06329 R5 2.06461 0.00001 0.00000 -0.00002 -0.00002 2.06459 R6 2.06562 0.00008 0.00000 0.00000 0.00000 2.06563 R7 2.06333 -0.00008 0.00000 -0.00004 -0.00004 2.06329 A1 1.94625 0.00004 0.00000 0.00009 0.00009 1.94634 A2 1.85730 0.00078 0.00000 0.00258 0.00257 1.85987 A3 1.89265 -0.00077 0.00000 -0.00262 -0.00263 1.89002 A4 1.93614 0.00046 0.00000 0.00149 0.00148 1.93762 A5 1.95197 -0.00049 0.00000 -0.00136 -0.00136 1.95061 A6 1.87551 0.00002 0.00000 -0.00006 -0.00006 1.87545 A7 1.94626 0.00004 0.00000 0.00009 0.00009 1.94635 A8 1.93614 0.00046 0.00000 0.00149 0.00148 1.93763 A9 1.95197 -0.00049 0.00000 -0.00136 -0.00136 1.95060 A10 1.85729 0.00078 0.00000 0.00258 0.00257 1.85987 A11 1.89265 -0.00077 0.00000 -0.00262 -0.00263 1.89002 A12 1.87550 0.00002 0.00000 -0.00006 -0.00006 1.87544 D1 1.36135 -0.00228 0.00000 0.00000 0.00000 1.36135 D2 -2.85494 -0.00097 0.00000 0.00427 0.00427 -2.85067 D3 -0.76130 -0.00097 0.00000 0.00429 0.00429 -0.75701 D4 -2.85495 -0.00097 0.00000 0.00427 0.00427 -2.85068 D5 -0.78805 0.00033 0.00000 0.00853 0.00853 -0.77952 D6 1.30559 0.00034 0.00000 0.00855 0.00855 1.31414 D7 -0.76130 -0.00097 0.00000 0.00429 0.00429 -0.75701 D8 1.30560 0.00034 0.00000 0.00855 0.00855 1.31415 D9 -2.88395 0.00034 0.00000 0.00857 0.00857 -2.87538 Item Value Threshold Converged? Maximum Force 0.000130 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.006409 0.001800 NO RMS Displacement 0.002876 0.001200 NO Predicted change in Energy=-2.813051D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.074829 -0.633614 0.205754 2 6 0 0.007134 0.003947 1.089171 3 6 0 1.428899 -0.003944 1.657498 4 1 0 2.097244 0.633613 1.074006 5 1 0 -0.709078 -0.381731 1.819321 6 1 0 -0.313976 1.011085 0.815879 7 1 0 1.444457 0.381730 2.680162 8 1 0 1.849910 -1.011083 1.680861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092533 0.000000 3 C 2.182944 1.531168 0.000000 4 H 2.660381 2.182950 1.092533 0.000000 5 H 1.751946 1.093081 2.177120 3.076014 0.000000 6 H 1.770446 1.091845 2.185456 2.454200 1.761516 7 H 3.076012 2.177125 1.093082 1.751946 2.441646 8 H 2.454188 2.185454 1.091845 1.770444 2.638877 6 7 8 6 H 0.000000 7 H 2.638887 0.000000 8 H 3.085410 1.761512 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.8176848 19.9277533 19.8697277 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1769586685 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.75D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000313 -0.000793 0.000783 Rot= 1.000000 0.000066 0.000000 -0.000166 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8575581116 A.U. after 5 cycles NFock= 5 Conv=0.97D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000605078 0.001975493 -0.001481686 2 6 -0.000612343 -0.003008551 0.001479511 3 6 -0.000576231 0.003008560 0.001493905 4 1 0.000582976 -0.001975474 -0.001490590 5 1 0.000000455 0.000000090 0.000000363 6 1 0.000000943 -0.000000047 -0.000000370 7 1 -0.000000487 -0.000000122 -0.000000094 8 1 -0.000000390 0.000000052 -0.000001039 ------------------------------------------------------------------- Cartesian Forces: Max 0.003008560 RMS 0.001227444 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002009235 RMS 0.000591976 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 157 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.82D-06 DEPred=-2.81D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.00D-02 DXNew= 5.0454D-01 6.0071D-02 Trust test= 1.00D+00 RLast= 2.00D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01355 0.05274 0.05364 0.05428 0.15978 Eigenvalues --- 0.16000 0.16000 0.16000 0.16121 0.16728 Eigenvalues --- 0.28273 0.34627 0.34636 0.34636 0.34636 Eigenvalues --- 0.34648 0.355711000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.35509858D-02 Quartic linear search produced a step of 0.00089. Iteration 1 RMS(Cart)= 0.00001023 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06459 -0.00000 -0.00000 -0.00000 -0.00000 2.06459 R2 2.89349 0.00000 0.00000 0.00000 0.00000 2.89349 R3 2.06562 -0.00000 0.00000 -0.00000 -0.00000 2.06562 R4 2.06329 -0.00000 -0.00000 -0.00000 -0.00000 2.06329 R5 2.06459 -0.00000 -0.00000 -0.00000 -0.00000 2.06459 R6 2.06563 -0.00000 0.00000 -0.00000 -0.00000 2.06562 R7 2.06329 -0.00000 -0.00000 -0.00000 -0.00000 2.06329 A1 1.94634 -0.00001 0.00000 -0.00002 -0.00002 1.94632 A2 1.85987 0.00069 0.00000 0.00001 0.00001 1.85988 A3 1.89002 -0.00066 -0.00000 0.00000 0.00000 1.89003 A4 1.93762 0.00036 0.00000 0.00000 0.00000 1.93762 A5 1.95061 -0.00036 -0.00000 -0.00000 -0.00000 1.95061 A6 1.87545 0.00000 -0.00000 0.00001 0.00001 1.87546 A7 1.94635 -0.00001 0.00000 -0.00002 -0.00002 1.94633 A8 1.93763 0.00036 0.00000 0.00000 0.00000 1.93763 A9 1.95060 -0.00036 -0.00000 -0.00000 -0.00000 1.95060 A10 1.85987 0.00069 0.00000 0.00001 0.00001 1.85987 A11 1.89002 -0.00066 -0.00000 0.00000 0.00000 1.89002 A12 1.87544 0.00000 -0.00000 0.00001 0.00001 1.87545 D1 1.36135 -0.00201 0.00000 0.00000 0.00000 1.36135 D2 -2.85067 -0.00091 0.00000 -0.00000 -0.00000 -2.85067 D3 -0.75701 -0.00090 0.00000 0.00001 0.00001 -0.75700 D4 -2.85068 -0.00091 0.00000 -0.00000 -0.00000 -2.85068 D5 -0.77952 0.00018 0.00001 -0.00001 -0.00000 -0.77952 D6 1.31414 0.00019 0.00001 0.00000 0.00001 1.31415 D7 -0.75701 -0.00090 0.00000 0.00001 0.00001 -0.75700 D8 1.31415 0.00019 0.00001 0.00000 0.00001 1.31416 D9 -2.87538 0.00020 0.00001 0.00002 0.00002 -2.87535 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000029 0.001800 YES RMS Displacement 0.000010 0.001200 YES Predicted change in Energy=-6.260262D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0925 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5312 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0931 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0918 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0925 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0931 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0918 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.5172 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.5626 -DE/DX = 0.0007 ! ! A3 A(1,2,6) 108.2903 -DE/DX = -0.0007 ! ! A4 A(3,2,5) 111.0176 -DE/DX = 0.0004 ! ! A5 A(3,2,6) 111.7615 -DE/DX = -0.0004 ! ! A6 A(5,2,6) 107.4551 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.5177 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.0179 -DE/DX = 0.0004 ! ! A9 A(2,3,8) 111.7613 -DE/DX = -0.0004 ! ! A10 A(4,3,7) 106.5626 -DE/DX = 0.0007 ! ! A11 A(4,3,8) 108.2902 -DE/DX = -0.0007 ! ! A12 A(7,3,8) 107.4547 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 77.9998 -DE/DX = -0.002 ! ! D2 D(1,2,3,7) -163.3315 -DE/DX = -0.0009 ! ! D3 D(1,2,3,8) -43.3736 -DE/DX = -0.0009 ! ! D4 D(5,2,3,4) -163.3319 -DE/DX = -0.0009 ! ! D5 D(5,2,3,7) -44.6633 -DE/DX = 0.0002 ! ! D6 D(5,2,3,8) 75.2947 -DE/DX = 0.0002 ! ! D7 D(6,2,3,4) -43.3736 -DE/DX = -0.0009 ! ! D8 D(6,2,3,7) 75.2951 -DE/DX = 0.0002 ! ! D9 D(6,2,3,8) -164.747 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00075437 RMS(Int)= 0.00126568 Iteration 2 RMS(Cart)= 0.00000136 RMS(Int)= 0.00126568 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126568 Iteration 1 RMS(Cart)= 0.00044409 RMS(Int)= 0.00074474 Iteration 2 RMS(Cart)= 0.00026144 RMS(Int)= 0.00083003 Iteration 3 RMS(Cart)= 0.00015390 RMS(Int)= 0.00094529 Iteration 4 RMS(Cart)= 0.00009058 RMS(Int)= 0.00102835 Iteration 5 RMS(Cart)= 0.00005332 RMS(Int)= 0.00108122 Iteration 6 RMS(Cart)= 0.00003138 RMS(Int)= 0.00111352 Iteration 7 RMS(Cart)= 0.00001847 RMS(Int)= 0.00113289 Iteration 8 RMS(Cart)= 0.00001087 RMS(Int)= 0.00114441 Iteration 9 RMS(Cart)= 0.00000640 RMS(Int)= 0.00115123 Iteration 10 RMS(Cart)= 0.00000377 RMS(Int)= 0.00115526 Iteration 11 RMS(Cart)= 0.00000222 RMS(Int)= 0.00115764 Iteration 12 RMS(Cart)= 0.00000130 RMS(Int)= 0.00115904 Iteration 13 RMS(Cart)= 0.00000077 RMS(Int)= 0.00115986 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.076269 -0.635629 0.207192 2 6 0 0.007483 0.004878 1.088308 3 6 0 1.429240 -0.004875 1.656632 4 1 0 2.097296 0.635628 1.076040 5 1 0 -0.707837 -0.380935 1.819260 6 1 0 -0.314146 1.011942 0.815358 7 1 0 1.443600 0.380934 2.679262 8 1 0 1.850393 -1.011940 1.680600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092533 0.000000 3 C 2.182954 1.531170 0.000000 4 H 2.663716 2.182960 1.092534 0.000000 5 H 1.750003 1.093081 2.175998 3.074825 0.000000 6 H 1.772270 1.091844 2.186562 2.454511 1.761510 7 H 3.074823 2.176003 1.093082 1.750003 2.439002 8 H 2.454499 2.186560 1.091844 1.772268 2.638547 6 7 8 6 H 0.000000 7 H 2.638557 0.000000 8 H 3.087065 1.761506 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.8193101 19.9336492 19.8637728 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1770440363 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.75D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000363 0.000865 -0.000908 Rot= 1.000000 -0.000072 0.000000 0.000181 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8575122416 A.U. after 6 cycles NFock= 6 Conv=0.29D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000658632 0.002232181 -0.001697139 2 6 -0.000721321 -0.003591507 0.001708210 3 6 -0.000654940 0.003591509 0.001734719 4 1 0.000692696 -0.002232150 -0.001683589 5 1 -0.000085931 0.000123656 0.000094133 6 1 0.000116969 -0.000086051 -0.000117701 7 1 -0.000002542 -0.000123691 0.000127380 8 1 -0.000003563 0.000086052 -0.000166015 ------------------------------------------------------------------- Cartesian Forces: Max 0.003591509 RMS 0.001434701 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002317354 RMS 0.000685968 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 158 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01355 0.05257 0.05365 0.05444 0.15978 Eigenvalues --- 0.16000 0.16000 0.16000 0.16121 0.16728 Eigenvalues --- 0.28273 0.34627 0.34636 0.34636 0.34636 Eigenvalues --- 0.34648 0.355711000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.67021414D-06 EMin= 1.35473638D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00288517 RMS(Int)= 0.00000665 Iteration 2 RMS(Cart)= 0.00000650 RMS(Int)= 0.00000143 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000143 Iteration 1 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06459 0.00001 0.00000 -0.00002 -0.00002 2.06457 R2 2.89349 0.00003 0.00000 0.00024 0.00024 2.89373 R3 2.06562 0.00008 0.00000 0.00000 0.00000 2.06563 R4 2.06329 -0.00008 0.00000 -0.00004 -0.00004 2.06324 R5 2.06459 0.00001 0.00000 -0.00002 -0.00002 2.06457 R6 2.06562 0.00008 0.00000 0.00000 0.00000 2.06563 R7 2.06329 -0.00008 0.00000 -0.00004 -0.00004 2.06324 A1 1.94635 0.00004 0.00000 0.00009 0.00009 1.94644 A2 1.85690 0.00079 0.00000 0.00258 0.00258 1.85948 A3 1.89288 -0.00078 0.00000 -0.00263 -0.00263 1.89024 A4 1.93606 0.00046 0.00000 0.00149 0.00149 1.93755 A5 1.95216 -0.00050 0.00000 -0.00136 -0.00136 1.95080 A6 1.87544 0.00002 0.00000 -0.00006 -0.00006 1.87538 A7 1.94636 0.00004 0.00000 0.00009 0.00009 1.94645 A8 1.93606 0.00046 0.00000 0.00149 0.00149 1.93755 A9 1.95216 -0.00050 0.00000 -0.00136 -0.00136 1.95080 A10 1.85690 0.00079 0.00000 0.00258 0.00258 1.85948 A11 1.89287 -0.00078 0.00000 -0.00263 -0.00263 1.89024 A12 1.87543 0.00002 0.00000 -0.00006 -0.00006 1.87537 D1 1.37008 -0.00232 0.00000 0.00000 0.00000 1.37008 D2 -2.84670 -0.00099 0.00000 0.00428 0.00428 -2.84242 D3 -0.75307 -0.00099 0.00000 0.00430 0.00430 -0.74877 D4 -2.84671 -0.00099 0.00000 0.00428 0.00428 -2.84243 D5 -0.78031 0.00034 0.00000 0.00856 0.00856 -0.77175 D6 1.31332 0.00034 0.00000 0.00858 0.00858 1.32190 D7 -0.75307 -0.00099 0.00000 0.00430 0.00430 -0.74877 D8 1.31333 0.00034 0.00000 0.00858 0.00858 1.32191 D9 -2.87623 0.00034 0.00000 0.00860 0.00860 -2.86763 Item Value Threshold Converged? Maximum Force 0.000130 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.006422 0.001800 NO RMS Displacement 0.002886 0.001200 NO Predicted change in Energy=-2.824098D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.076064 -0.636904 0.208185 2 6 0 0.007118 0.004026 1.089034 3 6 0 1.429004 -0.004023 1.657410 4 1 0 2.096463 0.636902 1.076618 5 1 0 -0.709608 -0.377954 1.820624 6 1 0 -0.312632 1.010577 0.812107 7 1 0 1.443943 0.377952 2.681472 8 1 0 1.851536 -1.010576 1.677201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092523 0.000000 3 C 2.183122 1.531298 0.000000 4 H 2.663951 2.183128 1.092523 0.000000 5 H 1.751683 1.093082 2.177182 3.075307 0.000000 6 H 1.770559 1.091822 2.185691 2.452211 1.761452 7 H 3.075305 2.177187 1.093083 1.751683 2.439310 8 H 2.452200 2.185688 1.091821 1.770557 2.642014 6 7 8 6 H 0.000000 7 H 2.642025 0.000000 8 H 3.084975 1.761448 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.8240106 19.9252122 19.8659189 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1754307891 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.75D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000316 -0.000792 0.000790 Rot= 1.000000 0.000066 0.000000 -0.000165 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8575150712 A.U. after 5 cycles NFock= 5 Conv=0.99D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000620916 0.002008888 -0.001520194 2 6 -0.000628389 -0.003059567 0.001517952 3 6 -0.000591104 0.003059577 0.001532812 4 1 0.000598044 -0.002008864 -0.001529407 5 1 0.000000470 0.000000079 0.000000382 6 1 0.000000967 -0.000000043 -0.000000377 7 1 -0.000000507 -0.000000119 -0.000000092 8 1 -0.000000398 0.000000049 -0.000001074 ------------------------------------------------------------------- Cartesian Forces: Max 0.003059577 RMS 0.001251405 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002050508 RMS 0.000604116 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 158 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.83D-06 DEPred=-2.82D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.01D-02 DXNew= 5.0454D-01 6.0263D-02 Trust test= 1.00D+00 RLast= 2.01D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01352 0.05272 0.05364 0.05429 0.15977 Eigenvalues --- 0.16000 0.16000 0.16000 0.16121 0.16728 Eigenvalues --- 0.28272 0.34627 0.34636 0.34636 0.34636 Eigenvalues --- 0.34648 0.355711000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.35207786D-02 Quartic linear search produced a step of 0.00092. Iteration 1 RMS(Cart)= 0.00001049 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06457 -0.00000 -0.00000 -0.00000 -0.00000 2.06457 R2 2.89373 0.00000 0.00000 0.00000 0.00000 2.89374 R3 2.06563 -0.00000 0.00000 -0.00000 -0.00000 2.06562 R4 2.06324 -0.00000 -0.00000 -0.00000 -0.00000 2.06324 R5 2.06457 -0.00000 -0.00000 -0.00000 -0.00000 2.06457 R6 2.06563 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R7 2.06324 -0.00000 -0.00000 -0.00000 -0.00000 2.06324 A1 1.94644 -0.00001 0.00000 -0.00002 -0.00002 1.94642 A2 1.85948 0.00070 0.00000 0.00001 0.00001 1.85949 A3 1.89024 -0.00067 -0.00000 0.00000 0.00000 1.89024 A4 1.93755 0.00037 0.00000 0.00000 0.00000 1.93755 A5 1.95080 -0.00037 -0.00000 -0.00000 -0.00000 1.95080 A6 1.87538 0.00000 -0.00000 0.00001 0.00001 1.87538 A7 1.94645 -0.00001 0.00000 -0.00002 -0.00002 1.94643 A8 1.93755 0.00037 0.00000 0.00000 0.00000 1.93755 A9 1.95080 -0.00037 -0.00000 -0.00000 -0.00000 1.95079 A10 1.85948 0.00070 0.00000 0.00001 0.00001 1.85948 A11 1.89024 -0.00067 -0.00000 0.00000 0.00000 1.89024 A12 1.87537 0.00000 -0.00000 0.00001 0.00001 1.87538 D1 1.37008 -0.00205 0.00000 0.00000 0.00000 1.37008 D2 -2.84242 -0.00093 0.00000 -0.00000 -0.00000 -2.84242 D3 -0.74877 -0.00092 0.00000 0.00001 0.00001 -0.74876 D4 -2.84243 -0.00093 0.00000 -0.00000 -0.00000 -2.84243 D5 -0.77175 0.00018 0.00001 -0.00001 -0.00000 -0.77175 D6 1.32190 0.00019 0.00001 0.00000 0.00001 1.32191 D7 -0.74877 -0.00092 0.00000 0.00001 0.00001 -0.74876 D8 1.32191 0.00020 0.00001 0.00000 0.00001 1.32192 D9 -2.86763 0.00021 0.00001 0.00002 0.00002 -2.86760 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000030 0.001800 YES RMS Displacement 0.000010 0.001200 YES Predicted change in Energy=-6.383576D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0925 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5313 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0931 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0918 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0925 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0931 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0918 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.5229 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.5402 -DE/DX = 0.0007 ! ! A3 A(1,2,6) 108.3029 -DE/DX = -0.0007 ! ! A4 A(3,2,5) 111.0133 -DE/DX = 0.0004 ! ! A5 A(3,2,6) 111.7725 -DE/DX = -0.0004 ! ! A6 A(5,2,6) 107.4511 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.5234 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.0136 -DE/DX = 0.0004 ! ! A9 A(2,3,8) 111.7724 -DE/DX = -0.0004 ! ! A10 A(4,3,7) 106.5401 -DE/DX = 0.0007 ! ! A11 A(4,3,8) 108.3027 -DE/DX = -0.0007 ! ! A12 A(7,3,8) 107.4507 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 78.4998 -DE/DX = -0.0021 ! ! D2 D(1,2,3,7) -162.8588 -DE/DX = -0.0009 ! ! D3 D(1,2,3,8) -42.9015 -DE/DX = -0.0009 ! ! D4 D(5,2,3,4) -162.8592 -DE/DX = -0.0009 ! ! D5 D(5,2,3,7) -44.2179 -DE/DX = 0.0002 ! ! D6 D(5,2,3,8) 75.7394 -DE/DX = 0.0002 ! ! D7 D(6,2,3,4) -42.9015 -DE/DX = -0.0009 ! ! D8 D(6,2,3,7) 75.7398 -DE/DX = 0.0002 ! ! D9 D(6,2,3,8) -164.3028 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00075514 RMS(Int)= 0.00126565 Iteration 2 RMS(Cart)= 0.00000136 RMS(Int)= 0.00126565 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126565 Iteration 1 RMS(Cart)= 0.00044452 RMS(Int)= 0.00074469 Iteration 2 RMS(Cart)= 0.00026168 RMS(Int)= 0.00082997 Iteration 3 RMS(Cart)= 0.00015403 RMS(Int)= 0.00094522 Iteration 4 RMS(Cart)= 0.00009066 RMS(Int)= 0.00102827 Iteration 5 RMS(Cart)= 0.00005336 RMS(Int)= 0.00108113 Iteration 6 RMS(Cart)= 0.00003140 RMS(Int)= 0.00111342 Iteration 7 RMS(Cart)= 0.00001848 RMS(Int)= 0.00113278 Iteration 8 RMS(Cart)= 0.00001088 RMS(Int)= 0.00114430 Iteration 9 RMS(Cart)= 0.00000640 RMS(Int)= 0.00115112 Iteration 10 RMS(Cart)= 0.00000377 RMS(Int)= 0.00115515 Iteration 11 RMS(Cart)= 0.00000222 RMS(Int)= 0.00115752 Iteration 12 RMS(Cart)= 0.00000130 RMS(Int)= 0.00115892 Iteration 13 RMS(Cart)= 0.00000077 RMS(Int)= 0.00115974 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.077510 -0.638911 0.209631 2 6 0 0.007470 0.004953 1.088167 3 6 0 1.429347 -0.004950 1.656539 4 1 0 2.096514 0.638910 1.078663 5 1 0 -0.708360 -0.377161 1.820563 6 1 0 -0.312805 1.011431 0.811581 7 1 0 1.443081 0.377159 2.680567 8 1 0 1.852024 -1.011430 1.676940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092523 0.000000 3 C 2.183133 1.531300 0.000000 4 H 2.667287 2.183139 1.092523 0.000000 5 H 1.749739 1.093082 2.176060 3.074107 0.000000 6 H 1.772382 1.091821 2.186796 2.452534 1.761447 7 H 3.074105 2.176065 1.093083 1.749739 2.436659 8 H 2.452523 2.186794 1.091821 1.772380 2.641684 6 7 8 6 H 0.000000 7 H 2.641694 0.000000 8 H 3.086632 1.761443 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.8256607 19.9311177 19.8599580 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1755188825 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.75D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000365 0.000861 -0.000912 Rot= 1.000000 -0.000072 0.000000 0.000180 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8574683301 A.U. after 6 cycles NFock= 6 Conv=0.29D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000674870 0.002264445 -0.001736738 2 6 -0.000738222 -0.003640568 0.001747933 3 6 -0.000670074 0.003640570 0.001775145 4 1 0.000708225 -0.002264408 -0.001723473 5 1 -0.000085748 0.000124304 0.000093670 6 1 0.000116717 -0.000086617 -0.000117642 7 1 -0.000002351 -0.000124345 0.000126918 8 1 -0.000003416 0.000086619 -0.000165812 ------------------------------------------------------------------- Cartesian Forces: Max 0.003640570 RMS 0.001458308 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002358544 RMS 0.000698025 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 159 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01352 0.05255 0.05364 0.05445 0.15978 Eigenvalues --- 0.16000 0.16000 0.16000 0.16122 0.16728 Eigenvalues --- 0.28272 0.34627 0.34636 0.34636 0.34636 Eigenvalues --- 0.34648 0.355711000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.69330932D-06 EMin= 1.35171700D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00289560 RMS(Int)= 0.00000669 Iteration 2 RMS(Cart)= 0.00000654 RMS(Int)= 0.00000144 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000144 Iteration 1 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06457 0.00001 0.00000 -0.00002 -0.00002 2.06455 R2 2.89374 0.00003 0.00000 0.00025 0.00025 2.89399 R3 2.06563 0.00008 0.00000 0.00000 0.00000 2.06563 R4 2.06324 -0.00008 0.00000 -0.00004 -0.00004 2.06320 R5 2.06457 0.00001 0.00000 -0.00002 -0.00002 2.06455 R6 2.06563 0.00008 0.00000 0.00000 0.00000 2.06563 R7 2.06324 -0.00008 0.00000 -0.00004 -0.00004 2.06320 A1 1.94645 0.00004 0.00000 0.00009 0.00009 1.94654 A2 1.85651 0.00081 0.00000 0.00259 0.00259 1.85909 A3 1.89309 -0.00079 0.00000 -0.00264 -0.00264 1.89045 A4 1.93598 0.00047 0.00000 0.00150 0.00150 1.93748 A5 1.95235 -0.00050 0.00000 -0.00136 -0.00136 1.95099 A6 1.87537 0.00002 0.00000 -0.00007 -0.00006 1.87530 A7 1.94646 0.00004 0.00000 0.00009 0.00009 1.94655 A8 1.93599 0.00047 0.00000 0.00150 0.00150 1.93748 A9 1.95235 -0.00050 0.00000 -0.00136 -0.00136 1.95099 A10 1.85650 0.00081 0.00000 0.00259 0.00259 1.85909 A11 1.89309 -0.00079 0.00000 -0.00264 -0.00264 1.89045 A12 1.87536 0.00002 0.00000 -0.00007 -0.00006 1.87530 D1 1.37880 -0.00236 0.00000 0.00000 0.00000 1.37881 D2 -2.83845 -0.00101 0.00000 0.00429 0.00429 -2.83416 D3 -0.74483 -0.00101 0.00000 0.00432 0.00432 -0.74052 D4 -2.83846 -0.00101 0.00000 0.00429 0.00429 -2.83417 D5 -0.77253 0.00034 0.00000 0.00858 0.00859 -0.76395 D6 1.32109 0.00034 0.00000 0.00861 0.00861 1.32969 D7 -0.74483 -0.00101 0.00000 0.00432 0.00432 -0.74052 D8 1.32109 0.00034 0.00000 0.00861 0.00861 1.32970 D9 -2.86847 0.00035 0.00000 0.00863 0.00863 -2.85985 Item Value Threshold Converged? Maximum Force 0.000130 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.006435 0.001800 NO RMS Displacement 0.002896 0.001200 NO Predicted change in Energy=-2.835435D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.077306 -0.640184 0.210631 2 6 0 0.007101 0.004101 1.088899 3 6 0 1.429110 -0.004098 1.657324 4 1 0 2.095676 0.640183 1.079247 5 1 0 -0.710139 -0.374160 1.821916 6 1 0 -0.311287 1.010049 0.808325 7 1 0 1.443437 0.374158 2.682774 8 1 0 1.853170 -1.010047 1.673535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092512 0.000000 3 C 2.183304 1.531432 0.000000 4 H 2.667524 2.183310 1.092512 0.000000 5 H 1.751424 1.093082 2.177251 3.074581 0.000000 6 H 1.770665 1.091799 2.185927 2.450240 1.761387 7 H 3.074580 2.177256 1.093083 1.751424 2.436996 8 H 2.450229 2.185924 1.091798 1.770663 2.645170 6 7 8 6 H 0.000000 7 H 2.645180 0.000000 8 H 3.084518 1.761383 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.8304688 19.9225833 19.8620582 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1738688691 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.75D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000318 -0.000792 0.000797 Rot= 1.000000 0.000066 0.000000 -0.000165 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8574711711 A.U. after 6 cycles NFock= 6 Conv=0.33D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000636509 0.002040772 -0.001558148 2 6 -0.000644221 -0.003108315 0.001555825 3 6 -0.000605740 0.003108324 0.001571159 4 1 0.000612908 -0.002040741 -0.001567655 5 1 0.000000481 0.000000067 0.000000405 6 1 0.000000987 -0.000000018 -0.000000390 7 1 -0.000000524 -0.000000113 -0.000000085 8 1 -0.000000400 0.000000024 -0.000001110 ------------------------------------------------------------------- Cartesian Forces: Max 0.003108324 RMS 0.001274590 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002090594 RMS 0.000615906 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 159 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.84D-06 DEPred=-2.84D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.02D-02 DXNew= 5.0454D-01 6.0459D-02 Trust test= 1.00D+00 RLast= 2.02D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01349 0.05269 0.05363 0.05430 0.15977 Eigenvalues --- 0.16000 0.16000 0.16000 0.16122 0.16727 Eigenvalues --- 0.28271 0.34627 0.34636 0.34636 0.34636 Eigenvalues --- 0.34648 0.355721000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.34899112D-02 Quartic linear search produced a step of 0.00095. Iteration 1 RMS(Cart)= 0.00001073 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06455 -0.00000 -0.00000 -0.00000 -0.00000 2.06455 R2 2.89399 0.00000 0.00000 0.00000 0.00000 2.89399 R3 2.06563 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R4 2.06320 -0.00000 -0.00000 -0.00000 -0.00000 2.06320 R5 2.06455 -0.00000 -0.00000 -0.00000 -0.00000 2.06455 R6 2.06563 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R7 2.06320 -0.00000 -0.00000 -0.00000 -0.00000 2.06320 A1 1.94654 -0.00001 0.00000 -0.00002 -0.00002 1.94652 A2 1.85909 0.00071 0.00000 0.00001 0.00001 1.85910 A3 1.89045 -0.00068 -0.00000 0.00000 0.00000 1.89045 A4 1.93748 0.00038 0.00000 0.00000 0.00000 1.93748 A5 1.95099 -0.00037 -0.00000 -0.00000 -0.00000 1.95099 A6 1.87530 0.00000 -0.00000 0.00001 0.00001 1.87531 A7 1.94655 -0.00001 0.00000 -0.00002 -0.00002 1.94653 A8 1.93748 0.00038 0.00000 0.00000 0.00000 1.93749 A9 1.95099 -0.00037 -0.00000 -0.00000 -0.00000 1.95098 A10 1.85909 0.00071 0.00000 0.00001 0.00001 1.85910 A11 1.89045 -0.00068 -0.00000 0.00000 0.00000 1.89045 A12 1.87530 0.00000 -0.00000 0.00001 0.00001 1.87531 D1 1.37881 -0.00209 0.00000 0.00000 0.00000 1.37881 D2 -2.83416 -0.00095 0.00000 -0.00000 -0.00000 -2.83416 D3 -0.74052 -0.00094 0.00000 0.00001 0.00001 -0.74051 D4 -2.83417 -0.00095 0.00000 -0.00000 -0.00000 -2.83417 D5 -0.76395 0.00019 0.00001 -0.00001 -0.00000 -0.76395 D6 1.32969 0.00020 0.00001 0.00000 0.00001 1.32970 D7 -0.74052 -0.00094 0.00000 0.00001 0.00001 -0.74051 D8 1.32970 0.00020 0.00001 0.00000 0.00001 1.32971 D9 -2.85985 0.00021 0.00001 0.00002 0.00002 -2.85982 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000031 0.001800 YES RMS Displacement 0.000011 0.001200 YES Predicted change in Energy=-6.502396D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0925 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5314 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0931 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0918 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0925 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0931 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0918 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.5287 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.5182 -DE/DX = 0.0007 ! ! A3 A(1,2,6) 108.3148 -DE/DX = -0.0007 ! ! A4 A(3,2,5) 111.0093 -DE/DX = 0.0004 ! ! A5 A(3,2,6) 111.7835 -DE/DX = -0.0004 ! ! A6 A(5,2,6) 107.4469 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.5291 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.0096 -DE/DX = 0.0004 ! ! A9 A(2,3,8) 111.7833 -DE/DX = -0.0004 ! ! A10 A(4,3,7) 106.5181 -DE/DX = 0.0007 ! ! A11 A(4,3,8) 108.3146 -DE/DX = -0.0007 ! ! A12 A(7,3,8) 107.4465 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 78.9998 -DE/DX = -0.0021 ! ! D2 D(1,2,3,7) -162.3854 -DE/DX = -0.001 ! ! D3 D(1,2,3,8) -42.4286 -DE/DX = -0.0009 ! ! D4 D(5,2,3,4) -162.3857 -DE/DX = -0.001 ! ! D5 D(5,2,3,7) -43.7709 -DE/DX = 0.0002 ! ! D6 D(5,2,3,8) 76.1858 -DE/DX = 0.0002 ! ! D7 D(6,2,3,4) -42.4286 -DE/DX = -0.0009 ! ! D8 D(6,2,3,7) 76.1862 -DE/DX = 0.0002 ! ! D9 D(6,2,3,8) -163.8571 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00075591 RMS(Int)= 0.00126562 Iteration 2 RMS(Cart)= 0.00000135 RMS(Int)= 0.00126562 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126562 Iteration 1 RMS(Cart)= 0.00044495 RMS(Int)= 0.00074464 Iteration 2 RMS(Cart)= 0.00026193 RMS(Int)= 0.00082992 Iteration 3 RMS(Cart)= 0.00015417 RMS(Int)= 0.00094515 Iteration 4 RMS(Cart)= 0.00009074 RMS(Int)= 0.00102819 Iteration 5 RMS(Cart)= 0.00005340 RMS(Int)= 0.00108104 Iteration 6 RMS(Cart)= 0.00003143 RMS(Int)= 0.00111331 Iteration 7 RMS(Cart)= 0.00001849 RMS(Int)= 0.00113268 Iteration 8 RMS(Cart)= 0.00001088 RMS(Int)= 0.00114419 Iteration 9 RMS(Cart)= 0.00000641 RMS(Int)= 0.00115101 Iteration 10 RMS(Cart)= 0.00000377 RMS(Int)= 0.00115503 Iteration 11 RMS(Cart)= 0.00000222 RMS(Int)= 0.00115740 Iteration 12 RMS(Cart)= 0.00000131 RMS(Int)= 0.00115880 Iteration 13 RMS(Cart)= 0.00000077 RMS(Int)= 0.00115963 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.078757 -0.642184 0.212086 2 6 0 0.007454 0.005025 1.088027 3 6 0 1.429455 -0.005022 1.656449 4 1 0 2.095724 0.642183 1.081301 5 1 0 -0.708885 -0.373370 1.821855 6 1 0 -0.311464 1.010900 0.807795 7 1 0 1.442571 0.373369 2.681865 8 1 0 1.853663 -1.010898 1.673273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092513 0.000000 3 C 2.183314 1.531434 0.000000 4 H 2.670862 2.183320 1.092513 0.000000 5 H 1.749479 1.093082 2.176128 3.073370 0.000000 6 H 1.772486 1.091798 2.187032 2.450574 1.761382 7 H 3.073368 2.176133 1.093083 1.749479 2.434337 8 H 2.450564 2.187030 1.091798 1.772485 2.644838 6 7 8 6 H 0.000000 7 H 2.644849 0.000000 8 H 3.086178 1.761378 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.8321370 19.9284958 19.8560899 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1739578027 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.75D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000367 0.000858 -0.000917 Rot= 1.000000 -0.000072 0.000000 0.000179 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8574235841 A.U. after 6 cycles NFock= 6 Conv=0.29D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000690866 0.002295244 -0.001775708 2 6 -0.000754836 -0.003687352 0.001787058 3 6 -0.000685006 0.003687355 0.001814938 4 1 0.000723495 -0.002295203 -0.001762736 5 1 -0.000085555 0.000124955 0.000093199 6 1 0.000116471 -0.000087206 -0.000117580 7 1 -0.000002159 -0.000125003 0.000126441 8 1 -0.000003277 0.000087209 -0.000165612 ------------------------------------------------------------------- Cartesian Forces: Max 0.003687355 RMS 0.001481135 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002398547 RMS 0.000709735 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 160 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01349 0.05252 0.05363 0.05446 0.15977 Eigenvalues --- 0.16000 0.16000 0.16000 0.16122 0.16727 Eigenvalues --- 0.28271 0.34627 0.34636 0.34636 0.34636 Eigenvalues --- 0.34648 0.355721000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.71693954D-06 EMin= 1.34863172D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00290626 RMS(Int)= 0.00000674 Iteration 2 RMS(Cart)= 0.00000659 RMS(Int)= 0.00000145 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000145 Iteration 1 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06455 0.00001 0.00000 -0.00002 -0.00002 2.06453 R2 2.89399 0.00003 0.00000 0.00025 0.00025 2.89424 R3 2.06563 0.00008 0.00000 -0.00000 -0.00000 2.06562 R4 2.06320 -0.00008 0.00000 -0.00004 -0.00004 2.06316 R5 2.06455 0.00001 0.00000 -0.00002 -0.00002 2.06453 R6 2.06563 0.00008 0.00000 -0.00000 -0.00000 2.06563 R7 2.06320 -0.00008 0.00000 -0.00004 -0.00004 2.06316 A1 1.94655 0.00004 0.00000 0.00009 0.00009 1.94664 A2 1.85612 0.00082 0.00000 0.00260 0.00260 1.85872 A3 1.89330 -0.00081 0.00000 -0.00265 -0.00265 1.89065 A4 1.93591 0.00048 0.00000 0.00150 0.00150 1.93742 A5 1.95254 -0.00051 0.00000 -0.00137 -0.00137 1.95118 A6 1.87530 0.00002 0.00000 -0.00007 -0.00007 1.87523 A7 1.94656 0.00004 0.00000 0.00009 0.00009 1.94665 A8 1.93592 0.00048 0.00000 0.00150 0.00150 1.93742 A9 1.95254 -0.00051 0.00000 -0.00137 -0.00137 1.95118 A10 1.85612 0.00082 0.00000 0.00260 0.00260 1.85872 A11 1.89330 -0.00081 0.00000 -0.00265 -0.00265 1.89064 A12 1.87529 0.00002 0.00000 -0.00007 -0.00007 1.87522 D1 1.38753 -0.00240 0.00000 0.00000 0.00000 1.38753 D2 -2.83019 -0.00103 0.00000 0.00431 0.00431 -2.82588 D3 -0.73658 -0.00102 0.00000 0.00433 0.00433 -0.73225 D4 -2.83020 -0.00103 0.00000 0.00431 0.00431 -2.82589 D5 -0.76473 0.00034 0.00000 0.00861 0.00861 -0.75612 D6 1.32888 0.00035 0.00000 0.00864 0.00864 1.33751 D7 -0.73658 -0.00102 0.00000 0.00433 0.00433 -0.73225 D8 1.32888 0.00035 0.00000 0.00864 0.00864 1.33752 D9 -2.86069 0.00035 0.00000 0.00866 0.00866 -2.85204 Item Value Threshold Converged? Maximum Force 0.000130 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.006449 0.001800 NO RMS Displacement 0.002907 0.001200 NO Predicted change in Energy=-2.847047D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.078554 -0.643457 0.213094 2 6 0 0.007081 0.004174 1.088766 3 6 0 1.429216 -0.004171 1.657241 4 1 0 2.094882 0.643456 1.081891 5 1 0 -0.710672 -0.370350 1.823198 6 1 0 -0.309943 1.009500 0.804531 7 1 0 1.442940 0.370349 2.684070 8 1 0 1.854810 -1.009498 1.669860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092501 0.000000 3 C 2.183487 1.531568 0.000000 4 H 2.671100 2.183493 1.092502 0.000000 5 H 1.751169 1.093082 2.177326 3.073837 0.000000 6 H 1.770764 1.091776 2.186164 2.448285 1.761321 7 H 3.073836 2.177331 1.093083 1.751169 2.434704 8 H 2.448275 2.186162 1.091776 1.770762 2.648344 6 7 8 6 H 0.000000 7 H 2.648354 0.000000 8 H 3.084040 1.761317 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.8370497 19.9198656 19.8581458 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1722718127 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.75D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000321 -0.000791 0.000804 Rot= 1.000000 0.000066 0.000000 -0.000165 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8574264369 A.U. after 6 cycles NFock= 6 Conv=0.34D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000651842 0.002071206 -0.001595417 2 6 -0.000659721 -0.003154793 0.001593046 3 6 -0.000620166 0.003154803 0.001608804 4 1 0.000627486 -0.002071171 -0.001605230 5 1 0.000000501 0.000000060 0.000000422 6 1 0.000001015 -0.000000034 -0.000000390 7 1 -0.000000541 -0.000000113 -0.000000090 8 1 -0.000000416 0.000000041 -0.000001145 ------------------------------------------------------------------- Cartesian Forces: Max 0.003154803 RMS 0.001296980 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002129470 RMS 0.000627339 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 160 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.85D-06 DEPred=-2.85D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.02D-02 DXNew= 5.0454D-01 6.0661D-02 Trust test= 1.00D+00 RLast= 2.02D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01346 0.05267 0.05362 0.05430 0.15977 Eigenvalues --- 0.16000 0.16000 0.16000 0.16122 0.16727 Eigenvalues --- 0.28271 0.34626 0.34636 0.34636 0.34636 Eigenvalues --- 0.34648 0.355721000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.34585547D-02 Quartic linear search produced a step of 0.00097. Iteration 1 RMS(Cart)= 0.00001098 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06453 -0.00000 -0.00000 -0.00000 -0.00000 2.06453 R2 2.89424 0.00000 0.00000 0.00000 0.00000 2.89425 R3 2.06562 -0.00000 -0.00000 -0.00000 -0.00000 2.06562 R4 2.06316 -0.00000 -0.00000 -0.00000 -0.00000 2.06316 R5 2.06453 -0.00000 -0.00000 -0.00000 -0.00000 2.06453 R6 2.06563 -0.00000 -0.00000 -0.00000 -0.00000 2.06563 R7 2.06316 -0.00000 -0.00000 -0.00000 -0.00000 2.06316 A1 1.94664 -0.00001 0.00000 -0.00002 -0.00002 1.94662 A2 1.85872 0.00073 0.00000 0.00001 0.00001 1.85873 A3 1.89065 -0.00070 -0.00000 0.00000 0.00000 1.89065 A4 1.93742 0.00038 0.00000 0.00000 0.00000 1.93742 A5 1.95118 -0.00038 -0.00000 -0.00000 -0.00000 1.95118 A6 1.87523 0.00000 -0.00000 0.00001 0.00001 1.87524 A7 1.94665 -0.00001 0.00000 -0.00002 -0.00002 1.94663 A8 1.93742 0.00038 0.00000 0.00000 0.00000 1.93742 A9 1.95118 -0.00038 -0.00000 -0.00000 -0.00000 1.95117 A10 1.85872 0.00073 0.00000 0.00001 0.00001 1.85872 A11 1.89064 -0.00070 -0.00000 0.00000 0.00000 1.89065 A12 1.87522 0.00000 -0.00000 0.00001 0.00001 1.87523 D1 1.38753 -0.00213 0.00000 0.00000 0.00000 1.38753 D2 -2.82588 -0.00097 0.00000 -0.00000 -0.00000 -2.82588 D3 -0.73225 -0.00096 0.00000 0.00001 0.00001 -0.73224 D4 -2.82589 -0.00097 0.00000 -0.00000 -0.00000 -2.82589 D5 -0.75612 0.00019 0.00001 -0.00001 -0.00000 -0.75612 D6 1.33751 0.00020 0.00001 0.00000 0.00001 1.33752 D7 -0.73225 -0.00096 0.00000 0.00001 0.00001 -0.73224 D8 1.33752 0.00020 0.00001 0.00000 0.00001 1.33753 D9 -2.85204 0.00021 0.00001 0.00002 0.00003 -2.85201 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000031 0.001800 YES RMS Displacement 0.000011 0.001200 YES Predicted change in Energy=-6.617841D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0925 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5316 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0931 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0918 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0925 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0931 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0918 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.5344 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.4967 -DE/DX = 0.0007 ! ! A3 A(1,2,6) 108.3261 -DE/DX = -0.0007 ! ! A4 A(3,2,5) 111.0057 -DE/DX = 0.0004 ! ! A5 A(3,2,6) 111.7943 -DE/DX = -0.0004 ! ! A6 A(5,2,6) 107.4427 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.5348 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.0061 -DE/DX = 0.0004 ! ! A9 A(2,3,8) 111.7941 -DE/DX = -0.0004 ! ! A10 A(4,3,7) 106.4966 -DE/DX = 0.0007 ! ! A11 A(4,3,8) 108.326 -DE/DX = -0.0007 ! ! A12 A(7,3,8) 107.4423 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 79.4998 -DE/DX = -0.0021 ! ! D2 D(1,2,3,7) -161.9111 -DE/DX = -0.001 ! ! D3 D(1,2,3,8) -41.9549 -DE/DX = -0.001 ! ! D4 D(5,2,3,4) -161.9115 -DE/DX = -0.001 ! ! D5 D(5,2,3,7) -43.3224 -DE/DX = 0.0002 ! ! D6 D(5,2,3,8) 76.6338 -DE/DX = 0.0002 ! ! D7 D(6,2,3,4) -41.9549 -DE/DX = -0.001 ! ! D8 D(6,2,3,7) 76.6342 -DE/DX = 0.0002 ! ! D9 D(6,2,3,8) -163.4096 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00075668 RMS(Int)= 0.00126559 Iteration 2 RMS(Cart)= 0.00000135 RMS(Int)= 0.00126559 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126559 Iteration 1 RMS(Cart)= 0.00044538 RMS(Int)= 0.00074459 Iteration 2 RMS(Cart)= 0.00026217 RMS(Int)= 0.00082986 Iteration 3 RMS(Cart)= 0.00015430 RMS(Int)= 0.00094508 Iteration 4 RMS(Cart)= 0.00009081 RMS(Int)= 0.00102810 Iteration 5 RMS(Cart)= 0.00005344 RMS(Int)= 0.00108095 Iteration 6 RMS(Cart)= 0.00003145 RMS(Int)= 0.00111321 Iteration 7 RMS(Cart)= 0.00001851 RMS(Int)= 0.00113257 Iteration 8 RMS(Cart)= 0.00001089 RMS(Int)= 0.00114408 Iteration 9 RMS(Cart)= 0.00000641 RMS(Int)= 0.00115089 Iteration 10 RMS(Cart)= 0.00000377 RMS(Int)= 0.00115491 Iteration 11 RMS(Cart)= 0.00000222 RMS(Int)= 0.00115729 Iteration 12 RMS(Cart)= 0.00000131 RMS(Int)= 0.00115868 Iteration 13 RMS(Cart)= 0.00000077 RMS(Int)= 0.00115951 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.080010 -0.645449 0.214558 2 6 0 0.007437 0.005094 1.087890 3 6 0 1.429562 -0.005091 1.656361 4 1 0 2.094928 0.645448 1.083955 5 1 0 -0.709411 -0.369564 1.823137 6 1 0 -0.310123 1.010348 0.803997 7 1 0 1.442068 0.369563 2.683156 8 1 0 1.855309 -1.010347 1.669597 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092502 0.000000 3 C 2.183498 1.531570 0.000000 4 H 2.674438 2.183504 1.092502 0.000000 5 H 1.749224 1.093081 2.176203 3.072613 0.000000 6 H 1.772584 1.091776 2.187269 2.448632 1.761315 7 H 3.072612 2.176208 1.093082 1.749223 2.432037 8 H 2.448622 2.187267 1.091775 1.772582 2.648011 6 7 8 6 H 0.000000 7 H 2.648022 0.000000 8 H 3.085704 1.761312 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.8387464 19.9257885 19.8521746 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1723651534 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.75D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000369 0.000855 -0.000922 Rot= 1.000000 -0.000071 0.000000 0.000179 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8573780298 A.U. after 6 cycles NFock= 6 Conv=0.29D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000706598 0.002324513 -0.001814076 2 6 -0.000771194 -0.003731827 0.001825585 3 6 -0.000699708 0.003731831 0.001854120 4 1 0.000738542 -0.002324468 -0.001801383 5 1 -0.000085368 0.000125606 0.000092727 6 1 0.000116216 -0.000087775 -0.000117526 7 1 -0.000001960 -0.000125659 0.000125966 8 1 -0.000003126 0.000087779 -0.000165412 ------------------------------------------------------------------- Cartesian Forces: Max 0.003731831 RMS 0.001503170 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002437335 RMS 0.000721090 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 161 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01345 0.05250 0.05362 0.05446 0.15977 Eigenvalues --- 0.16000 0.16000 0.16000 0.16123 0.16727 Eigenvalues --- 0.28271 0.34626 0.34636 0.34636 0.34636 Eigenvalues --- 0.34648 0.355721000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.74114836D-06 EMin= 1.34549767D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00291715 RMS(Int)= 0.00000679 Iteration 2 RMS(Cart)= 0.00000663 RMS(Int)= 0.00000146 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000146 Iteration 1 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06453 0.00001 0.00000 -0.00002 -0.00002 2.06451 R2 2.89425 0.00003 0.00000 0.00026 0.00026 2.89451 R3 2.06562 0.00008 0.00000 -0.00000 -0.00000 2.06562 R4 2.06316 -0.00008 0.00000 -0.00004 -0.00004 2.06311 R5 2.06453 0.00001 0.00000 -0.00002 -0.00002 2.06451 R6 2.06563 0.00008 0.00000 -0.00000 -0.00000 2.06562 R7 2.06316 -0.00008 0.00000 -0.00004 -0.00004 2.06311 A1 1.94665 0.00004 0.00000 0.00009 0.00009 1.94674 A2 1.85575 0.00084 0.00000 0.00261 0.00261 1.85835 A3 1.89350 -0.00082 0.00000 -0.00266 -0.00266 1.89083 A4 1.93585 0.00049 0.00000 0.00151 0.00151 1.93736 A5 1.95273 -0.00052 0.00000 -0.00137 -0.00137 1.95137 A6 1.87522 0.00002 0.00000 -0.00007 -0.00007 1.87515 A7 1.94666 0.00004 0.00000 0.00009 0.00009 1.94675 A8 1.93586 0.00049 0.00000 0.00151 0.00151 1.93736 A9 1.95273 -0.00052 0.00000 -0.00137 -0.00137 1.95136 A10 1.85574 0.00084 0.00000 0.00261 0.00261 1.85835 A11 1.89349 -0.00082 0.00000 -0.00266 -0.00266 1.89083 A12 1.87521 0.00002 0.00000 -0.00007 -0.00007 1.87515 D1 1.39626 -0.00244 0.00000 0.00000 0.00000 1.39626 D2 -2.82191 -0.00104 0.00000 0.00432 0.00432 -2.81759 D3 -0.72831 -0.00104 0.00000 0.00435 0.00435 -0.72397 D4 -2.82192 -0.00104 0.00000 0.00432 0.00432 -2.81760 D5 -0.75690 0.00035 0.00000 0.00864 0.00864 -0.74826 D6 1.33670 0.00035 0.00000 0.00867 0.00867 1.34536 D7 -0.72831 -0.00104 0.00000 0.00435 0.00435 -0.72397 D8 1.33670 0.00035 0.00000 0.00867 0.00867 1.34537 D9 -2.85288 0.00036 0.00000 0.00869 0.00869 -2.84419 Item Value Threshold Converged? Maximum Force 0.000130 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.006463 0.001800 NO RMS Displacement 0.002918 0.001200 NO Predicted change in Energy=-2.858955D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.079807 -0.646721 0.215573 2 6 0 0.007059 0.004243 1.088634 3 6 0 1.429322 -0.004240 1.657161 4 1 0 2.094081 0.646720 1.084551 5 1 0 -0.711206 -0.366524 1.824468 6 1 0 -0.308598 1.008930 0.800728 7 1 0 1.442452 0.366523 2.685359 8 1 0 1.856458 -1.008929 1.666177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092490 0.000000 3 C 2.183673 1.531707 0.000000 4 H 2.674677 2.183679 1.092491 0.000000 5 H 1.750919 1.093081 2.177408 3.073073 0.000000 6 H 1.770856 1.091753 2.186403 2.446348 1.761253 7 H 3.073072 2.177413 1.093082 1.750919 2.432434 8 H 2.446338 2.186401 1.091753 1.770854 2.651535 6 7 8 6 H 0.000000 7 H 2.651546 0.000000 8 H 3.083541 1.761249 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.8437627 19.9170634 19.8541876 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1706437395 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.75D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000324 -0.000791 0.000811 Rot= 1.000000 0.000066 0.000000 -0.000165 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8573808946 A.U. after 6 cycles NFock= 6 Conv=0.34D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000666897 0.002100097 -0.001632058 2 6 -0.000674963 -0.003198955 0.001629629 3 6 -0.000634339 0.003198965 0.001645808 4 1 0.000641833 -0.002100058 -0.001642161 5 1 0.000000515 0.000000052 0.000000444 6 1 0.000001038 -0.000000029 -0.000000396 7 1 -0.000000556 -0.000000110 -0.000000088 8 1 -0.000000425 0.000000037 -0.000001180 ------------------------------------------------------------------- Cartesian Forces: Max 0.003198965 RMS 0.001318564 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002167105 RMS 0.000638404 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 161 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.86D-06 DEPred=-2.86D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.03D-02 DXNew= 5.0454D-01 6.0867D-02 Trust test= 1.00D+00 RLast= 2.03D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01343 0.05265 0.05361 0.05431 0.15976 Eigenvalues --- 0.16000 0.16000 0.16000 0.16123 0.16726 Eigenvalues --- 0.28270 0.34626 0.34636 0.34636 0.34636 Eigenvalues --- 0.34648 0.355721000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.34266563D-02 Quartic linear search produced a step of 0.00100. Iteration 1 RMS(Cart)= 0.00001122 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06451 -0.00000 -0.00000 -0.00000 -0.00000 2.06451 R2 2.89451 0.00000 0.00000 0.00000 0.00000 2.89451 R3 2.06562 -0.00000 -0.00000 -0.00000 -0.00000 2.06562 R4 2.06311 -0.00000 -0.00000 -0.00000 -0.00000 2.06311 R5 2.06451 -0.00000 -0.00000 -0.00000 -0.00000 2.06451 R6 2.06562 -0.00000 -0.00000 -0.00000 -0.00000 2.06562 R7 2.06311 -0.00000 -0.00000 -0.00000 -0.00000 2.06311 A1 1.94674 -0.00001 0.00000 -0.00002 -0.00002 1.94672 A2 1.85835 0.00074 0.00000 0.00001 0.00001 1.85836 A3 1.89083 -0.00071 -0.00000 0.00000 0.00000 1.89084 A4 1.93736 0.00039 0.00000 0.00000 0.00000 1.93736 A5 1.95137 -0.00039 -0.00000 -0.00000 -0.00000 1.95136 A6 1.87515 0.00000 -0.00000 0.00001 0.00001 1.87516 A7 1.94675 -0.00001 0.00000 -0.00002 -0.00002 1.94673 A8 1.93736 0.00039 0.00000 0.00000 0.00000 1.93737 A9 1.95136 -0.00039 -0.00000 -0.00000 -0.00000 1.95136 A10 1.85835 0.00074 0.00000 0.00001 0.00001 1.85836 A11 1.89083 -0.00071 -0.00000 0.00000 0.00000 1.89083 A12 1.87515 0.00000 -0.00000 0.00001 0.00001 1.87516 D1 1.39626 -0.00217 0.00000 0.00000 0.00000 1.39626 D2 -2.81759 -0.00099 0.00000 -0.00001 -0.00000 -2.81759 D3 -0.72397 -0.00097 0.00000 0.00001 0.00001 -0.72395 D4 -2.81760 -0.00099 0.00000 -0.00001 -0.00000 -2.81760 D5 -0.74826 0.00019 0.00001 -0.00001 -0.00000 -0.74826 D6 1.34536 0.00021 0.00001 0.00000 0.00001 1.34537 D7 -0.72397 -0.00097 0.00000 0.00001 0.00001 -0.72395 D8 1.34537 0.00021 0.00001 0.00000 0.00001 1.34538 D9 -2.84419 0.00022 0.00001 0.00002 0.00003 -2.84417 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000032 0.001800 YES RMS Displacement 0.000011 0.001200 YES Predicted change in Energy=-6.728871D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0925 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5317 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0931 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0918 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0925 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0931 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0918 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.5401 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.4756 -DE/DX = 0.0007 ! ! A3 A(1,2,6) 108.3367 -DE/DX = -0.0007 ! ! A4 A(3,2,5) 111.0025 -DE/DX = 0.0004 ! ! A5 A(3,2,6) 111.805 -DE/DX = -0.0004 ! ! A6 A(5,2,6) 107.4384 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.5405 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.0028 -DE/DX = 0.0004 ! ! A9 A(2,3,8) 111.8048 -DE/DX = -0.0004 ! ! A10 A(4,3,7) 106.4755 -DE/DX = 0.0007 ! ! A11 A(4,3,8) 108.3366 -DE/DX = -0.0007 ! ! A12 A(7,3,8) 107.438 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 79.9998 -DE/DX = -0.0022 ! ! D2 D(1,2,3,7) -161.436 -DE/DX = -0.001 ! ! D3 D(1,2,3,8) -41.4803 -DE/DX = -0.001 ! ! D4 D(5,2,3,4) -161.4364 -DE/DX = -0.001 ! ! D5 D(5,2,3,7) -42.8722 -DE/DX = 0.0002 ! ! D6 D(5,2,3,8) 77.0835 -DE/DX = 0.0002 ! ! D7 D(6,2,3,4) -41.4802 -DE/DX = -0.001 ! ! D8 D(6,2,3,7) 77.0839 -DE/DX = 0.0002 ! ! D9 D(6,2,3,8) -162.9603 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00075745 RMS(Int)= 0.00126556 Iteration 2 RMS(Cart)= 0.00000135 RMS(Int)= 0.00126556 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126556 Iteration 1 RMS(Cart)= 0.00044582 RMS(Int)= 0.00074453 Iteration 2 RMS(Cart)= 0.00026241 RMS(Int)= 0.00082980 Iteration 3 RMS(Cart)= 0.00015444 RMS(Int)= 0.00094501 Iteration 4 RMS(Cart)= 0.00009089 RMS(Int)= 0.00102802 Iteration 5 RMS(Cart)= 0.00005348 RMS(Int)= 0.00108085 Iteration 6 RMS(Cart)= 0.00003147 RMS(Int)= 0.00111311 Iteration 7 RMS(Cart)= 0.00001852 RMS(Int)= 0.00113246 Iteration 8 RMS(Cart)= 0.00001090 RMS(Int)= 0.00114397 Iteration 9 RMS(Cart)= 0.00000641 RMS(Int)= 0.00115078 Iteration 10 RMS(Cart)= 0.00000377 RMS(Int)= 0.00115480 Iteration 11 RMS(Cart)= 0.00000222 RMS(Int)= 0.00115717 Iteration 12 RMS(Cart)= 0.00000131 RMS(Int)= 0.00115856 Iteration 13 RMS(Cart)= 0.00000077 RMS(Int)= 0.00115939 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.081268 -0.648705 0.217046 2 6 0 0.007417 0.005161 1.087753 3 6 0 1.429671 -0.005158 1.656277 4 1 0 2.094125 0.648704 1.086624 5 1 0 -0.709938 -0.365741 1.824407 6 1 0 -0.308782 1.009775 0.800190 7 1 0 1.441575 0.365740 2.684440 8 1 0 1.856962 -1.009774 1.665914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092491 0.000000 3 C 2.183684 1.531709 0.000000 4 H 2.678016 2.183689 1.092491 0.000000 5 H 1.748973 1.093080 2.176285 3.071838 0.000000 6 H 1.772674 1.091753 2.187508 2.446707 1.761248 7 H 3.071837 2.176289 1.093081 1.748972 2.429759 8 H 2.446697 2.187506 1.091753 1.772673 2.651203 6 7 8 6 H 0.000000 7 H 2.651213 0.000000 8 H 3.085207 1.761244 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.8454813 19.9229946 19.8482122 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1707397830 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.75D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000371 0.000852 -0.000927 Rot= 1.000000 -0.000071 -0.000000 0.000178 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8573316940 A.U. after 6 cycles NFock= 6 Conv=0.29D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000722055 0.002352256 -0.001851772 2 6 -0.000787265 -0.003773964 0.001863458 3 6 -0.000714169 0.003773970 0.001892628 4 1 0.000753324 -0.002352208 -0.001839356 5 1 -0.000085175 0.000126258 0.000092250 6 1 0.000115963 -0.000088346 -0.000117474 7 1 -0.000001759 -0.000126317 0.000125482 8 1 -0.000002974 0.000088350 -0.000165216 ------------------------------------------------------------------- Cartesian Forces: Max 0.003773970 RMS 0.001524395 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002474879 RMS 0.000732080 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 162 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01342 0.05248 0.05361 0.05447 0.15977 Eigenvalues --- 0.16000 0.16000 0.16000 0.16123 0.16726 Eigenvalues --- 0.28270 0.34626 0.34636 0.34636 0.34636 Eigenvalues --- 0.34648 0.355721000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.76590449D-06 EMin= 1.34230956D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00292827 RMS(Int)= 0.00000685 Iteration 2 RMS(Cart)= 0.00000668 RMS(Int)= 0.00000146 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000146 Iteration 1 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06451 0.00001 0.00000 -0.00002 -0.00002 2.06449 R2 2.89451 0.00003 0.00000 0.00026 0.00026 2.89478 R3 2.06562 0.00008 0.00000 -0.00000 -0.00000 2.06562 R4 2.06311 -0.00008 0.00000 -0.00004 -0.00004 2.06307 R5 2.06451 0.00001 0.00000 -0.00002 -0.00002 2.06449 R6 2.06562 0.00008 0.00000 -0.00000 -0.00000 2.06562 R7 2.06311 -0.00008 0.00000 -0.00004 -0.00004 2.06307 A1 1.94675 0.00004 0.00000 0.00009 0.00009 1.94684 A2 1.85538 0.00085 0.00000 0.00262 0.00261 1.85799 A3 1.89368 -0.00083 0.00000 -0.00267 -0.00267 1.89101 A4 1.93579 0.00049 0.00000 0.00152 0.00152 1.93731 A5 1.95292 -0.00052 0.00000 -0.00137 -0.00137 1.95155 A6 1.87515 0.00002 0.00000 -0.00007 -0.00007 1.87508 A7 1.94676 0.00004 0.00000 0.00009 0.00009 1.94685 A8 1.93580 0.00049 0.00000 0.00152 0.00152 1.93731 A9 1.95292 -0.00052 0.00000 -0.00137 -0.00137 1.95155 A10 1.85537 0.00085 0.00000 0.00262 0.00261 1.85799 A11 1.89368 -0.00083 0.00000 -0.00267 -0.00267 1.89101 A12 1.87514 0.00002 0.00000 -0.00007 -0.00007 1.87507 D1 1.40498 -0.00247 0.00000 0.00000 0.00000 1.40499 D2 -2.81362 -0.00106 0.00000 0.00433 0.00434 -2.80928 D3 -0.72003 -0.00106 0.00000 0.00436 0.00436 -0.71567 D4 -2.81363 -0.00106 0.00000 0.00433 0.00434 -2.80929 D5 -0.74904 0.00035 0.00000 0.00867 0.00867 -0.74037 D6 1.34454 0.00036 0.00000 0.00870 0.00870 1.35324 D7 -0.72003 -0.00106 0.00000 0.00436 0.00436 -0.71567 D8 1.34455 0.00036 0.00000 0.00870 0.00870 1.35325 D9 -2.84504 0.00036 0.00000 0.00872 0.00872 -2.83632 Item Value Threshold Converged? Maximum Force 0.000131 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.006478 0.001800 NO RMS Displacement 0.002929 0.001200 NO Predicted change in Energy=-2.871143D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.081066 -0.649976 0.218069 2 6 0 0.007035 0.004310 1.088505 3 6 0 1.429429 -0.004307 1.657084 4 1 0 2.093273 0.649975 1.087226 5 1 0 -0.711742 -0.362682 1.825728 6 1 0 -0.307253 1.008339 0.796913 7 1 0 1.441971 0.362680 2.686640 8 1 0 1.858113 -1.008338 1.662486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092479 0.000000 3 C 2.183861 1.531849 0.000000 4 H 2.678256 2.183867 1.092479 0.000000 5 H 1.750674 1.093079 2.177496 3.072290 0.000000 6 H 1.770940 1.091731 2.186643 2.444428 1.761184 7 H 3.072289 2.177501 1.093080 1.750673 2.430186 8 H 2.444418 2.186641 1.091731 1.770939 2.654745 6 7 8 6 H 0.000000 7 H 2.654756 0.000000 8 H 3.083019 1.761180 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.8505981 19.9141765 19.8501842 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1689838908 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.75D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000327 -0.000790 0.000818 Rot= 1.000000 0.000066 0.000000 -0.000165 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8573345712 A.U. after 6 cycles NFock= 6 Conv=0.35D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000681659 0.002127453 -0.001668000 2 6 -0.000689914 -0.003240778 0.001665516 3 6 -0.000648242 0.003240788 0.001682106 4 1 0.000655911 -0.002127410 -0.001678386 5 1 0.000000529 0.000000045 0.000000467 6 1 0.000001062 -0.000000023 -0.000000400 7 1 -0.000000570 -0.000000108 -0.000000087 8 1 -0.000000435 0.000000032 -0.000001215 ------------------------------------------------------------------- Cartesian Forces: Max 0.003240788 RMS 0.001339325 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002203469 RMS 0.000649095 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 162 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.88D-06 DEPred=-2.87D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.04D-02 DXNew= 5.0454D-01 6.1077D-02 Trust test= 1.00D+00 RLast= 2.04D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01339 0.05263 0.05360 0.05432 0.15976 Eigenvalues --- 0.16000 0.16000 0.16000 0.16123 0.16726 Eigenvalues --- 0.28269 0.34626 0.34636 0.34636 0.34636 Eigenvalues --- 0.34648 0.355731000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.33942413D-02 Quartic linear search produced a step of 0.00102. Iteration 1 RMS(Cart)= 0.00001146 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06449 -0.00000 -0.00000 -0.00000 -0.00000 2.06449 R2 2.89478 0.00000 0.00000 0.00000 0.00000 2.89478 R3 2.06562 -0.00000 -0.00000 -0.00000 -0.00000 2.06562 R4 2.06307 -0.00000 -0.00000 -0.00000 -0.00000 2.06307 R5 2.06449 -0.00000 -0.00000 -0.00000 -0.00000 2.06449 R6 2.06562 -0.00000 -0.00000 -0.00000 -0.00000 2.06562 R7 2.06307 -0.00000 -0.00000 -0.00000 -0.00000 2.06307 A1 1.94684 -0.00001 0.00000 -0.00002 -0.00002 1.94682 A2 1.85799 0.00075 0.00000 0.00001 0.00001 1.85800 A3 1.89101 -0.00072 -0.00000 0.00001 0.00000 1.89101 A4 1.93731 0.00040 0.00000 0.00000 0.00000 1.93731 A5 1.95155 -0.00039 -0.00000 -0.00000 -0.00000 1.95155 A6 1.87508 0.00001 -0.00000 0.00001 0.00001 1.87509 A7 1.94685 -0.00001 0.00000 -0.00002 -0.00002 1.94683 A8 1.93731 0.00040 0.00000 0.00000 0.00000 1.93732 A9 1.95155 -0.00039 -0.00000 -0.00000 -0.00000 1.95155 A10 1.85799 0.00075 0.00000 0.00001 0.00001 1.85800 A11 1.89101 -0.00072 -0.00000 0.00001 0.00000 1.89101 A12 1.87507 0.00001 -0.00000 0.00001 0.00001 1.87508 D1 1.40499 -0.00220 0.00000 0.00000 0.00000 1.40499 D2 -2.80928 -0.00100 0.00000 -0.00001 -0.00000 -2.80928 D3 -0.71567 -0.00099 0.00000 0.00001 0.00001 -0.71565 D4 -2.80929 -0.00100 0.00000 -0.00001 -0.00000 -2.80929 D5 -0.74037 0.00020 0.00001 -0.00001 -0.00000 -0.74038 D6 1.35324 0.00021 0.00001 0.00000 0.00001 1.35325 D7 -0.71567 -0.00099 0.00000 0.00001 0.00001 -0.71565 D8 1.35325 0.00021 0.00001 0.00000 0.00001 1.35326 D9 -2.83632 0.00022 0.00001 0.00002 0.00003 -2.83630 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000033 0.001800 YES RMS Displacement 0.000011 0.001200 YES Predicted change in Energy=-6.835511D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0925 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5318 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0931 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0917 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0925 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0931 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0917 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.5458 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.455 -DE/DX = 0.0008 ! ! A3 A(1,2,6) 108.3468 -DE/DX = -0.0007 ! ! A4 A(3,2,5) 110.9996 -DE/DX = 0.0004 ! ! A5 A(3,2,6) 111.8156 -DE/DX = -0.0004 ! ! A6 A(5,2,6) 107.434 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.5462 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.0 -DE/DX = 0.0004 ! ! A9 A(2,3,8) 111.8154 -DE/DX = -0.0004 ! ! A10 A(4,3,7) 106.4549 -DE/DX = 0.0008 ! ! A11 A(4,3,8) 108.3467 -DE/DX = -0.0007 ! ! A12 A(7,3,8) 107.4336 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 80.4998 -DE/DX = -0.0022 ! ! D2 D(1,2,3,7) -160.9601 -DE/DX = -0.001 ! ! D3 D(1,2,3,8) -41.0048 -DE/DX = -0.001 ! ! D4 D(5,2,3,4) -160.9604 -DE/DX = -0.001 ! ! D5 D(5,2,3,7) -42.4203 -DE/DX = 0.0002 ! ! D6 D(5,2,3,8) 77.535 -DE/DX = 0.0002 ! ! D7 D(6,2,3,4) -41.0047 -DE/DX = -0.001 ! ! D8 D(6,2,3,7) 77.5354 -DE/DX = 0.0002 ! ! D9 D(6,2,3,8) -162.5093 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00075822 RMS(Int)= 0.00126553 Iteration 2 RMS(Cart)= 0.00000135 RMS(Int)= 0.00126553 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126553 Iteration 1 RMS(Cart)= 0.00044625 RMS(Int)= 0.00074448 Iteration 2 RMS(Cart)= 0.00026265 RMS(Int)= 0.00082975 Iteration 3 RMS(Cart)= 0.00015457 RMS(Int)= 0.00094495 Iteration 4 RMS(Cart)= 0.00009096 RMS(Int)= 0.00102794 Iteration 5 RMS(Cart)= 0.00005353 RMS(Int)= 0.00108076 Iteration 6 RMS(Cart)= 0.00003150 RMS(Int)= 0.00111301 Iteration 7 RMS(Cart)= 0.00001853 RMS(Int)= 0.00113235 Iteration 8 RMS(Cart)= 0.00001091 RMS(Int)= 0.00114385 Iteration 9 RMS(Cart)= 0.00000642 RMS(Int)= 0.00115066 Iteration 10 RMS(Cart)= 0.00000378 RMS(Int)= 0.00115468 Iteration 11 RMS(Cart)= 0.00000222 RMS(Int)= 0.00115705 Iteration 12 RMS(Cart)= 0.00000131 RMS(Int)= 0.00115844 Iteration 13 RMS(Cart)= 0.00000077 RMS(Int)= 0.00115927 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.082531 -0.651952 0.219550 2 6 0 0.007394 0.005224 1.087619 3 6 0 1.429779 -0.005221 1.656195 4 1 0 2.093314 0.651951 1.089310 5 1 0 -0.710467 -0.361902 1.825667 6 1 0 -0.307440 1.009181 0.796371 7 1 0 1.441090 0.361901 2.685717 8 1 0 1.858622 -1.009180 1.662223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092480 0.000000 3 C 2.183871 1.531851 0.000000 4 H 2.681595 2.183877 1.092480 0.000000 5 H 1.748727 1.093079 2.176372 3.071044 0.000000 6 H 1.772758 1.091731 2.187748 2.444800 1.761179 7 H 3.071043 2.176377 1.093080 1.748726 2.427504 8 H 2.444790 2.187745 1.091730 1.772757 2.654412 6 7 8 6 H 0.000000 7 H 2.654422 0.000000 8 H 3.084689 1.761175 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.8523376 19.9201152 19.8442050 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1690824533 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.75D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000373 0.000849 -0.000931 Rot= 1.000000 -0.000071 -0.000000 0.000177 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8572846042 A.U. after 6 cycles NFock= 6 Conv=0.29D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000737220 0.002378458 -0.001888758 2 6 -0.000803027 -0.003813740 0.001900638 3 6 -0.000728375 0.003813746 0.001930422 4 1 0.000767828 -0.002378407 -0.001876615 5 1 -0.000084978 0.000126912 0.000091767 6 1 0.000115710 -0.000088919 -0.000117424 7 1 -0.000001556 -0.000126975 0.000124991 8 1 -0.000002822 0.000088924 -0.000165021 ------------------------------------------------------------------- Cartesian Forces: Max 0.003813746 RMS 0.001544794 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002511149 RMS 0.000742697 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 163 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01339 0.05245 0.05361 0.05447 0.15976 Eigenvalues --- 0.16000 0.16000 0.16000 0.16124 0.16726 Eigenvalues --- 0.28270 0.34626 0.34636 0.34636 0.34636 Eigenvalues --- 0.34648 0.355731000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.79120421D-06 EMin= 1.33906994D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00293962 RMS(Int)= 0.00000690 Iteration 2 RMS(Cart)= 0.00000673 RMS(Int)= 0.00000147 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000147 Iteration 1 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06449 0.00001 0.00000 -0.00002 -0.00002 2.06446 R2 2.89478 0.00003 0.00000 0.00027 0.00027 2.89505 R3 2.06562 0.00008 0.00000 -0.00000 -0.00000 2.06561 R4 2.06307 -0.00008 0.00000 -0.00004 -0.00004 2.06303 R5 2.06449 0.00001 0.00000 -0.00002 -0.00002 2.06447 R6 2.06562 0.00008 0.00000 -0.00000 -0.00000 2.06562 R7 2.06307 -0.00008 0.00000 -0.00004 -0.00004 2.06303 A1 1.94685 0.00004 0.00000 0.00009 0.00009 1.94694 A2 1.85502 0.00086 0.00000 0.00263 0.00262 1.85764 A3 1.89385 -0.00084 0.00000 -0.00268 -0.00268 1.89117 A4 1.93574 0.00050 0.00000 0.00152 0.00152 1.93727 A5 1.95310 -0.00053 0.00000 -0.00137 -0.00137 1.95173 A6 1.87507 0.00002 0.00000 -0.00007 -0.00007 1.87500 A7 1.94686 0.00004 0.00000 0.00009 0.00009 1.94695 A8 1.93575 0.00050 0.00000 0.00152 0.00152 1.93727 A9 1.95310 -0.00053 0.00000 -0.00137 -0.00137 1.95173 A10 1.85502 0.00086 0.00000 0.00263 0.00262 1.85764 A11 1.89385 -0.00084 0.00000 -0.00268 -0.00268 1.89117 A12 1.87506 0.00002 0.00000 -0.00007 -0.00007 1.87499 D1 1.41371 -0.00251 0.00000 0.00000 0.00000 1.41371 D2 -2.80531 -0.00108 0.00000 0.00435 0.00435 -2.80096 D3 -0.71173 -0.00107 0.00000 0.00438 0.00438 -0.70735 D4 -2.80532 -0.00108 0.00000 0.00435 0.00435 -2.80097 D5 -0.74116 0.00035 0.00000 0.00870 0.00870 -0.73246 D6 1.35242 0.00036 0.00000 0.00873 0.00873 1.36115 D7 -0.71173 -0.00107 0.00000 0.00438 0.00438 -0.70735 D8 1.35243 0.00036 0.00000 0.00873 0.00873 1.36116 D9 -2.83717 0.00036 0.00000 0.00876 0.00875 -2.82842 Item Value Threshold Converged? Maximum Force 0.000131 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.006492 0.001800 NO RMS Displacement 0.002940 0.001200 NO Predicted change in Energy=-2.883611D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.082330 -0.653223 0.220580 2 6 0 0.007009 0.004374 1.088377 3 6 0 1.429536 -0.004371 1.657010 4 1 0 2.092457 0.653222 1.089918 5 1 0 -0.712279 -0.358823 1.826976 6 1 0 -0.305906 1.007726 0.793088 7 1 0 1.441500 0.358821 2.687915 8 1 0 1.859775 -1.007725 1.658787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092468 0.000000 3 C 2.184051 1.531994 0.000000 4 H 2.681836 2.184056 1.092468 0.000000 5 H 1.750433 1.093076 2.177590 3.071488 0.000000 6 H 1.771018 1.091709 2.186885 2.442525 1.761114 7 H 3.071487 2.177595 1.093078 1.750432 2.427961 8 H 2.442516 2.186882 1.091708 1.771016 2.657974 6 7 8 6 H 0.000000 7 H 2.657984 0.000000 8 H 3.082476 1.761110 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.8575522 19.9112053 19.8461376 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1672928507 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.75D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000330 -0.000790 0.000825 Rot= 1.000000 0.000066 0.000000 -0.000165 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8572874939 A.U. after 6 cycles NFock= 6 Conv=0.35D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000696112 0.002153257 -0.001703206 2 6 -0.000704549 -0.003280237 0.001700669 3 6 -0.000661868 0.003280248 0.001717654 4 1 0.000669705 -0.002153211 -0.001713866 5 1 0.000000543 0.000000039 0.000000491 6 1 0.000001086 -0.000000018 -0.000000405 7 1 -0.000000584 -0.000000105 -0.000000086 8 1 -0.000000445 0.000000027 -0.000001250 ------------------------------------------------------------------- Cartesian Forces: Max 0.003280248 RMS 0.001359246 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002238533 RMS 0.000659402 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 163 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.89D-06 DEPred=-2.88D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.04D-02 DXNew= 5.0454D-01 6.1293D-02 Trust test= 1.00D+00 RLast= 2.04D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01336 0.05260 0.05360 0.05432 0.15976 Eigenvalues --- 0.16000 0.16000 0.16000 0.16124 0.16726 Eigenvalues --- 0.28269 0.34626 0.34636 0.34636 0.34636 Eigenvalues --- 0.34648 0.355731000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.33613317D-02 Quartic linear search produced a step of 0.00105. Iteration 1 RMS(Cart)= 0.00001169 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06446 -0.00000 -0.00000 -0.00000 -0.00000 2.06446 R2 2.89505 0.00000 0.00000 0.00000 0.00000 2.89505 R3 2.06561 -0.00000 -0.00000 -0.00000 -0.00000 2.06561 R4 2.06303 -0.00000 -0.00000 -0.00000 -0.00000 2.06303 R5 2.06447 -0.00000 -0.00000 -0.00000 -0.00000 2.06446 R6 2.06562 -0.00000 -0.00000 -0.00000 -0.00000 2.06562 R7 2.06303 -0.00000 -0.00000 -0.00000 -0.00000 2.06303 A1 1.94694 -0.00001 0.00000 -0.00002 -0.00002 1.94692 A2 1.85764 0.00077 0.00000 0.00001 0.00001 1.85765 A3 1.89117 -0.00073 -0.00000 0.00001 0.00000 1.89117 A4 1.93727 0.00040 0.00000 0.00000 0.00000 1.93727 A5 1.95173 -0.00040 -0.00000 -0.00000 -0.00000 1.95173 A6 1.87500 0.00001 -0.00000 0.00001 0.00001 1.87501 A7 1.94695 -0.00001 0.00000 -0.00002 -0.00002 1.94693 A8 1.93727 0.00040 0.00000 0.00000 0.00000 1.93727 A9 1.95173 -0.00040 -0.00000 -0.00000 -0.00000 1.95173 A10 1.85764 0.00077 0.00000 0.00001 0.00001 1.85765 A11 1.89117 -0.00073 -0.00000 0.00001 0.00000 1.89117 A12 1.87499 0.00001 -0.00000 0.00001 0.00001 1.87500 D1 1.41371 -0.00224 0.00000 0.00000 0.00000 1.41371 D2 -2.80096 -0.00102 0.00000 -0.00001 -0.00000 -2.80096 D3 -0.70735 -0.00101 0.00000 0.00001 0.00001 -0.70734 D4 -2.80097 -0.00102 0.00000 -0.00001 -0.00000 -2.80097 D5 -0.73246 0.00020 0.00001 -0.00001 -0.00000 -0.73246 D6 1.36115 0.00021 0.00001 0.00000 0.00001 1.36116 D7 -0.70735 -0.00101 0.00000 0.00001 0.00001 -0.70734 D8 1.36116 0.00021 0.00001 0.00000 0.00001 1.36117 D9 -2.82842 0.00023 0.00001 0.00002 0.00003 -2.82839 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000033 0.001800 YES RMS Displacement 0.000012 0.001200 YES Predicted change in Energy=-6.937740D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0925 -DE/DX = 0.0 ! ! R2 R(2,3) 1.532 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0931 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0917 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0925 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0931 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0917 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.5514 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.4349 -DE/DX = 0.0008 ! ! A3 A(1,2,6) 108.3562 -DE/DX = -0.0007 ! ! A4 A(3,2,5) 110.9971 -DE/DX = 0.0004 ! ! A5 A(3,2,6) 111.8261 -DE/DX = -0.0004 ! ! A6 A(5,2,6) 107.4295 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.5519 -DE/DX = 0.0 ! ! A8 A(2,3,7) 110.9975 -DE/DX = 0.0004 ! ! A9 A(2,3,8) 111.8259 -DE/DX = -0.0004 ! ! A10 A(4,3,7) 106.4348 -DE/DX = 0.0008 ! ! A11 A(4,3,8) 108.356 -DE/DX = -0.0007 ! ! A12 A(7,3,8) 107.4291 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 80.9998 -DE/DX = -0.0022 ! ! D2 D(1,2,3,7) -160.4833 -DE/DX = -0.001 ! ! D3 D(1,2,3,8) -40.5283 -DE/DX = -0.001 ! ! D4 D(5,2,3,4) -160.4837 -DE/DX = -0.001 ! ! D5 D(5,2,3,7) -41.9668 -DE/DX = 0.0002 ! ! D6 D(5,2,3,8) 77.9882 -DE/DX = 0.0002 ! ! D7 D(6,2,3,4) -40.5283 -DE/DX = -0.001 ! ! D8 D(6,2,3,7) 77.9886 -DE/DX = 0.0002 ! ! D9 D(6,2,3,8) -162.0564 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00075899 RMS(Int)= 0.00126550 Iteration 2 RMS(Cart)= 0.00000134 RMS(Int)= 0.00126550 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126550 Iteration 1 RMS(Cart)= 0.00044668 RMS(Int)= 0.00074443 Iteration 2 RMS(Cart)= 0.00026289 RMS(Int)= 0.00082969 Iteration 3 RMS(Cart)= 0.00015471 RMS(Int)= 0.00094488 Iteration 4 RMS(Cart)= 0.00009104 RMS(Int)= 0.00102785 Iteration 5 RMS(Cart)= 0.00005357 RMS(Int)= 0.00108066 Iteration 6 RMS(Cart)= 0.00003152 RMS(Int)= 0.00111291 Iteration 7 RMS(Cart)= 0.00001855 RMS(Int)= 0.00113224 Iteration 8 RMS(Cart)= 0.00001091 RMS(Int)= 0.00114374 Iteration 9 RMS(Cart)= 0.00000642 RMS(Int)= 0.00115054 Iteration 10 RMS(Cart)= 0.00000378 RMS(Int)= 0.00115456 Iteration 11 RMS(Cart)= 0.00000222 RMS(Int)= 0.00115693 Iteration 12 RMS(Cart)= 0.00000131 RMS(Int)= 0.00115832 Iteration 13 RMS(Cart)= 0.00000077 RMS(Int)= 0.00115915 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.083801 -0.655191 0.222070 2 6 0 0.007370 0.005285 1.087487 3 6 0 1.429888 -0.005282 1.656116 4 1 0 2.092496 0.655190 1.092010 5 1 0 -0.710998 -0.358046 1.826916 6 1 0 -0.306097 1.008566 0.792541 7 1 0 1.440613 0.358045 2.686988 8 1 0 1.860290 -1.008564 1.658523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092468 0.000000 3 C 2.184061 1.531995 0.000000 4 H 2.685174 2.184067 1.092468 0.000000 5 H 1.748485 1.093076 2.176467 3.070229 0.000000 6 H 1.772834 1.091709 2.187989 2.442909 1.761108 7 H 3.070229 2.176472 1.093077 1.748485 2.425271 8 H 2.442899 2.187986 1.091708 1.772833 2.657639 6 7 8 6 H 0.000000 7 H 2.657650 0.000000 8 H 3.084148 1.761104 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.8593115 19.9171512 19.8401551 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1673939222 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.75D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000374 0.000846 -0.000936 Rot= 1.000000 -0.000071 -0.000000 0.000177 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8572367881 A.U. after 6 cycles NFock= 6 Conv=0.29D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000752078 0.002403103 -0.001924995 2 6 -0.000818463 -0.003851128 0.001937088 3 6 -0.000742313 0.003851136 0.001967460 4 1 0.000782038 -0.002403051 -0.001913120 5 1 -0.000084778 0.000127567 0.000091279 6 1 0.000115457 -0.000089494 -0.000117375 7 1 -0.000001351 -0.000127633 0.000124492 8 1 -0.000002668 0.000089500 -0.000164828 ------------------------------------------------------------------- Cartesian Forces: Max 0.003851136 RMS 0.001564353 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002546117 RMS 0.000752932 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 164 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01336 0.05243 0.05360 0.05448 0.15976 Eigenvalues --- 0.16000 0.16000 0.16000 0.16124 0.16726 Eigenvalues --- 0.28269 0.34626 0.34636 0.34636 0.34636 Eigenvalues --- 0.34648 0.355731000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.81704034D-06 EMin= 1.33578099D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00295119 RMS(Int)= 0.00000695 Iteration 2 RMS(Cart)= 0.00000678 RMS(Int)= 0.00000148 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000148 Iteration 1 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06447 0.00001 0.00000 -0.00002 -0.00002 2.06444 R2 2.89505 0.00003 0.00000 0.00028 0.00028 2.89533 R3 2.06561 0.00008 0.00000 -0.00001 -0.00001 2.06561 R4 2.06303 -0.00008 0.00000 -0.00004 -0.00004 2.06299 R5 2.06447 0.00001 0.00000 -0.00002 -0.00002 2.06444 R6 2.06562 0.00008 0.00000 -0.00001 -0.00001 2.06561 R7 2.06303 -0.00008 0.00000 -0.00004 -0.00004 2.06299 A1 1.94695 0.00004 0.00000 0.00009 0.00009 1.94704 A2 1.85467 0.00087 0.00000 0.00264 0.00263 1.85730 A3 1.89402 -0.00085 0.00000 -0.00269 -0.00269 1.89132 A4 1.93570 0.00051 0.00000 0.00153 0.00153 1.93723 A5 1.95329 -0.00054 0.00000 -0.00137 -0.00137 1.95191 A6 1.87499 0.00002 0.00000 -0.00007 -0.00007 1.87492 A7 1.94696 0.00004 0.00000 0.00009 0.00009 1.94705 A8 1.93571 0.00051 0.00000 0.00153 0.00153 1.93723 A9 1.95328 -0.00054 0.00000 -0.00137 -0.00137 1.95191 A10 1.85466 0.00087 0.00000 0.00264 0.00263 1.85730 A11 1.89401 -0.00085 0.00000 -0.00269 -0.00269 1.89132 A12 1.87498 0.00002 0.00000 -0.00007 -0.00007 1.87491 D1 1.42244 -0.00255 0.00000 0.00000 0.00000 1.42244 D2 -2.79699 -0.00109 0.00000 0.00436 0.00437 -2.79263 D3 -0.70342 -0.00109 0.00000 0.00439 0.00439 -0.69902 D4 -2.79700 -0.00109 0.00000 0.00436 0.00437 -2.79263 D5 -0.73324 0.00036 0.00000 0.00873 0.00873 -0.72451 D6 1.36033 0.00036 0.00000 0.00876 0.00876 1.36909 D7 -0.70341 -0.00109 0.00000 0.00439 0.00439 -0.69902 D8 1.36034 0.00036 0.00000 0.00876 0.00876 1.36910 D9 -2.82927 0.00037 0.00000 0.00879 0.00879 -2.82048 Item Value Threshold Converged? Maximum Force 0.000131 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.006508 0.001800 NO RMS Displacement 0.002952 0.001200 NO Predicted change in Energy=-2.896355D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.083600 -0.656461 0.223109 2 6 0 0.006980 0.004435 1.088251 3 6 0 1.429644 -0.004432 1.656938 4 1 0 2.091634 0.656460 1.092625 5 1 0 -0.712818 -0.354947 1.828214 6 1 0 -0.304559 1.007092 0.789251 7 1 0 1.441037 0.354945 2.689183 8 1 0 1.861443 -1.007091 1.655080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092456 0.000000 3 C 2.184243 1.532141 0.000000 4 H 2.685417 2.184248 1.092456 0.000000 5 H 1.750197 1.093073 2.177691 3.070666 0.000000 6 H 1.771088 1.091687 2.187127 2.440640 1.761042 7 H 3.070665 2.177696 1.093074 1.750197 2.425759 8 H 2.440630 2.187124 1.091687 1.771086 2.661220 6 7 8 6 H 0.000000 7 H 2.661230 0.000000 8 H 3.081909 1.761038 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.8646214 19.9081512 19.8420501 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1655714256 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.75D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000333 -0.000790 0.000833 Rot= 1.000000 0.000066 0.000000 -0.000165 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8572396908 A.U. after 6 cycles NFock= 6 Conv=0.36D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000710240 0.002177494 -0.001737637 2 6 -0.000718851 -0.003317311 0.001735050 3 6 -0.000675203 0.003317322 0.001752412 4 1 0.000683201 -0.002177445 -0.001748562 5 1 0.000000557 0.000000033 0.000000516 6 1 0.000001109 -0.000000012 -0.000000409 7 1 -0.000000596 -0.000000103 -0.000000085 8 1 -0.000000456 0.000000022 -0.000001285 ------------------------------------------------------------------- Cartesian Forces: Max 0.003317322 RMS 0.001378314 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002272268 RMS 0.000669317 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 164 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.90D-06 DEPred=-2.90D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.05D-02 DXNew= 5.0454D-01 6.1513D-02 Trust test= 1.00D+00 RLast= 2.05D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01333 0.05258 0.05359 0.05432 0.15975 Eigenvalues --- 0.16000 0.16000 0.16000 0.16124 0.16725 Eigenvalues --- 0.28268 0.34626 0.34636 0.34636 0.34636 Eigenvalues --- 0.34648 0.355731000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.33279499D-02 Quartic linear search produced a step of 0.00108. Iteration 1 RMS(Cart)= 0.00001192 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06444 -0.00000 -0.00000 -0.00000 -0.00000 2.06444 R2 2.89533 0.00000 0.00000 0.00000 0.00000 2.89533 R3 2.06561 -0.00000 -0.00000 -0.00000 -0.00000 2.06561 R4 2.06299 -0.00000 -0.00000 -0.00000 -0.00000 2.06299 R5 2.06444 -0.00000 -0.00000 -0.00000 -0.00000 2.06444 R6 2.06561 -0.00000 -0.00000 -0.00000 -0.00000 2.06561 R7 2.06299 -0.00000 -0.00000 -0.00000 -0.00000 2.06299 A1 1.94704 -0.00001 0.00000 -0.00002 -0.00002 1.94702 A2 1.85730 0.00078 0.00000 0.00001 0.00001 1.85731 A3 1.89132 -0.00074 -0.00000 0.00001 0.00000 1.89133 A4 1.93723 0.00041 0.00000 0.00000 0.00000 1.93723 A5 1.95191 -0.00041 -0.00000 -0.00000 -0.00000 1.95191 A6 1.87492 0.00001 -0.00000 0.00001 0.00001 1.87493 A7 1.94705 -0.00001 0.00000 -0.00002 -0.00002 1.94702 A8 1.93723 0.00041 0.00000 0.00000 0.00000 1.93724 A9 1.95191 -0.00041 -0.00000 -0.00000 -0.00000 1.95191 A10 1.85730 0.00078 0.00000 0.00001 0.00001 1.85730 A11 1.89132 -0.00074 -0.00000 0.00001 0.00000 1.89133 A12 1.87491 0.00001 -0.00000 0.00001 0.00001 1.87492 D1 1.42244 -0.00227 0.00000 0.00000 0.00000 1.42244 D2 -2.79263 -0.00103 0.00000 -0.00001 -0.00000 -2.79263 D3 -0.69902 -0.00102 0.00000 0.00001 0.00001 -0.69901 D4 -2.79263 -0.00103 0.00000 -0.00001 -0.00000 -2.79263 D5 -0.72451 0.00020 0.00001 -0.00001 -0.00000 -0.72451 D6 1.36909 0.00022 0.00001 0.00000 0.00001 1.36911 D7 -0.69902 -0.00102 0.00000 0.00001 0.00001 -0.69901 D8 1.36910 0.00022 0.00001 0.00000 0.00001 1.36911 D9 -2.82048 0.00023 0.00001 0.00002 0.00003 -2.82045 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000034 0.001800 YES RMS Displacement 0.000012 0.001200 YES Predicted change in Energy=-7.035521D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0925 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5321 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0931 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0917 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0925 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0931 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0917 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.5571 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.4154 -DE/DX = 0.0008 ! ! A3 A(1,2,6) 108.3649 -DE/DX = -0.0007 ! ! A4 A(3,2,5) 110.995 -DE/DX = 0.0004 ! ! A5 A(3,2,6) 111.8364 -DE/DX = -0.0004 ! ! A6 A(5,2,6) 107.425 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.5575 -DE/DX = 0.0 ! ! A8 A(2,3,7) 110.9953 -DE/DX = 0.0004 ! ! A9 A(2,3,8) 111.8363 -DE/DX = -0.0004 ! ! A10 A(4,3,7) 106.4152 -DE/DX = 0.0008 ! ! A11 A(4,3,8) 108.3648 -DE/DX = -0.0007 ! ! A12 A(7,3,8) 107.4246 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 81.4998 -DE/DX = -0.0023 ! ! D2 D(1,2,3,7) -160.0057 -DE/DX = -0.001 ! ! D3 D(1,2,3,8) -40.051 -DE/DX = -0.001 ! ! D4 D(5,2,3,4) -160.006 -DE/DX = -0.001 ! ! D5 D(5,2,3,7) -41.5115 -DE/DX = 0.0002 ! ! D6 D(5,2,3,8) 78.4432 -DE/DX = 0.0002 ! ! D7 D(6,2,3,4) -40.0509 -DE/DX = -0.001 ! ! D8 D(6,2,3,7) 78.4436 -DE/DX = 0.0002 ! ! D9 D(6,2,3,8) -161.6017 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00075977 RMS(Int)= 0.00126547 Iteration 2 RMS(Cart)= 0.00000134 RMS(Int)= 0.00126547 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126547 Iteration 1 RMS(Cart)= 0.00044711 RMS(Int)= 0.00074438 Iteration 2 RMS(Cart)= 0.00026314 RMS(Int)= 0.00082963 Iteration 3 RMS(Cart)= 0.00015484 RMS(Int)= 0.00094481 Iteration 4 RMS(Cart)= 0.00009111 RMS(Int)= 0.00102777 Iteration 5 RMS(Cart)= 0.00005361 RMS(Int)= 0.00108057 Iteration 6 RMS(Cart)= 0.00003154 RMS(Int)= 0.00111280 Iteration 7 RMS(Cart)= 0.00001856 RMS(Int)= 0.00113213 Iteration 8 RMS(Cart)= 0.00001092 RMS(Int)= 0.00114362 Iteration 9 RMS(Cart)= 0.00000642 RMS(Int)= 0.00115043 Iteration 10 RMS(Cart)= 0.00000378 RMS(Int)= 0.00115444 Iteration 11 RMS(Cart)= 0.00000222 RMS(Int)= 0.00115681 Iteration 12 RMS(Cart)= 0.00000131 RMS(Int)= 0.00115820 Iteration 13 RMS(Cart)= 0.00000077 RMS(Int)= 0.00115902 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.085075 -0.658422 0.224607 2 6 0 0.007343 0.005342 1.087357 3 6 0 1.429997 -0.005339 1.656040 4 1 0 2.091670 0.658421 1.094727 5 1 0 -0.711530 -0.354174 1.828154 6 1 0 -0.304754 1.007929 0.788701 7 1 0 1.440145 0.354172 2.688251 8 1 0 1.861964 -1.007927 1.654815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092456 0.000000 3 C 2.184253 1.532143 0.000000 4 H 2.688755 2.184259 1.092457 0.000000 5 H 1.748249 1.093073 2.176568 3.069396 0.000000 6 H 1.772903 1.091687 2.188230 2.441036 1.761037 7 H 3.069395 2.176573 1.093074 1.748248 2.423062 8 H 2.441026 2.188228 1.091686 1.772902 2.660885 6 7 8 6 H 0.000000 7 H 2.660895 0.000000 8 H 3.083585 1.761033 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.8663993 19.9141038 19.8360649 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1656749588 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.75D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000376 0.000842 -0.000941 Rot= 1.000000 -0.000070 -0.000000 0.000176 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8571882745 A.U. after 6 cycles NFock= 6 Conv=0.29D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000766610 0.002426175 -0.001960445 2 6 -0.000833555 -0.003886107 0.001972769 3 6 -0.000755971 0.003886117 0.002003704 4 1 0.000795942 -0.002426123 -0.001948834 5 1 -0.000084574 0.000128223 0.000090785 6 1 0.000115204 -0.000090072 -0.000117329 7 1 -0.000001144 -0.000128293 0.000123986 8 1 -0.000002514 0.000090078 -0.000164637 ------------------------------------------------------------------- Cartesian Forces: Max 0.003886117 RMS 0.001583057 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002579755 RMS 0.000762776 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 165 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01332 0.05241 0.05359 0.05448 0.15976 Eigenvalues --- 0.16000 0.16000 0.16000 0.16124 0.16725 Eigenvalues --- 0.28268 0.34626 0.34636 0.34636 0.34636 Eigenvalues --- 0.34648 0.355731000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.84340704D-06 EMin= 1.33244495D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00296297 RMS(Int)= 0.00000701 Iteration 2 RMS(Cart)= 0.00000683 RMS(Int)= 0.00000150 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000150 Iteration 1 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06444 0.00001 0.00000 -0.00002 -0.00002 2.06442 R2 2.89533 0.00003 0.00000 0.00028 0.00028 2.89561 R3 2.06561 0.00007 0.00000 -0.00001 -0.00001 2.06560 R4 2.06299 -0.00008 0.00000 -0.00004 -0.00004 2.06295 R5 2.06444 0.00001 0.00000 -0.00002 -0.00002 2.06442 R6 2.06561 0.00007 0.00000 -0.00001 -0.00001 2.06560 R7 2.06299 -0.00008 0.00000 -0.00004 -0.00004 2.06295 A1 1.94705 0.00004 0.00000 0.00009 0.00009 1.94714 A2 1.85432 0.00088 0.00000 0.00265 0.00264 1.85697 A3 1.89417 -0.00086 0.00000 -0.00270 -0.00270 1.89146 A4 1.93566 0.00051 0.00000 0.00154 0.00154 1.93720 A5 1.95347 -0.00054 0.00000 -0.00137 -0.00138 1.95209 A6 1.87491 0.00002 0.00000 -0.00007 -0.00007 1.87484 A7 1.94706 0.00004 0.00000 0.00009 0.00009 1.94714 A8 1.93567 0.00051 0.00000 0.00154 0.00154 1.93720 A9 1.95346 -0.00054 0.00000 -0.00137 -0.00138 1.95209 A10 1.85432 0.00088 0.00000 0.00264 0.00264 1.85696 A11 1.89417 -0.00086 0.00000 -0.00270 -0.00270 1.89146 A12 1.87490 0.00002 0.00000 -0.00007 -0.00007 1.87483 D1 1.43116 -0.00258 0.00000 0.00000 0.00000 1.43117 D2 -2.78865 -0.00111 0.00000 0.00438 0.00438 -2.78427 D3 -0.69508 -0.00110 0.00000 0.00441 0.00441 -0.69067 D4 -2.78866 -0.00111 0.00000 0.00438 0.00438 -2.78428 D5 -0.72529 0.00036 0.00000 0.00876 0.00876 -0.71654 D6 1.36828 0.00037 0.00000 0.00879 0.00879 1.37707 D7 -0.69508 -0.00110 0.00000 0.00441 0.00441 -0.69067 D8 1.36828 0.00037 0.00000 0.00879 0.00879 1.37707 D9 -2.82133 0.00037 0.00000 0.00882 0.00882 -2.81251 Item Value Threshold Converged? Maximum Force 0.000131 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.006523 0.001800 NO RMS Displacement 0.002964 0.001200 NO Predicted change in Energy=-2.909372D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.084875 -0.659691 0.225654 2 6 0 0.006949 0.004493 1.088128 3 6 0 1.429751 -0.004490 1.656870 4 1 0 2.090803 0.659690 1.095347 5 1 0 -0.713359 -0.351053 1.829441 6 1 0 -0.303211 1.006437 0.785404 7 1 0 1.440583 0.351052 2.690445 8 1 0 1.863119 -1.006435 1.651363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092444 0.000000 3 C 2.184436 1.532291 0.000000 4 H 2.688998 2.184442 1.092444 0.000000 5 H 1.749967 1.093070 2.177799 3.069824 0.000000 6 H 1.771150 1.091665 2.187370 2.438771 1.760969 7 H 3.069824 2.177804 1.093071 1.749966 2.423581 8 H 2.438762 2.187368 1.091665 1.771149 2.664484 6 7 8 6 H 0.000000 7 H 2.664494 0.000000 8 H 3.081319 1.760965 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.8718017 19.9050153 19.8379239 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1638204247 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.75D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000336 -0.000789 0.000840 Rot= 1.000000 0.000066 0.000000 -0.000165 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8571911904 A.U. after 6 cycles NFock= 6 Conv=0.36D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000724026 0.002200150 -0.001771255 2 6 -0.000732804 -0.003351976 0.001768621 3 6 -0.000688233 0.003351987 0.001786343 4 1 0.000696383 -0.002200100 -0.001782435 5 1 0.000000571 0.000000029 0.000000541 6 1 0.000001132 -0.000000005 -0.000000413 7 1 -0.000000608 -0.000000101 -0.000000084 8 1 -0.000000467 0.000000016 -0.000001319 ------------------------------------------------------------------- Cartesian Forces: Max 0.003351987 RMS 0.001396513 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002304648 RMS 0.000678832 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 165 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.92D-06 DEPred=-2.91D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.06D-02 DXNew= 5.0454D-01 6.1737D-02 Trust test= 1.00D+00 RLast= 2.06D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01329 0.05256 0.05358 0.05433 0.15975 Eigenvalues --- 0.16000 0.16000 0.16000 0.16124 0.16725 Eigenvalues --- 0.28268 0.34626 0.34636 0.34636 0.34636 Eigenvalues --- 0.34648 0.355741000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.32941183D-02 Quartic linear search produced a step of 0.00111. Iteration 1 RMS(Cart)= 0.00001214 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06442 -0.00000 -0.00000 -0.00000 -0.00000 2.06442 R2 2.89561 0.00000 0.00000 0.00000 0.00000 2.89561 R3 2.06560 -0.00000 -0.00000 -0.00000 -0.00000 2.06560 R4 2.06295 -0.00000 -0.00000 -0.00000 -0.00000 2.06295 R5 2.06442 -0.00000 -0.00000 -0.00000 -0.00000 2.06442 R6 2.06560 -0.00000 -0.00000 -0.00000 -0.00000 2.06560 R7 2.06295 -0.00000 -0.00000 -0.00000 -0.00000 2.06295 A1 1.94714 -0.00001 0.00000 -0.00002 -0.00002 1.94712 A2 1.85697 0.00079 0.00000 0.00001 0.00001 1.85697 A3 1.89146 -0.00075 -0.00000 0.00001 0.00000 1.89147 A4 1.93720 0.00041 0.00000 0.00000 0.00000 1.93720 A5 1.95209 -0.00041 -0.00000 -0.00000 -0.00000 1.95209 A6 1.87484 0.00001 -0.00000 0.00001 0.00001 1.87485 A7 1.94714 -0.00001 0.00000 -0.00002 -0.00002 1.94712 A8 1.93720 0.00041 0.00000 0.00000 0.00000 1.93720 A9 1.95209 -0.00041 -0.00000 -0.00000 -0.00000 1.95209 A10 1.85696 0.00079 0.00000 0.00001 0.00001 1.85697 A11 1.89146 -0.00075 -0.00000 0.00001 0.00000 1.89147 A12 1.87483 0.00001 -0.00000 0.00001 0.00001 1.87484 D1 1.43117 -0.00230 0.00000 0.00000 0.00000 1.43117 D2 -2.78427 -0.00105 0.00000 -0.00001 0.00000 -2.78427 D3 -0.69067 -0.00104 0.00000 0.00001 0.00001 -0.69066 D4 -2.78428 -0.00105 0.00000 -0.00001 0.00000 -2.78428 D5 -0.71654 0.00021 0.00001 -0.00001 -0.00000 -0.71654 D6 1.37707 0.00022 0.00001 0.00000 0.00001 1.37708 D7 -0.69067 -0.00104 0.00000 0.00001 0.00001 -0.69066 D8 1.37707 0.00022 0.00001 0.00000 0.00001 1.37709 D9 -2.81251 0.00023 0.00001 0.00002 0.00003 -2.81248 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000034 0.001800 YES RMS Displacement 0.000012 0.001200 YES Predicted change in Energy=-7.128778D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0924 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5323 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0931 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0917 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0924 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0931 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0917 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.5627 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.3963 -DE/DX = 0.0008 ! ! A3 A(1,2,6) 108.3729 -DE/DX = -0.0008 ! ! A4 A(3,2,5) 110.9932 -DE/DX = 0.0004 ! ! A5 A(3,2,6) 111.8466 -DE/DX = -0.0004 ! ! A6 A(5,2,6) 107.4203 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.5632 -DE/DX = 0.0 ! ! A8 A(2,3,7) 110.9936 -DE/DX = 0.0004 ! ! A9 A(2,3,8) 111.8465 -DE/DX = -0.0004 ! ! A10 A(4,3,7) 106.3961 -DE/DX = 0.0008 ! ! A11 A(4,3,8) 108.3729 -DE/DX = -0.0008 ! ! A12 A(7,3,8) 107.4199 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 81.9998 -DE/DX = -0.0023 ! ! D2 D(1,2,3,7) -159.5272 -DE/DX = -0.001 ! ! D3 D(1,2,3,8) -39.5727 -DE/DX = -0.001 ! ! D4 D(5,2,3,4) -159.5275 -DE/DX = -0.001 ! ! D5 D(5,2,3,7) -41.0545 -DE/DX = 0.0002 ! ! D6 D(5,2,3,8) 78.9 -DE/DX = 0.0002 ! ! D7 D(6,2,3,4) -39.5726 -DE/DX = -0.001 ! ! D8 D(6,2,3,7) 78.9004 -DE/DX = 0.0002 ! ! D9 D(6,2,3,8) -161.1451 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00076054 RMS(Int)= 0.00126544 Iteration 2 RMS(Cart)= 0.00000134 RMS(Int)= 0.00126544 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126544 Iteration 1 RMS(Cart)= 0.00044755 RMS(Int)= 0.00074432 Iteration 2 RMS(Cart)= 0.00026338 RMS(Int)= 0.00082957 Iteration 3 RMS(Cart)= 0.00015498 RMS(Int)= 0.00094474 Iteration 4 RMS(Cart)= 0.00009119 RMS(Int)= 0.00102769 Iteration 5 RMS(Cart)= 0.00005365 RMS(Int)= 0.00108047 Iteration 6 RMS(Cart)= 0.00003157 RMS(Int)= 0.00111270 Iteration 7 RMS(Cart)= 0.00001857 RMS(Int)= 0.00113202 Iteration 8 RMS(Cart)= 0.00001093 RMS(Int)= 0.00114351 Iteration 9 RMS(Cart)= 0.00000643 RMS(Int)= 0.00115031 Iteration 10 RMS(Cart)= 0.00000378 RMS(Int)= 0.00115432 Iteration 11 RMS(Cart)= 0.00000222 RMS(Int)= 0.00115669 Iteration 12 RMS(Cart)= 0.00000131 RMS(Int)= 0.00115808 Iteration 13 RMS(Cart)= 0.00000077 RMS(Int)= 0.00115890 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.086354 -0.661644 0.227160 2 6 0 0.007314 0.005397 1.087229 3 6 0 1.430107 -0.005394 1.655968 4 1 0 2.090837 0.661643 1.097458 5 1 0 -0.712063 -0.350284 1.829380 6 1 0 -0.303410 1.007270 0.784849 7 1 0 1.439686 0.350282 2.689508 8 1 0 1.863645 -1.007269 1.651098 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092444 0.000000 3 C 2.184447 1.532292 0.000000 4 H 2.692335 2.184452 1.092445 0.000000 5 H 1.748018 1.093069 2.176675 3.068543 0.000000 6 H 1.772964 1.091665 2.188473 2.439180 1.760964 7 H 3.068542 2.176680 1.093071 1.748017 2.420876 8 H 2.439171 2.188471 1.091665 1.772963 2.664149 6 7 8 6 H 0.000000 7 H 2.664159 0.000000 8 H 3.082998 1.760960 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.8735972 19.9109740 19.8319366 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1639263705 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.75D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000378 0.000839 -0.000946 Rot= 1.000000 -0.000070 -0.000000 0.000175 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8571390925 A.U. after 6 cycles NFock= 6 Conv=0.29D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000780803 0.002447663 -0.001995070 2 6 -0.000848286 -0.003918654 0.002007643 3 6 -0.000769333 0.003918665 0.002039114 4 1 0.000809523 -0.002447609 -0.001983715 5 1 -0.000084366 0.000128881 0.000090286 6 1 0.000114951 -0.000090652 -0.000117285 7 1 -0.000000934 -0.000128952 0.000123473 8 1 -0.000002358 0.000090659 -0.000164446 ------------------------------------------------------------------- Cartesian Forces: Max 0.003918665 RMS 0.001600890 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002612033 RMS 0.000772223 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 166 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01329 0.05239 0.05358 0.05449 0.15975 Eigenvalues --- 0.16000 0.16000 0.16000 0.16125 0.16725 Eigenvalues --- 0.28268 0.34626 0.34636 0.34636 0.34636 Eigenvalues --- 0.34648 0.355741000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.87029658D-06 EMin= 1.32906407D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00297497 RMS(Int)= 0.00000707 Iteration 2 RMS(Cart)= 0.00000689 RMS(Int)= 0.00000151 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000151 Iteration 1 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06442 0.00001 0.00000 -0.00002 -0.00002 2.06440 R2 2.89561 0.00003 0.00000 0.00028 0.00028 2.89590 R3 2.06560 0.00007 0.00000 -0.00001 -0.00001 2.06559 R4 2.06295 -0.00008 0.00000 -0.00004 -0.00004 2.06291 R5 2.06442 0.00001 0.00000 -0.00002 -0.00002 2.06440 R6 2.06560 0.00007 0.00000 -0.00001 -0.00001 2.06560 R7 2.06295 -0.00008 0.00000 -0.00004 -0.00004 2.06291 A1 1.94715 0.00004 0.00000 0.00009 0.00009 1.94723 A2 1.85399 0.00090 0.00000 0.00265 0.00265 1.85664 A3 1.89431 -0.00087 0.00000 -0.00271 -0.00271 1.89159 A4 1.93563 0.00052 0.00000 0.00154 0.00154 1.93717 A5 1.95365 -0.00055 0.00000 -0.00138 -0.00138 1.95227 A6 1.87483 0.00002 0.00000 -0.00008 -0.00007 1.87476 A7 1.94716 0.00004 0.00000 0.00009 0.00009 1.94724 A8 1.93564 0.00052 0.00000 0.00154 0.00154 1.93718 A9 1.95364 -0.00055 0.00000 -0.00138 -0.00138 1.95227 A10 1.85399 0.00090 0.00000 0.00265 0.00265 1.85664 A11 1.89430 -0.00087 0.00000 -0.00271 -0.00271 1.89159 A12 1.87482 0.00002 0.00000 -0.00008 -0.00007 1.87475 D1 1.43989 -0.00261 0.00000 0.00000 0.00000 1.43989 D2 -2.78030 -0.00112 0.00000 0.00439 0.00440 -2.77591 D3 -0.68674 -0.00112 0.00000 0.00443 0.00443 -0.68231 D4 -2.78031 -0.00112 0.00000 0.00439 0.00440 -2.77591 D5 -0.71732 0.00036 0.00000 0.00879 0.00879 -0.70853 D6 1.37625 0.00037 0.00000 0.00882 0.00882 1.38507 D7 -0.68674 -0.00112 0.00000 0.00443 0.00443 -0.68231 D8 1.37626 0.00037 0.00000 0.00882 0.00882 1.38508 D9 -2.81336 0.00038 0.00000 0.00886 0.00885 -2.80451 Item Value Threshold Converged? Maximum Force 0.000131 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.006539 0.001800 NO RMS Displacement 0.002976 0.001200 NO Predicted change in Energy=-2.922658D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.086154 -0.662913 0.228215 2 6 0 0.006916 0.004548 1.088007 3 6 0 1.429859 -0.004545 1.656805 4 1 0 2.089965 0.662912 1.098085 5 1 0 -0.713901 -0.347142 1.830657 6 1 0 -0.301862 1.005759 0.781545 7 1 0 1.440138 0.347141 2.691699 8 1 0 1.864801 -1.005758 1.647638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092432 0.000000 3 C 2.184631 1.532443 0.000000 4 H 2.692578 2.184637 1.092432 0.000000 5 H 1.749742 1.093065 2.177912 3.068963 0.000000 6 H 1.771205 1.091644 2.187613 2.436920 1.760895 7 H 3.068963 2.177918 1.093066 1.749741 2.421426 8 H 2.436910 2.187611 1.091643 1.771204 2.667766 6 7 8 6 H 0.000000 7 H 2.667776 0.000000 8 H 3.080705 1.760891 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.8790893 19.9017988 19.8337614 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1620406828 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.75D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000339 -0.000789 0.000848 Rot= 1.000000 0.000066 0.000000 -0.000165 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8571420218 A.U. after 6 cycles NFock= 6 Conv=0.36D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000737454 0.002221212 -0.001804022 2 6 -0.000746391 -0.003384212 0.001801344 3 6 -0.000700943 0.003384224 0.001819407 4 1 0.000709238 -0.002221161 -0.001815444 5 1 0.000000584 0.000000025 0.000000567 6 1 0.000001156 0.000000001 -0.000000416 7 1 -0.000000619 -0.000000099 -0.000000083 8 1 -0.000000479 0.000000011 -0.000001353 ------------------------------------------------------------------- Cartesian Forces: Max 0.003384224 RMS 0.001413829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002335644 RMS 0.000687938 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 166 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.93D-06 DEPred=-2.92D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.07D-02 DXNew= 5.0454D-01 6.1966D-02 Trust test= 1.00D+00 RLast= 2.07D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01326 0.05254 0.05357 0.05433 0.15975 Eigenvalues --- 0.16000 0.16000 0.16000 0.16125 0.16724 Eigenvalues --- 0.28267 0.34626 0.34636 0.34636 0.34636 Eigenvalues --- 0.34648 0.355741000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.32598590D-02 Quartic linear search produced a step of 0.00114. Iteration 1 RMS(Cart)= 0.00001236 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06440 -0.00000 -0.00000 -0.00000 -0.00000 2.06440 R2 2.89590 0.00000 0.00000 0.00000 0.00000 2.89590 R3 2.06559 -0.00000 -0.00000 -0.00000 -0.00000 2.06559 R4 2.06291 -0.00000 -0.00000 -0.00000 -0.00000 2.06291 R5 2.06440 -0.00000 -0.00000 -0.00000 -0.00000 2.06440 R6 2.06560 -0.00000 -0.00000 -0.00000 -0.00000 2.06560 R7 2.06291 -0.00000 -0.00000 -0.00000 -0.00000 2.06291 A1 1.94723 -0.00001 0.00000 -0.00002 -0.00002 1.94721 A2 1.85664 0.00080 0.00000 0.00001 0.00001 1.85665 A3 1.89159 -0.00076 -0.00000 0.00001 0.00000 1.89160 A4 1.93717 0.00042 0.00000 0.00000 0.00000 1.93717 A5 1.95227 -0.00042 -0.00000 -0.00000 -0.00000 1.95227 A6 1.87476 0.00001 -0.00000 0.00001 0.00001 1.87477 A7 1.94724 -0.00001 0.00000 -0.00002 -0.00002 1.94722 A8 1.93718 0.00042 0.00000 0.00000 0.00000 1.93718 A9 1.95227 -0.00042 -0.00000 -0.00000 -0.00000 1.95226 A10 1.85664 0.00080 0.00000 0.00001 0.00001 1.85665 A11 1.89159 -0.00076 -0.00000 0.00001 0.00000 1.89160 A12 1.87475 0.00001 -0.00000 0.00001 0.00001 1.87476 D1 1.43989 -0.00234 0.00000 0.00000 0.00000 1.43989 D2 -2.77591 -0.00106 0.00000 -0.00001 0.00000 -2.77591 D3 -0.68231 -0.00105 0.00001 0.00001 0.00002 -0.68229 D4 -2.77591 -0.00106 0.00000 -0.00001 0.00000 -2.77591 D5 -0.70853 0.00021 0.00001 -0.00001 -0.00000 -0.70853 D6 1.38507 0.00022 0.00001 0.00000 0.00001 1.38509 D7 -0.68231 -0.00105 0.00001 0.00001 0.00002 -0.68229 D8 1.38508 0.00022 0.00001 0.00000 0.00001 1.38509 D9 -2.80451 0.00024 0.00001 0.00002 0.00003 -2.80448 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000035 0.001800 YES RMS Displacement 0.000012 0.001200 YES Predicted change in Energy=-7.217435D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0924 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5324 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0931 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0916 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0924 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0931 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0916 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.5683 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.3777 -DE/DX = 0.0008 ! ! A3 A(1,2,6) 108.3803 -DE/DX = -0.0008 ! ! A4 A(3,2,5) 110.9918 -DE/DX = 0.0004 ! ! A5 A(3,2,6) 111.8567 -DE/DX = -0.0004 ! ! A6 A(5,2,6) 107.4156 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.5687 -DE/DX = 0.0 ! ! A8 A(2,3,7) 110.9922 -DE/DX = 0.0004 ! ! A9 A(2,3,8) 111.8566 -DE/DX = -0.0004 ! ! A10 A(4,3,7) 106.3776 -DE/DX = 0.0008 ! ! A11 A(4,3,8) 108.3803 -DE/DX = -0.0008 ! ! A12 A(7,3,8) 107.4152 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 82.4998 -DE/DX = -0.0023 ! ! D2 D(1,2,3,7) -159.0477 -DE/DX = -0.0011 ! ! D3 D(1,2,3,8) -39.0934 -DE/DX = -0.001 ! ! D4 D(5,2,3,4) -159.048 -DE/DX = -0.0011 ! ! D5 D(5,2,3,7) -40.5956 -DE/DX = 0.0002 ! ! D6 D(5,2,3,8) 79.3588 -DE/DX = 0.0002 ! ! D7 D(6,2,3,4) -39.0933 -DE/DX = -0.001 ! ! D8 D(6,2,3,7) 79.3592 -DE/DX = 0.0002 ! ! D9 D(6,2,3,8) -160.6865 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00076131 RMS(Int)= 0.00126541 Iteration 2 RMS(Cart)= 0.00000134 RMS(Int)= 0.00126541 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126541 Iteration 1 RMS(Cart)= 0.00044798 RMS(Int)= 0.00074427 Iteration 2 RMS(Cart)= 0.00026362 RMS(Int)= 0.00082952 Iteration 3 RMS(Cart)= 0.00015511 RMS(Int)= 0.00094467 Iteration 4 RMS(Cart)= 0.00009126 RMS(Int)= 0.00102760 Iteration 5 RMS(Cart)= 0.00005369 RMS(Int)= 0.00108038 Iteration 6 RMS(Cart)= 0.00003159 RMS(Int)= 0.00111259 Iteration 7 RMS(Cart)= 0.00001858 RMS(Int)= 0.00113191 Iteration 8 RMS(Cart)= 0.00001093 RMS(Int)= 0.00114340 Iteration 9 RMS(Cart)= 0.00000643 RMS(Int)= 0.00115019 Iteration 10 RMS(Cart)= 0.00000378 RMS(Int)= 0.00115420 Iteration 11 RMS(Cart)= 0.00000223 RMS(Int)= 0.00115657 Iteration 12 RMS(Cart)= 0.00000131 RMS(Int)= 0.00115796 Iteration 13 RMS(Cart)= 0.00000077 RMS(Int)= 0.00115878 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.087638 -0.664857 0.229730 2 6 0 0.007282 0.005448 1.087103 3 6 0 1.430216 -0.005446 1.655898 4 1 0 2.089995 0.664857 1.100206 5 1 0 -0.712599 -0.346376 1.830596 6 1 0 -0.302064 1.006589 0.780987 7 1 0 1.439236 0.346375 2.690758 8 1 0 1.865333 -1.006588 1.647372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092432 0.000000 3 C 2.184642 1.532445 0.000000 4 H 2.695914 2.184647 1.092432 0.000000 5 H 1.747792 1.093065 2.176788 3.067669 0.000000 6 H 1.773018 1.091643 2.188717 2.437341 1.760890 7 H 3.067669 2.176794 1.093066 1.747792 2.418714 8 H 2.437332 2.188714 1.091643 1.773018 2.667430 6 7 8 6 H 0.000000 7 H 2.667440 0.000000 8 H 3.082388 1.760886 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.8809013 19.9077632 19.8277725 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1621489911 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.75D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000380 0.000836 -0.000950 Rot= 1.000000 -0.000070 -0.000000 0.000175 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8570892718 A.U. after 6 cycles NFock= 6 Conv=0.29D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000794639 0.002467551 -0.002028831 2 6 -0.000862640 -0.003948749 0.002041672 3 6 -0.000782386 0.003948762 0.002073651 4 1 0.000822767 -0.002467498 -0.002017726 5 1 -0.000084155 0.000129538 0.000089780 6 1 0.000114698 -0.000091234 -0.000117243 7 1 -0.000000723 -0.000129611 0.000122953 8 1 -0.000002200 0.000091242 -0.000164256 ------------------------------------------------------------------- Cartesian Forces: Max 0.003948762 RMS 0.001617838 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002642925 RMS 0.000781262 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 167 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01326 0.05237 0.05357 0.05449 0.15975 Eigenvalues --- 0.16000 0.16000 0.16000 0.16125 0.16724 Eigenvalues --- 0.28267 0.34626 0.34636 0.34636 0.34636 Eigenvalues --- 0.34648 0.355741000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.89770197D-06 EMin= 1.32564055D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00298717 RMS(Int)= 0.00000712 Iteration 2 RMS(Cart)= 0.00000694 RMS(Int)= 0.00000152 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000152 Iteration 1 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06440 0.00001 0.00000 -0.00002 -0.00002 2.06437 R2 2.89590 0.00003 0.00000 0.00029 0.00029 2.89619 R3 2.06559 0.00007 0.00000 -0.00001 -0.00001 2.06558 R4 2.06291 -0.00008 0.00000 -0.00004 -0.00004 2.06287 R5 2.06440 0.00001 0.00000 -0.00002 -0.00002 2.06437 R6 2.06560 0.00007 0.00000 -0.00001 -0.00001 2.06559 R7 2.06291 -0.00008 0.00000 -0.00004 -0.00004 2.06287 A1 1.94725 0.00004 0.00000 0.00009 0.00008 1.94733 A2 1.85367 0.00091 0.00000 0.00266 0.00266 1.85633 A3 1.89443 -0.00088 0.00000 -0.00272 -0.00272 1.89171 A4 1.93561 0.00052 0.00000 0.00155 0.00155 1.93716 A5 1.95382 -0.00055 0.00000 -0.00138 -0.00138 1.95244 A6 1.87475 0.00002 0.00000 -0.00008 -0.00008 1.87467 A7 1.94725 0.00004 0.00000 0.00009 0.00008 1.94734 A8 1.93561 0.00052 0.00000 0.00155 0.00155 1.93716 A9 1.95382 -0.00055 0.00000 -0.00138 -0.00138 1.95244 A10 1.85366 0.00091 0.00000 0.00266 0.00266 1.85633 A11 1.89443 -0.00088 0.00000 -0.00272 -0.00272 1.89171 A12 1.87474 0.00002 0.00000 -0.00008 -0.00008 1.87467 D1 1.44862 -0.00264 0.00000 0.00000 0.00000 1.44862 D2 -2.77193 -0.00114 0.00000 0.00441 0.00441 -2.76752 D3 -0.67837 -0.00113 0.00000 0.00445 0.00445 -0.67393 D4 -2.77194 -0.00114 0.00000 0.00441 0.00441 -2.76753 D5 -0.70931 0.00037 0.00000 0.00882 0.00882 -0.70049 D6 1.38426 0.00037 0.00000 0.00886 0.00886 1.39311 D7 -0.67837 -0.00113 0.00000 0.00445 0.00445 -0.67392 D8 1.38426 0.00037 0.00000 0.00886 0.00886 1.39312 D9 -2.80536 0.00038 0.00000 0.00889 0.00889 -2.79647 Item Value Threshold Converged? Maximum Force 0.000131 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.006555 0.001800 NO RMS Displacement 0.002988 0.001200 NO Predicted change in Energy=-2.936210D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.087439 -0.666126 0.230793 2 6 0 0.006880 0.004600 1.087888 3 6 0 1.429967 -0.004597 1.656744 4 1 0 2.089118 0.666125 1.100838 5 1 0 -0.714445 -0.343214 1.831862 6 1 0 -0.300512 1.005059 0.777676 7 1 0 1.439701 0.343213 2.692947 8 1 0 1.866491 -1.005057 1.643903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092419 0.000000 3 C 2.184828 1.532598 0.000000 4 H 2.696158 2.184834 1.092419 0.000000 5 H 1.749522 1.093060 2.178033 3.068081 0.000000 6 H 1.771253 1.091622 2.187857 2.435085 1.760820 7 H 3.068081 2.178038 1.093061 1.749521 2.419296 8 H 2.435076 2.187855 1.091622 1.771252 2.671066 6 7 8 6 H 0.000000 7 H 2.671076 0.000000 8 H 3.080067 1.760816 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.8864802 19.8985030 19.8295651 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1602330628 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.75D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000342 -0.000788 0.000856 Rot= 1.000000 0.000066 0.000000 -0.000165 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8570922148 A.U. after 6 cycles NFock= 6 Conv=0.37D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000750509 0.002240668 -0.001835898 2 6 -0.000759595 -0.003414001 0.001833180 3 6 -0.000713319 0.003414012 0.001851564 4 1 0.000721751 -0.002240616 -0.001847552 5 1 0.000000597 0.000000022 0.000000592 6 1 0.000001178 0.000000007 -0.000000420 7 1 -0.000000630 -0.000000097 -0.000000081 8 1 -0.000000490 0.000000005 -0.000001385 ------------------------------------------------------------------- Cartesian Forces: Max 0.003414012 RMS 0.001430248 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002365228 RMS 0.000696628 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 167 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.94D-06 DEPred=-2.94D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.07D-02 DXNew= 5.0454D-01 6.2199D-02 Trust test= 1.00D+00 RLast= 2.07D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01323 0.05252 0.05356 0.05433 0.15974 Eigenvalues --- 0.16000 0.16000 0.16000 0.16125 0.16723 Eigenvalues --- 0.28267 0.34626 0.34636 0.34636 0.34636 Eigenvalues --- 0.34648 0.355741000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.32251940D-02 Quartic linear search produced a step of 0.00117. Iteration 1 RMS(Cart)= 0.00001258 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06437 -0.00000 -0.00000 -0.00000 -0.00000 2.06437 R2 2.89619 0.00000 0.00000 0.00000 0.00000 2.89619 R3 2.06558 -0.00000 -0.00000 -0.00000 -0.00000 2.06558 R4 2.06287 -0.00000 -0.00000 -0.00000 -0.00000 2.06287 R5 2.06437 -0.00000 -0.00000 -0.00000 -0.00000 2.06437 R6 2.06559 -0.00000 -0.00000 -0.00000 -0.00000 2.06559 R7 2.06287 -0.00000 -0.00000 -0.00000 -0.00000 2.06287 A1 1.94733 -0.00001 0.00000 -0.00002 -0.00002 1.94731 A2 1.85633 0.00081 0.00000 0.00001 0.00001 1.85634 A3 1.89171 -0.00077 -0.00000 0.00001 0.00000 1.89171 A4 1.93716 0.00042 0.00000 0.00000 0.00000 1.93716 A5 1.95244 -0.00042 -0.00000 -0.00000 -0.00000 1.95244 A6 1.87467 0.00001 -0.00000 0.00001 0.00001 1.87469 A7 1.94734 -0.00001 0.00000 -0.00002 -0.00002 1.94732 A8 1.93716 0.00042 0.00000 0.00000 0.00000 1.93716 A9 1.95244 -0.00042 -0.00000 -0.00000 -0.00000 1.95244 A10 1.85633 0.00081 0.00000 0.00001 0.00001 1.85634 A11 1.89171 -0.00077 -0.00000 0.00001 0.00000 1.89171 A12 1.87467 0.00001 -0.00000 0.00001 0.00001 1.87468 D1 1.44862 -0.00237 0.00000 0.00000 0.00000 1.44862 D2 -2.76752 -0.00108 0.00001 -0.00001 0.00000 -2.76752 D3 -0.67393 -0.00106 0.00001 0.00001 0.00002 -0.67391 D4 -2.76753 -0.00108 0.00001 -0.00001 0.00000 -2.76753 D5 -0.70049 0.00021 0.00001 -0.00001 -0.00000 -0.70049 D6 1.39311 0.00023 0.00001 0.00000 0.00001 1.39313 D7 -0.67392 -0.00106 0.00001 0.00001 0.00002 -0.67391 D8 1.39312 0.00023 0.00001 0.00000 0.00001 1.39313 D9 -2.79647 0.00024 0.00001 0.00002 0.00003 -2.79644 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000035 0.001800 YES RMS Displacement 0.000013 0.001200 YES Predicted change in Energy=-7.301420D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0924 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5326 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0931 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0916 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0924 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0931 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0916 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.5739 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.3598 -DE/DX = 0.0008 ! ! A3 A(1,2,6) 108.387 -DE/DX = -0.0008 ! ! A4 A(3,2,5) 110.9908 -DE/DX = 0.0004 ! ! A5 A(3,2,6) 111.8667 -DE/DX = -0.0004 ! ! A6 A(5,2,6) 107.4108 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.5743 -DE/DX = 0.0 ! ! A8 A(2,3,7) 110.9912 -DE/DX = 0.0004 ! ! A9 A(2,3,8) 111.8665 -DE/DX = -0.0004 ! ! A10 A(4,3,7) 106.3596 -DE/DX = 0.0008 ! ! A11 A(4,3,8) 108.387 -DE/DX = -0.0008 ! ! A12 A(7,3,8) 107.4104 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 82.9998 -DE/DX = -0.0024 ! ! D2 D(1,2,3,7) -158.5674 -DE/DX = -0.0011 ! ! D3 D(1,2,3,8) -38.6131 -DE/DX = -0.0011 ! ! D4 D(5,2,3,4) -158.5677 -DE/DX = -0.0011 ! ! D5 D(5,2,3,7) -40.1349 -DE/DX = 0.0002 ! ! D6 D(5,2,3,8) 79.8194 -DE/DX = 0.0002 ! ! D7 D(6,2,3,4) -38.613 -DE/DX = -0.0011 ! ! D8 D(6,2,3,7) 79.8198 -DE/DX = 0.0002 ! ! D9 D(6,2,3,8) -160.2259 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00076208 RMS(Int)= 0.00126538 Iteration 2 RMS(Cart)= 0.00000133 RMS(Int)= 0.00126538 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126538 Iteration 1 RMS(Cart)= 0.00044841 RMS(Int)= 0.00074422 Iteration 2 RMS(Cart)= 0.00026386 RMS(Int)= 0.00082946 Iteration 3 RMS(Cart)= 0.00015525 RMS(Int)= 0.00094460 Iteration 4 RMS(Cart)= 0.00009134 RMS(Int)= 0.00102752 Iteration 5 RMS(Cart)= 0.00005373 RMS(Int)= 0.00108028 Iteration 6 RMS(Cart)= 0.00003161 RMS(Int)= 0.00111249 Iteration 7 RMS(Cart)= 0.00001860 RMS(Int)= 0.00113180 Iteration 8 RMS(Cart)= 0.00001094 RMS(Int)= 0.00114328 Iteration 9 RMS(Cart)= 0.00000644 RMS(Int)= 0.00115007 Iteration 10 RMS(Cart)= 0.00000379 RMS(Int)= 0.00115408 Iteration 11 RMS(Cart)= 0.00000223 RMS(Int)= 0.00115645 Iteration 12 RMS(Cart)= 0.00000131 RMS(Int)= 0.00115784 Iteration 13 RMS(Cart)= 0.00000077 RMS(Int)= 0.00115866 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.088928 -0.668062 0.232317 2 6 0 0.007249 0.005497 1.086980 3 6 0 1.430325 -0.005494 1.655833 4 1 0 2.089146 0.668062 1.102968 5 1 0 -0.713136 -0.342451 1.831801 6 1 0 -0.300718 1.005886 0.777113 7 1 0 1.438795 0.342450 2.692001 8 1 0 1.867028 -1.005885 1.643638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092420 0.000000 3 C 2.184839 1.532599 0.000000 4 H 2.699493 2.184844 1.092420 0.000000 5 H 1.747572 1.093060 2.176909 3.066776 0.000000 6 H 1.773065 1.091622 2.188960 2.435519 1.760815 7 H 3.066776 2.176914 1.093061 1.747572 2.416576 8 H 2.435510 2.188958 1.091622 1.773064 2.670729 6 7 8 6 H 0.000000 7 H 2.670739 0.000000 8 H 3.081754 1.760811 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.8883077 19.9044726 19.8235751 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1603436763 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.75D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000382 0.000833 -0.000955 Rot= 1.000000 -0.000070 -0.000000 0.000174 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8570388427 A.U. after 6 cycles NFock= 6 Conv=0.29D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000808103 0.002485829 -0.002061690 2 6 -0.000876600 -0.003976372 0.002074818 3 6 -0.000795117 0.003976386 0.002107277 4 1 0.000835659 -0.002485776 -0.002050827 5 1 -0.000083939 0.000130197 0.000089268 6 1 0.000114445 -0.000091820 -0.000117203 7 1 -0.000000510 -0.000130270 0.000122425 8 1 -0.000002042 0.000091828 -0.000164067 ------------------------------------------------------------------- Cartesian Forces: Max 0.003976386 RMS 0.001633887 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002672403 RMS 0.000789886 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 168 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01322 0.05235 0.05356 0.05449 0.15975 Eigenvalues --- 0.16000 0.16000 0.16000 0.16125 0.16723 Eigenvalues --- 0.28267 0.34626 0.34636 0.34636 0.34636 Eigenvalues --- 0.34648 0.355741000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.92561488D-06 EMin= 1.32217658D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00299958 RMS(Int)= 0.00000718 Iteration 2 RMS(Cart)= 0.00000700 RMS(Int)= 0.00000153 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000153 Iteration 1 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06437 0.00001 0.00000 -0.00003 -0.00003 2.06435 R2 2.89619 0.00003 0.00000 0.00029 0.00029 2.89649 R3 2.06558 0.00007 0.00000 -0.00001 -0.00001 2.06557 R4 2.06287 -0.00008 0.00000 -0.00004 -0.00004 2.06283 R5 2.06437 0.00001 0.00000 -0.00003 -0.00003 2.06435 R6 2.06559 0.00007 0.00000 -0.00001 -0.00001 2.06558 R7 2.06287 -0.00008 0.00000 -0.00004 -0.00004 2.06283 A1 1.94734 0.00004 0.00000 0.00009 0.00008 1.94743 A2 1.85335 0.00092 0.00000 0.00267 0.00267 1.85602 A3 1.89455 -0.00089 0.00000 -0.00273 -0.00273 1.89182 A4 1.93559 0.00053 0.00000 0.00156 0.00156 1.93714 A5 1.95400 -0.00056 0.00000 -0.00138 -0.00138 1.95261 A6 1.87467 0.00002 0.00000 -0.00008 -0.00008 1.87459 A7 1.94735 0.00004 0.00000 0.00009 0.00008 1.94744 A8 1.93560 0.00053 0.00000 0.00156 0.00156 1.93715 A9 1.95399 -0.00056 0.00000 -0.00138 -0.00138 1.95261 A10 1.85335 0.00092 0.00000 0.00267 0.00267 1.85602 A11 1.89455 -0.00089 0.00000 -0.00273 -0.00273 1.89181 A12 1.87466 0.00002 0.00000 -0.00008 -0.00008 1.87458 D1 1.45734 -0.00267 0.00000 0.00000 0.00000 1.45735 D2 -2.76355 -0.00115 0.00000 0.00443 0.00443 -2.75912 D3 -0.66999 -0.00114 0.00000 0.00446 0.00446 -0.66553 D4 -2.76356 -0.00115 0.00000 0.00443 0.00443 -2.75913 D5 -0.70127 0.00037 0.00000 0.00885 0.00885 -0.69241 D6 1.39230 0.00038 0.00000 0.00889 0.00889 1.40119 D7 -0.66999 -0.00114 0.00000 0.00446 0.00446 -0.66552 D8 1.39230 0.00038 0.00000 0.00889 0.00889 1.40119 D9 -2.79732 0.00038 0.00000 0.00893 0.00893 -2.78840 Item Value Threshold Converged? Maximum Force 0.000131 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.006572 0.001800 NO RMS Displacement 0.003000 0.001200 NO Predicted change in Energy=-2.950024D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.088729 -0.669330 0.233389 2 6 0 0.006842 0.004648 1.087772 3 6 0 1.430074 -0.004646 1.656686 4 1 0 2.088263 0.669330 1.103607 5 1 0 -0.714990 -0.339267 1.833055 6 1 0 -0.299160 1.004336 0.773795 7 1 0 1.439274 0.339266 2.694188 8 1 0 1.868186 -1.004335 1.640160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092406 0.000000 3 C 2.185027 1.532755 0.000000 4 H 2.699737 2.185032 1.092407 0.000000 5 H 1.749308 1.093054 2.178159 3.067180 0.000000 6 H 1.771293 1.091602 2.188102 2.433268 1.760744 7 H 3.067180 2.178165 1.093056 1.749307 2.417191 8 H 2.433259 2.188100 1.091601 1.771292 2.674383 6 7 8 6 H 0.000000 7 H 2.674393 0.000000 8 H 3.079405 1.760740 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.8939703 19.8951293 19.8253373 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1583984523 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.75D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000345 -0.000788 0.000864 Rot= 1.000000 0.000066 0.000000 -0.000165 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8570417996 A.U. after 6 cycles NFock= 6 Conv=0.37D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000763174 0.002258506 -0.001866846 2 6 -0.000772400 -0.003441324 0.001864091 3 6 -0.000725347 0.003441336 0.001882776 4 1 0.000733905 -0.002258454 -0.001878718 5 1 0.000000609 0.000000019 0.000000618 6 1 0.000001201 0.000000013 -0.000000424 7 1 -0.000000641 -0.000000095 -0.000000079 8 1 -0.000000502 -0.000000000 -0.000001417 ------------------------------------------------------------------- Cartesian Forces: Max 0.003441336 RMS 0.001445757 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002393374 RMS 0.000704894 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 168 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.96D-06 DEPred=-2.95D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.08D-02 DXNew= 5.0454D-01 6.2437D-02 Trust test= 1.00D+00 RLast= 2.08D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01319 0.05250 0.05355 0.05433 0.15974 Eigenvalues --- 0.16000 0.16000 0.16000 0.16125 0.16723 Eigenvalues --- 0.28266 0.34626 0.34636 0.34636 0.34636 Eigenvalues --- 0.34648 0.355751000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.31901448D-02 Quartic linear search produced a step of 0.00120. Iteration 1 RMS(Cart)= 0.00001279 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06435 -0.00000 -0.00000 -0.00000 -0.00000 2.06435 R2 2.89649 0.00000 0.00000 0.00000 0.00000 2.89649 R3 2.06557 -0.00000 -0.00000 -0.00000 -0.00000 2.06557 R4 2.06283 -0.00000 -0.00000 -0.00000 -0.00000 2.06283 R5 2.06435 -0.00000 -0.00000 -0.00000 -0.00000 2.06435 R6 2.06558 -0.00000 -0.00000 -0.00000 -0.00000 2.06558 R7 2.06283 -0.00000 -0.00000 -0.00000 -0.00000 2.06283 A1 1.94743 -0.00001 0.00000 -0.00002 -0.00002 1.94741 A2 1.85602 0.00082 0.00000 0.00001 0.00001 1.85603 A3 1.89182 -0.00078 -0.00000 0.00001 0.00000 1.89182 A4 1.93714 0.00043 0.00000 0.00000 0.00000 1.93715 A5 1.95261 -0.00043 -0.00000 -0.00000 -0.00000 1.95261 A6 1.87459 0.00001 -0.00000 0.00001 0.00001 1.87460 A7 1.94744 -0.00001 0.00000 -0.00002 -0.00002 1.94741 A8 1.93715 0.00043 0.00000 0.00000 0.00000 1.93715 A9 1.95261 -0.00043 -0.00000 -0.00000 -0.00000 1.95261 A10 1.85602 0.00082 0.00000 0.00001 0.00001 1.85603 A11 1.89181 -0.00078 -0.00000 0.00001 0.00000 1.89182 A12 1.87458 0.00001 -0.00000 0.00001 0.00001 1.87459 D1 1.45735 -0.00239 0.00000 0.00000 0.00000 1.45735 D2 -2.75912 -0.00109 0.00001 -0.00001 0.00000 -2.75912 D3 -0.66553 -0.00108 0.00001 0.00001 0.00002 -0.66551 D4 -2.75913 -0.00109 0.00001 -0.00001 0.00000 -2.75913 D5 -0.69241 0.00021 0.00001 -0.00001 -0.00000 -0.69241 D6 1.40119 0.00023 0.00001 0.00000 0.00001 1.40120 D7 -0.66552 -0.00108 0.00001 0.00001 0.00002 -0.66551 D8 1.40119 0.00023 0.00001 0.00000 0.00001 1.40121 D9 -2.78840 0.00024 0.00001 0.00002 0.00003 -2.78837 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000036 0.001800 YES RMS Displacement 0.000013 0.001200 YES Predicted change in Energy=-7.380662D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0924 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5328 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0931 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0916 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0924 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0931 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0916 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.5794 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.3424 -DE/DX = 0.0008 ! ! A3 A(1,2,6) 108.3931 -DE/DX = -0.0008 ! ! A4 A(3,2,5) 110.9902 -DE/DX = 0.0004 ! ! A5 A(3,2,6) 111.8764 -DE/DX = -0.0004 ! ! A6 A(5,2,6) 107.406 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.5798 -DE/DX = 0.0 ! ! A8 A(2,3,7) 110.9905 -DE/DX = 0.0004 ! ! A9 A(2,3,8) 111.8763 -DE/DX = -0.0004 ! ! A10 A(4,3,7) 106.3422 -DE/DX = 0.0008 ! ! A11 A(4,3,8) 108.393 -DE/DX = -0.0008 ! ! A12 A(7,3,8) 107.4056 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 83.4998 -DE/DX = -0.0024 ! ! D2 D(1,2,3,7) -158.0861 -DE/DX = -0.0011 ! ! D3 D(1,2,3,8) -38.1318 -DE/DX = -0.0011 ! ! D4 D(5,2,3,4) -158.0864 -DE/DX = -0.0011 ! ! D5 D(5,2,3,7) -39.6723 -DE/DX = 0.0002 ! ! D6 D(5,2,3,8) 80.282 -DE/DX = 0.0002 ! ! D7 D(6,2,3,4) -38.1317 -DE/DX = -0.0011 ! ! D8 D(6,2,3,7) 80.2824 -DE/DX = 0.0002 ! ! D9 D(6,2,3,8) -159.7633 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00076286 RMS(Int)= 0.00126535 Iteration 2 RMS(Cart)= 0.00000133 RMS(Int)= 0.00126535 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126535 Iteration 1 RMS(Cart)= 0.00044884 RMS(Int)= 0.00074416 Iteration 2 RMS(Cart)= 0.00026410 RMS(Int)= 0.00082940 Iteration 3 RMS(Cart)= 0.00015538 RMS(Int)= 0.00094453 Iteration 4 RMS(Cart)= 0.00009141 RMS(Int)= 0.00102744 Iteration 5 RMS(Cart)= 0.00005378 RMS(Int)= 0.00108019 Iteration 6 RMS(Cart)= 0.00003163 RMS(Int)= 0.00111239 Iteration 7 RMS(Cart)= 0.00001861 RMS(Int)= 0.00113169 Iteration 8 RMS(Cart)= 0.00001095 RMS(Int)= 0.00114317 Iteration 9 RMS(Cart)= 0.00000644 RMS(Int)= 0.00114996 Iteration 10 RMS(Cart)= 0.00000379 RMS(Int)= 0.00115397 Iteration 11 RMS(Cart)= 0.00000223 RMS(Int)= 0.00115633 Iteration 12 RMS(Cart)= 0.00000131 RMS(Int)= 0.00115772 Iteration 13 RMS(Cart)= 0.00000077 RMS(Int)= 0.00115854 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.090221 -0.671259 0.234921 2 6 0 0.007213 0.005542 1.086860 3 6 0 1.430435 -0.005540 1.655770 4 1 0 2.088288 0.671258 1.105746 5 1 0 -0.713675 -0.338508 1.832995 6 1 0 -0.299369 1.005160 0.773228 7 1 0 1.438362 0.338507 2.693238 8 1 0 1.868729 -1.005159 1.639894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092407 0.000000 3 C 2.185037 1.532757 0.000000 4 H 2.703071 2.185042 1.092407 0.000000 5 H 1.747358 1.093054 2.177035 3.065863 0.000000 6 H 1.773104 1.091601 2.189205 2.433715 1.760739 7 H 3.065863 2.177040 1.093055 1.747357 2.414463 8 H 2.433706 2.189203 1.091601 1.773103 2.674046 6 7 8 6 H 0.000000 7 H 2.674056 0.000000 8 H 3.081095 1.760735 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.8958121 19.9011037 19.8193467 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1585113213 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.75D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000384 0.000830 -0.000960 Rot= 1.000000 -0.000069 -0.000000 0.000173 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8569878361 A.U. after 6 cycles NFock= 6 Conv=0.29D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000821179 0.002502485 -0.002093609 2 6 -0.000890149 -0.004001506 0.002107040 3 6 -0.000807508 0.004001521 0.002139950 4 1 0.000848184 -0.002502433 -0.002082978 5 1 -0.000083720 0.000130855 0.000088750 6 1 0.000114192 -0.000092409 -0.000117165 7 1 -0.000000296 -0.000130929 0.000121890 8 1 -0.000001883 0.000092417 -0.000163879 ------------------------------------------------------------------- Cartesian Forces: Max 0.004001521 RMS 0.001649024 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002700441 RMS 0.000798088 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 169 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01319 0.05233 0.05355 0.05449 0.15974 Eigenvalues --- 0.16000 0.16000 0.16000 0.16126 0.16723 Eigenvalues --- 0.28266 0.34626 0.34636 0.34636 0.34636 Eigenvalues --- 0.34648 0.355751000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.95402790D-06 EMin= 1.31867434D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00301220 RMS(Int)= 0.00000724 Iteration 2 RMS(Cart)= 0.00000705 RMS(Int)= 0.00000154 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000154 Iteration 1 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06435 0.00001 0.00000 -0.00003 -0.00003 2.06432 R2 2.89649 0.00003 0.00000 0.00030 0.00030 2.89679 R3 2.06557 0.00007 0.00000 -0.00001 -0.00001 2.06556 R4 2.06283 -0.00008 0.00000 -0.00004 -0.00004 2.06279 R5 2.06435 0.00001 0.00000 -0.00003 -0.00003 2.06432 R6 2.06558 0.00007 0.00000 -0.00001 -0.00001 2.06556 R7 2.06283 -0.00008 0.00000 -0.00004 -0.00004 2.06279 A1 1.94744 0.00004 0.00000 0.00009 0.00008 1.94752 A2 1.85305 0.00093 0.00000 0.00268 0.00268 1.85573 A3 1.89465 -0.00090 0.00000 -0.00274 -0.00274 1.89191 A4 1.93558 0.00053 0.00000 0.00156 0.00156 1.93714 A5 1.95417 -0.00056 0.00000 -0.00138 -0.00139 1.95278 A6 1.87458 0.00002 0.00000 -0.00008 -0.00008 1.87450 A7 1.94745 0.00004 0.00000 0.00009 0.00008 1.94753 A8 1.93558 0.00053 0.00000 0.00156 0.00156 1.93715 A9 1.95416 -0.00056 0.00000 -0.00138 -0.00139 1.95278 A10 1.85305 0.00093 0.00000 0.00268 0.00268 1.85573 A11 1.89465 -0.00090 0.00000 -0.00274 -0.00274 1.89191 A12 1.87457 0.00002 0.00000 -0.00008 -0.00008 1.87450 D1 1.46607 -0.00270 0.00000 0.00000 0.00000 1.46607 D2 -2.75515 -0.00116 0.00000 0.00444 0.00444 -2.75071 D3 -0.66159 -0.00116 0.00000 0.00448 0.00448 -0.65711 D4 -2.75516 -0.00116 0.00000 0.00444 0.00444 -2.75071 D5 -0.69319 0.00037 0.00000 0.00889 0.00889 -0.68431 D6 1.40037 0.00038 0.00000 0.00892 0.00892 1.40929 D7 -0.66159 -0.00116 0.00000 0.00448 0.00448 -0.65711 D8 1.40038 0.00038 0.00000 0.00892 0.00892 1.40930 D9 -2.78925 0.00039 0.00000 0.00896 0.00896 -2.78029 Item Value Threshold Converged? Maximum Force 0.000131 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.006589 0.001800 NO RMS Displacement 0.003013 0.001200 NO Predicted change in Energy=-2.964096D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.090023 -0.672526 0.236001 2 6 0 0.006802 0.004694 1.087658 3 6 0 1.430181 -0.004692 1.656632 4 1 0 2.087400 0.672526 1.106391 5 1 0 -0.715538 -0.335303 1.834238 6 1 0 -0.297806 1.003591 0.769902 7 1 0 1.438855 0.335302 2.695422 8 1 0 1.869889 -1.003590 1.636407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092394 0.000000 3 C 2.185227 1.532915 0.000000 4 H 2.703315 2.185231 1.092394 0.000000 5 H 1.749100 1.093048 2.178292 3.066258 0.000000 6 H 1.771325 1.091581 2.188347 2.431467 1.760666 7 H 3.066258 2.178298 1.093049 1.749099 2.415110 8 H 2.431459 2.188345 1.091581 1.771324 2.677718 6 7 8 6 H 0.000000 7 H 2.677728 0.000000 8 H 3.078718 1.760663 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.9015555 19.8916790 19.8210804 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1565377686 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.74D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000348 -0.000787 0.000871 Rot= 1.000000 0.000066 0.000000 -0.000164 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8569908072 A.U. after 6 cycles NFock= 6 Conv=0.37D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000775435 0.002274717 -0.001896828 2 6 -0.000784790 -0.003466165 0.001894038 3 6 -0.000737011 0.003466177 0.001913004 4 1 0.000745688 -0.002274665 -0.001908904 5 1 0.000000620 0.000000016 0.000000643 6 1 0.000001223 0.000000018 -0.000000428 7 1 -0.000000653 -0.000000093 -0.000000077 8 1 -0.000000513 -0.000000006 -0.000001448 ------------------------------------------------------------------- Cartesian Forces: Max 0.003466177 RMS 0.001460342 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002420056 RMS 0.000712728 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 169 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.97D-06 DEPred=-2.96D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.09D-02 DXNew= 5.0454D-01 6.2678D-02 Trust test= 1.00D+00 RLast= 2.09D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01315 0.05248 0.05354 0.05433 0.15974 Eigenvalues --- 0.16000 0.16000 0.16000 0.16125 0.16722 Eigenvalues --- 0.28266 0.34626 0.34636 0.34636 0.34636 Eigenvalues --- 0.34648 0.355751000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.31547326D-02 Quartic linear search produced a step of 0.00123. Iteration 1 RMS(Cart)= 0.00001300 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06432 -0.00000 -0.00000 -0.00000 -0.00000 2.06432 R2 2.89679 0.00000 0.00000 0.00000 0.00000 2.89679 R3 2.06556 -0.00000 -0.00000 -0.00000 -0.00000 2.06556 R4 2.06279 -0.00000 -0.00000 -0.00000 -0.00000 2.06279 R5 2.06432 -0.00000 -0.00000 -0.00000 -0.00000 2.06432 R6 2.06556 -0.00000 -0.00000 -0.00000 -0.00000 2.06556 R7 2.06279 -0.00000 -0.00000 -0.00000 -0.00000 2.06279 A1 1.94752 -0.00001 0.00000 -0.00002 -0.00002 1.94750 A2 1.85573 0.00083 0.00000 0.00001 0.00001 1.85574 A3 1.89191 -0.00079 -0.00000 0.00001 0.00000 1.89191 A4 1.93714 0.00043 0.00000 0.00000 0.00000 1.93714 A5 1.95278 -0.00043 -0.00000 -0.00000 -0.00000 1.95278 A6 1.87450 0.00001 -0.00000 0.00001 0.00001 1.87451 A7 1.94753 -0.00001 0.00000 -0.00002 -0.00002 1.94751 A8 1.93715 0.00043 0.00000 0.00000 0.00000 1.93715 A9 1.95278 -0.00043 -0.00000 -0.00000 -0.00000 1.95278 A10 1.85573 0.00083 0.00000 0.00001 0.00001 1.85574 A11 1.89191 -0.00079 -0.00000 0.00001 0.00000 1.89191 A12 1.87450 0.00001 -0.00000 0.00001 0.00001 1.87451 D1 1.46607 -0.00242 0.00000 0.00000 0.00000 1.46607 D2 -2.75071 -0.00110 0.00001 -0.00001 0.00000 -2.75071 D3 -0.65711 -0.00109 0.00001 0.00001 0.00002 -0.65709 D4 -2.75071 -0.00110 0.00001 -0.00001 0.00000 -2.75071 D5 -0.68431 0.00022 0.00001 -0.00001 -0.00000 -0.68431 D6 1.40929 0.00023 0.00001 0.00000 0.00002 1.40931 D7 -0.65711 -0.00109 0.00001 0.00001 0.00002 -0.65709 D8 1.40930 0.00023 0.00001 0.00000 0.00002 1.40931 D9 -2.78029 0.00024 0.00001 0.00002 0.00003 -2.78026 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000036 0.001800 YES RMS Displacement 0.000013 0.001200 YES Predicted change in Energy=-7.455103D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0924 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5329 -DE/DX = 0.0 ! ! R3 R(2,5) 1.093 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0916 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0924 -DE/DX = 0.0 ! ! R6 R(3,7) 1.093 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0916 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.5849 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.3255 -DE/DX = 0.0008 ! ! A3 A(1,2,6) 108.3984 -DE/DX = -0.0008 ! ! A4 A(3,2,5) 110.9899 -DE/DX = 0.0004 ! ! A5 A(3,2,6) 111.8861 -DE/DX = -0.0004 ! ! A6 A(5,2,6) 107.4011 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.5853 -DE/DX = 0.0 ! ! A8 A(2,3,7) 110.9903 -DE/DX = 0.0004 ! ! A9 A(2,3,8) 111.8859 -DE/DX = -0.0004 ! ! A10 A(4,3,7) 106.3253 -DE/DX = 0.0008 ! ! A11 A(4,3,8) 108.3984 -DE/DX = -0.0008 ! ! A12 A(7,3,8) 107.4007 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 83.9998 -DE/DX = -0.0024 ! ! D2 D(1,2,3,7) -157.6039 -DE/DX = -0.0011 ! ! D3 D(1,2,3,8) -37.6495 -DE/DX = -0.0011 ! ! D4 D(5,2,3,4) -157.6041 -DE/DX = -0.0011 ! ! D5 D(5,2,3,7) -39.2078 -DE/DX = 0.0002 ! ! D6 D(5,2,3,8) 80.7466 -DE/DX = 0.0002 ! ! D7 D(6,2,3,4) -37.6494 -DE/DX = -0.0011 ! ! D8 D(6,2,3,7) 80.7469 -DE/DX = 0.0002 ! ! D9 D(6,2,3,8) -159.2987 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00076363 RMS(Int)= 0.00126532 Iteration 2 RMS(Cart)= 0.00000133 RMS(Int)= 0.00126532 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126532 Iteration 1 RMS(Cart)= 0.00044928 RMS(Int)= 0.00074411 Iteration 2 RMS(Cart)= 0.00026435 RMS(Int)= 0.00082934 Iteration 3 RMS(Cart)= 0.00015552 RMS(Int)= 0.00094445 Iteration 4 RMS(Cart)= 0.00009149 RMS(Int)= 0.00102735 Iteration 5 RMS(Cart)= 0.00005382 RMS(Int)= 0.00108009 Iteration 6 RMS(Cart)= 0.00003166 RMS(Int)= 0.00111228 Iteration 7 RMS(Cart)= 0.00001862 RMS(Int)= 0.00113158 Iteration 8 RMS(Cart)= 0.00001095 RMS(Int)= 0.00114305 Iteration 9 RMS(Cart)= 0.00000644 RMS(Int)= 0.00114984 Iteration 10 RMS(Cart)= 0.00000379 RMS(Int)= 0.00115385 Iteration 11 RMS(Cart)= 0.00000223 RMS(Int)= 0.00115621 Iteration 12 RMS(Cart)= 0.00000131 RMS(Int)= 0.00115760 Iteration 13 RMS(Cart)= 0.00000077 RMS(Int)= 0.00115842 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.091519 -0.674447 0.237541 2 6 0 0.007174 0.005585 1.086742 3 6 0 1.430544 -0.005582 1.655711 4 1 0 2.087422 0.674447 1.108539 5 1 0 -0.714216 -0.334547 1.834178 6 1 0 -0.298020 1.004412 0.769331 7 1 0 1.437939 0.334545 2.694468 8 1 0 1.870438 -1.004411 1.636140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092394 0.000000 3 C 2.185237 1.532916 0.000000 4 H 2.706647 2.185242 1.092394 0.000000 5 H 1.747150 1.093048 2.177168 3.064929 0.000000 6 H 1.773135 1.091581 2.189449 2.431927 1.760661 7 H 3.064930 2.177173 1.093049 1.747149 2.412374 8 H 2.431919 2.189447 1.091581 1.773135 2.677381 6 7 8 6 H 0.000000 7 H 2.677391 0.000000 8 H 3.080411 1.760658 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.9034103 19.8976577 19.8150898 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1566528404 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.74D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000386 0.000826 -0.000964 Rot= 1.000000 -0.000069 -0.000000 0.000173 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8569362832 A.U. after 6 cycles NFock= 6 Conv=0.30D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000833852 0.002517509 -0.002124547 2 6 -0.000903271 -0.004024135 0.002138302 3 6 -0.000819548 0.004024151 0.002171634 4 1 0.000860327 -0.002517458 -0.002114141 5 1 -0.000083496 0.000131513 0.000088224 6 1 0.000113939 -0.000093001 -0.000117129 7 1 -0.000000081 -0.000131588 0.000121348 8 1 -0.000001722 0.000093009 -0.000163691 ------------------------------------------------------------------- Cartesian Forces: Max 0.004024151 RMS 0.001663235 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002727011 RMS 0.000805859 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 170 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01315 0.05231 0.05354 0.05449 0.15974 Eigenvalues --- 0.16000 0.16000 0.16000 0.16126 0.16722 Eigenvalues --- 0.28266 0.34626 0.34636 0.34636 0.34636 Eigenvalues --- 0.34648 0.355751000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.98293228D-06 EMin= 1.31513591D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00302500 RMS(Int)= 0.00000730 Iteration 2 RMS(Cart)= 0.00000711 RMS(Int)= 0.00000155 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000155 Iteration 1 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06433 0.00001 0.00000 -0.00003 -0.00003 2.06430 R2 2.89679 0.00003 0.00000 0.00030 0.00030 2.89709 R3 2.06556 0.00007 0.00000 -0.00001 -0.00001 2.06555 R4 2.06279 -0.00008 0.00000 -0.00004 -0.00004 2.06275 R5 2.06433 0.00001 0.00000 -0.00003 -0.00003 2.06430 R6 2.06556 0.00007 0.00000 -0.00001 -0.00001 2.06555 R7 2.06279 -0.00008 0.00000 -0.00004 -0.00004 2.06275 A1 1.94754 0.00004 0.00000 0.00009 0.00008 1.94762 A2 1.85276 0.00094 0.00000 0.00270 0.00269 1.85545 A3 1.89475 -0.00091 0.00000 -0.00275 -0.00276 1.89199 A4 1.93557 0.00054 0.00000 0.00157 0.00157 1.93714 A5 1.95433 -0.00057 0.00000 -0.00139 -0.00139 1.95295 A6 1.87449 0.00002 0.00000 -0.00008 -0.00008 1.87442 A7 1.94754 0.00004 0.00000 0.00009 0.00008 1.94763 A8 1.93558 0.00054 0.00000 0.00157 0.00157 1.93715 A9 1.95433 -0.00057 0.00000 -0.00139 -0.00139 1.95294 A10 1.85275 0.00094 0.00000 0.00270 0.00269 1.85544 A11 1.89474 -0.00091 0.00000 -0.00275 -0.00276 1.89199 A12 1.87449 0.00002 0.00000 -0.00008 -0.00008 1.87441 D1 1.47480 -0.00273 0.00000 0.00000 0.00000 1.47480 D2 -2.74673 -0.00118 0.00000 0.00446 0.00446 -2.74227 D3 -0.65317 -0.00117 0.00000 0.00450 0.00450 -0.64867 D4 -2.74674 -0.00118 0.00000 0.00446 0.00446 -2.74228 D5 -0.68508 0.00037 0.00000 0.00892 0.00892 -0.67616 D6 1.40848 0.00038 0.00000 0.00896 0.00896 1.41744 D7 -0.65317 -0.00117 0.00000 0.00450 0.00450 -0.64867 D8 1.40848 0.00038 0.00000 0.00896 0.00896 1.41744 D9 -2.78114 0.00039 0.00000 0.00900 0.00900 -2.77214 Item Value Threshold Converged? Maximum Force 0.000131 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.006606 0.001800 NO RMS Displacement 0.003026 0.001200 NO Predicted change in Energy=-2.978422D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.091321 -0.675714 0.238630 2 6 0 0.006760 0.004737 1.087548 3 6 0 1.430288 -0.004735 1.656581 4 1 0 2.086528 0.675713 1.109191 5 1 0 -0.716087 -0.331320 1.835410 6 1 0 -0.296450 1.002822 0.765999 7 1 0 1.438445 0.331319 2.696649 8 1 0 1.871598 -1.002821 1.632645 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092380 0.000000 3 C 2.185428 1.533076 0.000000 4 H 2.706891 2.185432 1.092380 0.000000 5 H 1.748898 1.093041 2.178432 3.065315 0.000000 6 H 1.771350 1.091561 2.188592 2.429684 1.760588 7 H 3.065316 2.178437 1.093042 1.748897 2.413055 8 H 2.429676 2.188590 1.091560 1.771349 2.681071 6 7 8 6 H 0.000000 7 H 2.681081 0.000000 8 H 3.078005 1.760584 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.9092314 19.8881538 19.8167970 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1546519559 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.74D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000351 -0.000787 0.000879 Rot= 1.000000 0.000066 0.000000 -0.000164 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8569392688 A.U. after 6 cycles NFock= 6 Conv=0.38D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000787274 0.002289290 -0.001925805 2 6 -0.000796747 -0.003488511 0.001922983 3 6 -0.000748298 0.003488523 0.001942209 4 1 0.000757084 -0.002289238 -0.001938071 5 1 0.000000632 0.000000014 0.000000668 6 1 0.000001245 0.000000023 -0.000000432 7 1 -0.000000664 -0.000000091 -0.000000074 8 1 -0.000000524 -0.000000011 -0.000001478 ------------------------------------------------------------------- Cartesian Forces: Max 0.003488523 RMS 0.001473991 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002445247 RMS 0.000720123 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 170 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.99D-06 DEPred=-2.98D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.10D-02 DXNew= 5.0454D-01 6.2924D-02 Trust test= 1.00D+00 RLast= 2.10D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01312 0.05246 0.05353 0.05433 0.15974 Eigenvalues --- 0.16000 0.16000 0.16000 0.16125 0.16722 Eigenvalues --- 0.28265 0.34626 0.34636 0.34636 0.34636 Eigenvalues --- 0.34648 0.355751000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.31189777D-02 Quartic linear search produced a step of 0.00126. Iteration 1 RMS(Cart)= 0.00001320 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06430 -0.00000 -0.00000 -0.00000 -0.00000 2.06430 R2 2.89709 0.00000 0.00000 0.00000 0.00000 2.89710 R3 2.06555 -0.00000 -0.00000 -0.00000 -0.00000 2.06555 R4 2.06275 -0.00000 -0.00000 -0.00000 -0.00000 2.06275 R5 2.06430 -0.00000 -0.00000 -0.00000 -0.00000 2.06430 R6 2.06555 -0.00000 -0.00000 -0.00000 -0.00000 2.06555 R7 2.06275 -0.00000 -0.00000 -0.00000 -0.00000 2.06275 A1 1.94762 -0.00001 0.00000 -0.00002 -0.00002 1.94760 A2 1.85545 0.00084 0.00000 0.00001 0.00001 1.85546 A3 1.89199 -0.00079 -0.00000 0.00001 0.00000 1.89199 A4 1.93714 0.00044 0.00000 0.00000 0.00000 1.93714 A5 1.95295 -0.00044 -0.00000 -0.00000 -0.00000 1.95294 A6 1.87442 0.00001 -0.00000 0.00001 0.00001 1.87443 A7 1.94763 -0.00001 0.00000 -0.00002 -0.00002 1.94760 A8 1.93715 0.00044 0.00000 0.00000 0.00000 1.93715 A9 1.95294 -0.00044 -0.00000 -0.00000 -0.00000 1.95294 A10 1.85544 0.00084 0.00000 0.00001 0.00001 1.85545 A11 1.89199 -0.00079 -0.00000 0.00001 0.00000 1.89199 A12 1.87441 0.00001 -0.00000 0.00001 0.00001 1.87442 D1 1.47480 -0.00245 0.00000 0.00000 0.00000 1.47480 D2 -2.74227 -0.00111 0.00001 -0.00001 0.00000 -2.74227 D3 -0.64867 -0.00110 0.00001 0.00001 0.00002 -0.64866 D4 -2.74228 -0.00111 0.00001 -0.00001 0.00000 -2.74228 D5 -0.67616 0.00022 0.00001 -0.00001 -0.00000 -0.67616 D6 1.41744 0.00023 0.00001 0.00000 0.00002 1.41745 D7 -0.64867 -0.00110 0.00001 0.00001 0.00002 -0.64865 D8 1.41744 0.00023 0.00001 0.00000 0.00002 1.41746 D9 -2.77214 0.00025 0.00001 0.00002 0.00003 -2.77211 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000037 0.001800 YES RMS Displacement 0.000013 0.001200 YES Predicted change in Energy=-7.524683D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0924 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5331 -DE/DX = 0.0 ! ! R3 R(2,5) 1.093 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0916 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0924 -DE/DX = 0.0 ! ! R6 R(3,7) 1.093 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0916 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.5904 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.3093 -DE/DX = 0.0008 ! ! A3 A(1,2,6) 108.4031 -DE/DX = -0.0008 ! ! A4 A(3,2,5) 110.9901 -DE/DX = 0.0004 ! ! A5 A(3,2,6) 111.8955 -DE/DX = -0.0004 ! ! A6 A(5,2,6) 107.3961 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.5908 -DE/DX = 0.0 ! ! A8 A(2,3,7) 110.9904 -DE/DX = 0.0004 ! ! A9 A(2,3,8) 111.8954 -DE/DX = -0.0004 ! ! A10 A(4,3,7) 106.3091 -DE/DX = 0.0008 ! ! A11 A(4,3,8) 108.403 -DE/DX = -0.0008 ! ! A12 A(7,3,8) 107.3957 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 84.4998 -DE/DX = -0.0024 ! ! D2 D(1,2,3,7) -157.1206 -DE/DX = -0.0011 ! ! D3 D(1,2,3,8) -37.1661 -DE/DX = -0.0011 ! ! D4 D(5,2,3,4) -157.1209 -DE/DX = -0.0011 ! ! D5 D(5,2,3,7) -38.7413 -DE/DX = 0.0002 ! ! D6 D(5,2,3,8) 81.2132 -DE/DX = 0.0002 ! ! D7 D(6,2,3,4) -37.166 -DE/DX = -0.0011 ! ! D8 D(6,2,3,7) 81.2135 -DE/DX = 0.0002 ! ! D9 D(6,2,3,8) -158.832 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00076440 RMS(Int)= 0.00126529 Iteration 2 RMS(Cart)= 0.00000133 RMS(Int)= 0.00126529 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126529 Iteration 1 RMS(Cart)= 0.00044971 RMS(Int)= 0.00074406 Iteration 2 RMS(Cart)= 0.00026459 RMS(Int)= 0.00082929 Iteration 3 RMS(Cart)= 0.00015565 RMS(Int)= 0.00094438 Iteration 4 RMS(Cart)= 0.00009156 RMS(Int)= 0.00102727 Iteration 5 RMS(Cart)= 0.00005386 RMS(Int)= 0.00108000 Iteration 6 RMS(Cart)= 0.00003168 RMS(Int)= 0.00111218 Iteration 7 RMS(Cart)= 0.00001863 RMS(Int)= 0.00113147 Iteration 8 RMS(Cart)= 0.00001096 RMS(Int)= 0.00114294 Iteration 9 RMS(Cart)= 0.00000645 RMS(Int)= 0.00114972 Iteration 10 RMS(Cart)= 0.00000379 RMS(Int)= 0.00115373 Iteration 11 RMS(Cart)= 0.00000223 RMS(Int)= 0.00115609 Iteration 12 RMS(Cart)= 0.00000131 RMS(Int)= 0.00115748 Iteration 13 RMS(Cart)= 0.00000077 RMS(Int)= 0.00115829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.092822 -0.677627 0.240179 2 6 0 0.007133 0.005624 1.086627 3 6 0 1.430652 -0.005622 1.655656 4 1 0 2.086547 0.677626 1.111348 5 1 0 -0.714758 -0.330567 1.835350 6 1 0 -0.296668 1.003640 0.765423 7 1 0 1.437524 0.330566 2.695690 8 1 0 1.872152 -1.003640 1.632378 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092381 0.000000 3 C 2.185438 1.533078 0.000000 4 H 2.710220 2.185443 1.092381 0.000000 5 H 1.746947 1.093041 2.177307 3.063975 0.000000 6 H 1.773159 1.091560 2.189694 2.430157 1.760583 7 H 3.063976 2.177313 1.093042 1.746946 2.410312 8 H 2.430149 2.189692 1.091560 1.773159 2.680733 6 7 8 6 H 0.000000 7 H 2.680743 0.000000 8 H 3.079702 1.760579 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.9110982 19.8941363 19.8108069 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1547691642 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.74D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000387 0.000823 -0.000969 Rot= 1.000000 -0.000069 -0.000000 0.000172 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8568842162 A.U. after 6 cycles NFock= 6 Conv=0.30D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000846104 0.002530893 -0.002154469 2 6 -0.000915949 -0.004044244 0.002168565 3 6 -0.000831221 0.004044261 0.002202288 4 1 0.000872074 -0.002530842 -0.002144277 5 1 -0.000083268 0.000132171 0.000087692 6 1 0.000113686 -0.000093596 -0.000117095 7 1 0.000000135 -0.000132246 0.000120798 8 1 -0.000001560 0.000093604 -0.000163502 ------------------------------------------------------------------- Cartesian Forces: Max 0.004044261 RMS 0.001676508 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002752089 RMS 0.000813192 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 171 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01312 0.05229 0.05353 0.05449 0.15974 Eigenvalues --- 0.16000 0.16000 0.16000 0.16126 0.16722 Eigenvalues --- 0.28265 0.34626 0.34636 0.34636 0.34636 Eigenvalues --- 0.34648 0.355751000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.01231802D-06 EMin= 1.31156335D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00303800 RMS(Int)= 0.00000737 Iteration 2 RMS(Cart)= 0.00000717 RMS(Int)= 0.00000156 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000156 Iteration 1 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06430 0.00001 0.00000 -0.00003 -0.00003 2.06427 R2 2.89710 0.00003 0.00000 0.00031 0.00031 2.89740 R3 2.06555 0.00007 0.00000 -0.00001 -0.00001 2.06553 R4 2.06275 -0.00008 0.00000 -0.00004 -0.00004 2.06271 R5 2.06430 0.00001 0.00000 -0.00003 -0.00003 2.06427 R6 2.06555 0.00007 0.00000 -0.00001 -0.00001 2.06554 R7 2.06275 -0.00008 0.00000 -0.00004 -0.00004 2.06271 A1 1.94763 0.00004 0.00000 0.00008 0.00008 1.94771 A2 1.85247 0.00094 0.00000 0.00271 0.00270 1.85517 A3 1.89483 -0.00092 0.00000 -0.00276 -0.00277 1.89206 A4 1.93558 0.00054 0.00000 0.00158 0.00158 1.93715 A5 1.95450 -0.00057 0.00000 -0.00139 -0.00139 1.95311 A6 1.87441 0.00002 0.00000 -0.00008 -0.00008 1.87433 A7 1.94764 0.00004 0.00000 0.00008 0.00008 1.94772 A8 1.93558 0.00054 0.00000 0.00158 0.00158 1.93716 A9 1.95450 -0.00057 0.00000 -0.00139 -0.00139 1.95311 A10 1.85247 0.00094 0.00000 0.00271 0.00270 1.85517 A11 1.89482 -0.00092 0.00000 -0.00276 -0.00277 1.89206 A12 1.87440 0.00002 0.00000 -0.00008 -0.00008 1.87432 D1 1.48352 -0.00275 0.00000 0.00000 0.00000 1.48353 D2 -2.73830 -0.00119 0.00000 0.00448 0.00448 -2.73382 D3 -0.64474 -0.00118 0.00000 0.00452 0.00452 -0.64022 D4 -2.73830 -0.00119 0.00000 0.00448 0.00448 -2.73383 D5 -0.67694 0.00038 0.00000 0.00895 0.00895 -0.66799 D6 1.41662 0.00038 0.00000 0.00899 0.00899 1.42562 D7 -0.64473 -0.00118 0.00000 0.00452 0.00452 -0.64021 D8 1.41663 0.00038 0.00000 0.00899 0.00899 1.42562 D9 -2.77299 0.00039 0.00000 0.00904 0.00904 -2.76396 Item Value Threshold Converged? Maximum Force 0.000131 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.006624 0.001800 NO RMS Displacement 0.003039 0.001200 NO Predicted change in Energy=-2.992997D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.092624 -0.678893 0.241276 2 6 0 0.006715 0.004777 1.087440 3 6 0 1.430395 -0.004774 1.656534 4 1 0 2.085647 0.678892 1.112006 5 1 0 -0.716638 -0.327318 1.836570 6 1 0 -0.295093 1.002031 0.762083 7 1 0 1.438045 0.327317 2.697870 8 1 0 1.873313 -1.002030 1.628872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092367 0.000000 3 C 2.185630 1.533240 0.000000 4 H 2.710464 2.185634 1.092367 0.000000 5 H 1.748703 1.093033 2.178577 3.064352 0.000000 6 H 1.771366 1.091541 2.188837 2.427918 1.760509 7 H 3.064353 2.178583 1.093034 1.748702 2.411025 8 H 2.427911 2.188835 1.091540 1.771366 2.684440 6 7 8 6 H 0.000000 7 H 2.684450 0.000000 8 H 3.077266 1.760505 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.9169935 19.8845552 19.8124897 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1527419835 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.74D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000355 -0.000787 0.000888 Rot= 1.000000 0.000066 0.000000 -0.000164 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8568872165 A.U. after 6 cycles NFock= 6 Conv=0.38D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000798676 0.002302218 -0.001953739 2 6 -0.000808257 -0.003508348 0.001950888 3 6 -0.000759193 0.003508359 0.001970351 4 1 0.000768077 -0.002302166 -0.001966180 5 1 0.000000642 0.000000011 0.000000692 6 1 0.000001266 0.000000028 -0.000000436 7 1 -0.000000677 -0.000000089 -0.000000070 8 1 -0.000000535 -0.000000015 -0.000001506 ------------------------------------------------------------------- Cartesian Forces: Max 0.003508359 RMS 0.001486690 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002468921 RMS 0.000727070 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 171 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.00D-06 DEPred=-2.99D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.11D-02 DXNew= 5.0454D-01 6.3174D-02 Trust test= 1.00D+00 RLast= 2.11D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01308 0.05244 0.05352 0.05433 0.15973 Eigenvalues --- 0.16000 0.16000 0.16000 0.16125 0.16721 Eigenvalues --- 0.28265 0.34626 0.34636 0.34636 0.34636 Eigenvalues --- 0.34648 0.355761000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.30829027D-02 Quartic linear search produced a step of 0.00129. Iteration 1 RMS(Cart)= 0.00001339 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06427 -0.00000 -0.00000 -0.00000 -0.00000 2.06427 R2 2.89740 0.00000 0.00000 0.00000 0.00000 2.89741 R3 2.06553 -0.00000 -0.00000 -0.00000 -0.00000 2.06553 R4 2.06271 -0.00000 -0.00000 -0.00000 -0.00000 2.06271 R5 2.06427 -0.00000 -0.00000 -0.00000 -0.00000 2.06427 R6 2.06554 -0.00000 -0.00000 -0.00000 -0.00000 2.06554 R7 2.06271 -0.00000 -0.00000 -0.00000 -0.00000 2.06271 A1 1.94771 -0.00001 0.00000 -0.00002 -0.00002 1.94769 A2 1.85517 0.00084 0.00000 0.00001 0.00001 1.85518 A3 1.89206 -0.00080 -0.00000 0.00001 0.00000 1.89206 A4 1.93715 0.00044 0.00000 0.00000 0.00000 1.93715 A5 1.95311 -0.00044 -0.00000 -0.00000 -0.00000 1.95310 A6 1.87433 0.00001 -0.00000 0.00001 0.00001 1.87434 A7 1.94772 -0.00001 0.00000 -0.00002 -0.00002 1.94770 A8 1.93716 0.00044 0.00000 0.00000 0.00000 1.93716 A9 1.95311 -0.00044 -0.00000 -0.00000 -0.00000 1.95310 A10 1.85517 0.00084 0.00000 0.00001 0.00001 1.85518 A11 1.89206 -0.00080 -0.00000 0.00001 0.00000 1.89206 A12 1.87432 0.00001 -0.00000 0.00001 0.00001 1.87433 D1 1.48353 -0.00247 0.00000 0.00000 0.00000 1.48353 D2 -2.73382 -0.00112 0.00001 -0.00001 0.00000 -2.73382 D3 -0.64022 -0.00111 0.00001 0.00001 0.00002 -0.64020 D4 -2.73383 -0.00112 0.00001 -0.00001 0.00000 -2.73383 D5 -0.66799 0.00022 0.00001 -0.00001 -0.00000 -0.66799 D6 1.42562 0.00024 0.00001 0.00000 0.00002 1.42563 D7 -0.64021 -0.00111 0.00001 0.00001 0.00002 -0.64020 D8 1.42562 0.00024 0.00001 0.00000 0.00002 1.42564 D9 -2.76396 0.00025 0.00001 0.00002 0.00003 -2.76393 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000037 0.001800 YES RMS Displacement 0.000013 0.001200 YES Predicted change in Energy=-7.589333D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0924 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5332 -DE/DX = 0.0 ! ! R3 R(2,5) 1.093 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0915 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0924 -DE/DX = 0.0 ! ! R6 R(3,7) 1.093 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0915 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.5958 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.2936 -DE/DX = 0.0008 ! ! A3 A(1,2,6) 108.407 -DE/DX = -0.0008 ! ! A4 A(3,2,5) 110.9906 -DE/DX = 0.0004 ! ! A5 A(3,2,6) 111.9048 -DE/DX = -0.0004 ! ! A6 A(5,2,6) 107.391 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.5961 -DE/DX = 0.0 ! ! A8 A(2,3,7) 110.991 -DE/DX = 0.0004 ! ! A9 A(2,3,8) 111.9047 -DE/DX = -0.0004 ! ! A10 A(4,3,7) 106.2935 -DE/DX = 0.0008 ! ! A11 A(4,3,8) 108.407 -DE/DX = -0.0008 ! ! A12 A(7,3,8) 107.3906 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 84.9998 -DE/DX = -0.0025 ! ! D2 D(1,2,3,7) -156.6364 -DE/DX = -0.0011 ! ! D3 D(1,2,3,8) -36.6817 -DE/DX = -0.0011 ! ! D4 D(5,2,3,4) -156.6367 -DE/DX = -0.0011 ! ! D5 D(5,2,3,7) -38.2729 -DE/DX = 0.0002 ! ! D6 D(5,2,3,8) 81.6818 -DE/DX = 0.0002 ! ! D7 D(6,2,3,4) -36.6816 -DE/DX = -0.0011 ! ! D8 D(6,2,3,7) 81.6821 -DE/DX = 0.0002 ! ! D9 D(6,2,3,8) -158.3631 -DE/DX = 0.0003 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00076517 RMS(Int)= 0.00126526 Iteration 2 RMS(Cart)= 0.00000132 RMS(Int)= 0.00126526 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126526 Iteration 1 RMS(Cart)= 0.00045014 RMS(Int)= 0.00074400 Iteration 2 RMS(Cart)= 0.00026483 RMS(Int)= 0.00082923 Iteration 3 RMS(Cart)= 0.00015579 RMS(Int)= 0.00094431 Iteration 4 RMS(Cart)= 0.00009164 RMS(Int)= 0.00102718 Iteration 5 RMS(Cart)= 0.00005390 RMS(Int)= 0.00107990 Iteration 6 RMS(Cart)= 0.00003170 RMS(Int)= 0.00111207 Iteration 7 RMS(Cart)= 0.00001865 RMS(Int)= 0.00113136 Iteration 8 RMS(Cart)= 0.00001097 RMS(Int)= 0.00114282 Iteration 9 RMS(Cart)= 0.00000645 RMS(Int)= 0.00114961 Iteration 10 RMS(Cart)= 0.00000379 RMS(Int)= 0.00115361 Iteration 11 RMS(Cart)= 0.00000223 RMS(Int)= 0.00115597 Iteration 12 RMS(Cart)= 0.00000131 RMS(Int)= 0.00115736 Iteration 13 RMS(Cart)= 0.00000077 RMS(Int)= 0.00115817 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.094129 -0.680798 0.242834 2 6 0 0.007090 0.005660 1.086515 3 6 0 1.430761 -0.005658 1.655605 4 1 0 2.085664 0.680797 1.114172 5 1 0 -0.715303 -0.326569 1.836510 6 1 0 -0.295314 1.002846 0.761504 7 1 0 1.437119 0.326568 2.696906 8 1 0 1.873873 -1.002845 1.628605 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092368 0.000000 3 C 2.185640 1.533241 0.000000 4 H 2.713792 2.185645 1.092368 0.000000 5 H 1.746751 1.093033 2.177453 3.063000 0.000000 6 H 1.773175 1.091540 2.189939 2.428404 1.760504 7 H 3.063001 2.177458 1.093034 1.746750 2.408274 8 H 2.428396 2.189937 1.091540 1.773175 2.684102 6 7 8 6 H 0.000000 7 H 2.684112 0.000000 8 H 3.078967 1.760500 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.9188712 19.8905410 19.8065005 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1528612758 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.74D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000389 0.000820 -0.000973 Rot= 1.000000 -0.000068 -0.000000 0.000171 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8568316674 A.U. after 6 cycles NFock= 6 Conv=0.30D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000857922 0.002542628 -0.002183336 2 6 -0.000928167 -0.004061821 0.002197790 3 6 -0.000842513 0.004061838 0.002231874 4 1 0.000883408 -0.002542578 -0.002173346 5 1 -0.000083036 0.000132827 0.000087153 6 1 0.000113432 -0.000094195 -0.000117063 7 1 0.000000351 -0.000132903 0.000120242 8 1 -0.000001397 0.000094203 -0.000163314 ------------------------------------------------------------------- Cartesian Forces: Max 0.004061838 RMS 0.001688830 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002775649 RMS 0.000820079 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 172 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01308 0.05227 0.05352 0.05449 0.15973 Eigenvalues --- 0.16000 0.16000 0.16000 0.16126 0.16721 Eigenvalues --- 0.28265 0.34626 0.34636 0.34636 0.34636 Eigenvalues --- 0.34648 0.355761000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.04217577D-06 EMin= 1.30795890D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00305119 RMS(Int)= 0.00000743 Iteration 2 RMS(Cart)= 0.00000723 RMS(Int)= 0.00000157 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000157 Iteration 1 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06428 0.00001 0.00000 -0.00003 -0.00003 2.06425 R2 2.89741 0.00003 0.00000 0.00031 0.00031 2.89772 R3 2.06553 0.00007 0.00000 -0.00002 -0.00002 2.06552 R4 2.06271 -0.00008 0.00000 -0.00004 -0.00004 2.06268 R5 2.06428 0.00001 0.00000 -0.00003 -0.00003 2.06425 R6 2.06554 0.00007 0.00000 -0.00002 -0.00002 2.06552 R7 2.06271 -0.00008 0.00000 -0.00004 -0.00004 2.06268 A1 1.94773 0.00004 0.00000 0.00008 0.00008 1.94781 A2 1.85220 0.00095 0.00000 0.00272 0.00271 1.85491 A3 1.89489 -0.00093 0.00000 -0.00278 -0.00278 1.89212 A4 1.93559 0.00055 0.00000 0.00158 0.00158 1.93717 A5 1.95466 -0.00058 0.00000 -0.00139 -0.00139 1.95327 A6 1.87432 0.00002 0.00000 -0.00008 -0.00008 1.87424 A7 1.94773 0.00004 0.00000 0.00008 0.00008 1.94781 A8 1.93559 0.00055 0.00000 0.00158 0.00158 1.93717 A9 1.95466 -0.00058 0.00000 -0.00139 -0.00139 1.95326 A10 1.85220 0.00095 0.00000 0.00272 0.00271 1.85491 A11 1.89489 -0.00093 0.00000 -0.00278 -0.00278 1.89211 A12 1.87431 0.00002 0.00000 -0.00008 -0.00008 1.87423 D1 1.49225 -0.00278 0.00000 0.00000 0.00000 1.49225 D2 -2.72985 -0.00120 0.00000 0.00449 0.00450 -2.72535 D3 -0.63628 -0.00119 0.00000 0.00454 0.00454 -0.63174 D4 -2.72985 -0.00120 0.00000 0.00449 0.00450 -2.72536 D5 -0.66877 0.00038 0.00000 0.00899 0.00899 -0.65978 D6 1.42480 0.00039 0.00000 0.00903 0.00903 1.43383 D7 -0.63628 -0.00119 0.00000 0.00454 0.00454 -0.63174 D8 1.42481 0.00039 0.00000 0.00903 0.00903 1.43384 D9 -2.76481 0.00039 0.00000 0.00907 0.00907 -2.75574 Item Value Threshold Converged? Maximum Force 0.000131 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.006642 0.001800 NO RMS Displacement 0.003052 0.001200 NO Predicted change in Energy=-3.007818D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.093931 -0.682063 0.243939 2 6 0 0.006668 0.004813 1.087335 3 6 0 1.430502 -0.004811 1.656490 4 1 0 2.084758 0.682063 1.114837 5 1 0 -0.717191 -0.323298 1.837719 6 1 0 -0.293733 1.001216 0.758157 7 1 0 1.437653 0.323297 2.699083 8 1 0 1.875035 -1.001215 1.625091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092354 0.000000 3 C 2.185833 1.533406 0.000000 4 H 2.714035 2.185837 1.092354 0.000000 5 H 1.748513 1.093025 2.178729 3.063368 0.000000 6 H 1.771375 1.091521 2.189082 2.426169 1.760428 7 H 3.063369 2.178734 1.093026 1.748512 2.409022 8 H 2.426162 2.189080 1.091521 1.771375 2.687827 6 7 8 6 H 0.000000 7 H 2.687837 0.000000 8 H 3.076501 1.760425 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.9248376 19.8808848 19.8081609 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1508088582 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.74D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000358 -0.000786 0.000896 Rot= 1.000000 0.000066 0.000000 -0.000164 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8568346826 A.U. after 6 cycles NFock= 6 Conv=0.38D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000809625 0.002313494 -0.001980592 2 6 -0.000819302 -0.003525664 0.001977714 3 6 -0.000769681 0.003525675 0.001997394 4 1 0.000778654 -0.002313441 -0.001993192 5 1 0.000000652 0.000000008 0.000000715 6 1 0.000001287 0.000000033 -0.000000440 7 1 -0.000000690 -0.000000087 -0.000000066 8 1 -0.000000546 -0.000000019 -0.000001533 ------------------------------------------------------------------- Cartesian Forces: Max 0.003525675 RMS 0.001498429 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002491055 RMS 0.000733564 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 172 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.02D-06 DEPred=-3.01D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.11D-02 DXNew= 5.0454D-01 6.3427D-02 Trust test= 1.00D+00 RLast= 2.11D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01305 0.05242 0.05351 0.05433 0.15973 Eigenvalues --- 0.16000 0.16000 0.16000 0.16125 0.16720 Eigenvalues --- 0.28264 0.34626 0.34636 0.34636 0.34636 Eigenvalues --- 0.34648 0.355761000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.30465263D-02 Quartic linear search produced a step of 0.00132. Iteration 1 RMS(Cart)= 0.00001358 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06425 -0.00000 -0.00000 -0.00000 -0.00000 2.06425 R2 2.89772 0.00000 0.00000 0.00000 0.00000 2.89772 R3 2.06552 -0.00000 -0.00000 -0.00000 -0.00000 2.06552 R4 2.06268 -0.00000 -0.00000 -0.00000 -0.00000 2.06268 R5 2.06425 -0.00000 -0.00000 -0.00000 -0.00000 2.06425 R6 2.06552 -0.00000 -0.00000 -0.00000 -0.00000 2.06552 R7 2.06268 -0.00000 -0.00000 -0.00000 -0.00000 2.06267 A1 1.94781 -0.00001 0.00000 -0.00002 -0.00002 1.94778 A2 1.85491 0.00085 0.00000 0.00001 0.00001 1.85492 A3 1.89212 -0.00081 -0.00000 0.00001 0.00000 1.89212 A4 1.93717 0.00045 0.00000 0.00000 0.00000 1.93717 A5 1.95327 -0.00044 -0.00000 -0.00000 -0.00000 1.95326 A6 1.87424 0.00001 -0.00000 0.00001 0.00001 1.87425 A7 1.94781 -0.00001 0.00000 -0.00002 -0.00002 1.94779 A8 1.93717 0.00045 0.00000 0.00000 0.00000 1.93718 A9 1.95326 -0.00044 -0.00000 -0.00000 -0.00000 1.95326 A10 1.85491 0.00085 0.00000 0.00001 0.00001 1.85492 A11 1.89211 -0.00081 -0.00000 0.00001 0.00000 1.89212 A12 1.87423 0.00001 -0.00000 0.00001 0.00001 1.87424 D1 1.49225 -0.00249 0.00000 0.00000 0.00000 1.49225 D2 -2.72535 -0.00113 0.00001 -0.00001 0.00000 -2.72535 D3 -0.63174 -0.00112 0.00001 0.00001 0.00002 -0.63173 D4 -2.72536 -0.00113 0.00001 -0.00001 0.00000 -2.72536 D5 -0.65978 0.00022 0.00001 -0.00001 -0.00000 -0.65978 D6 1.43383 0.00024 0.00001 0.00000 0.00002 1.43385 D7 -0.63174 -0.00112 0.00001 0.00001 0.00002 -0.63172 D8 1.43384 0.00024 0.00001 0.00000 0.00002 1.43385 D9 -2.75574 0.00025 0.00001 0.00002 0.00003 -2.75571 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000038 0.001800 YES RMS Displacement 0.000014 0.001200 YES Predicted change in Energy=-7.649003D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0924 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5334 -DE/DX = 0.0 ! ! R3 R(2,5) 1.093 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0915 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0924 -DE/DX = 0.0 ! ! R6 R(3,7) 1.093 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0915 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.6011 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.2786 -DE/DX = 0.0009 ! ! A3 A(1,2,6) 108.4102 -DE/DX = -0.0008 ! ! A4 A(3,2,5) 110.9915 -DE/DX = 0.0004 ! ! A5 A(3,2,6) 111.9139 -DE/DX = -0.0004 ! ! A6 A(5,2,6) 107.3859 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.6015 -DE/DX = 0.0 ! ! A8 A(2,3,7) 110.9919 -DE/DX = 0.0004 ! ! A9 A(2,3,8) 111.9138 -DE/DX = -0.0004 ! ! A10 A(4,3,7) 106.2784 -DE/DX = 0.0009 ! ! A11 A(4,3,8) 108.4102 -DE/DX = -0.0008 ! ! A12 A(7,3,8) 107.3855 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 85.4998 -DE/DX = -0.0025 ! ! D2 D(1,2,3,7) -156.1512 -DE/DX = -0.0011 ! ! D3 D(1,2,3,8) -36.1962 -DE/DX = -0.0011 ! ! D4 D(5,2,3,4) -156.1514 -DE/DX = -0.0011 ! ! D5 D(5,2,3,7) -37.8025 -DE/DX = 0.0002 ! ! D6 D(5,2,3,8) 82.1525 -DE/DX = 0.0002 ! ! D7 D(6,2,3,4) -36.1961 -DE/DX = -0.0011 ! ! D8 D(6,2,3,7) 82.1529 -DE/DX = 0.0002 ! ! D9 D(6,2,3,8) -157.8921 -DE/DX = 0.0003 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00076595 RMS(Int)= 0.00126523 Iteration 2 RMS(Cart)= 0.00000132 RMS(Int)= 0.00126523 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126523 Iteration 1 RMS(Cart)= 0.00045057 RMS(Int)= 0.00074395 Iteration 2 RMS(Cart)= 0.00026507 RMS(Int)= 0.00082917 Iteration 3 RMS(Cart)= 0.00015592 RMS(Int)= 0.00094424 Iteration 4 RMS(Cart)= 0.00009171 RMS(Int)= 0.00102710 Iteration 5 RMS(Cart)= 0.00005394 RMS(Int)= 0.00107981 Iteration 6 RMS(Cart)= 0.00003173 RMS(Int)= 0.00111197 Iteration 7 RMS(Cart)= 0.00001866 RMS(Int)= 0.00113125 Iteration 8 RMS(Cart)= 0.00001097 RMS(Int)= 0.00114271 Iteration 9 RMS(Cart)= 0.00000645 RMS(Int)= 0.00114949 Iteration 10 RMS(Cart)= 0.00000380 RMS(Int)= 0.00115349 Iteration 11 RMS(Cart)= 0.00000223 RMS(Int)= 0.00115585 Iteration 12 RMS(Cart)= 0.00000131 RMS(Int)= 0.00115723 Iteration 13 RMS(Cart)= 0.00000077 RMS(Int)= 0.00115805 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.095439 -0.683960 0.245506 2 6 0 0.007045 0.005693 1.086406 3 6 0 1.430869 -0.005691 1.655557 4 1 0 2.084771 0.683960 1.117011 5 1 0 -0.715849 -0.322552 1.837660 6 1 0 -0.293959 1.002028 0.757573 7 1 0 1.436722 0.322551 2.698116 8 1 0 1.875601 -1.002027 1.624823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092354 0.000000 3 C 2.185843 1.533407 0.000000 4 H 2.717360 2.185848 1.092354 0.000000 5 H 1.746562 1.093024 2.177604 3.062005 0.000000 6 H 1.773183 1.091521 2.190183 2.426668 1.760423 7 H 3.062006 2.177610 1.093026 1.746561 2.406263 8 H 2.426661 2.190181 1.091521 1.773183 2.687489 6 7 8 6 H 0.000000 7 H 2.687499 0.000000 8 H 3.078205 1.760420 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.9267248 19.8868735 19.8021732 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1509301721 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.74D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000391 0.000816 -0.000978 Rot= 1.000000 -0.000068 -0.000000 0.000170 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8567786698 A.U. after 6 cycles NFock= 6 Conv=0.30D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000869289 0.002552708 -0.002211108 2 6 -0.000939908 -0.004076853 0.002225940 3 6 -0.000853410 0.004076870 0.002260353 4 1 0.000894316 -0.002552657 -0.002201311 5 1 -0.000082800 0.000133483 0.000086606 6 1 0.000113178 -0.000094797 -0.000117032 7 1 0.000000568 -0.000133560 0.000119678 8 1 -0.000001233 0.000094806 -0.000163126 ------------------------------------------------------------------- Cartesian Forces: Max 0.004076870 RMS 0.001700188 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002797665 RMS 0.000826513 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 173 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01304 0.05225 0.05351 0.05449 0.15973 Eigenvalues --- 0.16000 0.16000 0.16000 0.16126 0.16720 Eigenvalues --- 0.28264 0.34626 0.34636 0.34636 0.34636 Eigenvalues --- 0.34648 0.355761000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.07249554D-06 EMin= 1.30432444D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00306456 RMS(Int)= 0.00000750 Iteration 2 RMS(Cart)= 0.00000729 RMS(Int)= 0.00000159 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000159 Iteration 1 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06425 0.00001 0.00000 -0.00003 -0.00003 2.06422 R2 2.89772 0.00003 0.00000 0.00031 0.00031 2.89803 R3 2.06552 0.00007 0.00000 -0.00002 -0.00002 2.06550 R4 2.06268 -0.00008 0.00000 -0.00004 -0.00004 2.06264 R5 2.06425 0.00001 0.00000 -0.00003 -0.00003 2.06422 R6 2.06552 0.00007 0.00000 -0.00002 -0.00002 2.06550 R7 2.06267 -0.00008 0.00000 -0.00004 -0.00004 2.06264 A1 1.94782 0.00004 0.00000 0.00008 0.00008 1.94790 A2 1.85194 0.00096 0.00000 0.00273 0.00272 1.85466 A3 1.89495 -0.00093 0.00000 -0.00279 -0.00279 1.89216 A4 1.93560 0.00055 0.00000 0.00159 0.00159 1.93719 A5 1.95482 -0.00058 0.00000 -0.00140 -0.00140 1.95342 A6 1.87423 0.00002 0.00000 -0.00008 -0.00008 1.87415 A7 1.94783 0.00004 0.00000 0.00008 0.00008 1.94791 A8 1.93561 0.00055 0.00000 0.00159 0.00159 1.93720 A9 1.95482 -0.00058 0.00000 -0.00140 -0.00140 1.95342 A10 1.85193 0.00096 0.00000 0.00273 0.00272 1.85466 A11 1.89495 -0.00093 0.00000 -0.00279 -0.00279 1.89216 A12 1.87422 0.00002 0.00000 -0.00008 -0.00008 1.87414 D1 1.50098 -0.00280 0.00000 0.00000 0.00000 1.50098 D2 -2.72138 -0.00121 0.00000 0.00451 0.00451 -2.71687 D3 -0.62781 -0.00120 0.00000 0.00456 0.00456 -0.62325 D4 -2.72138 -0.00121 0.00000 0.00451 0.00451 -2.71687 D5 -0.66056 0.00038 0.00000 0.00902 0.00902 -0.65153 D6 1.43302 0.00039 0.00000 0.00907 0.00907 1.44208 D7 -0.62781 -0.00120 0.00000 0.00456 0.00456 -0.62325 D8 1.43302 0.00039 0.00000 0.00907 0.00907 1.44209 D9 -2.75659 0.00040 0.00000 0.00911 0.00911 -2.74748 Item Value Threshold Converged? Maximum Force 0.000131 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.006660 0.001800 NO RMS Displacement 0.003065 0.001200 NO Predicted change in Energy=-3.022877D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.095242 -0.685225 0.246620 2 6 0 0.006618 0.004847 1.087234 3 6 0 1.430608 -0.004844 1.656451 4 1 0 2.083860 0.685225 1.117682 5 1 0 -0.717745 -0.319258 1.838857 6 1 0 -0.292371 1.000378 0.754219 7 1 0 1.437271 0.319257 2.700290 8 1 0 1.876763 -1.000377 1.621299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092340 0.000000 3 C 2.186037 1.533574 0.000000 4 H 2.717603 2.186041 1.092340 0.000000 5 H 1.748331 1.093016 2.178887 3.062363 0.000000 6 H 1.771376 1.091501 2.189326 2.424438 1.760347 7 H 3.062364 2.178892 1.093017 1.748330 2.407045 8 H 2.424430 2.189324 1.091501 1.771376 2.691231 6 7 8 6 H 0.000000 7 H 2.691241 0.000000 8 H 3.075709 1.760344 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.9327588 19.8771444 19.8038133 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1488536079 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.74D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000361 -0.000786 0.000904 Rot= 1.000000 0.000066 0.000000 -0.000164 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8567817002 A.U. after 6 cycles NFock= 6 Conv=0.39D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000820107 0.002323112 -0.002006327 2 6 -0.000829867 -0.003540450 0.002003425 3 6 -0.000779749 0.003540462 0.002023298 4 1 0.000788799 -0.002323058 -0.002019069 5 1 0.000000662 0.000000005 0.000000738 6 1 0.000001307 0.000000037 -0.000000444 7 1 -0.000000703 -0.000000085 -0.000000061 8 1 -0.000000556 -0.000000022 -0.000001560 ------------------------------------------------------------------- Cartesian Forces: Max 0.003540462 RMS 0.001509194 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002511624 RMS 0.000739596 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 173 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.03D-06 DEPred=-3.02D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.12D-02 DXNew= 5.0454D-01 6.3685D-02 Trust test= 1.00D+00 RLast= 2.12D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01301 0.05241 0.05350 0.05433 0.15973 Eigenvalues --- 0.16000 0.16000 0.16000 0.16125 0.16719 Eigenvalues --- 0.28264 0.34626 0.34636 0.34636 0.34636 Eigenvalues --- 0.34648 0.355761000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.30098695D-02 Quartic linear search produced a step of 0.00135. Iteration 1 RMS(Cart)= 0.00001377 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06422 -0.00000 -0.00000 -0.00000 -0.00000 2.06422 R2 2.89803 0.00000 0.00000 0.00000 0.00000 2.89804 R3 2.06550 0.00000 -0.00000 -0.00000 -0.00000 2.06550 R4 2.06264 -0.00000 -0.00000 -0.00000 -0.00000 2.06264 R5 2.06422 -0.00000 -0.00000 -0.00000 -0.00000 2.06422 R6 2.06550 0.00000 -0.00000 -0.00000 -0.00000 2.06550 R7 2.06264 -0.00000 -0.00000 -0.00000 -0.00000 2.06264 A1 1.94790 -0.00001 0.00000 -0.00002 -0.00002 1.94788 A2 1.85466 0.00086 0.00000 0.00001 0.00001 1.85467 A3 1.89216 -0.00081 -0.00000 0.00001 0.00000 1.89216 A4 1.93719 0.00045 0.00000 -0.00000 0.00000 1.93719 A5 1.95342 -0.00045 -0.00000 -0.00000 -0.00000 1.95342 A6 1.87415 0.00001 -0.00000 0.00001 0.00001 1.87416 A7 1.94791 -0.00001 0.00000 -0.00002 -0.00002 1.94788 A8 1.93720 0.00045 0.00000 -0.00000 0.00000 1.93720 A9 1.95342 -0.00045 -0.00000 -0.00000 -0.00000 1.95342 A10 1.85466 0.00086 0.00000 0.00001 0.00001 1.85467 A11 1.89216 -0.00081 -0.00000 0.00001 0.00000 1.89216 A12 1.87414 0.00001 -0.00000 0.00001 0.00001 1.87415 D1 1.50098 -0.00251 0.00000 0.00000 0.00000 1.50098 D2 -2.71687 -0.00114 0.00001 -0.00001 0.00000 -2.71687 D3 -0.62325 -0.00113 0.00001 0.00001 0.00002 -0.62323 D4 -2.71687 -0.00114 0.00001 -0.00001 0.00000 -2.71687 D5 -0.65153 0.00022 0.00001 -0.00001 -0.00000 -0.65153 D6 1.44208 0.00024 0.00001 0.00000 0.00002 1.44210 D7 -0.62325 -0.00113 0.00001 0.00001 0.00002 -0.62323 D8 1.44209 0.00024 0.00001 0.00000 0.00002 1.44211 D9 -2.74748 0.00026 0.00001 0.00002 0.00003 -2.74745 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000038 0.001800 YES RMS Displacement 0.000014 0.001200 YES Predicted change in Energy=-7.703641D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0923 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5336 -DE/DX = 0.0 ! ! R3 R(2,5) 1.093 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0915 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0923 -DE/DX = 0.0 ! ! R6 R(3,7) 1.093 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0915 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.6064 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.2643 -DE/DX = 0.0009 ! ! A3 A(1,2,6) 108.4127 -DE/DX = -0.0008 ! ! A4 A(3,2,5) 110.9928 -DE/DX = 0.0005 ! ! A5 A(3,2,6) 111.9228 -DE/DX = -0.0004 ! ! A6 A(5,2,6) 107.3808 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.6068 -DE/DX = 0.0 ! ! A8 A(2,3,7) 110.9932 -DE/DX = 0.0005 ! ! A9 A(2,3,8) 111.9227 -DE/DX = -0.0004 ! ! A10 A(4,3,7) 106.2641 -DE/DX = 0.0009 ! ! A11 A(4,3,8) 108.4127 -DE/DX = -0.0008 ! ! A12 A(7,3,8) 107.3804 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 85.9998 -DE/DX = -0.0025 ! ! D2 D(1,2,3,7) -155.665 -DE/DX = -0.0011 ! ! D3 D(1,2,3,8) -35.7096 -DE/DX = -0.0011 ! ! D4 D(5,2,3,4) -155.6652 -DE/DX = -0.0011 ! ! D5 D(5,2,3,7) -37.33 -DE/DX = 0.0002 ! ! D6 D(5,2,3,8) 82.6253 -DE/DX = 0.0002 ! ! D7 D(6,2,3,4) -35.7095 -DE/DX = -0.0011 ! ! D8 D(6,2,3,7) 82.6257 -DE/DX = 0.0002 ! ! D9 D(6,2,3,8) -157.419 -DE/DX = 0.0003 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00076672 RMS(Int)= 0.00126520 Iteration 2 RMS(Cart)= 0.00000132 RMS(Int)= 0.00126520 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126520 Iteration 1 RMS(Cart)= 0.00045101 RMS(Int)= 0.00074390 Iteration 2 RMS(Cart)= 0.00026531 RMS(Int)= 0.00082911 Iteration 3 RMS(Cart)= 0.00015606 RMS(Int)= 0.00094417 Iteration 4 RMS(Cart)= 0.00009179 RMS(Int)= 0.00102702 Iteration 5 RMS(Cart)= 0.00005398 RMS(Int)= 0.00107971 Iteration 6 RMS(Cart)= 0.00003175 RMS(Int)= 0.00111187 Iteration 7 RMS(Cart)= 0.00001867 RMS(Int)= 0.00113114 Iteration 8 RMS(Cart)= 0.00001098 RMS(Int)= 0.00114260 Iteration 9 RMS(Cart)= 0.00000646 RMS(Int)= 0.00114937 Iteration 10 RMS(Cart)= 0.00000380 RMS(Int)= 0.00115337 Iteration 11 RMS(Cart)= 0.00000223 RMS(Int)= 0.00115573 Iteration 12 RMS(Cart)= 0.00000131 RMS(Int)= 0.00115711 Iteration 13 RMS(Cart)= 0.00000077 RMS(Int)= 0.00115793 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.096754 -0.687114 0.248195 2 6 0 0.006997 0.005723 1.086300 3 6 0 1.430977 -0.005721 1.655513 4 1 0 2.083870 0.687114 1.119866 5 1 0 -0.716397 -0.318516 1.838798 6 1 0 -0.292601 1.001187 0.753631 7 1 0 1.436335 0.318515 2.699318 8 1 0 1.877334 -1.001186 1.621031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092340 0.000000 3 C 2.186047 1.533575 0.000000 4 H 2.720925 2.186051 1.092340 0.000000 5 H 1.746379 1.093015 2.177762 3.060988 0.000000 6 H 1.773184 1.091501 2.190427 2.424950 1.760342 7 H 3.060989 2.177767 1.093017 1.746378 2.404279 8 H 2.424943 2.190426 1.091501 1.773184 2.690893 6 7 8 6 H 0.000000 7 H 2.690902 0.000000 8 H 3.077417 1.760339 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.9346545 19.8831355 19.7978277 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1489768815 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.74D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000393 0.000813 -0.000982 Rot= 1.000000 -0.000068 -0.000000 0.000170 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8567252568 A.U. after 6 cycles NFock= 6 Conv=0.30D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000880190 0.002561127 -0.002237750 2 6 -0.000951157 -0.004089331 0.002252976 3 6 -0.000863897 0.004089349 0.002287687 4 1 0.000904782 -0.002561075 -0.002228133 5 1 -0.000082560 0.000134138 0.000086052 6 1 0.000112924 -0.000095403 -0.000117002 7 1 0.000000784 -0.000134216 0.000119107 8 1 -0.000001068 0.000095412 -0.000162938 ------------------------------------------------------------------- Cartesian Forces: Max 0.004089349 RMS 0.001710572 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002818114 RMS 0.000832487 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 174 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01301 0.05223 0.05350 0.05449 0.15973 Eigenvalues --- 0.16000 0.16000 0.16000 0.16126 0.16719 Eigenvalues --- 0.28264 0.34626 0.34636 0.34636 0.34636 Eigenvalues --- 0.34648 0.355761000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.10326644D-06 EMin= 1.30066208D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00307811 RMS(Int)= 0.00000756 Iteration 2 RMS(Cart)= 0.00000735 RMS(Int)= 0.00000160 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000160 Iteration 1 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06422 0.00001 0.00000 -0.00003 -0.00003 2.06420 R2 2.89804 0.00003 0.00000 0.00032 0.00032 2.89836 R3 2.06550 0.00007 0.00000 -0.00002 -0.00002 2.06548 R4 2.06264 -0.00008 0.00000 -0.00004 -0.00004 2.06260 R5 2.06422 0.00001 0.00000 -0.00003 -0.00003 2.06420 R6 2.06550 0.00007 0.00000 -0.00002 -0.00002 2.06548 R7 2.06264 -0.00008 0.00000 -0.00004 -0.00004 2.06260 A1 1.94791 0.00004 0.00000 0.00008 0.00008 1.94799 A2 1.85169 0.00097 0.00000 0.00274 0.00274 1.85442 A3 1.89499 -0.00094 0.00000 -0.00280 -0.00280 1.89219 A4 1.93562 0.00056 0.00000 0.00160 0.00160 1.93722 A5 1.95497 -0.00058 0.00000 -0.00140 -0.00140 1.95357 A6 1.87414 0.00002 0.00000 -0.00008 -0.00008 1.87406 A7 1.94792 0.00004 0.00000 0.00008 0.00008 1.94800 A8 1.93563 0.00056 0.00000 0.00160 0.00160 1.93723 A9 1.95497 -0.00058 0.00000 -0.00140 -0.00140 1.95357 A10 1.85168 0.00097 0.00000 0.00274 0.00274 1.85442 A11 1.89499 -0.00094 0.00000 -0.00280 -0.00280 1.89219 A12 1.87413 0.00002 0.00000 -0.00008 -0.00008 1.87405 D1 1.50970 -0.00282 0.00000 0.00000 0.00000 1.50971 D2 -2.71289 -0.00122 0.00000 0.00453 0.00453 -2.70836 D3 -0.61931 -0.00121 0.00000 0.00458 0.00458 -0.61474 D4 -2.71290 -0.00122 0.00000 0.00453 0.00453 -2.70837 D5 -0.65231 0.00038 0.00000 0.00906 0.00906 -0.64325 D6 1.44127 0.00039 0.00000 0.00911 0.00910 1.45037 D7 -0.61931 -0.00121 0.00000 0.00458 0.00458 -0.61474 D8 1.44127 0.00039 0.00000 0.00911 0.00910 1.45038 D9 -2.74833 0.00040 0.00000 0.00915 0.00915 -2.73918 Item Value Threshold Converged? Maximum Force 0.000131 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.006679 0.001800 NO RMS Displacement 0.003079 0.001200 NO Predicted change in Energy=-3.038172D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.096556 -0.688379 0.249318 2 6 0 0.006566 0.004877 1.087136 3 6 0 1.430713 -0.004875 1.656416 4 1 0 2.082952 0.688379 1.120543 5 1 0 -0.718302 -0.315200 1.839983 6 1 0 -0.291006 0.999515 0.750270 7 1 0 1.436898 0.315199 2.701490 8 1 0 1.878497 -0.999515 1.617497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092326 0.000000 3 C 2.186242 1.533744 0.000000 4 H 2.721168 2.186246 1.092326 0.000000 5 H 1.748155 1.093006 2.179051 3.061337 0.000000 6 H 1.771370 1.091482 2.189570 2.422723 1.760265 7 H 3.061339 2.179056 1.093007 1.748154 2.405094 8 H 2.422716 2.189568 1.091482 1.771370 2.694652 6 7 8 6 H 0.000000 7 H 2.694661 0.000000 8 H 3.074890 1.760262 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.9407526 19.8733357 19.7994497 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1468772923 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.74D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000365 -0.000785 0.000912 Rot= 1.000000 0.000066 0.000000 -0.000164 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8567283026 A.U. after 6 cycles NFock= 6 Conv=0.39D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000830105 0.002331066 -0.002030906 2 6 -0.000839935 -0.003552699 0.002027982 3 6 -0.000789381 0.003552710 0.002048025 4 1 0.000798497 -0.002331010 -0.002043773 5 1 0.000000671 0.000000002 0.000000759 6 1 0.000001327 0.000000041 -0.000000449 7 1 -0.000000718 -0.000000084 -0.000000055 8 1 -0.000000566 -0.000000025 -0.000001585 ------------------------------------------------------------------- Cartesian Forces: Max 0.003552710 RMS 0.001518976 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002530604 RMS 0.000745159 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 174 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.05D-06 DEPred=-3.04D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.13D-02 DXNew= 5.0454D-01 6.3946D-02 Trust test= 1.00D+00 RLast= 2.13D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01297 0.05239 0.05348 0.05433 0.15973 Eigenvalues --- 0.16000 0.16000 0.16000 0.16125 0.16719 Eigenvalues --- 0.28263 0.34625 0.34636 0.34636 0.34636 Eigenvalues --- 0.34648 0.355761000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.29729526D-02 Quartic linear search produced a step of 0.00138. Iteration 1 RMS(Cart)= 0.00001395 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06420 -0.00000 -0.00000 -0.00000 -0.00000 2.06420 R2 2.89836 0.00000 0.00000 0.00000 0.00000 2.89836 R3 2.06548 0.00000 -0.00000 -0.00000 -0.00000 2.06548 R4 2.06260 -0.00000 -0.00000 -0.00000 -0.00000 2.06260 R5 2.06420 -0.00000 -0.00000 -0.00000 -0.00000 2.06420 R6 2.06548 0.00000 -0.00000 -0.00000 -0.00000 2.06548 R7 2.06260 -0.00000 -0.00000 -0.00000 -0.00000 2.06260 A1 1.94799 -0.00001 0.00000 -0.00002 -0.00002 1.94797 A2 1.85442 0.00087 0.00000 0.00001 0.00001 1.85443 A3 1.89219 -0.00082 -0.00000 0.00001 0.00000 1.89219 A4 1.93722 0.00045 0.00000 -0.00000 0.00000 1.93722 A5 1.95357 -0.00045 -0.00000 -0.00000 -0.00000 1.95357 A6 1.87406 0.00001 -0.00000 0.00001 0.00001 1.87407 A7 1.94800 -0.00001 0.00000 -0.00002 -0.00002 1.94797 A8 1.93723 0.00045 0.00000 -0.00000 0.00000 1.93723 A9 1.95357 -0.00045 -0.00000 -0.00000 -0.00000 1.95357 A10 1.85442 0.00087 0.00000 0.00001 0.00001 1.85443 A11 1.89219 -0.00082 -0.00000 0.00001 0.00000 1.89219 A12 1.87405 0.00001 -0.00000 0.00001 0.00001 1.87406 D1 1.50971 -0.00253 0.00000 0.00000 0.00000 1.50971 D2 -2.70836 -0.00115 0.00001 -0.00001 0.00000 -2.70836 D3 -0.61474 -0.00114 0.00001 0.00001 0.00002 -0.61472 D4 -2.70837 -0.00115 0.00001 -0.00001 0.00000 -2.70837 D5 -0.64325 0.00023 0.00001 -0.00001 0.00000 -0.64325 D6 1.45037 0.00024 0.00001 0.00000 0.00002 1.45039 D7 -0.61474 -0.00114 0.00001 0.00001 0.00002 -0.61472 D8 1.45038 0.00024 0.00001 0.00000 0.00002 1.45040 D9 -2.73918 0.00026 0.00001 0.00002 0.00003 -2.73915 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000039 0.001800 YES RMS Displacement 0.000014 0.001200 YES Predicted change in Energy=-7.753194D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0923 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5337 -DE/DX = 0.0 ! ! R3 R(2,5) 1.093 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0915 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0923 -DE/DX = 0.0 ! ! R6 R(3,7) 1.093 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0915 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.6117 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.2505 -DE/DX = 0.0009 ! ! A3 A(1,2,6) 108.4145 -DE/DX = -0.0008 ! ! A4 A(3,2,5) 110.9946 -DE/DX = 0.0005 ! ! A5 A(3,2,6) 111.9316 -DE/DX = -0.0005 ! ! A6 A(5,2,6) 107.3755 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.612 -DE/DX = 0.0 ! ! A8 A(2,3,7) 110.9949 -DE/DX = 0.0005 ! ! A9 A(2,3,8) 111.9314 -DE/DX = -0.0005 ! ! A10 A(4,3,7) 106.2503 -DE/DX = 0.0009 ! ! A11 A(4,3,8) 108.4145 -DE/DX = -0.0008 ! ! A12 A(7,3,8) 107.3752 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 86.4998 -DE/DX = -0.0025 ! ! D2 D(1,2,3,7) -155.1777 -DE/DX = -0.0012 ! ! D3 D(1,2,3,8) -35.222 -DE/DX = -0.0011 ! ! D4 D(5,2,3,4) -155.1779 -DE/DX = -0.0012 ! ! D5 D(5,2,3,7) -36.8555 -DE/DX = 0.0002 ! ! D6 D(5,2,3,8) 83.1003 -DE/DX = 0.0002 ! ! D7 D(6,2,3,4) -35.2218 -DE/DX = -0.0011 ! ! D8 D(6,2,3,7) 83.1006 -DE/DX = 0.0002 ! ! D9 D(6,2,3,8) -156.9436 -DE/DX = 0.0003 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00076749 RMS(Int)= 0.00126517 Iteration 2 RMS(Cart)= 0.00000131 RMS(Int)= 0.00126517 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126517 Iteration 1 RMS(Cart)= 0.00045144 RMS(Int)= 0.00074385 Iteration 2 RMS(Cart)= 0.00026556 RMS(Int)= 0.00082906 Iteration 3 RMS(Cart)= 0.00015619 RMS(Int)= 0.00094410 Iteration 4 RMS(Cart)= 0.00009186 RMS(Int)= 0.00102693 Iteration 5 RMS(Cart)= 0.00005402 RMS(Int)= 0.00107962 Iteration 6 RMS(Cart)= 0.00003177 RMS(Int)= 0.00111176 Iteration 7 RMS(Cart)= 0.00001868 RMS(Int)= 0.00113103 Iteration 8 RMS(Cart)= 0.00001099 RMS(Int)= 0.00114248 Iteration 9 RMS(Cart)= 0.00000646 RMS(Int)= 0.00114926 Iteration 10 RMS(Cart)= 0.00000380 RMS(Int)= 0.00115325 Iteration 11 RMS(Cart)= 0.00000223 RMS(Int)= 0.00115561 Iteration 12 RMS(Cart)= 0.00000131 RMS(Int)= 0.00115699 Iteration 13 RMS(Cart)= 0.00000077 RMS(Int)= 0.00115781 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.098073 -0.690260 0.250901 2 6 0 0.006947 0.005750 1.086197 3 6 0 1.431084 -0.005748 1.655473 4 1 0 2.082959 0.690260 1.122736 5 1 0 -0.716947 -0.314461 1.839924 6 1 0 -0.291240 1.000321 0.749677 7 1 0 1.435956 0.314460 2.700513 8 1 0 1.879074 -1.000321 1.617229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092327 0.000000 3 C 2.186252 1.533745 0.000000 4 H 2.724487 2.186256 1.092327 0.000000 5 H 1.746203 1.093006 2.177926 3.059950 0.000000 6 H 1.773176 1.091482 2.190671 2.423249 1.760260 7 H 3.059952 2.177931 1.093007 1.746202 2.402321 8 H 2.423242 2.190669 1.091482 1.773176 2.694313 6 7 8 6 H 0.000000 7 H 2.694323 0.000000 8 H 3.076602 1.760257 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.9426555 19.8793288 19.7934666 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1470024625 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.74D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000395 0.000810 -0.000987 Rot= 1.000000 -0.000068 -0.000000 0.000169 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8566714625 A.U. after 6 cycles NFock= 6 Conv=0.30D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000890610 0.002567880 -0.002263223 2 6 -0.000961897 -0.004099248 0.002278862 3 6 -0.000873959 0.004099265 0.002313838 4 1 0.000914792 -0.002567825 -0.002253775 5 1 -0.000082315 0.000134790 0.000085491 6 1 0.000112669 -0.000096012 -0.000116974 7 1 0.000001001 -0.000134872 0.000118529 8 1 -0.000000902 0.000096022 -0.000162749 ------------------------------------------------------------------- Cartesian Forces: Max 0.004099265 RMS 0.001719970 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002836973 RMS 0.000837994 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 175 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01297 0.05222 0.05349 0.05449 0.15973 Eigenvalues --- 0.16000 0.16000 0.16000 0.16126 0.16719 Eigenvalues --- 0.28263 0.34626 0.34636 0.34636 0.34636 Eigenvalues --- 0.34648 0.355761000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.13447743D-06 EMin= 1.29697382D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00309182 RMS(Int)= 0.00000763 Iteration 2 RMS(Cart)= 0.00000742 RMS(Int)= 0.00000161 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000161 Iteration 1 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06420 0.00001 0.00000 -0.00003 -0.00003 2.06417 R2 2.89836 0.00003 0.00000 0.00032 0.00032 2.89868 R3 2.06548 0.00007 0.00000 -0.00002 -0.00002 2.06546 R4 2.06260 -0.00008 0.00000 -0.00004 -0.00004 2.06257 R5 2.06420 0.00001 0.00000 -0.00003 -0.00003 2.06417 R6 2.06548 0.00007 0.00000 -0.00002 -0.00002 2.06546 R7 2.06260 -0.00008 0.00000 -0.00004 -0.00004 2.06257 A1 1.94800 0.00004 0.00000 0.00008 0.00008 1.94808 A2 1.85145 0.00097 0.00000 0.00275 0.00275 1.85419 A3 1.89502 -0.00094 0.00000 -0.00281 -0.00281 1.89221 A4 1.93565 0.00056 0.00000 0.00160 0.00160 1.93726 A5 1.95513 -0.00059 0.00000 -0.00140 -0.00140 1.95372 A6 1.87405 0.00002 0.00000 -0.00009 -0.00008 1.87396 A7 1.94801 0.00004 0.00000 0.00008 0.00008 1.94809 A8 1.93566 0.00056 0.00000 0.00160 0.00160 1.93726 A9 1.95512 -0.00059 0.00000 -0.00140 -0.00140 1.95372 A10 1.85144 0.00097 0.00000 0.00275 0.00275 1.85419 A11 1.89502 -0.00094 0.00000 -0.00281 -0.00281 1.89221 A12 1.87404 0.00002 0.00000 -0.00009 -0.00008 1.87396 D1 1.51843 -0.00284 0.00000 0.00000 0.00000 1.51843 D2 -2.70439 -0.00123 0.00000 0.00455 0.00455 -2.69984 D3 -0.61080 -0.00122 0.00000 0.00460 0.00460 -0.60621 D4 -2.70439 -0.00123 0.00000 0.00455 0.00455 -2.69984 D5 -0.64403 0.00038 0.00000 0.00909 0.00910 -0.63493 D6 1.44956 0.00039 0.00000 0.00914 0.00914 1.45870 D7 -0.61080 -0.00122 0.00000 0.00460 0.00460 -0.60621 D8 1.44956 0.00039 0.00000 0.00914 0.00914 1.45871 D9 -2.74003 0.00040 0.00000 0.00919 0.00919 -2.73085 Item Value Threshold Converged? Maximum Force 0.000131 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.006697 0.001800 NO RMS Displacement 0.003093 0.001200 NO Predicted change in Energy=-3.053695D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.097875 -0.691524 0.252034 2 6 0 0.006512 0.004904 1.087041 3 6 0 1.430818 -0.004902 1.656384 4 1 0 2.082035 0.691524 1.123419 5 1 0 -0.718860 -0.311122 1.841098 6 1 0 -0.289639 0.998629 0.746309 7 1 0 1.436533 0.311121 2.702682 8 1 0 1.880236 -0.998628 1.613685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092312 0.000000 3 C 2.186447 1.533915 0.000000 4 H 2.724728 2.186451 1.092312 0.000000 5 H 1.747986 1.092995 2.179221 3.060290 0.000000 6 H 1.771355 1.091464 2.189813 2.421026 1.760182 7 H 3.060291 2.179226 1.092997 1.747985 2.403171 8 H 2.421019 2.189812 1.091464 1.771355 2.698089 6 7 8 6 H 0.000000 7 H 2.698098 0.000000 8 H 3.074043 1.760179 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.9488141 19.8694608 19.7950726 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1448810010 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.74D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000368 -0.000785 0.000921 Rot= 1.000000 0.000066 0.000000 -0.000164 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8566745240 A.U. after 6 cycles NFock= 6 Conv=0.39D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000839604 0.002337353 -0.002054291 2 6 -0.000849493 -0.003562403 0.002051349 3 6 -0.000798563 0.003562413 0.002071538 4 1 0.000807735 -0.002337295 -0.002067266 5 1 0.000000679 -0.000000002 0.000000779 6 1 0.000001346 0.000000045 -0.000000453 7 1 -0.000000733 -0.000000084 -0.000000048 8 1 -0.000000576 -0.000000027 -0.000001609 ------------------------------------------------------------------- Cartesian Forces: Max 0.003562413 RMS 0.001527762 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002547971 RMS 0.000750248 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 175 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.06D-06 DEPred=-3.05D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.14D-02 DXNew= 5.0454D-01 6.4211D-02 Trust test= 1.00D+00 RLast= 2.14D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01294 0.05237 0.05347 0.05432 0.15973 Eigenvalues --- 0.16000 0.16000 0.16000 0.16125 0.16718 Eigenvalues --- 0.28263 0.34625 0.34636 0.34636 0.34636 Eigenvalues --- 0.34648 0.355761000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.29357963D-02 Quartic linear search produced a step of 0.00142. Iteration 1 RMS(Cart)= 0.00001412 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06417 0.00000 -0.00000 -0.00000 -0.00000 2.06417 R2 2.89868 0.00000 0.00000 0.00000 0.00000 2.89868 R3 2.06546 0.00000 -0.00000 -0.00000 -0.00000 2.06546 R4 2.06257 -0.00000 -0.00000 -0.00000 -0.00000 2.06257 R5 2.06417 0.00000 -0.00000 -0.00000 -0.00000 2.06417 R6 2.06546 0.00000 -0.00000 -0.00000 -0.00000 2.06546 R7 2.06257 -0.00000 -0.00000 -0.00000 -0.00000 2.06257 A1 1.94808 -0.00001 0.00000 -0.00002 -0.00002 1.94806 A2 1.85419 0.00087 0.00000 0.00001 0.00001 1.85420 A3 1.89221 -0.00083 -0.00000 0.00001 0.00000 1.89221 A4 1.93726 0.00046 0.00000 -0.00000 0.00000 1.93726 A5 1.95372 -0.00046 -0.00000 -0.00000 -0.00000 1.95372 A6 1.87396 0.00001 -0.00000 0.00001 0.00001 1.87398 A7 1.94809 -0.00001 0.00000 -0.00002 -0.00002 1.94806 A8 1.93726 0.00046 0.00000 -0.00000 0.00000 1.93727 A9 1.95372 -0.00046 -0.00000 -0.00000 -0.00000 1.95372 A10 1.85419 0.00087 0.00000 0.00001 0.00001 1.85420 A11 1.89221 -0.00083 -0.00000 0.00001 0.00000 1.89221 A12 1.87396 0.00001 -0.00000 0.00001 0.00001 1.87397 D1 1.51843 -0.00255 0.00000 0.00000 0.00000 1.51843 D2 -2.69984 -0.00116 0.00001 -0.00001 0.00000 -2.69984 D3 -0.60621 -0.00114 0.00001 0.00001 0.00002 -0.60619 D4 -2.69984 -0.00116 0.00001 -0.00001 0.00000 -2.69984 D5 -0.63493 0.00023 0.00001 -0.00001 0.00000 -0.63493 D6 1.45870 0.00024 0.00001 0.00000 0.00002 1.45872 D7 -0.60621 -0.00114 0.00001 0.00001 0.00002 -0.60619 D8 1.45871 0.00024 0.00001 0.00000 0.00002 1.45872 D9 -2.73085 0.00026 0.00001 0.00002 0.00003 -2.73081 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000039 0.001800 YES RMS Displacement 0.000014 0.001200 YES Predicted change in Energy=-7.797619D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0923 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5339 -DE/DX = 0.0 ! ! R3 R(2,5) 1.093 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0915 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0923 -DE/DX = 0.0 ! ! R6 R(3,7) 1.093 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0915 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.6169 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.2375 -DE/DX = 0.0009 ! ! A3 A(1,2,6) 108.4156 -DE/DX = -0.0008 ! ! A4 A(3,2,5) 110.9967 -DE/DX = 0.0005 ! ! A5 A(3,2,6) 111.9401 -DE/DX = -0.0005 ! ! A6 A(5,2,6) 107.3703 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.6172 -DE/DX = 0.0 ! ! A8 A(2,3,7) 110.997 -DE/DX = 0.0005 ! ! A9 A(2,3,8) 111.9399 -DE/DX = -0.0005 ! ! A10 A(4,3,7) 106.2373 -DE/DX = 0.0009 ! ! A11 A(4,3,8) 108.4156 -DE/DX = -0.0008 ! ! A12 A(7,3,8) 107.3699 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 86.9998 -DE/DX = -0.0025 ! ! D2 D(1,2,3,7) -154.6894 -DE/DX = -0.0012 ! ! D3 D(1,2,3,8) -34.7331 -DE/DX = -0.0011 ! ! D4 D(5,2,3,4) -154.6896 -DE/DX = -0.0012 ! ! D5 D(5,2,3,7) -36.3788 -DE/DX = 0.0002 ! ! D6 D(5,2,3,8) 83.5774 -DE/DX = 0.0002 ! ! D7 D(6,2,3,4) -34.733 -DE/DX = -0.0011 ! ! D8 D(6,2,3,7) 83.5778 -DE/DX = 0.0002 ! ! D9 D(6,2,3,8) -156.466 -DE/DX = 0.0003 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00076826 RMS(Int)= 0.00126514 Iteration 2 RMS(Cart)= 0.00000131 RMS(Int)= 0.00126514 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126514 Iteration 1 RMS(Cart)= 0.00045187 RMS(Int)= 0.00074379 Iteration 2 RMS(Cart)= 0.00026580 RMS(Int)= 0.00082900 Iteration 3 RMS(Cart)= 0.00015633 RMS(Int)= 0.00094404 Iteration 4 RMS(Cart)= 0.00009194 RMS(Int)= 0.00102685 Iteration 5 RMS(Cart)= 0.00005407 RMS(Int)= 0.00107952 Iteration 6 RMS(Cart)= 0.00003179 RMS(Int)= 0.00111166 Iteration 7 RMS(Cart)= 0.00001870 RMS(Int)= 0.00113092 Iteration 8 RMS(Cart)= 0.00001099 RMS(Int)= 0.00114237 Iteration 9 RMS(Cart)= 0.00000647 RMS(Int)= 0.00114914 Iteration 10 RMS(Cart)= 0.00000380 RMS(Int)= 0.00115314 Iteration 11 RMS(Cart)= 0.00000224 RMS(Int)= 0.00115549 Iteration 12 RMS(Cart)= 0.00000131 RMS(Int)= 0.00115687 Iteration 13 RMS(Cart)= 0.00000077 RMS(Int)= 0.00115769 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.099395 -0.693396 0.253625 2 6 0 0.006895 0.005773 1.086098 3 6 0 1.431190 -0.005771 1.655438 4 1 0 2.082039 0.693397 1.125620 5 1 0 -0.717498 -0.310386 1.841040 6 1 0 -0.289877 0.999432 0.745712 7 1 0 1.435587 0.310385 2.701701 8 1 0 1.880820 -0.999431 1.613417 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092313 0.000000 3 C 2.186458 1.533916 0.000000 4 H 2.728045 2.186461 1.092312 0.000000 5 H 1.746033 1.092995 2.178096 3.058891 0.000000 6 H 1.773161 1.091464 2.190914 2.421565 1.760177 7 H 3.058893 2.178101 1.092997 1.746032 2.400390 8 H 2.421558 2.190912 1.091464 1.773161 2.697750 6 7 8 6 H 0.000000 7 H 2.697759 0.000000 8 H 3.075758 1.760174 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.9507231 19.8754554 19.7890926 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1450080047 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.74D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000397 0.000806 -0.000992 Rot= 1.000000 -0.000067 -0.000000 0.000168 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8566173213 A.U. after 6 cycles NFock= 6 Conv=0.30D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000900532 0.002572964 -0.002287490 2 6 -0.000972113 -0.004106597 0.002303559 3 6 -0.000883583 0.004106612 0.002338768 4 1 0.000924332 -0.002572906 -0.002278198 5 1 -0.000082065 0.000135442 0.000084923 6 1 0.000112414 -0.000096625 -0.000116946 7 1 0.000001218 -0.000135527 0.000117944 8 1 -0.000000734 0.000096636 -0.000162561 ------------------------------------------------------------------- Cartesian Forces: Max 0.004106612 RMS 0.001728372 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002854217 RMS 0.000843027 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 176 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01293 0.05220 0.05347 0.05448 0.15973 Eigenvalues --- 0.16000 0.16000 0.16000 0.16126 0.16718 Eigenvalues --- 0.28263 0.34625 0.34636 0.34636 0.34636 Eigenvalues --- 0.34648 0.355761000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.16611609D-06 EMin= 1.29326175D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00310571 RMS(Int)= 0.00000770 Iteration 2 RMS(Cart)= 0.00000748 RMS(Int)= 0.00000162 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000162 Iteration 1 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06417 0.00001 0.00000 -0.00003 -0.00003 2.06414 R2 2.89868 0.00003 0.00000 0.00033 0.00033 2.89901 R3 2.06546 0.00007 0.00000 -0.00002 -0.00002 2.06544 R4 2.06257 -0.00008 0.00000 -0.00003 -0.00003 2.06253 R5 2.06417 0.00001 0.00000 -0.00003 -0.00003 2.06414 R6 2.06546 0.00007 0.00000 -0.00002 -0.00002 2.06544 R7 2.06257 -0.00008 0.00000 -0.00003 -0.00003 2.06253 A1 1.94809 0.00004 0.00000 0.00008 0.00008 1.94817 A2 1.85122 0.00098 0.00000 0.00276 0.00276 1.85398 A3 1.89504 -0.00095 0.00000 -0.00282 -0.00282 1.89221 A4 1.93569 0.00056 0.00000 0.00161 0.00161 1.93730 A5 1.95527 -0.00059 0.00000 -0.00141 -0.00141 1.95387 A6 1.87396 0.00002 0.00000 -0.00009 -0.00009 1.87387 A7 1.94810 0.00004 0.00000 0.00008 0.00008 1.94818 A8 1.93570 0.00056 0.00000 0.00161 0.00161 1.93731 A9 1.95527 -0.00059 0.00000 -0.00141 -0.00141 1.95387 A10 1.85122 0.00098 0.00000 0.00276 0.00276 1.85397 A11 1.89504 -0.00095 0.00000 -0.00282 -0.00282 1.89222 A12 1.87395 0.00002 0.00000 -0.00009 -0.00009 1.87387 D1 1.52716 -0.00285 0.00000 0.00000 0.00000 1.52716 D2 -2.69587 -0.00123 0.00000 0.00457 0.00457 -2.69130 D3 -0.60227 -0.00122 0.00000 0.00462 0.00462 -0.59766 D4 -2.69587 -0.00123 0.00000 0.00457 0.00457 -2.69130 D5 -0.63571 0.00038 0.00000 0.00913 0.00913 -0.62657 D6 1.45789 0.00039 0.00000 0.00918 0.00918 1.46707 D7 -0.60227 -0.00122 0.00000 0.00462 0.00462 -0.59765 D8 1.45789 0.00039 0.00000 0.00918 0.00918 1.46707 D9 -2.73170 0.00040 0.00000 0.00923 0.00923 -2.72247 Item Value Threshold Converged? Maximum Force 0.000131 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.006716 0.001800 NO RMS Displacement 0.003107 0.001200 NO Predicted change in Energy=-3.069441D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.099197 -0.694661 0.254767 2 6 0 0.006455 0.004928 1.086949 3 6 0 1.430922 -0.004926 1.656357 4 1 0 2.081109 0.694661 1.126311 5 1 0 -0.719420 -0.307024 1.842201 6 1 0 -0.288269 0.997718 0.742336 7 1 0 1.436179 0.307023 2.703867 8 1 0 1.881982 -0.997718 1.609863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092298 0.000000 3 C 2.186654 1.534088 0.000000 4 H 2.728285 2.186657 1.092297 0.000000 5 H 1.747823 1.092984 2.179397 3.059221 0.000000 6 H 1.771332 1.091446 2.190056 2.419346 1.760098 7 H 3.059223 2.179402 1.092986 1.747822 2.401276 8 H 2.419339 2.190054 1.091445 1.771333 2.701542 6 7 8 6 H 0.000000 7 H 2.701552 0.000000 8 H 3.073167 1.760095 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.9569385 19.8655214 19.7906849 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1428658522 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.74D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000371 -0.000785 0.000929 Rot= 1.000000 0.000065 0.000000 -0.000164 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8566203986 A.U. after 6 cycles NFock= 6 Conv=0.40D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000848589 0.002341971 -0.002076447 2 6 -0.000858523 -0.003569559 0.002073488 3 6 -0.000807281 0.003569568 0.002093800 4 1 0.000816497 -0.002341909 -0.002089510 5 1 0.000000687 -0.000000006 0.000000799 6 1 0.000001364 0.000000048 -0.000000456 7 1 -0.000000748 -0.000000084 -0.000000041 8 1 -0.000000585 -0.000000029 -0.000001632 ------------------------------------------------------------------- Cartesian Forces: Max 0.003569568 RMS 0.001535544 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002563704 RMS 0.000754856 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 176 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.08D-06 DEPred=-3.07D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.15D-02 DXNew= 5.0454D-01 6.4479D-02 Trust test= 1.00D+00 RLast= 2.15D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01290 0.05236 0.05346 0.05432 0.15972 Eigenvalues --- 0.16000 0.16000 0.16000 0.16125 0.16717 Eigenvalues --- 0.28263 0.34625 0.34636 0.34636 0.34636 Eigenvalues --- 0.34648 0.355771000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.28984207D-02 Quartic linear search produced a step of 0.00145. Iteration 1 RMS(Cart)= 0.00001429 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06414 0.00000 -0.00000 -0.00000 -0.00000 2.06414 R2 2.89901 0.00000 0.00000 0.00000 0.00000 2.89901 R3 2.06544 0.00000 -0.00000 -0.00000 -0.00000 2.06544 R4 2.06253 -0.00000 -0.00000 -0.00000 -0.00000 2.06253 R5 2.06414 0.00000 -0.00000 -0.00000 -0.00000 2.06414 R6 2.06544 0.00000 -0.00000 -0.00000 -0.00000 2.06544 R7 2.06253 -0.00000 -0.00000 -0.00000 -0.00000 2.06253 A1 1.94817 -0.00001 0.00000 -0.00003 -0.00002 1.94815 A2 1.85398 0.00088 0.00000 0.00001 0.00001 1.85399 A3 1.89221 -0.00083 -0.00000 0.00001 0.00000 1.89222 A4 1.93730 0.00046 0.00000 -0.00000 0.00000 1.93730 A5 1.95387 -0.00046 -0.00000 -0.00000 -0.00000 1.95386 A6 1.87387 0.00001 -0.00000 0.00001 0.00001 1.87389 A7 1.94818 -0.00001 0.00000 -0.00003 -0.00002 1.94815 A8 1.93731 0.00046 0.00000 -0.00000 0.00000 1.93731 A9 1.95387 -0.00046 -0.00000 -0.00000 -0.00000 1.95386 A10 1.85397 0.00088 0.00000 0.00001 0.00001 1.85399 A11 1.89222 -0.00083 -0.00000 0.00001 0.00000 1.89222 A12 1.87387 0.00001 -0.00000 0.00001 0.00001 1.87388 D1 1.52716 -0.00256 0.00000 0.00000 0.00000 1.52716 D2 -2.69130 -0.00117 0.00001 -0.00001 0.00000 -2.69130 D3 -0.59766 -0.00115 0.00001 0.00001 0.00002 -0.59764 D4 -2.69130 -0.00117 0.00001 -0.00001 0.00000 -2.69130 D5 -0.62657 0.00023 0.00001 -0.00001 0.00000 -0.62657 D6 1.46707 0.00025 0.00001 0.00000 0.00002 1.46709 D7 -0.59765 -0.00115 0.00001 0.00001 0.00002 -0.59764 D8 1.46707 0.00025 0.00001 0.00000 0.00002 1.46709 D9 -2.72247 0.00026 0.00001 0.00002 0.00003 -2.72244 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000039 0.001800 YES RMS Displacement 0.000014 0.001200 YES Predicted change in Energy=-7.836872D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0923 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5341 -DE/DX = 0.0 ! ! R3 R(2,5) 1.093 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0914 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0923 -DE/DX = 0.0 ! ! R6 R(3,7) 1.093 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0914 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.622 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.2251 -DE/DX = 0.0009 ! ! A3 A(1,2,6) 108.4159 -DE/DX = -0.0008 ! ! A4 A(3,2,5) 110.9992 -DE/DX = 0.0005 ! ! A5 A(3,2,6) 111.9484 -DE/DX = -0.0005 ! ! A6 A(5,2,6) 107.365 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.6223 -DE/DX = 0.0 ! ! A8 A(2,3,7) 110.9995 -DE/DX = 0.0005 ! ! A9 A(2,3,8) 111.9482 -DE/DX = -0.0005 ! ! A10 A(4,3,7) 106.2249 -DE/DX = 0.0009 ! ! A11 A(4,3,8) 108.4159 -DE/DX = -0.0008 ! ! A12 A(7,3,8) 107.3646 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 87.4998 -DE/DX = -0.0026 ! ! D2 D(1,2,3,7) -154.2 -DE/DX = -0.0012 ! ! D3 D(1,2,3,8) -34.2432 -DE/DX = -0.0012 ! ! D4 D(5,2,3,4) -154.2002 -DE/DX = -0.0012 ! ! D5 D(5,2,3,7) -35.9001 -DE/DX = 0.0002 ! ! D6 D(5,2,3,8) 84.0568 -DE/DX = 0.0002 ! ! D7 D(6,2,3,4) -34.243 -DE/DX = -0.0012 ! ! D8 D(6,2,3,7) 84.0571 -DE/DX = 0.0002 ! ! D9 D(6,2,3,8) -155.9861 -DE/DX = 0.0003 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00076903 RMS(Int)= 0.00126511 Iteration 2 RMS(Cart)= 0.00000131 RMS(Int)= 0.00126511 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126511 Iteration 1 RMS(Cart)= 0.00045230 RMS(Int)= 0.00074374 Iteration 2 RMS(Cart)= 0.00026604 RMS(Int)= 0.00082894 Iteration 3 RMS(Cart)= 0.00015646 RMS(Int)= 0.00094397 Iteration 4 RMS(Cart)= 0.00009201 RMS(Int)= 0.00102677 Iteration 5 RMS(Cart)= 0.00005411 RMS(Int)= 0.00107943 Iteration 6 RMS(Cart)= 0.00003182 RMS(Int)= 0.00111156 Iteration 7 RMS(Cart)= 0.00001871 RMS(Int)= 0.00113081 Iteration 8 RMS(Cart)= 0.00001100 RMS(Int)= 0.00114226 Iteration 9 RMS(Cart)= 0.00000647 RMS(Int)= 0.00114903 Iteration 10 RMS(Cart)= 0.00000380 RMS(Int)= 0.00115302 Iteration 11 RMS(Cart)= 0.00000224 RMS(Int)= 0.00115537 Iteration 12 RMS(Cart)= 0.00000132 RMS(Int)= 0.00115676 Iteration 13 RMS(Cart)= 0.00000077 RMS(Int)= 0.00115757 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.100721 -0.696525 0.256367 2 6 0 0.006840 0.005794 1.086002 3 6 0 1.431296 -0.005791 1.655406 4 1 0 2.081110 0.696525 1.128520 5 1 0 -0.718052 -0.306292 1.842143 6 1 0 -0.288511 0.998518 0.741736 7 1 0 1.435228 0.306291 2.702882 8 1 0 1.882572 -0.998517 1.609595 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092298 0.000000 3 C 2.186664 1.534089 0.000000 4 H 2.731598 2.186667 1.092298 0.000000 5 H 1.745871 1.092984 2.178272 3.057811 0.000000 6 H 1.773138 1.091445 2.191156 2.419898 1.760094 7 H 3.057812 2.178277 1.092986 1.745870 2.398487 8 H 2.419891 2.191155 1.091445 1.773138 2.701203 6 7 8 6 H 0.000000 7 H 2.701213 0.000000 8 H 3.074887 1.760091 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.9588522 19.8715170 19.7847084 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1429946177 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.74D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000398 0.000803 -0.000996 Rot= 1.000000 -0.000067 -0.000000 0.000168 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8565628680 A.U. after 6 cycles NFock= 6 Conv=0.30D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000909943 0.002576377 -0.002310514 2 6 -0.000981790 -0.004111373 0.002327031 3 6 -0.000892754 0.004111387 0.002362440 4 1 0.000933385 -0.002576314 -0.002301365 5 1 -0.000081811 0.000136091 0.000084347 6 1 0.000112158 -0.000097242 -0.000116918 7 1 0.000001434 -0.000136181 0.000117352 8 1 -0.000000566 0.000097254 -0.000162372 ------------------------------------------------------------------- Cartesian Forces: Max 0.004111387 RMS 0.001735767 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002869824 RMS 0.000847580 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 177 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01290 0.05218 0.05346 0.05448 0.15972 Eigenvalues --- 0.16000 0.16000 0.16000 0.16126 0.16717 Eigenvalues --- 0.28263 0.34625 0.34636 0.34636 0.34636 Eigenvalues --- 0.34648 0.355771000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.19816983D-06 EMin= 1.28952788D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00311975 RMS(Int)= 0.00000777 Iteration 2 RMS(Cart)= 0.00000754 RMS(Int)= 0.00000164 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000164 Iteration 1 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06414 0.00001 0.00000 -0.00003 -0.00003 2.06412 R2 2.89901 0.00003 0.00000 0.00033 0.00033 2.89934 R3 2.06544 0.00007 0.00000 -0.00002 -0.00002 2.06542 R4 2.06253 -0.00008 0.00000 -0.00003 -0.00003 2.06250 R5 2.06414 0.00001 0.00000 -0.00003 -0.00003 2.06412 R6 2.06544 0.00007 0.00000 -0.00002 -0.00002 2.06542 R7 2.06253 -0.00008 0.00000 -0.00003 -0.00003 2.06250 A1 1.94818 0.00004 0.00000 0.00008 0.00008 1.94826 A2 1.85100 0.00099 0.00000 0.00277 0.00277 1.85377 A3 1.89504 -0.00096 0.00000 -0.00283 -0.00284 1.89221 A4 1.93573 0.00056 0.00000 0.00162 0.00162 1.93735 A5 1.95542 -0.00059 0.00000 -0.00141 -0.00141 1.95401 A6 1.87387 0.00002 0.00000 -0.00009 -0.00009 1.87378 A7 1.94819 0.00004 0.00000 0.00008 0.00008 1.94826 A8 1.93574 0.00056 0.00000 0.00162 0.00162 1.93736 A9 1.95542 -0.00059 0.00000 -0.00141 -0.00141 1.95401 A10 1.85100 0.00099 0.00000 0.00277 0.00277 1.85377 A11 1.89504 -0.00096 0.00000 -0.00283 -0.00284 1.89221 A12 1.87386 0.00002 0.00000 -0.00009 -0.00009 1.87377 D1 1.53588 -0.00287 0.00000 0.00000 0.00000 1.53589 D2 -2.68732 -0.00124 0.00000 0.00458 0.00459 -2.68274 D3 -0.59372 -0.00123 0.00000 0.00464 0.00464 -0.58909 D4 -2.68733 -0.00124 0.00000 0.00458 0.00459 -2.68274 D5 -0.62735 0.00039 0.00000 0.00917 0.00917 -0.61818 D6 1.46625 0.00040 0.00000 0.00922 0.00922 1.47547 D7 -0.59372 -0.00123 0.00000 0.00464 0.00464 -0.58908 D8 1.46626 0.00040 0.00000 0.00922 0.00922 1.47548 D9 -2.72332 0.00041 0.00000 0.00927 0.00927 -2.71405 Item Value Threshold Converged? Maximum Force 0.000131 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.006735 0.001800 NO RMS Displacement 0.003121 0.001200 NO Predicted change in Energy=-3.085404D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.100523 -0.697788 0.257517 2 6 0 0.006397 0.004948 1.086861 3 6 0 1.431025 -0.004946 1.656334 4 1 0 2.080174 0.697789 1.129217 5 1 0 -0.719982 -0.302906 1.843293 6 1 0 -0.286896 0.996783 0.738353 7 1 0 1.435833 0.302906 2.705046 8 1 0 1.883733 -0.996783 1.606030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092283 0.000000 3 C 2.186860 1.534263 0.000000 4 H 2.731837 2.186864 1.092283 0.000000 5 H 1.747669 1.092973 2.179579 3.058131 0.000000 6 H 1.771302 1.091428 2.190297 2.417683 1.760014 7 H 3.058132 2.179584 1.092974 1.747668 2.399409 8 H 2.417676 2.190296 1.091428 1.771302 2.705012 6 7 8 6 H 0.000000 7 H 2.705021 0.000000 8 H 3.072263 1.760011 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.9651206 19.8615198 19.7862892 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1408329950 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.74D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000375 -0.000784 0.000938 Rot= 1.000000 0.000065 0.000000 -0.000164 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8565659613 A.U. after 6 cycles NFock= 6 Conv=0.40D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000857045 0.002344917 -0.002097336 2 6 -0.000867011 -0.003574162 0.002094363 3 6 -0.000815520 0.003574171 0.002114772 4 1 0.000824769 -0.002344851 -0.002110470 5 1 0.000000694 -0.000000011 0.000000817 6 1 0.000001382 0.000000052 -0.000000459 7 1 -0.000000764 -0.000000086 -0.000000032 8 1 -0.000000593 -0.000000031 -0.000001655 ------------------------------------------------------------------- Cartesian Forces: Max 0.003574171 RMS 0.001542311 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002577781 RMS 0.000758975 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 177 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.09D-06 DEPred=-3.09D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.16D-02 DXNew= 5.0454D-01 6.4751D-02 Trust test= 1.00D+00 RLast= 2.16D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01286 0.05234 0.05345 0.05432 0.15972 Eigenvalues --- 0.16000 0.16000 0.16000 0.16125 0.16716 Eigenvalues --- 0.28262 0.34625 0.34636 0.34636 0.34636 Eigenvalues --- 0.34648 0.355771000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.28608479D-02 Quartic linear search produced a step of 0.00148. Iteration 1 RMS(Cart)= 0.00001445 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06412 0.00000 -0.00000 -0.00000 -0.00000 2.06412 R2 2.89934 0.00000 0.00000 0.00000 0.00000 2.89934 R3 2.06542 0.00000 -0.00000 -0.00000 -0.00000 2.06542 R4 2.06250 -0.00000 -0.00000 -0.00000 -0.00000 2.06250 R5 2.06412 0.00000 -0.00000 -0.00000 -0.00000 2.06412 R6 2.06542 0.00000 -0.00000 -0.00000 -0.00000 2.06542 R7 2.06250 -0.00000 -0.00000 -0.00000 -0.00000 2.06250 A1 1.94826 -0.00001 0.00000 -0.00003 -0.00003 1.94823 A2 1.85377 0.00088 0.00000 0.00001 0.00001 1.85378 A3 1.89221 -0.00084 -0.00000 0.00001 0.00000 1.89221 A4 1.93735 0.00046 0.00000 -0.00000 0.00000 1.93735 A5 1.95401 -0.00046 -0.00000 -0.00000 -0.00000 1.95401 A6 1.87378 0.00001 -0.00000 0.00001 0.00001 1.87379 A7 1.94826 -0.00001 0.00000 -0.00003 -0.00003 1.94824 A8 1.93736 0.00046 0.00000 -0.00000 0.00000 1.93736 A9 1.95401 -0.00046 -0.00000 -0.00000 -0.00000 1.95400 A10 1.85377 0.00088 0.00000 0.00001 0.00001 1.85378 A11 1.89221 -0.00084 -0.00000 0.00001 0.00000 1.89221 A12 1.87377 0.00001 -0.00000 0.00001 0.00001 1.87379 D1 1.53589 -0.00258 0.00000 0.00000 0.00000 1.53589 D2 -2.68274 -0.00117 0.00001 -0.00001 0.00000 -2.68274 D3 -0.58909 -0.00116 0.00001 0.00001 0.00002 -0.58907 D4 -2.68274 -0.00117 0.00001 -0.00001 0.00000 -2.68274 D5 -0.61818 0.00023 0.00001 -0.00001 0.00000 -0.61818 D6 1.47547 0.00025 0.00001 0.00000 0.00002 1.47549 D7 -0.58908 -0.00116 0.00001 0.00001 0.00002 -0.58906 D8 1.47548 0.00025 0.00001 0.00000 0.00002 1.47550 D9 -2.71405 0.00026 0.00001 0.00002 0.00004 -2.71402 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000040 0.001800 YES RMS Displacement 0.000014 0.001200 YES Predicted change in Energy=-7.870905D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0923 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5343 -DE/DX = 0.0 ! ! R3 R(2,5) 1.093 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0914 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0923 -DE/DX = 0.0 ! ! R6 R(3,7) 1.093 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0914 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.627 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.2134 -DE/DX = 0.0009 ! ! A3 A(1,2,6) 108.4155 -DE/DX = -0.0008 ! ! A4 A(3,2,5) 111.002 -DE/DX = 0.0005 ! ! A5 A(3,2,6) 111.9565 -DE/DX = -0.0005 ! ! A6 A(5,2,6) 107.3596 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.6273 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.0024 -DE/DX = 0.0005 ! ! A9 A(2,3,8) 111.9563 -DE/DX = -0.0005 ! ! A10 A(4,3,7) 106.2132 -DE/DX = 0.0009 ! ! A11 A(4,3,8) 108.4156 -DE/DX = -0.0008 ! ! A12 A(7,3,8) 107.3592 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 87.9998 -DE/DX = -0.0026 ! ! D2 D(1,2,3,7) -153.7096 -DE/DX = -0.0012 ! ! D3 D(1,2,3,8) -33.7521 -DE/DX = -0.0012 ! ! D4 D(5,2,3,4) -153.7097 -DE/DX = -0.0012 ! ! D5 D(5,2,3,7) -35.4191 -DE/DX = 0.0002 ! ! D6 D(5,2,3,8) 84.5383 -DE/DX = 0.0002 ! ! D7 D(6,2,3,4) -33.7519 -DE/DX = -0.0012 ! ! D8 D(6,2,3,7) 84.5387 -DE/DX = 0.0002 ! ! D9 D(6,2,3,8) -155.5039 -DE/DX = 0.0003 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00076980 RMS(Int)= 0.00126508 Iteration 2 RMS(Cart)= 0.00000131 RMS(Int)= 0.00126508 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126508 Iteration 1 RMS(Cart)= 0.00045274 RMS(Int)= 0.00074369 Iteration 2 RMS(Cart)= 0.00026628 RMS(Int)= 0.00082889 Iteration 3 RMS(Cart)= 0.00015660 RMS(Int)= 0.00094390 Iteration 4 RMS(Cart)= 0.00009209 RMS(Int)= 0.00102669 Iteration 5 RMS(Cart)= 0.00005415 RMS(Int)= 0.00107934 Iteration 6 RMS(Cart)= 0.00003184 RMS(Int)= 0.00111146 Iteration 7 RMS(Cart)= 0.00001872 RMS(Int)= 0.00113071 Iteration 8 RMS(Cart)= 0.00001101 RMS(Int)= 0.00114215 Iteration 9 RMS(Cart)= 0.00000647 RMS(Int)= 0.00114891 Iteration 10 RMS(Cart)= 0.00000381 RMS(Int)= 0.00115290 Iteration 11 RMS(Cart)= 0.00000224 RMS(Int)= 0.00115525 Iteration 12 RMS(Cart)= 0.00000132 RMS(Int)= 0.00115664 Iteration 13 RMS(Cart)= 0.00000077 RMS(Int)= 0.00115745 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.102050 -0.699644 0.259126 2 6 0 0.006783 0.005811 1.085910 3 6 0 1.431401 -0.005809 1.655379 4 1 0 2.080171 0.699645 1.131435 5 1 0 -0.718607 -0.302178 1.843235 6 1 0 -0.287142 0.997579 0.737748 7 1 0 1.434877 0.302177 2.704056 8 1 0 1.884329 -0.997579 1.605762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092284 0.000000 3 C 2.186870 1.534264 0.000000 4 H 2.735146 2.186874 1.092284 0.000000 5 H 1.745716 1.092972 2.178453 3.056708 0.000000 6 H 1.773106 1.091428 2.191398 2.418249 1.760009 7 H 3.056710 2.178459 1.092974 1.745715 2.396612 8 H 2.418242 2.191396 1.091428 1.773107 2.704672 6 7 8 6 H 0.000000 7 H 2.704682 0.000000 8 H 3.073986 1.760006 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.9670380 19.8675159 19.7803167 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1409634564 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.74D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000400 0.000799 -0.001001 Rot= 1.000000 -0.000067 -0.000000 0.000167 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8565081379 A.U. after 6 cycles NFock= 6 Conv=0.30D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000918827 0.002578117 -0.002332259 2 6 -0.000990912 -0.004113573 0.002349242 3 6 -0.000901457 0.004113586 0.002384815 4 1 0.000941939 -0.002578048 -0.002323240 5 1 -0.000081553 0.000136738 0.000083764 6 1 0.000111902 -0.000097862 -0.000116890 7 1 0.000001650 -0.000136835 0.000116752 8 1 -0.000000397 0.000097876 -0.000162184 ------------------------------------------------------------------- Cartesian Forces: Max 0.004113586 RMS 0.001742145 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002883774 RMS 0.000851646 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 178 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01286 0.05217 0.05345 0.05447 0.15972 Eigenvalues --- 0.16000 0.16000 0.16000 0.16126 0.16716 Eigenvalues --- 0.28262 0.34625 0.34636 0.34636 0.34636 Eigenvalues --- 0.34648 0.355771000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.23062534D-06 EMin= 1.28577441D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00313395 RMS(Int)= 0.00000784 Iteration 2 RMS(Cart)= 0.00000761 RMS(Int)= 0.00000165 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000165 Iteration 1 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06412 0.00001 0.00000 -0.00003 -0.00003 2.06409 R2 2.89934 0.00003 0.00000 0.00033 0.00033 2.89967 R3 2.06542 0.00007 0.00000 -0.00002 -0.00002 2.06540 R4 2.06250 -0.00008 0.00000 -0.00003 -0.00003 2.06247 R5 2.06412 0.00001 0.00000 -0.00003 -0.00003 2.06409 R6 2.06542 0.00007 0.00000 -0.00002 -0.00002 2.06540 R7 2.06250 -0.00008 0.00000 -0.00003 -0.00003 2.06247 A1 1.94827 0.00004 0.00000 0.00008 0.00007 1.94835 A2 1.85080 0.00099 0.00000 0.00279 0.00278 1.85358 A3 1.89504 -0.00096 0.00000 -0.00285 -0.00285 1.89219 A4 1.93578 0.00057 0.00000 0.00163 0.00162 1.93741 A5 1.95556 -0.00059 0.00000 -0.00141 -0.00141 1.95415 A6 1.87377 0.00002 0.00000 -0.00009 -0.00009 1.87368 A7 1.94828 0.00004 0.00000 0.00008 0.00007 1.94835 A8 1.93579 0.00057 0.00000 0.00163 0.00162 1.93741 A9 1.95556 -0.00059 0.00000 -0.00141 -0.00141 1.95414 A10 1.85080 0.00099 0.00000 0.00279 0.00278 1.85358 A11 1.89504 -0.00096 0.00000 -0.00285 -0.00285 1.89219 A12 1.87377 0.00002 0.00000 -0.00009 -0.00009 1.87368 D1 1.54461 -0.00288 0.00000 0.00000 0.00000 1.54461 D2 -2.67876 -0.00125 0.00000 0.00460 0.00461 -2.67416 D3 -0.58515 -0.00124 0.00000 0.00466 0.00466 -0.58049 D4 -2.67877 -0.00125 0.00000 0.00460 0.00461 -2.67416 D5 -0.61896 0.00039 0.00000 0.00921 0.00921 -0.60975 D6 1.47466 0.00040 0.00000 0.00926 0.00926 1.48392 D7 -0.58515 -0.00124 0.00000 0.00466 0.00466 -0.58049 D8 1.47466 0.00040 0.00000 0.00926 0.00926 1.48392 D9 -2.71491 0.00041 0.00000 0.00931 0.00931 -2.70560 Item Value Threshold Converged? Maximum Force 0.000131 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.006755 0.001800 NO RMS Displacement 0.003135 0.001200 NO Predicted change in Energy=-3.101577D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.101852 -0.700908 0.260285 2 6 0 0.006335 0.004966 1.086777 3 6 0 1.431127 -0.004964 1.656315 4 1 0 2.079228 0.700908 1.132139 5 1 0 -0.720545 -0.298769 1.844373 6 1 0 -0.285519 0.995823 0.734358 7 1 0 1.435496 0.298768 2.706217 8 1 0 1.885490 -0.995823 1.602187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092269 0.000000 3 C 2.187067 1.534439 0.000000 4 H 2.735384 2.187070 1.092268 0.000000 5 H 1.747521 1.092960 2.179766 3.057018 0.000000 6 H 1.771263 1.091410 2.190538 2.416037 1.759929 7 H 3.057020 2.179772 1.092962 1.747520 2.397569 8 H 2.416031 2.190536 1.091410 1.771264 2.708497 6 7 8 6 H 0.000000 7 H 2.708507 0.000000 8 H 3.071329 1.759926 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.9733556 19.8574579 19.7818885 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1387836074 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.74D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000378 -0.000784 0.000947 Rot= 1.000000 0.000065 0.000000 -0.000164 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8565112476 A.U. after 6 cycles NFock= 6 Conv=0.40D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000864957 0.002346192 -0.002116921 2 6 -0.000874943 -0.003576213 0.002113937 3 6 -0.000823267 0.003576222 0.002134420 4 1 0.000832537 -0.002346120 -0.002130108 5 1 0.000000700 -0.000000016 0.000000835 6 1 0.000001399 0.000000056 -0.000000462 7 1 -0.000000781 -0.000000088 -0.000000023 8 1 -0.000000602 -0.000000032 -0.000001677 ------------------------------------------------------------------- Cartesian Forces: Max 0.003576222 RMS 0.001548054 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002590180 RMS 0.000762601 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 178 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.11D-06 DEPred=-3.10D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.17D-02 DXNew= 5.0454D-01 6.5026D-02 Trust test= 1.00D+00 RLast= 2.17D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01282 0.05233 0.05344 0.05431 0.15972 Eigenvalues --- 0.16000 0.16000 0.16000 0.16125 0.16715 Eigenvalues --- 0.28262 0.34625 0.34636 0.34636 0.34636 Eigenvalues --- 0.34648 0.355771000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.28230990D-02 Quartic linear search produced a step of 0.00151. Iteration 1 RMS(Cart)= 0.00001460 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06409 0.00000 -0.00000 0.00000 -0.00000 2.06409 R2 2.89967 0.00000 0.00000 0.00000 0.00000 2.89967 R3 2.06540 0.00000 -0.00000 -0.00000 -0.00000 2.06540 R4 2.06247 -0.00000 -0.00000 -0.00000 -0.00000 2.06247 R5 2.06409 0.00000 -0.00000 0.00000 -0.00000 2.06409 R6 2.06540 0.00000 -0.00000 -0.00000 -0.00000 2.06540 R7 2.06247 -0.00000 -0.00000 -0.00000 -0.00000 2.06247 A1 1.94835 -0.00001 0.00000 -0.00003 -0.00003 1.94832 A2 1.85358 0.00089 0.00000 0.00001 0.00001 1.85359 A3 1.89219 -0.00084 -0.00000 0.00001 0.00000 1.89219 A4 1.93741 0.00047 0.00000 -0.00000 0.00000 1.93741 A5 1.95415 -0.00046 -0.00000 -0.00000 -0.00000 1.95414 A6 1.87368 0.00001 -0.00000 0.00001 0.00001 1.87370 A7 1.94835 -0.00001 0.00000 -0.00003 -0.00003 1.94833 A8 1.93741 0.00047 0.00000 -0.00000 0.00000 1.93742 A9 1.95414 -0.00046 -0.00000 -0.00000 -0.00000 1.95414 A10 1.85358 0.00089 0.00000 0.00001 0.00001 1.85359 A11 1.89219 -0.00084 -0.00000 0.00001 0.00000 1.89219 A12 1.87368 0.00001 -0.00000 0.00001 0.00001 1.87369 D1 1.54461 -0.00259 0.00000 0.00000 0.00000 1.54461 D2 -2.67416 -0.00118 0.00001 -0.00001 0.00000 -2.67416 D3 -0.58049 -0.00116 0.00001 0.00001 0.00002 -0.58048 D4 -2.67416 -0.00118 0.00001 -0.00001 0.00000 -2.67416 D5 -0.60975 0.00023 0.00001 -0.00001 0.00000 -0.60975 D6 1.48392 0.00025 0.00001 0.00000 0.00002 1.48394 D7 -0.58049 -0.00116 0.00001 0.00001 0.00002 -0.58047 D8 1.48392 0.00025 0.00001 0.00000 0.00002 1.48394 D9 -2.70560 0.00026 0.00001 0.00002 0.00004 -2.70556 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000040 0.001800 YES RMS Displacement 0.000015 0.001200 YES Predicted change in Energy=-7.899690D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0923 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5344 -DE/DX = 0.0 ! ! R3 R(2,5) 1.093 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0914 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0923 -DE/DX = 0.0 ! ! R6 R(3,7) 1.093 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0914 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.632 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.2024 -DE/DX = 0.0009 ! ! A3 A(1,2,6) 108.4144 -DE/DX = -0.0008 ! ! A4 A(3,2,5) 111.0053 -DE/DX = 0.0005 ! ! A5 A(3,2,6) 111.9643 -DE/DX = -0.0005 ! ! A6 A(5,2,6) 107.3542 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.6323 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.0057 -DE/DX = 0.0005 ! ! A9 A(2,3,8) 111.9642 -DE/DX = -0.0005 ! ! A10 A(4,3,7) 106.2022 -DE/DX = 0.0009 ! ! A11 A(4,3,8) 108.4144 -DE/DX = -0.0008 ! ! A12 A(7,3,8) 107.3538 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 88.4998 -DE/DX = -0.0026 ! ! D2 D(1,2,3,7) -153.218 -DE/DX = -0.0012 ! ! D3 D(1,2,3,8) -33.2598 -DE/DX = -0.0012 ! ! D4 D(5,2,3,4) -153.2182 -DE/DX = -0.0012 ! ! D5 D(5,2,3,7) -34.936 -DE/DX = 0.0002 ! ! D6 D(5,2,3,8) 85.0222 -DE/DX = 0.0002 ! ! D7 D(6,2,3,4) -33.2597 -DE/DX = -0.0012 ! ! D8 D(6,2,3,7) 85.0225 -DE/DX = 0.0002 ! ! D9 D(6,2,3,8) -155.0193 -DE/DX = 0.0003 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00077057 RMS(Int)= 0.00126505 Iteration 2 RMS(Cart)= 0.00000130 RMS(Int)= 0.00126505 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126505 Iteration 1 RMS(Cart)= 0.00045317 RMS(Int)= 0.00074364 Iteration 2 RMS(Cart)= 0.00026652 RMS(Int)= 0.00082883 Iteration 3 RMS(Cart)= 0.00015673 RMS(Int)= 0.00094383 Iteration 4 RMS(Cart)= 0.00009216 RMS(Int)= 0.00102661 Iteration 5 RMS(Cart)= 0.00005419 RMS(Int)= 0.00107924 Iteration 6 RMS(Cart)= 0.00003186 RMS(Int)= 0.00111136 Iteration 7 RMS(Cart)= 0.00001873 RMS(Int)= 0.00113060 Iteration 8 RMS(Cart)= 0.00001102 RMS(Int)= 0.00114203 Iteration 9 RMS(Cart)= 0.00000648 RMS(Int)= 0.00114880 Iteration 10 RMS(Cart)= 0.00000381 RMS(Int)= 0.00115279 Iteration 11 RMS(Cart)= 0.00000224 RMS(Int)= 0.00115514 Iteration 12 RMS(Cart)= 0.00000132 RMS(Int)= 0.00115652 Iteration 13 RMS(Cart)= 0.00000077 RMS(Int)= 0.00115733 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.103383 -0.702756 0.261902 2 6 0 0.006723 0.005825 1.085822 3 6 0 1.431505 -0.005823 1.655356 4 1 0 2.079222 0.702756 1.134365 5 1 0 -0.719164 -0.298043 1.844316 6 1 0 -0.285770 0.996616 0.733748 7 1 0 1.434536 0.298043 2.705223 8 1 0 1.886092 -0.996616 1.601919 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092269 0.000000 3 C 2.187077 1.534440 0.000000 4 H 2.738689 2.187081 1.092269 0.000000 5 H 1.745569 1.092960 2.178641 3.055584 0.000000 6 H 1.773067 1.091410 2.191638 2.416617 1.759924 7 H 3.055586 2.178646 1.092962 1.745568 2.394766 8 H 2.416611 2.191636 1.091410 1.773068 2.708158 6 7 8 6 H 0.000000 7 H 2.708167 0.000000 8 H 3.073057 1.759921 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.9752753 19.8634541 19.7759205 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1389156957 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.74D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000402 0.000796 -0.001005 Rot= 1.000000 -0.000066 -0.000000 0.000166 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8564531669 A.U. after 6 cycles NFock= 6 Conv=0.30D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000927170 0.002578184 -0.002352689 2 6 -0.000999463 -0.004113196 0.002370154 3 6 -0.000909679 0.004113207 0.002405859 4 1 0.000949977 -0.002578107 -0.002343786 5 1 -0.000081289 0.000137383 0.000083174 6 1 0.000111645 -0.000098485 -0.000116862 7 1 0.000001867 -0.000137488 0.000116145 8 1 -0.000000228 0.000098502 -0.000161995 ------------------------------------------------------------------- Cartesian Forces: Max 0.004113207 RMS 0.001747497 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002896044 RMS 0.000855219 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 179 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01282 0.05215 0.05344 0.05447 0.15972 Eigenvalues --- 0.16000 0.16000 0.16000 0.16126 0.16715 Eigenvalues --- 0.28262 0.34625 0.34636 0.34636 0.34636 Eigenvalues --- 0.34648 0.355771000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.26346843D-06 EMin= 1.28200345D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00314830 RMS(Int)= 0.00000791 Iteration 2 RMS(Cart)= 0.00000768 RMS(Int)= 0.00000166 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000166 Iteration 1 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06409 0.00001 0.00000 -0.00003 -0.00003 2.06406 R2 2.89967 0.00003 0.00000 0.00033 0.00033 2.90001 R3 2.06540 0.00007 0.00000 -0.00002 -0.00002 2.06537 R4 2.06247 -0.00008 0.00000 -0.00003 -0.00003 2.06243 R5 2.06409 0.00001 0.00000 -0.00003 -0.00003 2.06406 R6 2.06540 0.00007 0.00000 -0.00002 -0.00002 2.06537 R7 2.06247 -0.00008 0.00000 -0.00003 -0.00003 2.06243 A1 1.94836 0.00004 0.00000 0.00008 0.00007 1.94843 A2 1.85061 0.00100 0.00000 0.00280 0.00279 1.85340 A3 1.89501 -0.00096 0.00000 -0.00286 -0.00286 1.89215 A4 1.93584 0.00057 0.00000 0.00163 0.00163 1.93747 A5 1.95570 -0.00059 0.00000 -0.00142 -0.00142 1.95428 A6 1.87368 0.00002 0.00000 -0.00009 -0.00009 1.87359 A7 1.94836 0.00004 0.00000 0.00008 0.00007 1.94844 A8 1.93585 0.00057 0.00000 0.00163 0.00163 1.93748 A9 1.95569 -0.00059 0.00000 -0.00142 -0.00142 1.95428 A10 1.85060 0.00100 0.00000 0.00280 0.00279 1.85340 A11 1.89502 -0.00096 0.00000 -0.00286 -0.00286 1.89216 A12 1.87367 0.00002 0.00000 -0.00009 -0.00009 1.87358 D1 1.55334 -0.00290 0.00000 0.00000 0.00000 1.55334 D2 -2.67018 -0.00125 0.00000 0.00462 0.00462 -2.66556 D3 -0.57656 -0.00124 0.00000 0.00468 0.00468 -0.57188 D4 -2.67019 -0.00125 0.00000 0.00462 0.00462 -2.66556 D5 -0.61052 0.00039 0.00000 0.00925 0.00925 -0.60128 D6 1.48310 0.00040 0.00000 0.00930 0.00930 1.49240 D7 -0.57655 -0.00124 0.00000 0.00468 0.00468 -0.57188 D8 1.48311 0.00040 0.00000 0.00930 0.00930 1.49241 D9 -2.70645 0.00041 0.00000 0.00935 0.00935 -2.69710 Item Value Threshold Converged? Maximum Force 0.000131 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.006775 0.001800 NO RMS Displacement 0.003149 0.001200 NO Predicted change in Energy=-3.117953D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.103185 -0.704018 0.263071 2 6 0 0.006272 0.004980 1.086697 3 6 0 1.431229 -0.004978 1.656301 4 1 0 2.078273 0.704019 1.135076 5 1 0 -0.721110 -0.294611 1.845442 6 1 0 -0.284139 0.994838 0.730351 7 1 0 1.435169 0.294610 2.707380 8 1 0 1.887252 -0.994838 1.598334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092254 0.000000 3 C 2.187275 1.534617 0.000000 4 H 2.738926 2.187277 1.092254 0.000000 5 H 1.747381 1.092947 2.179960 3.055884 0.000000 6 H 1.771216 1.091393 2.190777 2.414409 1.759843 7 H 3.055886 2.179965 1.092949 1.747380 2.395759 8 H 2.414403 2.190775 1.091393 1.771217 2.711998 6 7 8 6 H 0.000000 7 H 2.712007 0.000000 8 H 3.070365 1.759840 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.9816381 19.8533380 19.7774856 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1367188983 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.74D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000382 -0.000783 0.000955 Rot= 1.000000 0.000065 -0.000000 -0.000164 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8564562931 A.U. after 6 cycles NFock= 6 Conv=0.41D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000872310 0.002345797 -0.002135169 2 6 -0.000882303 -0.003575712 0.002132175 3 6 -0.000830507 0.003575720 0.002152706 4 1 0.000839787 -0.002345718 -0.002148388 5 1 0.000000706 -0.000000022 0.000000851 6 1 0.000001415 0.000000060 -0.000000463 7 1 -0.000000798 -0.000000092 -0.000000013 8 1 -0.000000610 -0.000000033 -0.000001699 ------------------------------------------------------------------- Cartesian Forces: Max 0.003575720 RMS 0.001552764 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002600881 RMS 0.000765726 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 179 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.13D-06 DEPred=-3.12D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.18D-02 DXNew= 5.0454D-01 6.5304D-02 Trust test= 1.00D+00 RLast= 2.18D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01279 0.05231 0.05342 0.05430 0.15972 Eigenvalues --- 0.16000 0.16000 0.16000 0.16125 0.16714 Eigenvalues --- 0.28262 0.34625 0.34636 0.34636 0.34636 Eigenvalues --- 0.34648 0.355771000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.27851963D-02 Quartic linear search produced a step of 0.00155. Iteration 1 RMS(Cart)= 0.00001475 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06406 0.00000 -0.00000 0.00000 -0.00000 2.06406 R2 2.90001 0.00000 0.00000 0.00000 0.00000 2.90001 R3 2.06537 0.00000 -0.00000 -0.00000 -0.00000 2.06537 R4 2.06243 -0.00000 -0.00000 -0.00000 -0.00000 2.06243 R5 2.06406 0.00000 -0.00000 0.00000 -0.00000 2.06406 R6 2.06537 0.00000 -0.00000 -0.00000 -0.00000 2.06537 R7 2.06243 -0.00000 -0.00000 -0.00000 -0.00000 2.06243 A1 1.94843 -0.00001 0.00000 -0.00003 -0.00003 1.94841 A2 1.85340 0.00089 0.00000 0.00001 0.00001 1.85341 A3 1.89215 -0.00084 -0.00000 0.00001 0.00000 1.89216 A4 1.93747 0.00047 0.00000 -0.00000 0.00000 1.93747 A5 1.95428 -0.00046 -0.00000 -0.00000 -0.00000 1.95428 A6 1.87359 0.00001 -0.00000 0.00001 0.00001 1.87360 A7 1.94844 -0.00001 0.00000 -0.00003 -0.00003 1.94841 A8 1.93748 0.00047 0.00000 -0.00000 0.00000 1.93748 A9 1.95428 -0.00046 -0.00000 -0.00000 -0.00000 1.95427 A10 1.85340 0.00089 0.00000 0.00001 0.00001 1.85341 A11 1.89216 -0.00084 -0.00000 0.00001 0.00000 1.89216 A12 1.87358 0.00001 -0.00000 0.00001 0.00001 1.87360 D1 1.55334 -0.00260 0.00000 0.00000 0.00000 1.55334 D2 -2.66556 -0.00118 0.00001 -0.00001 0.00000 -2.66556 D3 -0.57188 -0.00117 0.00001 0.00001 0.00002 -0.57186 D4 -2.66556 -0.00118 0.00001 -0.00001 0.00000 -2.66556 D5 -0.60128 0.00023 0.00001 -0.00001 0.00000 -0.60128 D6 1.49240 0.00025 0.00001 0.00000 0.00002 1.49242 D7 -0.57188 -0.00117 0.00001 0.00001 0.00002 -0.57186 D8 1.49241 0.00025 0.00001 0.00000 0.00002 1.49243 D9 -2.69710 0.00027 0.00001 0.00002 0.00004 -2.69706 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000040 0.001800 YES RMS Displacement 0.000015 0.001200 YES Predicted change in Energy=-7.923189D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0923 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5346 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0929 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0914 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0923 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0929 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0914 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.6369 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.1921 -DE/DX = 0.0009 ! ! A3 A(1,2,6) 108.4125 -DE/DX = -0.0008 ! ! A4 A(3,2,5) 111.009 -DE/DX = 0.0005 ! ! A5 A(3,2,6) 111.972 -DE/DX = -0.0005 ! ! A6 A(5,2,6) 107.3488 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.6372 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.0093 -DE/DX = 0.0005 ! ! A9 A(2,3,8) 111.9718 -DE/DX = -0.0005 ! ! A10 A(4,3,7) 106.1919 -DE/DX = 0.0009 ! ! A11 A(4,3,8) 108.4126 -DE/DX = -0.0008 ! ! A12 A(7,3,8) 107.3484 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 88.9998 -DE/DX = -0.0026 ! ! D2 D(1,2,3,7) -152.7253 -DE/DX = -0.0012 ! ! D3 D(1,2,3,8) -32.7664 -DE/DX = -0.0012 ! ! D4 D(5,2,3,4) -152.7255 -DE/DX = -0.0012 ! ! D5 D(5,2,3,7) -34.4506 -DE/DX = 0.0002 ! ! D6 D(5,2,3,8) 85.5083 -DE/DX = 0.0002 ! ! D7 D(6,2,3,4) -32.7662 -DE/DX = -0.0012 ! ! D8 D(6,2,3,7) 85.5086 -DE/DX = 0.0002 ! ! D9 D(6,2,3,8) -154.5325 -DE/DX = 0.0003 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00077134 RMS(Int)= 0.00126502 Iteration 2 RMS(Cart)= 0.00000130 RMS(Int)= 0.00126502 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126502 Iteration 1 RMS(Cart)= 0.00045360 RMS(Int)= 0.00074359 Iteration 2 RMS(Cart)= 0.00026676 RMS(Int)= 0.00082878 Iteration 3 RMS(Cart)= 0.00015686 RMS(Int)= 0.00094376 Iteration 4 RMS(Cart)= 0.00009224 RMS(Int)= 0.00102652 Iteration 5 RMS(Cart)= 0.00005423 RMS(Int)= 0.00107915 Iteration 6 RMS(Cart)= 0.00003189 RMS(Int)= 0.00111126 Iteration 7 RMS(Cart)= 0.00001875 RMS(Int)= 0.00113049 Iteration 8 RMS(Cart)= 0.00001102 RMS(Int)= 0.00114192 Iteration 9 RMS(Cart)= 0.00000648 RMS(Int)= 0.00114868 Iteration 10 RMS(Cart)= 0.00000381 RMS(Int)= 0.00115267 Iteration 11 RMS(Cart)= 0.00000224 RMS(Int)= 0.00115502 Iteration 12 RMS(Cart)= 0.00000132 RMS(Int)= 0.00115640 Iteration 13 RMS(Cart)= 0.00000077 RMS(Int)= 0.00115722 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.104719 -0.705858 0.264697 2 6 0 0.006662 0.005835 1.085737 3 6 0 1.431608 -0.005833 1.655337 4 1 0 2.078264 0.705858 1.137311 5 1 0 -0.719723 -0.293889 1.845385 6 1 0 -0.284394 0.995628 0.729738 7 1 0 1.434204 0.293888 2.706382 8 1 0 1.887860 -0.995628 1.598065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092255 0.000000 3 C 2.187285 1.534618 0.000000 4 H 2.742227 2.187287 1.092254 0.000000 5 H 1.745429 1.092947 2.178834 3.054438 0.000000 6 H 1.773020 1.091393 2.191877 2.415002 1.759839 7 H 3.054440 2.178839 1.092949 1.745428 2.392948 8 H 2.414996 2.191875 1.091393 1.773021 2.711659 6 7 8 6 H 0.000000 7 H 2.711668 0.000000 8 H 3.072097 1.759836 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.9835589 19.8593338 19.7715226 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1368525420 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.73D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000404 0.000793 -0.001010 Rot= 1.000000 -0.000066 -0.000000 0.000166 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8563979911 A.U. after 6 cycles NFock= 6 Conv=0.30D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000934957 0.002576580 -0.002371767 2 6 -0.001007431 -0.004110244 0.002389733 3 6 -0.000917405 0.004110253 0.002425534 4 1 0.000957488 -0.002576493 -0.002362968 5 1 -0.000081021 0.000138025 0.000082577 6 1 0.000111388 -0.000099112 -0.000116833 7 1 0.000002083 -0.000138141 0.000115531 8 1 -0.000000058 0.000099132 -0.000161806 ------------------------------------------------------------------- Cartesian Forces: Max 0.004110253 RMS 0.001751815 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002906615 RMS 0.000858293 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 180 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01278 0.05214 0.05343 0.05446 0.15972 Eigenvalues --- 0.16000 0.16000 0.16000 0.16125 0.16714 Eigenvalues --- 0.28262 0.34625 0.34636 0.34636 0.34636 Eigenvalues --- 0.34648 0.355771000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.29668374D-06 EMin= 1.27821723D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00316278 RMS(Int)= 0.00000799 Iteration 2 RMS(Cart)= 0.00000775 RMS(Int)= 0.00000168 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000168 Iteration 1 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06406 0.00001 0.00000 -0.00003 -0.00003 2.06403 R2 2.90001 0.00003 0.00000 0.00034 0.00034 2.90034 R3 2.06537 0.00007 0.00000 -0.00003 -0.00003 2.06534 R4 2.06243 -0.00008 0.00000 -0.00003 -0.00003 2.06240 R5 2.06406 0.00001 0.00000 -0.00003 -0.00003 2.06403 R6 2.06537 0.00007 0.00000 -0.00003 -0.00003 2.06535 R7 2.06243 -0.00008 0.00000 -0.00003 -0.00003 2.06240 A1 1.94844 0.00004 0.00000 0.00008 0.00007 1.94852 A2 1.85043 0.00100 0.00000 0.00281 0.00281 1.85323 A3 1.89498 -0.00097 0.00000 -0.00287 -0.00287 1.89211 A4 1.93591 0.00057 0.00000 0.00164 0.00164 1.93754 A5 1.95583 -0.00060 0.00000 -0.00142 -0.00142 1.95441 A6 1.87358 0.00002 0.00000 -0.00009 -0.00009 1.87349 A7 1.94845 0.00004 0.00000 0.00007 0.00007 1.94852 A8 1.93591 0.00057 0.00000 0.00164 0.00164 1.93755 A9 1.95583 -0.00060 0.00000 -0.00142 -0.00142 1.95441 A10 1.85043 0.00100 0.00000 0.00281 0.00281 1.85323 A11 1.89498 -0.00097 0.00000 -0.00287 -0.00287 1.89211 A12 1.87358 0.00002 0.00000 -0.00009 -0.00009 1.87349 D1 1.56206 -0.00291 0.00000 0.00000 0.00000 1.56207 D2 -2.66159 -0.00126 0.00000 0.00464 0.00464 -2.65694 D3 -0.56795 -0.00125 0.00000 0.00470 0.00470 -0.56325 D4 -2.66159 -0.00126 0.00000 0.00464 0.00464 -2.65694 D5 -0.60205 0.00039 0.00000 0.00928 0.00929 -0.59277 D6 1.49159 0.00040 0.00000 0.00934 0.00934 1.50093 D7 -0.56794 -0.00125 0.00000 0.00470 0.00470 -0.56325 D8 1.49159 0.00040 0.00000 0.00934 0.00934 1.50093 D9 -2.69795 0.00041 0.00000 0.00939 0.00939 -2.68856 Item Value Threshold Converged? Maximum Force 0.000131 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.006794 0.001800 NO RMS Displacement 0.003164 0.001200 NO Predicted change in Energy=-3.134524D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.104520 -0.707120 0.265875 2 6 0 0.006206 0.004991 1.086620 3 6 0 1.431329 -0.004989 1.656291 4 1 0 2.077308 0.707121 1.138028 5 1 0 -0.721677 -0.290433 1.846498 6 1 0 -0.282756 0.993827 0.726333 7 1 0 1.434852 0.290432 2.708536 8 1 0 1.889020 -0.993827 1.594470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092239 0.000000 3 C 2.187482 1.534796 0.000000 4 H 2.742463 2.187485 1.092239 0.000000 5 H 1.747249 1.092933 2.180159 3.054727 0.000000 6 H 1.771161 1.091376 2.191014 2.412798 1.759757 7 H 3.054729 2.180164 1.092935 1.747248 2.393977 8 H 2.412792 2.191013 1.091376 1.771162 2.715514 6 7 8 6 H 0.000000 7 H 2.715523 0.000000 8 H 3.069372 1.759754 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.9899629 19.8491624 19.7730833 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1346401053 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.73D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000385 -0.000783 0.000964 Rot= 1.000000 0.000065 -0.000000 -0.000163 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8564011340 A.U. after 6 cycles NFock= 6 Conv=0.41D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000879090 0.002343733 -0.002152042 2 6 -0.000889077 -0.003572663 0.002149042 3 6 -0.000837227 0.003572669 0.002169596 4 1 0.000846504 -0.002343645 -0.002165276 5 1 0.000000712 -0.000000028 0.000000866 6 1 0.000001430 0.000000065 -0.000000464 7 1 -0.000000814 -0.000000097 -0.000000003 8 1 -0.000000617 -0.000000034 -0.000001720 ------------------------------------------------------------------- Cartesian Forces: Max 0.003572669 RMS 0.001556434 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002609866 RMS 0.000768347 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 180 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.14D-06 DEPred=-3.13D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.19D-02 DXNew= 5.0454D-01 6.5585D-02 Trust test= 1.00D+00 RLast= 2.19D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01275 0.05230 0.05341 0.05430 0.15972 Eigenvalues --- 0.16000 0.16000 0.16000 0.16125 0.16714 Eigenvalues --- 0.28262 0.34625 0.34636 0.34636 0.34636 Eigenvalues --- 0.34648 0.355771000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.27471631D-02 Quartic linear search produced a step of 0.00158. Iteration 1 RMS(Cart)= 0.00001489 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06403 0.00000 -0.00000 0.00000 -0.00000 2.06403 R2 2.90034 0.00000 0.00000 0.00000 0.00000 2.90035 R3 2.06534 0.00000 -0.00000 -0.00000 -0.00000 2.06534 R4 2.06240 -0.00000 -0.00000 -0.00000 -0.00000 2.06240 R5 2.06403 0.00000 -0.00000 0.00000 0.00000 2.06403 R6 2.06535 0.00000 -0.00000 -0.00000 -0.00000 2.06535 R7 2.06240 -0.00000 -0.00000 -0.00000 -0.00000 2.06240 A1 1.94852 -0.00001 0.00000 -0.00003 -0.00003 1.94849 A2 1.85323 0.00089 0.00000 0.00001 0.00001 1.85325 A3 1.89211 -0.00084 -0.00000 0.00001 0.00000 1.89211 A4 1.93754 0.00047 0.00000 -0.00000 0.00000 1.93755 A5 1.95441 -0.00047 -0.00000 -0.00000 -0.00000 1.95440 A6 1.87349 0.00001 -0.00000 0.00002 0.00001 1.87351 A7 1.94852 -0.00001 0.00000 -0.00003 -0.00003 1.94849 A8 1.93755 0.00047 0.00000 -0.00000 0.00000 1.93755 A9 1.95441 -0.00047 -0.00000 -0.00000 -0.00000 1.95440 A10 1.85323 0.00089 0.00000 0.00001 0.00001 1.85324 A11 1.89211 -0.00084 -0.00000 0.00001 0.00000 1.89211 A12 1.87349 0.00001 -0.00000 0.00002 0.00001 1.87350 D1 1.56207 -0.00261 0.00000 0.00000 0.00000 1.56207 D2 -2.65694 -0.00119 0.00001 -0.00001 0.00000 -2.65694 D3 -0.56325 -0.00117 0.00001 0.00001 0.00002 -0.56323 D4 -2.65694 -0.00119 0.00001 -0.00001 0.00000 -2.65694 D5 -0.59277 0.00023 0.00001 -0.00001 0.00000 -0.59277 D6 1.50093 0.00025 0.00001 0.00000 0.00002 1.50094 D7 -0.56325 -0.00117 0.00001 0.00001 0.00002 -0.56323 D8 1.50093 0.00025 0.00001 0.00000 0.00002 1.50095 D9 -2.68856 0.00027 0.00001 0.00002 0.00004 -2.68853 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000040 0.001800 YES RMS Displacement 0.000015 0.001200 YES Predicted change in Energy=-7.941374D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0922 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5348 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0929 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0914 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0922 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0929 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0914 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.6417 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.1825 -DE/DX = 0.0009 ! ! A3 A(1,2,6) 108.4098 -DE/DX = -0.0008 ! ! A4 A(3,2,5) 111.0131 -DE/DX = 0.0005 ! ! A5 A(3,2,6) 111.9794 -DE/DX = -0.0005 ! ! A6 A(5,2,6) 107.3433 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.642 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.0134 -DE/DX = 0.0005 ! ! A9 A(2,3,8) 111.9792 -DE/DX = -0.0005 ! ! A10 A(4,3,7) 106.1824 -DE/DX = 0.0009 ! ! A11 A(4,3,8) 108.4099 -DE/DX = -0.0008 ! ! A12 A(7,3,8) 107.3429 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 89.4998 -DE/DX = -0.0026 ! ! D2 D(1,2,3,7) -152.2315 -DE/DX = -0.0012 ! ! D3 D(1,2,3,8) -32.2718 -DE/DX = -0.0012 ! ! D4 D(5,2,3,4) -152.2317 -DE/DX = -0.0012 ! ! D5 D(5,2,3,7) -33.963 -DE/DX = 0.0002 ! ! D6 D(5,2,3,8) 85.9967 -DE/DX = 0.0002 ! ! D7 D(6,2,3,4) -32.2716 -DE/DX = -0.0012 ! ! D8 D(6,2,3,7) 85.997 -DE/DX = 0.0002 ! ! D9 D(6,2,3,8) -154.0432 -DE/DX = 0.0003 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00077211 RMS(Int)= 0.00126499 Iteration 2 RMS(Cart)= 0.00000130 RMS(Int)= 0.00126499 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126499 Iteration 1 RMS(Cart)= 0.00045403 RMS(Int)= 0.00074353 Iteration 2 RMS(Cart)= 0.00026700 RMS(Int)= 0.00082872 Iteration 3 RMS(Cart)= 0.00015700 RMS(Int)= 0.00094370 Iteration 4 RMS(Cart)= 0.00009231 RMS(Int)= 0.00102644 Iteration 5 RMS(Cart)= 0.00005427 RMS(Int)= 0.00107906 Iteration 6 RMS(Cart)= 0.00003191 RMS(Int)= 0.00111116 Iteration 7 RMS(Cart)= 0.00001876 RMS(Int)= 0.00113039 Iteration 8 RMS(Cart)= 0.00001103 RMS(Int)= 0.00114182 Iteration 9 RMS(Cart)= 0.00000648 RMS(Int)= 0.00114857 Iteration 10 RMS(Cart)= 0.00000381 RMS(Int)= 0.00115256 Iteration 11 RMS(Cart)= 0.00000224 RMS(Int)= 0.00115491 Iteration 12 RMS(Cart)= 0.00000132 RMS(Int)= 0.00115629 Iteration 13 RMS(Cart)= 0.00000077 RMS(Int)= 0.00115710 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.106057 -0.708952 0.267509 2 6 0 0.006598 0.005843 1.085657 3 6 0 1.431710 -0.005841 1.655323 4 1 0 2.077295 0.708952 1.140271 5 1 0 -0.720283 -0.289714 1.846442 6 1 0 -0.283016 0.994614 0.725716 7 1 0 1.433881 0.289714 2.707534 8 1 0 1.889634 -0.994614 1.594201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092240 0.000000 3 C 2.187492 1.534797 0.000000 4 H 2.745759 2.187495 1.092240 0.000000 5 H 1.745297 1.092933 2.179033 3.053269 0.000000 6 H 1.772965 1.091376 2.192114 2.413405 1.759753 7 H 3.053271 2.179038 1.092935 1.745296 2.391159 8 H 2.413400 2.192112 1.091376 1.772966 2.715175 6 7 8 6 H 0.000000 7 H 2.715184 0.000000 8 H 3.071107 1.759750 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.9918836 19.8551574 19.7671258 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1347752314 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.73D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000405 0.000789 -0.001014 Rot= 1.000000 -0.000066 -0.000000 0.000165 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8563426471 A.U. after 6 cycles NFock= 6 Conv=0.30D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000942173 0.002573306 -0.002389460 2 6 -0.001014800 -0.004104718 0.002407943 3 6 -0.000924622 0.004104725 0.002443806 4 1 0.000964456 -0.002573209 -0.002380751 5 1 -0.000080748 0.000138665 0.000081972 6 1 0.000111130 -0.000099742 -0.000116804 7 1 0.000002299 -0.000138793 0.000114909 8 1 0.000000112 0.000099766 -0.000161617 ------------------------------------------------------------------- Cartesian Forces: Max 0.004104725 RMS 0.001755091 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002915468 RMS 0.000860863 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 181 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01274 0.05213 0.05341 0.05446 0.15972 Eigenvalues --- 0.16000 0.16000 0.16000 0.16125 0.16714 Eigenvalues --- 0.28262 0.34625 0.34636 0.34636 0.34636 Eigenvalues --- 0.34648 0.355771000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.33025477D-06 EMin= 1.27441807D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00317740 RMS(Int)= 0.00000806 Iteration 2 RMS(Cart)= 0.00000781 RMS(Int)= 0.00000169 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000169 Iteration 1 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06403 0.00001 0.00000 -0.00003 -0.00003 2.06400 R2 2.90035 0.00003 0.00000 0.00034 0.00034 2.90068 R3 2.06534 0.00007 0.00000 -0.00003 -0.00003 2.06532 R4 2.06240 -0.00008 0.00000 -0.00003 -0.00003 2.06237 R5 2.06403 0.00001 0.00000 -0.00003 -0.00003 2.06400 R6 2.06535 0.00007 0.00000 -0.00003 -0.00003 2.06532 R7 2.06240 -0.00008 0.00000 -0.00003 -0.00003 2.06237 A1 1.94853 0.00003 0.00000 0.00007 0.00007 1.94860 A2 1.85026 0.00100 0.00000 0.00282 0.00282 1.85308 A3 1.89493 -0.00097 0.00000 -0.00288 -0.00288 1.89205 A4 1.93598 0.00057 0.00000 0.00165 0.00164 1.93762 A5 1.95596 -0.00060 0.00000 -0.00143 -0.00143 1.95453 A6 1.87349 0.00002 0.00000 -0.00009 -0.00009 1.87340 A7 1.94853 0.00003 0.00000 0.00007 0.00007 1.94860 A8 1.93598 0.00057 0.00000 0.00165 0.00164 1.93763 A9 1.95596 -0.00060 0.00000 -0.00143 -0.00143 1.95453 A10 1.85026 0.00100 0.00000 0.00282 0.00282 1.85308 A11 1.89494 -0.00097 0.00000 -0.00288 -0.00288 1.89205 A12 1.87348 0.00002 0.00000 -0.00009 -0.00009 1.87339 D1 1.57079 -0.00292 0.00000 0.00000 0.00000 1.57079 D2 -2.65297 -0.00126 0.00000 0.00466 0.00466 -2.64830 D3 -0.55931 -0.00125 0.00000 0.00472 0.00472 -0.55460 D4 -2.65297 -0.00126 0.00000 0.00466 0.00466 -2.64831 D5 -0.59354 0.00039 0.00000 0.00932 0.00933 -0.58422 D6 1.50011 0.00040 0.00000 0.00938 0.00938 1.50949 D7 -0.55931 -0.00125 0.00000 0.00472 0.00472 -0.55459 D8 1.50012 0.00040 0.00000 0.00938 0.00938 1.50950 D9 -2.68941 0.00041 0.00000 0.00944 0.00943 -2.67998 Item Value Threshold Converged? Maximum Force 0.000131 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.006814 0.001800 NO RMS Displacement 0.003178 0.001200 NO Predicted change in Energy=-3.151283D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.105859 -0.710214 0.268697 2 6 0 0.006138 0.004999 1.086548 3 6 0 1.431428 -0.004997 1.656285 4 1 0 2.076332 0.710214 1.140995 5 1 0 -0.722245 -0.286234 1.847543 6 1 0 -0.281369 0.992791 0.722305 7 1 0 1.434543 0.286234 2.709685 8 1 0 1.890792 -0.992791 1.590595 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092224 0.000000 3 C 2.187689 1.534976 0.000000 4 H 2.745993 2.187692 1.092224 0.000000 5 H 1.747125 1.092919 2.180363 3.053548 0.000000 6 H 1.771098 1.091360 2.191250 2.411205 1.759670 7 H 3.053550 2.180368 1.092921 1.747124 2.392225 8 H 2.411199 2.191248 1.091360 1.771100 2.719045 6 7 8 6 H 0.000000 7 H 2.719055 0.000000 8 H 3.068347 1.759667 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.9983247 19.8449334 19.7686846 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1325484969 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.73D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000389 -0.000782 0.000973 Rot= 1.000000 0.000065 -0.000000 -0.000163 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8563458068 A.U. after 6 cycles NFock= 6 Conv=0.41D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000885284 0.002340004 -0.002167506 2 6 -0.000895251 -0.003567068 0.002164504 3 6 -0.000843412 0.003567074 0.002185054 4 1 0.000852675 -0.002339907 -0.002180737 5 1 0.000000716 -0.000000035 0.000000881 6 1 0.000001445 0.000000070 -0.000000463 7 1 -0.000000831 -0.000000104 0.000000009 8 1 -0.000000625 -0.000000035 -0.000001741 ------------------------------------------------------------------- Cartesian Forces: Max 0.003567074 RMS 0.001559054 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002617114 RMS 0.000770456 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 181 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.16D-06 DEPred=-3.15D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.20D-02 DXNew= 5.0454D-01 6.5869D-02 Trust test= 1.00D+00 RLast= 2.20D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01271 0.05229 0.05340 0.05429 0.15972 Eigenvalues --- 0.16000 0.16000 0.16000 0.16124 0.16713 Eigenvalues --- 0.28262 0.34625 0.34636 0.34636 0.34636 Eigenvalues --- 0.34648 0.355771000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.27090230D-02 Quartic linear search produced a step of 0.00161. Iteration 1 RMS(Cart)= 0.00001502 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06400 0.00000 -0.00000 0.00000 0.00000 2.06400 R2 2.90068 0.00000 0.00000 0.00000 0.00000 2.90069 R3 2.06532 0.00000 -0.00000 -0.00000 -0.00000 2.06532 R4 2.06237 -0.00000 -0.00000 -0.00000 -0.00000 2.06237 R5 2.06400 0.00000 -0.00000 0.00000 0.00000 2.06400 R6 2.06532 0.00000 -0.00000 -0.00000 -0.00000 2.06532 R7 2.06237 -0.00000 -0.00000 -0.00000 -0.00000 2.06237 A1 1.94860 -0.00001 0.00000 -0.00003 -0.00003 1.94857 A2 1.85308 0.00090 0.00000 0.00001 0.00001 1.85309 A3 1.89205 -0.00085 -0.00000 0.00001 0.00000 1.89205 A4 1.93762 0.00047 0.00000 -0.00000 0.00000 1.93762 A5 1.95453 -0.00047 -0.00000 -0.00000 -0.00000 1.95453 A6 1.87340 0.00001 -0.00000 0.00002 0.00002 1.87341 A7 1.94860 -0.00001 0.00000 -0.00003 -0.00003 1.94858 A8 1.93763 0.00047 0.00000 -0.00000 0.00000 1.93763 A9 1.95453 -0.00047 -0.00000 -0.00000 -0.00000 1.95453 A10 1.85308 0.00090 0.00000 0.00001 0.00001 1.85309 A11 1.89205 -0.00085 -0.00000 0.00001 0.00000 1.89205 A12 1.87339 0.00001 -0.00000 0.00002 0.00002 1.87341 D1 1.57079 -0.00262 0.00000 0.00000 0.00000 1.57079 D2 -2.64830 -0.00119 0.00001 -0.00001 0.00000 -2.64830 D3 -0.55460 -0.00118 0.00001 0.00001 0.00002 -0.55458 D4 -2.64831 -0.00119 0.00001 -0.00001 0.00000 -2.64830 D5 -0.58422 0.00023 0.00002 -0.00001 0.00000 -0.58422 D6 1.50949 0.00025 0.00002 0.00000 0.00002 1.50951 D7 -0.55459 -0.00118 0.00001 0.00001 0.00002 -0.55457 D8 1.50950 0.00025 0.00002 0.00000 0.00002 1.50952 D9 -2.67998 0.00027 0.00002 0.00002 0.00004 -2.67994 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000040 0.001800 YES RMS Displacement 0.000015 0.001200 YES Predicted change in Energy=-7.954216D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0922 -DE/DX = 0.0 ! ! R2 R(2,3) 1.535 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0929 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0914 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0922 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0929 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0914 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.6465 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.1737 -DE/DX = 0.0009 ! ! A3 A(1,2,6) 108.4065 -DE/DX = -0.0008 ! ! A4 A(3,2,5) 111.0175 -DE/DX = 0.0005 ! ! A5 A(3,2,6) 111.9865 -DE/DX = -0.0005 ! ! A6 A(5,2,6) 107.3378 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.6467 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.0178 -DE/DX = 0.0005 ! ! A9 A(2,3,8) 111.9863 -DE/DX = -0.0005 ! ! A10 A(4,3,7) 106.1735 -DE/DX = 0.0009 ! ! A11 A(4,3,8) 108.4066 -DE/DX = -0.0008 ! ! A12 A(7,3,8) 107.3374 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 89.9998 -DE/DX = -0.0026 ! ! D2 D(1,2,3,7) -151.7366 -DE/DX = -0.0012 ! ! D3 D(1,2,3,8) -31.776 -DE/DX = -0.0012 ! ! D4 D(5,2,3,4) -151.7368 -DE/DX = -0.0012 ! ! D5 D(5,2,3,7) -33.4732 -DE/DX = 0.0002 ! ! D6 D(5,2,3,8) 86.4874 -DE/DX = 0.0003 ! ! D7 D(6,2,3,4) -31.7758 -DE/DX = -0.0012 ! ! D8 D(6,2,3,7) 86.4878 -DE/DX = 0.0003 ! ! D9 D(6,2,3,8) -153.5516 -DE/DX = 0.0003 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00077288 RMS(Int)= 0.00126496 Iteration 2 RMS(Cart)= 0.00000130 RMS(Int)= 0.00126496 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126496 Iteration 1 RMS(Cart)= 0.00045446 RMS(Int)= 0.00074348 Iteration 2 RMS(Cart)= 0.00026724 RMS(Int)= 0.00082867 Iteration 3 RMS(Cart)= 0.00015713 RMS(Int)= 0.00094363 Iteration 4 RMS(Cart)= 0.00009239 RMS(Int)= 0.00102637 Iteration 5 RMS(Cart)= 0.00005431 RMS(Int)= 0.00107897 Iteration 6 RMS(Cart)= 0.00003193 RMS(Int)= 0.00111106 Iteration 7 RMS(Cart)= 0.00001877 RMS(Int)= 0.00113028 Iteration 8 RMS(Cart)= 0.00001104 RMS(Int)= 0.00114171 Iteration 9 RMS(Cart)= 0.00000649 RMS(Int)= 0.00114846 Iteration 10 RMS(Cart)= 0.00000381 RMS(Int)= 0.00115245 Iteration 11 RMS(Cart)= 0.00000224 RMS(Int)= 0.00115479 Iteration 12 RMS(Cart)= 0.00000132 RMS(Int)= 0.00115617 Iteration 13 RMS(Cart)= 0.00000077 RMS(Int)= 0.00115699 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.107399 -0.712037 0.270339 2 6 0 0.006531 0.005847 1.085580 3 6 0 1.431811 -0.005845 1.655313 4 1 0 2.076316 0.712037 1.143246 5 1 0 -0.720845 -0.285519 1.847487 6 1 0 -0.281633 0.993575 0.721682 7 1 0 1.433568 0.285518 2.708679 8 1 0 1.891412 -0.993575 1.590326 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092225 0.000000 3 C 2.187699 1.534977 0.000000 4 H 2.749285 2.187702 1.092225 0.000000 5 H 1.745172 1.092919 2.179237 3.052078 0.000000 6 H 1.772902 1.091360 2.192350 2.411826 1.759666 7 H 3.052080 2.179242 1.092921 1.745172 2.389399 8 H 2.411820 2.192348 1.091360 1.772903 2.718706 6 7 8 6 H 0.000000 7 H 2.718715 0.000000 8 H 3.070087 1.759663 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.0002441 19.8509271 19.7627330 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1326850322 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.73D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000407 0.000786 -0.001018 Rot= 1.000000 -0.000066 -0.000000 0.000164 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8562871718 A.U. after 6 cycles NFock= 6 Conv=0.30D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000948806 0.002568366 -0.002405731 2 6 -0.001021556 -0.004096625 0.002424749 3 6 -0.000931316 0.004096629 0.002460639 4 1 0.000970867 -0.002568258 -0.002397099 5 1 -0.000080470 0.000139303 0.000081361 6 1 0.000110871 -0.000100375 -0.000116773 7 1 0.000002515 -0.000139444 0.000114280 8 1 0.000000283 0.000100404 -0.000161428 ------------------------------------------------------------------- Cartesian Forces: Max 0.004096629 RMS 0.001757316 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002922584 RMS 0.000862923 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 182 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01271 0.05211 0.05340 0.05445 0.15972 Eigenvalues --- 0.16000 0.16000 0.16000 0.16125 0.16713 Eigenvalues --- 0.28262 0.34625 0.34636 0.34636 0.34636 Eigenvalues --- 0.34648 0.355771000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.36416417D-06 EMin= 1.27060835D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00319215 RMS(Int)= 0.00000813 Iteration 2 RMS(Cart)= 0.00000788 RMS(Int)= 0.00000170 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000170 Iteration 1 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06401 0.00001 0.00000 -0.00003 -0.00003 2.06398 R2 2.90069 0.00003 0.00000 0.00034 0.00034 2.90103 R3 2.06532 0.00007 0.00000 -0.00003 -0.00003 2.06529 R4 2.06237 -0.00008 0.00000 -0.00003 -0.00003 2.06234 R5 2.06401 0.00001 0.00000 -0.00003 -0.00003 2.06398 R6 2.06532 0.00007 0.00000 -0.00003 -0.00003 2.06529 R7 2.06237 -0.00008 0.00000 -0.00003 -0.00003 2.06234 A1 1.94861 0.00003 0.00000 0.00007 0.00007 1.94868 A2 1.85011 0.00100 0.00000 0.00284 0.00283 1.85294 A3 1.89488 -0.00097 0.00000 -0.00290 -0.00290 1.89198 A4 1.93605 0.00057 0.00000 0.00165 0.00165 1.93771 A5 1.95608 -0.00060 0.00000 -0.00143 -0.00143 1.95465 A6 1.87339 0.00002 0.00000 -0.00009 -0.00009 1.87330 A7 1.94861 0.00003 0.00000 0.00007 0.00007 1.94868 A8 1.93606 0.00057 0.00000 0.00165 0.00165 1.93771 A9 1.95608 -0.00060 0.00000 -0.00143 -0.00143 1.95465 A10 1.85011 0.00100 0.00000 0.00284 0.00283 1.85294 A11 1.89488 -0.00097 0.00000 -0.00289 -0.00290 1.89198 A12 1.87338 0.00002 0.00000 -0.00009 -0.00009 1.87329 D1 1.57952 -0.00292 0.00000 0.00000 0.00000 1.57952 D2 -2.64433 -0.00127 0.00000 0.00468 0.00468 -2.63965 D3 -0.55066 -0.00125 0.00000 0.00474 0.00474 -0.54592 D4 -2.64433 -0.00127 0.00000 0.00468 0.00468 -2.63965 D5 -0.58499 0.00039 0.00000 0.00936 0.00937 -0.57563 D6 1.50868 0.00040 0.00000 0.00942 0.00942 1.51810 D7 -0.55066 -0.00125 0.00000 0.00474 0.00474 -0.54592 D8 1.50868 0.00040 0.00000 0.00942 0.00942 1.51810 D9 -2.68083 0.00041 0.00000 0.00948 0.00948 -2.67136 Item Value Threshold Converged? Maximum Force 0.000131 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.006834 0.001800 NO RMS Displacement 0.003193 0.001200 NO Predicted change in Energy=-3.168220D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.107201 -0.713298 0.271537 2 6 0 0.006068 0.005004 1.086480 3 6 0 1.431526 -0.005002 1.656284 4 1 0 2.075347 0.713299 1.143976 5 1 0 -0.722815 -0.282015 1.848575 6 1 0 -0.279978 0.991730 0.718265 7 1 0 1.434244 0.282014 2.710825 8 1 0 1.892570 -0.991730 1.586709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092209 0.000000 3 C 2.187896 1.535157 0.000000 4 H 2.749517 2.187899 1.092209 0.000000 5 H 1.747008 1.092904 2.180573 3.052346 0.000000 6 H 1.771027 1.091344 2.191484 2.409629 1.759583 7 H 3.052348 2.180578 1.092906 1.747007 2.390503 8 H 2.409623 2.191482 1.091344 1.771029 2.722591 6 7 8 6 H 0.000000 7 H 2.722600 0.000000 8 H 3.067291 1.759580 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.0067179 19.8406535 19.7642924 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1304453715 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.73D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000392 -0.000782 0.000982 Rot= 1.000000 0.000065 -0.000000 -0.000163 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8562903485 A.U. after 6 cycles NFock= 6 Conv=0.41D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000890876 0.002334615 -0.002181528 2 6 -0.000900813 -0.003558937 0.002178525 3 6 -0.000849049 0.003558941 0.002199047 4 1 0.000858286 -0.002334506 -0.002194736 5 1 0.000000720 -0.000000041 0.000000894 6 1 0.000001460 0.000000076 -0.000000462 7 1 -0.000000848 -0.000000112 0.000000021 8 1 -0.000000632 -0.000000036 -0.000001762 ------------------------------------------------------------------- Cartesian Forces: Max 0.003558941 RMS 0.001560620 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002622610 RMS 0.000772049 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 182 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.18D-06 DEPred=-3.17D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.21D-02 DXNew= 5.0454D-01 6.6156D-02 Trust test= 1.00D+00 RLast= 2.21D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01267 0.05227 0.05339 0.05428 0.15972 Eigenvalues --- 0.16000 0.16000 0.16000 0.16124 0.16712 Eigenvalues --- 0.28261 0.34625 0.34636 0.34636 0.34636 Eigenvalues --- 0.34648 0.355771000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.26708012D-02 Quartic linear search produced a step of 0.00164. Iteration 1 RMS(Cart)= 0.00001515 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06398 0.00000 -0.00000 0.00000 0.00000 2.06398 R2 2.90103 0.00000 0.00000 0.00000 0.00000 2.90103 R3 2.06529 0.00000 -0.00000 -0.00000 -0.00000 2.06529 R4 2.06234 -0.00000 -0.00000 -0.00000 -0.00000 2.06234 R5 2.06398 0.00000 -0.00000 0.00000 0.00000 2.06398 R6 2.06529 0.00000 -0.00000 -0.00000 -0.00000 2.06529 R7 2.06234 -0.00000 -0.00000 -0.00000 -0.00000 2.06234 A1 1.94868 -0.00001 0.00000 -0.00003 -0.00003 1.94865 A2 1.85294 0.00090 0.00000 0.00001 0.00001 1.85295 A3 1.89198 -0.00085 -0.00000 0.00001 0.00000 1.89198 A4 1.93771 0.00047 0.00000 -0.00000 0.00000 1.93771 A5 1.95465 -0.00047 -0.00000 -0.00000 -0.00000 1.95465 A6 1.87330 0.00001 -0.00000 0.00002 0.00002 1.87332 A7 1.94868 -0.00001 0.00000 -0.00003 -0.00003 1.94866 A8 1.93771 0.00047 0.00000 -0.00000 0.00000 1.93771 A9 1.95465 -0.00047 -0.00000 -0.00000 -0.00000 1.95465 A10 1.85294 0.00090 0.00000 0.00001 0.00001 1.85295 A11 1.89198 -0.00085 -0.00000 0.00001 0.00000 1.89198 A12 1.87329 0.00001 -0.00000 0.00002 0.00002 1.87331 D1 1.57952 -0.00262 0.00000 0.00000 0.00000 1.57952 D2 -2.63965 -0.00119 0.00001 -0.00001 0.00000 -2.63964 D3 -0.54592 -0.00118 0.00001 0.00001 0.00002 -0.54590 D4 -2.63965 -0.00119 0.00001 -0.00001 0.00000 -2.63965 D5 -0.57563 0.00023 0.00002 -0.00001 0.00000 -0.57563 D6 1.51810 0.00025 0.00002 0.00000 0.00002 1.51812 D7 -0.54592 -0.00118 0.00001 0.00001 0.00002 -0.54590 D8 1.51810 0.00025 0.00002 0.00000 0.00002 1.51812 D9 -2.67136 0.00027 0.00002 0.00002 0.00004 -2.67132 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000041 0.001800 YES RMS Displacement 0.000015 0.001200 YES Predicted change in Energy=-7.961693D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0922 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5352 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0929 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0913 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0922 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0929 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0913 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.6512 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.1656 -DE/DX = 0.0009 ! ! A3 A(1,2,6) 108.4024 -DE/DX = -0.0008 ! ! A4 A(3,2,5) 111.0224 -DE/DX = 0.0005 ! ! A5 A(3,2,6) 111.9934 -DE/DX = -0.0005 ! ! A6 A(5,2,6) 107.3322 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.6514 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.0227 -DE/DX = 0.0005 ! ! A9 A(2,3,8) 111.9932 -DE/DX = -0.0005 ! ! A10 A(4,3,7) 106.1655 -DE/DX = 0.0009 ! ! A11 A(4,3,8) 108.4025 -DE/DX = -0.0008 ! ! A12 A(7,3,8) 107.3319 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 90.4998 -DE/DX = -0.0026 ! ! D2 D(1,2,3,7) -151.2405 -DE/DX = -0.0012 ! ! D3 D(1,2,3,8) -31.279 -DE/DX = -0.0012 ! ! D4 D(5,2,3,4) -151.2407 -DE/DX = -0.0012 ! ! D5 D(5,2,3,7) -32.981 -DE/DX = 0.0002 ! ! D6 D(5,2,3,8) 86.9805 -DE/DX = 0.0003 ! ! D7 D(6,2,3,4) -31.2788 -DE/DX = -0.0012 ! ! D8 D(6,2,3,7) 86.9809 -DE/DX = 0.0003 ! ! D9 D(6,2,3,8) -153.0576 -DE/DX = 0.0003 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00077365 RMS(Int)= 0.00126493 Iteration 2 RMS(Cart)= 0.00000129 RMS(Int)= 0.00126493 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126493 Iteration 1 RMS(Cart)= 0.00045489 RMS(Int)= 0.00074343 Iteration 2 RMS(Cart)= 0.00026749 RMS(Int)= 0.00082861 Iteration 3 RMS(Cart)= 0.00015727 RMS(Int)= 0.00094356 Iteration 4 RMS(Cart)= 0.00009246 RMS(Int)= 0.00102629 Iteration 5 RMS(Cart)= 0.00005436 RMS(Int)= 0.00107888 Iteration 6 RMS(Cart)= 0.00003195 RMS(Int)= 0.00111096 Iteration 7 RMS(Cart)= 0.00001879 RMS(Int)= 0.00113018 Iteration 8 RMS(Cart)= 0.00001104 RMS(Int)= 0.00114160 Iteration 9 RMS(Cart)= 0.00000649 RMS(Int)= 0.00114835 Iteration 10 RMS(Cart)= 0.00000382 RMS(Int)= 0.00115233 Iteration 11 RMS(Cart)= 0.00000224 RMS(Int)= 0.00115468 Iteration 12 RMS(Cart)= 0.00000132 RMS(Int)= 0.00115606 Iteration 13 RMS(Cart)= 0.00000078 RMS(Int)= 0.00115687 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.108744 -0.715113 0.273187 2 6 0 0.006463 0.005848 1.085508 3 6 0 1.431911 -0.005846 1.655308 4 1 0 2.075327 0.715114 1.146236 5 1 0 -0.721408 -0.281303 1.848520 6 1 0 -0.280247 0.992510 0.717638 7 1 0 1.433263 0.281302 2.709815 8 1 0 1.893196 -0.992510 1.586441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092210 0.000000 3 C 2.187906 1.535158 0.000000 4 H 2.752804 2.187909 1.092210 0.000000 5 H 1.745056 1.092904 2.179447 3.050865 0.000000 6 H 1.772830 1.091344 2.192583 2.410264 1.759579 7 H 3.050867 2.179452 1.092906 1.745055 2.387669 8 H 2.410259 2.192582 1.091344 1.772832 2.722252 6 7 8 6 H 0.000000 7 H 2.722261 0.000000 8 H 3.069035 1.759576 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.0086347 19.8466455 19.7583473 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1305832374 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.73D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000409 0.000782 -0.001023 Rot= 1.000000 -0.000065 -0.000000 0.000163 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8562316024 A.U. after 6 cycles NFock= 6 Conv=0.30D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000954840 0.002561766 -0.002420547 2 6 -0.001027685 -0.004085969 0.002440118 3 6 -0.000937473 0.004085972 0.002475999 4 1 0.000976708 -0.002561645 -0.002411979 5 1 -0.000080187 0.000139938 0.000080744 6 1 0.000110612 -0.000101012 -0.000116740 7 1 0.000002731 -0.000140094 0.000113643 8 1 0.000000453 0.000101045 -0.000161238 ------------------------------------------------------------------- Cartesian Forces: Max 0.004085972 RMS 0.001758485 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002927945 RMS 0.000864468 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 183 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01267 0.05210 0.05339 0.05444 0.15972 Eigenvalues --- 0.16000 0.16000 0.16000 0.16124 0.16712 Eigenvalues --- 0.28261 0.34625 0.34636 0.34636 0.34636 Eigenvalues --- 0.34648 0.355771000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.39839237D-06 EMin= 1.26679056D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00320702 RMS(Int)= 0.00000821 Iteration 2 RMS(Cart)= 0.00000796 RMS(Int)= 0.00000172 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000172 Iteration 1 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06398 0.00001 0.00000 -0.00003 -0.00003 2.06395 R2 2.90103 0.00003 0.00000 0.00034 0.00034 2.90137 R3 2.06529 0.00007 0.00000 -0.00003 -0.00003 2.06526 R4 2.06234 -0.00008 0.00000 -0.00003 -0.00003 2.06231 R5 2.06398 0.00001 0.00000 -0.00003 -0.00003 2.06395 R6 2.06529 0.00007 0.00000 -0.00003 -0.00003 2.06526 R7 2.06234 -0.00008 0.00000 -0.00003 -0.00003 2.06231 A1 1.94869 0.00003 0.00000 0.00007 0.00007 1.94876 A2 1.84997 0.00101 0.00000 0.00285 0.00284 1.85281 A3 1.89480 -0.00097 0.00000 -0.00291 -0.00291 1.89189 A4 1.93614 0.00058 0.00000 0.00166 0.00166 1.93780 A5 1.95620 -0.00060 0.00000 -0.00143 -0.00143 1.95477 A6 1.87329 0.00002 0.00000 -0.00009 -0.00009 1.87320 A7 1.94870 0.00003 0.00000 0.00007 0.00007 1.94876 A8 1.93614 0.00058 0.00000 0.00166 0.00166 1.93780 A9 1.95620 -0.00060 0.00000 -0.00143 -0.00143 1.95477 A10 1.84997 0.00101 0.00000 0.00285 0.00284 1.85281 A11 1.89480 -0.00097 0.00000 -0.00291 -0.00291 1.89190 A12 1.87329 0.00002 0.00000 -0.00009 -0.00009 1.87320 D1 1.58824 -0.00293 0.00000 0.00000 0.00000 1.58825 D2 -2.63567 -0.00127 0.00000 0.00470 0.00470 -2.63097 D3 -0.54199 -0.00126 0.00000 0.00476 0.00476 -0.53723 D4 -2.63567 -0.00127 0.00000 0.00470 0.00470 -2.63097 D5 -0.57640 0.00039 0.00000 0.00940 0.00941 -0.56700 D6 1.51728 0.00040 0.00000 0.00946 0.00946 1.52674 D7 -0.54198 -0.00126 0.00000 0.00476 0.00476 -0.53722 D8 1.51729 0.00040 0.00000 0.00946 0.00946 1.52675 D9 -2.67221 0.00041 0.00000 0.00952 0.00952 -2.66269 Item Value Threshold Converged? Maximum Force 0.000131 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.006855 0.001800 NO RMS Displacement 0.003208 0.001200 NO Predicted change in Energy=-3.185327D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.108545 -0.716374 0.274394 2 6 0 0.005996 0.005006 1.086416 3 6 0 1.431623 -0.005004 1.656288 4 1 0 2.074351 0.716375 1.146973 5 1 0 -0.723386 -0.277775 1.849596 6 1 0 -0.278583 0.990642 0.714214 7 1 0 1.433954 0.277774 2.711958 8 1 0 1.894352 -0.990642 1.582813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092194 0.000000 3 C 2.188103 1.535340 0.000000 4 H 2.753034 2.188106 1.092194 0.000000 5 H 1.746900 1.092889 2.180788 3.051121 0.000000 6 H 1.770948 1.091329 2.191716 2.408070 1.759495 7 H 3.051123 2.180792 1.092890 1.746899 2.388811 8 H 2.408065 2.191714 1.091329 1.770950 2.726151 6 7 8 6 H 0.000000 7 H 2.726160 0.000000 8 H 3.066203 1.759492 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.0151371 19.8363253 19.7599097 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1283320567 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.73D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000396 -0.000781 0.000991 Rot= 1.000000 0.000065 -0.000000 -0.000163 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8562347964 A.U. after 6 cycles NFock= 6 Conv=0.42D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000895855 0.002327571 -0.002194074 2 6 -0.000905747 -0.003548276 0.002191074 3 6 -0.000854125 0.003548280 0.002211541 4 1 0.000863324 -0.002327450 -0.002207240 5 1 0.000000724 -0.000000048 0.000000907 6 1 0.000001473 0.000000083 -0.000000459 7 1 -0.000000864 -0.000000122 0.000000033 8 1 -0.000000639 -0.000000037 -0.000001782 ------------------------------------------------------------------- Cartesian Forces: Max 0.003548280 RMS 0.001561123 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002626336 RMS 0.000773122 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 183 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.19D-06 DEPred=-3.19D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.21D-02 DXNew= 5.0454D-01 6.6445D-02 Trust test= 1.00D+00 RLast= 2.21D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01263 0.05226 0.05337 0.05427 0.15972 Eigenvalues --- 0.16000 0.16000 0.16000 0.16124 0.16711 Eigenvalues --- 0.28261 0.34625 0.34636 0.34636 0.34636 Eigenvalues --- 0.34648 0.355771000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.26325229D-02 Quartic linear search produced a step of 0.00168. Iteration 1 RMS(Cart)= 0.00001526 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06395 0.00000 -0.00000 0.00000 0.00000 2.06395 R2 2.90137 0.00000 0.00000 0.00000 0.00000 2.90137 R3 2.06526 0.00000 -0.00000 -0.00000 -0.00000 2.06526 R4 2.06231 -0.00000 -0.00000 0.00000 -0.00000 2.06231 R5 2.06395 0.00000 -0.00000 0.00000 0.00000 2.06395 R6 2.06526 0.00000 -0.00000 -0.00000 -0.00000 2.06526 R7 2.06231 -0.00000 -0.00000 -0.00000 -0.00000 2.06231 A1 1.94876 -0.00001 0.00000 -0.00003 -0.00003 1.94873 A2 1.85281 0.00090 0.00000 0.00001 0.00001 1.85283 A3 1.89189 -0.00085 -0.00000 0.00001 0.00000 1.89190 A4 1.93780 0.00047 0.00000 -0.00000 0.00000 1.93780 A5 1.95477 -0.00047 -0.00000 -0.00000 -0.00000 1.95476 A6 1.87320 0.00001 -0.00000 0.00002 0.00002 1.87322 A7 1.94876 -0.00001 0.00000 -0.00003 -0.00003 1.94874 A8 1.93780 0.00047 0.00000 -0.00000 0.00000 1.93780 A9 1.95477 -0.00047 -0.00000 -0.00000 -0.00000 1.95476 A10 1.85281 0.00090 0.00000 0.00001 0.00001 1.85282 A11 1.89190 -0.00085 -0.00000 0.00001 0.00000 1.89190 A12 1.87320 0.00001 -0.00000 0.00002 0.00002 1.87321 D1 1.58825 -0.00263 0.00000 0.00000 0.00000 1.58825 D2 -2.63097 -0.00120 0.00001 -0.00001 0.00000 -2.63096 D3 -0.53723 -0.00118 0.00001 0.00001 0.00002 -0.53721 D4 -2.63097 -0.00120 0.00001 -0.00001 0.00000 -2.63097 D5 -0.56700 0.00024 0.00002 -0.00001 0.00000 -0.56699 D6 1.52674 0.00025 0.00002 0.00000 0.00002 1.52676 D7 -0.53722 -0.00118 0.00001 0.00001 0.00002 -0.53720 D8 1.52675 0.00025 0.00002 0.00000 0.00002 1.52677 D9 -2.66269 0.00027 0.00002 0.00002 0.00004 -2.66266 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000041 0.001800 YES RMS Displacement 0.000015 0.001200 YES Predicted change in Energy=-7.963782D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0922 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5353 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0929 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0913 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0922 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0929 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0913 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.6557 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.1583 -DE/DX = 0.0009 ! ! A3 A(1,2,6) 108.3975 -DE/DX = -0.0008 ! ! A4 A(3,2,5) 111.0276 -DE/DX = 0.0005 ! ! A5 A(3,2,6) 112.0 -DE/DX = -0.0005 ! ! A6 A(5,2,6) 107.3267 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.656 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.0279 -DE/DX = 0.0005 ! ! A9 A(2,3,8) 111.9999 -DE/DX = -0.0005 ! ! A10 A(4,3,7) 106.1582 -DE/DX = 0.0009 ! ! A11 A(4,3,8) 108.3976 -DE/DX = -0.0008 ! ! A12 A(7,3,8) 107.3263 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 90.9998 -DE/DX = -0.0026 ! ! D2 D(1,2,3,7) -150.7433 -DE/DX = -0.0012 ! ! D3 D(1,2,3,8) -30.7807 -DE/DX = -0.0012 ! ! D4 D(5,2,3,4) -150.7434 -DE/DX = -0.0012 ! ! D5 D(5,2,3,7) -32.4866 -DE/DX = 0.0002 ! ! D6 D(5,2,3,8) 87.476 -DE/DX = 0.0003 ! ! D7 D(6,2,3,4) -30.7805 -DE/DX = -0.0012 ! ! D8 D(6,2,3,7) 87.4764 -DE/DX = 0.0003 ! ! D9 D(6,2,3,8) -152.5611 -DE/DX = 0.0003 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00077442 RMS(Int)= 0.00126491 Iteration 2 RMS(Cart)= 0.00000129 RMS(Int)= 0.00126491 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126491 Iteration 1 RMS(Cart)= 0.00045532 RMS(Int)= 0.00074339 Iteration 2 RMS(Cart)= 0.00026773 RMS(Int)= 0.00082856 Iteration 3 RMS(Cart)= 0.00015740 RMS(Int)= 0.00094350 Iteration 4 RMS(Cart)= 0.00009254 RMS(Int)= 0.00102621 Iteration 5 RMS(Cart)= 0.00005440 RMS(Int)= 0.00107879 Iteration 6 RMS(Cart)= 0.00003198 RMS(Int)= 0.00111086 Iteration 7 RMS(Cart)= 0.00001880 RMS(Int)= 0.00113008 Iteration 8 RMS(Cart)= 0.00001105 RMS(Int)= 0.00114149 Iteration 9 RMS(Cart)= 0.00000650 RMS(Int)= 0.00114824 Iteration 10 RMS(Cart)= 0.00000382 RMS(Int)= 0.00115222 Iteration 11 RMS(Cart)= 0.00000224 RMS(Int)= 0.00115457 Iteration 12 RMS(Cart)= 0.00000132 RMS(Int)= 0.00115595 Iteration 13 RMS(Cart)= 0.00000078 RMS(Int)= 0.00115676 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.110091 -0.718181 0.276053 2 6 0 0.006392 0.005846 1.085439 3 6 0 1.432009 -0.005844 1.655307 4 1 0 2.074327 0.718181 1.149241 5 1 0 -0.721973 -0.277066 1.849540 6 1 0 -0.278856 0.991419 0.713583 7 1 0 1.432969 0.277066 2.710944 8 1 0 1.894984 -0.991420 1.582544 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092195 0.000000 3 C 2.188113 1.535340 0.000000 4 H 2.756316 2.188115 1.092194 0.000000 5 H 1.744948 1.092889 2.179662 3.049628 0.000000 6 H 1.772751 1.091329 2.192815 2.408720 1.759491 7 H 3.049630 2.179667 1.092890 1.744947 2.385970 8 H 2.408715 2.192813 1.091329 1.772752 2.725812 6 7 8 6 H 0.000000 7 H 2.725821 0.000000 8 H 3.067951 1.759488 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.0170501 19.8423151 19.7539715 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1284711799 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.73D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000411 0.000779 -0.001027 Rot= 1.000000 -0.000065 -0.000000 0.000163 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8561759767 A.U. after 6 cycles NFock= 6 Conv=0.30D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000960263 0.002553510 -0.002433876 2 6 -0.001033174 -0.004072761 0.002454016 3 6 -0.000943078 0.004072762 0.002489854 4 1 0.000981966 -0.002553377 -0.002425359 5 1 -0.000079899 0.000140570 0.000080120 6 1 0.000110352 -0.000101652 -0.000116706 7 1 0.000002948 -0.000140743 0.000112999 8 1 0.000000622 0.000101691 -0.000161047 ------------------------------------------------------------------- Cartesian Forces: Max 0.004072762 RMS 0.001758590 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002931536 RMS 0.000865493 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 184 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01263 0.05209 0.05337 0.05443 0.15972 Eigenvalues --- 0.16000 0.16000 0.16000 0.16124 0.16711 Eigenvalues --- 0.28261 0.34625 0.34636 0.34636 0.34636 Eigenvalues --- 0.34648 0.355771000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.43292059D-06 EMin= 1.26296725D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00322199 RMS(Int)= 0.00000829 Iteration 2 RMS(Cart)= 0.00000803 RMS(Int)= 0.00000173 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000173 Iteration 1 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000076 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06395 0.00001 0.00000 -0.00003 -0.00003 2.06392 R2 2.90137 0.00003 0.00000 0.00034 0.00034 2.90172 R3 2.06526 0.00007 0.00000 -0.00003 -0.00003 2.06523 R4 2.06231 -0.00008 0.00000 -0.00003 -0.00003 2.06228 R5 2.06395 0.00001 0.00000 -0.00003 -0.00003 2.06392 R6 2.06526 0.00007 0.00000 -0.00003 -0.00003 2.06523 R7 2.06231 -0.00008 0.00000 -0.00003 -0.00003 2.06229 A1 1.94877 0.00003 0.00000 0.00007 0.00007 1.94884 A2 1.84984 0.00101 0.00000 0.00286 0.00286 1.85270 A3 1.89472 -0.00097 0.00000 -0.00292 -0.00292 1.89179 A4 1.93623 0.00058 0.00000 0.00167 0.00167 1.93790 A5 1.95632 -0.00060 0.00000 -0.00144 -0.00144 1.95488 A6 1.87320 0.00002 0.00000 -0.00009 -0.00009 1.87311 A7 1.94878 0.00003 0.00000 0.00007 0.00007 1.94884 A8 1.93624 0.00058 0.00000 0.00167 0.00167 1.93790 A9 1.95632 -0.00060 0.00000 -0.00144 -0.00144 1.95488 A10 1.84984 0.00101 0.00000 0.00286 0.00286 1.85270 A11 1.89472 -0.00097 0.00000 -0.00292 -0.00292 1.89180 A12 1.87319 0.00002 0.00000 -0.00009 -0.00009 1.87310 D1 1.59697 -0.00293 0.00000 0.00000 0.00000 1.59697 D2 -2.62699 -0.00127 0.00000 0.00472 0.00472 -2.62227 D3 -0.53329 -0.00126 0.00000 0.00478 0.00478 -0.52851 D4 -2.62699 -0.00127 0.00000 0.00472 0.00472 -2.62227 D5 -0.56777 0.00039 0.00000 0.00944 0.00945 -0.55833 D6 1.52593 0.00040 0.00000 0.00950 0.00950 1.53543 D7 -0.53329 -0.00126 0.00000 0.00478 0.00478 -0.52850 D8 1.52594 0.00040 0.00000 0.00950 0.00950 1.53544 D9 -2.66355 0.00042 0.00000 0.00956 0.00956 -2.65399 Item Value Threshold Converged? Maximum Force 0.000131 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.006875 0.001800 NO RMS Displacement 0.003223 0.001200 NO Predicted change in Energy=-3.202593D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.109892 -0.719441 0.277270 2 6 0 0.005921 0.005004 1.086356 3 6 0 1.431719 -0.005002 1.656296 4 1 0 2.073345 0.719442 1.149985 5 1 0 -0.723958 -0.273513 1.850604 6 1 0 -0.277184 0.989528 0.710152 7 1 0 1.433674 0.273513 2.713083 8 1 0 1.896138 -0.989528 1.578906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092178 0.000000 3 C 2.188310 1.535523 0.000000 4 H 2.756545 2.188312 1.092178 0.000000 5 H 1.746800 1.092873 2.181008 3.049874 0.000000 6 H 1.770861 1.091314 2.191946 2.406530 1.759407 7 H 3.049875 2.181012 1.092874 1.746799 2.387149 8 H 2.406525 2.191944 1.091314 1.770863 2.729725 6 7 8 6 H 0.000000 7 H 2.729734 0.000000 8 H 3.065082 1.759404 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.0235767 19.8319513 19.7555396 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1262099124 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.73D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000400 -0.000781 0.001000 Rot= 1.000000 0.000065 -0.000000 -0.000163 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8561791880 A.U. after 6 cycles NFock= 6 Conv=0.42D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000900206 0.002318880 -0.002205111 2 6 -0.000910042 -0.003535098 0.002202117 3 6 -0.000858627 0.003535100 0.002222504 4 1 0.000867776 -0.002318746 -0.002218218 5 1 0.000000726 -0.000000055 0.000000919 6 1 0.000001487 0.000000090 -0.000000456 7 1 -0.000000880 -0.000000132 0.000000046 8 1 -0.000000647 -0.000000039 -0.000001802 ------------------------------------------------------------------- Cartesian Forces: Max 0.003535100 RMS 0.001560560 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002628276 RMS 0.000773669 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 184 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.21D-06 DEPred=-3.20D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.22D-02 DXNew= 5.0454D-01 6.6737D-02 Trust test= 1.00D+00 RLast= 2.22D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01259 0.05225 0.05336 0.05426 0.15971 Eigenvalues --- 0.16000 0.16000 0.16000 0.16123 0.16710 Eigenvalues --- 0.28261 0.34625 0.34636 0.34636 0.34636 Eigenvalues --- 0.34648 0.355771000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.25942144D-02 Quartic linear search produced a step of 0.00171. Iteration 1 RMS(Cart)= 0.00001537 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06392 0.00000 -0.00000 0.00000 0.00000 2.06392 R2 2.90172 0.00000 0.00000 -0.00000 0.00000 2.90172 R3 2.06523 0.00000 -0.00000 -0.00000 -0.00000 2.06523 R4 2.06228 -0.00000 -0.00000 0.00000 -0.00000 2.06228 R5 2.06392 0.00000 -0.00000 0.00000 0.00000 2.06392 R6 2.06523 0.00000 -0.00000 -0.00000 -0.00000 2.06523 R7 2.06229 -0.00000 -0.00000 0.00000 -0.00000 2.06229 A1 1.94884 -0.00001 0.00000 -0.00003 -0.00003 1.94881 A2 1.85270 0.00090 0.00000 0.00001 0.00001 1.85271 A3 1.89179 -0.00085 -0.00000 0.00001 0.00000 1.89180 A4 1.93790 0.00047 0.00000 -0.00000 0.00000 1.93790 A5 1.95488 -0.00047 -0.00000 -0.00000 -0.00000 1.95488 A6 1.87311 0.00001 -0.00000 0.00002 0.00002 1.87312 A7 1.94884 -0.00001 0.00000 -0.00003 -0.00003 1.94882 A8 1.93790 0.00047 0.00000 -0.00000 0.00000 1.93790 A9 1.95488 -0.00047 -0.00000 -0.00000 -0.00000 1.95487 A10 1.85270 0.00090 0.00000 0.00001 0.00001 1.85271 A11 1.89180 -0.00085 -0.00000 0.00001 0.00000 1.89180 A12 1.87310 0.00001 -0.00000 0.00002 0.00002 1.87312 D1 1.59697 -0.00263 0.00000 0.00000 0.00000 1.59697 D2 -2.62227 -0.00120 0.00001 -0.00001 0.00000 -2.62227 D3 -0.52851 -0.00118 0.00001 0.00001 0.00002 -0.52849 D4 -2.62227 -0.00120 0.00001 -0.00001 0.00000 -2.62227 D5 -0.55833 0.00024 0.00002 -0.00001 0.00000 -0.55832 D6 1.53543 0.00025 0.00002 0.00000 0.00002 1.53545 D7 -0.52850 -0.00118 0.00001 0.00001 0.00002 -0.52848 D8 1.53544 0.00025 0.00002 0.00000 0.00002 1.53546 D9 -2.65399 0.00027 0.00002 0.00002 0.00004 -2.65395 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000041 0.001800 YES RMS Displacement 0.000015 0.001200 YES Predicted change in Energy=-7.960462D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0922 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5355 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0929 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0913 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0922 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0929 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0913 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.6603 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.1518 -DE/DX = 0.0009 ! ! A3 A(1,2,6) 108.3919 -DE/DX = -0.0009 ! ! A4 A(3,2,5) 111.0333 -DE/DX = 0.0005 ! ! A5 A(3,2,6) 112.0064 -DE/DX = -0.0005 ! ! A6 A(5,2,6) 107.3211 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.6605 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.0335 -DE/DX = 0.0005 ! ! A9 A(2,3,8) 112.0062 -DE/DX = -0.0005 ! ! A10 A(4,3,7) 106.1516 -DE/DX = 0.0009 ! ! A11 A(4,3,8) 108.392 -DE/DX = -0.0009 ! ! A12 A(7,3,8) 107.3207 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 91.4998 -DE/DX = -0.0026 ! ! D2 D(1,2,3,7) -150.2449 -DE/DX = -0.0012 ! ! D3 D(1,2,3,8) -30.2813 -DE/DX = -0.0012 ! ! D4 D(5,2,3,4) -150.245 -DE/DX = -0.0012 ! ! D5 D(5,2,3,7) -31.9897 -DE/DX = 0.0002 ! ! D6 D(5,2,3,8) 87.9739 -DE/DX = 0.0003 ! ! D7 D(6,2,3,4) -30.2811 -DE/DX = -0.0012 ! ! D8 D(6,2,3,7) 87.9742 -DE/DX = 0.0003 ! ! D9 D(6,2,3,8) -152.0622 -DE/DX = 0.0003 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00077519 RMS(Int)= 0.00126488 Iteration 2 RMS(Cart)= 0.00000129 RMS(Int)= 0.00126488 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126488 Iteration 1 RMS(Cart)= 0.00045575 RMS(Int)= 0.00074334 Iteration 2 RMS(Cart)= 0.00026797 RMS(Int)= 0.00082850 Iteration 3 RMS(Cart)= 0.00015754 RMS(Int)= 0.00094343 Iteration 4 RMS(Cart)= 0.00009261 RMS(Int)= 0.00102613 Iteration 5 RMS(Cart)= 0.00005444 RMS(Int)= 0.00107871 Iteration 6 RMS(Cart)= 0.00003200 RMS(Int)= 0.00111077 Iteration 7 RMS(Cart)= 0.00001881 RMS(Int)= 0.00112998 Iteration 8 RMS(Cart)= 0.00001106 RMS(Int)= 0.00114139 Iteration 9 RMS(Cart)= 0.00000650 RMS(Int)= 0.00114814 Iteration 10 RMS(Cart)= 0.00000382 RMS(Int)= 0.00115211 Iteration 11 RMS(Cart)= 0.00000225 RMS(Int)= 0.00115446 Iteration 12 RMS(Cart)= 0.00000132 RMS(Int)= 0.00115584 Iteration 13 RMS(Cart)= 0.00000078 RMS(Int)= 0.00115665 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.111441 -0.721239 0.278937 2 6 0 0.006319 0.005840 1.085375 3 6 0 1.432106 -0.005839 1.655311 4 1 0 2.073317 0.721240 1.152261 5 1 0 -0.722539 -0.272809 1.850549 6 1 0 -0.277462 0.990302 0.709517 7 1 0 1.432683 0.272808 2.712065 8 1 0 1.896777 -0.990303 1.578637 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092179 0.000000 3 C 2.188319 1.535523 0.000000 4 H 2.759821 2.188322 1.092179 0.000000 5 H 1.744848 1.092872 2.179882 3.048369 0.000000 6 H 1.772664 1.091314 2.193045 2.407193 1.759403 7 H 3.048371 2.179887 1.092874 1.744848 2.384301 8 H 2.407188 2.193043 1.091314 1.772665 2.729386 6 7 8 6 H 0.000000 7 H 2.729395 0.000000 8 H 3.066835 1.759400 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.0254846 19.8379385 19.7496087 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1263502093 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.73D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000413 0.000775 -0.001032 Rot= 1.000000 -0.000065 -0.000000 0.000162 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8561203325 A.U. after 6 cycles NFock= 6 Conv=0.30D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000965062 0.002543608 -0.002445684 2 6 -0.001038010 -0.004057012 0.002466410 3 6 -0.000948122 0.004057010 0.002502169 4 1 0.000986627 -0.002543460 -0.002437205 5 1 -0.000079605 0.000141199 0.000079489 6 1 0.000110092 -0.000102295 -0.000116671 7 1 0.000003164 -0.000141391 0.000112347 8 1 0.000000791 0.000102340 -0.000160856 ------------------------------------------------------------------- Cartesian Forces: Max 0.004057012 RMS 0.001757628 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002933339 RMS 0.000865995 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 185 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01259 0.05208 0.05336 0.05442 0.15971 Eigenvalues --- 0.16000 0.16000 0.16000 0.16124 0.16710 Eigenvalues --- 0.28261 0.34625 0.34636 0.34636 0.34636 Eigenvalues --- 0.34648 0.355771000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.46772732D-06 EMin= 1.25914102D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00323707 RMS(Int)= 0.00000837 Iteration 2 RMS(Cart)= 0.00000810 RMS(Int)= 0.00000175 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000175 Iteration 1 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000076 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06392 0.00001 0.00000 -0.00003 -0.00003 2.06389 R2 2.90172 0.00003 0.00000 0.00035 0.00035 2.90206 R3 2.06523 0.00007 0.00000 -0.00003 -0.00003 2.06520 R4 2.06228 -0.00008 0.00000 -0.00003 -0.00003 2.06226 R5 2.06392 0.00001 0.00000 -0.00003 -0.00003 2.06389 R6 2.06523 0.00007 0.00000 -0.00003 -0.00003 2.06520 R7 2.06229 -0.00008 0.00000 -0.00003 -0.00003 2.06226 A1 1.94885 0.00003 0.00000 0.00007 0.00007 1.94892 A2 1.84973 0.00101 0.00000 0.00287 0.00287 1.85260 A3 1.89462 -0.00097 0.00000 -0.00293 -0.00294 1.89168 A4 1.93633 0.00058 0.00000 0.00167 0.00167 1.93800 A5 1.95643 -0.00060 0.00000 -0.00144 -0.00144 1.95499 A6 1.87310 0.00002 0.00000 -0.00009 -0.00009 1.87301 A7 1.94885 0.00003 0.00000 0.00007 0.00006 1.94892 A8 1.93633 0.00058 0.00000 0.00167 0.00167 1.93801 A9 1.95643 -0.00060 0.00000 -0.00144 -0.00144 1.95498 A10 1.84972 0.00101 0.00000 0.00287 0.00287 1.85260 A11 1.89462 -0.00097 0.00000 -0.00293 -0.00294 1.89169 A12 1.87309 0.00002 0.00000 -0.00009 -0.00009 1.87300 D1 1.60570 -0.00293 0.00000 0.00000 0.00000 1.60570 D2 -2.61829 -0.00127 0.00000 0.00474 0.00474 -2.61355 D3 -0.52457 -0.00126 0.00000 0.00480 0.00480 -0.51977 D4 -2.61830 -0.00127 0.00000 0.00474 0.00474 -2.61355 D5 -0.55910 0.00039 0.00000 0.00949 0.00949 -0.54961 D6 1.53462 0.00040 0.00000 0.00955 0.00955 1.54417 D7 -0.52457 -0.00126 0.00000 0.00480 0.00480 -0.51977 D8 1.53463 0.00040 0.00000 0.00955 0.00955 1.54417 D9 -2.65484 0.00042 0.00000 0.00961 0.00960 -2.64523 Item Value Threshold Converged? Maximum Force 0.000131 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.006896 0.001800 NO RMS Displacement 0.003238 0.001200 NO Predicted change in Energy=-3.220008D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.111242 -0.722499 0.280163 2 6 0 0.005844 0.004999 1.086301 3 6 0 1.431812 -0.004997 1.656309 4 1 0 2.072328 0.722500 1.153012 5 1 0 -0.724532 -0.269231 1.851600 6 1 0 -0.275781 0.988388 0.706079 7 1 0 1.433403 0.269230 2.714200 8 1 0 1.897929 -0.988388 1.574988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092163 0.000000 3 C 2.188516 1.535706 0.000000 4 H 2.760048 2.188518 1.092163 0.000000 5 H 1.746708 1.092856 2.181233 3.048603 0.000000 6 H 1.770766 1.091300 2.192174 2.405007 1.759318 7 H 3.048604 2.181237 1.092857 1.746707 2.385519 8 H 2.405002 2.192172 1.091300 1.770768 2.733313 6 7 8 6 H 0.000000 7 H 2.733321 0.000000 8 H 3.063929 1.759316 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.0320310 19.8275344 19.7511850 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1240803252 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.73D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000403 -0.000780 0.001010 Rot= 1.000000 0.000065 -0.000000 -0.000163 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8561235613 A.U. after 6 cycles NFock= 6 Conv=0.42D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000903918 0.002308549 -0.002214608 2 6 -0.000913686 -0.003519415 0.002211624 3 6 -0.000862541 0.003519416 0.002231905 4 1 0.000871630 -0.002308403 -0.002227638 5 1 0.000000728 -0.000000061 0.000000931 6 1 0.000001500 0.000000098 -0.000000452 7 1 -0.000000895 -0.000000144 0.000000060 8 1 -0.000000654 -0.000000041 -0.000001821 ------------------------------------------------------------------- Cartesian Forces: Max 0.003519416 RMS 0.001558924 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002628417 RMS 0.000773686 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 185 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.23D-06 DEPred=-3.22D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.23D-02 DXNew= 5.0454D-01 6.7031D-02 Trust test= 1.00D+00 RLast= 2.23D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01256 0.05224 0.05335 0.05425 0.15971 Eigenvalues --- 0.16000 0.16000 0.16000 0.16123 0.16709 Eigenvalues --- 0.28261 0.34625 0.34636 0.34636 0.34636 Eigenvalues --- 0.34648 0.355771000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.25559026D-02 Quartic linear search produced a step of 0.00174. Iteration 1 RMS(Cart)= 0.00001547 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06389 0.00000 -0.00000 0.00000 0.00000 2.06389 R2 2.90206 0.00000 0.00000 -0.00000 0.00000 2.90206 R3 2.06520 0.00000 -0.00000 -0.00000 -0.00000 2.06520 R4 2.06226 -0.00000 -0.00000 0.00000 -0.00000 2.06226 R5 2.06389 0.00000 -0.00000 0.00000 0.00000 2.06389 R6 2.06520 0.00000 -0.00000 -0.00000 -0.00000 2.06520 R7 2.06226 -0.00000 -0.00000 0.00000 -0.00000 2.06226 A1 1.94892 -0.00001 0.00000 -0.00003 -0.00003 1.94889 A2 1.85260 0.00090 0.00000 0.00001 0.00001 1.85261 A3 1.89168 -0.00085 -0.00001 0.00001 0.00000 1.89169 A4 1.93800 0.00047 0.00000 -0.00000 0.00000 1.93800 A5 1.95499 -0.00047 -0.00000 -0.00000 -0.00000 1.95498 A6 1.87301 0.00001 -0.00000 0.00002 0.00002 1.87302 A7 1.94892 -0.00001 0.00000 -0.00003 -0.00003 1.94889 A8 1.93801 0.00047 0.00000 -0.00000 0.00000 1.93801 A9 1.95498 -0.00047 -0.00000 -0.00000 -0.00000 1.95498 A10 1.85260 0.00090 0.00000 0.00001 0.00001 1.85261 A11 1.89169 -0.00085 -0.00001 0.00001 0.00000 1.89169 A12 1.87300 0.00001 -0.00000 0.00002 0.00002 1.87302 D1 1.60570 -0.00263 0.00000 0.00000 0.00000 1.60570 D2 -2.61355 -0.00120 0.00001 -0.00001 0.00000 -2.61355 D3 -0.51977 -0.00118 0.00001 0.00001 0.00002 -0.51975 D4 -2.61355 -0.00120 0.00001 -0.00001 0.00000 -2.61355 D5 -0.54961 0.00024 0.00002 -0.00001 0.00000 -0.54961 D6 1.54417 0.00025 0.00002 0.00000 0.00002 1.54419 D7 -0.51977 -0.00118 0.00001 0.00001 0.00002 -0.51975 D8 1.54417 0.00025 0.00002 0.00000 0.00002 1.54419 D9 -2.64523 0.00027 0.00002 0.00002 0.00004 -2.64520 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000041 0.001800 YES RMS Displacement 0.000015 0.001200 YES Predicted change in Energy=-7.951728D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0922 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5357 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0929 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0913 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0922 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0929 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0913 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.6647 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.146 -DE/DX = 0.0009 ! ! A3 A(1,2,6) 108.3855 -DE/DX = -0.0009 ! ! A4 A(3,2,5) 111.0393 -DE/DX = 0.0005 ! ! A5 A(3,2,6) 112.0125 -DE/DX = -0.0005 ! ! A6 A(5,2,6) 107.3154 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.6649 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.0395 -DE/DX = 0.0005 ! ! A9 A(2,3,8) 112.0123 -DE/DX = -0.0005 ! ! A10 A(4,3,7) 106.1459 -DE/DX = 0.0009 ! ! A11 A(4,3,8) 108.3856 -DE/DX = -0.0009 ! ! A12 A(7,3,8) 107.3151 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 91.9998 -DE/DX = -0.0026 ! ! D2 D(1,2,3,7) -149.7453 -DE/DX = -0.0012 ! ! D3 D(1,2,3,8) -29.7806 -DE/DX = -0.0012 ! ! D4 D(5,2,3,4) -149.7454 -DE/DX = -0.0012 ! ! D5 D(5,2,3,7) -31.4906 -DE/DX = 0.0002 ! ! D6 D(5,2,3,8) 88.4742 -DE/DX = 0.0003 ! ! D7 D(6,2,3,4) -29.7804 -DE/DX = -0.0012 ! ! D8 D(6,2,3,7) 88.4745 -DE/DX = 0.0003 ! ! D9 D(6,2,3,8) -151.5608 -DE/DX = 0.0003 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00077596 RMS(Int)= 0.00126485 Iteration 2 RMS(Cart)= 0.00000129 RMS(Int)= 0.00126485 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126485 Iteration 1 RMS(Cart)= 0.00045618 RMS(Int)= 0.00074329 Iteration 2 RMS(Cart)= 0.00026821 RMS(Int)= 0.00082845 Iteration 3 RMS(Cart)= 0.00015767 RMS(Int)= 0.00094337 Iteration 4 RMS(Cart)= 0.00009269 RMS(Int)= 0.00102605 Iteration 5 RMS(Cart)= 0.00005448 RMS(Int)= 0.00107862 Iteration 6 RMS(Cart)= 0.00003202 RMS(Int)= 0.00111067 Iteration 7 RMS(Cart)= 0.00001882 RMS(Int)= 0.00112988 Iteration 8 RMS(Cart)= 0.00001106 RMS(Int)= 0.00114128 Iteration 9 RMS(Cart)= 0.00000650 RMS(Int)= 0.00114803 Iteration 10 RMS(Cart)= 0.00000382 RMS(Int)= 0.00115201 Iteration 11 RMS(Cart)= 0.00000225 RMS(Int)= 0.00115435 Iteration 12 RMS(Cart)= 0.00000132 RMS(Int)= 0.00115573 Iteration 13 RMS(Cart)= 0.00000078 RMS(Int)= 0.00115654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.112794 -0.724289 0.281839 2 6 0 0.006244 0.005832 1.085316 3 6 0 1.432202 -0.005830 1.655320 4 1 0 2.072297 0.724290 1.155295 5 1 0 -0.723106 -0.268530 1.851545 6 1 0 -0.276063 0.989159 0.705440 7 1 0 1.432408 0.268529 2.713178 8 1 0 1.898574 -0.989159 1.574719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092164 0.000000 3 C 2.188525 1.535707 0.000000 4 H 2.763318 2.188528 1.092164 0.000000 5 H 1.744757 1.092856 2.180107 3.047086 0.000000 6 H 1.772568 1.091300 2.193272 2.405685 1.759314 7 H 3.047088 2.180112 1.092857 1.744756 2.382663 8 H 2.405680 2.193270 1.091300 1.772570 2.732974 6 7 8 6 H 0.000000 7 H 2.732982 0.000000 8 H 3.065686 1.759312 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.0339326 19.8335184 19.7452619 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1242217186 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.73D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000414 0.000772 -0.001036 Rot= 1.000000 -0.000064 -0.000000 0.000161 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8560647081 A.U. after 6 cycles NFock= 6 Conv=0.30D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000969225 0.002532066 -0.002455940 2 6 -0.001042181 -0.004038734 0.002477270 3 6 -0.000952588 0.004038731 0.002512914 4 1 0.000990679 -0.002531905 -0.002447487 5 1 -0.000079306 0.000141826 0.000078853 6 1 0.000109832 -0.000102942 -0.000116634 7 1 0.000003380 -0.000142036 0.000111687 8 1 0.000000960 0.000102993 -0.000160662 ------------------------------------------------------------------- Cartesian Forces: Max 0.004038734 RMS 0.001755591 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002933343 RMS 0.000865968 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 186 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01255 0.05207 0.05335 0.05441 0.15971 Eigenvalues --- 0.16000 0.16000 0.16000 0.16123 0.16709 Eigenvalues --- 0.28261 0.34625 0.34636 0.34636 0.34636 Eigenvalues --- 0.34648 0.355771000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.50278871D-06 EMin= 1.25531456D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00325224 RMS(Int)= 0.00000844 Iteration 2 RMS(Cart)= 0.00000817 RMS(Int)= 0.00000176 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000176 Iteration 1 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000076 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06389 0.00001 0.00000 -0.00003 -0.00003 2.06386 R2 2.90207 0.00003 0.00000 0.00035 0.00035 2.90241 R3 2.06520 0.00007 0.00000 -0.00003 -0.00003 2.06517 R4 2.06226 -0.00008 0.00000 -0.00003 -0.00003 2.06223 R5 2.06389 0.00001 0.00000 -0.00003 -0.00003 2.06386 R6 2.06520 0.00007 0.00000 -0.00003 -0.00003 2.06517 R7 2.06226 -0.00008 0.00000 -0.00003 -0.00003 2.06223 A1 1.94893 0.00003 0.00000 0.00007 0.00006 1.94899 A2 1.84963 0.00101 0.00000 0.00289 0.00288 1.85251 A3 1.89451 -0.00097 0.00000 -0.00295 -0.00295 1.89156 A4 1.93643 0.00058 0.00000 0.00168 0.00168 1.93811 A5 1.95654 -0.00060 0.00000 -0.00145 -0.00145 1.95509 A6 1.87300 0.00002 0.00000 -0.00009 -0.00009 1.87291 A7 1.94893 0.00003 0.00000 0.00007 0.00006 1.94900 A8 1.93644 0.00058 0.00000 0.00168 0.00168 1.93812 A9 1.95653 -0.00060 0.00000 -0.00145 -0.00145 1.95509 A10 1.84962 0.00101 0.00000 0.00289 0.00288 1.85251 A11 1.89451 -0.00097 0.00000 -0.00295 -0.00295 1.89156 A12 1.87300 0.00002 0.00000 -0.00009 -0.00009 1.87290 D1 1.61442 -0.00293 0.00000 0.00000 0.00000 1.61443 D2 -2.60957 -0.00127 0.00000 0.00476 0.00477 -2.60481 D3 -0.51583 -0.00126 0.00000 0.00482 0.00482 -0.51101 D4 -2.60958 -0.00127 0.00000 0.00476 0.00477 -2.60481 D5 -0.55039 0.00039 0.00000 0.00953 0.00953 -0.54086 D6 1.54335 0.00040 0.00000 0.00959 0.00959 1.55294 D7 -0.51583 -0.00126 0.00000 0.00482 0.00482 -0.51101 D8 1.54336 0.00040 0.00000 0.00959 0.00959 1.55295 D9 -2.64609 0.00042 0.00000 0.00965 0.00965 -2.63644 Item Value Threshold Converged? Maximum Force 0.000131 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.006916 0.001800 NO RMS Displacement 0.003253 0.001200 NO Predicted change in Energy=-3.237560D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.112594 -0.725549 0.283075 2 6 0 0.005765 0.004991 1.086250 3 6 0 1.431905 -0.004989 1.656326 4 1 0 2.071300 0.725549 1.156053 5 1 0 -0.725106 -0.264927 1.852583 6 1 0 -0.274373 0.987221 0.701996 7 1 0 1.433141 0.264927 2.715308 8 1 0 1.899724 -0.987221 1.571059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092148 0.000000 3 C 2.188721 1.535891 0.000000 4 H 2.763543 2.188724 1.092147 0.000000 5 H 1.746625 1.092838 2.181463 3.047308 0.000000 6 H 1.770663 1.091286 2.192398 2.403502 1.759229 7 H 3.047310 2.181467 1.092840 1.746624 2.383919 8 H 2.403497 2.192397 1.091286 1.770664 2.736914 6 7 8 6 H 0.000000 7 H 2.736921 0.000000 8 H 3.062742 1.759227 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.0404942 19.8230772 19.7468490 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1219447113 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.73D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000407 -0.000780 0.001019 Rot= 1.000000 0.000065 -0.000000 -0.000163 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8560679545 A.U. after 6 cycles NFock= 6 Conv=0.42D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000906978 0.002296590 -0.002222534 2 6 -0.000916665 -0.003501242 0.002219562 3 6 -0.000865856 0.003501243 0.002239713 4 1 0.000874872 -0.002296431 -0.002235470 5 1 0.000000730 -0.000000066 0.000000941 6 1 0.000001512 0.000000106 -0.000000448 7 1 -0.000000910 -0.000000157 0.000000074 8 1 -0.000000661 -0.000000043 -0.000001839 ------------------------------------------------------------------- Cartesian Forces: Max 0.003501243 RMS 0.001556212 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002626745 RMS 0.000773170 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 186 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.25D-06 DEPred=-3.24D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.24D-02 DXNew= 5.0454D-01 6.7327D-02 Trust test= 1.00D+00 RLast= 2.24D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01252 0.05223 0.05333 0.05424 0.15971 Eigenvalues --- 0.16000 0.16000 0.16000 0.16122 0.16708 Eigenvalues --- 0.28261 0.34625 0.34636 0.34636 0.34636 Eigenvalues --- 0.34648 0.355771000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.25176145D-02 Quartic linear search produced a step of 0.00177. Iteration 1 RMS(Cart)= 0.00001556 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06386 0.00000 -0.00000 0.00000 0.00000 2.06386 R2 2.90241 0.00000 0.00000 -0.00000 0.00000 2.90241 R3 2.06517 0.00000 -0.00000 -0.00000 -0.00000 2.06517 R4 2.06223 -0.00000 -0.00000 0.00000 0.00000 2.06223 R5 2.06386 0.00000 -0.00000 0.00000 0.00000 2.06386 R6 2.06517 0.00000 -0.00000 -0.00000 -0.00000 2.06517 R7 2.06223 -0.00000 -0.00000 0.00000 0.00000 2.06223 A1 1.94899 -0.00001 0.00000 -0.00003 -0.00003 1.94897 A2 1.85251 0.00090 0.00001 0.00001 0.00001 1.85252 A3 1.89156 -0.00085 -0.00001 0.00001 0.00000 1.89156 A4 1.93811 0.00047 0.00000 -0.00000 0.00000 1.93811 A5 1.95509 -0.00047 -0.00000 -0.00000 -0.00001 1.95508 A6 1.87291 0.00001 -0.00000 0.00002 0.00002 1.87292 A7 1.94900 -0.00001 0.00000 -0.00003 -0.00003 1.94897 A8 1.93812 0.00047 0.00000 -0.00000 0.00000 1.93812 A9 1.95509 -0.00047 -0.00000 -0.00000 -0.00001 1.95508 A10 1.85251 0.00090 0.00001 0.00001 0.00001 1.85252 A11 1.89156 -0.00085 -0.00001 0.00001 0.00000 1.89156 A12 1.87290 0.00001 -0.00000 0.00002 0.00002 1.87292 D1 1.61443 -0.00263 0.00000 0.00000 0.00000 1.61443 D2 -2.60481 -0.00120 0.00001 -0.00001 0.00000 -2.60481 D3 -0.51101 -0.00118 0.00001 0.00001 0.00002 -0.51099 D4 -2.60481 -0.00120 0.00001 -0.00001 0.00000 -2.60481 D5 -0.54086 0.00024 0.00002 -0.00001 0.00000 -0.54086 D6 1.55294 0.00025 0.00002 0.00000 0.00002 1.55296 D7 -0.51101 -0.00118 0.00001 0.00001 0.00002 -0.51099 D8 1.55295 0.00025 0.00002 0.00000 0.00002 1.55297 D9 -2.63644 0.00027 0.00002 0.00002 0.00004 -2.63640 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000041 0.001800 YES RMS Displacement 0.000016 0.001200 YES Predicted change in Energy=-7.937564D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0921 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5359 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0928 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0913 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0921 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0928 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0913 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.669 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.1411 -DE/DX = 0.0009 ! ! A3 A(1,2,6) 108.3784 -DE/DX = -0.0008 ! ! A4 A(3,2,5) 111.0457 -DE/DX = 0.0005 ! ! A5 A(3,2,6) 112.0183 -DE/DX = -0.0005 ! ! A6 A(5,2,6) 107.3098 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.6692 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.0459 -DE/DX = 0.0005 ! ! A9 A(2,3,8) 112.0181 -DE/DX = -0.0005 ! ! A10 A(4,3,7) 106.1409 -DE/DX = 0.0009 ! ! A11 A(4,3,8) 108.3785 -DE/DX = -0.0008 ! ! A12 A(7,3,8) 107.3095 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 92.4998 -DE/DX = -0.0026 ! ! D2 D(1,2,3,7) -149.2445 -DE/DX = -0.0012 ! ! D3 D(1,2,3,8) -29.2786 -DE/DX = -0.0012 ! ! D4 D(5,2,3,4) -149.2447 -DE/DX = -0.0012 ! ! D5 D(5,2,3,7) -30.989 -DE/DX = 0.0002 ! ! D6 D(5,2,3,8) 88.9769 -DE/DX = 0.0003 ! ! D7 D(6,2,3,4) -29.2784 -DE/DX = -0.0012 ! ! D8 D(6,2,3,7) 88.9772 -DE/DX = 0.0003 ! ! D9 D(6,2,3,8) -151.0569 -DE/DX = 0.0003 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00077672 RMS(Int)= 0.00126482 Iteration 2 RMS(Cart)= 0.00000128 RMS(Int)= 0.00126482 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126482 Iteration 1 RMS(Cart)= 0.00045661 RMS(Int)= 0.00074324 Iteration 2 RMS(Cart)= 0.00026845 RMS(Int)= 0.00082840 Iteration 3 RMS(Cart)= 0.00015781 RMS(Int)= 0.00094331 Iteration 4 RMS(Cart)= 0.00009276 RMS(Int)= 0.00102598 Iteration 5 RMS(Cart)= 0.00005452 RMS(Int)= 0.00107853 Iteration 6 RMS(Cart)= 0.00003205 RMS(Int)= 0.00111058 Iteration 7 RMS(Cart)= 0.00001884 RMS(Int)= 0.00112978 Iteration 8 RMS(Cart)= 0.00001107 RMS(Int)= 0.00114118 Iteration 9 RMS(Cart)= 0.00000651 RMS(Int)= 0.00114792 Iteration 10 RMS(Cart)= 0.00000382 RMS(Int)= 0.00115190 Iteration 11 RMS(Cart)= 0.00000225 RMS(Int)= 0.00115424 Iteration 12 RMS(Cart)= 0.00000132 RMS(Int)= 0.00115562 Iteration 13 RMS(Cart)= 0.00000078 RMS(Int)= 0.00115643 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.114149 -0.727330 0.284759 2 6 0 0.006167 0.005820 1.085261 3 6 0 1.432296 -0.005818 1.655333 4 1 0 2.071265 0.727331 1.158345 5 1 0 -0.723675 -0.264230 1.852529 6 1 0 -0.274659 0.987989 0.701352 7 1 0 1.432141 0.264229 2.714282 8 1 0 1.900375 -0.987989 1.570790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092148 0.000000 3 C 2.188731 1.535891 0.000000 4 H 2.766808 2.188733 1.092148 0.000000 5 H 1.744674 1.092838 2.180337 3.045780 0.000000 6 H 1.772465 1.091286 2.193497 2.404194 1.759226 7 H 3.045781 2.180341 1.092840 1.744674 2.381056 8 H 2.404189 2.193495 1.091286 1.772467 2.736575 6 7 8 6 H 0.000000 7 H 2.736583 0.000000 8 H 3.064504 1.759223 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.0423883 19.8290577 19.7409341 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1220871242 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.73D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000416 0.000768 -0.001041 Rot= 1.000000 -0.000064 -0.000000 0.000160 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8560091418 A.U. after 6 cycles NFock= 6 Conv=0.30D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000972739 0.002518896 -0.002464613 2 6 -0.001045675 -0.004017942 0.002486563 3 6 -0.000956465 0.004017938 0.002522058 4 1 0.000994110 -0.002518721 -0.002456175 5 1 -0.000079002 0.000142451 0.000078210 6 1 0.000109571 -0.000103592 -0.000116595 7 1 0.000003596 -0.000142680 0.000111019 8 1 0.000001127 0.000103650 -0.000160467 ------------------------------------------------------------------- Cartesian Forces: Max 0.004017942 RMS 0.001752478 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002931532 RMS 0.000865409 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 187 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01251 0.05206 0.05333 0.05440 0.15971 Eigenvalues --- 0.16000 0.16000 0.16000 0.16123 0.16707 Eigenvalues --- 0.28261 0.34625 0.34636 0.34636 0.34636 Eigenvalues --- 0.34648 0.355771000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.53808116D-06 EMin= 1.25149058D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00326749 RMS(Int)= 0.00000852 Iteration 2 RMS(Cart)= 0.00000825 RMS(Int)= 0.00000178 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000178 Iteration 1 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000076 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06386 0.00001 0.00000 -0.00003 -0.00003 2.06383 R2 2.90241 0.00003 0.00000 0.00035 0.00035 2.90276 R3 2.06517 0.00007 0.00000 -0.00003 -0.00003 2.06513 R4 2.06223 -0.00008 0.00000 -0.00003 -0.00003 2.06221 R5 2.06386 0.00001 0.00000 -0.00003 -0.00003 2.06383 R6 2.06517 0.00007 0.00000 -0.00003 -0.00003 2.06513 R7 2.06223 -0.00008 0.00000 -0.00003 -0.00003 2.06221 A1 1.94900 0.00003 0.00000 0.00007 0.00006 1.94907 A2 1.84954 0.00101 0.00000 0.00290 0.00290 1.85244 A3 1.89438 -0.00097 0.00000 -0.00296 -0.00296 1.89142 A4 1.93655 0.00058 0.00000 0.00169 0.00169 1.93823 A5 1.95664 -0.00060 0.00000 -0.00145 -0.00145 1.95518 A6 1.87290 0.00002 0.00000 -0.00009 -0.00009 1.87281 A7 1.94901 0.00003 0.00000 0.00007 0.00006 1.94907 A8 1.93655 0.00058 0.00000 0.00169 0.00169 1.93823 A9 1.95664 -0.00060 0.00000 -0.00145 -0.00145 1.95518 A10 1.84954 0.00101 0.00000 0.00290 0.00290 1.85244 A11 1.89438 -0.00097 0.00000 -0.00296 -0.00296 1.89142 A12 1.87290 0.00002 0.00000 -0.00009 -0.00009 1.87281 D1 1.62315 -0.00293 0.00000 0.00000 0.00000 1.62315 D2 -2.60083 -0.00127 0.00000 0.00478 0.00479 -2.59605 D3 -0.50707 -0.00126 0.00000 0.00485 0.00485 -0.50223 D4 -2.60084 -0.00127 0.00000 0.00478 0.00479 -2.59605 D5 -0.54164 0.00039 0.00000 0.00957 0.00957 -0.53207 D6 1.55213 0.00040 0.00000 0.00963 0.00963 1.56176 D7 -0.50707 -0.00126 0.00000 0.00485 0.00485 -0.50222 D8 1.55213 0.00040 0.00000 0.00963 0.00963 1.56176 D9 -2.63729 0.00042 0.00000 0.00969 0.00969 -2.62760 Item Value Threshold Converged? Maximum Force 0.000131 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.006937 0.001800 NO RMS Displacement 0.003268 0.001200 NO Predicted change in Energy=-3.255237D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.113949 -0.728589 0.286005 2 6 0 0.005684 0.004980 1.086204 3 6 0 1.431995 -0.004978 1.656349 4 1 0 2.070262 0.728590 1.159110 5 1 0 -0.725682 -0.260603 1.853554 6 1 0 -0.272960 0.986027 0.697902 7 1 0 1.432889 0.260602 2.716408 8 1 0 1.901522 -0.986028 1.567120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092132 0.000000 3 C 2.188926 1.536076 0.000000 4 H 2.767030 2.188928 1.092132 0.000000 5 H 1.746550 1.092820 2.181698 3.045990 0.000000 6 H 1.770551 1.091273 2.192621 2.402015 1.759140 7 H 3.045991 2.181702 1.092822 1.746550 2.382352 8 H 2.402010 2.192619 1.091273 1.770553 2.740527 6 7 8 6 H 0.000000 7 H 2.740535 0.000000 8 H 3.061521 1.759138 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.0489606 19.8185828 19.7425347 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1198045185 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.73D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000411 -0.000779 0.001028 Rot= 1.000000 0.000065 -0.000000 -0.000163 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8560124060 A.U. after 6 cycles NFock= 6 Conv=0.42D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000909375 0.002283014 -0.002228858 2 6 -0.000918970 -0.003480598 0.002225903 3 6 -0.000868558 0.003480598 0.002245898 4 1 0.000877492 -0.002282841 -0.002241684 5 1 0.000000730 -0.000000071 0.000000952 6 1 0.000001524 0.000000115 -0.000000443 7 1 -0.000000924 -0.000000170 0.000000088 8 1 -0.000000669 -0.000000046 -0.000001855 ------------------------------------------------------------------- Cartesian Forces: Max 0.003480598 RMS 0.001552420 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002623248 RMS 0.000772118 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 187 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.26D-06 DEPred=-3.26D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.25D-02 DXNew= 5.0454D-01 6.7624D-02 Trust test= 1.00D+00 RLast= 2.25D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01248 0.05222 0.05332 0.05423 0.15971 Eigenvalues --- 0.16000 0.16000 0.16000 0.16122 0.16706 Eigenvalues --- 0.28262 0.34625 0.34636 0.34636 0.34636 Eigenvalues --- 0.34648 0.355771000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.24793773D-02 Quartic linear search produced a step of 0.00180. Iteration 1 RMS(Cart)= 0.00001564 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06383 0.00000 -0.00000 0.00000 0.00000 2.06383 R2 2.90276 -0.00000 0.00000 -0.00000 0.00000 2.90276 R3 2.06513 0.00000 -0.00000 -0.00000 -0.00000 2.06513 R4 2.06221 -0.00000 -0.00000 0.00000 0.00000 2.06221 R5 2.06383 0.00000 -0.00000 0.00000 0.00000 2.06383 R6 2.06513 0.00000 -0.00000 -0.00000 -0.00000 2.06513 R7 2.06221 -0.00000 -0.00000 0.00000 0.00000 2.06221 A1 1.94907 -0.00001 0.00000 -0.00003 -0.00003 1.94904 A2 1.85244 0.00090 0.00001 0.00001 0.00001 1.85245 A3 1.89142 -0.00085 -0.00001 0.00001 0.00000 1.89142 A4 1.93823 0.00047 0.00000 -0.00000 0.00000 1.93823 A5 1.95518 -0.00047 -0.00000 -0.00000 -0.00001 1.95518 A6 1.87281 0.00001 -0.00000 0.00002 0.00002 1.87283 A7 1.94907 -0.00001 0.00000 -0.00003 -0.00003 1.94904 A8 1.93823 0.00047 0.00000 -0.00000 0.00000 1.93824 A9 1.95518 -0.00047 -0.00000 -0.00000 -0.00001 1.95518 A10 1.85244 0.00090 0.00001 0.00001 0.00001 1.85245 A11 1.89142 -0.00085 -0.00001 0.00001 0.00000 1.89143 A12 1.87281 0.00001 -0.00000 0.00002 0.00002 1.87282 D1 1.62315 -0.00262 0.00000 0.00000 0.00000 1.62315 D2 -2.59605 -0.00119 0.00001 -0.00001 0.00000 -2.59604 D3 -0.50223 -0.00118 0.00001 0.00001 0.00002 -0.50221 D4 -2.59605 -0.00119 0.00001 -0.00001 0.00000 -2.59605 D5 -0.53207 0.00024 0.00002 -0.00001 0.00000 -0.53206 D6 1.56176 0.00025 0.00002 0.00000 0.00002 1.56178 D7 -0.50222 -0.00118 0.00001 0.00001 0.00002 -0.50220 D8 1.56176 0.00025 0.00002 0.00000 0.00002 1.56178 D9 -2.62760 0.00027 0.00002 0.00002 0.00004 -2.62756 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000041 0.001800 YES RMS Displacement 0.000016 0.001200 YES Predicted change in Energy=-7.917962D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0921 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5361 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0928 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0913 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0921 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0928 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0913 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.6733 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.1369 -DE/DX = 0.0009 ! ! A3 A(1,2,6) 108.3705 -DE/DX = -0.0008 ! ! A4 A(3,2,5) 111.0524 -DE/DX = 0.0005 ! ! A5 A(3,2,6) 112.0238 -DE/DX = -0.0005 ! ! A6 A(5,2,6) 107.3041 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.6734 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.0527 -DE/DX = 0.0005 ! ! A9 A(2,3,8) 112.0237 -DE/DX = -0.0005 ! ! A10 A(4,3,7) 106.1368 -DE/DX = 0.0009 ! ! A11 A(4,3,8) 108.3706 -DE/DX = -0.0008 ! ! A12 A(7,3,8) 107.3039 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 92.9998 -DE/DX = -0.0026 ! ! D2 D(1,2,3,7) -148.7426 -DE/DX = -0.0012 ! ! D3 D(1,2,3,8) -28.7755 -DE/DX = -0.0012 ! ! D4 D(5,2,3,4) -148.7427 -DE/DX = -0.0012 ! ! D5 D(5,2,3,7) -30.4851 -DE/DX = 0.0002 ! ! D6 D(5,2,3,8) 89.482 -DE/DX = 0.0003 ! ! D7 D(6,2,3,4) -28.7753 -DE/DX = -0.0012 ! ! D8 D(6,2,3,7) 89.4824 -DE/DX = 0.0003 ! ! D9 D(6,2,3,8) -150.5505 -DE/DX = 0.0003 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00077749 RMS(Int)= 0.00126480 Iteration 2 RMS(Cart)= 0.00000128 RMS(Int)= 0.00126480 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126480 Iteration 1 RMS(Cart)= 0.00045704 RMS(Int)= 0.00074319 Iteration 2 RMS(Cart)= 0.00026869 RMS(Int)= 0.00082835 Iteration 3 RMS(Cart)= 0.00015794 RMS(Int)= 0.00094324 Iteration 4 RMS(Cart)= 0.00009284 RMS(Int)= 0.00102591 Iteration 5 RMS(Cart)= 0.00005457 RMS(Int)= 0.00107845 Iteration 6 RMS(Cart)= 0.00003207 RMS(Int)= 0.00111049 Iteration 7 RMS(Cart)= 0.00001885 RMS(Int)= 0.00112968 Iteration 8 RMS(Cart)= 0.00001108 RMS(Int)= 0.00114108 Iteration 9 RMS(Cart)= 0.00000651 RMS(Int)= 0.00114782 Iteration 10 RMS(Cart)= 0.00000383 RMS(Int)= 0.00115179 Iteration 11 RMS(Cart)= 0.00000225 RMS(Int)= 0.00115413 Iteration 12 RMS(Cart)= 0.00000132 RMS(Int)= 0.00115551 Iteration 13 RMS(Cart)= 0.00000078 RMS(Int)= 0.00115632 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.115506 -0.730362 0.287697 2 6 0 0.006087 0.005805 1.085211 3 6 0 1.432388 -0.005803 1.655351 4 1 0 2.070223 0.730363 1.161409 5 1 0 -0.724244 -0.259908 1.853500 6 1 0 -0.273251 0.986792 0.697254 7 1 0 1.431884 0.259908 2.715378 8 1 0 1.902180 -0.986792 1.566851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092133 0.000000 3 C 2.188935 1.536076 0.000000 4 H 2.770289 2.188938 1.092133 0.000000 5 H 1.744600 1.092820 2.180572 3.044450 0.000000 6 H 1.772354 1.091273 2.193719 2.402721 1.759137 7 H 3.044451 2.180576 1.092822 1.744599 2.379481 8 H 2.402716 2.193717 1.091273 1.772355 2.740188 6 7 8 6 H 0.000000 7 H 2.740196 0.000000 8 H 3.063288 1.759134 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.0508458 19.8245593 19.7366285 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1199478628 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.73D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000418 0.000765 -0.001045 Rot= 1.000000 -0.000064 -0.000000 0.000160 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8559536725 A.U. after 6 cycles NFock= 6 Conv=0.30D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000975593 0.002504109 -0.002471674 2 6 -0.001048479 -0.003994656 0.002494261 3 6 -0.000959741 0.003994651 0.002529571 4 1 0.000996906 -0.002503922 -0.002463238 5 1 -0.000078693 0.000143073 0.000077561 6 1 0.000109310 -0.000104247 -0.000116554 7 1 0.000003811 -0.000143320 0.000110344 8 1 0.000001293 0.000104311 -0.000160270 ------------------------------------------------------------------- Cartesian Forces: Max 0.003994656 RMS 0.001748283 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002927895 RMS 0.000864314 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 188 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01248 0.05205 0.05332 0.05439 0.15971 Eigenvalues --- 0.16000 0.16000 0.16000 0.16122 0.16706 Eigenvalues --- 0.28262 0.34625 0.34636 0.34636 0.34636 Eigenvalues --- 0.34648 0.355771000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.57358150D-06 EMin= 1.24767179D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00328281 RMS(Int)= 0.00000860 Iteration 2 RMS(Cart)= 0.00000832 RMS(Int)= 0.00000179 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000179 Iteration 1 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000076 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06383 0.00001 0.00000 -0.00003 -0.00003 2.06380 R2 2.90276 0.00003 0.00000 0.00035 0.00035 2.90311 R3 2.06513 0.00007 0.00000 -0.00004 -0.00004 2.06510 R4 2.06221 -0.00008 0.00000 -0.00002 -0.00002 2.06218 R5 2.06383 0.00001 0.00000 -0.00003 -0.00003 2.06380 R6 2.06513 0.00007 0.00000 -0.00004 -0.00004 2.06510 R7 2.06221 -0.00008 0.00000 -0.00002 -0.00002 2.06218 A1 1.94908 0.00003 0.00000 0.00006 0.00006 1.94914 A2 1.84947 0.00101 0.00000 0.00291 0.00291 1.85238 A3 1.89424 -0.00097 0.00000 -0.00297 -0.00297 1.89127 A4 1.93666 0.00058 0.00000 0.00169 0.00169 1.93836 A5 1.95673 -0.00060 0.00000 -0.00146 -0.00146 1.95528 A6 1.87280 0.00002 0.00000 -0.00009 -0.00009 1.87271 A7 1.94908 0.00003 0.00000 0.00006 0.00006 1.94914 A8 1.93667 0.00058 0.00000 0.00169 0.00169 1.93836 A9 1.95673 -0.00060 0.00000 -0.00146 -0.00146 1.95527 A10 1.84947 0.00101 0.00000 0.00291 0.00291 1.85238 A11 1.89425 -0.00097 0.00000 -0.00297 -0.00297 1.89127 A12 1.87280 0.00002 0.00000 -0.00009 -0.00009 1.87271 D1 1.63188 -0.00293 0.00000 0.00000 0.00000 1.63188 D2 -2.59207 -0.00127 0.00000 0.00481 0.00481 -2.58727 D3 -0.49829 -0.00126 0.00000 0.00487 0.00487 -0.49342 D4 -2.59207 -0.00127 0.00000 0.00481 0.00481 -2.58727 D5 -0.53284 0.00039 0.00000 0.00961 0.00961 -0.52323 D6 1.56094 0.00040 0.00000 0.00967 0.00967 1.57062 D7 -0.49829 -0.00126 0.00000 0.00487 0.00487 -0.49342 D8 1.56095 0.00040 0.00000 0.00967 0.00967 1.57062 D9 -2.62845 0.00042 0.00000 0.00974 0.00973 -2.61872 Item Value Threshold Converged? Maximum Force 0.000131 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.006957 0.001800 NO RMS Displacement 0.003284 0.001200 NO Predicted change in Energy=-3.273028D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.115306 -0.731620 0.288954 2 6 0 0.005601 0.004965 1.086162 3 6 0 1.432084 -0.004963 1.656376 4 1 0 2.069212 0.731621 1.162181 5 1 0 -0.726259 -0.256256 1.854512 6 1 0 -0.271542 0.984807 0.693798 7 1 0 1.432646 0.256256 2.717500 8 1 0 1.903324 -0.984807 1.563169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092116 0.000000 3 C 2.189130 1.536261 0.000000 4 H 2.770509 2.189132 1.092116 0.000000 5 H 1.746484 1.092802 2.181937 3.044648 0.000000 6 H 1.770432 1.091260 2.192840 2.400545 1.759051 7 H 3.044649 2.181941 1.092803 1.746484 2.380816 8 H 2.400541 2.192838 1.091260 1.770434 2.744152 6 7 8 6 H 0.000000 7 H 2.744160 0.000000 8 H 3.060266 1.759049 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.0574241 19.8140540 19.7382452 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1176612213 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.72D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000415 -0.000778 0.001038 Rot= 1.000000 0.000065 -0.000000 -0.000163 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8559569545 A.U. after 6 cycles NFock= 6 Conv=0.43D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000911097 0.002267832 -0.002233553 2 6 -0.000920588 -0.003457502 0.002230618 3 6 -0.000870637 0.003457502 0.002250432 4 1 0.000879476 -0.002267647 -0.002246252 5 1 0.000000730 -0.000000075 0.000000961 6 1 0.000001537 0.000000124 -0.000000438 7 1 -0.000000938 -0.000000184 0.000000103 8 1 -0.000000677 -0.000000049 -0.000001870 ------------------------------------------------------------------- Cartesian Forces: Max 0.003457502 RMS 0.001547545 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002617914 RMS 0.000770525 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 188 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.28D-06 DEPred=-3.27D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.26D-02 DXNew= 5.0454D-01 6.7924D-02 Trust test= 1.00D+00 RLast= 2.26D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01244 0.05221 0.05331 0.05422 0.15971 Eigenvalues --- 0.16000 0.16000 0.16000 0.16121 0.16705 Eigenvalues --- 0.28262 0.34625 0.34636 0.34636 0.34636 Eigenvalues --- 0.34648 0.355771000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.24412185D-02 Quartic linear search produced a step of 0.00183. Iteration 1 RMS(Cart)= 0.00001571 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06380 0.00000 -0.00000 0.00000 0.00000 2.06380 R2 2.90311 -0.00000 0.00000 -0.00000 -0.00000 2.90311 R3 2.06510 0.00000 -0.00000 -0.00000 -0.00000 2.06510 R4 2.06218 -0.00000 -0.00000 0.00000 0.00000 2.06218 R5 2.06380 0.00000 -0.00000 0.00000 0.00000 2.06380 R6 2.06510 0.00000 -0.00000 -0.00000 -0.00000 2.06510 R7 2.06218 -0.00000 -0.00000 0.00000 0.00000 2.06218 A1 1.94914 -0.00001 0.00000 -0.00003 -0.00003 1.94911 A2 1.85238 0.00090 0.00001 0.00001 0.00001 1.85239 A3 1.89127 -0.00085 -0.00001 0.00001 0.00000 1.89127 A4 1.93836 0.00047 0.00000 -0.00000 0.00000 1.93836 A5 1.95528 -0.00047 -0.00000 -0.00000 -0.00001 1.95527 A6 1.87271 0.00001 -0.00000 0.00002 0.00002 1.87273 A7 1.94914 -0.00001 0.00000 -0.00003 -0.00003 1.94912 A8 1.93836 0.00047 0.00000 -0.00000 0.00000 1.93836 A9 1.95527 -0.00047 -0.00000 -0.00000 -0.00001 1.95527 A10 1.85238 0.00090 0.00001 0.00001 0.00001 1.85239 A11 1.89127 -0.00085 -0.00001 0.00001 0.00000 1.89128 A12 1.87271 0.00001 -0.00000 0.00002 0.00002 1.87272 D1 1.63188 -0.00262 0.00000 0.00000 0.00000 1.63188 D2 -2.58727 -0.00119 0.00001 -0.00001 0.00000 -2.58726 D3 -0.49342 -0.00118 0.00001 0.00001 0.00002 -0.49340 D4 -2.58727 -0.00119 0.00001 -0.00001 0.00000 -2.58726 D5 -0.52323 0.00023 0.00002 -0.00001 0.00000 -0.52322 D6 1.57062 0.00025 0.00002 0.00000 0.00002 1.57064 D7 -0.49342 -0.00118 0.00001 0.00001 0.00002 -0.49340 D8 1.57062 0.00025 0.00002 0.00000 0.00002 1.57064 D9 -2.61872 0.00027 0.00002 0.00002 0.00004 -2.61868 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000041 0.001800 YES RMS Displacement 0.000016 0.001200 YES Predicted change in Energy=-7.892921D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0921 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5363 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0928 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0913 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0921 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0928 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0913 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.6774 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.1335 -DE/DX = 0.0009 ! ! A3 A(1,2,6) 108.3619 -DE/DX = -0.0008 ! ! A4 A(3,2,5) 111.0596 -DE/DX = 0.0005 ! ! A5 A(3,2,6) 112.029 -DE/DX = -0.0005 ! ! A6 A(5,2,6) 107.2985 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.6776 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.0598 -DE/DX = 0.0005 ! ! A9 A(2,3,8) 112.0289 -DE/DX = -0.0005 ! ! A10 A(4,3,7) 106.1334 -DE/DX = 0.0009 ! ! A11 A(4,3,8) 108.362 -DE/DX = -0.0008 ! ! A12 A(7,3,8) 107.2982 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 93.4998 -DE/DX = -0.0026 ! ! D2 D(1,2,3,7) -148.2394 -DE/DX = -0.0012 ! ! D3 D(1,2,3,8) -28.271 -DE/DX = -0.0012 ! ! D4 D(5,2,3,4) -148.2395 -DE/DX = -0.0012 ! ! D5 D(5,2,3,7) -29.9787 -DE/DX = 0.0002 ! ! D6 D(5,2,3,8) 89.9896 -DE/DX = 0.0003 ! ! D7 D(6,2,3,4) -28.2708 -DE/DX = -0.0012 ! ! D8 D(6,2,3,7) 89.99 -DE/DX = 0.0003 ! ! D9 D(6,2,3,8) -150.0417 -DE/DX = 0.0003 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00077825 RMS(Int)= 0.00126477 Iteration 2 RMS(Cart)= 0.00000128 RMS(Int)= 0.00126477 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126477 Iteration 1 RMS(Cart)= 0.00045747 RMS(Int)= 0.00074315 Iteration 2 RMS(Cart)= 0.00026893 RMS(Int)= 0.00082830 Iteration 3 RMS(Cart)= 0.00015808 RMS(Int)= 0.00094318 Iteration 4 RMS(Cart)= 0.00009291 RMS(Int)= 0.00102583 Iteration 5 RMS(Cart)= 0.00005461 RMS(Int)= 0.00107836 Iteration 6 RMS(Cart)= 0.00003209 RMS(Int)= 0.00111040 Iteration 7 RMS(Cart)= 0.00001886 RMS(Int)= 0.00112958 Iteration 8 RMS(Cart)= 0.00001109 RMS(Int)= 0.00114098 Iteration 9 RMS(Cart)= 0.00000651 RMS(Int)= 0.00114772 Iteration 10 RMS(Cart)= 0.00000383 RMS(Int)= 0.00115169 Iteration 11 RMS(Cart)= 0.00000225 RMS(Int)= 0.00115403 Iteration 12 RMS(Cart)= 0.00000132 RMS(Int)= 0.00115541 Iteration 13 RMS(Cart)= 0.00000078 RMS(Int)= 0.00115621 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.116865 -0.733385 0.290654 2 6 0 0.006006 0.005787 1.085165 3 6 0 1.432479 -0.005785 1.655375 4 1 0 2.069170 0.733386 1.164488 5 1 0 -0.724814 -0.255565 1.854459 6 1 0 -0.271838 0.985568 0.693145 7 1 0 1.431636 0.255565 2.716466 8 1 0 1.903989 -0.985568 1.562900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092117 0.000000 3 C 2.189139 1.536261 0.000000 4 H 2.773761 2.189141 1.092117 0.000000 5 H 1.744534 1.092802 2.180811 3.043096 0.000000 6 H 1.772234 1.091260 2.193938 2.401266 1.759047 7 H 3.043097 2.180815 1.092803 1.744534 2.377938 8 H 2.401262 2.193936 1.091260 1.772236 2.743814 6 7 8 6 H 0.000000 7 H 2.743821 0.000000 8 H 3.062038 1.759045 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.0592994 19.8200261 19.7323481 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1178054129 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.72D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000420 0.000761 -0.001049 Rot= 1.000000 -0.000064 -0.000000 0.000159 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8558983390 A.U. after 6 cycles NFock= 6 Conv=0.30D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000977776 0.002487718 -0.002477093 2 6 -0.001050584 -0.003968894 0.002500333 3 6 -0.000962404 0.003968889 0.002535425 4 1 0.000999057 -0.002487519 -0.002468650 5 1 -0.000078379 0.000143692 0.000076907 6 1 0.000109049 -0.000104904 -0.000116511 7 1 0.000004027 -0.000143957 0.000109660 8 1 0.000001457 0.000104976 -0.000160070 ------------------------------------------------------------------- Cartesian Forces: Max 0.003968894 RMS 0.001743006 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002922421 RMS 0.000862681 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 189 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01244 0.05204 0.05331 0.05438 0.15971 Eigenvalues --- 0.16000 0.16000 0.16000 0.16122 0.16705 Eigenvalues --- 0.28262 0.34625 0.34636 0.34636 0.34636 Eigenvalues --- 0.34648 0.355771000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.60926335D-06 EMin= 1.24386095D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00329819 RMS(Int)= 0.00000869 Iteration 2 RMS(Cart)= 0.00000840 RMS(Int)= 0.00000181 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000181 Iteration 1 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000076 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06380 0.00001 0.00000 -0.00003 -0.00003 2.06377 R2 2.90311 0.00003 0.00000 0.00035 0.00035 2.90346 R3 2.06510 0.00007 0.00000 -0.00004 -0.00004 2.06506 R4 2.06218 -0.00008 0.00000 -0.00002 -0.00002 2.06216 R5 2.06380 0.00001 0.00000 -0.00003 -0.00003 2.06377 R6 2.06510 0.00007 0.00000 -0.00004 -0.00004 2.06506 R7 2.06218 -0.00008 0.00000 -0.00002 -0.00002 2.06216 A1 1.94915 0.00003 0.00000 0.00006 0.00006 1.94921 A2 1.84941 0.00100 0.00000 0.00293 0.00292 1.85233 A3 1.89409 -0.00097 0.00000 -0.00298 -0.00299 1.89111 A4 1.93679 0.00057 0.00000 0.00170 0.00170 1.93849 A5 1.95683 -0.00060 0.00000 -0.00146 -0.00146 1.95536 A6 1.87271 0.00002 0.00000 -0.00009 -0.00009 1.87261 A7 1.94915 0.00003 0.00000 0.00006 0.00006 1.94921 A8 1.93679 0.00057 0.00000 0.00170 0.00170 1.93849 A9 1.95682 -0.00060 0.00000 -0.00146 -0.00146 1.95536 A10 1.84941 0.00100 0.00000 0.00293 0.00292 1.85233 A11 1.89410 -0.00097 0.00000 -0.00298 -0.00299 1.89111 A12 1.87270 0.00002 0.00000 -0.00009 -0.00009 1.87261 D1 1.64060 -0.00292 0.00000 0.00000 0.00000 1.64061 D2 -2.58329 -0.00127 0.00000 0.00483 0.00483 -2.57846 D3 -0.48949 -0.00125 0.00000 0.00489 0.00489 -0.48460 D4 -2.58329 -0.00127 0.00000 0.00483 0.00483 -2.57846 D5 -0.52400 0.00039 0.00000 0.00965 0.00965 -0.51435 D6 1.56980 0.00040 0.00000 0.00972 0.00972 1.57952 D7 -0.48948 -0.00125 0.00000 0.00489 0.00489 -0.48459 D8 1.56981 0.00040 0.00000 0.00972 0.00972 1.57952 D9 -2.61957 0.00042 0.00000 0.00978 0.00978 -2.60980 Item Value Threshold Converged? Maximum Force 0.000131 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.006978 0.001800 NO RMS Displacement 0.003299 0.001200 NO Predicted change in Energy=-3.290919D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.116665 -0.734643 0.291920 2 6 0 0.005516 0.004947 1.086126 3 6 0 1.432172 -0.004946 1.656408 4 1 0 2.068152 0.734644 1.165267 5 1 0 -0.726836 -0.251888 1.855457 6 1 0 -0.270120 0.983558 0.689684 7 1 0 1.432412 0.251888 2.718582 8 1 0 1.905130 -0.983559 1.559208 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092101 0.000000 3 C 2.189333 1.536446 0.000000 4 H 2.773979 2.189335 1.092101 0.000000 5 H 1.746427 1.092783 2.182181 3.043282 0.000000 6 H 1.770305 1.091247 2.193056 2.399094 1.758962 7 H 3.043283 2.182184 1.092784 1.746427 2.379312 8 H 2.399090 2.193054 1.091247 1.770307 2.747790 6 7 8 6 H 0.000000 7 H 2.747797 0.000000 8 H 3.058976 1.758960 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.0658790 19.8094940 19.7339836 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1155163209 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.72D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000418 -0.000778 0.001047 Rot= 1.000000 0.000065 -0.000000 -0.000162 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8559016390 A.U. after 6 cycles NFock= 6 Conv=0.43D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000912135 0.002251061 -0.002236590 2 6 -0.000921510 -0.003431977 0.002233679 3 6 -0.000872081 0.003431976 0.002253288 4 1 0.000880815 -0.002250864 -0.002249147 5 1 0.000000728 -0.000000078 0.000000970 6 1 0.000001548 0.000000134 -0.000000433 7 1 -0.000000951 -0.000000198 0.000000117 8 1 -0.000000685 -0.000000053 -0.000001883 ------------------------------------------------------------------- Cartesian Forces: Max 0.003431977 RMS 0.001541587 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002610736 RMS 0.000768389 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 189 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.30D-06 DEPred=-3.29D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.27D-02 DXNew= 5.0454D-01 6.8225D-02 Trust test= 1.00D+00 RLast= 2.27D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01240 0.05221 0.05329 0.05421 0.15971 Eigenvalues --- 0.16000 0.16000 0.16000 0.16121 0.16704 Eigenvalues --- 0.28262 0.34625 0.34636 0.34636 0.34636 Eigenvalues --- 0.34648 0.355761000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.24031640D-02 Quartic linear search produced a step of 0.00186. Iteration 1 RMS(Cart)= 0.00001578 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06377 0.00000 -0.00000 0.00000 0.00000 2.06377 R2 2.90346 -0.00000 0.00000 -0.00000 -0.00000 2.90346 R3 2.06506 0.00000 -0.00000 -0.00000 -0.00000 2.06506 R4 2.06216 -0.00000 -0.00000 0.00000 0.00000 2.06216 R5 2.06377 0.00000 -0.00000 0.00000 0.00000 2.06377 R6 2.06506 0.00000 -0.00000 -0.00000 -0.00000 2.06506 R7 2.06216 -0.00000 -0.00000 0.00000 0.00000 2.06216 A1 1.94921 -0.00001 0.00000 -0.00003 -0.00003 1.94918 A2 1.85233 0.00089 0.00001 0.00001 0.00001 1.85235 A3 1.89111 -0.00084 -0.00001 0.00001 0.00000 1.89111 A4 1.93849 0.00047 0.00000 -0.00000 0.00000 1.93849 A5 1.95536 -0.00047 -0.00000 -0.00000 -0.00001 1.95536 A6 1.87261 0.00001 -0.00000 0.00002 0.00002 1.87263 A7 1.94921 -0.00001 0.00000 -0.00003 -0.00003 1.94919 A8 1.93849 0.00047 0.00000 -0.00000 0.00000 1.93849 A9 1.95536 -0.00047 -0.00000 -0.00000 -0.00001 1.95535 A10 1.85233 0.00089 0.00001 0.00001 0.00001 1.85235 A11 1.89111 -0.00084 -0.00001 0.00001 0.00000 1.89111 A12 1.87261 0.00001 -0.00000 0.00002 0.00002 1.87262 D1 1.64061 -0.00261 0.00000 0.00000 0.00000 1.64061 D2 -2.57846 -0.00119 0.00001 -0.00001 0.00000 -2.57846 D3 -0.48460 -0.00117 0.00001 0.00001 0.00002 -0.48458 D4 -2.57846 -0.00119 0.00001 -0.00001 0.00000 -2.57846 D5 -0.51435 0.00023 0.00002 -0.00001 0.00000 -0.51434 D6 1.57952 0.00025 0.00002 0.00000 0.00002 1.57954 D7 -0.48459 -0.00117 0.00001 0.00001 0.00002 -0.48457 D8 1.57952 0.00025 0.00002 0.00000 0.00002 1.57955 D9 -2.60980 0.00027 0.00002 0.00002 0.00004 -2.60976 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000041 0.001800 YES RMS Displacement 0.000016 0.001200 YES Predicted change in Energy=-7.862438D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0921 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5364 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0928 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0912 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0921 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0928 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0912 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.6815 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.131 -DE/DX = 0.0009 ! ! A3 A(1,2,6) 108.3525 -DE/DX = -0.0008 ! ! A4 A(3,2,5) 111.0671 -DE/DX = 0.0005 ! ! A5 A(3,2,6) 112.034 -DE/DX = -0.0005 ! ! A6 A(5,2,6) 107.2928 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.6817 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.0673 -DE/DX = 0.0005 ! ! A9 A(2,3,8) 112.0338 -DE/DX = -0.0005 ! ! A10 A(4,3,7) 106.1309 -DE/DX = 0.0009 ! ! A11 A(4,3,8) 108.3526 -DE/DX = -0.0008 ! ! A12 A(7,3,8) 107.2926 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 93.9998 -DE/DX = -0.0026 ! ! D2 D(1,2,3,7) -147.735 -DE/DX = -0.0012 ! ! D3 D(1,2,3,8) -27.7653 -DE/DX = -0.0012 ! ! D4 D(5,2,3,4) -147.7351 -DE/DX = -0.0012 ! ! D5 D(5,2,3,7) -29.47 -DE/DX = 0.0002 ! ! D6 D(5,2,3,8) 90.4997 -DE/DX = 0.0003 ! ! D7 D(6,2,3,4) -27.7651 -DE/DX = -0.0012 ! ! D8 D(6,2,3,7) 90.5 -DE/DX = 0.0003 ! ! D9 D(6,2,3,8) -149.5303 -DE/DX = 0.0003 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00077901 RMS(Int)= 0.00126474 Iteration 2 RMS(Cart)= 0.00000128 RMS(Int)= 0.00126474 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126474 Iteration 1 RMS(Cart)= 0.00045790 RMS(Int)= 0.00074310 Iteration 2 RMS(Cart)= 0.00026917 RMS(Int)= 0.00082825 Iteration 3 RMS(Cart)= 0.00015821 RMS(Int)= 0.00094312 Iteration 4 RMS(Cart)= 0.00009299 RMS(Int)= 0.00102576 Iteration 5 RMS(Cart)= 0.00005465 RMS(Int)= 0.00107828 Iteration 6 RMS(Cart)= 0.00003212 RMS(Int)= 0.00111031 Iteration 7 RMS(Cart)= 0.00001888 RMS(Int)= 0.00112949 Iteration 8 RMS(Cart)= 0.00001109 RMS(Int)= 0.00114088 Iteration 9 RMS(Cart)= 0.00000652 RMS(Int)= 0.00114762 Iteration 10 RMS(Cart)= 0.00000383 RMS(Int)= 0.00115159 Iteration 11 RMS(Cart)= 0.00000225 RMS(Int)= 0.00115393 Iteration 12 RMS(Cart)= 0.00000132 RMS(Int)= 0.00115530 Iteration 13 RMS(Cart)= 0.00000078 RMS(Int)= 0.00115611 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.118227 -0.736399 0.293629 2 6 0 0.005922 0.005765 1.085124 3 6 0 1.432567 -0.005764 1.655403 4 1 0 2.068106 0.736400 1.167581 5 1 0 -0.725386 -0.251201 1.855405 6 1 0 -0.270421 0.984316 0.689027 7 1 0 1.431398 0.251201 2.717545 8 1 0 1.905801 -0.984317 1.558939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092102 0.000000 3 C 2.189342 1.536446 0.000000 4 H 2.777225 2.189344 1.092102 0.000000 5 H 1.744478 1.092783 2.181055 3.041718 0.000000 6 H 1.772107 1.091247 2.194153 2.399830 1.758958 7 H 3.041719 2.181058 1.092784 1.744478 2.376427 8 H 2.399825 2.194152 1.091248 1.772109 2.747452 6 7 8 6 H 0.000000 7 H 2.747459 0.000000 8 H 3.060752 1.758956 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.0677430 19.8154612 19.7280960 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1156612751 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.72D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000421 0.000757 -0.001054 Rot= 1.000000 -0.000063 -0.000000 0.000158 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8558431804 A.U. after 6 cycles NFock= 6 Conv=0.30D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000979277 0.002469738 -0.002480844 2 6 -0.001051978 -0.003940679 0.002504754 3 6 -0.000964442 0.003940674 0.002539592 4 1 0.001000552 -0.002469529 -0.002472383 5 1 -0.000078059 0.000144308 0.000076246 6 1 0.000108788 -0.000105566 -0.000116467 7 1 0.000004242 -0.000144590 0.000108969 8 1 0.000001620 0.000105644 -0.000159867 ------------------------------------------------------------------- Cartesian Forces: Max 0.003940679 RMS 0.001736643 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002915102 RMS 0.000860506 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 190 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01240 0.05204 0.05329 0.05437 0.15971 Eigenvalues --- 0.16000 0.16000 0.16000 0.16121 0.16704 Eigenvalues --- 0.28262 0.34625 0.34636 0.34636 0.34636 Eigenvalues --- 0.34648 0.355761000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.64510112D-06 EMin= 1.24006062D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00331362 RMS(Int)= 0.00000877 Iteration 2 RMS(Cart)= 0.00000847 RMS(Int)= 0.00000182 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000182 Iteration 1 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000076 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06377 0.00001 0.00000 -0.00003 -0.00003 2.06374 R2 2.90346 0.00003 0.00000 0.00035 0.00035 2.90381 R3 2.06506 0.00007 0.00000 -0.00004 -0.00004 2.06502 R4 2.06216 -0.00008 0.00000 -0.00002 -0.00002 2.06214 R5 2.06377 0.00001 0.00000 -0.00003 -0.00003 2.06374 R6 2.06506 0.00007 0.00000 -0.00004 -0.00004 2.06503 R7 2.06216 -0.00008 0.00000 -0.00002 -0.00002 2.06214 A1 1.94922 0.00003 0.00000 0.00006 0.00006 1.94928 A2 1.84937 0.00100 0.00000 0.00294 0.00294 1.85230 A3 1.89393 -0.00097 0.00000 -0.00300 -0.00300 1.89093 A4 1.93692 0.00057 0.00000 0.00171 0.00170 1.93862 A5 1.95691 -0.00059 0.00000 -0.00147 -0.00147 1.95544 A6 1.87261 0.00002 0.00000 -0.00009 -0.00009 1.87251 A7 1.94922 0.00003 0.00000 0.00006 0.00006 1.94928 A8 1.93692 0.00057 0.00000 0.00171 0.00170 1.93863 A9 1.95691 -0.00059 0.00000 -0.00147 -0.00147 1.95544 A10 1.84937 0.00100 0.00000 0.00294 0.00294 1.85230 A11 1.89393 -0.00097 0.00000 -0.00300 -0.00300 1.89093 A12 1.87260 0.00002 0.00000 -0.00009 -0.00009 1.87251 D1 1.64933 -0.00292 0.00000 0.00000 0.00000 1.64933 D2 -2.57449 -0.00126 0.00000 0.00485 0.00485 -2.56964 D3 -0.48066 -0.00125 0.00000 0.00491 0.00491 -0.47575 D4 -2.57449 -0.00126 0.00000 0.00485 0.00485 -2.56964 D5 -0.51512 0.00039 0.00000 0.00969 0.00970 -0.50543 D6 1.57870 0.00040 0.00000 0.00976 0.00976 1.58846 D7 -0.48066 -0.00125 0.00000 0.00491 0.00491 -0.47575 D8 1.57871 0.00040 0.00000 0.00976 0.00976 1.58847 D9 -2.61065 0.00042 0.00000 0.00982 0.00982 -2.60083 Item Value Threshold Converged? Maximum Force 0.000131 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.006999 0.001800 NO RMS Displacement 0.003315 0.001200 NO Predicted change in Energy=-3.308898D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.118026 -0.737656 0.294905 2 6 0 0.005429 0.004927 1.086094 3 6 0 1.432257 -0.004925 1.656445 4 1 0 2.067081 0.737657 1.168367 5 1 0 -0.727414 -0.247499 1.856389 6 1 0 -0.268692 0.982283 0.685559 7 1 0 1.432188 0.247499 2.719656 8 1 0 1.906939 -0.982283 1.555236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092085 0.000000 3 C 2.189535 1.536632 0.000000 4 H 2.777440 2.189537 1.092085 0.000000 5 H 1.746379 1.092763 2.182429 3.041892 0.000000 6 H 1.770170 1.091236 2.193268 2.397661 1.758872 7 H 3.041893 2.182432 1.092764 1.746379 2.377842 8 H 2.397657 2.193267 1.091236 1.770171 2.751438 6 7 8 6 H 0.000000 7 H 2.751445 0.000000 8 H 3.057650 1.758871 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.0743191 19.8049058 19.7297530 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1133713465 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.72D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000422 -0.000777 0.001056 Rot= 1.000000 0.000065 -0.000000 -0.000162 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8558464984 A.U. after 6 cycles NFock= 6 Conv=0.43D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000912477 0.002232714 -0.002237944 2 6 -0.000921726 -0.003404047 0.002235060 3 6 -0.000872878 0.003404045 0.002254440 4 1 0.000881497 -0.002232507 -0.002250344 5 1 0.000000726 -0.000000079 0.000000979 6 1 0.000001560 0.000000143 -0.000000428 7 1 -0.000000963 -0.000000211 0.000000132 8 1 -0.000000693 -0.000000058 -0.000001894 ------------------------------------------------------------------- Cartesian Forces: Max 0.003404047 RMS 0.001534543 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002601704 RMS 0.000765709 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 190 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.32D-06 DEPred=-3.31D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.28D-02 DXNew= 5.0454D-01 6.8527D-02 Trust test= 1.00D+00 RLast= 2.28D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01237 0.05220 0.05328 0.05419 0.15971 Eigenvalues --- 0.16000 0.16000 0.16000 0.16120 0.16703 Eigenvalues --- 0.28262 0.34625 0.34636 0.34636 0.34636 Eigenvalues --- 0.34648 0.355761000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.23652402D-02 Quartic linear search produced a step of 0.00188. Iteration 1 RMS(Cart)= 0.00001583 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06374 0.00000 -0.00000 0.00000 0.00000 2.06374 R2 2.90381 -0.00000 0.00000 -0.00000 -0.00000 2.90381 R3 2.06502 0.00000 -0.00000 0.00000 -0.00000 2.06502 R4 2.06214 -0.00000 -0.00000 0.00000 0.00000 2.06214 R5 2.06374 0.00000 -0.00000 0.00000 0.00000 2.06374 R6 2.06503 0.00000 -0.00000 0.00000 -0.00000 2.06503 R7 2.06214 -0.00000 -0.00000 0.00000 0.00000 2.06214 A1 1.94928 -0.00001 0.00000 -0.00003 -0.00003 1.94925 A2 1.85230 0.00089 0.00001 0.00001 0.00001 1.85232 A3 1.89093 -0.00084 -0.00001 0.00001 0.00000 1.89093 A4 1.93862 0.00047 0.00000 -0.00000 0.00000 1.93863 A5 1.95544 -0.00046 -0.00000 -0.00000 -0.00001 1.95544 A6 1.87251 0.00001 -0.00000 0.00002 0.00002 1.87253 A7 1.94928 -0.00001 0.00000 -0.00003 -0.00003 1.94926 A8 1.93863 0.00047 0.00000 -0.00000 0.00000 1.93863 A9 1.95544 -0.00046 -0.00000 -0.00000 -0.00001 1.95543 A10 1.85230 0.00089 0.00001 0.00001 0.00001 1.85232 A11 1.89093 -0.00084 -0.00001 0.00001 0.00000 1.89094 A12 1.87251 0.00001 -0.00000 0.00002 0.00002 1.87253 D1 1.64933 -0.00260 0.00000 0.00000 0.00000 1.64933 D2 -2.56964 -0.00118 0.00001 -0.00001 0.00000 -2.56963 D3 -0.47575 -0.00117 0.00001 0.00001 0.00002 -0.47573 D4 -2.56964 -0.00118 0.00001 -0.00001 0.00000 -2.56964 D5 -0.50543 0.00023 0.00002 -0.00001 0.00001 -0.50542 D6 1.58846 0.00025 0.00002 0.00000 0.00002 1.58849 D7 -0.47575 -0.00117 0.00001 0.00001 0.00002 -0.47573 D8 1.58847 0.00025 0.00002 0.00000 0.00002 1.58849 D9 -2.60083 0.00027 0.00002 0.00002 0.00004 -2.60079 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000041 0.001800 YES RMS Displacement 0.000016 0.001200 YES Predicted change in Energy=-7.826518D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0921 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5366 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0928 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0912 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0921 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0928 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0912 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.6855 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.1292 -DE/DX = 0.0009 ! ! A3 A(1,2,6) 108.3423 -DE/DX = -0.0008 ! ! A4 A(3,2,5) 111.075 -DE/DX = 0.0005 ! ! A5 A(3,2,6) 112.0386 -DE/DX = -0.0005 ! ! A6 A(5,2,6) 107.2871 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.6856 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.0752 -DE/DX = 0.0005 ! ! A9 A(2,3,8) 112.0384 -DE/DX = -0.0005 ! ! A10 A(4,3,7) 106.1291 -DE/DX = 0.0009 ! ! A11 A(4,3,8) 108.3425 -DE/DX = -0.0008 ! ! A12 A(7,3,8) 107.2869 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 94.4998 -DE/DX = -0.0026 ! ! D2 D(1,2,3,7) -147.2294 -DE/DX = -0.0012 ! ! D3 D(1,2,3,8) -27.2584 -DE/DX = -0.0012 ! ! D4 D(5,2,3,4) -147.2295 -DE/DX = -0.0012 ! ! D5 D(5,2,3,7) -28.9587 -DE/DX = 0.0002 ! ! D6 D(5,2,3,8) 91.0123 -DE/DX = 0.0002 ! ! D7 D(6,2,3,4) -27.2582 -DE/DX = -0.0012 ! ! D8 D(6,2,3,7) 91.0126 -DE/DX = 0.0002 ! ! D9 D(6,2,3,8) -149.0164 -DE/DX = 0.0003 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00077978 RMS(Int)= 0.00126472 Iteration 2 RMS(Cart)= 0.00000127 RMS(Int)= 0.00126472 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126472 Iteration 1 RMS(Cart)= 0.00045833 RMS(Int)= 0.00074305 Iteration 2 RMS(Cart)= 0.00026941 RMS(Int)= 0.00082820 Iteration 3 RMS(Cart)= 0.00015835 RMS(Int)= 0.00094306 Iteration 4 RMS(Cart)= 0.00009306 RMS(Int)= 0.00102569 Iteration 5 RMS(Cart)= 0.00005469 RMS(Int)= 0.00107820 Iteration 6 RMS(Cart)= 0.00003214 RMS(Int)= 0.00111022 Iteration 7 RMS(Cart)= 0.00001889 RMS(Int)= 0.00112940 Iteration 8 RMS(Cart)= 0.00001110 RMS(Int)= 0.00114078 Iteration 9 RMS(Cart)= 0.00000652 RMS(Int)= 0.00114752 Iteration 10 RMS(Cart)= 0.00000383 RMS(Int)= 0.00115149 Iteration 11 RMS(Cart)= 0.00000225 RMS(Int)= 0.00115382 Iteration 12 RMS(Cart)= 0.00000132 RMS(Int)= 0.00115520 Iteration 13 RMS(Cart)= 0.00000078 RMS(Int)= 0.00115601 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.119590 -0.739404 0.296622 2 6 0 0.005837 0.005741 1.085088 3 6 0 1.432654 -0.005739 1.655436 4 1 0 2.067031 0.739405 1.170689 5 1 0 -0.725957 -0.246815 1.856337 6 1 0 -0.268998 0.983037 0.684898 7 1 0 1.431169 0.246815 2.718614 8 1 0 1.907616 -0.983038 1.554967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092086 0.000000 3 C 2.189544 1.536632 0.000000 4 H 2.780680 2.189546 1.092086 0.000000 5 H 1.744430 1.092763 2.181303 3.040316 0.000000 6 H 1.771972 1.091236 2.194366 2.398412 1.758869 7 H 3.040317 2.181306 1.092764 1.744430 2.374950 8 H 2.398407 2.194364 1.091236 1.771974 2.751101 6 7 8 6 H 0.000000 7 H 2.751107 0.000000 8 H 3.059431 1.758867 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.0761707 19.8108677 19.7238754 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1135169744 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.72D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000423 0.000754 -0.001058 Rot= 1.000000 -0.000063 0.000000 0.000157 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8557882360 A.U. after 6 cycles NFock= 6 Conv=0.30D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000980087 0.002450184 -0.002482899 2 6 -0.001052652 -0.003910035 0.002507495 3 6 -0.000965844 0.003910030 0.002542047 4 1 0.001001379 -0.002449967 -0.002474412 5 1 -0.000077733 0.000144922 0.000075580 6 1 0.000108526 -0.000106232 -0.000116422 7 1 0.000004457 -0.000145219 0.000108270 8 1 0.000001781 0.000106316 -0.000159659 ------------------------------------------------------------------- Cartesian Forces: Max 0.003910035 RMS 0.001729195 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002905928 RMS 0.000857788 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 191 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01236 0.05203 0.05328 0.05435 0.15971 Eigenvalues --- 0.16000 0.16000 0.16000 0.16121 0.16703 Eigenvalues --- 0.28262 0.34625 0.34636 0.34636 0.34636 Eigenvalues --- 0.34648 0.355761000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.68106730D-06 EMin= 1.23627346D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00332909 RMS(Int)= 0.00000885 Iteration 2 RMS(Cart)= 0.00000855 RMS(Int)= 0.00000184 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000184 Iteration 1 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000076 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06374 0.00001 0.00000 -0.00003 -0.00003 2.06371 R2 2.90381 0.00003 0.00000 0.00035 0.00035 2.90416 R3 2.06502 0.00007 0.00000 -0.00004 -0.00004 2.06499 R4 2.06214 -0.00008 0.00000 -0.00002 -0.00002 2.06212 R5 2.06374 0.00001 0.00000 -0.00003 -0.00003 2.06371 R6 2.06503 0.00007 0.00000 -0.00004 -0.00004 2.06499 R7 2.06214 -0.00008 0.00000 -0.00002 -0.00002 2.06212 A1 1.94929 0.00003 0.00000 0.00006 0.00006 1.94935 A2 1.84934 0.00100 0.00000 0.00296 0.00295 1.85229 A3 1.89375 -0.00097 0.00000 -0.00301 -0.00301 1.89074 A4 1.93706 0.00057 0.00000 0.00171 0.00171 1.93877 A5 1.95699 -0.00059 0.00000 -0.00147 -0.00147 1.95552 A6 1.87251 0.00002 0.00000 -0.00009 -0.00009 1.87241 A7 1.94929 0.00003 0.00000 0.00006 0.00006 1.94935 A8 1.93706 0.00057 0.00000 0.00171 0.00171 1.93877 A9 1.95699 -0.00059 0.00000 -0.00147 -0.00147 1.95551 A10 1.84934 0.00100 0.00000 0.00296 0.00295 1.85229 A11 1.89376 -0.00097 0.00000 -0.00301 -0.00301 1.89074 A12 1.87250 0.00002 0.00000 -0.00009 -0.00009 1.87241 D1 1.65806 -0.00291 0.00000 0.00000 0.00000 1.65806 D2 -2.56566 -0.00126 0.00000 0.00487 0.00487 -2.56079 D3 -0.47181 -0.00125 0.00000 0.00493 0.00493 -0.46688 D4 -2.56566 -0.00126 0.00000 0.00487 0.00487 -2.56079 D5 -0.50620 0.00039 0.00000 0.00974 0.00974 -0.49646 D6 1.58765 0.00040 0.00000 0.00980 0.00980 1.59745 D7 -0.47181 -0.00125 0.00000 0.00493 0.00493 -0.46688 D8 1.58766 0.00040 0.00000 0.00980 0.00980 1.59746 D9 -2.60168 0.00042 0.00000 0.00987 0.00986 -2.59181 Item Value Threshold Converged? Maximum Force 0.000131 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.007043 0.001800 NO RMS Displacement 0.003330 0.001200 NO Predicted change in Energy=-3.326951D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.119389 -0.740660 0.297908 2 6 0 0.005339 0.004903 1.086067 3 6 0 1.432340 -0.004901 1.656488 4 1 0 2.065998 0.740661 1.171482 5 1 0 -0.727992 -0.243088 1.857308 6 1 0 -0.267259 0.980980 0.681425 7 1 0 1.431973 0.243088 2.720720 8 1 0 1.908750 -0.980980 1.551253 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092069 0.000000 3 C 2.189736 1.536817 0.000000 4 H 2.780892 2.189738 1.092069 0.000000 5 H 1.746340 1.092743 2.182681 3.040477 0.000000 6 H 1.770026 1.091224 2.193478 2.396247 1.758783 7 H 3.040478 2.182684 1.092744 1.746340 2.376404 8 H 2.396242 2.193476 1.091224 1.770028 2.755098 6 7 8 6 H 0.000000 7 H 2.755104 0.000000 8 H 3.056289 1.758781 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.0827384 19.8002928 19.7255567 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1112278520 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.72D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000426 -0.000776 0.001066 Rot= 1.000000 0.000065 -0.000000 -0.000162 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8557915720 A.U. after 6 cycles NFock= 6 Conv=0.43D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000912115 0.002212809 -0.002237588 2 6 -0.000921226 -0.003373737 0.002234735 3 6 -0.000873018 0.003373736 0.002253863 4 1 0.000881512 -0.002212594 -0.002249817 5 1 0.000000723 -0.000000079 0.000000986 6 1 0.000001571 0.000000153 -0.000000424 7 1 -0.000000975 -0.000000224 0.000000147 8 1 -0.000000702 -0.000000063 -0.000001903 ------------------------------------------------------------------- Cartesian Forces: Max 0.003373737 RMS 0.001526414 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002590811 RMS 0.000762481 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 191 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.34D-06 DEPred=-3.33D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.29D-02 DXNew= 5.0454D-01 6.8830D-02 Trust test= 1.00D+00 RLast= 2.29D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01233 0.05220 0.05327 0.05418 0.15971 Eigenvalues --- 0.16000 0.16000 0.16000 0.16120 0.16702 Eigenvalues --- 0.28262 0.34625 0.34636 0.34636 0.34636 Eigenvalues --- 0.34648 0.355761000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.23274723D-02 Quartic linear search produced a step of 0.00191. Iteration 1 RMS(Cart)= 0.00001587 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06371 0.00000 -0.00000 0.00000 0.00000 2.06371 R2 2.90416 -0.00000 0.00000 -0.00000 -0.00000 2.90416 R3 2.06499 0.00000 -0.00000 0.00000 -0.00000 2.06499 R4 2.06212 -0.00000 -0.00000 0.00000 0.00000 2.06212 R5 2.06371 0.00000 -0.00000 0.00000 0.00000 2.06371 R6 2.06499 0.00000 -0.00000 0.00000 -0.00000 2.06499 R7 2.06212 -0.00000 -0.00000 0.00000 0.00000 2.06212 A1 1.94935 -0.00001 0.00000 -0.00003 -0.00003 1.94932 A2 1.85229 0.00089 0.00001 0.00001 0.00001 1.85230 A3 1.89074 -0.00084 -0.00001 0.00001 0.00000 1.89074 A4 1.93877 0.00047 0.00000 -0.00000 0.00000 1.93877 A5 1.95552 -0.00046 -0.00000 -0.00000 -0.00001 1.95551 A6 1.87241 0.00001 -0.00000 0.00002 0.00002 1.87243 A7 1.94935 -0.00001 0.00000 -0.00003 -0.00003 1.94932 A8 1.93877 0.00047 0.00000 -0.00000 0.00000 1.93877 A9 1.95551 -0.00046 -0.00000 -0.00000 -0.00001 1.95551 A10 1.85229 0.00089 0.00001 0.00001 0.00001 1.85230 A11 1.89074 -0.00084 -0.00001 0.00001 0.00000 1.89075 A12 1.87241 0.00001 -0.00000 0.00002 0.00002 1.87243 D1 1.65806 -0.00259 0.00000 0.00000 0.00000 1.65806 D2 -2.56079 -0.00118 0.00001 -0.00001 0.00000 -2.56079 D3 -0.46688 -0.00116 0.00001 0.00001 0.00002 -0.46686 D4 -2.56079 -0.00118 0.00001 -0.00001 0.00000 -2.56079 D5 -0.49646 0.00023 0.00002 -0.00001 0.00001 -0.49645 D6 1.59745 0.00025 0.00002 0.00000 0.00002 1.59748 D7 -0.46688 -0.00116 0.00001 0.00001 0.00002 -0.46686 D8 1.59746 0.00025 0.00002 0.00000 0.00002 1.59748 D9 -2.59181 0.00026 0.00002 0.00002 0.00004 -2.59177 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000041 0.001800 YES RMS Displacement 0.000016 0.001200 YES Predicted change in Energy=-7.785164D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0921 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5368 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0927 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0912 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0921 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0927 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0912 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.6894 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.1283 -DE/DX = 0.0009 ! ! A3 A(1,2,6) 108.3315 -DE/DX = -0.0008 ! ! A4 A(3,2,5) 111.0832 -DE/DX = 0.0005 ! ! A5 A(3,2,6) 112.0429 -DE/DX = -0.0005 ! ! A6 A(5,2,6) 107.2814 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.6895 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.0834 -DE/DX = 0.0005 ! ! A9 A(2,3,8) 112.0427 -DE/DX = -0.0005 ! ! A10 A(4,3,7) 106.1283 -DE/DX = 0.0009 ! ! A11 A(4,3,8) 108.3316 -DE/DX = -0.0008 ! ! A12 A(7,3,8) 107.2812 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 94.9998 -DE/DX = -0.0026 ! ! D2 D(1,2,3,7) -146.7226 -DE/DX = -0.0012 ! ! D3 D(1,2,3,8) -26.7502 -DE/DX = -0.0012 ! ! D4 D(5,2,3,4) -146.7227 -DE/DX = -0.0012 ! ! D5 D(5,2,3,7) -28.4451 -DE/DX = 0.0002 ! ! D6 D(5,2,3,8) 91.5273 -DE/DX = 0.0002 ! ! D7 D(6,2,3,4) -26.75 -DE/DX = -0.0012 ! ! D8 D(6,2,3,7) 91.5276 -DE/DX = 0.0002 ! ! D9 D(6,2,3,8) -148.5 -DE/DX = 0.0003 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00078054 RMS(Int)= 0.00126469 Iteration 2 RMS(Cart)= 0.00000127 RMS(Int)= 0.00126469 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126469 Iteration 1 RMS(Cart)= 0.00045876 RMS(Int)= 0.00074301 Iteration 2 RMS(Cart)= 0.00026966 RMS(Int)= 0.00082815 Iteration 3 RMS(Cart)= 0.00015848 RMS(Int)= 0.00094300 Iteration 4 RMS(Cart)= 0.00009314 RMS(Int)= 0.00102562 Iteration 5 RMS(Cart)= 0.00005473 RMS(Int)= 0.00107812 Iteration 6 RMS(Cart)= 0.00003216 RMS(Int)= 0.00111013 Iteration 7 RMS(Cart)= 0.00001890 RMS(Int)= 0.00112930 Iteration 8 RMS(Cart)= 0.00001111 RMS(Int)= 0.00114069 Iteration 9 RMS(Cart)= 0.00000653 RMS(Int)= 0.00114742 Iteration 10 RMS(Cart)= 0.00000384 RMS(Int)= 0.00115139 Iteration 11 RMS(Cart)= 0.00000225 RMS(Int)= 0.00115372 Iteration 12 RMS(Cart)= 0.00000132 RMS(Int)= 0.00115510 Iteration 13 RMS(Cart)= 0.00000078 RMS(Int)= 0.00115590 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.120956 -0.742399 0.299633 2 6 0 0.005749 0.005713 1.085057 3 6 0 1.432739 -0.005711 1.655474 4 1 0 2.065944 0.742400 1.173812 5 1 0 -0.726529 -0.242408 1.857257 6 1 0 -0.267569 0.981731 0.680760 7 1 0 1.430949 0.242407 2.719675 8 1 0 1.909434 -0.981731 1.550985 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092070 0.000000 3 C 2.189744 1.536817 0.000000 4 H 2.784124 2.189746 1.092070 0.000000 5 H 1.744392 1.092743 2.181555 3.038890 0.000000 6 H 1.771829 1.091224 2.194575 2.397012 1.758779 7 H 3.038891 2.181558 1.092744 1.744392 2.373505 8 H 2.397007 2.194573 1.091225 1.771831 2.754761 6 7 8 6 H 0.000000 7 H 2.754767 0.000000 8 H 3.058075 1.758778 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.0845763 19.8062489 19.7196894 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1113740652 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.72D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000425 0.000750 -0.001062 Rot= 1.000000 -0.000063 0.000000 0.000157 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8557335450 A.U. after 6 cycles NFock= 6 Conv=0.30D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000980195 0.002429074 -0.002483234 2 6 -0.001052596 -0.003876990 0.002508531 3 6 -0.000966599 0.003876985 0.002542764 4 1 0.001001527 -0.002428850 -0.002474711 5 1 -0.000077403 0.000145533 0.000074909 6 1 0.000108264 -0.000106902 -0.000116374 7 1 0.000004671 -0.000145842 0.000107563 8 1 0.000001941 0.000106992 -0.000159448 ------------------------------------------------------------------- Cartesian Forces: Max 0.003876990 RMS 0.001720660 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002894893 RMS 0.000854524 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 192 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01233 0.05202 0.05327 0.05434 0.15971 Eigenvalues --- 0.16000 0.16000 0.16000 0.16120 0.16702 Eigenvalues --- 0.28262 0.34625 0.34636 0.34636 0.34636 Eigenvalues --- 0.34648 0.355761000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.71713497D-06 EMin= 1.23250198D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00334459 RMS(Int)= 0.00000893 Iteration 2 RMS(Cart)= 0.00000863 RMS(Int)= 0.00000185 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000185 Iteration 1 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000076 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06371 0.00001 0.00000 -0.00003 -0.00003 2.06368 R2 2.90416 0.00003 0.00000 0.00035 0.00035 2.90451 R3 2.06499 0.00007 0.00000 -0.00004 -0.00004 2.06495 R4 2.06212 -0.00008 0.00000 -0.00002 -0.00002 2.06210 R5 2.06371 0.00001 0.00000 -0.00003 -0.00003 2.06368 R6 2.06499 0.00007 0.00000 -0.00004 -0.00004 2.06495 R7 2.06212 -0.00008 0.00000 -0.00002 -0.00002 2.06210 A1 1.94936 0.00003 0.00000 0.00006 0.00005 1.94941 A2 1.84932 0.00099 0.00000 0.00297 0.00297 1.85229 A3 1.89356 -0.00096 0.00000 -0.00302 -0.00302 1.89054 A4 1.93720 0.00057 0.00000 0.00172 0.00172 1.93892 A5 1.95707 -0.00059 0.00000 -0.00148 -0.00148 1.95559 A6 1.87241 0.00001 0.00000 -0.00009 -0.00009 1.87232 A7 1.94936 0.00003 0.00000 0.00006 0.00005 1.94942 A8 1.93720 0.00057 0.00000 0.00172 0.00172 1.93892 A9 1.95706 -0.00059 0.00000 -0.00148 -0.00148 1.95558 A10 1.84932 0.00099 0.00000 0.00297 0.00297 1.85229 A11 1.89357 -0.00096 0.00000 -0.00302 -0.00302 1.89054 A12 1.87241 0.00001 0.00000 -0.00009 -0.00009 1.87231 D1 1.66678 -0.00289 0.00000 0.00000 0.00000 1.66679 D2 -2.55682 -0.00125 0.00000 0.00489 0.00489 -2.55192 D3 -0.46294 -0.00124 0.00000 0.00496 0.00496 -0.45799 D4 -2.55682 -0.00125 0.00000 0.00489 0.00489 -2.55193 D5 -0.49723 0.00039 0.00000 0.00978 0.00978 -0.48745 D6 1.59664 0.00040 0.00000 0.00985 0.00985 1.60649 D7 -0.46294 -0.00124 0.00000 0.00496 0.00496 -0.45798 D8 1.59664 0.00040 0.00000 0.00985 0.00985 1.60649 D9 -2.59267 0.00041 0.00000 0.00991 0.00991 -2.58276 Item Value Threshold Converged? Maximum Force 0.000131 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.007091 0.001800 NO RMS Displacement 0.003345 0.001200 NO Predicted change in Energy=-3.345064D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.120754 -0.743655 0.300929 2 6 0 0.005248 0.004876 1.086045 3 6 0 1.432421 -0.004874 1.656535 4 1 0 2.064905 0.743656 1.174612 5 1 0 -0.728571 -0.238655 1.858214 6 1 0 -0.265820 0.979648 0.677282 7 1 0 1.431768 0.238655 2.721775 8 1 0 1.910564 -0.979649 1.547259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092054 0.000000 3 C 2.189935 1.537002 0.000000 4 H 2.784334 2.189937 1.092054 0.000000 5 H 1.746310 1.092722 2.182937 3.039038 0.000000 6 H 1.769875 1.091214 2.193683 2.394851 1.758693 7 H 3.039038 2.182939 1.092723 1.746310 2.375000 8 H 2.394846 2.193681 1.091214 1.769877 2.758767 6 7 8 6 H 0.000000 7 H 2.758773 0.000000 8 H 3.054891 1.758692 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.0911308 19.7956582 19.7213977 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1090874173 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.72D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000430 -0.000776 0.001075 Rot= 1.000000 0.000065 -0.000000 -0.000162 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8557368993 A.U. after 6 cycles NFock= 6 Conv=0.43D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000911039 0.002191366 -0.002235498 2 6 -0.000920002 -0.003341079 0.002232680 3 6 -0.000872491 0.003341077 0.002251535 4 1 0.000880850 -0.002191144 -0.002247543 5 1 0.000000719 -0.000000077 0.000000994 6 1 0.000001583 0.000000162 -0.000000421 7 1 -0.000000987 -0.000000237 0.000000162 8 1 -0.000000711 -0.000000068 -0.000001909 ------------------------------------------------------------------- Cartesian Forces: Max 0.003341079 RMS 0.001517200 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002578053 RMS 0.000758705 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 192 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.35D-06 DEPred=-3.35D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.30D-02 DXNew= 5.0454D-01 6.9134D-02 Trust test= 1.00D+00 RLast= 2.30D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01229 0.05219 0.05325 0.05416 0.15971 Eigenvalues --- 0.16000 0.16000 0.16000 0.16119 0.16700 Eigenvalues --- 0.28263 0.34625 0.34636 0.34636 0.34636 Eigenvalues --- 0.34648 0.355761000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.22898846D-02 Quartic linear search produced a step of 0.00193. Iteration 1 RMS(Cart)= 0.00001590 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06368 0.00000 -0.00000 0.00000 0.00000 2.06368 R2 2.90451 -0.00000 0.00000 -0.00000 -0.00000 2.90451 R3 2.06495 0.00000 -0.00000 0.00000 -0.00000 2.06495 R4 2.06210 -0.00000 -0.00000 0.00000 0.00000 2.06210 R5 2.06368 0.00000 -0.00000 0.00000 0.00000 2.06368 R6 2.06495 0.00000 -0.00000 0.00000 -0.00000 2.06495 R7 2.06210 -0.00000 -0.00000 0.00000 0.00000 2.06210 A1 1.94941 -0.00001 0.00000 -0.00003 -0.00003 1.94939 A2 1.85229 0.00088 0.00001 0.00001 0.00001 1.85230 A3 1.89054 -0.00083 -0.00001 0.00001 0.00000 1.89054 A4 1.93892 0.00046 0.00000 -0.00000 0.00000 1.93892 A5 1.95559 -0.00046 -0.00000 -0.00000 -0.00001 1.95558 A6 1.87232 0.00001 -0.00000 0.00002 0.00002 1.87233 A7 1.94942 -0.00001 0.00000 -0.00003 -0.00003 1.94939 A8 1.93892 0.00046 0.00000 -0.00000 0.00000 1.93892 A9 1.95558 -0.00046 -0.00000 -0.00000 -0.00001 1.95558 A10 1.85229 0.00088 0.00001 0.00001 0.00001 1.85230 A11 1.89054 -0.00083 -0.00001 0.00001 0.00000 1.89054 A12 1.87231 0.00001 -0.00000 0.00002 0.00002 1.87233 D1 1.66679 -0.00258 0.00000 0.00000 0.00000 1.66679 D2 -2.55192 -0.00117 0.00001 -0.00001 0.00000 -2.55192 D3 -0.45799 -0.00116 0.00001 0.00001 0.00002 -0.45797 D4 -2.55193 -0.00117 0.00001 -0.00001 0.00000 -2.55192 D5 -0.48745 0.00023 0.00002 -0.00001 0.00001 -0.48745 D6 1.60649 0.00025 0.00002 0.00000 0.00002 1.60651 D7 -0.45798 -0.00116 0.00001 0.00001 0.00002 -0.45796 D8 1.60649 0.00025 0.00002 0.00000 0.00002 1.60651 D9 -2.58276 0.00026 0.00002 0.00002 0.00004 -2.58272 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000041 0.001800 YES RMS Displacement 0.000016 0.001200 YES Predicted change in Energy=-7.738385D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0921 -DE/DX = 0.0 ! ! R2 R(2,3) 1.537 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0927 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0912 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0921 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0927 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0912 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.6932 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.1283 -DE/DX = 0.0009 ! ! A3 A(1,2,6) 108.3198 -DE/DX = -0.0008 ! ! A4 A(3,2,5) 111.0919 -DE/DX = 0.0005 ! ! A5 A(3,2,6) 112.0469 -DE/DX = -0.0005 ! ! A6 A(5,2,6) 107.2758 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.6933 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.092 -DE/DX = 0.0005 ! ! A9 A(2,3,8) 112.0467 -DE/DX = -0.0005 ! ! A10 A(4,3,7) 106.1282 -DE/DX = 0.0009 ! ! A11 A(4,3,8) 108.32 -DE/DX = -0.0008 ! ! A12 A(7,3,8) 107.2756 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 95.4998 -DE/DX = -0.0026 ! ! D2 D(1,2,3,7) -146.2145 -DE/DX = -0.0012 ! ! D3 D(1,2,3,8) -26.2407 -DE/DX = -0.0012 ! ! D4 D(5,2,3,4) -146.2146 -DE/DX = -0.0012 ! ! D5 D(5,2,3,7) -27.929 -DE/DX = 0.0002 ! ! D6 D(5,2,3,8) 92.0448 -DE/DX = 0.0002 ! ! D7 D(6,2,3,4) -26.2405 -DE/DX = -0.0012 ! ! D8 D(6,2,3,7) 92.0451 -DE/DX = 0.0002 ! ! D9 D(6,2,3,8) -147.9811 -DE/DX = 0.0003 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00078130 RMS(Int)= 0.00126467 Iteration 2 RMS(Cart)= 0.00000127 RMS(Int)= 0.00126466 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126466 Iteration 1 RMS(Cart)= 0.00045919 RMS(Int)= 0.00074297 Iteration 2 RMS(Cart)= 0.00026990 RMS(Int)= 0.00082810 Iteration 3 RMS(Cart)= 0.00015862 RMS(Int)= 0.00094294 Iteration 4 RMS(Cart)= 0.00009321 RMS(Int)= 0.00102555 Iteration 5 RMS(Cart)= 0.00005478 RMS(Int)= 0.00107804 Iteration 6 RMS(Cart)= 0.00003219 RMS(Int)= 0.00111004 Iteration 7 RMS(Cart)= 0.00001891 RMS(Int)= 0.00112921 Iteration 8 RMS(Cart)= 0.00001111 RMS(Int)= 0.00114059 Iteration 9 RMS(Cart)= 0.00000653 RMS(Int)= 0.00114732 Iteration 10 RMS(Cart)= 0.00000384 RMS(Int)= 0.00115129 Iteration 11 RMS(Cart)= 0.00000226 RMS(Int)= 0.00115362 Iteration 12 RMS(Cart)= 0.00000133 RMS(Int)= 0.00115500 Iteration 13 RMS(Cart)= 0.00000078 RMS(Int)= 0.00115580 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.122323 -0.745386 0.302663 2 6 0 0.005660 0.005682 1.085031 3 6 0 1.432822 -0.005681 1.655517 4 1 0 2.064846 0.745386 1.176949 5 1 0 -0.727102 -0.237978 1.858163 6 1 0 -0.266136 0.980396 0.676612 7 1 0 1.430739 0.237978 2.720726 8 1 0 1.911255 -0.980397 1.546991 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092054 0.000000 3 C 2.189944 1.537002 0.000000 4 H 2.787560 2.189946 1.092054 0.000000 5 H 1.744363 1.092722 2.181811 3.037439 0.000000 6 H 1.771678 1.091214 2.194780 2.395630 1.758690 7 H 3.037439 2.181814 1.092724 1.744363 2.372094 8 H 2.395626 2.194778 1.091214 1.771680 2.758431 6 7 8 6 H 0.000000 7 H 2.758437 0.000000 8 H 3.056681 1.758689 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.0929538 19.8016081 19.7155412 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1092341218 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.72D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000426 0.000746 -0.001066 Rot= 1.000000 -0.000062 0.000000 0.000156 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8556791471 A.U. after 6 cycles NFock= 6 Conv=0.30D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000979594 0.002406427 -0.002481824 2 6 -0.001051802 -0.003841571 0.002507839 3 6 -0.000966698 0.003841568 0.002541720 4 1 0.001000988 -0.002406199 -0.002473259 5 1 -0.000077067 0.000146142 0.000074232 6 1 0.000108002 -0.000107577 -0.000116325 7 1 0.000004884 -0.000146461 0.000106848 8 1 0.000002098 0.000107671 -0.000159231 ------------------------------------------------------------------- Cartesian Forces: Max 0.003841571 RMS 0.001711041 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002881991 RMS 0.000850713 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 193 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01229 0.05202 0.05325 0.05432 0.15971 Eigenvalues --- 0.16000 0.16000 0.16000 0.16119 0.16700 Eigenvalues --- 0.28263 0.34625 0.34636 0.34636 0.34636 Eigenvalues --- 0.34648 0.355761000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.75327609D-06 EMin= 1.22874861D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00336011 RMS(Int)= 0.00000902 Iteration 2 RMS(Cart)= 0.00000870 RMS(Int)= 0.00000187 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000187 Iteration 1 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000076 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06368 0.00001 0.00000 -0.00003 -0.00003 2.06365 R2 2.90451 0.00003 0.00000 0.00035 0.00035 2.90486 R3 2.06495 0.00007 0.00000 -0.00004 -0.00004 2.06491 R4 2.06210 -0.00008 0.00000 -0.00002 -0.00002 2.06208 R5 2.06368 0.00001 0.00000 -0.00003 -0.00003 2.06365 R6 2.06495 0.00007 0.00000 -0.00004 -0.00004 2.06491 R7 2.06210 -0.00008 0.00000 -0.00002 -0.00002 2.06208 A1 1.94942 0.00003 0.00000 0.00006 0.00005 1.94948 A2 1.84932 0.00099 0.00000 0.00298 0.00298 1.85230 A3 1.89336 -0.00096 0.00000 -0.00304 -0.00304 1.89032 A4 1.93735 0.00057 0.00000 0.00173 0.00172 1.93907 A5 1.95714 -0.00059 0.00000 -0.00148 -0.00149 1.95565 A6 1.87231 0.00001 0.00000 -0.00009 -0.00009 1.87222 A7 1.94943 0.00003 0.00000 0.00006 0.00005 1.94948 A8 1.93735 0.00057 0.00000 0.00173 0.00172 1.93908 A9 1.95713 -0.00059 0.00000 -0.00148 -0.00149 1.95565 A10 1.84932 0.00099 0.00000 0.00298 0.00298 1.85230 A11 1.89336 -0.00096 0.00000 -0.00304 -0.00304 1.89032 A12 1.87231 0.00001 0.00000 -0.00009 -0.00009 1.87221 D1 1.67551 -0.00288 0.00000 0.00000 0.00000 1.67551 D2 -2.54795 -0.00125 0.00000 0.00491 0.00491 -2.54304 D3 -0.45405 -0.00123 0.00000 0.00498 0.00498 -0.44907 D4 -2.54795 -0.00125 0.00000 0.00491 0.00491 -2.54304 D5 -0.48823 0.00039 0.00000 0.00982 0.00983 -0.47840 D6 1.60567 0.00040 0.00000 0.00989 0.00989 1.61556 D7 -0.45405 -0.00123 0.00000 0.00498 0.00498 -0.44907 D8 1.60568 0.00040 0.00000 0.00989 0.00989 1.61557 D9 -2.58361 0.00041 0.00000 0.00995 0.00995 -2.57366 Item Value Threshold Converged? Maximum Force 0.000131 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.007138 0.001800 NO RMS Displacement 0.003361 0.001200 NO Predicted change in Energy=-3.363224D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.122121 -0.746640 0.303969 2 6 0 0.005155 0.004846 1.086028 3 6 0 1.432500 -0.004844 1.656587 4 1 0 2.063800 0.746641 1.177757 5 1 0 -0.729149 -0.234201 1.859106 6 1 0 -0.264376 0.978289 0.673129 7 1 0 1.431572 0.234201 2.722820 8 1 0 1.912381 -0.978290 1.543255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092038 0.000000 3 C 2.190133 1.537187 0.000000 4 H 2.787767 2.190135 1.092038 0.000000 5 H 1.746290 1.092701 2.183197 3.037573 0.000000 6 H 1.769717 1.091204 2.193885 2.393473 1.758604 7 H 3.037574 2.183199 1.092702 1.746290 2.373630 8 H 2.393468 2.193883 1.091204 1.769718 2.762447 6 7 8 6 H 0.000000 7 H 2.762452 0.000000 8 H 3.053456 1.758603 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.0994900 19.7910054 19.7172793 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1069516454 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.72D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000434 -0.000775 0.001085 Rot= 1.000000 0.000065 0.000000 -0.000162 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8556825195 A.U. after 6 cycles NFock= 6 Conv=0.43D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000909241 0.002168403 -0.002231652 2 6 -0.000918045 -0.003306101 0.002228874 3 6 -0.000871287 0.003306100 0.002247432 4 1 0.000879501 -0.002168177 -0.002243501 5 1 0.000000714 -0.000000073 0.000001000 6 1 0.000001594 0.000000171 -0.000000419 7 1 -0.000000998 -0.000000248 0.000000177 8 1 -0.000000720 -0.000000075 -0.000001911 ------------------------------------------------------------------- Cartesian Forces: Max 0.003306101 RMS 0.001506903 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002563424 RMS 0.000754379 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 193 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.37D-06 DEPred=-3.36D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.31D-02 DXNew= 5.0454D-01 6.9438D-02 Trust test= 1.00D+00 RLast= 2.31D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01225 0.05219 0.05324 0.05415 0.15971 Eigenvalues --- 0.16000 0.16000 0.16000 0.16118 0.16699 Eigenvalues --- 0.28263 0.34625 0.34636 0.34636 0.34636 Eigenvalues --- 0.34648 0.355761000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.22525004D-02 Quartic linear search produced a step of 0.00196. Iteration 1 RMS(Cart)= 0.00001593 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06365 0.00000 -0.00000 0.00000 0.00000 2.06365 R2 2.90486 -0.00000 0.00000 -0.00000 -0.00000 2.90486 R3 2.06491 0.00000 -0.00000 0.00000 0.00000 2.06491 R4 2.06208 -0.00000 -0.00000 0.00000 0.00000 2.06208 R5 2.06365 0.00000 -0.00000 0.00000 0.00000 2.06365 R6 2.06491 0.00000 -0.00000 0.00000 0.00000 2.06491 R7 2.06208 -0.00000 -0.00000 0.00000 0.00000 2.06208 A1 1.94948 -0.00001 0.00000 -0.00003 -0.00003 1.94945 A2 1.85230 0.00088 0.00001 0.00001 0.00001 1.85232 A3 1.89032 -0.00083 -0.00001 0.00001 0.00000 1.89032 A4 1.93907 0.00046 0.00000 -0.00000 0.00000 1.93908 A5 1.95565 -0.00046 -0.00000 -0.00000 -0.00001 1.95564 A6 1.87222 0.00001 -0.00000 0.00002 0.00002 1.87223 A7 1.94948 -0.00001 0.00000 -0.00003 -0.00003 1.94945 A8 1.93908 0.00046 0.00000 -0.00000 0.00000 1.93908 A9 1.95565 -0.00046 -0.00000 -0.00000 -0.00001 1.95564 A10 1.85230 0.00088 0.00001 0.00001 0.00001 1.85231 A11 1.89032 -0.00083 -0.00001 0.00001 0.00000 1.89033 A12 1.87221 0.00001 -0.00000 0.00002 0.00002 1.87223 D1 1.67551 -0.00256 0.00000 0.00000 0.00000 1.67551 D2 -2.54304 -0.00117 0.00001 -0.00001 0.00000 -2.54303 D3 -0.44907 -0.00115 0.00001 0.00001 0.00002 -0.44905 D4 -2.54304 -0.00117 0.00001 -0.00001 0.00000 -2.54303 D5 -0.47840 0.00023 0.00002 -0.00001 0.00001 -0.47839 D6 1.61556 0.00025 0.00002 0.00000 0.00002 1.61558 D7 -0.44907 -0.00115 0.00001 0.00001 0.00002 -0.44905 D8 1.61557 0.00025 0.00002 0.00000 0.00002 1.61559 D9 -2.57366 0.00026 0.00002 0.00002 0.00004 -2.57362 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000041 0.001800 YES RMS Displacement 0.000016 0.001200 YES Predicted change in Energy=-7.686191D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.092 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5372 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0927 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0912 -DE/DX = 0.0 ! ! R5 R(3,4) 1.092 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0927 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0912 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.6969 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.129 -DE/DX = 0.0009 ! ! A3 A(1,2,6) 108.3075 -DE/DX = -0.0008 ! ! A4 A(3,2,5) 111.1008 -DE/DX = 0.0005 ! ! A5 A(3,2,6) 112.0505 -DE/DX = -0.0005 ! ! A6 A(5,2,6) 107.2701 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.697 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.1009 -DE/DX = 0.0005 ! ! A9 A(2,3,8) 112.0503 -DE/DX = -0.0005 ! ! A10 A(4,3,7) 106.129 -DE/DX = 0.0009 ! ! A11 A(4,3,8) 108.3076 -DE/DX = -0.0008 ! ! A12 A(7,3,8) 107.2699 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 95.9998 -DE/DX = -0.0026 ! ! D2 D(1,2,3,7) -145.7052 -DE/DX = -0.0012 ! ! D3 D(1,2,3,8) -25.73 -DE/DX = -0.0012 ! ! D4 D(5,2,3,4) -145.7053 -DE/DX = -0.0012 ! ! D5 D(5,2,3,7) -27.4104 -DE/DX = 0.0002 ! ! D6 D(5,2,3,8) 92.5649 -DE/DX = 0.0002 ! ! D7 D(6,2,3,4) -25.7298 -DE/DX = -0.0012 ! ! D8 D(6,2,3,7) 92.5651 -DE/DX = 0.0002 ! ! D9 D(6,2,3,8) -147.4596 -DE/DX = 0.0003 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00078206 RMS(Int)= 0.00126464 Iteration 2 RMS(Cart)= 0.00000126 RMS(Int)= 0.00126464 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126464 Iteration 1 RMS(Cart)= 0.00045962 RMS(Int)= 0.00074292 Iteration 2 RMS(Cart)= 0.00027014 RMS(Int)= 0.00082806 Iteration 3 RMS(Cart)= 0.00015875 RMS(Int)= 0.00094289 Iteration 4 RMS(Cart)= 0.00009329 RMS(Int)= 0.00102548 Iteration 5 RMS(Cart)= 0.00005482 RMS(Int)= 0.00107796 Iteration 6 RMS(Cart)= 0.00003221 RMS(Int)= 0.00110996 Iteration 7 RMS(Cart)= 0.00001893 RMS(Int)= 0.00112912 Iteration 8 RMS(Cart)= 0.00001112 RMS(Int)= 0.00114050 Iteration 9 RMS(Cart)= 0.00000653 RMS(Int)= 0.00114723 Iteration 10 RMS(Cart)= 0.00000384 RMS(Int)= 0.00115119 Iteration 11 RMS(Cart)= 0.00000226 RMS(Int)= 0.00115353 Iteration 12 RMS(Cart)= 0.00000133 RMS(Int)= 0.00115490 Iteration 13 RMS(Cart)= 0.00000078 RMS(Int)= 0.00115571 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.123692 -0.748362 0.305711 2 6 0 0.005568 0.005648 1.085010 3 6 0 1.432903 -0.005647 1.655565 4 1 0 2.063737 0.748363 1.180101 5 1 0 -0.727675 -0.233528 1.859056 6 1 0 -0.264697 0.979034 0.672455 7 1 0 1.430539 0.233528 2.721767 8 1 0 1.913078 -0.979035 1.542987 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092039 0.000000 3 C 2.190142 1.537187 0.000000 4 H 2.790984 2.190143 1.092039 0.000000 5 H 1.744343 1.092701 2.182071 3.035963 0.000000 6 H 1.771520 1.091204 2.194982 2.394268 1.758601 7 H 3.035963 2.182073 1.092702 1.744343 2.370717 8 H 2.394263 2.194980 1.091204 1.771521 2.762110 6 7 8 6 H 0.000000 7 H 2.762116 0.000000 8 H 3.055251 1.758600 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.1012970 19.7969486 19.7114340 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1070987557 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.72D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000428 0.000743 -0.001071 Rot= 1.000000 -0.000062 0.000000 0.000155 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8556250816 A.U. after 6 cycles NFock= 6 Conv=0.30D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000978274 0.002382262 -0.002478648 2 6 -0.001050262 -0.003803810 0.002505395 3 6 -0.000966129 0.003803809 0.002538892 4 1 0.000999752 -0.002382033 -0.002470031 5 1 -0.000076725 0.000146747 0.000073550 6 1 0.000107740 -0.000108256 -0.000116274 7 1 0.000005096 -0.000147073 0.000106126 8 1 0.000002253 0.000108354 -0.000159010 ------------------------------------------------------------------- Cartesian Forces: Max 0.003803810 RMS 0.001700337 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002867219 RMS 0.000846353 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 194 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01225 0.05201 0.05324 0.05431 0.15971 Eigenvalues --- 0.16000 0.16000 0.16000 0.16119 0.16699 Eigenvalues --- 0.28263 0.34625 0.34636 0.34636 0.34636 Eigenvalues --- 0.34648 0.355761000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.78946433D-06 EMin= 1.22501568D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00337563 RMS(Int)= 0.00000910 Iteration 2 RMS(Cart)= 0.00000878 RMS(Int)= 0.00000188 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000188 Iteration 1 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000076 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06365 0.00001 0.00000 -0.00003 -0.00003 2.06362 R2 2.90486 0.00003 0.00000 0.00035 0.00035 2.90521 R3 2.06491 0.00007 0.00000 -0.00004 -0.00004 2.06487 R4 2.06208 -0.00008 0.00000 -0.00002 -0.00002 2.06206 R5 2.06365 0.00001 0.00000 -0.00003 -0.00003 2.06362 R6 2.06491 0.00007 0.00000 -0.00004 -0.00004 2.06487 R7 2.06208 -0.00008 0.00000 -0.00002 -0.00002 2.06206 A1 1.94949 0.00003 0.00000 0.00006 0.00005 1.94954 A2 1.84934 0.00099 0.00000 0.00300 0.00299 1.85233 A3 1.89314 -0.00095 0.00000 -0.00305 -0.00305 1.89009 A4 1.93751 0.00057 0.00000 0.00173 0.00173 1.93924 A5 1.95720 -0.00058 0.00000 -0.00149 -0.00149 1.95571 A6 1.87221 0.00001 0.00000 -0.00009 -0.00009 1.87212 A7 1.94949 0.00003 0.00000 0.00006 0.00005 1.94954 A8 1.93751 0.00057 0.00000 0.00173 0.00173 1.93924 A9 1.95720 -0.00058 0.00000 -0.00149 -0.00149 1.95571 A10 1.84934 0.00099 0.00000 0.00300 0.00299 1.85233 A11 1.89315 -0.00095 0.00000 -0.00305 -0.00305 1.89010 A12 1.87221 0.00001 0.00000 -0.00009 -0.00009 1.87211 D1 1.68424 -0.00287 0.00000 0.00000 0.00000 1.68424 D2 -2.53906 -0.00124 0.00000 0.00493 0.00494 -2.53413 D3 -0.44514 -0.00123 0.00000 0.00500 0.00500 -0.44014 D4 -2.53906 -0.00124 0.00000 0.00493 0.00494 -2.53413 D5 -0.47918 0.00039 0.00000 0.00987 0.00987 -0.46931 D6 1.61475 0.00040 0.00000 0.00993 0.00993 1.62468 D7 -0.44513 -0.00123 0.00000 0.00500 0.00500 -0.44013 D8 1.61475 0.00040 0.00000 0.00993 0.00993 1.62469 D9 -2.57451 0.00041 0.00000 0.01000 0.01000 -2.56451 Item Value Threshold Converged? Maximum Force 0.000131 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.007186 0.001800 NO RMS Displacement 0.003377 0.001200 NO Predicted change in Energy=-3.381417D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.123490 -0.749616 0.307027 2 6 0 0.005060 0.004813 1.086017 3 6 0 1.432577 -0.004811 1.656644 4 1 0 2.062683 0.749617 1.180916 5 1 0 -0.729728 -0.229725 1.859985 6 1 0 -0.262926 0.976902 0.668967 7 1 0 1.431386 0.229725 2.723856 8 1 0 1.914199 -0.976902 1.539241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092022 0.000000 3 C 2.190330 1.537372 0.000000 4 H 2.791189 2.190331 1.092022 0.000000 5 H 1.746278 1.092680 2.183460 3.036084 0.000000 6 H 1.769550 1.091194 2.194082 2.392114 1.758515 7 H 3.036084 2.183462 1.092680 1.746279 2.372294 8 H 2.392109 2.194080 1.091194 1.769552 2.766135 6 7 8 6 H 0.000000 7 H 2.766140 0.000000 8 H 3.051983 1.758514 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.1078100 19.7863379 19.7132046 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1048221637 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.72D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000437 -0.000774 0.001095 Rot= 1.000000 0.000065 0.000000 -0.000162 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8556284723 A.U. after 6 cycles NFock= 6 Conv=0.44D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000906713 0.002143942 -0.002226028 2 6 -0.000915348 -0.003268839 0.002223293 3 6 -0.000869396 0.003268837 0.002241535 4 1 0.000877456 -0.002143714 -0.002237669 5 1 0.000000707 -0.000000067 0.000001007 6 1 0.000001605 0.000000180 -0.000000418 7 1 -0.000001008 -0.000000258 0.000000192 8 1 -0.000000729 -0.000000081 -0.000001911 ------------------------------------------------------------------- Cartesian Forces: Max 0.003268839 RMS 0.001495525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002546922 RMS 0.000749502 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 194 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.39D-06 DEPred=-3.38D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.32D-02 DXNew= 5.0454D-01 6.9743D-02 Trust test= 1.00D+00 RLast= 2.32D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01222 0.05218 0.05322 0.05413 0.15971 Eigenvalues --- 0.16000 0.16000 0.16000 0.16118 0.16698 Eigenvalues --- 0.28263 0.34625 0.34636 0.34636 0.34636 Eigenvalues --- 0.34648 0.355751000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.22153424D-02 Quartic linear search produced a step of 0.00198. Iteration 1 RMS(Cart)= 0.00001594 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06362 0.00000 -0.00000 0.00000 0.00000 2.06362 R2 2.90521 -0.00000 0.00000 -0.00000 -0.00000 2.90521 R3 2.06487 0.00000 -0.00000 0.00000 0.00000 2.06487 R4 2.06206 -0.00000 -0.00000 0.00000 0.00000 2.06206 R5 2.06362 0.00000 -0.00000 0.00000 0.00000 2.06362 R6 2.06487 0.00000 -0.00000 0.00000 0.00000 2.06487 R7 2.06206 -0.00000 -0.00000 0.00000 0.00000 2.06206 A1 1.94954 -0.00001 0.00000 -0.00003 -0.00003 1.94952 A2 1.85233 0.00087 0.00001 0.00001 0.00001 1.85234 A3 1.89009 -0.00082 -0.00001 0.00001 0.00000 1.89010 A4 1.93924 0.00046 0.00000 -0.00000 0.00000 1.93924 A5 1.95571 -0.00046 -0.00000 -0.00000 -0.00001 1.95570 A6 1.87212 0.00001 -0.00000 0.00002 0.00002 1.87213 A7 1.94954 -0.00001 0.00000 -0.00003 -0.00003 1.94952 A8 1.93924 0.00046 0.00000 -0.00000 0.00000 1.93924 A9 1.95571 -0.00046 -0.00000 -0.00000 -0.00001 1.95570 A10 1.85233 0.00087 0.00001 0.00001 0.00001 1.85234 A11 1.89010 -0.00082 -0.00001 0.00001 0.00000 1.89010 A12 1.87211 0.00001 -0.00000 0.00002 0.00002 1.87213 D1 1.68424 -0.00255 0.00000 0.00000 0.00000 1.68424 D2 -2.53413 -0.00116 0.00001 -0.00001 0.00000 -2.53412 D3 -0.44014 -0.00114 0.00001 0.00001 0.00002 -0.44012 D4 -2.53413 -0.00116 0.00001 -0.00001 0.00000 -2.53412 D5 -0.46931 0.00023 0.00002 -0.00001 0.00001 -0.46930 D6 1.62468 0.00024 0.00002 0.00000 0.00002 1.62470 D7 -0.44013 -0.00114 0.00001 0.00001 0.00002 -0.44011 D8 1.62469 0.00024 0.00002 0.00000 0.00002 1.62471 D9 -2.56451 0.00026 0.00002 0.00002 0.00004 -2.56447 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000041 0.001800 YES RMS Displacement 0.000016 0.001200 YES Predicted change in Energy=-7.628606D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.092 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5374 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0927 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0912 -DE/DX = 0.0 ! ! R5 R(3,4) 1.092 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0927 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0912 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.7005 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.1307 -DE/DX = 0.0009 ! ! A3 A(1,2,6) 108.2944 -DE/DX = -0.0008 ! ! A4 A(3,2,5) 111.1101 -DE/DX = 0.0005 ! ! A5 A(3,2,6) 112.0538 -DE/DX = -0.0005 ! ! A6 A(5,2,6) 107.2644 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.7006 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.1102 -DE/DX = 0.0005 ! ! A9 A(2,3,8) 112.0536 -DE/DX = -0.0005 ! ! A10 A(4,3,7) 106.1306 -DE/DX = 0.0009 ! ! A11 A(4,3,8) 108.2945 -DE/DX = -0.0008 ! ! A12 A(7,3,8) 107.2643 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 96.4998 -DE/DX = -0.0025 ! ! D2 D(1,2,3,7) -145.1947 -DE/DX = -0.0012 ! ! D3 D(1,2,3,8) -25.218 -DE/DX = -0.0011 ! ! D4 D(5,2,3,4) -145.1948 -DE/DX = -0.0012 ! ! D5 D(5,2,3,7) -26.8893 -DE/DX = 0.0002 ! ! D6 D(5,2,3,8) 93.0874 -DE/DX = 0.0002 ! ! D7 D(6,2,3,4) -25.2178 -DE/DX = -0.0011 ! ! D8 D(6,2,3,7) 93.0876 -DE/DX = 0.0002 ! ! D9 D(6,2,3,8) -146.9357 -DE/DX = 0.0003 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00078282 RMS(Int)= 0.00126462 Iteration 2 RMS(Cart)= 0.00000126 RMS(Int)= 0.00126461 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126461 Iteration 1 RMS(Cart)= 0.00046004 RMS(Int)= 0.00074288 Iteration 2 RMS(Cart)= 0.00027038 RMS(Int)= 0.00082801 Iteration 3 RMS(Cart)= 0.00015889 RMS(Int)= 0.00094283 Iteration 4 RMS(Cart)= 0.00009337 RMS(Int)= 0.00102541 Iteration 5 RMS(Cart)= 0.00005486 RMS(Int)= 0.00107789 Iteration 6 RMS(Cart)= 0.00003224 RMS(Int)= 0.00110988 Iteration 7 RMS(Cart)= 0.00001894 RMS(Int)= 0.00112904 Iteration 8 RMS(Cart)= 0.00001113 RMS(Int)= 0.00114041 Iteration 9 RMS(Cart)= 0.00000654 RMS(Int)= 0.00114713 Iteration 10 RMS(Cart)= 0.00000384 RMS(Int)= 0.00115110 Iteration 11 RMS(Cart)= 0.00000226 RMS(Int)= 0.00115343 Iteration 12 RMS(Cart)= 0.00000133 RMS(Int)= 0.00115480 Iteration 13 RMS(Cart)= 0.00000078 RMS(Int)= 0.00115561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.125063 -0.751330 0.308777 2 6 0 0.005475 0.005611 1.084995 3 6 0 1.432981 -0.005610 1.655617 4 1 0 2.062617 0.751331 1.183267 5 1 0 -0.728247 -0.229055 1.859935 6 1 0 -0.263252 0.977643 0.668288 7 1 0 1.430347 0.229055 2.722799 8 1 0 1.914903 -0.977644 1.538973 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092023 0.000000 3 C 2.190338 1.537371 0.000000 4 H 2.794399 2.190340 1.092023 0.000000 5 H 1.744332 1.092680 2.182334 3.034462 0.000000 6 H 1.771353 1.091194 2.195179 2.392924 1.758512 7 H 3.034462 2.182336 1.092681 1.744332 2.369374 8 H 2.392919 2.195177 1.091194 1.771355 2.765799 6 7 8 6 H 0.000000 7 H 2.765805 0.000000 8 H 3.053784 1.758511 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.1095998 19.7922741 19.7073709 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1049695823 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.72D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000430 0.000739 -0.001075 Rot= 1.000000 -0.000062 0.000000 0.000154 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8555713883 A.U. after 6 cycles NFock= 6 Conv=0.30D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000976229 0.002356602 -0.002473682 2 6 -0.001047967 -0.003763741 0.002501177 3 6 -0.000964883 0.003763741 0.002534260 4 1 0.000997809 -0.002356374 -0.002465009 5 1 -0.000076378 0.000147350 0.000072863 6 1 0.000107478 -0.000108939 -0.000116222 7 1 0.000005308 -0.000147679 0.000105395 8 1 0.000002405 0.000109041 -0.000158782 ------------------------------------------------------------------- Cartesian Forces: Max 0.003763741 RMS 0.001688552 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002850572 RMS 0.000841445 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 195 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01221 0.05201 0.05322 0.05429 0.15971 Eigenvalues --- 0.16000 0.16000 0.16000 0.16118 0.16698 Eigenvalues --- 0.28263 0.34625 0.34636 0.34636 0.34636 Eigenvalues --- 0.34648 0.355751000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.82567020D-06 EMin= 1.22130545D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00339116 RMS(Int)= 0.00000919 Iteration 2 RMS(Cart)= 0.00000886 RMS(Int)= 0.00000190 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000190 Iteration 1 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000076 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06362 0.00001 0.00000 -0.00003 -0.00003 2.06359 R2 2.90521 0.00003 0.00000 0.00035 0.00035 2.90556 R3 2.06487 0.00007 0.00000 -0.00004 -0.00004 2.06482 R4 2.06206 -0.00008 0.00000 -0.00002 -0.00002 2.06204 R5 2.06362 0.00001 0.00000 -0.00003 -0.00003 2.06359 R6 2.06487 0.00007 0.00000 -0.00004 -0.00004 2.06482 R7 2.06206 -0.00008 0.00000 -0.00002 -0.00002 2.06204 A1 1.94955 0.00003 0.00000 0.00005 0.00005 1.94960 A2 1.84937 0.00098 0.00000 0.00301 0.00301 1.85237 A3 1.89292 -0.00095 0.00000 -0.00306 -0.00306 1.88985 A4 1.93767 0.00056 0.00000 0.00174 0.00174 1.93941 A5 1.95726 -0.00058 0.00000 -0.00150 -0.00150 1.95576 A6 1.87211 0.00001 0.00000 -0.00009 -0.00009 1.87202 A7 1.94955 0.00003 0.00000 0.00005 0.00005 1.94960 A8 1.93767 0.00056 0.00000 0.00174 0.00174 1.93941 A9 1.95725 -0.00058 0.00000 -0.00150 -0.00150 1.95576 A10 1.84936 0.00098 0.00000 0.00301 0.00301 1.85237 A11 1.89292 -0.00095 0.00000 -0.00306 -0.00306 1.88986 A12 1.87211 0.00001 0.00000 -0.00009 -0.00009 1.87202 D1 1.69296 -0.00285 0.00000 0.00000 0.00000 1.69297 D2 -2.53015 -0.00123 0.00000 0.00496 0.00496 -2.52519 D3 -0.43620 -0.00122 0.00000 0.00502 0.00502 -0.43118 D4 -2.53015 -0.00123 0.00000 0.00496 0.00496 -2.52519 D5 -0.47008 0.00039 0.00000 0.00991 0.00991 -0.46017 D6 1.62387 0.00040 0.00000 0.00998 0.00998 1.63384 D7 -0.43620 -0.00122 0.00000 0.00502 0.00502 -0.43118 D8 1.62387 0.00040 0.00000 0.00998 0.00998 1.63385 D9 -2.56536 0.00041 0.00000 0.01004 0.01004 -2.55532 Item Value Threshold Converged? Maximum Force 0.000131 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.007234 0.001800 NO RMS Displacement 0.003392 0.001200 NO Predicted change in Energy=-3.399629D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.124861 -0.752583 0.310104 2 6 0 0.004964 0.004776 1.086010 3 6 0 1.432652 -0.004775 1.656706 4 1 0 2.061555 0.752584 1.184089 5 1 0 -0.730307 -0.225227 1.860850 6 1 0 -0.261470 0.975486 0.664797 7 1 0 1.431208 0.225227 2.724881 8 1 0 1.916020 -0.975486 1.535216 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092006 0.000000 3 C 2.190524 1.537556 0.000000 4 H 2.794600 2.190526 1.092006 0.000000 5 H 1.746276 1.092657 2.183727 3.034569 0.000000 6 H 1.769376 1.091185 2.194275 2.390774 1.758426 7 H 3.034570 2.183728 1.092658 1.746277 2.370993 8 H 2.390769 2.194273 1.091185 1.769377 2.769832 6 7 8 6 H 0.000000 7 H 2.769837 0.000000 8 H 3.050473 1.758425 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.1160844 19.7816592 19.7091769 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1027006179 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.72D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000441 -0.000773 0.001104 Rot= 1.000000 0.000065 0.000000 -0.000161 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8555747971 A.U. after 6 cycles NFock= 6 Conv=0.44D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000903448 0.002118007 -0.002218607 2 6 -0.000911905 -0.003229326 0.002215918 3 6 -0.000866810 0.003229325 0.002233823 4 1 0.000874707 -0.002117780 -0.002230028 5 1 0.000000700 -0.000000059 0.000001012 6 1 0.000001616 0.000000188 -0.000000418 7 1 -0.000001018 -0.000000267 0.000000207 8 1 -0.000000739 -0.000000089 -0.000001907 ------------------------------------------------------------------- Cartesian Forces: Max 0.003229326 RMS 0.001483068 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002528546 RMS 0.000744075 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 195 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.41D-06 DEPred=-3.40D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.33D-02 DXNew= 5.0454D-01 7.0047D-02 Trust test= 1.00D+00 RLast= 2.33D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01218 0.05218 0.05321 0.05412 0.15971 Eigenvalues --- 0.16000 0.16000 0.16000 0.16117 0.16696 Eigenvalues --- 0.28264 0.34625 0.34636 0.34636 0.34636 Eigenvalues --- 0.34648 0.355751000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.21784323D-02 Quartic linear search produced a step of 0.00200. Iteration 1 RMS(Cart)= 0.00001594 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06359 0.00000 -0.00000 0.00000 0.00000 2.06359 R2 2.90556 -0.00000 0.00000 -0.00000 -0.00000 2.90556 R3 2.06482 0.00000 -0.00000 0.00000 0.00000 2.06482 R4 2.06204 -0.00000 -0.00000 0.00000 0.00000 2.06204 R5 2.06359 0.00000 -0.00000 0.00000 0.00000 2.06359 R6 2.06482 0.00000 -0.00000 0.00000 0.00000 2.06482 R7 2.06204 -0.00000 -0.00000 0.00000 0.00000 2.06204 A1 1.94960 -0.00001 0.00000 -0.00003 -0.00003 1.94958 A2 1.85237 0.00086 0.00001 0.00001 0.00001 1.85239 A3 1.88985 -0.00082 -0.00001 0.00001 0.00000 1.88985 A4 1.93941 0.00045 0.00000 -0.00000 0.00000 1.93941 A5 1.95576 -0.00045 -0.00000 -0.00000 -0.00001 1.95575 A6 1.87202 0.00001 -0.00000 0.00002 0.00002 1.87203 A7 1.94960 -0.00001 0.00000 -0.00003 -0.00003 1.94958 A8 1.93941 0.00045 0.00000 -0.00000 0.00000 1.93941 A9 1.95576 -0.00045 -0.00000 -0.00000 -0.00001 1.95575 A10 1.85237 0.00086 0.00001 0.00001 0.00001 1.85239 A11 1.88986 -0.00082 -0.00001 0.00001 0.00000 1.88986 A12 1.87202 0.00001 -0.00000 0.00002 0.00002 1.87203 D1 1.69297 -0.00253 0.00000 0.00000 0.00000 1.69297 D2 -2.52519 -0.00115 0.00001 -0.00001 0.00000 -2.52519 D3 -0.43118 -0.00114 0.00001 0.00001 0.00002 -0.43116 D4 -2.52519 -0.00115 0.00001 -0.00001 0.00000 -2.52519 D5 -0.46017 0.00023 0.00002 -0.00001 0.00001 -0.46016 D6 1.63384 0.00024 0.00002 0.00000 0.00002 1.63387 D7 -0.43118 -0.00114 0.00001 0.00001 0.00002 -0.43116 D8 1.63385 0.00024 0.00002 0.00000 0.00002 1.63387 D9 -2.55532 0.00026 0.00002 0.00002 0.00004 -2.55528 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000040 0.001800 YES RMS Displacement 0.000016 0.001200 YES Predicted change in Energy=-7.565637D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.092 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5376 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0927 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0912 -DE/DX = 0.0 ! ! R5 R(3,4) 1.092 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0927 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0912 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.704 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.1331 -DE/DX = 0.0009 ! ! A3 A(1,2,6) 108.2806 -DE/DX = -0.0008 ! ! A4 A(3,2,5) 111.1198 -DE/DX = 0.0005 ! ! A5 A(3,2,6) 112.0568 -DE/DX = -0.0005 ! ! A6 A(5,2,6) 107.2588 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.7041 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.1198 -DE/DX = 0.0005 ! ! A9 A(2,3,8) 112.0566 -DE/DX = -0.0005 ! ! A10 A(4,3,7) 106.1331 -DE/DX = 0.0009 ! ! A11 A(4,3,8) 108.2807 -DE/DX = -0.0008 ! ! A12 A(7,3,8) 107.2587 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 96.9998 -DE/DX = -0.0025 ! ! D2 D(1,2,3,7) -144.6829 -DE/DX = -0.0012 ! ! D3 D(1,2,3,8) -24.7047 -DE/DX = -0.0011 ! ! D4 D(5,2,3,4) -144.683 -DE/DX = -0.0012 ! ! D5 D(5,2,3,7) -26.3658 -DE/DX = 0.0002 ! ! D6 D(5,2,3,8) 93.6124 -DE/DX = 0.0002 ! ! D7 D(6,2,3,4) -24.7046 -DE/DX = -0.0011 ! ! D8 D(6,2,3,7) 93.6126 -DE/DX = 0.0002 ! ! D9 D(6,2,3,8) -146.4092 -DE/DX = 0.0003 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00078358 RMS(Int)= 0.00126459 Iteration 2 RMS(Cart)= 0.00000126 RMS(Int)= 0.00126459 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126459 Iteration 1 RMS(Cart)= 0.00046047 RMS(Int)= 0.00074284 Iteration 2 RMS(Cart)= 0.00027062 RMS(Int)= 0.00082797 Iteration 3 RMS(Cart)= 0.00015902 RMS(Int)= 0.00094278 Iteration 4 RMS(Cart)= 0.00009344 RMS(Int)= 0.00102535 Iteration 5 RMS(Cart)= 0.00005490 RMS(Int)= 0.00107781 Iteration 6 RMS(Cart)= 0.00003226 RMS(Int)= 0.00110980 Iteration 7 RMS(Cart)= 0.00001895 RMS(Int)= 0.00112895 Iteration 8 RMS(Cart)= 0.00001114 RMS(Int)= 0.00114032 Iteration 9 RMS(Cart)= 0.00000654 RMS(Int)= 0.00114704 Iteration 10 RMS(Cart)= 0.00000384 RMS(Int)= 0.00115100 Iteration 11 RMS(Cart)= 0.00000226 RMS(Int)= 0.00115334 Iteration 12 RMS(Cart)= 0.00000133 RMS(Int)= 0.00115471 Iteration 13 RMS(Cart)= 0.00000078 RMS(Int)= 0.00115551 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.126435 -0.754288 0.311861 2 6 0 0.005380 0.005571 1.084984 3 6 0 1.433057 -0.005570 1.655675 4 1 0 2.061485 0.754289 1.186448 5 1 0 -0.728820 -0.224561 1.860800 6 1 0 -0.261801 0.976224 0.664113 7 1 0 1.430165 0.224561 2.723820 8 1 0 1.916730 -0.976225 1.534948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092007 0.000000 3 C 2.190533 1.537555 0.000000 4 H 2.797803 2.190534 1.092007 0.000000 5 H 1.744331 1.092658 2.182601 3.032935 0.000000 6 H 1.771180 1.091185 2.195372 2.391599 1.758423 7 H 3.032936 2.182603 1.092658 1.744331 2.368065 8 H 2.391594 2.195370 1.091185 1.771181 2.769497 6 7 8 6 H 0.000000 7 H 2.769502 0.000000 8 H 3.052279 1.758422 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.1178557 19.7875879 19.7033551 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1028482515 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.72D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000432 0.000735 -0.001079 Rot= 1.000000 -0.000061 0.000000 0.000154 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8555181065 A.U. after 6 cycles NFock= 6 Conv=0.30D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000973450 0.002329469 -0.002466908 2 6 -0.001044912 -0.003721398 0.002495165 3 6 -0.000962952 0.003721401 0.002527804 4 1 0.000995151 -0.002329246 -0.002458173 5 1 -0.000076026 0.000147950 0.000072171 6 1 0.000107214 -0.000109627 -0.000116167 7 1 0.000005518 -0.000148279 0.000104657 8 1 0.000002555 0.000109731 -0.000158549 ------------------------------------------------------------------- Cartesian Forces: Max 0.003721401 RMS 0.001675689 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002832051 RMS 0.000835987 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 196 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01218 0.05201 0.05321 0.05428 0.15971 Eigenvalues --- 0.16000 0.16000 0.16000 0.16117 0.16696 Eigenvalues --- 0.28264 0.34625 0.34636 0.34636 0.34636 Eigenvalues --- 0.34648 0.355751000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.86186574D-06 EMin= 1.21762009D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00340667 RMS(Int)= 0.00000927 Iteration 2 RMS(Cart)= 0.00000894 RMS(Int)= 0.00000192 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000192 Iteration 1 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000076 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06359 0.00001 0.00000 -0.00003 -0.00003 2.06356 R2 2.90556 0.00003 0.00000 0.00035 0.00035 2.90591 R3 2.06482 0.00007 0.00000 -0.00004 -0.00004 2.06478 R4 2.06204 -0.00008 0.00000 -0.00002 -0.00002 2.06203 R5 2.06359 0.00001 0.00000 -0.00003 -0.00003 2.06356 R6 2.06483 0.00007 0.00000 -0.00004 -0.00004 2.06478 R7 2.06204 -0.00008 0.00000 -0.00002 -0.00002 2.06203 A1 1.94961 0.00003 0.00000 0.00005 0.00005 1.94966 A2 1.84941 0.00097 0.00000 0.00302 0.00302 1.85243 A3 1.89267 -0.00094 0.00000 -0.00307 -0.00308 1.88960 A4 1.93784 0.00056 0.00000 0.00174 0.00174 1.93958 A5 1.95731 -0.00058 0.00000 -0.00150 -0.00150 1.95581 A6 1.87201 0.00001 0.00000 -0.00009 -0.00009 1.87192 A7 1.94962 0.00003 0.00000 0.00005 0.00005 1.94966 A8 1.93784 0.00056 0.00000 0.00174 0.00174 1.93958 A9 1.95731 -0.00058 0.00000 -0.00150 -0.00150 1.95580 A10 1.84941 0.00097 0.00000 0.00303 0.00302 1.85243 A11 1.89268 -0.00094 0.00000 -0.00307 -0.00308 1.88960 A12 1.87201 0.00001 0.00000 -0.00009 -0.00009 1.87192 D1 1.70169 -0.00283 0.00000 0.00000 0.00000 1.70169 D2 -2.52122 -0.00122 0.00000 0.00498 0.00498 -2.51624 D3 -0.42724 -0.00121 0.00000 0.00504 0.00504 -0.42220 D4 -2.52122 -0.00122 0.00000 0.00498 0.00498 -2.51624 D5 -0.46094 0.00038 0.00000 0.00995 0.00996 -0.45099 D6 1.63303 0.00040 0.00000 0.01002 0.01002 1.64305 D7 -0.42724 -0.00121 0.00000 0.00504 0.00504 -0.42220 D8 1.63304 0.00040 0.00000 0.01002 0.01002 1.64306 D9 -2.55617 0.00041 0.00000 0.01009 0.01008 -2.54609 Item Value Threshold Converged? Maximum Force 0.000131 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.007281 0.001800 NO RMS Displacement 0.003408 0.001200 NO Predicted change in Energy=-3.417845D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.126233 -0.755540 0.313199 2 6 0 0.004865 0.004737 1.086009 3 6 0 1.432724 -0.004736 1.656773 4 1 0 2.060416 0.755541 1.187277 5 1 0 -0.730885 -0.220708 1.861700 6 1 0 -0.260009 0.974041 0.660618 7 1 0 1.431041 0.220708 2.725896 8 1 0 1.917841 -0.974042 1.531180 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091991 0.000000 3 C 2.190717 1.537739 0.000000 4 H 2.798001 2.190719 1.091991 0.000000 5 H 1.746284 1.092635 2.183997 3.033029 0.000000 6 H 1.769194 1.091177 2.194464 2.389452 1.758337 7 H 3.033029 2.183998 1.092636 1.746284 2.369726 8 H 2.389448 2.194462 1.091177 1.769196 2.773536 6 7 8 6 H 0.000000 7 H 2.773541 0.000000 8 H 3.048924 1.758337 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.1243070 19.7769730 19.7051993 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1005886769 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.71D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000445 -0.000772 0.001114 Rot= 1.000000 0.000064 0.000000 -0.000161 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8555215336 A.U. after 6 cycles NFock= 6 Conv=0.44D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000899440 0.002090620 -0.002209369 2 6 -0.000907708 -0.003187600 0.002206730 3 6 -0.000863520 0.003187599 0.002224279 4 1 0.000871246 -0.002090397 -0.002220560 5 1 0.000000692 -0.000000048 0.000001017 6 1 0.000001626 0.000000196 -0.000000420 7 1 -0.000001028 -0.000000274 0.000000222 8 1 -0.000000749 -0.000000097 -0.000001900 ------------------------------------------------------------------- Cartesian Forces: Max 0.003187600 RMS 0.001469538 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002508295 RMS 0.000738096 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 196 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.43D-06 DEPred=-3.42D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.35D-02 DXNew= 5.0454D-01 7.0352D-02 Trust test= 1.00D+00 RLast= 2.35D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01214 0.05218 0.05320 0.05410 0.15971 Eigenvalues --- 0.16000 0.16000 0.16000 0.16116 0.16695 Eigenvalues --- 0.28264 0.34625 0.34636 0.34636 0.34636 Eigenvalues --- 0.34648 0.355751000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.21417912D-02 Quartic linear search produced a step of 0.00203. Iteration 1 RMS(Cart)= 0.00001593 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06356 0.00000 -0.00000 0.00000 0.00000 2.06356 R2 2.90591 -0.00000 0.00000 -0.00000 -0.00000 2.90590 R3 2.06478 0.00000 -0.00000 0.00000 0.00000 2.06478 R4 2.06203 -0.00000 -0.00000 0.00000 0.00000 2.06203 R5 2.06356 0.00000 -0.00000 0.00000 0.00000 2.06356 R6 2.06478 0.00000 -0.00000 0.00000 0.00000 2.06478 R7 2.06203 -0.00000 -0.00000 0.00000 0.00000 2.06203 A1 1.94966 -0.00001 0.00000 -0.00002 -0.00002 1.94964 A2 1.85243 0.00086 0.00001 0.00001 0.00001 1.85245 A3 1.88960 -0.00081 -0.00001 0.00001 0.00000 1.88960 A4 1.93958 0.00045 0.00000 -0.00000 0.00000 1.93958 A5 1.95581 -0.00045 -0.00000 -0.00000 -0.00001 1.95580 A6 1.87192 0.00001 -0.00000 0.00002 0.00002 1.87194 A7 1.94966 -0.00001 0.00000 -0.00002 -0.00002 1.94964 A8 1.93958 0.00045 0.00000 -0.00000 0.00000 1.93958 A9 1.95580 -0.00045 -0.00000 -0.00000 -0.00001 1.95580 A10 1.85243 0.00086 0.00001 0.00001 0.00001 1.85244 A11 1.88960 -0.00081 -0.00001 0.00001 0.00000 1.88960 A12 1.87192 0.00001 -0.00000 0.00002 0.00002 1.87193 D1 1.70169 -0.00251 0.00000 0.00000 0.00000 1.70169 D2 -2.51624 -0.00114 0.00001 -0.00001 0.00000 -2.51624 D3 -0.42220 -0.00113 0.00001 0.00001 0.00002 -0.42218 D4 -2.51624 -0.00114 0.00001 -0.00001 0.00000 -2.51624 D5 -0.45099 0.00023 0.00002 -0.00001 0.00001 -0.45098 D6 1.64305 0.00024 0.00002 0.00000 0.00002 1.64308 D7 -0.42220 -0.00113 0.00001 0.00001 0.00002 -0.42218 D8 1.64306 0.00024 0.00002 0.00000 0.00002 1.64308 D9 -2.54609 0.00026 0.00002 0.00002 0.00004 -2.54605 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000040 0.001800 YES RMS Displacement 0.000016 0.001200 YES Predicted change in Energy=-7.497311D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.092 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5377 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0926 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0912 -DE/DX = 0.0 ! ! R5 R(3,4) 1.092 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0926 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0912 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.7074 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.1365 -DE/DX = 0.0009 ! ! A3 A(1,2,6) 108.266 -DE/DX = -0.0008 ! ! A4 A(3,2,5) 111.1297 -DE/DX = 0.0005 ! ! A5 A(3,2,6) 112.0594 -DE/DX = -0.0004 ! ! A6 A(5,2,6) 107.2531 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.7075 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.1298 -DE/DX = 0.0005 ! ! A9 A(2,3,8) 112.0592 -DE/DX = -0.0004 ! ! A10 A(4,3,7) 106.1364 -DE/DX = 0.0009 ! ! A11 A(4,3,8) 108.2662 -DE/DX = -0.0008 ! ! A12 A(7,3,8) 107.253 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 97.4998 -DE/DX = -0.0025 ! ! D2 D(1,2,3,7) -144.1699 -DE/DX = -0.0011 ! ! D3 D(1,2,3,8) -24.1902 -DE/DX = -0.0011 ! ! D4 D(5,2,3,4) -144.17 -DE/DX = -0.0011 ! ! D5 D(5,2,3,7) -25.8398 -DE/DX = 0.0002 ! ! D6 D(5,2,3,8) 94.1399 -DE/DX = 0.0002 ! ! D7 D(6,2,3,4) -24.1901 -DE/DX = -0.0011 ! ! D8 D(6,2,3,7) 94.1401 -DE/DX = 0.0002 ! ! D9 D(6,2,3,8) -145.8802 -DE/DX = 0.0003 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00078433 RMS(Int)= 0.00126457 Iteration 2 RMS(Cart)= 0.00000126 RMS(Int)= 0.00126457 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126457 Iteration 1 RMS(Cart)= 0.00046090 RMS(Int)= 0.00074280 Iteration 2 RMS(Cart)= 0.00027086 RMS(Int)= 0.00082792 Iteration 3 RMS(Cart)= 0.00015916 RMS(Int)= 0.00094272 Iteration 4 RMS(Cart)= 0.00009352 RMS(Int)= 0.00102528 Iteration 5 RMS(Cart)= 0.00005495 RMS(Int)= 0.00107774 Iteration 6 RMS(Cart)= 0.00003228 RMS(Int)= 0.00110972 Iteration 7 RMS(Cart)= 0.00001897 RMS(Int)= 0.00112886 Iteration 8 RMS(Cart)= 0.00001114 RMS(Int)= 0.00114023 Iteration 9 RMS(Cart)= 0.00000655 RMS(Int)= 0.00114695 Iteration 10 RMS(Cart)= 0.00000385 RMS(Int)= 0.00115091 Iteration 11 RMS(Cart)= 0.00000226 RMS(Int)= 0.00115324 Iteration 12 RMS(Cart)= 0.00000133 RMS(Int)= 0.00115461 Iteration 13 RMS(Cart)= 0.00000078 RMS(Int)= 0.00115542 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.127809 -0.757236 0.314964 2 6 0 0.005283 0.005528 1.084979 3 6 0 1.433131 -0.005526 1.655739 4 1 0 2.060341 0.757237 1.189643 5 1 0 -0.729392 -0.220045 1.861652 6 1 0 -0.260344 0.974776 0.659930 7 1 0 1.429993 0.220046 2.724832 8 1 0 1.918558 -0.974777 1.530913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091991 0.000000 3 C 2.190725 1.537738 0.000000 4 H 2.801195 2.190727 1.091992 0.000000 5 H 1.744339 1.092635 2.182871 3.031384 0.000000 6 H 1.770998 1.091177 2.195561 2.390292 1.758334 7 H 3.031384 2.182872 1.092636 1.744339 2.366792 8 H 2.390288 2.195558 1.091177 1.771000 2.773202 6 7 8 6 H 0.000000 7 H 2.773207 0.000000 8 H 3.050735 1.758334 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.1260586 19.7828937 19.6993898 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1007364261 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.71D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000433 0.000732 -0.001083 Rot= 1.000000 -0.000061 0.000000 0.000153 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8554652760 A.U. after 6 cycles NFock= 6 Conv=0.30D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000969932 0.002300888 -0.002458306 2 6 -0.001041089 -0.003676820 0.002487339 3 6 -0.000960327 0.003676824 0.002519506 4 1 0.000991771 -0.002300671 -0.002449504 5 1 -0.000075668 0.000148546 0.000071475 6 1 0.000106951 -0.000110320 -0.000116110 7 1 0.000005727 -0.000148872 0.000103911 8 1 0.000002703 0.000110425 -0.000158310 ------------------------------------------------------------------- Cartesian Forces: Max 0.003676824 RMS 0.001661752 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002811655 RMS 0.000829981 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 197 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01214 0.05201 0.05320 0.05426 0.15971 Eigenvalues --- 0.16000 0.16000 0.16000 0.16116 0.16695 Eigenvalues --- 0.28264 0.34625 0.34636 0.34636 0.34636 Eigenvalues --- 0.34648 0.355751000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.89802161D-06 EMin= 1.21396171D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00342215 RMS(Int)= 0.00000936 Iteration 2 RMS(Cart)= 0.00000901 RMS(Int)= 0.00000193 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000193 Iteration 1 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000076 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06356 0.00001 0.00000 -0.00003 -0.00003 2.06353 R2 2.90590 0.00003 0.00000 0.00035 0.00035 2.90625 R3 2.06478 0.00007 0.00000 -0.00004 -0.00004 2.06474 R4 2.06203 -0.00008 0.00000 -0.00001 -0.00001 2.06201 R5 2.06357 0.00001 0.00000 -0.00003 -0.00003 2.06353 R6 2.06478 0.00007 0.00000 -0.00004 -0.00004 2.06474 R7 2.06203 -0.00008 0.00000 -0.00001 -0.00001 2.06201 A1 1.94967 0.00003 0.00000 0.00005 0.00005 1.94972 A2 1.84947 0.00097 0.00000 0.00304 0.00303 1.85250 A3 1.89242 -0.00094 0.00000 -0.00309 -0.00309 1.88933 A4 1.93801 0.00056 0.00000 0.00175 0.00175 1.93976 A5 1.95735 -0.00057 0.00000 -0.00151 -0.00151 1.95585 A6 1.87192 0.00001 0.00000 -0.00009 -0.00009 1.87182 A7 1.94968 0.00003 0.00000 0.00005 0.00005 1.94972 A8 1.93801 0.00056 0.00000 0.00175 0.00175 1.93976 A9 1.95735 -0.00057 0.00000 -0.00151 -0.00151 1.95584 A10 1.84947 0.00097 0.00000 0.00304 0.00303 1.85250 A11 1.89242 -0.00094 0.00000 -0.00309 -0.00309 1.88933 A12 1.87191 0.00001 0.00000 -0.00009 -0.00009 1.87182 D1 1.71042 -0.00281 0.00000 0.00000 0.00000 1.71042 D2 -2.51227 -0.00121 0.00000 0.00500 0.00500 -2.50726 D3 -0.41826 -0.00120 0.00000 0.00506 0.00506 -0.41320 D4 -2.51227 -0.00121 0.00000 0.00500 0.00500 -2.50727 D5 -0.45176 0.00038 0.00000 0.01000 0.01000 -0.44176 D6 1.64224 0.00039 0.00000 0.01006 0.01006 1.65230 D7 -0.41826 -0.00120 0.00000 0.00506 0.00506 -0.41320 D8 1.64224 0.00039 0.00000 0.01006 0.01006 1.65231 D9 -2.54694 0.00041 0.00000 0.01013 0.01013 -2.53681 Item Value Threshold Converged? Maximum Force 0.000131 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.007329 0.001800 NO RMS Displacement 0.003423 0.001200 NO Predicted change in Energy=-3.436051D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.127606 -0.758487 0.316312 2 6 0 0.004765 0.004695 1.086013 3 6 0 1.432793 -0.004694 1.656845 4 1 0 2.059265 0.758488 1.190479 5 1 0 -0.731462 -0.216167 1.862537 6 1 0 -0.258540 0.972568 0.656430 7 1 0 1.430882 0.216167 2.726900 8 1 0 1.919664 -0.972569 1.527135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091975 0.000000 3 C 2.190908 1.537921 0.000000 4 H 2.801390 2.190910 1.091975 0.000000 5 H 1.746301 1.092612 2.184269 3.031464 0.000000 6 H 1.769004 1.091169 2.194648 2.388150 1.758249 7 H 3.031464 2.184271 1.092612 1.746301 2.368495 8 H 2.388145 2.194646 1.091169 1.769006 2.777248 6 7 8 6 H 0.000000 7 H 2.777253 0.000000 8 H 3.047336 1.758249 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.1324713 19.7722829 19.7012750 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0984880267 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.71D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000449 -0.000771 0.001124 Rot= 1.000000 0.000064 0.000000 -0.000161 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8554687213 A.U. after 6 cycles NFock= 6 Conv=0.44D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000894681 0.002061809 -0.002198297 2 6 -0.000902752 -0.003143700 0.002195713 3 6 -0.000859518 0.003143700 0.002212887 4 1 0.000867066 -0.002061591 -0.002209248 5 1 0.000000682 -0.000000035 0.000001021 6 1 0.000001637 0.000000203 -0.000000423 7 1 -0.000001036 -0.000000280 0.000000237 8 1 -0.000000759 -0.000000105 -0.000001889 ------------------------------------------------------------------- Cartesian Forces: Max 0.003143700 RMS 0.001454937 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002486171 RMS 0.000731567 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 197 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.45D-06 DEPred=-3.44D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.36D-02 DXNew= 5.0454D-01 7.0656D-02 Trust test= 1.00D+00 RLast= 2.36D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01211 0.05218 0.05318 0.05408 0.15971 Eigenvalues --- 0.16000 0.16000 0.16000 0.16115 0.16694 Eigenvalues --- 0.28265 0.34625 0.34636 0.34636 0.34636 Eigenvalues --- 0.34648 0.355741000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.21054399D-02 Quartic linear search produced a step of 0.00205. Iteration 1 RMS(Cart)= 0.00001592 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06353 0.00000 -0.00000 0.00000 0.00000 2.06353 R2 2.90625 -0.00000 0.00000 -0.00000 -0.00000 2.90625 R3 2.06474 0.00000 -0.00000 0.00000 0.00000 2.06474 R4 2.06201 -0.00000 -0.00000 0.00000 0.00000 2.06201 R5 2.06353 0.00000 -0.00000 0.00000 0.00000 2.06353 R6 2.06474 0.00000 -0.00000 0.00000 0.00000 2.06474 R7 2.06201 -0.00000 -0.00000 0.00000 0.00000 2.06201 A1 1.94972 -0.00001 0.00000 -0.00002 -0.00002 1.94970 A2 1.85250 0.00085 0.00001 0.00001 0.00001 1.85252 A3 1.88933 -0.00080 -0.00001 0.00001 0.00000 1.88933 A4 1.93976 0.00045 0.00000 -0.00000 0.00000 1.93976 A5 1.95585 -0.00044 -0.00000 -0.00000 -0.00001 1.95584 A6 1.87182 0.00001 -0.00000 0.00002 0.00002 1.87184 A7 1.94972 -0.00001 0.00000 -0.00002 -0.00002 1.94970 A8 1.93976 0.00045 0.00000 -0.00000 0.00000 1.93976 A9 1.95584 -0.00044 -0.00000 -0.00000 -0.00001 1.95584 A10 1.85250 0.00085 0.00001 0.00001 0.00001 1.85252 A11 1.88933 -0.00080 -0.00001 0.00001 0.00000 1.88934 A12 1.87182 0.00001 -0.00000 0.00002 0.00002 1.87184 D1 1.71042 -0.00249 0.00000 0.00000 0.00000 1.71042 D2 -2.50726 -0.00113 0.00001 -0.00001 0.00000 -2.50726 D3 -0.41320 -0.00112 0.00001 0.00001 0.00002 -0.41318 D4 -2.50727 -0.00113 0.00001 -0.00001 0.00000 -2.50726 D5 -0.44176 0.00022 0.00002 -0.00001 0.00001 -0.44176 D6 1.65230 0.00024 0.00002 0.00000 0.00002 1.65233 D7 -0.41320 -0.00112 0.00001 0.00001 0.00002 -0.41317 D8 1.65231 0.00024 0.00002 0.00000 0.00002 1.65233 D9 -2.53681 0.00025 0.00002 0.00002 0.00004 -2.53677 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000040 0.001800 YES RMS Displacement 0.000016 0.001200 YES Predicted change in Energy=-7.423648D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.092 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5379 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0926 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0912 -DE/DX = 0.0 ! ! R5 R(3,4) 1.092 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0926 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0912 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.7108 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.1406 -DE/DX = 0.0008 ! ! A3 A(1,2,6) 108.2507 -DE/DX = -0.0008 ! ! A4 A(3,2,5) 111.14 -DE/DX = 0.0004 ! ! A5 A(3,2,6) 112.0617 -DE/DX = -0.0004 ! ! A6 A(5,2,6) 107.2475 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.7108 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.1401 -DE/DX = 0.0004 ! ! A9 A(2,3,8) 112.0615 -DE/DX = -0.0004 ! ! A10 A(4,3,7) 106.1406 -DE/DX = 0.0008 ! ! A11 A(4,3,8) 108.2509 -DE/DX = -0.0008 ! ! A12 A(7,3,8) 107.2474 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 97.9998 -DE/DX = -0.0025 ! ! D2 D(1,2,3,7) -143.6557 -DE/DX = -0.0011 ! ! D3 D(1,2,3,8) -23.6745 -DE/DX = -0.0011 ! ! D4 D(5,2,3,4) -143.6557 -DE/DX = -0.0011 ! ! D5 D(5,2,3,7) -25.3113 -DE/DX = 0.0002 ! ! D6 D(5,2,3,8) 94.67 -DE/DX = 0.0002 ! ! D7 D(6,2,3,4) -23.6743 -DE/DX = -0.0011 ! ! D8 D(6,2,3,7) 94.6701 -DE/DX = 0.0002 ! ! D9 D(6,2,3,8) -145.3487 -DE/DX = 0.0003 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00078509 RMS(Int)= 0.00126454 Iteration 2 RMS(Cart)= 0.00000125 RMS(Int)= 0.00126454 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126454 Iteration 1 RMS(Cart)= 0.00046133 RMS(Int)= 0.00074276 Iteration 2 RMS(Cart)= 0.00027110 RMS(Int)= 0.00082788 Iteration 3 RMS(Cart)= 0.00015929 RMS(Int)= 0.00094267 Iteration 4 RMS(Cart)= 0.00009359 RMS(Int)= 0.00102522 Iteration 5 RMS(Cart)= 0.00005499 RMS(Int)= 0.00107767 Iteration 6 RMS(Cart)= 0.00003231 RMS(Int)= 0.00110964 Iteration 7 RMS(Cart)= 0.00001898 RMS(Int)= 0.00112878 Iteration 8 RMS(Cart)= 0.00001115 RMS(Int)= 0.00114015 Iteration 9 RMS(Cart)= 0.00000655 RMS(Int)= 0.00114686 Iteration 10 RMS(Cart)= 0.00000385 RMS(Int)= 0.00115082 Iteration 11 RMS(Cart)= 0.00000226 RMS(Int)= 0.00115315 Iteration 12 RMS(Cart)= 0.00000133 RMS(Int)= 0.00115452 Iteration 13 RMS(Cart)= 0.00000078 RMS(Int)= 0.00115533 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.129185 -0.760175 0.318086 2 6 0 0.005185 0.005481 1.084979 3 6 0 1.433202 -0.005480 1.655807 4 1 0 2.059186 0.760176 1.192852 5 1 0 -0.729963 -0.215508 1.862489 6 1 0 -0.258881 0.973299 0.655738 7 1 0 1.429829 0.215508 2.725832 8 1 0 1.920388 -0.973300 1.526868 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091976 0.000000 3 C 2.190916 1.537920 0.000000 4 H 2.804576 2.190918 1.091976 0.000000 5 H 1.744356 1.092612 2.183144 3.029806 0.000000 6 H 1.770809 1.091169 2.195744 2.389005 1.758246 7 H 3.029806 2.183145 1.092613 1.744357 2.365553 8 H 2.389001 2.195742 1.091169 1.770811 2.776914 6 7 8 6 H 0.000000 7 H 2.776919 0.000000 8 H 3.049153 1.758246 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.1342022 19.7781951 19.6954783 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0986358026 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.71D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000435 0.000728 -0.001088 Rot= 1.000000 -0.000061 0.000000 0.000152 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8554129361 A.U. after 6 cycles NFock= 6 Conv=0.30D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000965668 0.002270885 -0.002447861 2 6 -0.001036493 -0.003630044 0.002477683 3 6 -0.000956999 0.003630052 0.002509349 4 1 0.000987660 -0.002270678 -0.002438987 5 1 -0.000075304 0.000149139 0.000070773 6 1 0.000106687 -0.000111018 -0.000116050 7 1 0.000005935 -0.000149457 0.000103158 8 1 0.000002848 0.000111122 -0.000158064 ------------------------------------------------------------------- Cartesian Forces: Max 0.003630052 RMS 0.001646745 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002789385 RMS 0.000823425 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 198 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01210 0.05201 0.05318 0.05424 0.15971 Eigenvalues --- 0.16000 0.16000 0.16000 0.16116 0.16694 Eigenvalues --- 0.28265 0.34625 0.34636 0.34636 0.34636 Eigenvalues --- 0.34648 0.355741000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.93410994D-06 EMin= 1.21033239D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00343760 RMS(Int)= 0.00000944 Iteration 2 RMS(Cart)= 0.00000909 RMS(Int)= 0.00000195 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000195 Iteration 1 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000075 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06354 0.00001 0.00000 -0.00003 -0.00003 2.06350 R2 2.90625 0.00003 0.00000 0.00034 0.00034 2.90659 R3 2.06474 0.00007 0.00000 -0.00004 -0.00004 2.06469 R4 2.06201 -0.00008 0.00000 -0.00001 -0.00001 2.06200 R5 2.06354 0.00001 0.00000 -0.00003 -0.00003 2.06350 R6 2.06474 0.00007 0.00000 -0.00004 -0.00004 2.06469 R7 2.06201 -0.00008 0.00000 -0.00001 -0.00001 2.06200 A1 1.94973 0.00003 0.00000 0.00005 0.00005 1.94978 A2 1.84954 0.00096 0.00000 0.00305 0.00305 1.85259 A3 1.89215 -0.00093 0.00000 -0.00310 -0.00310 1.88905 A4 1.93819 0.00055 0.00000 0.00175 0.00175 1.93994 A5 1.95739 -0.00057 0.00000 -0.00151 -0.00152 1.95588 A6 1.87182 0.00001 0.00000 -0.00009 -0.00009 1.87172 A7 1.94973 0.00003 0.00000 0.00005 0.00005 1.94978 A8 1.93819 0.00055 0.00000 0.00175 0.00175 1.93995 A9 1.95739 -0.00057 0.00000 -0.00151 -0.00152 1.95588 A10 1.84954 0.00096 0.00000 0.00305 0.00305 1.85259 A11 1.89216 -0.00093 0.00000 -0.00310 -0.00310 1.88906 A12 1.87182 0.00001 0.00000 -0.00009 -0.00009 1.87172 D1 1.71914 -0.00279 0.00000 0.00000 0.00000 1.71915 D2 -2.50329 -0.00120 0.00000 0.00502 0.00502 -2.49827 D3 -0.40926 -0.00119 0.00000 0.00509 0.00509 -0.40417 D4 -2.50329 -0.00120 0.00000 0.00502 0.00502 -2.49827 D5 -0.44254 0.00038 0.00000 0.01004 0.01004 -0.43250 D6 1.65149 0.00039 0.00000 0.01011 0.01011 1.66160 D7 -0.40926 -0.00119 0.00000 0.00509 0.00509 -0.40417 D8 1.65149 0.00039 0.00000 0.01011 0.01011 1.66160 D9 -2.53766 0.00041 0.00000 0.01017 0.01017 -2.52749 Item Value Threshold Converged? Maximum Force 0.000131 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.007376 0.001800 NO RMS Displacement 0.003439 0.001200 NO Predicted change in Energy=-3.454232D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.128981 -0.761425 0.319443 2 6 0 0.004664 0.004650 1.086023 3 6 0 1.432861 -0.004649 1.656922 4 1 0 2.058102 0.761426 1.193695 5 1 0 -0.732039 -0.211605 1.863360 6 1 0 -0.257066 0.971066 0.652235 7 1 0 1.430733 0.211605 2.727894 8 1 0 1.921488 -0.971067 1.523079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091959 0.000000 3 C 2.191097 1.538102 0.000000 4 H 2.804768 2.191099 1.091960 0.000000 5 H 1.746327 1.092588 2.184545 3.029872 0.000000 6 H 1.768807 1.091162 2.194827 2.386867 1.758161 7 H 3.029872 2.184546 1.092589 1.746327 2.367299 8 H 2.386862 2.194825 1.091162 1.768809 2.780967 6 7 8 6 H 0.000000 7 H 2.780972 0.000000 8 H 3.045709 1.758161 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.1405710 19.7675926 19.6974073 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0964003745 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.71D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000453 -0.000770 0.001133 Rot= 1.000000 0.000064 0.000000 -0.000161 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8554163996 A.U. after 6 cycles NFock= 6 Conv=0.44D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000889167 0.002031600 -0.002185376 2 6 -0.000897033 -0.003097668 0.002182849 3 6 -0.000854798 0.003097669 0.002199631 4 1 0.000862159 -0.002031390 -0.002196078 5 1 0.000000672 -0.000000021 0.000001025 6 1 0.000001647 0.000000210 -0.000000427 7 1 -0.000001045 -0.000000285 0.000000251 8 1 -0.000000769 -0.000000115 -0.000001875 ------------------------------------------------------------------- Cartesian Forces: Max 0.003097669 RMS 0.001439273 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002462176 RMS 0.000724488 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 198 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.46D-06 DEPred=-3.45D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.37D-02 DXNew= 5.0454D-01 7.0960D-02 Trust test= 1.00D+00 RLast= 2.37D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01207 0.05218 0.05317 0.05406 0.15971 Eigenvalues --- 0.16000 0.16000 0.16000 0.16115 0.16692 Eigenvalues --- 0.28265 0.34625 0.34636 0.34636 0.34636 Eigenvalues --- 0.34648 0.355741000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.20693990D-02 Quartic linear search produced a step of 0.00207. Iteration 1 RMS(Cart)= 0.00001589 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06350 0.00000 -0.00000 0.00000 0.00000 2.06350 R2 2.90659 -0.00000 0.00000 -0.00000 -0.00000 2.90659 R3 2.06469 0.00000 -0.00000 0.00000 0.00000 2.06469 R4 2.06200 -0.00000 -0.00000 0.00000 0.00000 2.06200 R5 2.06350 0.00000 -0.00000 0.00000 0.00000 2.06350 R6 2.06469 0.00000 -0.00000 0.00000 0.00000 2.06469 R7 2.06200 -0.00000 -0.00000 0.00000 0.00000 2.06200 A1 1.94978 -0.00001 0.00000 -0.00002 -0.00002 1.94975 A2 1.85259 0.00084 0.00001 0.00001 0.00001 1.85261 A3 1.88905 -0.00080 -0.00001 0.00001 0.00000 1.88906 A4 1.93994 0.00044 0.00000 -0.00000 0.00000 1.93995 A5 1.95588 -0.00044 -0.00000 -0.00000 -0.00001 1.95587 A6 1.87172 0.00001 -0.00000 0.00002 0.00002 1.87174 A7 1.94978 -0.00001 0.00000 -0.00002 -0.00002 1.94975 A8 1.93995 0.00044 0.00000 -0.00000 0.00000 1.93995 A9 1.95588 -0.00044 -0.00000 -0.00000 -0.00001 1.95587 A10 1.85259 0.00084 0.00001 0.00001 0.00001 1.85261 A11 1.88906 -0.00080 -0.00001 0.00001 0.00000 1.88906 A12 1.87172 0.00001 -0.00000 0.00002 0.00002 1.87174 D1 1.71915 -0.00246 0.00000 0.00000 0.00000 1.71915 D2 -2.49827 -0.00112 0.00001 -0.00001 0.00000 -2.49826 D3 -0.40417 -0.00111 0.00001 0.00001 0.00002 -0.40415 D4 -2.49827 -0.00112 0.00001 -0.00001 0.00000 -2.49826 D5 -0.43250 0.00022 0.00002 -0.00001 0.00001 -0.43249 D6 1.66160 0.00024 0.00002 0.00000 0.00002 1.66162 D7 -0.40417 -0.00111 0.00001 0.00001 0.00002 -0.40415 D8 1.66160 0.00024 0.00002 0.00000 0.00002 1.66162 D9 -2.52749 0.00025 0.00002 0.00002 0.00004 -2.52745 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000040 0.001800 YES RMS Displacement 0.000016 0.001200 YES Predicted change in Energy=-7.344685D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.092 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5381 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0926 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0912 -DE/DX = 0.0 ! ! R5 R(3,4) 1.092 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0926 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0912 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.714 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.1457 -DE/DX = 0.0008 ! ! A3 A(1,2,6) 108.2348 -DE/DX = -0.0008 ! ! A4 A(3,2,5) 111.1507 -DE/DX = 0.0004 ! ! A5 A(3,2,6) 112.0636 -DE/DX = -0.0004 ! ! A6 A(5,2,6) 107.2419 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.7141 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.1507 -DE/DX = 0.0004 ! ! A9 A(2,3,8) 112.0634 -DE/DX = -0.0004 ! ! A10 A(4,3,7) 106.1456 -DE/DX = 0.0008 ! ! A11 A(4,3,8) 108.2349 -DE/DX = -0.0008 ! ! A12 A(7,3,8) 107.2419 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 98.4998 -DE/DX = -0.0025 ! ! D2 D(1,2,3,7) -143.1402 -DE/DX = -0.0011 ! ! D3 D(1,2,3,8) -23.1575 -DE/DX = -0.0011 ! ! D4 D(5,2,3,4) -143.1402 -DE/DX = -0.0011 ! ! D5 D(5,2,3,7) -24.7803 -DE/DX = 0.0002 ! ! D6 D(5,2,3,8) 95.2024 -DE/DX = 0.0002 ! ! D7 D(6,2,3,4) -23.1573 -DE/DX = -0.0011 ! ! D8 D(6,2,3,7) 95.2026 -DE/DX = 0.0002 ! ! D9 D(6,2,3,8) -144.8146 -DE/DX = 0.0003 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00078584 RMS(Int)= 0.00126452 Iteration 2 RMS(Cart)= 0.00000125 RMS(Int)= 0.00126452 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126452 Iteration 1 RMS(Cart)= 0.00046175 RMS(Int)= 0.00074272 Iteration 2 RMS(Cart)= 0.00027134 RMS(Int)= 0.00082783 Iteration 3 RMS(Cart)= 0.00015943 RMS(Int)= 0.00094262 Iteration 4 RMS(Cart)= 0.00009367 RMS(Int)= 0.00102516 Iteration 5 RMS(Cart)= 0.00005503 RMS(Int)= 0.00107760 Iteration 6 RMS(Cart)= 0.00003233 RMS(Int)= 0.00110956 Iteration 7 RMS(Cart)= 0.00001899 RMS(Int)= 0.00112870 Iteration 8 RMS(Cart)= 0.00001116 RMS(Int)= 0.00114006 Iteration 9 RMS(Cart)= 0.00000656 RMS(Int)= 0.00114678 Iteration 10 RMS(Cart)= 0.00000385 RMS(Int)= 0.00115073 Iteration 11 RMS(Cart)= 0.00000226 RMS(Int)= 0.00115306 Iteration 12 RMS(Cart)= 0.00000133 RMS(Int)= 0.00115443 Iteration 13 RMS(Cart)= 0.00000078 RMS(Int)= 0.00115524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.130561 -0.763104 0.321225 2 6 0 0.005085 0.005432 1.084985 3 6 0 1.433271 -0.005431 1.655880 4 1 0 2.058019 0.763105 1.196076 5 1 0 -0.730534 -0.210949 1.863312 6 1 0 -0.257412 0.971794 0.651539 7 1 0 1.429675 0.210950 2.726822 8 1 0 1.922219 -0.971795 1.522813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091960 0.000000 3 C 2.191105 1.538101 0.000000 4 H 2.807946 2.191106 1.091960 0.000000 5 H 1.744384 1.092588 2.183419 3.028203 0.000000 6 H 1.770613 1.091162 2.195923 2.387738 1.758158 7 H 3.028203 2.183420 1.092589 1.744384 2.364351 8 H 2.387733 2.195921 1.091162 1.770615 2.780634 6 7 8 6 H 0.000000 7 H 2.780638 0.000000 8 H 3.047531 1.758158 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.1422801 19.7734960 19.6916236 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0965480740 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.71D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000437 0.000724 -0.001092 Rot= 1.000000 -0.000060 0.000000 0.000151 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8553611264 A.U. after 6 cycles NFock= 6 Conv=0.29D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000960653 0.002239486 -0.002435555 2 6 -0.001031120 -0.003581114 0.002466180 3 6 -0.000952963 0.003581124 0.002497317 4 1 0.000982812 -0.002239292 -0.002426607 5 1 -0.000074935 0.000149728 0.000070067 6 1 0.000106422 -0.000111720 -0.000115988 7 1 0.000006141 -0.000150036 0.000102397 8 1 0.000002990 0.000111823 -0.000157812 ------------------------------------------------------------------- Cartesian Forces: Max 0.003581124 RMS 0.001630674 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002765244 RMS 0.000816322 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 199 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01207 0.05201 0.05317 0.05422 0.15971 Eigenvalues --- 0.16000 0.16000 0.16000 0.16115 0.16692 Eigenvalues --- 0.28265 0.34625 0.34636 0.34636 0.34636 Eigenvalues --- 0.34648 0.355741000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.97009859D-06 EMin= 1.20673418D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00345300 RMS(Int)= 0.00000953 Iteration 2 RMS(Cart)= 0.00000917 RMS(Int)= 0.00000196 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000196 Iteration 1 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000075 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06351 0.00001 0.00000 -0.00003 -0.00003 2.06347 R2 2.90659 0.00003 0.00000 0.00034 0.00034 2.90693 R3 2.06469 0.00007 0.00000 -0.00005 -0.00005 2.06465 R4 2.06200 -0.00008 0.00000 -0.00001 -0.00001 2.06199 R5 2.06351 0.00001 0.00000 -0.00003 -0.00003 2.06348 R6 2.06469 0.00007 0.00000 -0.00005 -0.00005 2.06465 R7 2.06200 -0.00008 0.00000 -0.00001 -0.00001 2.06199 A1 1.94979 0.00003 0.00000 0.00005 0.00004 1.94983 A2 1.84963 0.00095 0.00000 0.00307 0.00306 1.85269 A3 1.89188 -0.00092 0.00000 -0.00311 -0.00311 1.88876 A4 1.93838 0.00055 0.00000 0.00176 0.00176 1.94014 A5 1.95743 -0.00056 0.00000 -0.00152 -0.00152 1.95591 A6 1.87172 0.00001 0.00000 -0.00009 -0.00009 1.87163 A7 1.94979 0.00003 0.00000 0.00005 0.00004 1.94983 A8 1.93838 0.00055 0.00000 0.00176 0.00176 1.94014 A9 1.95742 -0.00056 0.00000 -0.00152 -0.00152 1.95590 A10 1.84963 0.00095 0.00000 0.00307 0.00306 1.85269 A11 1.89188 -0.00092 0.00000 -0.00311 -0.00311 1.88876 A12 1.87172 0.00001 0.00000 -0.00009 -0.00009 1.87163 D1 1.72787 -0.00277 0.00000 0.00000 0.00000 1.72787 D2 -2.49429 -0.00119 0.00000 0.00504 0.00504 -2.48925 D3 -0.40024 -0.00118 0.00000 0.00511 0.00511 -0.39513 D4 -2.49429 -0.00119 0.00000 0.00504 0.00504 -2.48925 D5 -0.43327 0.00038 0.00000 0.01008 0.01009 -0.42319 D6 1.66078 0.00039 0.00000 0.01015 0.01015 1.67093 D7 -0.40023 -0.00118 0.00000 0.00511 0.00511 -0.39513 D8 1.66079 0.00039 0.00000 0.01015 0.01015 1.67094 D9 -2.52834 0.00040 0.00000 0.01022 0.01021 -2.51813 Item Value Threshold Converged? Maximum Force 0.000131 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.007424 0.001800 NO RMS Displacement 0.003454 0.001200 NO Predicted change in Energy=-3.472374D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.130358 -0.764352 0.322593 2 6 0 0.004561 0.004602 1.086038 3 6 0 1.432925 -0.004601 1.657004 4 1 0 2.056928 0.764353 1.196926 5 1 0 -0.732614 -0.207021 1.864168 6 1 0 -0.255585 0.969535 0.648033 7 1 0 1.430593 0.207021 2.728876 8 1 0 1.923312 -0.969536 1.519014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091944 0.000000 3 C 2.191284 1.538282 0.000000 4 H 2.808134 2.191285 1.091944 0.000000 5 H 1.746363 1.092564 2.184823 3.028255 0.000000 6 H 1.768603 1.091156 2.195001 2.385603 1.758074 7 H 3.028255 2.184824 1.092565 1.746363 2.366139 8 H 2.385599 2.194998 1.091155 1.768605 2.784691 6 7 8 6 H 0.000000 7 H 2.784696 0.000000 8 H 3.044043 1.758074 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.1485998 19.7629060 19.6935992 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0943274389 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.71D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000457 -0.000769 0.001143 Rot= 1.000000 0.000064 0.000000 -0.000161 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8553646081 A.U. after 6 cycles NFock= 6 Conv=0.44D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000882893 0.002000021 -0.002170591 2 6 -0.000890545 -0.003049548 0.002168125 3 6 -0.000849352 0.003049549 0.002184498 4 1 0.000856519 -0.001999821 -0.002181036 5 1 0.000000661 -0.000000004 0.000001028 6 1 0.000001657 0.000000216 -0.000000432 7 1 -0.000001052 -0.000000288 0.000000266 8 1 -0.000000780 -0.000000124 -0.000001859 ------------------------------------------------------------------- Cartesian Forces: Max 0.003049549 RMS 0.001422551 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002436316 RMS 0.000716861 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 199 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.48D-06 DEPred=-3.47D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.38D-02 DXNew= 5.0454D-01 7.1262D-02 Trust test= 1.00D+00 RLast= 2.38D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01203 0.05218 0.05316 0.05404 0.15971 Eigenvalues --- 0.16000 0.16000 0.16000 0.16114 0.16691 Eigenvalues --- 0.28266 0.34625 0.34636 0.34636 0.34636 Eigenvalues --- 0.34648 0.355731000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.20336891D-02 Quartic linear search produced a step of 0.00208. Iteration 1 RMS(Cart)= 0.00001585 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06347 0.00000 -0.00000 0.00000 0.00000 2.06347 R2 2.90693 -0.00000 0.00000 -0.00000 -0.00000 2.90693 R3 2.06465 0.00000 -0.00000 0.00000 0.00000 2.06465 R4 2.06199 -0.00000 -0.00000 0.00000 0.00000 2.06199 R5 2.06348 0.00000 -0.00000 0.00000 0.00000 2.06348 R6 2.06465 0.00000 -0.00000 0.00000 0.00000 2.06465 R7 2.06199 -0.00000 -0.00000 0.00000 0.00000 2.06199 A1 1.94983 -0.00001 0.00000 -0.00002 -0.00002 1.94981 A2 1.85269 0.00083 0.00001 0.00001 0.00001 1.85271 A3 1.88876 -0.00079 -0.00001 0.00001 0.00000 1.88876 A4 1.94014 0.00044 0.00000 -0.00000 0.00000 1.94014 A5 1.95591 -0.00044 -0.00000 -0.00000 -0.00001 1.95590 A6 1.87163 0.00001 -0.00000 0.00002 0.00002 1.87164 A7 1.94983 -0.00001 0.00000 -0.00002 -0.00002 1.94981 A8 1.94014 0.00044 0.00000 -0.00000 0.00000 1.94014 A9 1.95590 -0.00044 -0.00000 -0.00000 -0.00001 1.95590 A10 1.85269 0.00083 0.00001 0.00001 0.00001 1.85271 A11 1.88876 -0.00079 -0.00001 0.00001 0.00000 1.88877 A12 1.87163 0.00001 -0.00000 0.00002 0.00002 1.87164 D1 1.72787 -0.00244 0.00000 0.00000 0.00000 1.72787 D2 -2.48925 -0.00111 0.00001 -0.00001 0.00001 -2.48924 D3 -0.39513 -0.00109 0.00001 0.00001 0.00002 -0.39511 D4 -2.48925 -0.00111 0.00001 -0.00001 0.00001 -2.48924 D5 -0.42319 0.00022 0.00002 -0.00001 0.00001 -0.42318 D6 1.67093 0.00023 0.00002 0.00000 0.00002 1.67096 D7 -0.39513 -0.00109 0.00001 0.00001 0.00002 -0.39511 D8 1.67094 0.00023 0.00002 0.00000 0.00002 1.67096 D9 -2.51813 0.00025 0.00002 0.00002 0.00004 -2.51809 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000040 0.001800 YES RMS Displacement 0.000016 0.001200 YES Predicted change in Energy=-7.260442D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0919 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5383 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0926 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0912 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0919 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0926 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0912 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.7172 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.1516 -DE/DX = 0.0008 ! ! A3 A(1,2,6) 108.2181 -DE/DX = -0.0008 ! ! A4 A(3,2,5) 111.1616 -DE/DX = 0.0004 ! ! A5 A(3,2,6) 112.0652 -DE/DX = -0.0004 ! ! A6 A(5,2,6) 107.2363 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.7172 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.1616 -DE/DX = 0.0004 ! ! A9 A(2,3,8) 112.065 -DE/DX = -0.0004 ! ! A10 A(4,3,7) 106.1515 -DE/DX = 0.0008 ! ! A11 A(4,3,8) 108.2182 -DE/DX = -0.0008 ! ! A12 A(7,3,8) 107.2363 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 98.9998 -DE/DX = -0.0024 ! ! D2 D(1,2,3,7) -142.6235 -DE/DX = -0.0011 ! ! D3 D(1,2,3,8) -22.6392 -DE/DX = -0.0011 ! ! D4 D(5,2,3,4) -142.6235 -DE/DX = -0.0011 ! ! D5 D(5,2,3,7) -24.2468 -DE/DX = 0.0002 ! ! D6 D(5,2,3,8) 95.7374 -DE/DX = 0.0002 ! ! D7 D(6,2,3,4) -22.6391 -DE/DX = -0.0011 ! ! D8 D(6,2,3,7) 95.7376 -DE/DX = 0.0002 ! ! D9 D(6,2,3,8) -144.2782 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00078660 RMS(Int)= 0.00126450 Iteration 2 RMS(Cart)= 0.00000125 RMS(Int)= 0.00126450 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126450 Iteration 1 RMS(Cart)= 0.00046218 RMS(Int)= 0.00074268 Iteration 2 RMS(Cart)= 0.00027158 RMS(Int)= 0.00082779 Iteration 3 RMS(Cart)= 0.00015957 RMS(Int)= 0.00094257 Iteration 4 RMS(Cart)= 0.00009375 RMS(Int)= 0.00102510 Iteration 5 RMS(Cart)= 0.00005508 RMS(Int)= 0.00107753 Iteration 6 RMS(Cart)= 0.00003236 RMS(Int)= 0.00110948 Iteration 7 RMS(Cart)= 0.00001901 RMS(Int)= 0.00112862 Iteration 8 RMS(Cart)= 0.00001117 RMS(Int)= 0.00113998 Iteration 9 RMS(Cart)= 0.00000656 RMS(Int)= 0.00114669 Iteration 10 RMS(Cart)= 0.00000385 RMS(Int)= 0.00115065 Iteration 11 RMS(Cart)= 0.00000226 RMS(Int)= 0.00115298 Iteration 12 RMS(Cart)= 0.00000133 RMS(Int)= 0.00115435 Iteration 13 RMS(Cart)= 0.00000078 RMS(Int)= 0.00115515 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.131939 -0.766023 0.324383 2 6 0 0.004983 0.005380 1.084996 3 6 0 1.433337 -0.005379 1.655958 4 1 0 2.056840 0.766024 1.199313 5 1 0 -0.731104 -0.206369 1.864121 6 1 0 -0.255937 0.970259 0.647332 7 1 0 1.429531 0.206369 2.727800 8 1 0 1.924050 -0.970260 1.518748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091945 0.000000 3 C 2.191292 1.538281 0.000000 4 H 2.811304 2.191293 1.091945 0.000000 5 H 1.744421 1.092564 2.183697 3.026574 0.000000 6 H 1.770409 1.091156 2.196097 2.386489 1.758071 7 H 3.026574 2.183698 1.092565 1.744421 2.363184 8 H 2.386485 2.196095 1.091156 1.770411 2.784359 6 7 8 6 H 0.000000 7 H 2.784363 0.000000 8 H 3.045870 1.758071 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.1502859 19.7688001 19.6878291 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0944749641 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.71D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000438 0.000721 -0.001096 Rot= 1.000000 -0.000060 -0.000000 0.000150 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8553098862 A.U. after 6 cycles NFock= 6 Conv=0.29D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000954882 0.002206722 -0.002421375 2 6 -0.001024964 -0.003530073 0.002452815 3 6 -0.000948209 0.003530086 0.002483399 4 1 0.000977221 -0.002206541 -0.002412350 5 1 -0.000074561 0.000150313 0.000069357 6 1 0.000106156 -0.000112427 -0.000115922 7 1 0.000006345 -0.000150607 0.000101629 8 1 0.000003130 0.000112527 -0.000157554 ------------------------------------------------------------------- Cartesian Forces: Max 0.003530086 RMS 0.001613545 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002739237 RMS 0.000808672 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 200 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01203 0.05201 0.05316 0.05420 0.15971 Eigenvalues --- 0.16000 0.16000 0.16000 0.16114 0.16691 Eigenvalues --- 0.28266 0.34625 0.34636 0.34636 0.34636 Eigenvalues --- 0.34648 0.355731000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.00595749D-06 EMin= 1.20316914D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00346835 RMS(Int)= 0.00000961 Iteration 2 RMS(Cart)= 0.00000925 RMS(Int)= 0.00000198 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000198 Iteration 1 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000075 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06348 0.00001 0.00000 -0.00003 -0.00003 2.06345 R2 2.90693 0.00003 0.00000 0.00034 0.00034 2.90727 R3 2.06465 0.00007 0.00000 -0.00005 -0.00005 2.06460 R4 2.06199 -0.00008 0.00000 -0.00001 -0.00001 2.06197 R5 2.06348 0.00001 0.00000 -0.00003 -0.00003 2.06345 R6 2.06465 0.00007 0.00000 -0.00005 -0.00005 2.06460 R7 2.06199 -0.00008 0.00000 -0.00001 -0.00001 2.06197 A1 1.94984 0.00003 0.00000 0.00005 0.00004 1.94989 A2 1.84974 0.00094 0.00000 0.00308 0.00308 1.85281 A3 1.89159 -0.00091 0.00000 -0.00312 -0.00313 1.88846 A4 1.93857 0.00054 0.00000 0.00177 0.00176 1.94033 A5 1.95745 -0.00056 0.00000 -0.00153 -0.00153 1.95593 A6 1.87162 0.00001 0.00000 -0.00009 -0.00009 1.87153 A7 1.94984 0.00003 0.00000 0.00005 0.00004 1.94989 A8 1.93857 0.00054 0.00000 0.00177 0.00176 1.94033 A9 1.95745 -0.00056 0.00000 -0.00153 -0.00153 1.95592 A10 1.84974 0.00094 0.00000 0.00308 0.00308 1.85281 A11 1.89159 -0.00091 0.00000 -0.00312 -0.00313 1.88846 A12 1.87162 0.00001 0.00000 -0.00009 -0.00009 1.87153 D1 1.73660 -0.00274 0.00000 0.00000 0.00000 1.73660 D2 -2.48528 -0.00118 0.00000 0.00506 0.00507 -2.48021 D3 -0.39119 -0.00117 0.00000 0.00513 0.00513 -0.38606 D4 -2.48528 -0.00118 0.00000 0.00506 0.00507 -2.48021 D5 -0.42396 0.00038 0.00000 0.01013 0.01013 -0.41383 D6 1.67012 0.00039 0.00000 0.01019 0.01019 1.68031 D7 -0.39119 -0.00117 0.00000 0.00513 0.00513 -0.38606 D8 1.67012 0.00039 0.00000 0.01019 0.01019 1.68032 D9 -2.51898 0.00040 0.00000 0.01026 0.01026 -2.50872 Item Value Threshold Converged? Maximum Force 0.000131 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.007471 0.001800 NO RMS Displacement 0.003469 0.001200 NO Predicted change in Energy=-3.490459D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.131735 -0.767270 0.325762 2 6 0 0.004456 0.004551 1.086059 3 6 0 1.432987 -0.004550 1.657091 4 1 0 2.055742 0.767271 1.200171 5 1 0 -0.733189 -0.202415 1.864961 6 1 0 -0.254098 0.967974 0.643823 7 1 0 1.430462 0.202416 2.729846 8 1 0 1.925137 -0.967975 1.514939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091928 0.000000 3 C 2.191469 1.538461 0.000000 4 H 2.811488 2.191470 1.091928 0.000000 5 H 1.746409 1.092540 2.185104 3.026611 0.000000 6 H 1.768392 1.091150 2.195170 2.384359 1.757987 7 H 3.026611 2.185104 1.092541 1.746409 2.365016 8 H 2.384355 2.195167 1.091150 1.768394 2.788421 6 7 8 6 H 0.000000 7 H 2.788425 0.000000 8 H 3.042336 1.757987 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.1565512 19.7582269 19.6898541 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0922709577 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.71D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000461 -0.000768 0.001153 Rot= 1.000000 0.000064 0.000000 -0.000160 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8553133859 A.U. after 6 cycles NFock= 6 Conv=0.44D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000875855 0.001967102 -0.002153930 2 6 -0.000883286 -0.002999384 0.002151528 3 6 -0.000843173 0.002999386 0.002167477 4 1 0.000850140 -0.001966915 -0.002164109 5 1 0.000000649 0.000000015 0.000001030 6 1 0.000001666 0.000000222 -0.000000438 7 1 -0.000001059 -0.000000291 0.000000280 8 1 -0.000000791 -0.000000135 -0.000001839 ------------------------------------------------------------------- Cartesian Forces: Max 0.002999386 RMS 0.001404779 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002408595 RMS 0.000708687 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 200 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.50D-06 DEPred=-3.49D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.39D-02 DXNew= 5.0454D-01 7.1564D-02 Trust test= 1.00D+00 RLast= 2.39D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01200 0.05218 0.05314 0.05402 0.15971 Eigenvalues --- 0.16000 0.16000 0.16000 0.16113 0.16689 Eigenvalues --- 0.28266 0.34625 0.34636 0.34636 0.34636 Eigenvalues --- 0.34648 0.355731000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.19983317D-02 Quartic linear search produced a step of 0.00210. Iteration 1 RMS(Cart)= 0.00001580 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06345 0.00000 -0.00000 0.00000 0.00000 2.06345 R2 2.90727 -0.00000 0.00000 -0.00000 -0.00000 2.90727 R3 2.06460 0.00000 -0.00000 0.00000 0.00000 2.06460 R4 2.06197 -0.00000 -0.00000 0.00000 0.00000 2.06197 R5 2.06345 0.00000 -0.00000 0.00000 0.00000 2.06345 R6 2.06460 0.00000 -0.00000 0.00000 0.00000 2.06460 R7 2.06197 -0.00000 -0.00000 0.00000 0.00000 2.06197 A1 1.94989 -0.00001 0.00000 -0.00002 -0.00002 1.94986 A2 1.85281 0.00082 0.00001 0.00001 0.00001 1.85283 A3 1.88846 -0.00078 -0.00001 0.00001 0.00000 1.88846 A4 1.94033 0.00043 0.00000 -0.00000 0.00000 1.94033 A5 1.95593 -0.00043 -0.00000 -0.00000 -0.00001 1.95592 A6 1.87153 0.00001 -0.00000 0.00002 0.00002 1.87155 A7 1.94989 -0.00001 0.00000 -0.00002 -0.00002 1.94986 A8 1.94033 0.00043 0.00000 -0.00000 0.00000 1.94033 A9 1.95592 -0.00043 -0.00000 -0.00000 -0.00001 1.95592 A10 1.85281 0.00082 0.00001 0.00001 0.00001 1.85283 A11 1.88846 -0.00078 -0.00001 0.00001 0.00000 1.88846 A12 1.87153 0.00001 -0.00000 0.00002 0.00002 1.87155 D1 1.73660 -0.00241 0.00000 0.00000 0.00000 1.73660 D2 -2.48021 -0.00110 0.00001 -0.00001 0.00001 -2.48020 D3 -0.38606 -0.00108 0.00001 0.00001 0.00002 -0.38604 D4 -2.48021 -0.00110 0.00001 -0.00001 0.00001 -2.48020 D5 -0.41383 0.00022 0.00002 -0.00001 0.00001 -0.41382 D6 1.68031 0.00023 0.00002 0.00000 0.00002 1.68034 D7 -0.38606 -0.00108 0.00001 0.00001 0.00002 -0.38604 D8 1.68032 0.00023 0.00002 0.00000 0.00002 1.68034 D9 -2.50872 0.00025 0.00002 0.00002 0.00004 -2.50868 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000039 0.001800 YES RMS Displacement 0.000016 0.001200 YES Predicted change in Energy=-7.170957D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0919 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5385 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0925 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0911 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0919 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0925 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0911 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.7202 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.1583 -DE/DX = 0.0008 ! ! A3 A(1,2,6) 108.2007 -DE/DX = -0.0008 ! ! A4 A(3,2,5) 111.1728 -DE/DX = 0.0004 ! ! A5 A(3,2,6) 112.0664 -DE/DX = -0.0004 ! ! A6 A(5,2,6) 107.2308 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.7203 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.1729 -DE/DX = 0.0004 ! ! A9 A(2,3,8) 112.0661 -DE/DX = -0.0004 ! ! A10 A(4,3,7) 106.1583 -DE/DX = 0.0008 ! ! A11 A(4,3,8) 108.2009 -DE/DX = -0.0008 ! ! A12 A(7,3,8) 107.2308 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 99.4998 -DE/DX = -0.0024 ! ! D2 D(1,2,3,7) -142.1056 -DE/DX = -0.0011 ! ! D3 D(1,2,3,8) -22.1198 -DE/DX = -0.0011 ! ! D4 D(5,2,3,4) -142.1056 -DE/DX = -0.0011 ! ! D5 D(5,2,3,7) -23.7109 -DE/DX = 0.0002 ! ! D6 D(5,2,3,8) 96.2749 -DE/DX = 0.0002 ! ! D7 D(6,2,3,4) -22.1196 -DE/DX = -0.0011 ! ! D8 D(6,2,3,7) 96.275 -DE/DX = 0.0002 ! ! D9 D(6,2,3,8) -143.7392 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00078735 RMS(Int)= 0.00126448 Iteration 2 RMS(Cart)= 0.00000125 RMS(Int)= 0.00126448 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126448 Iteration 1 RMS(Cart)= 0.00046260 RMS(Int)= 0.00074264 Iteration 2 RMS(Cart)= 0.00027182 RMS(Int)= 0.00082775 Iteration 3 RMS(Cart)= 0.00015970 RMS(Int)= 0.00094252 Iteration 4 RMS(Cart)= 0.00009382 RMS(Int)= 0.00102504 Iteration 5 RMS(Cart)= 0.00005512 RMS(Int)= 0.00107746 Iteration 6 RMS(Cart)= 0.00003238 RMS(Int)= 0.00110941 Iteration 7 RMS(Cart)= 0.00001902 RMS(Int)= 0.00112854 Iteration 8 RMS(Cart)= 0.00001117 RMS(Int)= 0.00113990 Iteration 9 RMS(Cart)= 0.00000656 RMS(Int)= 0.00114661 Iteration 10 RMS(Cart)= 0.00000386 RMS(Int)= 0.00115056 Iteration 11 RMS(Cart)= 0.00000227 RMS(Int)= 0.00115289 Iteration 12 RMS(Cart)= 0.00000133 RMS(Int)= 0.00115426 Iteration 13 RMS(Cart)= 0.00000078 RMS(Int)= 0.00115506 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.133318 -0.768933 0.327560 2 6 0 0.004880 0.005325 1.085013 3 6 0 1.433401 -0.005324 1.656041 4 1 0 2.055650 0.768934 1.202565 5 1 0 -0.731673 -0.201767 1.864915 6 1 0 -0.254455 0.968696 0.643117 7 1 0 1.429395 0.201768 2.728768 8 1 0 1.925881 -0.968696 1.514673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091929 0.000000 3 C 2.191477 1.538460 0.000000 4 H 2.814649 2.191477 1.091929 0.000000 5 H 1.744467 1.092540 2.183978 3.024918 0.000000 6 H 1.770198 1.091150 2.196266 2.385261 1.757984 7 H 3.024919 2.183979 1.092541 1.744467 2.362053 8 H 2.385256 2.196263 1.091150 1.770201 2.788089 6 7 8 6 H 0.000000 7 H 2.788094 0.000000 8 H 3.044169 1.757984 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.1582132 19.7641114 19.6840978 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0924182088 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.71D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000440 0.000717 -0.001100 Rot= 1.000000 -0.000060 -0.000000 0.000150 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8552592545 A.U. after 6 cycles NFock= 6 Conv=0.29D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000948352 0.002172621 -0.002405309 2 6 -0.001018023 -0.003476966 0.002437576 3 6 -0.000942733 0.003476982 0.002467580 4 1 0.000970881 -0.002172456 -0.002396204 5 1 -0.000074180 0.000150894 0.000068643 6 1 0.000105889 -0.000113138 -0.000115852 7 1 0.000006548 -0.000151171 0.000100853 8 1 0.000003266 0.000113234 -0.000157288 ------------------------------------------------------------------- Cartesian Forces: Max 0.003476982 RMS 0.001595367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002711369 RMS 0.000800478 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 201 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01200 0.05201 0.05314 0.05418 0.15972 Eigenvalues --- 0.16000 0.16000 0.16000 0.16113 0.16689 Eigenvalues --- 0.28266 0.34625 0.34636 0.34636 0.34636 Eigenvalues --- 0.34648 0.355731000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.04165323D-06 EMin= 1.19963942D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00348362 RMS(Int)= 0.00000970 Iteration 2 RMS(Cart)= 0.00000933 RMS(Int)= 0.00000200 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000200 Iteration 1 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000075 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06345 0.00001 0.00000 -0.00003 -0.00003 2.06342 R2 2.90727 0.00003 0.00000 0.00034 0.00034 2.90760 R3 2.06460 0.00007 0.00000 -0.00005 -0.00005 2.06455 R4 2.06197 -0.00008 0.00000 -0.00001 -0.00001 2.06196 R5 2.06345 0.00001 0.00000 -0.00003 -0.00003 2.06342 R6 2.06460 0.00007 0.00000 -0.00005 -0.00005 2.06456 R7 2.06197 -0.00008 0.00000 -0.00001 -0.00001 2.06196 A1 1.94990 0.00003 0.00000 0.00004 0.00004 1.94994 A2 1.84985 0.00093 0.00000 0.00309 0.00309 1.85295 A3 1.89128 -0.00090 0.00000 -0.00314 -0.00314 1.88814 A4 1.93876 0.00054 0.00000 0.00177 0.00177 1.94053 A5 1.95748 -0.00055 0.00000 -0.00153 -0.00153 1.95594 A6 1.87153 0.00001 0.00000 -0.00009 -0.00009 1.87143 A7 1.94990 0.00003 0.00000 0.00004 0.00004 1.94994 A8 1.93877 0.00054 0.00000 0.00177 0.00177 1.94053 A9 1.95747 -0.00055 0.00000 -0.00153 -0.00153 1.95594 A10 1.84985 0.00093 0.00000 0.00309 0.00309 1.85294 A11 1.89129 -0.00090 0.00000 -0.00314 -0.00314 1.88815 A12 1.87153 0.00001 0.00000 -0.00009 -0.00009 1.87143 D1 1.74532 -0.00271 0.00000 0.00000 0.00000 1.74533 D2 -2.47624 -0.00117 0.00000 0.00509 0.00509 -2.47115 D3 -0.38212 -0.00116 0.00000 0.00515 0.00515 -0.37697 D4 -2.47624 -0.00117 0.00000 0.00509 0.00509 -2.47115 D5 -0.41461 0.00037 0.00000 0.01017 0.01017 -0.40444 D6 1.67950 0.00039 0.00000 0.01024 0.01024 1.68974 D7 -0.38212 -0.00116 0.00000 0.00515 0.00515 -0.37697 D8 1.67950 0.00039 0.00000 0.01024 0.01024 1.68974 D9 -2.50957 0.00040 0.00000 0.01030 0.01030 -2.49927 Item Value Threshold Converged? Maximum Force 0.000131 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.007518 0.001800 NO RMS Displacement 0.003485 0.001200 NO Predicted change in Energy=-3.508473D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.133114 -0.770178 0.328948 2 6 0 0.004350 0.004497 1.086085 3 6 0 1.433046 -0.004496 1.657183 4 1 0 2.054544 0.770179 1.203430 5 1 0 -0.733762 -0.197788 1.865740 6 1 0 -0.252604 0.966385 0.639606 7 1 0 1.430340 0.197789 2.730805 8 1 0 1.926961 -0.966385 1.510854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091913 0.000000 3 C 2.191651 1.538638 0.000000 4 H 2.814830 2.191652 1.091913 0.000000 5 H 1.746464 1.092515 2.185386 3.024941 0.000000 6 H 1.768173 1.091145 2.195333 2.383134 1.757901 7 H 3.024941 2.185387 1.092516 1.746464 2.363929 8 H 2.383130 2.195330 1.091144 1.768175 2.792155 6 7 8 6 H 0.000000 7 H 2.792159 0.000000 8 H 3.040588 1.757901 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.1644188 19.7535593 19.6861751 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0902326810 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.71D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000464 -0.000767 0.001162 Rot= 1.000000 0.000064 0.000000 -0.000160 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8552627722 A.U. after 6 cycles NFock= 6 Conv=0.44D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000868049 0.001932875 -0.002135382 2 6 -0.000875252 -0.002947225 0.002133047 3 6 -0.000836258 0.002947228 0.002148558 4 1 0.000843017 -0.001932701 -0.002145288 5 1 0.000000635 0.000000035 0.000001032 6 1 0.000001675 0.000000227 -0.000000444 7 1 -0.000001065 -0.000000293 0.000000294 8 1 -0.000000802 -0.000000146 -0.000001816 ------------------------------------------------------------------- Cartesian Forces: Max 0.002947228 RMS 0.001385964 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002379021 RMS 0.000699969 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 201 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.52D-06 DEPred=-3.51D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.40D-02 DXNew= 5.0454D-01 7.1864D-02 Trust test= 1.00D+00 RLast= 2.40D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01196 0.05218 0.05313 0.05400 0.15971 Eigenvalues --- 0.16000 0.16000 0.16000 0.16112 0.16688 Eigenvalues --- 0.28267 0.34625 0.34636 0.34636 0.34636 Eigenvalues --- 0.34648 0.355721000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.19633478D-02 Quartic linear search produced a step of 0.00212. Iteration 1 RMS(Cart)= 0.00001574 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06342 0.00000 -0.00000 0.00000 0.00000 2.06342 R2 2.90760 -0.00000 0.00000 -0.00000 -0.00000 2.90760 R3 2.06455 0.00000 -0.00000 0.00000 0.00000 2.06456 R4 2.06196 -0.00000 -0.00000 0.00000 0.00000 2.06196 R5 2.06342 0.00000 -0.00000 0.00000 0.00000 2.06342 R6 2.06456 0.00000 -0.00000 0.00000 0.00000 2.06456 R7 2.06196 -0.00000 -0.00000 0.00000 0.00000 2.06196 A1 1.94994 -0.00001 0.00000 -0.00002 -0.00002 1.94991 A2 1.85295 0.00081 0.00001 0.00001 0.00001 1.85296 A3 1.88814 -0.00077 -0.00001 0.00001 0.00000 1.88814 A4 1.94053 0.00043 0.00000 -0.00000 0.00000 1.94053 A5 1.95594 -0.00043 -0.00000 -0.00000 -0.00001 1.95593 A6 1.87143 0.00001 -0.00000 0.00002 0.00001 1.87145 A7 1.94994 -0.00001 0.00000 -0.00002 -0.00002 1.94991 A8 1.94053 0.00043 0.00000 -0.00000 0.00000 1.94054 A9 1.95594 -0.00043 -0.00000 -0.00000 -0.00001 1.95593 A10 1.85294 0.00081 0.00001 0.00001 0.00001 1.85296 A11 1.88815 -0.00077 -0.00001 0.00001 0.00000 1.88815 A12 1.87143 0.00001 -0.00000 0.00002 0.00001 1.87145 D1 1.74533 -0.00238 0.00000 0.00000 0.00000 1.74533 D2 -2.47115 -0.00108 0.00001 -0.00001 0.00001 -2.47114 D3 -0.37697 -0.00107 0.00001 0.00001 0.00002 -0.37695 D4 -2.47115 -0.00108 0.00001 -0.00001 0.00001 -2.47114 D5 -0.40444 0.00022 0.00002 -0.00001 0.00001 -0.40443 D6 1.68974 0.00023 0.00002 0.00000 0.00002 1.68976 D7 -0.37697 -0.00107 0.00001 0.00001 0.00002 -0.37695 D8 1.68974 0.00023 0.00002 0.00000 0.00002 1.68976 D9 -2.49927 0.00024 0.00002 0.00002 0.00004 -2.49923 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000039 0.001800 YES RMS Displacement 0.000016 0.001200 YES Predicted change in Energy=-7.076267D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0919 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5386 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0925 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0911 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0919 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0925 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0911 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.7232 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.1659 -DE/DX = 0.0008 ! ! A3 A(1,2,6) 108.1826 -DE/DX = -0.0008 ! ! A4 A(3,2,5) 111.1844 -DE/DX = 0.0004 ! ! A5 A(3,2,6) 112.0672 -DE/DX = -0.0004 ! ! A6 A(5,2,6) 107.2253 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.7232 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.1844 -DE/DX = 0.0004 ! ! A9 A(2,3,8) 112.067 -DE/DX = -0.0004 ! ! A10 A(4,3,7) 106.1659 -DE/DX = 0.0008 ! ! A11 A(4,3,8) 108.1828 -DE/DX = -0.0008 ! ! A12 A(7,3,8) 107.2253 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 99.9998 -DE/DX = -0.0024 ! ! D2 D(1,2,3,7) -141.5864 -DE/DX = -0.0011 ! ! D3 D(1,2,3,8) -21.599 -DE/DX = -0.0011 ! ! D4 D(5,2,3,4) -141.5864 -DE/DX = -0.0011 ! ! D5 D(5,2,3,7) -23.1725 -DE/DX = 0.0002 ! ! D6 D(5,2,3,8) 96.8148 -DE/DX = 0.0002 ! ! D7 D(6,2,3,4) -21.5989 -DE/DX = -0.0011 ! ! D8 D(6,2,3,7) 96.8149 -DE/DX = 0.0002 ! ! D9 D(6,2,3,8) -143.1978 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00078810 RMS(Int)= 0.00126446 Iteration 2 RMS(Cart)= 0.00000124 RMS(Int)= 0.00126446 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126446 Iteration 1 RMS(Cart)= 0.00046303 RMS(Int)= 0.00074260 Iteration 2 RMS(Cart)= 0.00027206 RMS(Int)= 0.00082771 Iteration 3 RMS(Cart)= 0.00015984 RMS(Int)= 0.00094247 Iteration 4 RMS(Cart)= 0.00009390 RMS(Int)= 0.00102498 Iteration 5 RMS(Cart)= 0.00005516 RMS(Int)= 0.00107739 Iteration 6 RMS(Cart)= 0.00003240 RMS(Int)= 0.00110934 Iteration 7 RMS(Cart)= 0.00001904 RMS(Int)= 0.00112846 Iteration 8 RMS(Cart)= 0.00001118 RMS(Int)= 0.00113982 Iteration 9 RMS(Cart)= 0.00000657 RMS(Int)= 0.00114653 Iteration 10 RMS(Cart)= 0.00000386 RMS(Int)= 0.00115048 Iteration 11 RMS(Cart)= 0.00000227 RMS(Int)= 0.00115281 Iteration 12 RMS(Cart)= 0.00000133 RMS(Int)= 0.00115418 Iteration 13 RMS(Cart)= 0.00000078 RMS(Int)= 0.00115498 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.134699 -0.771832 0.330754 2 6 0 0.004775 0.005267 1.085035 3 6 0 1.433461 -0.005267 1.656129 4 1 0 2.054447 0.771833 1.205831 5 1 0 -0.732240 -0.197144 1.865694 6 1 0 -0.252966 0.967102 0.638896 7 1 0 1.429269 0.197145 2.729723 8 1 0 1.927713 -0.967103 1.510589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091914 0.000000 3 C 2.191659 1.538636 0.000000 4 H 2.817982 2.191659 1.091914 0.000000 5 H 1.744523 1.092516 2.184261 3.023237 0.000000 6 H 1.769980 1.091145 2.196429 2.384052 1.757898 7 H 3.023237 2.184261 1.092516 1.744524 2.360959 8 H 2.384048 2.196426 1.091145 1.769983 2.791825 6 7 8 6 H 0.000000 7 H 2.791829 0.000000 8 H 3.042427 1.757898 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.1660556 19.7594336 19.6804329 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0903795569 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.71D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000442 0.000713 -0.001104 Rot= 1.000000 -0.000060 -0.000000 0.000149 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8552092705 A.U. after 6 cycles NFock= 6 Conv=0.29D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000941058 0.002137215 -0.002387345 2 6 -0.001010293 -0.003421842 0.002420451 3 6 -0.000936528 0.003421860 0.002449852 4 1 0.000963787 -0.002137067 -0.002378159 5 1 -0.000073794 0.000151470 0.000067924 6 1 0.000105620 -0.000113853 -0.000115777 7 1 0.000006750 -0.000151727 0.000100071 8 1 0.000003400 0.000113944 -0.000157017 ------------------------------------------------------------------- Cartesian Forces: Max 0.003421860 RMS 0.001576148 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002681647 RMS 0.000791742 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 202 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01196 0.05201 0.05313 0.05416 0.15972 Eigenvalues --- 0.16000 0.16000 0.16000 0.16112 0.16688 Eigenvalues --- 0.28267 0.34625 0.34636 0.34636 0.34636 Eigenvalues --- 0.34648 0.355721000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.07715195D-06 EMin= 1.19614711D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00349882 RMS(Int)= 0.00000978 Iteration 2 RMS(Cart)= 0.00000941 RMS(Int)= 0.00000201 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000201 Iteration 1 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000075 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06342 0.00001 0.00000 -0.00003 -0.00003 2.06339 R2 2.90760 0.00003 0.00000 0.00033 0.00033 2.90794 R3 2.06456 0.00007 0.00000 -0.00005 -0.00005 2.06451 R4 2.06197 -0.00008 0.00000 -0.00001 -0.00001 2.06196 R5 2.06342 0.00001 0.00000 -0.00003 -0.00003 2.06339 R6 2.06456 0.00007 0.00000 -0.00005 -0.00005 2.06451 R7 2.06196 -0.00008 0.00000 -0.00001 -0.00001 2.06196 A1 1.94995 0.00003 0.00000 0.00004 0.00004 1.94999 A2 1.84999 0.00092 0.00000 0.00311 0.00310 1.85309 A3 1.89097 -0.00089 0.00000 -0.00315 -0.00315 1.88781 A4 1.93897 0.00053 0.00000 0.00178 0.00177 1.94074 A5 1.95749 -0.00055 0.00000 -0.00154 -0.00154 1.95595 A6 1.87143 0.00001 0.00000 -0.00009 -0.00009 1.87134 A7 1.94995 0.00003 0.00000 0.00004 0.00004 1.94999 A8 1.93897 0.00053 0.00000 0.00178 0.00177 1.94074 A9 1.95749 -0.00055 0.00000 -0.00154 -0.00154 1.95594 A10 1.84999 0.00092 0.00000 0.00311 0.00310 1.85309 A11 1.89097 -0.00089 0.00000 -0.00315 -0.00315 1.88782 A12 1.87143 0.00001 0.00000 -0.00009 -0.00009 1.87134 D1 1.75405 -0.00268 0.00000 0.00000 0.00000 1.75405 D2 -2.46717 -0.00116 0.00000 0.00511 0.00511 -2.46207 D3 -0.37304 -0.00114 0.00000 0.00517 0.00517 -0.36787 D4 -2.46717 -0.00116 0.00000 0.00511 0.00511 -2.46206 D5 -0.40521 0.00037 0.00000 0.01021 0.01022 -0.39500 D6 1.68892 0.00038 0.00000 0.01028 0.01028 1.69920 D7 -0.37303 -0.00114 0.00000 0.00517 0.00517 -0.36786 D8 1.68893 0.00038 0.00000 0.01028 0.01028 1.69920 D9 -2.50012 0.00040 0.00000 0.01034 0.01034 -2.48978 Item Value Threshold Converged? Maximum Force 0.000131 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.007565 0.001800 NO RMS Displacement 0.003500 0.001200 NO Predicted change in Energy=-3.526397D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.134494 -0.773076 0.332153 2 6 0 0.004242 0.004440 1.086117 3 6 0 1.433102 -0.004439 1.657280 4 1 0 2.053335 0.773077 1.206703 5 1 0 -0.734333 -0.193141 1.866503 6 1 0 -0.251103 0.964765 0.635383 7 1 0 1.430228 0.193141 2.731752 8 1 0 1.928785 -0.964766 1.506760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091898 0.000000 3 C 2.191831 1.538813 0.000000 4 H 2.818160 2.191831 1.091898 0.000000 5 H 1.746529 1.092490 2.185671 3.023244 0.000000 6 H 1.767947 1.091140 2.195491 2.381929 1.757815 7 H 3.023245 2.185671 1.092491 1.746529 2.362878 8 H 2.381926 2.195488 1.091140 1.767950 2.795893 6 7 8 6 H 0.000000 7 H 2.795897 0.000000 8 H 3.038800 1.757816 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.1721962 19.7489071 19.6825653 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0882143708 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.71D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000468 -0.000766 0.001172 Rot= 1.000000 0.000064 0.000000 -0.000160 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8552128061 A.U. after 6 cycles NFock= 6 Conv=0.44D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000859473 0.001897371 -0.002114939 2 6 -0.000866441 -0.002893120 0.002112673 3 6 -0.000828600 0.002893123 0.002127731 4 1 0.000835147 -0.001897213 -0.002124564 5 1 0.000000622 0.000000057 0.000001032 6 1 0.000001683 0.000000232 -0.000000451 7 1 -0.000001070 -0.000000294 0.000000309 8 1 -0.000000812 -0.000000158 -0.000001791 ------------------------------------------------------------------- Cartesian Forces: Max 0.002893123 RMS 0.001366116 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002347603 RMS 0.000690709 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 202 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.54D-06 DEPred=-3.53D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.41D-02 DXNew= 5.0454D-01 7.2163D-02 Trust test= 1.00D+00 RLast= 2.41D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01193 0.05219 0.05312 0.05398 0.15971 Eigenvalues --- 0.16000 0.16000 0.16000 0.16111 0.16686 Eigenvalues --- 0.28268 0.34626 0.34636 0.34636 0.34636 Eigenvalues --- 0.34648 0.355721000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.19287613D-02 Quartic linear search produced a step of 0.00213. Iteration 1 RMS(Cart)= 0.00001567 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06339 0.00000 -0.00000 0.00000 0.00000 2.06339 R2 2.90794 -0.00000 0.00000 -0.00000 -0.00000 2.90793 R3 2.06451 0.00000 -0.00000 0.00000 0.00000 2.06451 R4 2.06196 -0.00000 -0.00000 0.00000 0.00000 2.06196 R5 2.06339 0.00000 -0.00000 0.00000 0.00000 2.06339 R6 2.06451 0.00000 -0.00000 0.00000 0.00000 2.06451 R7 2.06196 -0.00000 -0.00000 0.00000 0.00000 2.06196 A1 1.94999 -0.00001 0.00000 -0.00002 -0.00002 1.94996 A2 1.85309 0.00080 0.00001 0.00001 0.00001 1.85311 A3 1.88781 -0.00076 -0.00001 0.00001 0.00000 1.88782 A4 1.94074 0.00042 0.00000 -0.00000 0.00000 1.94074 A5 1.95595 -0.00042 -0.00000 -0.00000 -0.00001 1.95594 A6 1.87134 0.00001 -0.00000 0.00001 0.00001 1.87135 A7 1.94999 -0.00001 0.00000 -0.00002 -0.00002 1.94996 A8 1.94074 0.00042 0.00000 -0.00000 0.00000 1.94074 A9 1.95594 -0.00042 -0.00000 -0.00000 -0.00001 1.95594 A10 1.85309 0.00080 0.00001 0.00001 0.00001 1.85311 A11 1.88782 -0.00076 -0.00001 0.00001 0.00000 1.88782 A12 1.87134 0.00001 -0.00000 0.00001 0.00001 1.87135 D1 1.75405 -0.00235 0.00000 0.00000 0.00000 1.75405 D2 -2.46207 -0.00107 0.00001 -0.00001 0.00001 -2.46206 D3 -0.36787 -0.00105 0.00001 0.00001 0.00002 -0.36784 D4 -2.46206 -0.00107 0.00001 -0.00001 0.00001 -2.46206 D5 -0.39500 0.00021 0.00002 -0.00001 0.00001 -0.39499 D6 1.69920 0.00023 0.00002 0.00000 0.00002 1.69923 D7 -0.36786 -0.00105 0.00001 0.00001 0.00002 -0.36784 D8 1.69920 0.00023 0.00002 0.00000 0.00002 1.69923 D9 -2.48978 0.00024 0.00002 0.00002 0.00004 -2.48974 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000038 0.001800 YES RMS Displacement 0.000016 0.001200 YES Predicted change in Energy=-6.976414D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0919 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5388 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0925 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0911 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0919 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0925 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0911 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.7261 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.1744 -DE/DX = 0.0008 ! ! A3 A(1,2,6) 108.1638 -DE/DX = -0.0008 ! ! A4 A(3,2,5) 111.1962 -DE/DX = 0.0004 ! ! A5 A(3,2,6) 112.0676 -DE/DX = -0.0004 ! ! A6 A(5,2,6) 107.2198 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.7261 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.1962 -DE/DX = 0.0004 ! ! A9 A(2,3,8) 112.0674 -DE/DX = -0.0004 ! ! A10 A(4,3,7) 106.1744 -DE/DX = 0.0008 ! ! A11 A(4,3,8) 108.164 -DE/DX = -0.0008 ! ! A12 A(7,3,8) 107.2199 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 100.4998 -DE/DX = -0.0023 ! ! D2 D(1,2,3,7) -141.066 -DE/DX = -0.0011 ! ! D3 D(1,2,3,8) -21.0771 -DE/DX = -0.0011 ! ! D4 D(5,2,3,4) -141.0659 -DE/DX = -0.0011 ! ! D5 D(5,2,3,7) -22.6317 -DE/DX = 0.0002 ! ! D6 D(5,2,3,8) 97.3571 -DE/DX = 0.0002 ! ! D7 D(6,2,3,4) -21.077 -DE/DX = -0.0011 ! ! D8 D(6,2,3,7) 97.3572 -DE/DX = 0.0002 ! ! D9 D(6,2,3,8) -142.6539 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00078885 RMS(Int)= 0.00126443 Iteration 2 RMS(Cart)= 0.00000124 RMS(Int)= 0.00126443 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126443 Iteration 1 RMS(Cart)= 0.00046345 RMS(Int)= 0.00074257 Iteration 2 RMS(Cart)= 0.00027230 RMS(Int)= 0.00082767 Iteration 3 RMS(Cart)= 0.00015997 RMS(Int)= 0.00094242 Iteration 4 RMS(Cart)= 0.00009398 RMS(Int)= 0.00102492 Iteration 5 RMS(Cart)= 0.00005520 RMS(Int)= 0.00107733 Iteration 6 RMS(Cart)= 0.00003243 RMS(Int)= 0.00110927 Iteration 7 RMS(Cart)= 0.00001905 RMS(Int)= 0.00112839 Iteration 8 RMS(Cart)= 0.00001119 RMS(Int)= 0.00113974 Iteration 9 RMS(Cart)= 0.00000657 RMS(Int)= 0.00114645 Iteration 10 RMS(Cart)= 0.00000386 RMS(Int)= 0.00115040 Iteration 11 RMS(Cart)= 0.00000227 RMS(Int)= 0.00115273 Iteration 12 RMS(Cart)= 0.00000133 RMS(Int)= 0.00115409 Iteration 13 RMS(Cart)= 0.00000078 RMS(Int)= 0.00115490 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.136080 -0.774721 0.333967 2 6 0 0.004670 0.005207 1.085063 3 6 0 1.433519 -0.005206 1.656222 4 1 0 2.053233 0.774722 1.209111 5 1 0 -0.732805 -0.192499 1.866458 6 1 0 -0.251471 0.965480 0.634669 7 1 0 1.429152 0.192500 2.730666 8 1 0 1.929544 -0.965481 1.506496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091899 0.000000 3 C 2.191838 1.538812 0.000000 4 H 2.821302 2.191838 1.091899 0.000000 5 H 1.744589 1.092491 2.184545 3.021528 0.000000 6 H 1.769756 1.091140 2.196587 2.382862 1.757812 7 H 3.021529 2.184546 1.092491 1.744589 2.359902 8 H 2.382859 2.196584 1.091140 1.769758 2.795563 6 7 8 6 H 0.000000 7 H 2.795567 0.000000 8 H 3.040644 1.757813 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.1738068 19.7547708 19.6768376 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0883607674 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.71D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000443 0.000709 -0.001109 Rot= 1.000000 -0.000059 -0.000000 0.000148 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8551599728 A.U. after 6 cycles NFock= 6 Conv=0.29D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000932999 0.002100537 -0.002367476 2 6 -0.001001772 -0.003364749 0.002401430 3 6 -0.000929590 0.003364771 0.002430207 4 1 0.000955935 -0.002100408 -0.002358208 5 1 -0.000073403 0.000152041 0.000067202 6 1 0.000105351 -0.000114572 -0.000115698 7 1 0.000006950 -0.000152276 0.000099281 8 1 0.000003531 0.000114657 -0.000156738 ------------------------------------------------------------------- Cartesian Forces: Max 0.003364771 RMS 0.001555896 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002650082 RMS 0.000782466 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 203 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01193 0.05201 0.05312 0.05414 0.15972 Eigenvalues --- 0.16000 0.16000 0.16000 0.16112 0.16686 Eigenvalues --- 0.28268 0.34626 0.34636 0.34636 0.34636 Eigenvalues --- 0.34648 0.355721000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.11241815D-06 EMin= 1.19269460D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00351392 RMS(Int)= 0.00000987 Iteration 2 RMS(Cart)= 0.00000949 RMS(Int)= 0.00000203 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000203 Iteration 1 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000075 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06339 0.00001 0.00000 -0.00003 -0.00003 2.06336 R2 2.90793 0.00003 0.00000 0.00033 0.00033 2.90826 R3 2.06451 0.00007 0.00000 -0.00005 -0.00005 2.06446 R4 2.06196 -0.00008 0.00000 -0.00001 -0.00001 2.06195 R5 2.06339 0.00001 0.00000 -0.00003 -0.00003 2.06336 R6 2.06451 0.00007 0.00000 -0.00005 -0.00005 2.06446 R7 2.06196 -0.00008 0.00000 -0.00001 -0.00001 2.06195 A1 1.95000 0.00003 0.00000 0.00004 0.00004 1.95004 A2 1.85014 0.00091 0.00000 0.00312 0.00312 1.85326 A3 1.89064 -0.00088 0.00000 -0.00316 -0.00316 1.88748 A4 1.93917 0.00053 0.00000 0.00178 0.00178 1.94095 A5 1.95750 -0.00054 0.00000 -0.00155 -0.00155 1.95595 A6 1.87133 0.00001 0.00000 -0.00009 -0.00009 1.87124 A7 1.95000 0.00003 0.00000 0.00004 0.00004 1.95004 A8 1.93917 0.00053 0.00000 0.00178 0.00178 1.94095 A9 1.95749 -0.00054 0.00000 -0.00155 -0.00155 1.95595 A10 1.85014 0.00091 0.00000 0.00312 0.00312 1.85326 A11 1.89064 -0.00088 0.00000 -0.00316 -0.00316 1.88748 A12 1.87134 0.00001 0.00000 -0.00009 -0.00009 1.87125 D1 1.76278 -0.00265 0.00000 0.00000 0.00000 1.76278 D2 -2.45809 -0.00114 0.00000 0.00513 0.00513 -2.45296 D3 -0.36393 -0.00113 0.00000 0.00519 0.00519 -0.35873 D4 -2.45809 -0.00114 0.00000 0.00513 0.00513 -2.45296 D5 -0.39577 0.00037 0.00000 0.01026 0.01026 -0.38552 D6 1.69839 0.00038 0.00000 0.01032 0.01032 1.70871 D7 -0.36393 -0.00113 0.00000 0.00519 0.00519 -0.35873 D8 1.69839 0.00038 0.00000 0.01032 0.01032 1.70871 D9 -2.49063 0.00039 0.00000 0.01039 0.01038 -2.48025 Item Value Threshold Converged? Maximum Force 0.000131 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.007612 0.001800 NO RMS Displacement 0.003515 0.001200 NO Predicted change in Energy=-3.544214D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.135876 -0.775963 0.335376 2 6 0 0.004134 0.004381 1.086154 3 6 0 1.433155 -0.004380 1.657382 4 1 0 2.052114 0.775964 1.209990 5 1 0 -0.734902 -0.188472 1.867251 6 1 0 -0.249596 0.963117 0.631154 7 1 0 1.430124 0.188472 2.732687 8 1 0 1.930608 -0.963118 1.502657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091882 0.000000 3 C 2.192008 1.538987 0.000000 4 H 2.821476 2.192008 1.091883 0.000000 5 H 1.746603 1.092465 2.185957 3.021521 0.000000 6 H 1.767715 1.091136 2.195642 2.380745 1.757730 7 H 3.021521 2.185957 1.092465 1.746603 2.361865 8 H 2.380741 2.195639 1.091136 1.767717 2.799635 6 7 8 6 H 0.000000 7 H 2.799638 0.000000 8 H 3.036970 1.757731 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.1798769 19.7442744 19.6790279 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0862177986 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.71D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000472 -0.000765 0.001182 Rot= 1.000000 0.000064 0.000000 -0.000160 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8551635262 A.U. after 6 cycles NFock= 6 Conv=0.44D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000850124 0.001860626 -0.002092592 2 6 -0.000856853 -0.002837120 0.002090398 3 6 -0.000820195 0.002837125 0.002104992 4 1 0.000826524 -0.001860484 -0.002101931 5 1 0.000000607 0.000000081 0.000001032 6 1 0.000001690 0.000000237 -0.000000457 7 1 -0.000001074 -0.000000294 0.000000323 8 1 -0.000000823 -0.000000170 -0.000001764 ------------------------------------------------------------------- Cartesian Forces: Max 0.002837125 RMS 0.001345246 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002314352 RMS 0.000680911 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 203 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.55D-06 DEPred=-3.54D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.42D-02 DXNew= 5.0454D-01 7.2460D-02 Trust test= 1.00D+00 RLast= 2.42D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01189 0.05219 0.05311 0.05396 0.15971 Eigenvalues --- 0.16000 0.16000 0.16000 0.16110 0.16685 Eigenvalues --- 0.28268 0.34626 0.34636 0.34636 0.34636 Eigenvalues --- 0.34648 0.355711000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.18945955D-02 Quartic linear search produced a step of 0.00215. Iteration 1 RMS(Cart)= 0.00001559 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06336 0.00000 -0.00000 0.00000 0.00000 2.06336 R2 2.90826 -0.00000 0.00000 -0.00000 -0.00000 2.90826 R3 2.06446 0.00000 -0.00000 0.00000 0.00000 2.06446 R4 2.06195 -0.00000 -0.00000 0.00000 0.00000 2.06195 R5 2.06336 0.00000 -0.00000 0.00000 0.00000 2.06336 R6 2.06446 0.00000 -0.00000 0.00000 0.00000 2.06446 R7 2.06195 -0.00000 -0.00000 0.00000 0.00000 2.06195 A1 1.95004 -0.00001 0.00000 -0.00002 -0.00002 1.95001 A2 1.85326 0.00079 0.00001 0.00001 0.00001 1.85327 A3 1.88748 -0.00075 -0.00001 0.00001 0.00000 1.88748 A4 1.94095 0.00042 0.00000 -0.00000 0.00000 1.94095 A5 1.95595 -0.00041 -0.00000 -0.00000 -0.00001 1.95594 A6 1.87124 0.00001 -0.00000 0.00001 0.00001 1.87126 A7 1.95004 -0.00001 0.00000 -0.00002 -0.00002 1.95001 A8 1.94095 0.00042 0.00000 -0.00000 0.00000 1.94095 A9 1.95595 -0.00041 -0.00000 -0.00000 -0.00001 1.95594 A10 1.85326 0.00079 0.00001 0.00001 0.00001 1.85327 A11 1.88748 -0.00075 -0.00001 0.00001 0.00000 1.88748 A12 1.87125 0.00001 -0.00000 0.00001 0.00001 1.87126 D1 1.76278 -0.00231 0.00000 0.00000 0.00000 1.76278 D2 -2.45296 -0.00105 0.00001 -0.00001 0.00001 -2.45296 D3 -0.35873 -0.00104 0.00001 0.00001 0.00002 -0.35871 D4 -2.45296 -0.00105 0.00001 -0.00001 0.00001 -2.45295 D5 -0.38552 0.00021 0.00002 -0.00001 0.00001 -0.38551 D6 1.70871 0.00022 0.00002 0.00000 0.00002 1.70874 D7 -0.35873 -0.00104 0.00001 0.00001 0.00002 -0.35871 D8 1.70871 0.00022 0.00002 0.00000 0.00002 1.70874 D9 -2.48025 0.00024 0.00002 0.00002 0.00004 -2.48021 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000038 0.001800 YES RMS Displacement 0.000016 0.001200 YES Predicted change in Energy=-6.871441D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0919 -DE/DX = 0.0 ! ! R2 R(2,3) 1.539 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0925 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0911 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0919 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0925 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0911 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.7288 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.1838 -DE/DX = 0.0008 ! ! A3 A(1,2,6) 108.1444 -DE/DX = -0.0007 ! ! A4 A(3,2,5) 111.2083 -DE/DX = 0.0004 ! ! A5 A(3,2,6) 112.0676 -DE/DX = -0.0004 ! ! A6 A(5,2,6) 107.2144 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.7288 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.2084 -DE/DX = 0.0004 ! ! A9 A(2,3,8) 112.0674 -DE/DX = -0.0004 ! ! A10 A(4,3,7) 106.1837 -DE/DX = 0.0008 ! ! A11 A(4,3,8) 108.1446 -DE/DX = -0.0007 ! ! A12 A(7,3,8) 107.2144 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 100.9998 -DE/DX = -0.0023 ! ! D2 D(1,2,3,7) -140.5443 -DE/DX = -0.0011 ! ! D3 D(1,2,3,8) -20.554 -DE/DX = -0.001 ! ! D4 D(5,2,3,4) -140.5443 -DE/DX = -0.0011 ! ! D5 D(5,2,3,7) -22.0884 -DE/DX = 0.0002 ! ! D6 D(5,2,3,8) 97.9019 -DE/DX = 0.0002 ! ! D7 D(6,2,3,4) -20.5539 -DE/DX = -0.001 ! ! D8 D(6,2,3,7) 97.902 -DE/DX = 0.0002 ! ! D9 D(6,2,3,8) -142.1077 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00078960 RMS(Int)= 0.00126441 Iteration 2 RMS(Cart)= 0.00000124 RMS(Int)= 0.00126441 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126441 Iteration 1 RMS(Cart)= 0.00046388 RMS(Int)= 0.00074253 Iteration 2 RMS(Cart)= 0.00027254 RMS(Int)= 0.00082763 Iteration 3 RMS(Cart)= 0.00016011 RMS(Int)= 0.00094237 Iteration 4 RMS(Cart)= 0.00009405 RMS(Int)= 0.00102486 Iteration 5 RMS(Cart)= 0.00005525 RMS(Int)= 0.00107727 Iteration 6 RMS(Cart)= 0.00003245 RMS(Int)= 0.00110920 Iteration 7 RMS(Cart)= 0.00001906 RMS(Int)= 0.00112832 Iteration 8 RMS(Cart)= 0.00001120 RMS(Int)= 0.00113966 Iteration 9 RMS(Cart)= 0.00000658 RMS(Int)= 0.00114637 Iteration 10 RMS(Cart)= 0.00000386 RMS(Int)= 0.00115032 Iteration 11 RMS(Cart)= 0.00000227 RMS(Int)= 0.00115265 Iteration 12 RMS(Cart)= 0.00000133 RMS(Int)= 0.00115401 Iteration 13 RMS(Cart)= 0.00000078 RMS(Int)= 0.00115482 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.137463 -0.777600 0.337198 2 6 0 0.004562 0.005143 1.085096 3 6 0 1.433573 -0.005143 1.656321 4 1 0 2.052008 0.777601 1.212404 5 1 0 -0.733369 -0.187834 1.867207 6 1 0 -0.249969 0.963828 0.630435 7 1 0 1.429044 0.187835 2.731598 8 1 0 1.931374 -0.963829 1.502393 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091883 0.000000 3 C 2.192015 1.538985 0.000000 4 H 2.824609 2.192015 1.091884 0.000000 5 H 1.744665 1.092465 2.184831 3.019794 0.000000 6 H 1.769524 1.091137 2.196738 2.381693 1.757728 7 H 3.019794 2.184832 1.092466 1.744665 2.358882 8 H 2.381690 2.196735 1.091136 1.769526 2.799305 6 7 8 6 H 0.000000 7 H 2.799309 0.000000 8 H 3.038820 1.757728 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.1814602 19.7501271 19.6733150 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0863636094 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.70D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000445 0.000705 -0.001113 Rot= 1.000000 -0.000059 -0.000000 0.000147 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8551114000 A.U. after 6 cycles NFock= 6 Conv=0.29D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000924173 0.002062621 -0.002345694 2 6 -0.000992460 -0.003305742 0.002380506 3 6 -0.000921915 0.003305766 0.002408637 4 1 0.000947321 -0.002062511 -0.002336344 5 1 -0.000073005 0.000152606 0.000066475 6 1 0.000105079 -0.000115295 -0.000115612 7 1 0.000007148 -0.000152818 0.000098485 8 1 0.000003659 0.000115373 -0.000156453 ------------------------------------------------------------------- Cartesian Forces: Max 0.003305766 RMS 0.001534622 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002616684 RMS 0.000772655 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 204 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01189 0.05202 0.05311 0.05412 0.15972 Eigenvalues --- 0.16000 0.16000 0.16000 0.16111 0.16685 Eigenvalues --- 0.28268 0.34626 0.34636 0.34636 0.34636 Eigenvalues --- 0.34648 0.355711000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.14741312D-06 EMin= 1.18928422D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00352890 RMS(Int)= 0.00000996 Iteration 2 RMS(Cart)= 0.00000956 RMS(Int)= 0.00000204 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000204 Iteration 1 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000075 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06336 0.00001 0.00000 -0.00003 -0.00003 2.06333 R2 2.90826 0.00003 0.00000 0.00033 0.00033 2.90859 R3 2.06446 0.00007 0.00000 -0.00005 -0.00005 2.06441 R4 2.06195 -0.00008 0.00000 -0.00001 -0.00001 2.06194 R5 2.06336 0.00001 0.00000 -0.00003 -0.00003 2.06333 R6 2.06446 0.00007 0.00000 -0.00005 -0.00005 2.06441 R7 2.06195 -0.00008 0.00000 -0.00001 -0.00001 2.06194 A1 1.95005 0.00003 0.00000 0.00004 0.00004 1.95008 A2 1.85030 0.00090 0.00000 0.00314 0.00313 1.85343 A3 1.89030 -0.00087 0.00000 -0.00317 -0.00318 1.88713 A4 1.93938 0.00052 0.00000 0.00179 0.00178 1.94117 A5 1.95750 -0.00054 0.00000 -0.00155 -0.00155 1.95594 A6 1.87124 0.00001 0.00000 -0.00009 -0.00009 1.87115 A7 1.95005 0.00003 0.00000 0.00004 0.00004 1.95008 A8 1.93938 0.00052 0.00000 0.00179 0.00178 1.94117 A9 1.95749 -0.00054 0.00000 -0.00155 -0.00155 1.95594 A10 1.85030 0.00090 0.00000 0.00314 0.00313 1.85343 A11 1.89031 -0.00087 0.00000 -0.00317 -0.00318 1.88713 A12 1.87124 0.00001 0.00000 -0.00009 -0.00009 1.87115 D1 1.77150 -0.00262 0.00000 0.00000 0.00000 1.77151 D2 -2.44899 -0.00113 0.00000 0.00515 0.00515 -2.44384 D3 -0.35480 -0.00111 0.00000 0.00521 0.00521 -0.34958 D4 -2.44899 -0.00113 0.00000 0.00515 0.00515 -2.44383 D5 -0.38629 0.00037 0.00000 0.01030 0.01030 -0.37599 D6 1.70790 0.00038 0.00000 0.01036 0.01036 1.71826 D7 -0.35479 -0.00111 0.00000 0.00521 0.00521 -0.34958 D8 1.70790 0.00038 0.00000 0.01036 0.01036 1.71826 D9 -2.48110 0.00039 0.00000 0.01043 0.01042 -2.47067 Item Value Threshold Converged? Maximum Force 0.000130 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.007658 0.001800 NO RMS Displacement 0.003530 0.001200 NO Predicted change in Energy=-3.561905D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.137258 -0.778840 0.338617 2 6 0 0.004024 0.004319 1.086197 3 6 0 1.433205 -0.004318 1.657489 4 1 0 2.050881 0.778841 1.213291 5 1 0 -0.735470 -0.183782 1.867984 6 1 0 -0.248081 0.961438 0.626919 7 1 0 1.430030 0.183783 2.733609 8 1 0 1.932431 -0.961439 1.498545 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091867 0.000000 3 C 2.192182 1.539158 0.000000 4 H 2.824779 2.192182 1.091867 0.000000 5 H 1.746687 1.092439 2.186244 3.019771 0.000000 6 H 1.767475 1.091133 2.195788 2.379580 1.757646 7 H 3.019771 2.186245 1.092440 1.746687 2.360889 8 H 2.379577 2.195785 1.091133 1.767478 2.803378 6 7 8 6 H 0.000000 7 H 2.803382 0.000000 8 H 3.035099 1.757647 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.1874547 19.7396652 19.6755659 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0842447430 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.70D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000476 -0.000763 0.001191 Rot= 1.000000 0.000064 0.000000 -0.000159 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8551149711 A.U. after 6 cycles NFock= 6 Conv=0.44D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000840003 0.001822675 -0.002068339 2 6 -0.000846486 -0.002779282 0.002066218 3 6 -0.000811041 0.002779287 0.002080336 4 1 0.000817147 -0.001822550 -0.002077384 5 1 0.000000591 0.000000105 0.000001031 6 1 0.000001697 0.000000243 -0.000000464 7 1 -0.000001077 -0.000000295 0.000000336 8 1 -0.000000834 -0.000000182 -0.000001735 ------------------------------------------------------------------- Cartesian Forces: Max 0.002779287 RMS 0.001323363 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002279282 RMS 0.000670578 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 204 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.57D-06 DEPred=-3.56D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.43D-02 DXNew= 5.0454D-01 7.2755D-02 Trust test= 1.00D+00 RLast= 2.43D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01186 0.05219 0.05309 0.05394 0.15971 Eigenvalues --- 0.16000 0.16000 0.16000 0.16109 0.16683 Eigenvalues --- 0.28269 0.34626 0.34636 0.34636 0.34636 Eigenvalues --- 0.34648 0.355711000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.18608750D-02 Quartic linear search produced a step of 0.00216. Iteration 1 RMS(Cart)= 0.00001550 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06333 0.00000 -0.00000 0.00000 0.00000 2.06333 R2 2.90859 -0.00000 0.00000 -0.00000 -0.00000 2.90858 R3 2.06441 0.00000 -0.00000 0.00000 0.00000 2.06441 R4 2.06194 -0.00000 -0.00000 0.00000 0.00000 2.06194 R5 2.06333 0.00000 -0.00000 0.00000 0.00000 2.06333 R6 2.06441 0.00000 -0.00000 0.00000 0.00000 2.06441 R7 2.06194 -0.00000 -0.00000 0.00000 0.00000 2.06194 A1 1.95008 -0.00001 0.00000 -0.00002 -0.00002 1.95006 A2 1.85343 0.00078 0.00001 0.00001 0.00001 1.85345 A3 1.88713 -0.00074 -0.00001 0.00001 0.00000 1.88713 A4 1.94117 0.00041 0.00000 -0.00000 0.00000 1.94117 A5 1.95594 -0.00041 -0.00000 -0.00000 -0.00001 1.95594 A6 1.87115 0.00001 -0.00000 0.00001 0.00001 1.87116 A7 1.95008 -0.00001 0.00000 -0.00002 -0.00002 1.95006 A8 1.94117 0.00041 0.00000 -0.00000 0.00000 1.94117 A9 1.95594 -0.00041 -0.00000 -0.00000 -0.00001 1.95593 A10 1.85343 0.00078 0.00001 0.00001 0.00001 1.85345 A11 1.88713 -0.00074 -0.00001 0.00001 0.00000 1.88713 A12 1.87115 0.00001 -0.00000 0.00001 0.00001 1.87117 D1 1.77151 -0.00228 0.00000 0.00000 0.00000 1.77151 D2 -2.44384 -0.00104 0.00001 -0.00001 0.00001 -2.44383 D3 -0.34958 -0.00102 0.00001 0.00001 0.00002 -0.34956 D4 -2.44383 -0.00104 0.00001 -0.00001 0.00001 -2.44383 D5 -0.37599 0.00021 0.00002 -0.00001 0.00001 -0.37598 D6 1.71826 0.00022 0.00002 0.00000 0.00002 1.71829 D7 -0.34958 -0.00102 0.00001 0.00001 0.00002 -0.34956 D8 1.71826 0.00022 0.00002 0.00000 0.00003 1.71829 D9 -2.47067 0.00023 0.00002 0.00002 0.00004 -2.47063 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000038 0.001800 YES RMS Displacement 0.000015 0.001200 YES Predicted change in Energy=-6.761393D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0919 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5392 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0924 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0911 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0919 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0924 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0911 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.7315 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.194 -DE/DX = 0.0008 ! ! A3 A(1,2,6) 108.1243 -DE/DX = -0.0007 ! ! A4 A(3,2,5) 111.2207 -DE/DX = 0.0004 ! ! A5 A(3,2,6) 112.0673 -DE/DX = -0.0004 ! ! A6 A(5,2,6) 107.209 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.7315 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.2207 -DE/DX = 0.0004 ! ! A9 A(2,3,8) 112.0671 -DE/DX = -0.0004 ! ! A10 A(4,3,7) 106.1939 -DE/DX = 0.0008 ! ! A11 A(4,3,8) 108.1245 -DE/DX = -0.0007 ! ! A12 A(7,3,8) 107.2091 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 101.4998 -DE/DX = -0.0023 ! ! D2 D(1,2,3,7) -140.0215 -DE/DX = -0.001 ! ! D3 D(1,2,3,8) -20.0297 -DE/DX = -0.001 ! ! D4 D(5,2,3,4) -140.0214 -DE/DX = -0.001 ! ! D5 D(5,2,3,7) -21.5427 -DE/DX = 0.0002 ! ! D6 D(5,2,3,8) 98.4491 -DE/DX = 0.0002 ! ! D7 D(6,2,3,4) -20.0295 -DE/DX = -0.001 ! ! D8 D(6,2,3,7) 98.4492 -DE/DX = 0.0002 ! ! D9 D(6,2,3,8) -141.559 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00079034 RMS(Int)= 0.00126439 Iteration 2 RMS(Cart)= 0.00000124 RMS(Int)= 0.00126439 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126439 Iteration 1 RMS(Cart)= 0.00046430 RMS(Int)= 0.00074250 Iteration 2 RMS(Cart)= 0.00027278 RMS(Int)= 0.00082760 Iteration 3 RMS(Cart)= 0.00016024 RMS(Int)= 0.00094233 Iteration 4 RMS(Cart)= 0.00009413 RMS(Int)= 0.00102481 Iteration 5 RMS(Cart)= 0.00005529 RMS(Int)= 0.00107720 Iteration 6 RMS(Cart)= 0.00003248 RMS(Int)= 0.00110913 Iteration 7 RMS(Cart)= 0.00001908 RMS(Int)= 0.00112825 Iteration 8 RMS(Cart)= 0.00001120 RMS(Int)= 0.00113959 Iteration 9 RMS(Cart)= 0.00000658 RMS(Int)= 0.00114629 Iteration 10 RMS(Cart)= 0.00000387 RMS(Int)= 0.00115024 Iteration 11 RMS(Cart)= 0.00000227 RMS(Int)= 0.00115257 Iteration 12 RMS(Cart)= 0.00000133 RMS(Int)= 0.00115394 Iteration 13 RMS(Cart)= 0.00000078 RMS(Int)= 0.00115474 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.138846 -0.780468 0.340447 2 6 0 0.004454 0.005077 1.085135 3 6 0 1.433625 -0.005076 1.656424 4 1 0 2.050770 0.780469 1.215712 5 1 0 -0.733930 -0.183148 1.867941 6 1 0 -0.248460 0.962146 0.626195 7 1 0 1.428945 0.183149 2.732516 8 1 0 1.933203 -0.962147 1.498281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091868 0.000000 3 C 2.192189 1.539157 0.000000 4 H 2.827903 2.192189 1.091868 0.000000 5 H 1.744750 1.092440 2.185119 3.018032 0.000000 6 H 1.769285 1.091133 2.196884 2.380545 1.757644 7 H 3.018032 2.185119 1.092440 1.744750 2.357900 8 H 2.380541 2.196881 1.091133 1.769288 2.803050 6 7 8 6 H 0.000000 7 H 2.803053 0.000000 8 H 3.036954 1.757644 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.1890096 19.7455065 19.6698681 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0843898749 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.70D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000447 0.000702 -0.001117 Rot= 1.000000 -0.000059 -0.000000 0.000147 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8550635904 A.U. after 6 cycles NFock= 6 Conv=0.29D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000914579 0.002023503 -0.002321996 2 6 -0.000982355 -0.003244873 0.002357675 3 6 -0.000913497 0.003244901 0.002385139 4 1 0.000937943 -0.002023412 -0.002312563 5 1 -0.000072602 0.000153165 0.000065746 6 1 0.000104806 -0.000116022 -0.000115521 7 1 0.000007343 -0.000153353 0.000097682 8 1 0.000003784 0.000116092 -0.000156162 ------------------------------------------------------------------- Cartesian Forces: Max 0.003244901 RMS 0.001512338 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002581466 RMS 0.000762312 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 205 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01186 0.05202 0.05309 0.05410 0.15972 Eigenvalues --- 0.16000 0.16000 0.16000 0.16110 0.16683 Eigenvalues --- 0.28269 0.34626 0.34636 0.34636 0.34636 Eigenvalues --- 0.34648 0.355711000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.18210005D-06 EMin= 1.18591842D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00354377 RMS(Int)= 0.00001004 Iteration 2 RMS(Cart)= 0.00000964 RMS(Int)= 0.00000206 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000206 Iteration 1 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000075 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06333 0.00001 0.00000 -0.00003 -0.00003 2.06330 R2 2.90858 0.00003 0.00000 0.00032 0.00032 2.90891 R3 2.06441 0.00007 0.00000 -0.00005 -0.00005 2.06436 R4 2.06194 -0.00008 0.00000 -0.00001 -0.00001 2.06194 R5 2.06333 0.00001 0.00000 -0.00003 -0.00003 2.06330 R6 2.06441 0.00007 0.00000 -0.00005 -0.00005 2.06436 R7 2.06194 -0.00008 0.00000 -0.00001 -0.00001 2.06194 A1 1.95009 0.00003 0.00000 0.00004 0.00003 1.95013 A2 1.85048 0.00089 0.00000 0.00315 0.00315 1.85363 A3 1.88995 -0.00086 0.00000 -0.00319 -0.00319 1.88676 A4 1.93960 0.00051 0.00000 0.00179 0.00179 1.94139 A5 1.95749 -0.00053 0.00000 -0.00156 -0.00156 1.95593 A6 1.87115 0.00001 0.00000 -0.00009 -0.00009 1.87106 A7 1.95009 0.00003 0.00000 0.00004 0.00003 1.95013 A8 1.93960 0.00051 0.00000 0.00179 0.00179 1.94139 A9 1.95749 -0.00053 0.00000 -0.00156 -0.00156 1.95593 A10 1.85048 0.00089 0.00000 0.00315 0.00315 1.85363 A11 1.88996 -0.00086 0.00000 -0.00319 -0.00319 1.88677 A12 1.87115 0.00001 0.00000 -0.00009 -0.00009 1.87106 D1 1.78023 -0.00258 0.00000 0.00000 0.00000 1.78023 D2 -2.43986 -0.00111 0.00000 0.00517 0.00517 -2.43469 D3 -0.34565 -0.00110 0.00000 0.00523 0.00523 -0.34041 D4 -2.43986 -0.00111 0.00000 0.00517 0.00517 -2.43469 D5 -0.37677 0.00036 0.00000 0.01034 0.01034 -0.36642 D6 1.71745 0.00037 0.00000 0.01041 0.01040 1.72785 D7 -0.34564 -0.00110 0.00000 0.00523 0.00523 -0.34041 D8 1.71745 0.00037 0.00000 0.01040 0.01040 1.72785 D9 -2.47152 0.00039 0.00000 0.01047 0.01047 -2.46105 Item Value Threshold Converged? Maximum Force 0.000130 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.007704 0.001800 NO RMS Displacement 0.003545 0.001200 NO Predicted change in Energy=-3.579451D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.138641 -0.781707 0.341876 2 6 0 0.003913 0.004254 1.086246 3 6 0 1.433252 -0.004253 1.657601 4 1 0 2.049636 0.781708 1.216606 5 1 0 -0.736034 -0.179071 1.868702 6 1 0 -0.246560 0.959730 0.622679 7 1 0 1.429944 0.179072 2.734518 8 1 0 1.934251 -0.959731 1.494424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091852 0.000000 3 C 2.192353 1.539328 0.000000 4 H 2.828069 2.192353 1.091853 0.000000 5 H 1.746781 1.092413 2.186533 3.017993 0.000000 6 H 1.767229 1.091131 2.195927 2.378436 1.757563 7 H 3.017994 2.186533 1.092414 1.746781 2.359951 8 H 2.378433 2.195924 1.091130 1.767232 2.807123 6 7 8 6 H 0.000000 7 H 2.807126 0.000000 8 H 3.033185 1.757564 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.1949229 19.7350837 19.6721825 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0822969929 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.70D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000480 -0.000762 0.001201 Rot= 1.000000 0.000064 0.000000 -0.000159 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8550671789 A.U. after 6 cycles NFock= 6 Conv=0.44D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000829109 0.001783554 -0.002042175 2 6 -0.000835341 -0.002719660 0.002040129 3 6 -0.000801135 0.002719665 0.002053762 4 1 0.000807014 -0.001783446 -0.002050921 5 1 0.000000575 0.000000130 0.000001029 6 1 0.000001702 0.000000248 -0.000000469 7 1 -0.000001079 -0.000000296 0.000000349 8 1 -0.000000845 -0.000000195 -0.000001705 ------------------------------------------------------------------- Cartesian Forces: Max 0.002719665 RMS 0.001300481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002242406 RMS 0.000659714 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 205 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.59D-06 DEPred=-3.58D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.43D-02 DXNew= 5.0454D-01 7.3047D-02 Trust test= 1.00D+00 RLast= 2.43D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01183 0.05220 0.05308 0.05392 0.15971 Eigenvalues --- 0.16000 0.16000 0.16000 0.16109 0.16682 Eigenvalues --- 0.28270 0.34626 0.34636 0.34636 0.34636 Eigenvalues --- 0.34648 0.355701000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.18276257D-02 Quartic linear search produced a step of 0.00217. Iteration 1 RMS(Cart)= 0.00001539 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06330 0.00000 -0.00000 0.00000 0.00000 2.06330 R2 2.90891 -0.00000 0.00000 -0.00000 -0.00000 2.90890 R3 2.06436 0.00000 -0.00000 0.00000 0.00000 2.06436 R4 2.06194 -0.00000 -0.00000 0.00000 0.00000 2.06194 R5 2.06330 0.00000 -0.00000 0.00000 0.00000 2.06330 R6 2.06436 0.00000 -0.00000 0.00000 0.00000 2.06436 R7 2.06194 -0.00000 -0.00000 0.00000 0.00000 2.06194 A1 1.95013 -0.00001 0.00000 -0.00002 -0.00002 1.95011 A2 1.85363 0.00076 0.00001 0.00001 0.00001 1.85364 A3 1.88676 -0.00073 -0.00001 0.00001 0.00000 1.88677 A4 1.94139 0.00040 0.00000 -0.00000 0.00000 1.94139 A5 1.95593 -0.00040 -0.00000 -0.00000 -0.00001 1.95592 A6 1.87106 0.00001 -0.00000 0.00001 0.00001 1.87107 A7 1.95013 -0.00001 0.00000 -0.00002 -0.00002 1.95011 A8 1.94139 0.00040 0.00000 -0.00000 0.00000 1.94139 A9 1.95593 -0.00040 -0.00000 -0.00000 -0.00001 1.95592 A10 1.85363 0.00076 0.00001 0.00001 0.00001 1.85364 A11 1.88677 -0.00073 -0.00001 0.00001 0.00000 1.88677 A12 1.87106 0.00001 -0.00000 0.00001 0.00001 1.87107 D1 1.78023 -0.00224 0.00000 0.00000 0.00000 1.78023 D2 -2.43469 -0.00102 0.00001 -0.00001 0.00001 -2.43468 D3 -0.34041 -0.00101 0.00001 0.00001 0.00002 -0.34039 D4 -2.43469 -0.00102 0.00001 -0.00001 0.00001 -2.43468 D5 -0.36642 0.00020 0.00002 -0.00001 0.00001 -0.36641 D6 1.72785 0.00022 0.00002 0.00000 0.00003 1.72788 D7 -0.34041 -0.00101 0.00001 0.00001 0.00002 -0.34039 D8 1.72785 0.00022 0.00002 0.00000 0.00003 1.72788 D9 -2.46105 0.00023 0.00002 0.00002 0.00004 -2.46102 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000037 0.001800 YES RMS Displacement 0.000015 0.001200 YES Predicted change in Energy=-6.646338D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0919 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5393 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0924 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0911 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0919 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0924 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0911 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.7342 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.205 -DE/DX = 0.0008 ! ! A3 A(1,2,6) 108.1036 -DE/DX = -0.0007 ! ! A4 A(3,2,5) 111.2334 -DE/DX = 0.0004 ! ! A5 A(3,2,6) 112.0666 -DE/DX = -0.0004 ! ! A6 A(5,2,6) 107.2037 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.7341 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.2334 -DE/DX = 0.0004 ! ! A9 A(2,3,8) 112.0663 -DE/DX = -0.0004 ! ! A10 A(4,3,7) 106.205 -DE/DX = 0.0008 ! ! A11 A(4,3,8) 108.1038 -DE/DX = -0.0007 ! ! A12 A(7,3,8) 107.2037 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 101.9998 -DE/DX = -0.0022 ! ! D2 D(1,2,3,7) -139.4974 -DE/DX = -0.001 ! ! D3 D(1,2,3,8) -19.5041 -DE/DX = -0.001 ! ! D4 D(5,2,3,4) -139.4973 -DE/DX = -0.001 ! ! D5 D(5,2,3,7) -20.9946 -DE/DX = 0.0002 ! ! D6 D(5,2,3,8) 98.9987 -DE/DX = 0.0002 ! ! D7 D(6,2,3,4) -19.504 -DE/DX = -0.001 ! ! D8 D(6,2,3,7) 98.9987 -DE/DX = 0.0002 ! ! D9 D(6,2,3,8) -141.008 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00079109 RMS(Int)= 0.00126437 Iteration 2 RMS(Cart)= 0.00000123 RMS(Int)= 0.00126437 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126437 Iteration 1 RMS(Cart)= 0.00046472 RMS(Int)= 0.00074246 Iteration 2 RMS(Cart)= 0.00027302 RMS(Int)= 0.00082756 Iteration 3 RMS(Cart)= 0.00016038 RMS(Int)= 0.00094228 Iteration 4 RMS(Cart)= 0.00009421 RMS(Int)= 0.00102476 Iteration 5 RMS(Cart)= 0.00005534 RMS(Int)= 0.00107714 Iteration 6 RMS(Cart)= 0.00003250 RMS(Int)= 0.00110907 Iteration 7 RMS(Cart)= 0.00001909 RMS(Int)= 0.00112818 Iteration 8 RMS(Cart)= 0.00001121 RMS(Int)= 0.00113952 Iteration 9 RMS(Cart)= 0.00000659 RMS(Int)= 0.00114622 Iteration 10 RMS(Cart)= 0.00000387 RMS(Int)= 0.00115017 Iteration 11 RMS(Cart)= 0.00000227 RMS(Int)= 0.00115249 Iteration 12 RMS(Cart)= 0.00000133 RMS(Int)= 0.00115386 Iteration 13 RMS(Cart)= 0.00000078 RMS(Int)= 0.00115466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.140231 -0.783326 0.343714 2 6 0 0.004345 0.005008 1.085180 3 6 0 1.433674 -0.005008 1.656532 4 1 0 2.049521 0.783327 1.219033 5 1 0 -0.734489 -0.178441 1.868659 6 1 0 -0.246944 0.960434 0.621951 7 1 0 1.428855 0.178442 2.733422 8 1 0 1.935031 -0.960436 1.494161 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091853 0.000000 3 C 2.192360 1.539326 0.000000 4 H 2.831183 2.192360 1.091854 0.000000 5 H 1.744845 1.092414 2.185408 3.016243 0.000000 6 H 1.769040 1.091131 2.197023 2.379416 1.757560 7 H 3.016244 2.185408 1.092414 1.744845 2.356955 8 H 2.379413 2.197020 1.091131 1.769043 2.806796 6 7 8 6 H 0.000000 7 H 2.806799 0.000000 8 H 3.035046 1.757561 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.1964486 19.7409131 19.6665002 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0824413340 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.70D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000448 0.000698 -0.001121 Rot= 1.000000 -0.000058 -0.000000 0.000146 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8550165817 A.U. after 6 cycles NFock= 6 Conv=0.29D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000904217 0.001983220 -0.002296378 2 6 -0.000971459 -0.003182201 0.002332932 3 6 -0.000904336 0.003182231 0.002359711 4 1 0.000927798 -0.001983148 -0.002286863 5 1 -0.000072193 0.000153717 0.000065013 6 1 0.000104531 -0.000116752 -0.000115423 7 1 0.000007537 -0.000153881 0.000096872 8 1 0.000003905 0.000116813 -0.000155864 ------------------------------------------------------------------- Cartesian Forces: Max 0.003182231 RMS 0.001489056 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002544443 RMS 0.000751441 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 206 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01183 0.05203 0.05308 0.05408 0.15972 Eigenvalues --- 0.16000 0.16000 0.16000 0.16109 0.16682 Eigenvalues --- 0.28270 0.34626 0.34636 0.34636 0.34636 Eigenvalues --- 0.34648 0.355701000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.21643491D-06 EMin= 1.18259980D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00355850 RMS(Int)= 0.00001013 Iteration 2 RMS(Cart)= 0.00000972 RMS(Int)= 0.00000208 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000208 Iteration 1 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000075 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06330 0.00001 0.00000 -0.00003 -0.00003 2.06327 R2 2.90890 0.00003 0.00000 0.00032 0.00032 2.90922 R3 2.06436 0.00007 0.00000 -0.00005 -0.00005 2.06431 R4 2.06194 -0.00008 0.00000 -0.00000 -0.00000 2.06193 R5 2.06330 0.00001 0.00000 -0.00003 -0.00003 2.06327 R6 2.06436 0.00007 0.00000 -0.00005 -0.00005 2.06431 R7 2.06194 -0.00008 0.00000 -0.00000 -0.00000 2.06193 A1 1.95014 0.00003 0.00000 0.00004 0.00003 1.95017 A2 1.85068 0.00087 0.00000 0.00316 0.00316 1.85383 A3 1.88959 -0.00085 0.00000 -0.00320 -0.00320 1.88639 A4 1.93982 0.00051 0.00000 0.00179 0.00179 1.94161 A5 1.95748 -0.00052 0.00000 -0.00157 -0.00157 1.95591 A6 1.87105 0.00001 0.00000 -0.00009 -0.00009 1.87096 A7 1.95014 0.00003 0.00000 0.00004 0.00003 1.95017 A8 1.93982 0.00051 0.00000 0.00179 0.00179 1.94161 A9 1.95747 -0.00052 0.00000 -0.00157 -0.00157 1.95591 A10 1.85068 0.00087 0.00000 0.00316 0.00316 1.85383 A11 1.88959 -0.00085 0.00000 -0.00320 -0.00320 1.88639 A12 1.87105 0.00001 0.00000 -0.00009 -0.00009 1.87097 D1 1.78896 -0.00254 0.00000 0.00000 0.00000 1.78896 D2 -2.43072 -0.00109 0.00000 0.00519 0.00519 -2.42552 D3 -0.33647 -0.00108 0.00000 0.00525 0.00525 -0.33122 D4 -2.43071 -0.00109 0.00000 0.00519 0.00519 -2.42552 D5 -0.36720 0.00036 0.00000 0.01038 0.01039 -0.35682 D6 1.72704 0.00037 0.00000 0.01045 0.01045 1.73749 D7 -0.33647 -0.00108 0.00000 0.00525 0.00525 -0.33122 D8 1.72704 0.00037 0.00000 0.01045 0.01045 1.73749 D9 -2.46190 0.00038 0.00000 0.01051 0.01051 -2.45140 Item Value Threshold Converged? Maximum Force 0.000130 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.007750 0.001800 NO RMS Displacement 0.003560 0.001200 NO Predicted change in Energy=-3.596829D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.140025 -0.784563 0.345154 2 6 0 0.003801 0.004187 1.086300 3 6 0 1.433296 -0.004186 1.657718 4 1 0 2.048379 0.784564 1.219934 5 1 0 -0.736596 -0.174340 1.869403 6 1 0 -0.245031 0.957992 0.618433 7 1 0 1.429868 0.174341 2.735413 8 1 0 1.936070 -0.957994 1.490295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091838 0.000000 3 C 2.192522 1.539495 0.000000 4 H 2.831345 2.192521 1.091838 0.000000 5 H 1.746885 1.092387 2.186823 3.016189 0.000000 6 H 1.766977 1.091129 2.196060 2.377312 1.757480 7 H 3.016190 2.186823 1.092388 1.746885 2.359050 8 H 2.377309 2.196057 1.091129 1.766979 2.810869 6 7 8 6 H 0.000000 7 H 2.810872 0.000000 8 H 3.031229 1.757481 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.2022754 19.7305341 19.6688806 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0803763334 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.70D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000484 -0.000761 0.001211 Rot= 1.000000 0.000063 0.000000 -0.000159 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8550201876 A.U. after 6 cycles NFock= 6 Conv=0.43D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000817443 0.001743303 -0.002014100 2 6 -0.000823420 -0.002658314 0.002012132 3 6 -0.000790475 0.002658319 0.002025269 4 1 0.000796122 -0.001743212 -0.002022542 5 1 0.000000558 0.000000155 0.000001025 6 1 0.000001706 0.000000254 -0.000000474 7 1 -0.000001079 -0.000000296 0.000000363 8 1 -0.000000855 -0.000000209 -0.000001673 ------------------------------------------------------------------- Cartesian Forces: Max 0.002658319 RMS 0.001276613 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002203742 RMS 0.000648326 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 206 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.61D-06 DEPred=-3.60D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.44D-02 DXNew= 5.0454D-01 7.3337D-02 Trust test= 1.00D+00 RLast= 2.44D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01179 0.05221 0.05307 0.05389 0.15971 Eigenvalues --- 0.16000 0.16000 0.16000 0.16108 0.16680 Eigenvalues --- 0.28271 0.34626 0.34636 0.34636 0.34636 Eigenvalues --- 0.34648 0.355691000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.17948735D-02 Quartic linear search produced a step of 0.00218. Iteration 1 RMS(Cart)= 0.00001528 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06327 0.00000 -0.00000 0.00000 0.00000 2.06327 R2 2.90922 -0.00000 0.00000 -0.00000 -0.00000 2.90922 R3 2.06431 0.00000 -0.00000 0.00000 0.00000 2.06431 R4 2.06193 -0.00000 -0.00000 0.00000 0.00000 2.06194 R5 2.06327 0.00000 -0.00000 0.00000 0.00000 2.06327 R6 2.06431 0.00000 -0.00000 0.00000 0.00000 2.06431 R7 2.06193 -0.00000 -0.00000 0.00000 0.00000 2.06193 A1 1.95017 -0.00001 0.00000 -0.00002 -0.00002 1.95015 A2 1.85383 0.00075 0.00001 0.00001 0.00001 1.85385 A3 1.88639 -0.00071 -0.00001 0.00001 0.00000 1.88639 A4 1.94161 0.00040 0.00000 -0.00000 0.00000 1.94162 A5 1.95591 -0.00039 -0.00000 -0.00000 -0.00001 1.95590 A6 1.87096 0.00001 -0.00000 0.00001 0.00001 1.87098 A7 1.95017 -0.00001 0.00000 -0.00002 -0.00002 1.95015 A8 1.94161 0.00040 0.00000 -0.00000 0.00000 1.94162 A9 1.95591 -0.00039 -0.00000 -0.00000 -0.00001 1.95590 A10 1.85383 0.00075 0.00001 0.00001 0.00001 1.85385 A11 1.88639 -0.00071 -0.00001 0.00001 0.00000 1.88640 A12 1.87097 0.00001 -0.00000 0.00001 0.00001 1.87098 D1 1.78896 -0.00220 0.00000 0.00000 0.00000 1.78896 D2 -2.42552 -0.00100 0.00001 -0.00001 0.00001 -2.42551 D3 -0.33122 -0.00099 0.00001 0.00001 0.00002 -0.33120 D4 -2.42552 -0.00100 0.00001 -0.00001 0.00001 -2.42551 D5 -0.35682 0.00020 0.00002 -0.00001 0.00001 -0.35680 D6 1.73749 0.00021 0.00002 0.00000 0.00003 1.73751 D7 -0.33122 -0.00099 0.00001 0.00001 0.00002 -0.33120 D8 1.73749 0.00021 0.00002 0.00000 0.00003 1.73751 D9 -2.45140 0.00022 0.00002 0.00002 0.00004 -2.45136 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000037 0.001800 YES RMS Displacement 0.000015 0.001200 YES Predicted change in Energy=-6.526315D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0918 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5395 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0924 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0911 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0918 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0924 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0911 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.7367 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.2169 -DE/DX = 0.0007 ! ! A3 A(1,2,6) 108.0822 -DE/DX = -0.0007 ! ! A4 A(3,2,5) 111.2463 -DE/DX = 0.0004 ! ! A5 A(3,2,6) 112.0654 -DE/DX = -0.0004 ! ! A6 A(5,2,6) 107.1984 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.7366 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.2463 -DE/DX = 0.0004 ! ! A9 A(2,3,8) 112.0652 -DE/DX = -0.0004 ! ! A10 A(4,3,7) 106.2169 -DE/DX = 0.0007 ! ! A11 A(4,3,8) 108.0824 -DE/DX = -0.0007 ! ! A12 A(7,3,8) 107.1985 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 102.4998 -DE/DX = -0.0022 ! ! D2 D(1,2,3,7) -138.9722 -DE/DX = -0.001 ! ! D3 D(1,2,3,8) -18.9775 -DE/DX = -0.001 ! ! D4 D(5,2,3,4) -138.9721 -DE/DX = -0.001 ! ! D5 D(5,2,3,7) -20.444 -DE/DX = 0.0002 ! ! D6 D(5,2,3,8) 99.5506 -DE/DX = 0.0002 ! ! D7 D(6,2,3,4) -18.9773 -DE/DX = -0.001 ! ! D8 D(6,2,3,7) 99.5507 -DE/DX = 0.0002 ! ! D9 D(6,2,3,8) -140.4546 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00079183 RMS(Int)= 0.00126435 Iteration 2 RMS(Cart)= 0.00000123 RMS(Int)= 0.00126435 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126435 Iteration 1 RMS(Cart)= 0.00046514 RMS(Int)= 0.00074243 Iteration 2 RMS(Cart)= 0.00027326 RMS(Int)= 0.00082752 Iteration 3 RMS(Cart)= 0.00016052 RMS(Int)= 0.00094224 Iteration 4 RMS(Cart)= 0.00009428 RMS(Int)= 0.00102470 Iteration 5 RMS(Cart)= 0.00005538 RMS(Int)= 0.00107708 Iteration 6 RMS(Cart)= 0.00003253 RMS(Int)= 0.00110900 Iteration 7 RMS(Cart)= 0.00001910 RMS(Int)= 0.00112811 Iteration 8 RMS(Cart)= 0.00001122 RMS(Int)= 0.00113945 Iteration 9 RMS(Cart)= 0.00000659 RMS(Int)= 0.00114615 Iteration 10 RMS(Cart)= 0.00000387 RMS(Int)= 0.00115010 Iteration 11 RMS(Cart)= 0.00000227 RMS(Int)= 0.00115242 Iteration 12 RMS(Cart)= 0.00000134 RMS(Int)= 0.00115378 Iteration 13 RMS(Cart)= 0.00000078 RMS(Int)= 0.00115459 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.141616 -0.786173 0.347000 2 6 0 0.004234 0.004937 1.085231 3 6 0 1.433719 -0.004936 1.656645 4 1 0 2.048259 0.786175 1.222368 5 1 0 -0.735046 -0.173713 1.869361 6 1 0 -0.245421 0.958693 0.617701 7 1 0 1.428774 0.173714 2.734314 8 1 0 1.936857 -0.958694 1.490033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091839 0.000000 3 C 2.192528 1.539493 0.000000 4 H 2.834449 2.192528 1.091839 0.000000 5 H 1.744950 1.092388 2.185698 3.014427 0.000000 6 H 1.768789 1.091129 2.197156 2.378309 1.757478 7 H 3.014428 2.185698 1.092388 1.744950 2.356048 8 H 2.378306 2.197153 1.091129 1.768791 2.810543 6 7 8 6 H 0.000000 7 H 2.810546 0.000000 8 H 3.033096 1.757479 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.2037707 19.7363512 19.6632141 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0805197761 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.70D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000450 0.000694 -0.001125 Rot= 1.000000 -0.000058 -0.000000 0.000145 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8549704116 A.U. after 6 cycles NFock= 6 Conv=0.29D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000893088 0.001941812 -0.002268840 2 6 -0.000959773 -0.003117783 0.002306276 3 6 -0.000894430 0.003117816 0.002332352 4 1 0.000916887 -0.001941758 -0.002259244 5 1 -0.000071779 0.000154262 0.000064276 6 1 0.000104253 -0.000117485 -0.000115318 7 1 0.000007729 -0.000154402 0.000096056 8 1 0.000004024 0.000117538 -0.000155559 ------------------------------------------------------------------- Cartesian Forces: Max 0.003117816 RMS 0.001464790 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002505632 RMS 0.000740049 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 207 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01179 0.05203 0.05307 0.05405 0.15972 Eigenvalues --- 0.16000 0.16000 0.16000 0.16108 0.16680 Eigenvalues --- 0.28271 0.34626 0.34636 0.34636 0.34636 Eigenvalues --- 0.34648 0.355691000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.25037600D-06 EMin= 1.17933092D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00357308 RMS(Int)= 0.00001021 Iteration 2 RMS(Cart)= 0.00000980 RMS(Int)= 0.00000209 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000209 Iteration 1 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000075 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06328 0.00001 0.00000 -0.00003 -0.00003 2.06325 R2 2.90922 0.00003 0.00000 0.00031 0.00031 2.90953 R3 2.06431 0.00007 0.00000 -0.00005 -0.00005 2.06426 R4 2.06194 -0.00008 0.00000 -0.00000 -0.00000 2.06193 R5 2.06328 0.00001 0.00000 -0.00003 -0.00003 2.06325 R6 2.06431 0.00007 0.00000 -0.00005 -0.00005 2.06426 R7 2.06193 -0.00008 0.00000 -0.00000 -0.00000 2.06193 A1 1.95018 0.00003 0.00000 0.00004 0.00003 1.95022 A2 1.85088 0.00086 0.00000 0.00318 0.00317 1.85406 A3 1.88922 -0.00084 0.00000 -0.00321 -0.00321 1.88601 A4 1.94005 0.00050 0.00000 0.00180 0.00180 1.94184 A5 1.95746 -0.00052 0.00000 -0.00157 -0.00158 1.95588 A6 1.87096 0.00001 0.00000 -0.00009 -0.00009 1.87087 A7 1.95018 0.00003 0.00000 0.00004 0.00003 1.95021 A8 1.94005 0.00050 0.00000 0.00180 0.00180 1.94184 A9 1.95746 -0.00052 0.00000 -0.00157 -0.00158 1.95588 A10 1.85088 0.00086 0.00000 0.00318 0.00317 1.85406 A11 1.88922 -0.00084 0.00000 -0.00321 -0.00321 1.88601 A12 1.87096 0.00001 0.00000 -0.00009 -0.00009 1.87087 D1 1.79768 -0.00251 0.00000 0.00000 0.00000 1.79769 D2 -2.42155 -0.00107 0.00000 0.00521 0.00522 -2.41633 D3 -0.32728 -0.00106 0.00000 0.00527 0.00527 -0.32201 D4 -2.42155 -0.00107 0.00000 0.00521 0.00522 -2.41633 D5 -0.35759 0.00036 0.00000 0.01043 0.01043 -0.34717 D6 1.73667 0.00037 0.00000 0.01049 0.01049 1.74716 D7 -0.32728 -0.00106 0.00000 0.00527 0.00527 -0.32200 D8 1.73667 0.00037 0.00000 0.01049 0.01049 1.74716 D9 -2.45224 0.00038 0.00000 0.01055 0.01055 -2.44170 Item Value Threshold Converged? Maximum Force 0.000130 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.007795 0.001800 NO RMS Displacement 0.003574 0.001200 NO Predicted change in Energy=-3.614019D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.141410 -0.787408 0.348449 2 6 0 0.003688 0.004117 1.086360 3 6 0 1.433336 -0.004116 1.657840 4 1 0 2.047111 0.787410 1.223276 5 1 0 -0.737155 -0.169588 1.870089 6 1 0 -0.243496 0.956225 0.614184 7 1 0 1.429800 0.169589 2.736295 8 1 0 1.937887 -0.956226 1.486158 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091823 0.000000 3 C 2.192687 1.539660 0.000000 4 H 2.834607 2.192686 1.091823 0.000000 5 H 1.746998 1.092361 2.187113 3.014357 0.000000 6 H 1.766718 1.091128 2.196187 2.376209 1.757399 7 H 3.014358 2.187113 1.092361 1.746998 2.358188 8 H 2.376207 2.196184 1.091127 1.766721 2.814614 6 7 8 6 H 0.000000 7 H 2.814618 0.000000 8 H 3.029230 1.757400 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.2095057 19.7260205 19.6656633 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0784845544 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.70D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000488 -0.000759 0.001220 Rot= 1.000000 0.000063 0.000000 -0.000159 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8549740345 A.U. after 6 cycles NFock= 6 Conv=0.43D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000805006 0.001701961 -0.001984117 2 6 -0.000810725 -0.002595304 0.001982226 3 6 -0.000779061 0.002595310 0.001994861 4 1 0.000784473 -0.001701887 -0.001992249 5 1 0.000000541 0.000000180 0.000001021 6 1 0.000001709 0.000000260 -0.000000477 7 1 -0.000001078 -0.000000298 0.000000376 8 1 -0.000000865 -0.000000223 -0.000001641 ------------------------------------------------------------------- Cartesian Forces: Max 0.002595310 RMS 0.001251773 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002163309 RMS 0.000636418 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 207 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.62D-06 DEPred=-3.61D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.45D-02 DXNew= 5.0454D-01 7.3623D-02 Trust test= 1.00D+00 RLast= 2.45D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01176 0.05221 0.05306 0.05387 0.15971 Eigenvalues --- 0.16000 0.16000 0.16000 0.16107 0.16678 Eigenvalues --- 0.28271 0.34626 0.34636 0.34636 0.34636 Eigenvalues --- 0.34648 0.355691000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.17626453D-02 Quartic linear search produced a step of 0.00219. Iteration 1 RMS(Cart)= 0.00001515 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06325 0.00000 -0.00000 0.00000 0.00000 2.06325 R2 2.90953 -0.00000 0.00000 -0.00000 -0.00000 2.90953 R3 2.06426 0.00000 -0.00000 0.00000 0.00000 2.06426 R4 2.06193 -0.00000 -0.00000 0.00000 0.00000 2.06193 R5 2.06325 0.00000 -0.00000 0.00000 0.00000 2.06325 R6 2.06426 0.00000 -0.00000 0.00000 0.00000 2.06426 R7 2.06193 -0.00000 -0.00000 0.00000 0.00000 2.06193 A1 1.95022 -0.00001 0.00000 -0.00002 -0.00002 1.95019 A2 1.85406 0.00074 0.00001 0.00001 0.00001 1.85407 A3 1.88601 -0.00070 -0.00001 0.00001 0.00000 1.88601 A4 1.94184 0.00039 0.00000 -0.00000 0.00000 1.94184 A5 1.95588 -0.00039 -0.00000 -0.00000 -0.00001 1.95588 A6 1.87087 0.00001 -0.00000 0.00001 0.00001 1.87089 A7 1.95021 -0.00001 0.00000 -0.00002 -0.00002 1.95019 A8 1.94184 0.00039 0.00000 -0.00000 0.00000 1.94184 A9 1.95588 -0.00039 -0.00000 -0.00000 -0.00001 1.95587 A10 1.85406 0.00074 0.00001 0.00001 0.00001 1.85407 A11 1.88601 -0.00070 -0.00001 0.00001 0.00000 1.88601 A12 1.87087 0.00001 -0.00000 0.00001 0.00001 1.87089 D1 1.79769 -0.00216 0.00000 0.00000 0.00000 1.79769 D2 -2.41633 -0.00098 0.00001 -0.00001 0.00001 -2.41633 D3 -0.32201 -0.00097 0.00001 0.00001 0.00002 -0.32199 D4 -2.41633 -0.00098 0.00001 -0.00001 0.00001 -2.41632 D5 -0.34717 0.00020 0.00002 -0.00001 0.00001 -0.34715 D6 1.74716 0.00021 0.00002 0.00000 0.00003 1.74719 D7 -0.32200 -0.00097 0.00001 0.00001 0.00002 -0.32198 D8 1.74716 0.00021 0.00002 0.00000 0.00003 1.74719 D9 -2.44170 0.00022 0.00002 0.00001 0.00004 -2.44166 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000036 0.001800 YES RMS Displacement 0.000015 0.001200 YES Predicted change in Energy=-6.401391D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0918 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5397 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0924 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0911 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0918 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0924 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0911 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.7391 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.2297 -DE/DX = 0.0007 ! ! A3 A(1,2,6) 108.0602 -DE/DX = -0.0007 ! ! A4 A(3,2,5) 111.2595 -DE/DX = 0.0004 ! ! A5 A(3,2,6) 112.0639 -DE/DX = -0.0004 ! ! A6 A(5,2,6) 107.1931 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.739 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.2595 -DE/DX = 0.0004 ! ! A9 A(2,3,8) 112.0637 -DE/DX = -0.0004 ! ! A10 A(4,3,7) 106.2296 -DE/DX = 0.0007 ! ! A11 A(4,3,8) 108.0604 -DE/DX = -0.0007 ! ! A12 A(7,3,8) 107.1932 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 102.9998 -DE/DX = -0.0022 ! ! D2 D(1,2,3,7) -138.4457 -DE/DX = -0.001 ! ! D3 D(1,2,3,8) -18.4496 -DE/DX = -0.001 ! ! D4 D(5,2,3,4) -138.4456 -DE/DX = -0.001 ! ! D5 D(5,2,3,7) -19.8911 -DE/DX = 0.0002 ! ! D6 D(5,2,3,8) 100.1049 -DE/DX = 0.0002 ! ! D7 D(6,2,3,4) -18.4495 -DE/DX = -0.001 ! ! D8 D(6,2,3,7) 100.105 -DE/DX = 0.0002 ! ! D9 D(6,2,3,8) -139.899 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00079258 RMS(Int)= 0.00126434 Iteration 2 RMS(Cart)= 0.00000123 RMS(Int)= 0.00126434 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126434 Iteration 1 RMS(Cart)= 0.00046556 RMS(Int)= 0.00074240 Iteration 2 RMS(Cart)= 0.00027350 RMS(Int)= 0.00082749 Iteration 3 RMS(Cart)= 0.00016065 RMS(Int)= 0.00094220 Iteration 4 RMS(Cart)= 0.00009436 RMS(Int)= 0.00102465 Iteration 5 RMS(Cart)= 0.00005542 RMS(Int)= 0.00107703 Iteration 6 RMS(Cart)= 0.00003255 RMS(Int)= 0.00110894 Iteration 7 RMS(Cart)= 0.00001912 RMS(Int)= 0.00112804 Iteration 8 RMS(Cart)= 0.00001123 RMS(Int)= 0.00113938 Iteration 9 RMS(Cart)= 0.00000659 RMS(Int)= 0.00114608 Iteration 10 RMS(Cart)= 0.00000387 RMS(Int)= 0.00115002 Iteration 11 RMS(Cart)= 0.00000227 RMS(Int)= 0.00115235 Iteration 12 RMS(Cart)= 0.00000134 RMS(Int)= 0.00115371 Iteration 13 RMS(Cart)= 0.00000078 RMS(Int)= 0.00115451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.143002 -0.789010 0.350303 2 6 0 0.004122 0.004863 1.085287 3 6 0 1.433761 -0.004862 1.656762 4 1 0 2.046986 0.789011 1.225717 5 1 0 -0.735599 -0.168965 1.870047 6 1 0 -0.243890 0.956922 0.613447 7 1 0 1.428702 0.168966 2.735192 8 1 0 1.938681 -0.956923 1.485896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091824 0.000000 3 C 2.192693 1.539658 0.000000 4 H 2.837701 2.192693 1.091824 0.000000 5 H 1.745064 1.092361 2.185988 3.012584 0.000000 6 H 1.768531 1.091128 2.197283 2.377222 1.757397 7 H 3.012585 2.185988 1.092362 1.745064 2.355180 8 H 2.377219 2.197279 1.091128 1.768533 2.814289 6 7 8 6 H 0.000000 7 H 2.814293 0.000000 8 H 3.031104 1.757398 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.2109698 19.7318249 19.6600129 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0786269945 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.70D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000451 0.000690 -0.001129 Rot= 1.000000 -0.000058 -0.000000 0.000144 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8549251170 A.U. after 6 cycles NFock= 6 Conv=0.29D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000881193 0.001899318 -0.002239385 2 6 -0.000947299 -0.003051683 0.002277709 3 6 -0.000883777 0.003051717 0.002303067 4 1 0.000905209 -0.001899280 -0.002229709 5 1 -0.000071358 0.000154799 0.000063537 6 1 0.000103973 -0.000118221 -0.000115205 7 1 0.000007919 -0.000154915 0.000095234 8 1 0.000004139 0.000118265 -0.000155248 ------------------------------------------------------------------- Cartesian Forces: Max 0.003051717 RMS 0.001439555 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002465053 RMS 0.000728140 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 208 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01176 0.05204 0.05306 0.05403 0.15972 Eigenvalues --- 0.16000 0.16000 0.16000 0.16107 0.16678 Eigenvalues --- 0.28271 0.34626 0.34636 0.34636 0.34636 Eigenvalues --- 0.34648 0.355691000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.28387990D-06 EMin= 1.17611449D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00358749 RMS(Int)= 0.00001029 Iteration 2 RMS(Cart)= 0.00000987 RMS(Int)= 0.00000211 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000211 Iteration 1 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000075 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06325 0.00001 0.00000 -0.00003 -0.00003 2.06322 R2 2.90953 0.00003 0.00000 0.00031 0.00031 2.90984 R3 2.06426 0.00007 0.00000 -0.00005 -0.00005 2.06421 R4 2.06193 -0.00008 0.00000 -0.00000 -0.00000 2.06193 R5 2.06325 0.00001 0.00000 -0.00003 -0.00003 2.06322 R6 2.06426 0.00007 0.00000 -0.00005 -0.00005 2.06421 R7 2.06193 -0.00008 0.00000 -0.00000 -0.00000 2.06193 A1 1.95023 0.00003 0.00000 0.00003 0.00003 1.95026 A2 1.85111 0.00085 0.00000 0.00319 0.00319 1.85429 A3 1.88883 -0.00083 0.00000 -0.00322 -0.00322 1.88561 A4 1.94028 0.00049 0.00000 0.00180 0.00180 1.94208 A5 1.95743 -0.00051 0.00000 -0.00158 -0.00158 1.95585 A6 1.87087 0.00001 0.00000 -0.00009 -0.00009 1.87078 A7 1.95022 0.00003 0.00000 0.00003 0.00003 1.95025 A8 1.94028 0.00049 0.00000 0.00180 0.00180 1.94208 A9 1.95743 -0.00051 0.00000 -0.00158 -0.00158 1.95585 A10 1.85111 0.00085 0.00000 0.00319 0.00319 1.85429 A11 1.88884 -0.00083 0.00000 -0.00322 -0.00322 1.88562 A12 1.87087 0.00001 0.00000 -0.00009 -0.00009 1.87078 D1 1.80641 -0.00247 0.00000 0.00000 0.00000 1.80641 D2 -2.41236 -0.00106 0.00000 0.00523 0.00524 -2.40712 D3 -0.31807 -0.00105 0.00000 0.00529 0.00529 -0.31277 D4 -2.41236 -0.00106 0.00000 0.00523 0.00524 -2.40712 D5 -0.34794 0.00035 0.00000 0.01047 0.01047 -0.33747 D6 1.74635 0.00036 0.00000 0.01053 0.01053 1.75688 D7 -0.31807 -0.00105 0.00000 0.00529 0.00529 -0.31277 D8 1.74635 0.00036 0.00000 0.01053 0.01053 1.75688 D9 -2.44255 0.00037 0.00000 0.01059 0.01059 -2.43196 Item Value Threshold Converged? Maximum Force 0.000130 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.007840 0.001800 NO RMS Displacement 0.003589 0.001200 NO Predicted change in Energy=-3.631000D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.142796 -0.790243 0.351763 2 6 0 0.003574 0.004044 1.086426 3 6 0 1.433374 -0.004044 1.657966 4 1 0 2.045831 0.790244 1.226632 5 1 0 -0.737711 -0.164816 1.870758 6 1 0 -0.241953 0.954427 0.609930 7 1 0 1.429742 0.164818 2.737163 8 1 0 1.939701 -0.954428 1.482013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091808 0.000000 3 C 2.192849 1.539822 0.000000 4 H 2.837855 2.192848 1.091809 0.000000 5 H 1.747120 1.092334 2.187404 3.012498 0.000000 6 H 1.766453 1.091127 2.196306 2.375127 1.757319 7 H 3.012499 2.187404 1.092335 1.747120 2.357365 8 H 2.375125 2.196303 1.091127 1.766456 2.818359 6 7 8 6 H 0.000000 7 H 2.818362 0.000000 8 H 3.027189 1.757320 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.2166076 19.7215472 19.6625335 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0766234427 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.70D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000491 -0.000757 0.001230 Rot= 1.000000 0.000063 0.000000 -0.000158 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8549287569 A.U. after 6 cycles NFock= 6 Conv=0.43D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000791802 0.001659571 -0.001952230 2 6 -0.000797259 -0.002530696 0.001950417 3 6 -0.000766893 0.002530702 0.001962543 4 1 0.000772067 -0.001659513 -0.001960048 5 1 0.000000523 0.000000206 0.000001016 6 1 0.000001711 0.000000266 -0.000000479 7 1 -0.000001076 -0.000000300 0.000000389 8 1 -0.000000874 -0.000000236 -0.000001608 ------------------------------------------------------------------- Cartesian Forces: Max 0.002530702 RMS 0.001225978 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002121129 RMS 0.000623996 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 208 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.64D-06 DEPred=-3.63D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.46D-02 DXNew= 5.0454D-01 7.3907D-02 Trust test= 1.00D+00 RLast= 2.46D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01173 0.05222 0.05305 0.05385 0.15971 Eigenvalues --- 0.16000 0.16000 0.16000 0.16106 0.16677 Eigenvalues --- 0.28272 0.34626 0.34636 0.34636 0.34636 Eigenvalues --- 0.34648 0.355681000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.17309665D-02 Quartic linear search produced a step of 0.00219. Iteration 1 RMS(Cart)= 0.00001501 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06322 0.00000 -0.00000 0.00000 0.00000 2.06322 R2 2.90984 -0.00000 0.00000 -0.00000 -0.00000 2.90984 R3 2.06421 0.00000 -0.00000 0.00000 0.00000 2.06421 R4 2.06193 -0.00000 -0.00000 0.00000 0.00000 2.06193 R5 2.06322 0.00000 -0.00000 0.00000 0.00000 2.06322 R6 2.06421 0.00000 -0.00000 0.00000 0.00000 2.06421 R7 2.06193 -0.00000 -0.00000 0.00000 0.00000 2.06193 A1 1.95026 -0.00001 0.00000 -0.00002 -0.00002 1.95024 A2 1.85429 0.00072 0.00001 0.00001 0.00001 1.85431 A3 1.88561 -0.00069 -0.00001 0.00001 0.00000 1.88561 A4 1.94208 0.00038 0.00000 -0.00000 0.00000 1.94208 A5 1.95585 -0.00038 -0.00000 -0.00000 -0.00001 1.95584 A6 1.87078 0.00001 -0.00000 0.00001 0.00001 1.87080 A7 1.95025 -0.00001 0.00000 -0.00002 -0.00002 1.95023 A8 1.94208 0.00038 0.00000 -0.00000 0.00000 1.94208 A9 1.95585 -0.00038 -0.00000 -0.00000 -0.00001 1.95584 A10 1.85429 0.00072 0.00001 0.00001 0.00001 1.85431 A11 1.88562 -0.00069 -0.00001 0.00001 0.00000 1.88562 A12 1.87078 0.00001 -0.00000 0.00001 0.00001 1.87080 D1 1.80641 -0.00212 0.00000 0.00000 0.00000 1.80641 D2 -2.40712 -0.00096 0.00001 -0.00000 0.00001 -2.40712 D3 -0.31277 -0.00095 0.00001 0.00001 0.00002 -0.31276 D4 -2.40712 -0.00096 0.00001 -0.00000 0.00001 -2.40712 D5 -0.33747 0.00019 0.00002 -0.00001 0.00001 -0.33746 D6 1.75688 0.00020 0.00002 0.00000 0.00003 1.75690 D7 -0.31277 -0.00095 0.00001 0.00001 0.00002 -0.31275 D8 1.75688 0.00020 0.00002 0.00000 0.00003 1.75690 D9 -2.43196 0.00022 0.00002 0.00001 0.00004 -2.43192 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000036 0.001800 YES RMS Displacement 0.000015 0.001200 YES Predicted change in Energy=-6.271633D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0918 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5398 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0923 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0911 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0918 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0923 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0911 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.7415 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.2432 -DE/DX = 0.0007 ! ! A3 A(1,2,6) 108.0376 -DE/DX = -0.0007 ! ! A4 A(3,2,5) 111.2729 -DE/DX = 0.0004 ! ! A5 A(3,2,6) 112.062 -DE/DX = -0.0004 ! ! A6 A(5,2,6) 107.188 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.7414 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.2728 -DE/DX = 0.0004 ! ! A9 A(2,3,8) 112.0617 -DE/DX = -0.0004 ! ! A10 A(4,3,7) 106.2432 -DE/DX = 0.0007 ! ! A11 A(4,3,8) 108.0378 -DE/DX = -0.0007 ! ! A12 A(7,3,8) 107.1881 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 103.4998 -DE/DX = -0.0021 ! ! D2 D(1,2,3,7) -137.9181 -DE/DX = -0.001 ! ! D3 D(1,2,3,8) -17.9207 -DE/DX = -0.001 ! ! D4 D(5,2,3,4) -137.918 -DE/DX = -0.001 ! ! D5 D(5,2,3,7) -19.3359 -DE/DX = 0.0002 ! ! D6 D(5,2,3,8) 100.6615 -DE/DX = 0.0002 ! ! D7 D(6,2,3,4) -17.9205 -DE/DX = -0.001 ! ! D8 D(6,2,3,7) 100.6616 -DE/DX = 0.0002 ! ! D9 D(6,2,3,8) -139.341 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00079332 RMS(Int)= 0.00126432 Iteration 2 RMS(Cart)= 0.00000123 RMS(Int)= 0.00126432 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126432 Iteration 1 RMS(Cart)= 0.00046599 RMS(Int)= 0.00074237 Iteration 2 RMS(Cart)= 0.00027374 RMS(Int)= 0.00082746 Iteration 3 RMS(Cart)= 0.00016079 RMS(Int)= 0.00094215 Iteration 4 RMS(Cart)= 0.00009444 RMS(Int)= 0.00102461 Iteration 5 RMS(Cart)= 0.00005547 RMS(Int)= 0.00107697 Iteration 6 RMS(Cart)= 0.00003258 RMS(Int)= 0.00110888 Iteration 7 RMS(Cart)= 0.00001913 RMS(Int)= 0.00112798 Iteration 8 RMS(Cart)= 0.00001124 RMS(Int)= 0.00113931 Iteration 9 RMS(Cart)= 0.00000660 RMS(Int)= 0.00114601 Iteration 10 RMS(Cart)= 0.00000388 RMS(Int)= 0.00114995 Iteration 11 RMS(Cart)= 0.00000228 RMS(Int)= 0.00115228 Iteration 12 RMS(Cart)= 0.00000134 RMS(Int)= 0.00115364 Iteration 13 RMS(Cart)= 0.00000079 RMS(Int)= 0.00115444 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.144389 -0.791835 0.353625 2 6 0 0.004010 0.004786 1.085349 3 6 0 1.433800 -0.004785 1.656885 4 1 0 2.045701 0.791837 1.229079 5 1 0 -0.736149 -0.164197 1.870717 6 1 0 -0.242353 0.955121 0.609189 7 1 0 1.428639 0.164198 2.736057 8 1 0 1.940503 -0.955122 1.481752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091809 0.000000 3 C 2.192855 1.539820 0.000000 4 H 2.840938 2.192854 1.091810 0.000000 5 H 1.745188 1.092335 2.186279 3.010713 0.000000 6 H 1.768267 1.091128 2.197402 2.376156 1.757317 7 H 3.010714 2.186279 1.092335 1.745188 2.354350 8 H 2.376153 2.197399 1.091127 1.768269 2.818035 6 7 8 6 H 0.000000 7 H 2.818038 0.000000 8 H 3.029068 1.757318 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.2180394 19.7273385 19.6568994 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0767647692 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.70D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000453 0.000686 -0.001133 Rot= 1.000000 -0.000057 -0.000000 0.000143 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8548807346 A.U. after 6 cycles NFock= 6 Conv=0.29D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000868537 0.001855779 -0.002208018 2 6 -0.000934042 -0.002983964 0.002247234 3 6 -0.000872377 0.002983999 0.002271859 4 1 0.000892765 -0.001855758 -0.002198263 5 1 -0.000070932 0.000155328 0.000062795 6 1 0.000103690 -0.000118959 -0.000115084 7 1 0.000008107 -0.000155421 0.000094406 8 1 0.000004252 0.000118995 -0.000154930 ------------------------------------------------------------------- Cartesian Forces: Max 0.002983999 RMS 0.001413367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002422726 RMS 0.000715722 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 209 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01173 0.05205 0.05305 0.05401 0.15972 Eigenvalues --- 0.16000 0.16000 0.16000 0.16106 0.16677 Eigenvalues --- 0.28272 0.34626 0.34636 0.34636 0.34636 Eigenvalues --- 0.34648 0.355681000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.31690153D-06 EMin= 1.17295303D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00360171 RMS(Int)= 0.00001038 Iteration 2 RMS(Cart)= 0.00000995 RMS(Int)= 0.00000212 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000212 Iteration 1 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000075 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06322 0.00001 0.00000 -0.00003 -0.00003 2.06319 R2 2.90984 0.00003 0.00000 0.00030 0.00030 2.91014 R3 2.06421 0.00007 0.00000 -0.00005 -0.00005 2.06416 R4 2.06193 -0.00008 0.00000 -0.00000 -0.00000 2.06193 R5 2.06322 0.00001 0.00000 -0.00003 -0.00003 2.06319 R6 2.06421 0.00007 0.00000 -0.00005 -0.00005 2.06416 R7 2.06193 -0.00008 0.00000 -0.00000 -0.00000 2.06193 A1 1.95027 0.00003 0.00000 0.00003 0.00003 1.95030 A2 1.85135 0.00083 0.00000 0.00320 0.00320 1.85455 A3 1.88844 -0.00081 0.00000 -0.00323 -0.00323 1.88521 A4 1.94051 0.00048 0.00000 0.00181 0.00180 1.94232 A5 1.95740 -0.00050 0.00000 -0.00159 -0.00159 1.95581 A6 1.87078 0.00001 0.00000 -0.00009 -0.00009 1.87069 A7 1.95027 0.00003 0.00000 0.00003 0.00003 1.95029 A8 1.94051 0.00048 0.00000 0.00181 0.00180 1.94232 A9 1.95739 -0.00050 0.00000 -0.00159 -0.00159 1.95581 A10 1.85135 0.00083 0.00000 0.00320 0.00320 1.85455 A11 1.88845 -0.00081 0.00000 -0.00323 -0.00323 1.88521 A12 1.87078 0.00001 0.00000 -0.00009 -0.00009 1.87070 D1 1.81514 -0.00242 0.00000 0.00000 0.00000 1.81514 D2 -2.40315 -0.00104 0.00000 0.00525 0.00526 -2.39790 D3 -0.30884 -0.00103 0.00000 0.00531 0.00531 -0.30352 D4 -2.40315 -0.00104 0.00000 0.00525 0.00526 -2.39789 D5 -0.33825 0.00035 0.00000 0.01051 0.01051 -0.32774 D6 1.75606 0.00036 0.00000 0.01057 0.01057 1.76663 D7 -0.30883 -0.00103 0.00000 0.00531 0.00531 -0.30352 D8 1.75606 0.00036 0.00000 0.01057 0.01057 1.76663 D9 -2.43281 0.00037 0.00000 0.01063 0.01062 -2.42218 Item Value Threshold Converged? Maximum Force 0.000130 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.007885 0.001800 NO RMS Displacement 0.003603 0.001200 NO Predicted change in Energy=-3.647747D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.144183 -0.793066 0.355094 2 6 0 0.003459 0.003969 1.086498 3 6 0 1.433407 -0.003969 1.658097 4 1 0 2.044539 0.793068 1.230001 5 1 0 -0.738263 -0.160025 1.871411 6 1 0 -0.240402 0.952600 0.605674 7 1 0 1.429692 0.160026 2.738017 8 1 0 1.941513 -0.952601 1.477860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091794 0.000000 3 C 2.193007 1.539981 0.000000 4 H 2.841088 2.193006 1.091794 0.000000 5 H 1.747252 1.092307 2.187695 3.010611 0.000000 6 H 1.766181 1.091128 2.196419 2.374066 1.757239 7 H 3.010613 2.187695 1.092308 1.747252 2.356580 8 H 2.374064 2.196416 1.091127 1.766184 2.822102 6 7 8 6 H 0.000000 7 H 2.822105 0.000000 8 H 3.025104 1.757241 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.2235748 19.7171185 19.6594941 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0747947770 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.70D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000495 -0.000756 0.001239 Rot= 1.000000 0.000063 -0.000000 -0.000158 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8548843911 A.U. after 6 cycles NFock= 6 Conv=0.43D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000777835 0.001616175 -0.001918445 2 6 -0.000783027 -0.002464554 0.001916711 3 6 -0.000753972 0.002464560 0.001928323 4 1 0.000758906 -0.001616132 -0.001925946 5 1 0.000000504 0.000000231 0.000001010 6 1 0.000001710 0.000000273 -0.000000480 7 1 -0.000001073 -0.000000302 0.000000401 8 1 -0.000000883 -0.000000251 -0.000001574 ------------------------------------------------------------------- Cartesian Forces: Max 0.002464560 RMS 0.001199244 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002077224 RMS 0.000611068 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 209 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.66D-06 DEPred=-3.65D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.47D-02 DXNew= 5.0454D-01 7.4186D-02 Trust test= 1.00D+00 RLast= 2.47D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01170 0.05223 0.05303 0.05382 0.15971 Eigenvalues --- 0.16000 0.16000 0.16000 0.16105 0.16675 Eigenvalues --- 0.28273 0.34626 0.34636 0.34636 0.34636 Eigenvalues --- 0.34647 0.355671000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.16998634D-02 Quartic linear search produced a step of 0.00219. Iteration 1 RMS(Cart)= 0.00001486 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06319 0.00000 -0.00000 0.00000 0.00000 2.06319 R2 2.91014 -0.00000 0.00000 -0.00000 -0.00000 2.91014 R3 2.06416 0.00000 -0.00000 0.00000 0.00000 2.06416 R4 2.06193 -0.00000 -0.00000 0.00000 0.00000 2.06193 R5 2.06319 0.00000 -0.00000 0.00000 0.00000 2.06319 R6 2.06416 0.00000 -0.00000 0.00000 0.00000 2.06416 R7 2.06193 -0.00000 -0.00000 0.00000 0.00000 2.06193 A1 1.95030 -0.00001 0.00000 -0.00002 -0.00002 1.95028 A2 1.85455 0.00071 0.00001 0.00001 0.00001 1.85456 A3 1.88521 -0.00067 -0.00001 0.00001 0.00000 1.88521 A4 1.94232 0.00037 0.00000 -0.00000 0.00000 1.94232 A5 1.95581 -0.00037 -0.00000 -0.00001 -0.00001 1.95580 A6 1.87069 0.00001 -0.00000 0.00001 0.00001 1.87071 A7 1.95029 -0.00001 0.00000 -0.00002 -0.00002 1.95027 A8 1.94232 0.00037 0.00000 -0.00000 0.00000 1.94232 A9 1.95581 -0.00037 -0.00000 -0.00001 -0.00001 1.95580 A10 1.85455 0.00071 0.00001 0.00001 0.00001 1.85456 A11 1.88521 -0.00067 -0.00001 0.00001 0.00000 1.88521 A12 1.87070 0.00001 -0.00000 0.00001 0.00001 1.87071 D1 1.81514 -0.00208 0.00000 0.00000 0.00000 1.81514 D2 -2.39790 -0.00094 0.00001 -0.00000 0.00001 -2.39789 D3 -0.30352 -0.00093 0.00001 0.00001 0.00002 -0.30350 D4 -2.39789 -0.00094 0.00001 -0.00000 0.00001 -2.39789 D5 -0.32774 0.00019 0.00002 -0.00001 0.00001 -0.32773 D6 1.76663 0.00020 0.00002 0.00000 0.00003 1.76665 D7 -0.30352 -0.00093 0.00001 0.00001 0.00002 -0.30350 D8 1.76663 0.00020 0.00002 0.00000 0.00003 1.76666 D9 -2.42218 0.00021 0.00002 0.00001 0.00004 -2.42215 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000035 0.001800 YES RMS Displacement 0.000015 0.001200 YES Predicted change in Energy=-6.137108D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0918 -DE/DX = 0.0 ! ! R2 R(2,3) 1.54 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0923 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0911 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0918 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0923 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0911 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.7437 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.2577 -DE/DX = 0.0007 ! ! A3 A(1,2,6) 108.0143 -DE/DX = -0.0007 ! ! A4 A(3,2,5) 111.2865 -DE/DX = 0.0004 ! ! A5 A(3,2,6) 112.0596 -DE/DX = -0.0004 ! ! A6 A(5,2,6) 107.1828 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.7436 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.2865 -DE/DX = 0.0004 ! ! A9 A(2,3,8) 112.0594 -DE/DX = -0.0004 ! ! A10 A(4,3,7) 106.2576 -DE/DX = 0.0007 ! ! A11 A(4,3,8) 108.0146 -DE/DX = -0.0007 ! ! A12 A(7,3,8) 107.1829 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 103.9998 -DE/DX = -0.0021 ! ! D2 D(1,2,3,7) -137.3893 -DE/DX = -0.0009 ! ! D3 D(1,2,3,8) -17.3906 -DE/DX = -0.0009 ! ! D4 D(5,2,3,4) -137.3892 -DE/DX = -0.0009 ! ! D5 D(5,2,3,7) -18.7783 -DE/DX = 0.0002 ! ! D6 D(5,2,3,8) 101.2204 -DE/DX = 0.0002 ! ! D7 D(6,2,3,4) -17.3904 -DE/DX = -0.0009 ! ! D8 D(6,2,3,7) 101.2205 -DE/DX = 0.0002 ! ! D9 D(6,2,3,8) -138.7808 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00079406 RMS(Int)= 0.00126430 Iteration 2 RMS(Cart)= 0.00000122 RMS(Int)= 0.00126430 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126430 Iteration 1 RMS(Cart)= 0.00046641 RMS(Int)= 0.00074234 Iteration 2 RMS(Cart)= 0.00027398 RMS(Int)= 0.00082742 Iteration 3 RMS(Cart)= 0.00016092 RMS(Int)= 0.00094211 Iteration 4 RMS(Cart)= 0.00009452 RMS(Int)= 0.00102456 Iteration 5 RMS(Cart)= 0.00005551 RMS(Int)= 0.00107692 Iteration 6 RMS(Cart)= 0.00003260 RMS(Int)= 0.00110882 Iteration 7 RMS(Cart)= 0.00001915 RMS(Int)= 0.00112792 Iteration 8 RMS(Cart)= 0.00001124 RMS(Int)= 0.00113925 Iteration 9 RMS(Cart)= 0.00000660 RMS(Int)= 0.00114594 Iteration 10 RMS(Cart)= 0.00000388 RMS(Int)= 0.00114989 Iteration 11 RMS(Cart)= 0.00000228 RMS(Int)= 0.00115221 Iteration 12 RMS(Cart)= 0.00000134 RMS(Int)= 0.00115357 Iteration 13 RMS(Cart)= 0.00000079 RMS(Int)= 0.00115437 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.145776 -0.794650 0.356964 2 6 0 0.003897 0.004707 1.085416 3 6 0 1.433836 -0.004706 1.657012 4 1 0 2.044404 0.794652 1.232454 5 1 0 -0.736696 -0.159409 1.871371 6 1 0 -0.240809 0.953290 0.604927 7 1 0 1.428584 0.159411 2.736908 8 1 0 1.942321 -0.953291 1.477600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091795 0.000000 3 C 2.193014 1.539979 0.000000 4 H 2.844161 2.193013 1.091795 0.000000 5 H 1.745321 1.092308 2.186571 3.008815 0.000000 6 H 1.767996 1.091128 2.197515 2.375111 1.757237 7 H 3.008816 2.186571 1.092308 1.745321 2.353559 8 H 2.375109 2.197512 1.091128 1.768000 2.821779 6 7 8 6 H 0.000000 7 H 2.821782 0.000000 8 H 3.026989 1.757239 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.2249735 19.7228963 19.6538766 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0749348819 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.70D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000455 0.000682 -0.001137 Rot= 1.000000 -0.000057 -0.000000 0.000142 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8548373004 A.U. after 6 cycles NFock= 6 Conv=0.29D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000855122 0.001811241 -0.002174745 2 6 -0.000920005 -0.002914691 0.002214858 3 6 -0.000860232 0.002914728 0.002238737 4 1 0.000879556 -0.001811233 -0.002164914 5 1 -0.000070500 0.000155849 0.000062050 6 1 0.000103404 -0.000119700 -0.000114954 7 1 0.000008293 -0.000155920 0.000093572 8 1 0.000004361 0.000119727 -0.000154605 ------------------------------------------------------------------- Cartesian Forces: Max 0.002914728 RMS 0.001386244 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002378676 RMS 0.000702801 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 210 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01170 0.05206 0.05303 0.05398 0.15972 Eigenvalues --- 0.16000 0.16000 0.16000 0.16105 0.16675 Eigenvalues --- 0.28273 0.34626 0.34636 0.34636 0.34636 Eigenvalues --- 0.34647 0.355671000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.34939608D-06 EMin= 1.16984917D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00361574 RMS(Int)= 0.00001046 Iteration 2 RMS(Cart)= 0.00001002 RMS(Int)= 0.00000214 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000214 Iteration 1 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000075 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06319 0.00001 0.00000 -0.00003 -0.00003 2.06317 R2 2.91014 0.00003 0.00000 0.00030 0.00030 2.91044 R3 2.06416 0.00007 0.00000 -0.00005 -0.00005 2.06411 R4 2.06193 -0.00008 0.00000 0.00000 0.00000 2.06193 R5 2.06319 0.00001 0.00000 -0.00003 -0.00003 2.06317 R6 2.06416 0.00007 0.00000 -0.00005 -0.00005 2.06411 R7 2.06193 -0.00008 0.00000 0.00000 0.00000 2.06193 A1 1.95031 0.00003 0.00000 0.00003 0.00003 1.95033 A2 1.85160 0.00082 0.00000 0.00322 0.00321 1.85481 A3 1.88804 -0.00080 0.00000 -0.00324 -0.00325 1.88479 A4 1.94075 0.00048 0.00000 0.00181 0.00181 1.94256 A5 1.95736 -0.00049 0.00000 -0.00160 -0.00160 1.95576 A6 1.87069 0.00001 0.00000 -0.00009 -0.00008 1.87061 A7 1.95030 0.00003 0.00000 0.00003 0.00003 1.95033 A8 1.94075 0.00048 0.00000 0.00181 0.00181 1.94256 A9 1.95735 -0.00049 0.00000 -0.00160 -0.00160 1.95576 A10 1.85160 0.00082 0.00000 0.00322 0.00321 1.85481 A11 1.88804 -0.00080 0.00000 -0.00324 -0.00325 1.88480 A12 1.87069 0.00001 0.00000 -0.00009 -0.00008 1.87061 D1 1.82386 -0.00238 0.00000 0.00000 0.00000 1.82387 D2 -2.39392 -0.00102 0.00000 0.00527 0.00528 -2.38865 D3 -0.29958 -0.00101 0.00000 0.00533 0.00533 -0.29425 D4 -2.39392 -0.00102 0.00000 0.00527 0.00528 -2.38864 D5 -0.32852 0.00035 0.00000 0.01055 0.01055 -0.31797 D6 1.76582 0.00036 0.00000 0.01061 0.01061 1.77642 D7 -0.29958 -0.00101 0.00000 0.00533 0.00533 -0.29425 D8 1.76582 0.00036 0.00000 0.01061 0.01061 1.77642 D9 -2.42303 0.00037 0.00000 0.01067 0.01066 -2.41237 Item Value Threshold Converged? Maximum Force 0.000130 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.007928 0.001800 NO RMS Displacement 0.003617 0.001200 NO Predicted change in Energy=-3.664239D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.145570 -0.795878 0.358443 2 6 0 0.003343 0.003892 1.086575 3 6 0 1.433438 -0.003892 1.658232 4 1 0 2.043235 0.795880 1.233384 5 1 0 -0.738812 -0.155214 1.872047 6 1 0 -0.238845 0.950742 0.601414 7 1 0 1.429651 0.155215 2.738856 8 1 0 1.943321 -0.950744 1.473701 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091780 0.000000 3 C 2.193162 1.540137 0.000000 4 H 2.844307 2.193161 1.091780 0.000000 5 H 1.747394 1.092280 2.187986 3.008697 0.000000 6 H 1.765904 1.091129 2.196525 2.373027 1.757161 7 H 3.008698 2.187986 1.092281 1.747394 2.355834 8 H 2.373025 2.196522 1.091128 1.765908 2.825842 6 7 8 6 H 0.000000 7 H 2.825845 0.000000 8 H 3.022975 1.757162 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.2304011 19.7127386 19.6565478 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0730003341 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.70D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000499 -0.000754 0.001249 Rot= 1.000000 0.000063 -0.000000 -0.000157 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8548409733 A.U. after 6 cycles NFock= 6 Conv=0.42D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000763109 0.001571819 -0.001882773 2 6 -0.000768035 -0.002396947 0.001881118 3 6 -0.000740301 0.002396953 0.001892211 4 1 0.000744992 -0.001571788 -0.001889953 5 1 0.000000485 0.000000255 0.000001003 6 1 0.000001709 0.000000280 -0.000000479 7 1 -0.000001068 -0.000000306 0.000000414 8 1 -0.000000891 -0.000000265 -0.000001540 ------------------------------------------------------------------- Cartesian Forces: Max 0.002396953 RMS 0.001171590 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002031620 RMS 0.000597642 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 210 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.67D-06 DEPred=-3.66D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.48D-02 DXNew= 5.0454D-01 7.4461D-02 Trust test= 1.00D+00 RLast= 2.48D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01167 0.05224 0.05302 0.05380 0.15971 Eigenvalues --- 0.16000 0.16000 0.16000 0.16104 0.16673 Eigenvalues --- 0.28274 0.34626 0.34636 0.34636 0.34636 Eigenvalues --- 0.34647 0.355671000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.16693599D-02 Quartic linear search produced a step of 0.00219. Iteration 1 RMS(Cart)= 0.00001470 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06317 0.00000 -0.00000 0.00000 0.00000 2.06317 R2 2.91044 -0.00000 0.00000 -0.00000 -0.00000 2.91043 R3 2.06411 0.00000 -0.00000 0.00000 0.00000 2.06411 R4 2.06193 -0.00000 0.00000 0.00000 0.00000 2.06193 R5 2.06317 0.00000 -0.00000 0.00000 0.00000 2.06317 R6 2.06411 0.00000 -0.00000 0.00000 0.00000 2.06411 R7 2.06193 -0.00000 0.00000 0.00000 0.00000 2.06193 A1 1.95033 -0.00001 0.00000 -0.00002 -0.00002 1.95031 A2 1.85481 0.00069 0.00001 0.00001 0.00001 1.85483 A3 1.88479 -0.00066 -0.00001 0.00001 0.00000 1.88479 A4 1.94256 0.00036 0.00000 -0.00000 0.00000 1.94256 A5 1.95576 -0.00036 -0.00000 -0.00001 -0.00001 1.95575 A6 1.87061 0.00000 -0.00000 0.00001 0.00001 1.87062 A7 1.95033 -0.00001 0.00000 -0.00002 -0.00002 1.95031 A8 1.94256 0.00036 0.00000 -0.00000 0.00000 1.94256 A9 1.95576 -0.00036 -0.00000 -0.00001 -0.00001 1.95575 A10 1.85481 0.00069 0.00001 0.00001 0.00001 1.85483 A11 1.88480 -0.00066 -0.00001 0.00001 0.00000 1.88480 A12 1.87061 0.00000 -0.00000 0.00001 0.00001 1.87062 D1 1.82387 -0.00203 0.00000 0.00000 0.00000 1.82387 D2 -2.38865 -0.00092 0.00001 -0.00000 0.00001 -2.38864 D3 -0.29425 -0.00091 0.00001 0.00001 0.00002 -0.29423 D4 -2.38864 -0.00092 0.00001 -0.00000 0.00001 -2.38864 D5 -0.31797 0.00019 0.00002 -0.00001 0.00001 -0.31796 D6 1.77642 0.00020 0.00002 0.00000 0.00003 1.77645 D7 -0.29425 -0.00091 0.00001 0.00001 0.00002 -0.29423 D8 1.77642 0.00020 0.00002 0.00000 0.00003 1.77645 D9 -2.41237 0.00021 0.00002 0.00001 0.00004 -2.41233 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000034 0.001800 YES RMS Displacement 0.000015 0.001200 YES Predicted change in Energy=-5.997888D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0918 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5401 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0923 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0911 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0918 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0923 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0911 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.7459 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.2729 -DE/DX = 0.0007 ! ! A3 A(1,2,6) 107.9905 -DE/DX = -0.0007 ! ! A4 A(3,2,5) 111.3003 -DE/DX = 0.0004 ! ! A5 A(3,2,6) 112.0569 -DE/DX = -0.0004 ! ! A6 A(5,2,6) 107.1778 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.7458 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.3003 -DE/DX = 0.0004 ! ! A9 A(2,3,8) 112.0566 -DE/DX = -0.0004 ! ! A10 A(4,3,7) 106.2729 -DE/DX = 0.0007 ! ! A11 A(4,3,8) 107.9908 -DE/DX = -0.0007 ! ! A12 A(7,3,8) 107.1779 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 104.4998 -DE/DX = -0.002 ! ! D2 D(1,2,3,7) -136.8594 -DE/DX = -0.0009 ! ! D3 D(1,2,3,8) -16.8594 -DE/DX = -0.0009 ! ! D4 D(5,2,3,4) -136.8593 -DE/DX = -0.0009 ! ! D5 D(5,2,3,7) -18.2184 -DE/DX = 0.0002 ! ! D6 D(5,2,3,8) 101.7815 -DE/DX = 0.0002 ! ! D7 D(6,2,3,4) -16.8592 -DE/DX = -0.0009 ! ! D8 D(6,2,3,7) 101.7816 -DE/DX = 0.0002 ! ! D9 D(6,2,3,8) -138.2185 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00079479 RMS(Int)= 0.00126428 Iteration 2 RMS(Cart)= 0.00000122 RMS(Int)= 0.00126428 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126428 Iteration 1 RMS(Cart)= 0.00046683 RMS(Int)= 0.00074231 Iteration 2 RMS(Cart)= 0.00027422 RMS(Int)= 0.00082739 Iteration 3 RMS(Cart)= 0.00016106 RMS(Int)= 0.00094208 Iteration 4 RMS(Cart)= 0.00009459 RMS(Int)= 0.00102451 Iteration 5 RMS(Cart)= 0.00005555 RMS(Int)= 0.00107686 Iteration 6 RMS(Cart)= 0.00003263 RMS(Int)= 0.00110876 Iteration 7 RMS(Cart)= 0.00001916 RMS(Int)= 0.00112785 Iteration 8 RMS(Cart)= 0.00001125 RMS(Int)= 0.00113918 Iteration 9 RMS(Cart)= 0.00000661 RMS(Int)= 0.00114588 Iteration 10 RMS(Cart)= 0.00000388 RMS(Int)= 0.00114982 Iteration 11 RMS(Cart)= 0.00000228 RMS(Int)= 0.00115214 Iteration 12 RMS(Cart)= 0.00000134 RMS(Int)= 0.00115351 Iteration 13 RMS(Cart)= 0.00000079 RMS(Int)= 0.00115431 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.147164 -0.797454 0.360321 2 6 0 0.003783 0.004625 1.085490 3 6 0 1.433868 -0.004625 1.657144 4 1 0 2.043096 0.797455 1.235843 5 1 0 -0.737239 -0.154602 1.872008 6 1 0 -0.239257 0.951429 0.600663 7 1 0 1.428538 0.154603 2.737743 8 1 0 1.944136 -0.951430 1.473441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091781 0.000000 3 C 2.193168 1.540135 0.000000 4 H 2.847369 2.193167 1.091781 0.000000 5 H 1.745464 1.092281 2.186862 3.006889 0.000000 6 H 1.767721 1.091129 2.197620 2.374088 1.757159 7 H 3.006890 2.186862 1.092281 1.745464 2.352807 8 H 2.374086 2.197617 1.091129 1.767724 2.825521 6 7 8 6 H 0.000000 7 H 2.825524 0.000000 8 H 3.024867 1.757160 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.2317658 19.7185024 19.6509473 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0731391037 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.70D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000456 0.000678 -0.001141 Rot= 1.000000 -0.000057 -0.000000 0.000142 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8547948499 A.U. after 6 cycles NFock= 6 Conv=0.29D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000840955 0.001765746 -0.002139577 2 6 -0.000905194 -0.002843935 0.002180590 3 6 -0.000847344 0.002843973 0.002203711 4 1 0.000865587 -0.001765751 -0.002129673 5 1 -0.000070062 0.000156360 0.000061303 6 1 0.000103115 -0.000120443 -0.000114815 7 1 0.000008476 -0.000156412 0.000092733 8 1 0.000004467 0.000120462 -0.000154273 ------------------------------------------------------------------- Cartesian Forces: Max 0.002843973 RMS 0.001358204 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002332928 RMS 0.000689386 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 211 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01167 0.05207 0.05302 0.05396 0.15972 Eigenvalues --- 0.16000 0.16000 0.16000 0.16104 0.16673 Eigenvalues --- 0.28274 0.34626 0.34636 0.34636 0.34636 Eigenvalues --- 0.34647 0.355671000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.38131856D-06 EMin= 1.16680529D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00362955 RMS(Int)= 0.00001054 Iteration 2 RMS(Cart)= 0.00001009 RMS(Int)= 0.00000215 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000215 Iteration 1 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000075 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06317 0.00001 0.00000 -0.00003 -0.00003 2.06314 R2 2.91043 0.00003 0.00000 0.00029 0.00029 2.91073 R3 2.06411 0.00007 0.00000 -0.00005 -0.00005 2.06406 R4 2.06193 -0.00008 0.00000 0.00000 0.00000 2.06194 R5 2.06317 0.00001 0.00000 -0.00003 -0.00003 2.06314 R6 2.06411 0.00007 0.00000 -0.00005 -0.00005 2.06406 R7 2.06193 -0.00008 0.00000 0.00000 0.00000 2.06194 A1 1.95034 0.00003 0.00000 0.00003 0.00003 1.95037 A2 1.85187 0.00080 0.00000 0.00323 0.00322 1.85509 A3 1.88762 -0.00078 0.00000 -0.00325 -0.00326 1.88437 A4 1.94099 0.00047 0.00000 0.00181 0.00181 1.94280 A5 1.95731 -0.00048 0.00000 -0.00160 -0.00160 1.95571 A6 1.87060 0.00001 0.00000 -0.00008 -0.00008 1.87052 A7 1.95034 0.00003 0.00000 0.00003 0.00003 1.95037 A8 1.94099 0.00047 0.00000 0.00181 0.00181 1.94280 A9 1.95731 -0.00048 0.00000 -0.00160 -0.00160 1.95570 A10 1.85187 0.00080 0.00000 0.00323 0.00322 1.85509 A11 1.88763 -0.00078 0.00000 -0.00325 -0.00326 1.88437 A12 1.87060 0.00001 0.00000 -0.00008 -0.00008 1.87052 D1 1.83259 -0.00233 0.00000 0.00000 0.00000 1.83259 D2 -2.38467 -0.00100 0.00000 0.00529 0.00530 -2.37938 D3 -0.29031 -0.00099 0.00000 0.00535 0.00535 -0.28496 D4 -2.38467 -0.00100 0.00000 0.00529 0.00530 -2.37938 D5 -0.31875 0.00034 0.00000 0.01059 0.01059 -0.30816 D6 1.77561 0.00035 0.00000 0.01065 0.01065 1.78625 D7 -0.29031 -0.00099 0.00000 0.00535 0.00535 -0.28496 D8 1.77561 0.00035 0.00000 0.01065 0.01065 1.78626 D9 -2.41321 0.00036 0.00000 0.01070 0.01070 -2.40251 Item Value Threshold Converged? Maximum Force 0.000130 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.007972 0.001800 NO RMS Displacement 0.003631 0.001200 NO Predicted change in Energy=-3.680454D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.146958 -0.798680 0.361810 2 6 0 0.003227 0.003813 1.086658 3 6 0 1.433465 -0.003812 1.658372 4 1 0 2.041920 0.798681 1.236779 5 1 0 -0.739356 -0.150384 1.872667 6 1 0 -0.237280 0.948855 0.597151 7 1 0 1.429618 0.150385 2.739680 8 1 0 1.945125 -0.948856 1.469534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091766 0.000000 3 C 2.193314 1.540291 0.000000 4 H 2.847511 2.193312 1.091766 0.000000 5 H 1.747545 1.092253 2.188277 3.006755 0.000000 6 H 1.765622 1.091130 2.196623 2.372009 1.757085 7 H 3.006756 2.188277 1.092254 1.747545 2.355127 8 H 2.372007 2.196620 1.091130 1.765625 2.829579 6 7 8 6 H 0.000000 7 H 2.829582 0.000000 8 H 3.020803 1.757086 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.2370805 19.7084119 19.6536976 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0712418717 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.69D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000503 -0.000752 0.001258 Rot= 1.000000 0.000063 -0.000000 -0.000157 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8547985389 A.U. after 6 cycles NFock= 6 Conv=0.42D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000747631 0.001526547 -0.001845225 2 6 -0.000752288 -0.002327946 0.001843648 3 6 -0.000725883 0.002327951 0.001854220 4 1 0.000730329 -0.001526529 -0.001852082 5 1 0.000000465 0.000000279 0.000000994 6 1 0.000001705 0.000000288 -0.000000476 7 1 -0.000001062 -0.000000311 0.000000426 8 1 -0.000000898 -0.000000279 -0.000001505 ------------------------------------------------------------------- Cartesian Forces: Max 0.002327951 RMS 0.001143036 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001984346 RMS 0.000583724 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 211 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.69D-06 DEPred=-3.68D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.49D-02 DXNew= 5.0454D-01 7.4732D-02 Trust test= 1.00D+00 RLast= 2.49D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01164 0.05225 0.05301 0.05377 0.15971 Eigenvalues --- 0.16000 0.16000 0.16000 0.16103 0.16672 Eigenvalues --- 0.28275 0.34626 0.34636 0.34636 0.34636 Eigenvalues --- 0.34647 0.355661000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.16394783D-02 Quartic linear search produced a step of 0.00219. Iteration 1 RMS(Cart)= 0.00001452 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06314 0.00000 -0.00000 0.00000 0.00000 2.06314 R2 2.91073 -0.00000 0.00000 -0.00000 -0.00000 2.91072 R3 2.06406 0.00000 -0.00000 0.00000 0.00000 2.06406 R4 2.06194 -0.00000 0.00000 0.00000 0.00000 2.06194 R5 2.06314 0.00000 -0.00000 0.00000 0.00000 2.06314 R6 2.06406 0.00000 -0.00000 0.00000 0.00000 2.06406 R7 2.06194 -0.00000 0.00000 0.00000 0.00000 2.06194 A1 1.95037 -0.00001 0.00000 -0.00002 -0.00002 1.95035 A2 1.85509 0.00067 0.00001 0.00001 0.00001 1.85511 A3 1.88437 -0.00064 -0.00001 0.00001 0.00000 1.88437 A4 1.94280 0.00036 0.00000 -0.00000 0.00000 1.94280 A5 1.95571 -0.00036 -0.00000 -0.00001 -0.00001 1.95570 A6 1.87052 0.00000 -0.00000 0.00001 0.00001 1.87053 A7 1.95037 -0.00001 0.00000 -0.00002 -0.00002 1.95035 A8 1.94280 0.00036 0.00000 -0.00000 0.00000 1.94280 A9 1.95570 -0.00036 -0.00000 -0.00001 -0.00001 1.95569 A10 1.85509 0.00067 0.00001 0.00001 0.00001 1.85511 A11 1.88437 -0.00064 -0.00001 0.00001 0.00000 1.88437 A12 1.87052 0.00000 -0.00000 0.00001 0.00001 1.87053 D1 1.83259 -0.00198 0.00000 0.00000 0.00000 1.83259 D2 -2.37938 -0.00090 0.00001 -0.00000 0.00001 -2.37937 D3 -0.28496 -0.00089 0.00001 0.00001 0.00002 -0.28494 D4 -2.37938 -0.00090 0.00001 -0.00000 0.00001 -2.37937 D5 -0.30816 0.00018 0.00002 -0.00001 0.00001 -0.30815 D6 1.78625 0.00019 0.00002 0.00000 0.00003 1.78628 D7 -0.28496 -0.00089 0.00001 0.00001 0.00002 -0.28494 D8 1.78626 0.00019 0.00002 0.00000 0.00003 1.78628 D9 -2.40251 0.00020 0.00002 0.00001 0.00004 -2.40248 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000034 0.001800 YES RMS Displacement 0.000014 0.001200 YES Predicted change in Energy=-5.854051D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0918 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5403 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0923 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0911 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0918 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0923 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0911 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.748 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.289 -DE/DX = 0.0007 ! ! A3 A(1,2,6) 107.9662 -DE/DX = -0.0006 ! ! A4 A(3,2,5) 111.3144 -DE/DX = 0.0004 ! ! A5 A(3,2,6) 112.0537 -DE/DX = -0.0004 ! ! A6 A(5,2,6) 107.1728 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.7479 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.3143 -DE/DX = 0.0004 ! ! A9 A(2,3,8) 112.0535 -DE/DX = -0.0004 ! ! A10 A(4,3,7) 106.289 -DE/DX = 0.0007 ! ! A11 A(4,3,8) 107.9665 -DE/DX = -0.0006 ! ! A12 A(7,3,8) 107.1729 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 104.9998 -DE/DX = -0.002 ! ! D2 D(1,2,3,7) -136.3283 -DE/DX = -0.0009 ! ! D3 D(1,2,3,8) -16.3271 -DE/DX = -0.0009 ! ! D4 D(5,2,3,4) -136.3282 -DE/DX = -0.0009 ! ! D5 D(5,2,3,7) -17.6563 -DE/DX = 0.0002 ! ! D6 D(5,2,3,8) 102.3449 -DE/DX = 0.0002 ! ! D7 D(6,2,3,4) -16.327 -DE/DX = -0.0009 ! ! D8 D(6,2,3,7) 102.3449 -DE/DX = 0.0002 ! ! D9 D(6,2,3,8) -137.6539 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00079553 RMS(Int)= 0.00126427 Iteration 2 RMS(Cart)= 0.00000122 RMS(Int)= 0.00126427 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126427 Iteration 1 RMS(Cart)= 0.00046725 RMS(Int)= 0.00074228 Iteration 2 RMS(Cart)= 0.00027446 RMS(Int)= 0.00082736 Iteration 3 RMS(Cart)= 0.00016120 RMS(Int)= 0.00094204 Iteration 4 RMS(Cart)= 0.00009467 RMS(Int)= 0.00102447 Iteration 5 RMS(Cart)= 0.00005560 RMS(Int)= 0.00107681 Iteration 6 RMS(Cart)= 0.00003265 RMS(Int)= 0.00110871 Iteration 7 RMS(Cart)= 0.00001917 RMS(Int)= 0.00112780 Iteration 8 RMS(Cart)= 0.00001126 RMS(Int)= 0.00113912 Iteration 9 RMS(Cart)= 0.00000661 RMS(Int)= 0.00114581 Iteration 10 RMS(Cart)= 0.00000388 RMS(Int)= 0.00114976 Iteration 11 RMS(Cart)= 0.00000228 RMS(Int)= 0.00115208 Iteration 12 RMS(Cart)= 0.00000134 RMS(Int)= 0.00115344 Iteration 13 RMS(Cart)= 0.00000079 RMS(Int)= 0.00115424 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.148552 -0.800246 0.363695 2 6 0 0.003668 0.004542 1.085569 3 6 0 1.433896 -0.004541 1.657280 4 1 0 2.041775 0.800248 1.239245 5 1 0 -0.737778 -0.149776 1.872628 6 1 0 -0.237698 0.949538 0.596396 7 1 0 1.428501 0.149777 2.738564 8 1 0 1.945948 -0.949540 1.469275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091767 0.000000 3 C 2.193320 1.540289 0.000000 4 H 2.850562 2.193318 1.091767 0.000000 5 H 1.745616 1.092254 2.187153 3.004935 0.000000 6 H 1.767439 1.091131 2.197719 2.373086 1.757083 7 H 3.004937 2.187153 1.092254 1.745616 2.352094 8 H 2.373084 2.197716 1.091130 1.767442 2.829258 6 7 8 6 H 0.000000 7 H 2.829262 0.000000 8 H 3.022701 1.757084 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.2384102 19.7141613 19.6481143 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0713791941 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.69D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000458 0.000674 -0.001145 Rot= 1.000000 -0.000056 -0.000000 0.000141 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8547534181 A.U. after 6 cycles NFock= 6 Conv=0.29D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000826040 0.001719341 -0.002102525 2 6 -0.000889616 -0.002771765 0.002144442 3 6 -0.000833716 0.002771803 0.002166793 4 1 0.000850861 -0.001719356 -0.002092551 5 1 -0.000069618 0.000156863 0.000060553 6 1 0.000102823 -0.000121189 -0.000114666 7 1 0.000008657 -0.000156895 0.000091888 8 1 0.000004569 0.000121200 -0.000153933 ------------------------------------------------------------------- Cartesian Forces: Max 0.002771803 RMS 0.001329266 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002285510 RMS 0.000675485 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 212 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01164 0.05208 0.05301 0.05393 0.15972 Eigenvalues --- 0.16000 0.16000 0.16000 0.16103 0.16672 Eigenvalues --- 0.28275 0.34626 0.34636 0.34636 0.34636 Eigenvalues --- 0.34647 0.355661000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.41262553D-06 EMin= 1.16382364D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00364314 RMS(Int)= 0.00001062 Iteration 2 RMS(Cart)= 0.00001017 RMS(Int)= 0.00000217 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000217 Iteration 1 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000074 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06314 0.00001 0.00000 -0.00003 -0.00003 2.06311 R2 2.91072 0.00003 0.00000 0.00029 0.00029 2.91101 R3 2.06406 0.00007 0.00000 -0.00005 -0.00005 2.06401 R4 2.06194 -0.00008 0.00000 0.00000 0.00000 2.06194 R5 2.06314 0.00001 0.00000 -0.00003 -0.00003 2.06311 R6 2.06406 0.00007 0.00000 -0.00005 -0.00005 2.06401 R7 2.06194 -0.00008 0.00000 0.00000 0.00000 2.06194 A1 1.95038 0.00003 0.00000 0.00003 0.00002 1.95040 A2 1.85215 0.00078 0.00000 0.00324 0.00324 1.85539 A3 1.88720 -0.00077 0.00000 -0.00326 -0.00327 1.88393 A4 1.94124 0.00046 0.00000 0.00182 0.00182 1.94305 A5 1.95725 -0.00047 0.00000 -0.00161 -0.00161 1.95564 A6 1.87051 0.00001 0.00000 -0.00008 -0.00008 1.87043 A7 1.95038 0.00003 0.00000 0.00003 0.00002 1.95040 A8 1.94123 0.00046 0.00000 0.00182 0.00182 1.94305 A9 1.95725 -0.00047 0.00000 -0.00161 -0.00161 1.95564 A10 1.85215 0.00078 0.00000 0.00324 0.00324 1.85539 A11 1.88720 -0.00077 0.00000 -0.00326 -0.00327 1.88394 A12 1.87052 0.00001 0.00000 -0.00008 -0.00008 1.87043 D1 1.84132 -0.00229 0.00000 0.00000 0.00000 1.84132 D2 -2.37541 -0.00097 0.00000 0.00531 0.00532 -2.37009 D3 -0.28102 -0.00096 0.00000 0.00537 0.00537 -0.27565 D4 -2.37540 -0.00097 0.00000 0.00531 0.00532 -2.37009 D5 -0.30894 0.00034 0.00000 0.01063 0.01063 -0.29831 D6 1.78544 0.00035 0.00000 0.01068 0.01068 1.79612 D7 -0.28102 -0.00096 0.00000 0.00537 0.00537 -0.27565 D8 1.78544 0.00035 0.00000 0.01068 0.01068 1.79613 D9 -2.40336 0.00036 0.00000 0.01074 0.01074 -2.39262 Item Value Threshold Converged? Maximum Force 0.000130 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.008015 0.001800 NO RMS Displacement 0.003644 0.001200 NO Predicted change in Energy=-3.696368D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.148346 -0.801469 0.365194 2 6 0 0.003111 0.003731 1.086746 3 6 0 1.433488 -0.003730 1.658517 4 1 0 2.040593 0.801471 1.240188 5 1 0 -0.739896 -0.145535 1.873269 6 1 0 -0.235707 0.946938 0.592887 7 1 0 1.429594 0.145536 2.740489 8 1 0 1.946925 -0.946939 1.465361 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091753 0.000000 3 C 2.193461 1.540441 0.000000 4 H 2.850699 2.193460 1.091753 0.000000 5 H 1.747705 1.092226 2.188568 3.004784 0.000000 6 H 1.765333 1.091133 2.196714 2.371013 1.757009 7 H 3.004786 2.188567 1.092226 1.747705 2.354460 8 H 2.371011 2.196711 1.091132 1.765337 2.833311 6 7 8 6 H 0.000000 7 H 2.833314 0.000000 8 H 3.018587 1.757010 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.2436068 19.7041426 19.6509460 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0695211356 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.69D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000507 -0.000750 0.001268 Rot= 1.000000 0.000063 -0.000000 -0.000157 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8547571229 A.U. after 6 cycles NFock= 6 Conv=0.41D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000731408 0.001480407 -0.001805816 2 6 -0.000735795 -0.002257621 0.001804317 3 6 -0.000710722 0.002257625 0.001814365 4 1 0.000714923 -0.001480400 -0.001812348 5 1 0.000000445 0.000000302 0.000000985 6 1 0.000001700 0.000000296 -0.000000471 7 1 -0.000001054 -0.000000316 0.000000438 8 1 -0.000000905 -0.000000292 -0.000001471 ------------------------------------------------------------------- Cartesian Forces: Max 0.002257625 RMS 0.001113601 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001935432 RMS 0.000569325 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 212 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.70D-06 DEPred=-3.70D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.50D-02 DXNew= 5.0454D-01 7.4998D-02 Trust test= 1.00D+00 RLast= 2.50D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01161 0.05226 0.05300 0.05374 0.15971 Eigenvalues --- 0.16000 0.16000 0.16000 0.16102 0.16670 Eigenvalues --- 0.28276 0.34626 0.34636 0.34636 0.34636 Eigenvalues --- 0.34647 0.355651000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.16102402D-02 Quartic linear search produced a step of 0.00219. Iteration 1 RMS(Cart)= 0.00001434 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06311 0.00000 -0.00000 0.00000 0.00000 2.06311 R2 2.91101 -0.00000 0.00000 -0.00000 -0.00000 2.91101 R3 2.06401 0.00000 -0.00000 0.00000 0.00000 2.06401 R4 2.06194 0.00000 0.00000 0.00000 0.00000 2.06194 R5 2.06311 0.00000 -0.00000 0.00000 0.00000 2.06311 R6 2.06401 0.00000 -0.00000 0.00000 0.00000 2.06401 R7 2.06194 0.00000 0.00000 0.00000 0.00000 2.06194 A1 1.95040 -0.00001 0.00000 -0.00002 -0.00002 1.95039 A2 1.85539 0.00066 0.00001 0.00001 0.00001 1.85540 A3 1.88393 -0.00063 -0.00001 0.00001 0.00000 1.88393 A4 1.94305 0.00035 0.00000 -0.00000 0.00000 1.94305 A5 1.95564 -0.00035 -0.00000 -0.00001 -0.00001 1.95564 A6 1.87043 0.00000 -0.00000 0.00001 0.00001 1.87045 A7 1.95040 -0.00001 0.00000 -0.00002 -0.00002 1.95038 A8 1.94305 0.00035 0.00000 -0.00000 0.00000 1.94305 A9 1.95564 -0.00035 -0.00000 -0.00001 -0.00001 1.95563 A10 1.85539 0.00066 0.00001 0.00001 0.00001 1.85540 A11 1.88394 -0.00063 -0.00001 0.00001 0.00000 1.88394 A12 1.87043 0.00000 -0.00000 0.00001 0.00001 1.87045 D1 1.84132 -0.00194 0.00000 0.00000 0.00000 1.84132 D2 -2.37009 -0.00088 0.00001 -0.00000 0.00001 -2.37008 D3 -0.27565 -0.00087 0.00001 0.00001 0.00002 -0.27564 D4 -2.37009 -0.00088 0.00001 -0.00000 0.00001 -2.37008 D5 -0.29831 0.00018 0.00002 -0.00001 0.00001 -0.29830 D6 1.79612 0.00019 0.00002 0.00000 0.00003 1.79615 D7 -0.27565 -0.00087 0.00001 0.00001 0.00002 -0.27563 D8 1.79613 0.00019 0.00002 0.00000 0.00003 1.79615 D9 -2.39262 0.00020 0.00002 0.00001 0.00004 -2.39259 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000033 0.001800 YES RMS Displacement 0.000014 0.001200 YES Predicted change in Energy=-5.705681D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0918 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5404 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0922 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0911 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0918 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0922 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0911 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.75 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.3058 -DE/DX = 0.0007 ! ! A3 A(1,2,6) 107.9413 -DE/DX = -0.0006 ! ! A4 A(3,2,5) 111.3286 -DE/DX = 0.0003 ! ! A5 A(3,2,6) 112.0502 -DE/DX = -0.0003 ! ! A6 A(5,2,6) 107.1679 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.7499 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.3286 -DE/DX = 0.0003 ! ! A9 A(2,3,8) 112.0499 -DE/DX = -0.0003 ! ! A10 A(4,3,7) 106.3058 -DE/DX = 0.0007 ! ! A11 A(4,3,8) 107.9416 -DE/DX = -0.0006 ! ! A12 A(7,3,8) 107.168 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 105.4998 -DE/DX = -0.0019 ! ! D2 D(1,2,3,7) -135.7961 -DE/DX = -0.0009 ! ! D3 D(1,2,3,8) -15.7938 -DE/DX = -0.0009 ! ! D4 D(5,2,3,4) -135.796 -DE/DX = -0.0009 ! ! D5 D(5,2,3,7) -17.092 -DE/DX = 0.0002 ! ! D6 D(5,2,3,8) 102.9104 -DE/DX = 0.0002 ! ! D7 D(6,2,3,4) -15.7936 -DE/DX = -0.0009 ! ! D8 D(6,2,3,7) 102.9104 -DE/DX = 0.0002 ! ! D9 D(6,2,3,8) -137.0873 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00079626 RMS(Int)= 0.00126425 Iteration 2 RMS(Cart)= 0.00000122 RMS(Int)= 0.00126425 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126425 Iteration 1 RMS(Cart)= 0.00046766 RMS(Int)= 0.00074225 Iteration 2 RMS(Cart)= 0.00027469 RMS(Int)= 0.00082733 Iteration 3 RMS(Cart)= 0.00016133 RMS(Int)= 0.00094200 Iteration 4 RMS(Cart)= 0.00009475 RMS(Int)= 0.00102442 Iteration 5 RMS(Cart)= 0.00005564 RMS(Int)= 0.00107676 Iteration 6 RMS(Cart)= 0.00003268 RMS(Int)= 0.00110865 Iteration 7 RMS(Cart)= 0.00001919 RMS(Int)= 0.00112774 Iteration 8 RMS(Cart)= 0.00001127 RMS(Int)= 0.00113906 Iteration 9 RMS(Cart)= 0.00000662 RMS(Int)= 0.00114575 Iteration 10 RMS(Cart)= 0.00000389 RMS(Int)= 0.00114970 Iteration 11 RMS(Cart)= 0.00000228 RMS(Int)= 0.00115202 Iteration 12 RMS(Cart)= 0.00000134 RMS(Int)= 0.00115338 Iteration 13 RMS(Cart)= 0.00000079 RMS(Int)= 0.00115418 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.149942 -0.803027 0.367088 2 6 0 0.003553 0.004456 1.085654 3 6 0 1.433921 -0.004455 1.657421 4 1 0 2.040443 0.803029 1.242660 5 1 0 -0.738313 -0.144930 1.873231 6 1 0 -0.236131 0.947617 0.592127 7 1 0 1.428473 0.144931 2.739370 8 1 0 1.947756 -0.947619 1.465102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091754 0.000000 3 C 2.193467 1.540438 0.000000 4 H 2.853739 2.193466 1.091754 0.000000 5 H 1.745778 1.092226 2.187443 3.002954 0.000000 6 H 1.767152 1.091133 2.197810 2.372106 1.757007 7 H 3.002955 2.187443 1.092227 1.745778 2.351420 8 H 2.372104 2.197807 1.091133 1.767156 2.832992 6 7 8 6 H 0.000000 7 H 2.832995 0.000000 8 H 3.020492 1.757008 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.2449008 19.7098772 19.6453802 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0696568981 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.69D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000459 0.000670 -0.001149 Rot= 1.000000 -0.000056 -0.000000 0.000140 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8547130391 A.U. after 6 cycles NFock= 6 Conv=0.29D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000810385 0.001672073 -0.002063605 2 6 -0.000873278 -0.002698253 0.002106426 3 6 -0.000819351 0.002698291 0.002127999 4 1 0.000835382 -0.001672097 -0.002053566 5 1 -0.000069168 0.000157355 0.000059802 6 1 0.000102526 -0.000121936 -0.000114507 7 1 0.000008835 -0.000157372 0.000091037 8 1 0.000004669 0.000121939 -0.000153586 ------------------------------------------------------------------- Cartesian Forces: Max 0.002698291 RMS 0.001299453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002236453 RMS 0.000661107 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 213 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01161 0.05209 0.05300 0.05391 0.15972 Eigenvalues --- 0.16000 0.16000 0.16000 0.16102 0.16670 Eigenvalues --- 0.28276 0.34626 0.34636 0.34636 0.34636 Eigenvalues --- 0.34647 0.355651000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.44327362D-06 EMin= 1.16090635D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00365647 RMS(Int)= 0.00001070 Iteration 2 RMS(Cart)= 0.00001024 RMS(Int)= 0.00000218 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000218 Iteration 1 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000074 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06312 0.00001 0.00000 -0.00003 -0.00003 2.06309 R2 2.91101 0.00003 0.00000 0.00028 0.00028 2.91129 R3 2.06401 0.00007 0.00000 -0.00005 -0.00005 2.06396 R4 2.06194 -0.00008 0.00000 0.00001 0.00001 2.06195 R5 2.06312 0.00001 0.00000 -0.00003 -0.00003 2.06309 R6 2.06401 0.00007 0.00000 -0.00005 -0.00005 2.06396 R7 2.06194 -0.00008 0.00000 0.00001 0.00001 2.06195 A1 1.95041 0.00003 0.00000 0.00003 0.00002 1.95044 A2 1.85245 0.00077 0.00000 0.00325 0.00325 1.85570 A3 1.88676 -0.00075 0.00000 -0.00327 -0.00328 1.88349 A4 1.94148 0.00045 0.00000 0.00182 0.00182 1.94330 A5 1.95719 -0.00047 0.00000 -0.00162 -0.00162 1.95557 A6 1.87043 0.00001 0.00000 -0.00008 -0.00008 1.87035 A7 1.95041 0.00003 0.00000 0.00003 0.00002 1.95044 A8 1.94148 0.00045 0.00000 0.00182 0.00182 1.94330 A9 1.95719 -0.00047 0.00000 -0.00162 -0.00162 1.95557 A10 1.85245 0.00077 0.00000 0.00325 0.00325 1.85570 A11 1.88677 -0.00075 0.00000 -0.00327 -0.00328 1.88349 A12 1.87043 0.00001 0.00000 -0.00008 -0.00008 1.87035 D1 1.85004 -0.00224 0.00000 0.00000 0.00000 1.85005 D2 -2.36612 -0.00095 0.00000 0.00533 0.00534 -2.36078 D3 -0.27171 -0.00094 0.00000 0.00539 0.00539 -0.26633 D4 -2.36612 -0.00095 0.00000 0.00533 0.00534 -2.36078 D5 -0.29909 0.00033 0.00000 0.01067 0.01067 -0.28842 D6 1.79531 0.00034 0.00000 0.01072 0.01072 1.80603 D7 -0.27171 -0.00094 0.00000 0.00539 0.00539 -0.26632 D8 1.79531 0.00034 0.00000 0.01072 0.01072 1.80603 D9 -2.39347 0.00035 0.00000 0.01078 0.01077 -2.38270 Item Value Threshold Converged? Maximum Force 0.000129 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.008057 0.001800 NO RMS Displacement 0.003658 0.001200 NO Predicted change in Energy=-3.711961D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.149735 -0.804247 0.368596 2 6 0 0.002994 0.003647 1.086841 3 6 0 1.433508 -0.003646 1.658666 4 1 0 2.039254 0.804249 1.243610 5 1 0 -0.740432 -0.140667 1.873854 6 1 0 -0.234128 0.944990 0.588621 7 1 0 1.429578 0.140668 2.741282 8 1 0 1.948722 -0.944992 1.461182 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091739 0.000000 3 C 2.193605 1.540587 0.000000 4 H 2.853872 2.193604 1.091739 0.000000 5 H 1.747874 1.092199 2.188857 3.002786 0.000000 6 H 1.765040 1.091136 2.196797 2.370039 1.756935 7 H 3.002788 2.188857 1.092199 1.747874 2.353832 8 H 2.370036 2.196794 1.091135 1.765043 2.837038 6 7 8 6 H 0.000000 7 H 2.837041 0.000000 8 H 3.016327 1.756936 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.2499741 19.6999351 19.6482958 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0678398547 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.69D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000510 -0.000748 0.001277 Rot= 1.000000 0.000062 -0.000000 -0.000156 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8547167594 A.U. after 6 cycles NFock= 6 Conv=0.41D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000714447 0.001433447 -0.001764563 2 6 -0.000718564 -0.002186048 0.001763141 3 6 -0.000694824 0.002186052 0.001772666 4 1 0.000698780 -0.001433450 -0.001770768 5 1 0.000000424 0.000000324 0.000000975 6 1 0.000001693 0.000000305 -0.000000465 7 1 -0.000001045 -0.000000323 0.000000450 8 1 -0.000000910 -0.000000306 -0.000001436 ------------------------------------------------------------------- Cartesian Forces: Max 0.002186052 RMS 0.001083308 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001884909 RMS 0.000554454 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 213 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.72D-06 DEPred=-3.71D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.51D-02 DXNew= 5.0454D-01 7.5259D-02 Trust test= 1.00D+00 RLast= 2.51D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01158 0.05227 0.05299 0.05372 0.15971 Eigenvalues --- 0.16000 0.16000 0.16000 0.16101 0.16668 Eigenvalues --- 0.28277 0.34626 0.34636 0.34636 0.34636 Eigenvalues --- 0.34647 0.355641000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.15816636D-02 Quartic linear search produced a step of 0.00219. Iteration 1 RMS(Cart)= 0.00001414 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06309 0.00000 -0.00000 0.00000 0.00000 2.06309 R2 2.91129 -0.00000 0.00000 -0.00001 -0.00000 2.91128 R3 2.06396 0.00000 -0.00000 0.00000 0.00000 2.06396 R4 2.06195 0.00000 0.00000 0.00000 0.00000 2.06195 R5 2.06309 0.00000 -0.00000 0.00000 0.00000 2.06309 R6 2.06396 0.00000 -0.00000 0.00000 0.00000 2.06396 R7 2.06195 0.00000 0.00000 0.00000 0.00000 2.06195 A1 1.95044 -0.00001 0.00000 -0.00002 -0.00002 1.95042 A2 1.85570 0.00064 0.00001 0.00001 0.00001 1.85571 A3 1.88349 -0.00061 -0.00001 0.00001 0.00000 1.88349 A4 1.94330 0.00034 0.00000 -0.00000 0.00000 1.94330 A5 1.95557 -0.00034 -0.00000 -0.00001 -0.00001 1.95557 A6 1.87035 0.00000 -0.00000 0.00001 0.00001 1.87036 A7 1.95044 -0.00001 0.00000 -0.00002 -0.00002 1.95042 A8 1.94330 0.00034 0.00000 -0.00000 0.00000 1.94330 A9 1.95557 -0.00034 -0.00000 -0.00001 -0.00001 1.95556 A10 1.85570 0.00064 0.00001 0.00001 0.00001 1.85571 A11 1.88349 -0.00061 -0.00001 0.00001 0.00000 1.88349 A12 1.87035 0.00000 -0.00000 0.00001 0.00001 1.87036 D1 1.85005 -0.00188 0.00000 0.00000 0.00000 1.85005 D2 -2.36078 -0.00086 0.00001 -0.00000 0.00001 -2.36077 D3 -0.26633 -0.00085 0.00001 0.00001 0.00002 -0.26631 D4 -2.36078 -0.00086 0.00001 -0.00000 0.00001 -2.36077 D5 -0.28842 0.00017 0.00002 -0.00001 0.00002 -0.28841 D6 1.80603 0.00018 0.00002 0.00000 0.00002 1.80606 D7 -0.26632 -0.00085 0.00001 0.00001 0.00002 -0.26631 D8 1.80603 0.00018 0.00002 0.00000 0.00002 1.80606 D9 -2.38270 0.00019 0.00002 0.00001 0.00003 -2.38266 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000032 0.001800 YES RMS Displacement 0.000014 0.001200 YES Predicted change in Energy=-5.552861D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0917 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5406 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0922 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0911 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0917 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0922 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0911 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.7519 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.3235 -DE/DX = 0.0006 ! ! A3 A(1,2,6) 107.9158 -DE/DX = -0.0006 ! ! A4 A(3,2,5) 111.343 -DE/DX = 0.0003 ! ! A5 A(3,2,6) 112.0462 -DE/DX = -0.0003 ! ! A6 A(5,2,6) 107.1631 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.7518 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.343 -DE/DX = 0.0003 ! ! A9 A(2,3,8) 112.0459 -DE/DX = -0.0003 ! ! A10 A(4,3,7) 106.3235 -DE/DX = 0.0006 ! ! A11 A(4,3,8) 107.9162 -DE/DX = -0.0006 ! ! A12 A(7,3,8) 107.1632 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 105.9998 -DE/DX = -0.0019 ! ! D2 D(1,2,3,7) -135.2628 -DE/DX = -0.0009 ! ! D3 D(1,2,3,8) -15.2594 -DE/DX = -0.0008 ! ! D4 D(5,2,3,4) -135.2628 -DE/DX = -0.0009 ! ! D5 D(5,2,3,7) -16.5254 -DE/DX = 0.0002 ! ! D6 D(5,2,3,8) 103.478 -DE/DX = 0.0002 ! ! D7 D(6,2,3,4) -15.2593 -DE/DX = -0.0008 ! ! D8 D(6,2,3,7) 103.4781 -DE/DX = 0.0002 ! ! D9 D(6,2,3,8) -136.5185 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00079700 RMS(Int)= 0.00126423 Iteration 2 RMS(Cart)= 0.00000121 RMS(Int)= 0.00126423 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126423 Iteration 1 RMS(Cart)= 0.00046808 RMS(Int)= 0.00074222 Iteration 2 RMS(Cart)= 0.00027493 RMS(Int)= 0.00082730 Iteration 3 RMS(Cart)= 0.00016147 RMS(Int)= 0.00094197 Iteration 4 RMS(Cart)= 0.00009483 RMS(Int)= 0.00102438 Iteration 5 RMS(Cart)= 0.00005569 RMS(Int)= 0.00107672 Iteration 6 RMS(Cart)= 0.00003270 RMS(Int)= 0.00110860 Iteration 7 RMS(Cart)= 0.00001920 RMS(Int)= 0.00112768 Iteration 8 RMS(Cart)= 0.00001128 RMS(Int)= 0.00113901 Iteration 9 RMS(Cart)= 0.00000662 RMS(Int)= 0.00114570 Iteration 10 RMS(Cart)= 0.00000389 RMS(Int)= 0.00114964 Iteration 11 RMS(Cart)= 0.00000228 RMS(Int)= 0.00115196 Iteration 12 RMS(Cart)= 0.00000134 RMS(Int)= 0.00115332 Iteration 13 RMS(Cart)= 0.00000079 RMS(Int)= 0.00115412 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.151331 -0.805796 0.370497 2 6 0 0.003437 0.004367 1.085744 3 6 0 1.433943 -0.004367 1.657566 4 1 0 2.039100 0.805798 1.246088 5 1 0 -0.738843 -0.140066 1.873817 6 1 0 -0.234557 0.945667 0.587857 7 1 0 1.428453 0.140067 2.740159 8 1 0 1.949559 -0.945668 1.460924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091740 0.000000 3 C 2.193611 1.540585 0.000000 4 H 2.856901 2.193609 1.091740 0.000000 5 H 1.745948 1.092199 2.187733 3.000944 0.000000 6 H 1.766860 1.091136 2.197893 2.371149 1.756933 7 H 3.000946 2.187733 1.092199 1.745949 2.350786 8 H 2.371147 2.197890 1.091136 1.766864 2.836720 6 7 8 6 H 0.000000 7 H 2.836723 0.000000 8 H 3.018238 1.756934 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.2512315 19.7056544 19.6427477 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0679739435 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.69D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000461 0.000666 -0.001153 Rot= 1.000000 -0.000056 -0.000000 0.000139 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8546737465 A.U. after 6 cycles NFock= 6 Conv=0.29D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000793998 0.001623990 -0.002022835 2 6 -0.000856189 -0.002623475 0.002066561 3 6 -0.000804256 0.002623512 0.002087347 4 1 0.000819158 -0.001624022 -0.002012734 5 1 -0.000068713 0.000157838 0.000059048 6 1 0.000102226 -0.000122685 -0.000114339 7 1 0.000009011 -0.000157840 0.000090182 8 1 0.000004765 0.000122681 -0.000153231 ------------------------------------------------------------------- Cartesian Forces: Max 0.002623512 RMS 0.001268785 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002185789 RMS 0.000646263 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 214 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01158 0.05210 0.05299 0.05388 0.15972 Eigenvalues --- 0.16000 0.16000 0.16000 0.16102 0.16668 Eigenvalues --- 0.28277 0.34626 0.34636 0.34636 0.34636 Eigenvalues --- 0.34647 0.355641000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.47322202D-06 EMin= 1.15805522D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00366956 RMS(Int)= 0.00001078 Iteration 2 RMS(Cart)= 0.00001031 RMS(Int)= 0.00000220 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000220 Iteration 1 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000074 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06309 0.00001 0.00000 -0.00003 -0.00003 2.06306 R2 2.91128 0.00003 0.00000 0.00027 0.00027 2.91156 R3 2.06396 0.00007 0.00000 -0.00005 -0.00005 2.06390 R4 2.06195 -0.00008 0.00000 0.00001 0.00001 2.06195 R5 2.06309 0.00001 0.00000 -0.00003 -0.00003 2.06306 R6 2.06396 0.00007 0.00000 -0.00005 -0.00005 2.06391 R7 2.06195 -0.00008 0.00000 0.00001 0.00001 2.06195 A1 1.95045 0.00002 0.00000 0.00003 0.00002 1.95047 A2 1.85276 0.00075 0.00000 0.00327 0.00326 1.85602 A3 1.88632 -0.00074 0.00000 -0.00329 -0.00329 1.88303 A4 1.94174 0.00044 0.00000 0.00182 0.00182 1.94356 A5 1.95712 -0.00046 0.00000 -0.00162 -0.00163 1.95550 A6 1.87034 0.00001 0.00000 -0.00008 -0.00008 1.87027 A7 1.95045 0.00002 0.00000 0.00003 0.00002 1.95047 A8 1.94174 0.00044 0.00000 0.00182 0.00182 1.94356 A9 1.95712 -0.00046 0.00000 -0.00162 -0.00163 1.95549 A10 1.85276 0.00075 0.00000 0.00327 0.00326 1.85602 A11 1.88633 -0.00074 0.00000 -0.00328 -0.00329 1.88304 A12 1.87035 0.00001 0.00000 -0.00008 -0.00008 1.87027 D1 1.85877 -0.00219 0.00000 0.00000 0.00000 1.85877 D2 -2.35681 -0.00093 0.00000 0.00535 0.00536 -2.35146 D3 -0.26239 -0.00092 0.00000 0.00541 0.00540 -0.25698 D4 -2.35681 -0.00093 0.00000 0.00535 0.00535 -2.35145 D5 -0.28921 0.00033 0.00000 0.01071 0.01071 -0.27850 D6 1.80522 0.00034 0.00000 0.01076 0.01076 1.81597 D7 -0.26239 -0.00092 0.00000 0.00541 0.00540 -0.25698 D8 1.80522 0.00034 0.00000 0.01076 0.01076 1.81598 D9 -2.38354 0.00035 0.00000 0.01081 0.01081 -2.37274 Item Value Threshold Converged? Maximum Force 0.000129 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.008098 0.001800 NO RMS Displacement 0.003671 0.001200 NO Predicted change in Energy=-3.727212D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.151125 -0.807014 0.372016 2 6 0 0.002876 0.003561 1.086941 3 6 0 1.433524 -0.003560 1.658819 4 1 0 2.037904 0.807016 1.247045 5 1 0 -0.740962 -0.135781 1.874422 6 1 0 -0.232540 0.943014 0.584354 7 1 0 1.429571 0.135782 2.742058 8 1 0 1.950513 -0.943015 1.456997 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091726 0.000000 3 C 2.193745 1.540731 0.000000 4 H 2.857029 2.193743 1.091726 0.000000 5 H 1.748052 1.092171 2.189146 3.000760 0.000000 6 H 1.764741 1.091139 2.196873 2.369086 1.756862 7 H 3.000761 2.189145 1.092172 1.748052 2.353244 8 H 2.369084 2.196870 1.091139 1.764745 2.840758 6 7 8 6 H 0.000000 7 H 2.840762 0.000000 8 H 3.014022 1.756863 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.2561766 19.6957935 19.6457493 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0661997345 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.69D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000514 -0.000746 0.001286 Rot= 1.000000 0.000062 -0.000000 -0.000156 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8546774818 A.U. after 6 cycles NFock= 6 Conv=0.40D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000696758 0.001385718 -0.001721485 2 6 -0.000700605 -0.002113302 0.001720140 3 6 -0.000678196 0.002113305 0.001729141 4 1 0.000681905 -0.001385729 -0.001727364 5 1 0.000000403 0.000000345 0.000000964 6 1 0.000001683 0.000000314 -0.000000457 7 1 -0.000001034 -0.000000330 0.000000462 8 1 -0.000000914 -0.000000319 -0.000001401 ------------------------------------------------------------------- Cartesian Forces: Max 0.002113305 RMS 0.001052179 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001832813 RMS 0.000539121 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 214 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.74D-06 DEPred=-3.73D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.52D-02 DXNew= 5.0454D-01 7.5514D-02 Trust test= 1.00D+00 RLast= 2.52D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01155 0.05229 0.05298 0.05369 0.15971 Eigenvalues --- 0.16000 0.16000 0.16000 0.16100 0.16666 Eigenvalues --- 0.28277 0.34626 0.34636 0.34636 0.34636 Eigenvalues --- 0.34647 0.355641000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.15537651D-02 Quartic linear search produced a step of 0.00218. Iteration 1 RMS(Cart)= 0.00001394 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06306 0.00000 -0.00000 0.00000 0.00000 2.06306 R2 2.91156 -0.00000 0.00000 -0.00001 -0.00000 2.91155 R3 2.06390 0.00000 -0.00000 0.00000 0.00000 2.06391 R4 2.06195 0.00000 0.00000 0.00000 0.00000 2.06196 R5 2.06306 0.00000 -0.00000 0.00000 0.00000 2.06306 R6 2.06391 0.00000 -0.00000 0.00000 0.00000 2.06391 R7 2.06195 0.00000 0.00000 0.00000 0.00000 2.06196 A1 1.95047 -0.00001 0.00000 -0.00002 -0.00002 1.95045 A2 1.85602 0.00062 0.00001 0.00001 0.00001 1.85603 A3 1.88303 -0.00060 -0.00001 0.00001 0.00000 1.88304 A4 1.94356 0.00033 0.00000 -0.00000 0.00000 1.94356 A5 1.95550 -0.00033 -0.00000 -0.00001 -0.00001 1.95549 A6 1.87027 0.00000 -0.00000 0.00001 0.00001 1.87028 A7 1.95047 -0.00001 0.00000 -0.00002 -0.00002 1.95045 A8 1.94356 0.00033 0.00000 -0.00000 0.00000 1.94356 A9 1.95549 -0.00033 -0.00000 -0.00001 -0.00001 1.95548 A10 1.85602 0.00062 0.00001 0.00001 0.00001 1.85603 A11 1.88304 -0.00060 -0.00001 0.00001 0.00000 1.88304 A12 1.87027 0.00000 -0.00000 0.00001 0.00001 1.87028 D1 1.85877 -0.00183 0.00000 0.00000 0.00000 1.85877 D2 -2.35146 -0.00083 0.00001 -0.00000 0.00001 -2.35145 D3 -0.25698 -0.00082 0.00001 0.00001 0.00002 -0.25697 D4 -2.35145 -0.00083 0.00001 -0.00000 0.00001 -2.35145 D5 -0.27850 0.00017 0.00002 -0.00001 0.00002 -0.27848 D6 1.81597 0.00018 0.00002 0.00000 0.00002 1.81600 D7 -0.25698 -0.00082 0.00001 0.00001 0.00002 -0.25696 D8 1.81598 0.00018 0.00002 0.00000 0.00002 1.81600 D9 -2.37274 0.00018 0.00002 0.00001 0.00003 -2.37270 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000031 0.001800 YES RMS Displacement 0.000014 0.001200 YES Predicted change in Energy=-5.395684D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0917 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5407 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0922 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0911 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0917 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0922 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0911 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.7537 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.3419 -DE/DX = 0.0006 ! ! A3 A(1,2,6) 107.8899 -DE/DX = -0.0006 ! ! A4 A(3,2,5) 111.3576 -DE/DX = 0.0003 ! ! A5 A(3,2,6) 112.0418 -DE/DX = -0.0003 ! ! A6 A(5,2,6) 107.1583 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.7536 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.3576 -DE/DX = 0.0003 ! ! A9 A(2,3,8) 112.0415 -DE/DX = -0.0003 ! ! A10 A(4,3,7) 106.342 -DE/DX = 0.0006 ! ! A11 A(4,3,8) 107.8902 -DE/DX = -0.0006 ! ! A12 A(7,3,8) 107.1584 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 106.4998 -DE/DX = -0.0018 ! ! D2 D(1,2,3,7) -134.7285 -DE/DX = -0.0008 ! ! D3 D(1,2,3,8) -14.7241 -DE/DX = -0.0008 ! ! D4 D(5,2,3,4) -134.7284 -DE/DX = -0.0008 ! ! D5 D(5,2,3,7) -15.9567 -DE/DX = 0.0002 ! ! D6 D(5,2,3,8) 104.0477 -DE/DX = 0.0002 ! ! D7 D(6,2,3,4) -14.7239 -DE/DX = -0.0008 ! ! D8 D(6,2,3,7) 104.0478 -DE/DX = 0.0002 ! ! D9 D(6,2,3,8) -135.9478 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00079773 RMS(Int)= 0.00126422 Iteration 2 RMS(Cart)= 0.00000121 RMS(Int)= 0.00126422 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126422 Iteration 1 RMS(Cart)= 0.00046850 RMS(Int)= 0.00074220 Iteration 2 RMS(Cart)= 0.00027517 RMS(Int)= 0.00082727 Iteration 3 RMS(Cart)= 0.00016161 RMS(Int)= 0.00094193 Iteration 4 RMS(Cart)= 0.00009490 RMS(Int)= 0.00102434 Iteration 5 RMS(Cart)= 0.00005573 RMS(Int)= 0.00107667 Iteration 6 RMS(Cart)= 0.00003273 RMS(Int)= 0.00110855 Iteration 7 RMS(Cart)= 0.00001922 RMS(Int)= 0.00112763 Iteration 8 RMS(Cart)= 0.00001128 RMS(Int)= 0.00113895 Iteration 9 RMS(Cart)= 0.00000663 RMS(Int)= 0.00114564 Iteration 10 RMS(Cart)= 0.00000389 RMS(Int)= 0.00114958 Iteration 11 RMS(Cart)= 0.00000228 RMS(Int)= 0.00115190 Iteration 12 RMS(Cart)= 0.00000134 RMS(Int)= 0.00115326 Iteration 13 RMS(Cart)= 0.00000079 RMS(Int)= 0.00115406 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.152721 -0.808554 0.373924 2 6 0 0.003321 0.004277 1.085840 3 6 0 1.433960 -0.004276 1.657716 4 1 0 2.037744 0.808556 1.249528 5 1 0 -0.739368 -0.135184 1.874385 6 1 0 -0.232976 0.943686 0.583585 7 1 0 1.428442 0.135185 2.740933 8 1 0 1.951358 -0.943688 1.456740 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091727 0.000000 3 C 2.193750 1.540728 0.000000 4 H 2.860046 2.193749 1.091727 0.000000 5 H 1.746128 1.092172 2.188022 2.998907 0.000000 6 H 1.766563 1.091140 2.197969 2.370213 1.756861 7 H 2.998908 2.188021 1.092172 1.746129 2.350192 8 H 2.370211 2.197965 1.091140 1.766566 2.840442 6 7 8 6 H 0.000000 7 H 2.840446 0.000000 8 H 3.015940 1.756861 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.2573966 19.7014972 19.6402192 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0663320348 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.69D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000463 0.000662 -0.001157 Rot= 1.000000 -0.000055 -0.000000 0.000138 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8546355730 A.U. after 6 cycles NFock= 6 Conv=0.29D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000776888 0.001575142 -0.001980233 2 6 -0.000838360 -0.002547505 0.002024863 3 6 -0.000788435 0.002547542 0.002044857 4 1 0.000802195 -0.001575179 -0.001970076 5 1 -0.000068252 0.000158310 0.000058293 6 1 0.000101922 -0.000123435 -0.000114159 7 1 0.000009184 -0.000158300 0.000089322 8 1 0.000004858 0.000123426 -0.000152868 ------------------------------------------------------------------- Cartesian Forces: Max 0.002547542 RMS 0.001237287 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002133551 RMS 0.000630962 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 215 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01155 0.05212 0.05298 0.05385 0.15972 Eigenvalues --- 0.16000 0.16000 0.16000 0.16101 0.16666 Eigenvalues --- 0.28277 0.34626 0.34636 0.34636 0.34636 Eigenvalues --- 0.34647 0.355641000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.50243095D-06 EMin= 1.15527192D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00368236 RMS(Int)= 0.00001085 Iteration 2 RMS(Cart)= 0.00001038 RMS(Int)= 0.00000221 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000221 Iteration 1 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000074 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06307 0.00001 0.00000 -0.00003 -0.00003 2.06304 R2 2.91155 0.00002 0.00000 0.00027 0.00027 2.91182 R3 2.06391 0.00007 0.00000 -0.00005 -0.00005 2.06385 R4 2.06196 -0.00008 0.00000 0.00001 0.00001 2.06196 R5 2.06306 0.00001 0.00000 -0.00003 -0.00003 2.06304 R6 2.06391 0.00007 0.00000 -0.00005 -0.00005 2.06385 R7 2.06196 -0.00008 0.00000 0.00001 0.00001 2.06196 A1 1.95048 0.00002 0.00000 0.00002 0.00002 1.95050 A2 1.85308 0.00073 0.00000 0.00328 0.00327 1.85635 A3 1.88587 -0.00072 0.00000 -0.00329 -0.00330 1.88257 A4 1.94199 0.00043 0.00000 0.00183 0.00182 1.94382 A5 1.95705 -0.00045 0.00000 -0.00163 -0.00163 1.95541 A6 1.87026 0.00001 0.00000 -0.00008 -0.00008 1.87018 A7 1.95048 0.00002 0.00000 0.00002 0.00002 1.95050 A8 1.94199 0.00043 0.00000 0.00183 0.00182 1.94381 A9 1.95704 -0.00045 0.00000 -0.00163 -0.00163 1.95541 A10 1.85308 0.00073 0.00000 0.00328 0.00327 1.85635 A11 1.88588 -0.00072 0.00000 -0.00329 -0.00330 1.88258 A12 1.87026 0.00001 0.00000 -0.00008 -0.00008 1.87019 D1 1.86750 -0.00213 0.00000 0.00000 0.00000 1.86750 D2 -2.34748 -0.00091 0.00000 0.00537 0.00537 -2.34211 D3 -0.25304 -0.00090 0.00000 0.00542 0.00542 -0.24762 D4 -2.34748 -0.00091 0.00000 0.00537 0.00537 -2.34211 D5 -0.27928 0.00032 0.00000 0.01074 0.01075 -0.26854 D6 1.81516 0.00033 0.00000 0.01079 0.01079 1.82595 D7 -0.25304 -0.00090 0.00000 0.00542 0.00542 -0.24762 D8 1.81516 0.00033 0.00000 0.01079 0.01079 1.82596 D9 -2.37358 0.00034 0.00000 0.01084 0.01084 -2.36274 Item Value Threshold Converged? Maximum Force 0.000129 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.008139 0.001800 NO RMS Displacement 0.003683 0.001200 NO Predicted change in Energy=-3.742100D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.152515 -0.809768 0.375452 2 6 0 0.002759 0.003473 1.087046 3 6 0 1.433537 -0.003472 1.658977 4 1 0 2.036542 0.809770 1.250493 5 1 0 -0.741487 -0.130877 1.874972 6 1 0 -0.230946 0.941007 0.580087 7 1 0 1.429573 0.130878 2.742819 8 1 0 1.952299 -0.941009 1.452806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091713 0.000000 3 C 2.193880 1.540870 0.000000 4 H 2.860170 2.193879 1.091713 0.000000 5 H 1.748239 1.092144 2.189433 2.998706 0.000000 6 H 1.764438 1.091144 2.196940 2.368157 1.756791 7 H 2.998707 2.189432 1.092144 1.748240 2.352695 8 H 2.368155 2.196937 1.091144 1.764442 2.844472 6 7 8 6 H 0.000000 7 H 2.844475 0.000000 8 H 3.011674 1.756792 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.2622084 19.6917222 19.6433093 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0646024568 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.69D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000518 -0.000744 0.001295 Rot= 1.000000 0.000062 -0.000000 -0.000155 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8546393231 A.U. after 6 cycles NFock= 6 Conv=0.40D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000678350 0.001337268 -0.001676604 2 6 -0.000681928 -0.002039460 0.001675335 3 6 -0.000660844 0.002039462 0.001683814 4 1 0.000664308 -0.001337286 -0.001682157 5 1 0.000000381 0.000000365 0.000000952 6 1 0.000001672 0.000000323 -0.000000447 7 1 -0.000001022 -0.000000339 0.000000473 8 1 -0.000000917 -0.000000332 -0.000001366 ------------------------------------------------------------------- Cartesian Forces: Max 0.002039462 RMS 0.001020238 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001779178 RMS 0.000523336 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 215 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.75D-06 DEPred=-3.74D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.53D-02 DXNew= 5.0454D-01 7.5764D-02 Trust test= 1.00D+00 RLast= 2.53D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01153 0.05230 0.05297 0.05366 0.15971 Eigenvalues --- 0.16000 0.16000 0.16000 0.16100 0.16665 Eigenvalues --- 0.28278 0.34626 0.34636 0.34636 0.34636 Eigenvalues --- 0.34647 0.355631000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.15265593D-02 Quartic linear search produced a step of 0.00217. Iteration 1 RMS(Cart)= 0.00001373 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06304 0.00000 -0.00000 0.00000 0.00000 2.06304 R2 2.91182 -0.00000 0.00000 -0.00001 -0.00000 2.91182 R3 2.06385 0.00000 -0.00000 0.00000 0.00000 2.06385 R4 2.06196 0.00000 0.00000 0.00000 0.00000 2.06196 R5 2.06304 0.00000 -0.00000 0.00000 0.00000 2.06304 R6 2.06385 0.00000 -0.00000 0.00000 0.00000 2.06385 R7 2.06196 0.00000 0.00000 0.00000 0.00000 2.06196 A1 1.95050 -0.00001 0.00000 -0.00002 -0.00002 1.95048 A2 1.85635 0.00060 0.00001 0.00001 0.00001 1.85637 A3 1.88257 -0.00058 -0.00001 0.00001 0.00000 1.88257 A4 1.94382 0.00032 0.00000 -0.00000 0.00000 1.94382 A5 1.95541 -0.00032 -0.00000 -0.00001 -0.00001 1.95540 A6 1.87018 0.00000 -0.00000 0.00001 0.00001 1.87020 A7 1.95050 -0.00001 0.00000 -0.00002 -0.00002 1.95048 A8 1.94381 0.00032 0.00000 -0.00000 0.00000 1.94381 A9 1.95541 -0.00032 -0.00000 -0.00001 -0.00001 1.95540 A10 1.85635 0.00060 0.00001 0.00001 0.00001 1.85637 A11 1.88258 -0.00058 -0.00001 0.00001 0.00000 1.88258 A12 1.87019 0.00000 -0.00000 0.00001 0.00001 1.87020 D1 1.86750 -0.00178 0.00000 0.00000 0.00000 1.86750 D2 -2.34211 -0.00081 0.00001 -0.00000 0.00001 -2.34210 D3 -0.24762 -0.00080 0.00001 0.00001 0.00002 -0.24761 D4 -2.34211 -0.00081 0.00001 -0.00000 0.00001 -2.34210 D5 -0.26854 0.00016 0.00002 -0.00001 0.00002 -0.26852 D6 1.82595 0.00017 0.00002 0.00000 0.00002 1.82598 D7 -0.24762 -0.00080 0.00001 0.00001 0.00002 -0.24760 D8 1.82596 0.00017 0.00002 0.00000 0.00002 1.82598 D9 -2.36274 0.00018 0.00002 0.00001 0.00003 -2.36271 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000031 0.001800 YES RMS Displacement 0.000014 0.001200 YES Predicted change in Energy=-5.234245D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0917 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5409 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0921 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0911 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0917 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0921 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0911 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.7555 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.3612 -DE/DX = 0.0006 ! ! A3 A(1,2,6) 107.8634 -DE/DX = -0.0006 ! ! A4 A(3,2,5) 111.3724 -DE/DX = 0.0003 ! ! A5 A(3,2,6) 112.037 -DE/DX = -0.0003 ! ! A6 A(5,2,6) 107.1537 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.7554 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.3723 -DE/DX = 0.0003 ! ! A9 A(2,3,8) 112.0367 -DE/DX = -0.0003 ! ! A10 A(4,3,7) 106.3612 -DE/DX = 0.0006 ! ! A11 A(4,3,8) 107.8638 -DE/DX = -0.0006 ! ! A12 A(7,3,8) 107.1537 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 106.9998 -DE/DX = -0.0018 ! ! D2 D(1,2,3,7) -134.1931 -DE/DX = -0.0008 ! ! D3 D(1,2,3,8) -14.1877 -DE/DX = -0.0008 ! ! D4 D(5,2,3,4) -134.193 -DE/DX = -0.0008 ! ! D5 D(5,2,3,7) -15.386 -DE/DX = 0.0002 ! ! D6 D(5,2,3,8) 104.6194 -DE/DX = 0.0002 ! ! D7 D(6,2,3,4) -14.1875 -DE/DX = -0.0008 ! ! D8 D(6,2,3,7) 104.6196 -DE/DX = 0.0002 ! ! D9 D(6,2,3,8) -135.3751 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00079846 RMS(Int)= 0.00126420 Iteration 2 RMS(Cart)= 0.00000121 RMS(Int)= 0.00126420 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126420 Iteration 1 RMS(Cart)= 0.00046892 RMS(Int)= 0.00074217 Iteration 2 RMS(Cart)= 0.00027541 RMS(Int)= 0.00082724 Iteration 3 RMS(Cart)= 0.00016174 RMS(Int)= 0.00094190 Iteration 4 RMS(Cart)= 0.00009498 RMS(Int)= 0.00102430 Iteration 5 RMS(Cart)= 0.00005578 RMS(Int)= 0.00107662 Iteration 6 RMS(Cart)= 0.00003275 RMS(Int)= 0.00110850 Iteration 7 RMS(Cart)= 0.00001923 RMS(Int)= 0.00112758 Iteration 8 RMS(Cart)= 0.00001129 RMS(Int)= 0.00113890 Iteration 9 RMS(Cart)= 0.00000663 RMS(Int)= 0.00114558 Iteration 10 RMS(Cart)= 0.00000389 RMS(Int)= 0.00114952 Iteration 11 RMS(Cart)= 0.00000229 RMS(Int)= 0.00115184 Iteration 12 RMS(Cart)= 0.00000134 RMS(Int)= 0.00115320 Iteration 13 RMS(Cart)= 0.00000079 RMS(Int)= 0.00115400 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.154112 -0.811300 0.377369 2 6 0 0.003205 0.004185 1.085942 3 6 0 1.433975 -0.004184 1.657869 4 1 0 2.036377 0.811301 1.252982 5 1 0 -0.739888 -0.130284 1.874936 6 1 0 -0.231387 0.941676 0.579314 7 1 0 1.428439 0.130285 2.741690 8 1 0 1.953152 -0.941678 1.452550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091714 0.000000 3 C 2.193886 1.540867 0.000000 4 H 2.863176 2.193885 1.091714 0.000000 5 H 1.746317 1.092144 2.188309 2.996841 0.000000 6 H 1.766261 1.091144 2.198036 2.369300 1.756789 7 H 2.996842 2.188308 1.092145 1.746317 2.349638 8 H 2.369298 2.198033 1.091144 1.766264 2.844157 6 7 8 6 H 0.000000 7 H 2.844160 0.000000 8 H 3.013598 1.756790 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.2633904 19.6974097 19.6377974 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0647328538 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.69D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000464 0.000658 -0.001161 Rot= 1.000000 -0.000055 0.000000 0.000138 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8545985507 A.U. after 6 cycles NFock= 6 Conv=0.29D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000759064 0.001525579 -0.001935822 2 6 -0.000819799 -0.002470423 0.001981356 3 6 -0.000771896 0.002470458 0.002000551 4 1 0.000784502 -0.001525620 -0.001925615 5 1 -0.000067786 0.000158772 0.000057537 6 1 0.000101613 -0.000124187 -0.000113969 7 1 0.000009355 -0.000158751 0.000088457 8 1 0.000004947 0.000124172 -0.000152496 ------------------------------------------------------------------- Cartesian Forces: Max 0.002470458 RMS 0.001204983 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002079777 RMS 0.000615216 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 216 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01153 0.05213 0.05297 0.05383 0.15972 Eigenvalues --- 0.16000 0.16000 0.16000 0.16100 0.16665 Eigenvalues --- 0.28278 0.34626 0.34636 0.34636 0.34636 Eigenvalues --- 0.34647 0.355631000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.53086285D-06 EMin= 1.15255788D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00369489 RMS(Int)= 0.00001093 Iteration 2 RMS(Cart)= 0.00001044 RMS(Int)= 0.00000222 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000222 Iteration 1 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000074 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06304 0.00001 0.00000 -0.00003 -0.00003 2.06301 R2 2.91182 0.00002 0.00000 0.00026 0.00026 2.91208 R3 2.06385 0.00007 0.00000 -0.00005 -0.00005 2.06380 R4 2.06196 -0.00008 0.00000 0.00001 0.00001 2.06197 R5 2.06304 0.00001 0.00000 -0.00003 -0.00003 2.06301 R6 2.06385 0.00007 0.00000 -0.00005 -0.00005 2.06380 R7 2.06196 -0.00008 0.00000 0.00001 0.00001 2.06197 A1 1.95051 0.00002 0.00000 0.00002 0.00002 1.95053 A2 1.85342 0.00071 0.00000 0.00329 0.00329 1.85670 A3 1.88541 -0.00070 0.00000 -0.00330 -0.00331 1.88210 A4 1.94225 0.00042 0.00000 0.00183 0.00183 1.94408 A5 1.95696 -0.00044 0.00000 -0.00164 -0.00164 1.95532 A6 1.87018 0.00001 0.00000 -0.00008 -0.00008 1.87010 A7 1.95051 0.00002 0.00000 0.00002 0.00002 1.95053 A8 1.94225 0.00042 0.00000 0.00183 0.00183 1.94407 A9 1.95696 -0.00044 0.00000 -0.00164 -0.00164 1.95532 A10 1.85342 0.00071 0.00000 0.00329 0.00329 1.85670 A11 1.88542 -0.00070 0.00000 -0.00330 -0.00331 1.88211 A12 1.87018 0.00001 0.00000 -0.00008 -0.00008 1.87010 D1 1.87622 -0.00208 0.00000 0.00000 0.00000 1.87623 D2 -2.33814 -0.00088 0.00000 0.00539 0.00539 -2.33275 D3 -0.24368 -0.00087 0.00000 0.00544 0.00544 -0.23824 D4 -2.33814 -0.00088 0.00000 0.00539 0.00539 -2.33275 D5 -0.26932 0.00032 0.00000 0.01078 0.01078 -0.25854 D6 1.82514 0.00033 0.00000 0.01083 0.01083 1.83597 D7 -0.24368 -0.00087 0.00000 0.00544 0.00544 -0.23824 D8 1.82514 0.00033 0.00000 0.01083 0.01083 1.83597 D9 -2.36359 0.00034 0.00000 0.01088 0.01087 -2.35271 Item Value Threshold Converged? Maximum Force 0.000129 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.008179 0.001800 NO RMS Displacement 0.003696 0.001200 NO Predicted change in Energy=-3.756607D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.153905 -0.812511 0.378906 2 6 0 0.002641 0.003383 1.087157 3 6 0 1.433546 -0.003382 1.659139 4 1 0 2.035169 0.812513 1.253953 5 1 0 -0.742007 -0.125956 1.875504 6 1 0 -0.229344 0.938971 0.575820 7 1 0 1.429582 0.125957 2.743562 8 1 0 1.954079 -0.938972 1.448611 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091700 0.000000 3 C 2.194012 1.541006 0.000000 4 H 2.863294 2.194010 1.091700 0.000000 5 H 1.748435 1.092117 2.189718 2.996623 0.000000 6 H 1.764130 1.091149 2.197000 2.367250 1.756721 7 H 2.996624 2.189718 1.092117 1.748436 2.352187 8 H 2.367248 2.196997 1.091149 1.764134 2.848177 6 7 8 6 H 0.000000 7 H 2.848180 0.000000 8 H 3.009281 1.756722 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.2680641 19.6877254 19.6409779 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0630496760 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.69D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000521 -0.000742 0.001304 Rot= 1.000000 0.000062 -0.000000 -0.000155 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8546023151 A.U. after 6 cycles NFock= 6 Conv=0.39D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000659235 0.001288150 -0.001629944 2 6 -0.000662544 -0.001964601 0.001628750 3 6 -0.000642777 0.001964601 0.001636711 4 1 0.000645996 -0.001288174 -0.001635173 5 1 0.000000359 0.000000384 0.000000939 6 1 0.000001659 0.000000333 -0.000000436 7 1 -0.000001009 -0.000000348 0.000000484 8 1 -0.000000918 -0.000000345 -0.000001331 ------------------------------------------------------------------- Cartesian Forces: Max 0.001964601 RMS 0.000987510 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001724044 RMS 0.000507110 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 216 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.76D-06 DEPred=-3.76D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.53D-02 DXNew= 5.0454D-01 7.6008D-02 Trust test= 1.00D+00 RLast= 2.53D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01150 0.05232 0.05296 0.05364 0.15971 Eigenvalues --- 0.16000 0.16000 0.16000 0.16099 0.16663 Eigenvalues --- 0.28279 0.34627 0.34636 0.34636 0.34636 Eigenvalues --- 0.34647 0.355621000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.15000589D-02 Quartic linear search produced a step of 0.00217. Iteration 1 RMS(Cart)= 0.00001351 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06301 0.00000 -0.00000 0.00000 0.00000 2.06302 R2 2.91208 -0.00000 0.00000 -0.00001 -0.00001 2.91207 R3 2.06380 0.00000 -0.00000 0.00000 0.00000 2.06380 R4 2.06197 0.00000 0.00000 0.00000 0.00000 2.06197 R5 2.06301 0.00000 -0.00000 0.00000 0.00000 2.06302 R6 2.06380 0.00000 -0.00000 0.00000 0.00000 2.06380 R7 2.06197 0.00000 0.00000 0.00000 0.00000 2.06197 A1 1.95053 -0.00001 0.00000 -0.00002 -0.00002 1.95051 A2 1.85670 0.00058 0.00001 0.00001 0.00001 1.85671 A3 1.88210 -0.00056 -0.00001 0.00001 0.00000 1.88210 A4 1.94408 0.00031 0.00000 -0.00000 0.00000 1.94408 A5 1.95532 -0.00031 -0.00000 -0.00001 -0.00001 1.95531 A6 1.87010 0.00000 -0.00000 0.00001 0.00001 1.87012 A7 1.95053 -0.00001 0.00000 -0.00002 -0.00002 1.95051 A8 1.94407 0.00031 0.00000 -0.00000 0.00000 1.94407 A9 1.95532 -0.00031 -0.00000 -0.00001 -0.00001 1.95531 A10 1.85670 0.00058 0.00001 0.00001 0.00001 1.85672 A11 1.88211 -0.00056 -0.00001 0.00001 0.00000 1.88211 A12 1.87010 0.00000 -0.00000 0.00001 0.00001 1.87012 D1 1.87623 -0.00172 0.00000 0.00000 0.00000 1.87623 D2 -2.33275 -0.00078 0.00001 -0.00000 0.00001 -2.33274 D3 -0.23824 -0.00078 0.00001 0.00000 0.00002 -0.23823 D4 -2.33275 -0.00078 0.00001 -0.00000 0.00001 -2.33274 D5 -0.25854 0.00016 0.00002 -0.00001 0.00002 -0.25852 D6 1.83597 0.00017 0.00002 0.00000 0.00002 1.83599 D7 -0.23824 -0.00078 0.00001 0.00000 0.00002 -0.23822 D8 1.83597 0.00017 0.00002 0.00000 0.00002 1.83599 D9 -2.35271 0.00017 0.00002 0.00001 0.00003 -2.35268 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000030 0.001800 YES RMS Displacement 0.000013 0.001200 YES Predicted change in Energy=-5.068645D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0917 -DE/DX = 0.0 ! ! R2 R(2,3) 1.541 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0921 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0911 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0917 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0921 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0911 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.7571 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.3811 -DE/DX = 0.0006 ! ! A3 A(1,2,6) 107.8365 -DE/DX = -0.0006 ! ! A4 A(3,2,5) 111.3873 -DE/DX = 0.0003 ! ! A5 A(3,2,6) 112.0317 -DE/DX = -0.0003 ! ! A6 A(5,2,6) 107.1491 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.757 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.3873 -DE/DX = 0.0003 ! ! A9 A(2,3,8) 112.0315 -DE/DX = -0.0003 ! ! A10 A(4,3,7) 106.3812 -DE/DX = 0.0006 ! ! A11 A(4,3,8) 107.8368 -DE/DX = -0.0006 ! ! A12 A(7,3,8) 107.1491 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 107.4998 -DE/DX = -0.0017 ! ! D2 D(1,2,3,7) -133.6567 -DE/DX = -0.0008 ! ! D3 D(1,2,3,8) -13.6504 -DE/DX = -0.0008 ! ! D4 D(5,2,3,4) -133.6566 -DE/DX = -0.0008 ! ! D5 D(5,2,3,7) -14.8131 -DE/DX = 0.0002 ! ! D6 D(5,2,3,8) 105.1931 -DE/DX = 0.0002 ! ! D7 D(6,2,3,4) -13.6502 -DE/DX = -0.0008 ! ! D8 D(6,2,3,7) 105.1933 -DE/DX = 0.0002 ! ! D9 D(6,2,3,8) -134.8004 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00079919 RMS(Int)= 0.00126419 Iteration 2 RMS(Cart)= 0.00000121 RMS(Int)= 0.00126419 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126419 Iteration 1 RMS(Cart)= 0.00046933 RMS(Int)= 0.00074215 Iteration 2 RMS(Cart)= 0.00027565 RMS(Int)= 0.00082722 Iteration 3 RMS(Cart)= 0.00016188 RMS(Int)= 0.00094187 Iteration 4 RMS(Cart)= 0.00009506 RMS(Int)= 0.00102426 Iteration 5 RMS(Cart)= 0.00005582 RMS(Int)= 0.00107658 Iteration 6 RMS(Cart)= 0.00003278 RMS(Int)= 0.00110845 Iteration 7 RMS(Cart)= 0.00001925 RMS(Int)= 0.00112753 Iteration 8 RMS(Cart)= 0.00001130 RMS(Int)= 0.00113885 Iteration 9 RMS(Cart)= 0.00000664 RMS(Int)= 0.00114553 Iteration 10 RMS(Cart)= 0.00000390 RMS(Int)= 0.00114947 Iteration 11 RMS(Cart)= 0.00000229 RMS(Int)= 0.00115179 Iteration 12 RMS(Cart)= 0.00000134 RMS(Int)= 0.00115315 Iteration 13 RMS(Cart)= 0.00000079 RMS(Int)= 0.00115395 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.155502 -0.814033 0.380830 2 6 0 0.003089 0.004091 1.086050 3 6 0 1.433985 -0.004090 1.658027 4 1 0 2.034999 0.814035 1.256448 5 1 0 -0.740402 -0.125367 1.875468 6 1 0 -0.229791 0.939636 0.575042 7 1 0 1.428444 0.125368 2.742430 8 1 0 1.954940 -0.939638 1.448355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091701 0.000000 3 C 2.194017 1.541003 0.000000 4 H 2.866289 2.194016 1.091701 0.000000 5 H 1.746514 1.092117 2.188595 2.994748 0.000000 6 H 1.765954 1.091150 2.198096 2.368409 1.756720 7 H 2.994748 2.188594 1.092117 1.746515 2.349124 8 H 2.368407 2.198093 1.091149 1.765958 2.847864 6 7 8 6 H 0.000000 7 H 2.847867 0.000000 8 H 3.011212 1.756720 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.2692071 19.6933964 19.6354845 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0631780533 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.69D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000466 0.000654 -0.001165 Rot= 1.000000 -0.000055 0.000000 0.000137 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8545627107 A.U. after 6 cycles NFock= 6 Conv=0.29D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000740538 0.001475352 -0.001889626 2 6 -0.000800519 -0.002392305 0.001936063 3 6 -0.000754647 0.002392340 0.001954456 4 1 0.000766086 -0.001475396 -0.001879376 5 1 -0.000067314 0.000159224 0.000056780 6 1 0.000101300 -0.000124940 -0.000113768 7 1 0.000009523 -0.000159194 0.000087588 8 1 0.000005032 0.000124920 -0.000152116 ------------------------------------------------------------------- Cartesian Forces: Max 0.002392340 RMS 0.001171898 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002024504 RMS 0.000599037 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 217 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01150 0.05215 0.05296 0.05380 0.15972 Eigenvalues --- 0.16000 0.16000 0.16000 0.16099 0.16663 Eigenvalues --- 0.28279 0.34627 0.34636 0.34636 0.34636 Eigenvalues --- 0.34647 0.355621000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.55848191D-06 EMin= 1.14991440D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00370712 RMS(Int)= 0.00001100 Iteration 2 RMS(Cart)= 0.00001051 RMS(Int)= 0.00000224 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000224 Iteration 1 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000074 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06302 0.00001 0.00000 -0.00003 -0.00003 2.06299 R2 2.91207 0.00002 0.00000 0.00025 0.00025 2.91233 R3 2.06380 0.00007 0.00000 -0.00005 -0.00005 2.06375 R4 2.06197 -0.00008 0.00000 0.00001 0.00001 2.06198 R5 2.06302 0.00001 0.00000 -0.00003 -0.00003 2.06299 R6 2.06380 0.00007 0.00000 -0.00005 -0.00005 2.06375 R7 2.06197 -0.00008 0.00000 0.00001 0.00001 2.06198 A1 1.95054 0.00002 0.00000 0.00002 0.00002 1.95056 A2 1.85377 0.00070 0.00000 0.00330 0.00330 1.85706 A3 1.88494 -0.00069 0.00000 -0.00331 -0.00332 1.88162 A4 1.94251 0.00041 0.00000 0.00183 0.00183 1.94434 A5 1.95687 -0.00043 0.00000 -0.00165 -0.00165 1.95522 A6 1.87010 0.00001 0.00000 -0.00008 -0.00007 1.87003 A7 1.95054 0.00002 0.00000 0.00002 0.00002 1.95056 A8 1.94251 0.00041 0.00000 0.00183 0.00183 1.94434 A9 1.95687 -0.00043 0.00000 -0.00165 -0.00165 1.95522 A10 1.85377 0.00070 0.00000 0.00330 0.00330 1.85706 A11 1.88495 -0.00069 0.00000 -0.00331 -0.00332 1.88163 A12 1.87010 0.00001 0.00000 -0.00008 -0.00008 1.87003 D1 1.88495 -0.00202 0.00000 0.00000 0.00000 1.88495 D2 -2.32878 -0.00086 0.00000 0.00541 0.00541 -2.32337 D3 -0.23430 -0.00085 0.00000 0.00545 0.00545 -0.22885 D4 -2.32878 -0.00086 0.00000 0.00541 0.00541 -2.32337 D5 -0.25932 0.00031 0.00000 0.01082 0.01082 -0.24850 D6 1.83515 0.00032 0.00000 0.01086 0.01086 1.84601 D7 -0.23430 -0.00085 0.00000 0.00545 0.00545 -0.22885 D8 1.83515 0.00032 0.00000 0.01086 0.01086 1.84602 D9 -2.35356 0.00033 0.00000 0.01091 0.01091 -2.34265 Item Value Threshold Converged? Maximum Force 0.000129 0.000450 YES RMS Force 0.000066 0.000300 YES Maximum Displacement 0.008218 0.001800 NO RMS Displacement 0.003708 0.001200 NO Predicted change in Energy=-3.770715D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.155296 -0.815241 0.382376 2 6 0 0.002523 0.003291 1.087274 3 6 0 1.433551 -0.003290 1.659304 4 1 0 2.033784 0.815243 1.257426 5 1 0 -0.742520 -0.121019 1.876018 6 1 0 -0.227734 0.936905 0.571554 7 1 0 1.429600 0.121019 2.744288 8 1 0 1.955854 -0.936906 1.444411 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091688 0.000000 3 C 2.194139 1.541137 0.000000 4 H 2.866403 2.194138 1.091688 0.000000 5 H 1.748640 1.092089 2.190002 2.994513 0.000000 6 H 1.763817 1.091155 2.197052 2.366366 1.756653 7 H 2.994513 2.190002 1.092089 1.748641 2.351719 8 H 2.366363 2.197048 1.091155 1.763821 2.851873 6 7 8 6 H 0.000000 7 H 2.851877 0.000000 8 H 3.006843 1.756654 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.2737379 19.6838072 19.6387576 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0615430167 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.69D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000525 -0.000740 0.001313 Rot= 1.000000 0.000062 -0.000000 -0.000154 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8545664891 A.U. after 5 cycles NFock= 5 Conv=0.10D-07 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000639426 0.001238444 -0.001581515 2 6 -0.000642448 -0.001888805 0.001580410 3 6 -0.000624015 0.001888804 0.001587844 4 1 0.000626966 -0.001238472 -0.001586429 5 1 0.000000350 0.000000404 0.000000911 6 1 0.000001647 0.000000313 -0.000000408 7 1 -0.000000995 -0.000000360 0.000000475 8 1 -0.000000932 -0.000000327 -0.000001288 ------------------------------------------------------------------- Cartesian Forces: Max 0.001888805 RMS 0.000954020 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001667452 RMS 0.000490457 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 217 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.78D-06 DEPred=-3.77D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.54D-02 DXNew= 5.0454D-01 7.6246D-02 Trust test= 1.00D+00 RLast= 2.54D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01147 0.05233 0.05296 0.05361 0.15971 Eigenvalues --- 0.16000 0.16000 0.16000 0.16098 0.16661 Eigenvalues --- 0.28280 0.34627 0.34636 0.34636 0.34636 Eigenvalues --- 0.34647 0.355611000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.14743416D-02 Quartic linear search produced a step of 0.00215. Iteration 1 RMS(Cart)= 0.00001327 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06299 0.00000 -0.00000 0.00000 0.00000 2.06299 R2 2.91233 -0.00000 0.00000 -0.00001 -0.00001 2.91232 R3 2.06375 0.00000 -0.00000 0.00000 0.00000 2.06375 R4 2.06198 0.00000 0.00000 0.00000 0.00000 2.06198 R5 2.06299 0.00000 -0.00000 0.00000 0.00000 2.06299 R6 2.06375 0.00000 -0.00000 0.00000 0.00000 2.06375 R7 2.06198 0.00000 0.00000 0.00000 0.00000 2.06198 A1 1.95056 -0.00001 0.00000 -0.00001 -0.00001 1.95054 A2 1.85706 0.00056 0.00001 0.00001 0.00001 1.85708 A3 1.88162 -0.00054 -0.00001 0.00001 0.00000 1.88163 A4 1.94434 0.00030 0.00000 -0.00000 0.00000 1.94434 A5 1.95522 -0.00030 -0.00000 -0.00001 -0.00001 1.95522 A6 1.87003 0.00000 -0.00000 0.00001 0.00001 1.87004 A7 1.95056 -0.00001 0.00000 -0.00001 -0.00001 1.95054 A8 1.94434 0.00030 0.00000 -0.00000 0.00000 1.94434 A9 1.95522 -0.00030 -0.00000 -0.00001 -0.00001 1.95521 A10 1.85706 0.00056 0.00001 0.00001 0.00001 1.85708 A11 1.88163 -0.00054 -0.00001 0.00001 0.00000 1.88163 A12 1.87003 0.00000 -0.00000 0.00001 0.00001 1.87004 D1 1.88495 -0.00167 0.00000 0.00000 0.00000 1.88495 D2 -2.32337 -0.00076 0.00001 -0.00000 0.00001 -2.32336 D3 -0.22885 -0.00075 0.00001 0.00000 0.00002 -0.22883 D4 -2.32337 -0.00076 0.00001 -0.00000 0.00001 -2.32336 D5 -0.24850 0.00015 0.00002 -0.00001 0.00002 -0.24849 D6 1.84601 0.00016 0.00002 0.00000 0.00002 1.84604 D7 -0.22885 -0.00075 0.00001 0.00000 0.00002 -0.22883 D8 1.84602 0.00016 0.00002 0.00000 0.00002 1.84604 D9 -2.34265 0.00017 0.00002 0.00001 0.00003 -2.34262 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000029 0.001800 YES RMS Displacement 0.000013 0.001200 YES Predicted change in Energy=-4.899270D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0917 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5411 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0921 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0912 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0917 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0921 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0912 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.7587 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.4018 -DE/DX = 0.0006 ! ! A3 A(1,2,6) 107.8091 -DE/DX = -0.0005 ! ! A4 A(3,2,5) 111.4024 -DE/DX = 0.0003 ! ! A5 A(3,2,6) 112.0261 -DE/DX = -0.0003 ! ! A6 A(5,2,6) 107.1446 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.7586 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.4023 -DE/DX = 0.0003 ! ! A9 A(2,3,8) 112.0259 -DE/DX = -0.0003 ! ! A10 A(4,3,7) 106.4019 -DE/DX = 0.0006 ! ! A11 A(4,3,8) 107.8094 -DE/DX = -0.0005 ! ! A12 A(7,3,8) 107.1446 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 107.9998 -DE/DX = -0.0017 ! ! D2 D(1,2,3,7) -133.1192 -DE/DX = -0.0008 ! ! D3 D(1,2,3,8) -13.1122 -DE/DX = -0.0007 ! ! D4 D(5,2,3,4) -133.1192 -DE/DX = -0.0008 ! ! D5 D(5,2,3,7) -14.2383 -DE/DX = 0.0002 ! ! D6 D(5,2,3,8) 105.7688 -DE/DX = 0.0002 ! ! D7 D(6,2,3,4) -13.112 -DE/DX = -0.0007 ! ! D8 D(6,2,3,7) 105.769 -DE/DX = 0.0002 ! ! D9 D(6,2,3,8) -134.224 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00079991 RMS(Int)= 0.00126418 Iteration 2 RMS(Cart)= 0.00000121 RMS(Int)= 0.00126418 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126418 Iteration 1 RMS(Cart)= 0.00046975 RMS(Int)= 0.00074213 Iteration 2 RMS(Cart)= 0.00027588 RMS(Int)= 0.00082719 Iteration 3 RMS(Cart)= 0.00016201 RMS(Int)= 0.00094184 Iteration 4 RMS(Cart)= 0.00009514 RMS(Int)= 0.00102422 Iteration 5 RMS(Cart)= 0.00005586 RMS(Int)= 0.00107654 Iteration 6 RMS(Cart)= 0.00003280 RMS(Int)= 0.00110841 Iteration 7 RMS(Cart)= 0.00001926 RMS(Int)= 0.00112748 Iteration 8 RMS(Cart)= 0.00001131 RMS(Int)= 0.00113880 Iteration 9 RMS(Cart)= 0.00000664 RMS(Int)= 0.00114548 Iteration 10 RMS(Cart)= 0.00000390 RMS(Int)= 0.00114942 Iteration 11 RMS(Cart)= 0.00000229 RMS(Int)= 0.00115173 Iteration 12 RMS(Cart)= 0.00000134 RMS(Int)= 0.00115310 Iteration 13 RMS(Cart)= 0.00000079 RMS(Int)= 0.00115390 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.156893 -0.816755 0.384308 2 6 0 0.002972 0.003994 1.086162 3 6 0 1.433991 -0.003993 1.658189 4 1 0 2.033609 0.816757 1.259927 5 1 0 -0.740910 -0.120433 1.875983 6 1 0 -0.228188 0.937567 0.570772 7 1 0 1.428458 0.120434 2.743154 8 1 0 1.956722 -0.937569 1.444156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091689 0.000000 3 C 2.194144 1.541134 0.000000 4 H 2.869385 2.194143 1.091689 0.000000 5 H 1.746720 1.092090 2.188879 2.992625 0.000000 6 H 1.765643 1.091156 2.198147 2.367542 1.756652 7 H 2.992626 2.188878 1.092090 1.746721 2.348650 8 H 2.367540 2.198144 1.091155 1.765647 2.851562 6 7 8 6 H 0.000000 7 H 2.851565 0.000000 8 H 3.008781 1.756652 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.2748488 19.6894630 19.6332847 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0616711179 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.69D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000467 0.000650 -0.001169 Rot= 1.000000 -0.000054 0.000000 0.000136 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8545280833 A.U. after 6 cycles NFock= 6 Conv=0.29D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000721317 0.001424487 -0.001841696 2 6 -0.000780546 -0.002313238 0.001889018 3 6 -0.000736694 0.002313270 0.001906613 4 1 0.000746978 -0.001424533 -0.001831401 5 1 -0.000066852 0.000159663 0.000056036 6 1 0.000100977 -0.000125663 -0.000113571 7 1 0.000009690 -0.000159626 0.000086735 8 1 0.000005130 0.000125640 -0.000151734 ------------------------------------------------------------------- Cartesian Forces: Max 0.002313270 RMS 0.001138060 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001967774 RMS 0.000582438 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 218 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01147 0.05216 0.05295 0.05377 0.15972 Eigenvalues --- 0.16000 0.16000 0.16000 0.16098 0.16661 Eigenvalues --- 0.28280 0.34627 0.34636 0.34636 0.34636 Eigenvalues --- 0.34647 0.355611000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.58529930D-06 EMin= 1.14734922D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00371905 RMS(Int)= 0.00001108 Iteration 2 RMS(Cart)= 0.00001057 RMS(Int)= 0.00000225 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000225 Iteration 1 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000074 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06299 0.00001 0.00000 -0.00002 -0.00002 2.06297 R2 2.91232 0.00002 0.00000 0.00025 0.00025 2.91257 R3 2.06375 0.00007 0.00000 -0.00005 -0.00005 2.06370 R4 2.06199 -0.00008 0.00000 0.00001 0.00001 2.06200 R5 2.06299 0.00001 0.00000 -0.00002 -0.00002 2.06297 R6 2.06375 0.00007 0.00000 -0.00005 -0.00005 2.06370 R7 2.06198 -0.00008 0.00000 0.00001 0.00001 2.06200 A1 1.95057 0.00002 0.00000 0.00002 0.00002 1.95058 A2 1.85413 0.00068 0.00000 0.00331 0.00331 1.85744 A3 1.88446 -0.00067 0.00000 -0.00332 -0.00333 1.88114 A4 1.94277 0.00040 0.00000 0.00183 0.00183 1.94460 A5 1.95677 -0.00042 0.00000 -0.00165 -0.00165 1.95512 A6 1.87002 0.00001 0.00000 -0.00007 -0.00007 1.86995 A7 1.95057 0.00002 0.00000 0.00002 0.00002 1.95058 A8 1.94277 0.00040 0.00000 0.00183 0.00183 1.94460 A9 1.95677 -0.00042 0.00000 -0.00165 -0.00165 1.95511 A10 1.85413 0.00068 0.00000 0.00331 0.00331 1.85744 A11 1.88447 -0.00067 0.00000 -0.00332 -0.00333 1.88114 A12 1.87002 0.00001 0.00000 -0.00007 -0.00007 1.86995 D1 1.89368 -0.00197 0.00000 0.00000 0.00000 1.89368 D2 -2.31940 -0.00083 0.00000 0.00543 0.00543 -2.31397 D3 -0.22491 -0.00082 0.00000 0.00547 0.00547 -0.21944 D4 -2.31940 -0.00083 0.00000 0.00542 0.00543 -2.31397 D5 -0.24929 0.00031 0.00000 0.01085 0.01085 -0.23844 D6 1.84520 0.00032 0.00000 0.01090 0.01090 1.85609 D7 -0.22491 -0.00082 0.00000 0.00547 0.00547 -0.21944 D8 1.84520 0.00032 0.00000 0.01090 0.01090 1.85610 D9 -2.34349 0.00032 0.00000 0.01094 0.01094 -2.33256 Item Value Threshold Converged? Maximum Force 0.000129 0.000450 YES RMS Force 0.000066 0.000300 YES Maximum Displacement 0.008256 0.001800 NO RMS Displacement 0.003720 0.001200 NO Predicted change in Energy=-3.784428D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.156688 -0.817959 0.385864 2 6 0 0.002405 0.003198 1.087396 3 6 0 1.433552 -0.003196 1.659474 4 1 0 2.032388 0.817961 1.260912 5 1 0 -0.743027 -0.116064 1.876513 6 1 0 -0.226117 0.934810 0.567289 7 1 0 1.429626 0.116065 2.744997 8 1 0 1.957623 -0.934811 1.440207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091676 0.000000 3 C 2.194261 1.541265 0.000000 4 H 2.869494 2.194260 1.091676 0.000000 5 H 1.748853 1.092062 2.190284 2.992373 0.000000 6 H 1.763501 1.091162 2.197095 2.365504 1.756587 7 H 2.992374 2.190283 1.092062 1.748854 2.351291 8 H 2.365502 2.197092 1.091162 1.763504 2.855559 6 7 8 6 H 0.000000 7 H 2.855563 0.000000 8 H 3.004361 1.756587 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.2792325 19.6799735 19.6366523 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0600858945 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.69D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000528 -0.000737 0.001322 Rot= 1.000000 0.000062 -0.000000 -0.000154 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8545318752 A.U. after 5 cycles NFock= 5 Conv=0.98D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000618929 0.001188118 -0.001531402 2 6 -0.000621708 -0.001812154 0.001530356 3 6 -0.000604540 0.001812152 0.001537292 4 1 0.000607274 -0.001188149 -0.001535991 5 1 0.000000314 0.000000420 0.000000910 6 1 0.000001626 0.000000354 -0.000000409 7 1 -0.000000977 -0.000000370 0.000000504 8 1 -0.000000917 -0.000000370 -0.000001260 ------------------------------------------------------------------- Cartesian Forces: Max 0.001812154 RMS 0.000919798 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001609441 RMS 0.000473387 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 218 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.79D-06 DEPred=-3.78D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.55D-02 DXNew= 5.0454D-01 7.6477D-02 Trust test= 1.00D+00 RLast= 2.55D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01145 0.05235 0.05295 0.05358 0.15971 Eigenvalues --- 0.16000 0.16000 0.16000 0.16097 0.16659 Eigenvalues --- 0.28281 0.34627 0.34636 0.34636 0.34636 Eigenvalues --- 0.34647 0.355601000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.14492796D-02 Quartic linear search produced a step of 0.00215. Iteration 1 RMS(Cart)= 0.00001304 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06297 0.00000 -0.00000 0.00000 0.00000 2.06297 R2 2.91257 -0.00000 0.00000 -0.00001 -0.00001 2.91256 R3 2.06370 0.00000 -0.00000 0.00000 0.00000 2.06370 R4 2.06200 0.00000 0.00000 0.00000 0.00000 2.06200 R5 2.06297 0.00000 -0.00000 0.00000 0.00000 2.06297 R6 2.06370 0.00000 -0.00000 0.00000 0.00000 2.06370 R7 2.06200 0.00000 0.00000 0.00000 0.00000 2.06200 A1 1.95058 -0.00001 0.00000 -0.00001 -0.00001 1.95057 A2 1.85744 0.00054 0.00001 0.00001 0.00001 1.85745 A3 1.88114 -0.00052 -0.00001 0.00001 0.00000 1.88114 A4 1.94460 0.00029 0.00000 -0.00000 0.00000 1.94460 A5 1.95512 -0.00029 -0.00000 -0.00001 -0.00001 1.95511 A6 1.86995 0.00000 -0.00000 0.00001 0.00001 1.86996 A7 1.95058 -0.00001 0.00000 -0.00001 -0.00001 1.95057 A8 1.94460 0.00029 0.00000 -0.00000 0.00000 1.94460 A9 1.95511 -0.00029 -0.00000 -0.00001 -0.00001 1.95511 A10 1.85744 0.00054 0.00001 0.00001 0.00001 1.85745 A11 1.88114 -0.00052 -0.00001 0.00001 0.00000 1.88115 A12 1.86995 0.00000 -0.00000 0.00001 0.00001 1.86996 D1 1.89368 -0.00161 0.00000 0.00000 0.00000 1.89368 D2 -2.31397 -0.00073 0.00001 -0.00000 0.00001 -2.31396 D3 -0.21944 -0.00072 0.00001 0.00000 0.00002 -0.21942 D4 -2.31397 -0.00073 0.00001 -0.00000 0.00001 -2.31396 D5 -0.23844 0.00015 0.00002 -0.00001 0.00002 -0.23842 D6 1.85609 0.00016 0.00002 0.00000 0.00002 1.85612 D7 -0.21944 -0.00072 0.00001 0.00000 0.00002 -0.21942 D8 1.85610 0.00016 0.00002 0.00000 0.00002 1.85612 D9 -2.33256 0.00016 0.00002 0.00001 0.00003 -2.33253 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000028 0.001800 YES RMS Displacement 0.000013 0.001200 YES Predicted change in Energy=-4.725468D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0917 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5413 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0921 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0912 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0917 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0921 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0912 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.7603 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.4233 -DE/DX = 0.0005 ! ! A3 A(1,2,6) 107.7813 -DE/DX = -0.0005 ! ! A4 A(3,2,5) 111.4175 -DE/DX = 0.0003 ! ! A5 A(3,2,6) 112.0201 -DE/DX = -0.0003 ! ! A6 A(5,2,6) 107.1402 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.7602 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.4175 -DE/DX = 0.0003 ! ! A9 A(2,3,8) 112.0198 -DE/DX = -0.0003 ! ! A10 A(4,3,7) 106.4234 -DE/DX = 0.0005 ! ! A11 A(4,3,8) 107.7816 -DE/DX = -0.0005 ! ! A12 A(7,3,8) 107.1402 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 108.4998 -DE/DX = -0.0016 ! ! D2 D(1,2,3,7) -132.5808 -DE/DX = -0.0007 ! ! D3 D(1,2,3,8) -12.573 -DE/DX = -0.0007 ! ! D4 D(5,2,3,4) -132.5808 -DE/DX = -0.0007 ! ! D5 D(5,2,3,7) -13.6615 -DE/DX = 0.0001 ! ! D6 D(5,2,3,8) 106.3463 -DE/DX = 0.0002 ! ! D7 D(6,2,3,4) -12.5728 -DE/DX = -0.0007 ! ! D8 D(6,2,3,7) 106.3465 -DE/DX = 0.0002 ! ! D9 D(6,2,3,8) -133.6457 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00080064 RMS(Int)= 0.00126416 Iteration 2 RMS(Cart)= 0.00000120 RMS(Int)= 0.00126416 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126416 Iteration 1 RMS(Cart)= 0.00047016 RMS(Int)= 0.00074210 Iteration 2 RMS(Cart)= 0.00027612 RMS(Int)= 0.00082717 Iteration 3 RMS(Cart)= 0.00016215 RMS(Int)= 0.00094181 Iteration 4 RMS(Cart)= 0.00009522 RMS(Int)= 0.00102419 Iteration 5 RMS(Cart)= 0.00005591 RMS(Int)= 0.00107650 Iteration 6 RMS(Cart)= 0.00003283 RMS(Int)= 0.00110836 Iteration 7 RMS(Cart)= 0.00001928 RMS(Int)= 0.00112743 Iteration 8 RMS(Cart)= 0.00001132 RMS(Int)= 0.00113875 Iteration 9 RMS(Cart)= 0.00000665 RMS(Int)= 0.00114543 Iteration 10 RMS(Cart)= 0.00000390 RMS(Int)= 0.00114937 Iteration 11 RMS(Cart)= 0.00000229 RMS(Int)= 0.00115168 Iteration 12 RMS(Cart)= 0.00000135 RMS(Int)= 0.00115305 Iteration 13 RMS(Cart)= 0.00000079 RMS(Int)= 0.00115385 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.158285 -0.819464 0.387804 2 6 0 0.002856 0.003896 1.086281 3 6 0 1.433994 -0.003895 1.658355 4 1 0 2.032208 0.819466 1.263418 5 1 0 -0.741412 -0.115483 1.876479 6 1 0 -0.226577 0.935468 0.566502 7 1 0 1.428479 0.115483 2.743859 8 1 0 1.958498 -0.935470 1.439953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091677 0.000000 3 C 2.194267 1.541262 0.000000 4 H 2.872464 2.194266 1.091677 0.000000 5 H 1.746935 1.092062 2.189161 2.990475 0.000000 6 H 1.765328 1.091162 2.198191 2.366697 1.756586 7 H 2.990476 2.189160 1.092062 1.746936 2.348217 8 H 2.366695 2.198188 1.091162 1.765332 2.855250 6 7 8 6 H 0.000000 7 H 2.855253 0.000000 8 H 3.006306 1.756585 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.2802957 19.6856101 19.6311966 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0602098623 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.69D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000469 0.000646 -0.001172 Rot= 1.000000 -0.000054 0.000000 0.000135 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8544946980 A.U. after 6 cycles NFock= 6 Conv=0.29D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000701424 0.001373089 -0.001792012 2 6 -0.000759869 -0.002233291 0.001840229 3 6 -0.000718047 0.002233321 0.001857022 4 1 0.000727147 -0.001373135 -0.001781692 5 1 -0.000066368 0.000160093 0.000055279 6 1 0.000100656 -0.000126418 -0.000113347 7 1 0.000009851 -0.000160050 0.000085858 8 1 0.000005206 0.000126392 -0.000151336 ------------------------------------------------------------------- Cartesian Forces: Max 0.002233321 RMS 0.001103492 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001909624 RMS 0.000565430 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 219 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01145 0.05218 0.05295 0.05374 0.15971 Eigenvalues --- 0.16000 0.16000 0.16000 0.16097 0.16659 Eigenvalues --- 0.28281 0.34627 0.34636 0.34636 0.34636 Eigenvalues --- 0.34647 0.355601000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.61119157D-06 EMin= 1.14484959D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00373065 RMS(Int)= 0.00001115 Iteration 2 RMS(Cart)= 0.00001063 RMS(Int)= 0.00000226 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000226 Iteration 1 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000074 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06297 0.00001 0.00000 -0.00002 -0.00002 2.06295 R2 2.91256 0.00002 0.00000 0.00024 0.00024 2.91280 R3 2.06370 0.00007 0.00000 -0.00005 -0.00005 2.06365 R4 2.06200 -0.00008 0.00000 0.00001 0.00001 2.06201 R5 2.06297 0.00001 0.00000 -0.00002 -0.00002 2.06295 R6 2.06370 0.00007 0.00000 -0.00005 -0.00005 2.06365 R7 2.06200 -0.00008 0.00000 0.00001 0.00001 2.06201 A1 1.95059 0.00002 0.00000 0.00002 0.00002 1.95061 A2 1.85450 0.00066 0.00000 0.00332 0.00332 1.85782 A3 1.88398 -0.00065 0.00000 -0.00333 -0.00333 1.88065 A4 1.94304 0.00039 0.00000 0.00184 0.00183 1.94487 A5 1.95667 -0.00041 0.00000 -0.00166 -0.00166 1.95501 A6 1.86995 0.00001 0.00000 -0.00007 -0.00007 1.86987 A7 1.95059 0.00002 0.00000 0.00002 0.00002 1.95061 A8 1.94304 0.00039 0.00000 0.00184 0.00183 1.94487 A9 1.95666 -0.00041 0.00000 -0.00166 -0.00166 1.95500 A10 1.85451 0.00066 0.00000 0.00332 0.00332 1.85783 A11 1.88399 -0.00065 0.00000 -0.00333 -0.00333 1.88065 A12 1.86995 0.00001 0.00000 -0.00007 -0.00007 1.86987 D1 1.90240 -0.00191 0.00000 0.00000 0.00000 1.90241 D2 -2.31000 -0.00080 0.00000 0.00544 0.00544 -2.30456 D3 -0.21550 -0.00080 0.00000 0.00549 0.00549 -0.21002 D4 -2.31000 -0.00080 0.00000 0.00544 0.00544 -2.30456 D5 -0.23922 0.00030 0.00000 0.01088 0.01089 -0.22834 D6 1.85528 0.00031 0.00000 0.01093 0.01093 1.86621 D7 -0.21550 -0.00080 0.00000 0.00549 0.00549 -0.21001 D8 1.85528 0.00031 0.00000 0.01093 0.01093 1.86621 D9 -2.33340 0.00032 0.00000 0.01097 0.01097 -2.32243 Item Value Threshold Converged? Maximum Force 0.000128 0.000450 YES RMS Force 0.000066 0.000300 YES Maximum Displacement 0.008294 0.001800 NO RMS Displacement 0.003732 0.001200 NO Predicted change in Energy=-3.797685D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.158079 -0.820665 0.389368 2 6 0 0.002287 0.003102 1.087523 3 6 0 1.433550 -0.003101 1.659647 4 1 0 2.030981 0.820667 1.264409 5 1 0 -0.743528 -0.111094 1.876990 6 1 0 -0.224493 0.932685 0.563027 7 1 0 1.429660 0.111094 2.745688 8 1 0 1.959384 -0.932687 1.435999 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091664 0.000000 3 C 2.194380 1.541388 0.000000 4 H 2.872568 2.194378 1.091664 0.000000 5 H 1.749074 1.092034 2.190563 2.990206 0.000000 6 H 1.763180 1.091169 2.197130 2.364667 1.756523 7 H 2.990206 2.190562 1.092034 1.749076 2.350904 8 H 2.364664 2.197127 1.091169 1.763184 2.859235 6 7 8 6 H 0.000000 7 H 2.859238 0.000000 8 H 3.001835 1.756522 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.2845267 19.6762251 19.6346608 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0586762416 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.69D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000532 -0.000735 0.001330 Rot= 1.000000 0.000061 -0.000000 -0.000153 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8544985030 A.U. after 5 cycles NFock= 5 Conv=0.95D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000597764 0.001137306 -0.001479574 2 6 -0.000600288 -0.001734722 0.001478597 3 6 -0.000584381 0.001734718 0.001485035 4 1 0.000586882 -0.001137340 -0.001483848 5 1 0.000000291 0.000000437 0.000000895 6 1 0.000001607 0.000000364 -0.000000393 7 1 -0.000000959 -0.000000381 0.000000513 8 1 -0.000000916 -0.000000381 -0.000001224 ------------------------------------------------------------------- Cartesian Forces: Max 0.001734722 RMS 0.000884864 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001550051 RMS 0.000455912 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 219 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.81D-06 DEPred=-3.80D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.56D-02 DXNew= 5.0454D-01 7.6702D-02 Trust test= 1.00D+00 RLast= 2.56D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01142 0.05236 0.05294 0.05355 0.15970 Eigenvalues --- 0.16000 0.16000 0.16000 0.16096 0.16657 Eigenvalues --- 0.28282 0.34627 0.34636 0.34636 0.34636 Eigenvalues --- 0.34647 0.355591000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.14249541D-02 Quartic linear search produced a step of 0.00214. Iteration 1 RMS(Cart)= 0.00001280 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06295 0.00000 -0.00000 0.00000 0.00000 2.06295 R2 2.91280 -0.00000 0.00000 -0.00001 -0.00001 2.91280 R3 2.06365 0.00000 -0.00000 0.00000 0.00000 2.06365 R4 2.06201 0.00000 0.00000 0.00000 0.00000 2.06201 R5 2.06295 0.00000 -0.00000 0.00000 0.00000 2.06295 R6 2.06365 0.00000 -0.00000 0.00000 0.00000 2.06365 R7 2.06201 0.00000 0.00000 0.00000 0.00000 2.06201 A1 1.95061 -0.00001 0.00000 -0.00001 -0.00001 1.95060 A2 1.85782 0.00052 0.00001 0.00001 0.00001 1.85784 A3 1.88065 -0.00050 -0.00001 0.00001 0.00000 1.88065 A4 1.94487 0.00028 0.00000 -0.00000 0.00000 1.94487 A5 1.95501 -0.00028 -0.00000 -0.00001 -0.00001 1.95500 A6 1.86987 0.00000 -0.00000 0.00001 0.00001 1.86988 A7 1.95061 -0.00001 0.00000 -0.00001 -0.00001 1.95059 A8 1.94487 0.00028 0.00000 -0.00000 0.00000 1.94487 A9 1.95500 -0.00028 -0.00000 -0.00001 -0.00001 1.95499 A10 1.85783 0.00052 0.00001 0.00001 0.00001 1.85784 A11 1.88065 -0.00050 -0.00001 0.00001 0.00000 1.88065 A12 1.86987 0.00000 -0.00000 0.00001 0.00001 1.86988 D1 1.90241 -0.00155 0.00000 0.00000 0.00000 1.90241 D2 -2.30456 -0.00070 0.00001 -0.00000 0.00001 -2.30455 D3 -0.21002 -0.00070 0.00001 0.00000 0.00002 -0.21000 D4 -2.30456 -0.00070 0.00001 -0.00000 0.00001 -2.30455 D5 -0.22834 0.00014 0.00002 -0.00001 0.00002 -0.22832 D6 1.86621 0.00015 0.00002 0.00000 0.00002 1.86623 D7 -0.21001 -0.00070 0.00001 0.00000 0.00002 -0.21000 D8 1.86621 0.00015 0.00002 0.00000 0.00002 1.86623 D9 -2.32243 0.00016 0.00002 0.00001 0.00003 -2.32240 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000028 0.001800 YES RMS Displacement 0.000013 0.001200 YES Predicted change in Energy=-4.547987D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0917 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5414 -DE/DX = 0.0 ! ! R3 R(2,5) 1.092 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0912 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0917 -DE/DX = 0.0 ! ! R6 R(3,7) 1.092 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0912 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.7617 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.4454 -DE/DX = 0.0005 ! ! A3 A(1,2,6) 107.753 -DE/DX = -0.0005 ! ! A4 A(3,2,5) 111.4328 -DE/DX = 0.0003 ! ! A5 A(3,2,6) 112.0136 -DE/DX = -0.0003 ! ! A6 A(5,2,6) 107.1359 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.7616 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.4328 -DE/DX = 0.0003 ! ! A9 A(2,3,8) 112.0133 -DE/DX = -0.0003 ! ! A10 A(4,3,7) 106.4455 -DE/DX = 0.0005 ! ! A11 A(4,3,8) 107.7534 -DE/DX = -0.0005 ! ! A12 A(7,3,8) 107.1359 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 108.9998 -DE/DX = -0.0016 ! ! D2 D(1,2,3,7) -132.0415 -DE/DX = -0.0007 ! ! D3 D(1,2,3,8) -12.033 -DE/DX = -0.0007 ! ! D4 D(5,2,3,4) -132.0415 -DE/DX = -0.0007 ! ! D5 D(5,2,3,7) -13.0828 -DE/DX = 0.0001 ! ! D6 D(5,2,3,8) 106.9257 -DE/DX = 0.0001 ! ! D7 D(6,2,3,4) -12.0328 -DE/DX = -0.0007 ! ! D8 D(6,2,3,7) 106.9259 -DE/DX = 0.0001 ! ! D9 D(6,2,3,8) -133.0656 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00080136 RMS(Int)= 0.00126415 Iteration 2 RMS(Cart)= 0.00000120 RMS(Int)= 0.00126415 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126415 Iteration 1 RMS(Cart)= 0.00047058 RMS(Int)= 0.00074208 Iteration 2 RMS(Cart)= 0.00027636 RMS(Int)= 0.00082715 Iteration 3 RMS(Cart)= 0.00016229 RMS(Int)= 0.00094178 Iteration 4 RMS(Cart)= 0.00009529 RMS(Int)= 0.00102416 Iteration 5 RMS(Cart)= 0.00005595 RMS(Int)= 0.00107646 Iteration 6 RMS(Cart)= 0.00003285 RMS(Int)= 0.00110832 Iteration 7 RMS(Cart)= 0.00001929 RMS(Int)= 0.00112739 Iteration 8 RMS(Cart)= 0.00001133 RMS(Int)= 0.00113870 Iteration 9 RMS(Cart)= 0.00000665 RMS(Int)= 0.00114538 Iteration 10 RMS(Cart)= 0.00000390 RMS(Int)= 0.00114932 Iteration 11 RMS(Cart)= 0.00000229 RMS(Int)= 0.00115164 Iteration 12 RMS(Cart)= 0.00000135 RMS(Int)= 0.00115300 Iteration 13 RMS(Cart)= 0.00000079 RMS(Int)= 0.00115380 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.159677 -0.822160 0.391315 2 6 0 0.002739 0.003797 1.086405 3 6 0 1.433993 -0.003796 1.658525 4 1 0 2.030796 0.822162 1.266921 5 1 0 -0.741908 -0.110516 1.876957 6 1 0 -0.224959 0.933340 0.562235 7 1 0 1.428509 0.110516 2.744547 8 1 0 1.960267 -0.933342 1.435746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091665 0.000000 3 C 2.194385 1.541385 0.000000 4 H 2.875526 2.194384 1.091665 0.000000 5 H 1.747158 1.092035 2.189440 2.988297 0.000000 6 H 1.765009 1.091170 2.198226 2.365876 1.756521 7 H 2.988297 2.189439 1.092035 1.747160 2.347824 8 H 2.365874 2.198223 1.091170 1.765013 2.858927 6 7 8 6 H 0.000000 7 H 2.858930 0.000000 8 H 3.003787 1.756521 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.2855489 19.6818437 19.6292240 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0587977468 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.69D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000470 0.000642 -0.001176 Rot= 1.000000 -0.000054 0.000000 0.000134 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8544625833 A.U. after 6 cycles NFock= 6 Conv=0.29D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000680864 0.001321184 -0.001740631 2 6 -0.000738509 -0.002152551 0.001789739 3 6 -0.000698723 0.002152580 0.001805726 4 1 0.000706629 -0.001321230 -0.001730293 5 1 -0.000065880 0.000160512 0.000054522 6 1 0.000100329 -0.000127174 -0.000113112 7 1 0.000010009 -0.000160466 0.000084977 8 1 0.000005280 0.000127145 -0.000150928 ------------------------------------------------------------------- Cartesian Forces: Max 0.002152580 RMS 0.001068224 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001850099 RMS 0.000548028 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 220 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01142 0.05219 0.05294 0.05372 0.15971 Eigenvalues --- 0.16000 0.16000 0.16000 0.16096 0.16657 Eigenvalues --- 0.28282 0.34627 0.34636 0.34636 0.34636 Eigenvalues --- 0.34647 0.355591000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.63617504D-06 EMin= 1.14242359D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00374194 RMS(Int)= 0.00001121 Iteration 2 RMS(Cart)= 0.00001070 RMS(Int)= 0.00000228 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000228 Iteration 1 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000074 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06295 0.00001 0.00000 -0.00002 -0.00002 2.06292 R2 2.91280 0.00002 0.00000 0.00023 0.00023 2.91303 R3 2.06365 0.00007 0.00000 -0.00005 -0.00005 2.06359 R4 2.06201 -0.00008 0.00000 0.00001 0.00001 2.06203 R5 2.06295 0.00001 0.00000 -0.00002 -0.00002 2.06292 R6 2.06365 0.00007 0.00000 -0.00005 -0.00005 2.06359 R7 2.06201 -0.00008 0.00000 0.00001 0.00001 2.06203 A1 1.95062 0.00002 0.00000 0.00002 0.00001 1.95063 A2 1.85489 0.00064 0.00000 0.00333 0.00333 1.85822 A3 1.88349 -0.00063 0.00000 -0.00334 -0.00334 1.88015 A4 1.94330 0.00038 0.00000 0.00184 0.00184 1.94514 A5 1.95655 -0.00039 0.00000 -0.00167 -0.00167 1.95489 A6 1.86987 0.00001 0.00000 -0.00007 -0.00007 1.86980 A7 1.95062 0.00002 0.00000 0.00002 0.00001 1.95063 A8 1.94330 0.00038 0.00000 0.00184 0.00183 1.94514 A9 1.95655 -0.00039 0.00000 -0.00167 -0.00167 1.95488 A10 1.85489 0.00064 0.00000 0.00333 0.00333 1.85822 A11 1.88349 -0.00063 0.00000 -0.00334 -0.00334 1.88015 A12 1.86987 0.00001 0.00000 -0.00007 -0.00007 1.86980 D1 1.91113 -0.00185 0.00000 0.00000 0.00000 1.91113 D2 -2.30059 -0.00078 0.00000 0.00546 0.00546 -2.29513 D3 -0.20608 -0.00077 0.00000 0.00550 0.00550 -0.20058 D4 -2.30059 -0.00078 0.00000 0.00546 0.00546 -2.29513 D5 -0.22912 0.00030 0.00000 0.01092 0.01092 -0.21821 D6 1.86539 0.00031 0.00000 0.01096 0.01096 1.87635 D7 -0.20607 -0.00077 0.00000 0.00550 0.00550 -0.20057 D8 1.86539 0.00031 0.00000 0.01096 0.01096 1.87635 D9 -2.32328 0.00031 0.00000 0.01100 0.01100 -2.31228 Item Value Threshold Converged? Maximum Force 0.000128 0.000450 YES RMS Force 0.000066 0.000300 YES Maximum Displacement 0.008330 0.001800 NO RMS Displacement 0.003743 0.001200 NO Predicted change in Energy=-3.810494D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.159471 -0.823358 0.392889 2 6 0 0.002170 0.003005 1.087656 3 6 0 1.433543 -0.003004 1.659825 4 1 0 2.029562 0.823359 1.267919 5 1 0 -0.744022 -0.106108 1.877448 6 1 0 -0.222862 0.930531 0.558766 7 1 0 1.429702 0.106108 2.746360 8 1 0 1.961139 -0.930533 1.431788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091653 0.000000 3 C 2.194493 1.541507 0.000000 4 H 2.875625 2.194492 1.091653 0.000000 5 H 1.749304 1.092007 2.190840 2.988010 0.000000 6 H 1.762856 1.091177 2.197156 2.363852 1.756460 7 H 2.988010 2.190839 1.092007 1.749306 2.350557 8 H 2.363850 2.197153 1.091177 1.762859 2.862898 6 7 8 6 H 0.000000 7 H 2.862902 0.000000 8 H 2.999264 1.756459 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.2896230 19.6725673 19.6327864 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0573172305 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.68D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000535 -0.000732 0.001339 Rot= 1.000000 0.000061 -0.000000 -0.000153 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8544664010 A.U. after 5 cycles NFock= 5 Conv=0.93D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000575943 0.001086037 -0.001426086 2 6 -0.000578208 -0.001656595 0.001425179 3 6 -0.000563556 0.001656590 0.001431120 4 1 0.000565821 -0.001086072 -0.001430051 5 1 0.000000268 0.000000453 0.000000880 6 1 0.000001585 0.000000374 -0.000000376 7 1 -0.000000940 -0.000000394 0.000000522 8 1 -0.000000913 -0.000000393 -0.000001188 ------------------------------------------------------------------- Cartesian Forces: Max 0.001656595 RMS 0.000849250 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001489330 RMS 0.000438047 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 220 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.82D-06 DEPred=-3.81D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.56D-02 DXNew= 5.0454D-01 7.6919D-02 Trust test= 1.00D+00 RLast= 2.56D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01140 0.05238 0.05293 0.05352 0.15970 Eigenvalues --- 0.16000 0.16000 0.16000 0.16095 0.16655 Eigenvalues --- 0.28282 0.34627 0.34636 0.34636 0.34636 Eigenvalues --- 0.34647 0.355581000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.14013727D-02 Quartic linear search produced a step of 0.00212. Iteration 1 RMS(Cart)= 0.00001255 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06292 0.00000 -0.00000 0.00000 0.00000 2.06293 R2 2.91303 -0.00000 0.00000 -0.00001 -0.00001 2.91302 R3 2.06359 0.00000 -0.00000 0.00000 0.00000 2.06360 R4 2.06203 0.00000 0.00000 0.00000 0.00000 2.06203 R5 2.06292 0.00000 -0.00000 0.00000 0.00000 2.06293 R6 2.06359 0.00000 -0.00000 0.00000 0.00000 2.06360 R7 2.06203 0.00000 0.00000 0.00000 0.00000 2.06203 A1 1.95063 -0.00001 0.00000 -0.00001 -0.00001 1.95062 A2 1.85822 0.00050 0.00001 0.00001 0.00001 1.85824 A3 1.88015 -0.00049 -0.00001 0.00001 0.00000 1.88015 A4 1.94514 0.00027 0.00000 -0.00000 0.00000 1.94514 A5 1.95489 -0.00027 -0.00000 -0.00001 -0.00001 1.95488 A6 1.86980 0.00000 -0.00000 0.00001 0.00001 1.86981 A7 1.95063 -0.00001 0.00000 -0.00001 -0.00001 1.95062 A8 1.94514 0.00027 0.00000 -0.00000 0.00000 1.94514 A9 1.95488 -0.00027 -0.00000 -0.00001 -0.00001 1.95487 A10 1.85822 0.00050 0.00001 0.00001 0.00001 1.85824 A11 1.88015 -0.00049 -0.00001 0.00001 0.00000 1.88015 A12 1.86980 0.00000 -0.00000 0.00001 0.00001 1.86981 D1 1.91113 -0.00149 0.00000 0.00000 0.00000 1.91113 D2 -2.29513 -0.00068 0.00001 -0.00000 0.00001 -2.29512 D3 -0.20058 -0.00067 0.00001 0.00000 0.00002 -0.20056 D4 -2.29513 -0.00068 0.00001 -0.00000 0.00001 -2.29512 D5 -0.21821 0.00014 0.00002 -0.00000 0.00002 -0.21819 D6 1.87635 0.00014 0.00002 0.00000 0.00002 1.87637 D7 -0.20057 -0.00067 0.00001 0.00000 0.00002 -0.20056 D8 1.87635 0.00014 0.00002 0.00000 0.00002 1.87638 D9 -2.31228 0.00015 0.00002 0.00001 0.00003 -2.31225 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000027 0.001800 YES RMS Displacement 0.000013 0.001200 YES Predicted change in Energy=-4.366798D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0917 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5415 -DE/DX = 0.0 ! ! R3 R(2,5) 1.092 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0912 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0917 -DE/DX = 0.0 ! ! R6 R(3,7) 1.092 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0912 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.763 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.4683 -DE/DX = 0.0005 ! ! A3 A(1,2,6) 107.7244 -DE/DX = -0.0005 ! ! A4 A(3,2,5) 111.4482 -DE/DX = 0.0003 ! ! A5 A(3,2,6) 112.0067 -DE/DX = -0.0003 ! ! A6 A(5,2,6) 107.1318 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.763 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.4482 -DE/DX = 0.0003 ! ! A9 A(2,3,8) 112.0065 -DE/DX = -0.0003 ! ! A10 A(4,3,7) 106.4684 -DE/DX = 0.0005 ! ! A11 A(4,3,8) 107.7247 -DE/DX = -0.0005 ! ! A12 A(7,3,8) 107.1317 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 109.4998 -DE/DX = -0.0015 ! ! D2 D(1,2,3,7) -131.5012 -DE/DX = -0.0007 ! ! D3 D(1,2,3,8) -11.4921 -DE/DX = -0.0007 ! ! D4 D(5,2,3,4) -131.5012 -DE/DX = -0.0007 ! ! D5 D(5,2,3,7) -12.5022 -DE/DX = 0.0001 ! ! D6 D(5,2,3,8) 107.5068 -DE/DX = 0.0001 ! ! D7 D(6,2,3,4) -11.4919 -DE/DX = -0.0007 ! ! D8 D(6,2,3,7) 107.5071 -DE/DX = 0.0001 ! ! D9 D(6,2,3,8) -132.4839 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00080208 RMS(Int)= 0.00126414 Iteration 2 RMS(Cart)= 0.00000120 RMS(Int)= 0.00126414 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126414 Iteration 1 RMS(Cart)= 0.00047099 RMS(Int)= 0.00074206 Iteration 2 RMS(Cart)= 0.00027660 RMS(Int)= 0.00082712 Iteration 3 RMS(Cart)= 0.00016242 RMS(Int)= 0.00094175 Iteration 4 RMS(Cart)= 0.00009537 RMS(Int)= 0.00102412 Iteration 5 RMS(Cart)= 0.00005600 RMS(Int)= 0.00107642 Iteration 6 RMS(Cart)= 0.00003288 RMS(Int)= 0.00110828 Iteration 7 RMS(Cart)= 0.00001931 RMS(Int)= 0.00112735 Iteration 8 RMS(Cart)= 0.00001134 RMS(Int)= 0.00113866 Iteration 9 RMS(Cart)= 0.00000666 RMS(Int)= 0.00114534 Iteration 10 RMS(Cart)= 0.00000391 RMS(Int)= 0.00114927 Iteration 11 RMS(Cart)= 0.00000229 RMS(Int)= 0.00115159 Iteration 12 RMS(Cart)= 0.00000135 RMS(Int)= 0.00115295 Iteration 13 RMS(Cart)= 0.00000079 RMS(Int)= 0.00115375 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.161068 -0.824844 0.394844 2 6 0 0.002623 0.003695 1.086534 3 6 0 1.433988 -0.003694 1.658699 4 1 0 2.029372 0.824846 1.270437 5 1 0 -0.742397 -0.105534 1.877416 6 1 0 -0.223333 0.931183 0.557970 7 1 0 1.428547 0.105534 2.745216 8 1 0 1.962030 -0.931184 1.431536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091654 0.000000 3 C 2.194498 1.541504 0.000000 4 H 2.878571 2.194497 1.091654 0.000000 5 H 1.747390 1.092008 2.189717 2.986090 0.000000 6 H 1.764686 1.091178 2.198252 2.365079 1.756458 7 H 2.986090 2.189716 1.092008 1.747391 2.347472 8 H 2.365076 2.198250 1.091178 1.764690 2.862592 6 7 8 6 H 0.000000 7 H 2.862595 0.000000 8 H 3.001223 1.756458 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.2906035 19.6781677 19.6273691 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0574362861 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.68D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000472 0.000638 -0.001180 Rot= 1.000000 -0.000053 0.000000 0.000133 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8544317668 A.U. after 6 cycles NFock= 6 Conv=0.29D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000659652 0.001268826 -0.001687586 2 6 -0.000716482 -0.002071101 0.001737581 3 6 -0.000678732 0.002071128 0.001752761 4 1 0.000685435 -0.001268871 -0.001677238 5 1 -0.000065387 0.000160921 0.000053764 6 1 0.000099997 -0.000127931 -0.000112865 7 1 0.000010166 -0.000160871 0.000084093 8 1 0.000005351 0.000127900 -0.000150509 ------------------------------------------------------------------- Cartesian Forces: Max 0.002071128 RMS 0.001032284 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001789243 RMS 0.000530245 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 221 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01140 0.05221 0.05293 0.05369 0.15971 Eigenvalues --- 0.16000 0.16000 0.16000 0.16095 0.16655 Eigenvalues --- 0.28283 0.34627 0.34636 0.34636 0.34636 Eigenvalues --- 0.34647 0.355581000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.66021879D-06 EMin= 1.14007197D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00375288 RMS(Int)= 0.00001128 Iteration 2 RMS(Cart)= 0.00001075 RMS(Int)= 0.00000229 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000229 Iteration 1 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000074 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06293 0.00001 0.00000 -0.00002 -0.00002 2.06290 R2 2.91302 0.00002 0.00000 0.00022 0.00022 2.91324 R3 2.06360 0.00007 0.00000 -0.00005 -0.00005 2.06354 R4 2.06203 -0.00007 0.00000 0.00002 0.00002 2.06204 R5 2.06293 0.00001 0.00000 -0.00002 -0.00002 2.06290 R6 2.06360 0.00007 0.00000 -0.00005 -0.00005 2.06354 R7 2.06203 -0.00007 0.00000 0.00002 0.00002 2.06204 A1 1.95064 0.00002 0.00000 0.00002 0.00001 1.95066 A2 1.85529 0.00062 0.00000 0.00334 0.00334 1.85863 A3 1.88299 -0.00061 0.00000 -0.00335 -0.00335 1.87964 A4 1.94357 0.00037 0.00000 0.00184 0.00184 1.94541 A5 1.95643 -0.00038 0.00000 -0.00167 -0.00168 1.95476 A6 1.86980 0.00001 0.00000 -0.00007 -0.00007 1.86973 A7 1.95064 0.00002 0.00000 0.00002 0.00001 1.95065 A8 1.94357 0.00037 0.00000 0.00184 0.00184 1.94541 A9 1.95643 -0.00038 0.00000 -0.00167 -0.00168 1.95475 A10 1.85530 0.00062 0.00000 0.00334 0.00334 1.85864 A11 1.88300 -0.00061 0.00000 -0.00335 -0.00335 1.87964 A12 1.86980 0.00001 0.00000 -0.00007 -0.00007 1.86973 D1 1.91986 -0.00179 0.00000 0.00000 0.00000 1.91986 D2 -2.29116 -0.00075 0.00000 0.00547 0.00548 -2.28568 D3 -0.19664 -0.00074 0.00000 0.00551 0.00551 -0.19112 D4 -2.29116 -0.00075 0.00000 0.00547 0.00548 -2.28568 D5 -0.21899 0.00029 0.00000 0.01095 0.01095 -0.20804 D6 1.87553 0.00030 0.00000 0.01099 0.01099 1.88652 D7 -0.19663 -0.00074 0.00000 0.00551 0.00551 -0.19112 D8 1.87554 0.00030 0.00000 0.01099 0.01099 1.88653 D9 -2.31312 0.00031 0.00000 0.01103 0.01103 -2.30210 Item Value Threshold Converged? Maximum Force 0.000128 0.000450 YES RMS Force 0.000066 0.000300 YES Maximum Displacement 0.008366 0.001800 NO RMS Displacement 0.003754 0.001200 NO Predicted change in Energy=-3.822839D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.160863 -0.826037 0.396426 2 6 0 0.002053 0.002907 1.087794 3 6 0 1.433533 -0.002906 1.660005 4 1 0 2.028133 0.826039 1.271441 5 1 0 -0.744509 -0.101107 1.877888 6 1 0 -0.221223 0.928349 0.554509 7 1 0 1.429751 0.101107 2.747014 8 1 0 1.962887 -0.928350 1.427574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091641 0.000000 3 C 2.194602 1.541621 0.000000 4 H 2.878665 2.194601 1.091641 0.000000 5 H 1.749542 1.091980 2.191114 2.985786 0.000000 6 H 1.762528 1.091186 2.197174 2.363062 1.756399 7 H 2.985786 2.191113 1.091980 1.749544 2.350251 8 H 2.363059 2.197171 1.091186 1.762531 2.866549 6 7 8 6 H 0.000000 7 H 2.866553 0.000000 8 H 2.996650 1.756398 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.2945166 19.6690044 19.6310314 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0560104953 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.68D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000539 -0.000729 0.001348 Rot= 1.000000 0.000061 -0.000000 -0.000152 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8544355966 A.U. after 5 cycles NFock= 5 Conv=0.91D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000553480 0.001034363 -0.001370973 2 6 -0.000555491 -0.001577854 0.001370134 3 6 -0.000542072 0.001577849 0.001375588 4 1 0.000544104 -0.001034399 -0.001374634 5 1 0.000000244 0.000000468 0.000000863 6 1 0.000001562 0.000000384 -0.000000358 7 1 -0.000000919 -0.000000406 0.000000531 8 1 -0.000000908 -0.000000403 -0.000001151 ------------------------------------------------------------------- Cartesian Forces: Max 0.001577854 RMS 0.000812984 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001427322 RMS 0.000419804 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 221 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.83D-06 DEPred=-3.82D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.57D-02 DXNew= 5.0454D-01 7.7130D-02 Trust test= 1.00D+00 RLast= 2.57D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01138 0.05240 0.05292 0.05350 0.15970 Eigenvalues --- 0.16000 0.16000 0.16000 0.16094 0.16653 Eigenvalues --- 0.28283 0.34627 0.34636 0.34636 0.34636 Eigenvalues --- 0.34647 0.355581000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13785456D-02 Quartic linear search produced a step of 0.00211. Iteration 1 RMS(Cart)= 0.00001230 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06290 0.00000 -0.00000 0.00000 0.00000 2.06290 R2 2.91324 -0.00000 0.00000 -0.00001 -0.00001 2.91324 R3 2.06354 0.00000 -0.00000 0.00000 0.00000 2.06354 R4 2.06204 0.00000 0.00000 0.00000 0.00000 2.06204 R5 2.06290 0.00000 -0.00000 0.00000 0.00000 2.06290 R6 2.06354 0.00000 -0.00000 0.00000 0.00000 2.06354 R7 2.06204 0.00000 0.00000 0.00000 0.00000 2.06204 A1 1.95066 -0.00000 0.00000 -0.00001 -0.00001 1.95064 A2 1.85863 0.00048 0.00001 0.00001 0.00001 1.85865 A3 1.87964 -0.00047 -0.00001 0.00001 0.00000 1.87964 A4 1.94541 0.00026 0.00000 -0.00000 0.00000 1.94541 A5 1.95476 -0.00026 -0.00000 -0.00001 -0.00001 1.95475 A6 1.86973 0.00000 -0.00000 0.00001 0.00001 1.86974 A7 1.95065 -0.00000 0.00000 -0.00001 -0.00001 1.95064 A8 1.94541 0.00026 0.00000 -0.00000 0.00000 1.94541 A9 1.95475 -0.00026 -0.00000 -0.00001 -0.00001 1.95475 A10 1.85864 0.00048 0.00001 0.00001 0.00001 1.85865 A11 1.87964 -0.00047 -0.00001 0.00001 0.00000 1.87965 A12 1.86973 0.00000 -0.00000 0.00001 0.00001 1.86974 D1 1.91986 -0.00143 0.00000 0.00000 0.00000 1.91986 D2 -2.28568 -0.00065 0.00001 -0.00000 0.00001 -2.28567 D3 -0.19112 -0.00064 0.00001 0.00000 0.00002 -0.19111 D4 -2.28568 -0.00065 0.00001 -0.00000 0.00001 -2.28567 D5 -0.20804 0.00013 0.00002 -0.00000 0.00002 -0.20802 D6 1.88652 0.00014 0.00002 0.00000 0.00002 1.88654 D7 -0.19112 -0.00064 0.00001 0.00000 0.00002 -0.19110 D8 1.88653 0.00014 0.00002 0.00000 0.00002 1.88655 D9 -2.30210 0.00014 0.00002 0.00001 0.00003 -2.30207 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000027 0.001800 YES RMS Displacement 0.000012 0.001200 YES Predicted change in Energy=-4.182062D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0916 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5416 -DE/DX = 0.0 ! ! R3 R(2,5) 1.092 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0912 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0916 -DE/DX = 0.0 ! ! R6 R(3,7) 1.092 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0912 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.7643 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.4918 -DE/DX = 0.0005 ! ! A3 A(1,2,6) 107.6954 -DE/DX = -0.0005 ! ! A4 A(3,2,5) 111.4637 -DE/DX = 0.0003 ! ! A5 A(3,2,6) 111.9994 -DE/DX = -0.0003 ! ! A6 A(5,2,6) 107.1277 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.7643 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.4636 -DE/DX = 0.0003 ! ! A9 A(2,3,8) 111.9992 -DE/DX = -0.0003 ! ! A10 A(4,3,7) 106.492 -DE/DX = 0.0005 ! ! A11 A(4,3,8) 107.6957 -DE/DX = -0.0005 ! ! A12 A(7,3,8) 107.1276 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 109.9998 -DE/DX = -0.0014 ! ! D2 D(1,2,3,7) -130.96 -DE/DX = -0.0006 ! ! D3 D(1,2,3,8) -10.9504 -DE/DX = -0.0006 ! ! D4 D(5,2,3,4) -130.9601 -DE/DX = -0.0006 ! ! D5 D(5,2,3,7) -11.9199 -DE/DX = 0.0001 ! ! D6 D(5,2,3,8) 108.0897 -DE/DX = 0.0001 ! ! D7 D(6,2,3,4) -10.9502 -DE/DX = -0.0006 ! ! D8 D(6,2,3,7) 108.0899 -DE/DX = 0.0001 ! ! D9 D(6,2,3,8) -131.9005 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00080279 RMS(Int)= 0.00126413 Iteration 2 RMS(Cart)= 0.00000120 RMS(Int)= 0.00126413 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126413 Iteration 1 RMS(Cart)= 0.00047140 RMS(Int)= 0.00074204 Iteration 2 RMS(Cart)= 0.00027683 RMS(Int)= 0.00082710 Iteration 3 RMS(Cart)= 0.00016256 RMS(Int)= 0.00094172 Iteration 4 RMS(Cart)= 0.00009545 RMS(Int)= 0.00102409 Iteration 5 RMS(Cart)= 0.00005604 RMS(Int)= 0.00107639 Iteration 6 RMS(Cart)= 0.00003291 RMS(Int)= 0.00110824 Iteration 7 RMS(Cart)= 0.00001932 RMS(Int)= 0.00112731 Iteration 8 RMS(Cart)= 0.00001134 RMS(Int)= 0.00113862 Iteration 9 RMS(Cart)= 0.00000666 RMS(Int)= 0.00114530 Iteration 10 RMS(Cart)= 0.00000391 RMS(Int)= 0.00114923 Iteration 11 RMS(Cart)= 0.00000230 RMS(Int)= 0.00115155 Iteration 12 RMS(Cart)= 0.00000135 RMS(Int)= 0.00115291 Iteration 13 RMS(Cart)= 0.00000079 RMS(Int)= 0.00115371 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.162460 -0.827515 0.398388 2 6 0 0.002507 0.003593 1.086668 3 6 0 1.433979 -0.003591 1.658876 4 1 0 2.027937 0.827517 1.273964 5 1 0 -0.742879 -0.100537 1.877856 6 1 0 -0.221701 0.928996 0.553708 7 1 0 1.428593 0.100537 2.745867 8 1 0 1.963785 -0.928998 1.427323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091643 0.000000 3 C 2.194607 1.541618 0.000000 4 H 2.881598 2.194606 1.091643 0.000000 5 H 1.747629 1.091981 2.189991 2.983855 0.000000 6 H 1.764360 1.091187 2.198270 2.364305 1.756398 7 H 2.983854 2.189990 1.091981 1.747631 2.347160 8 H 2.364302 2.198268 1.091187 1.764364 2.866244 6 7 8 6 H 0.000000 7 H 2.866248 0.000000 8 H 2.998616 1.756397 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.2954549 19.6745861 19.6256337 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0561269568 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.68D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000473 0.000634 -0.001184 Rot= 1.000000 -0.000053 0.000000 0.000132 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8544022750 A.U. after 6 cycles NFock= 6 Conv=0.30D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000637804 0.001216067 -0.001632912 2 6 -0.000693805 -0.001989023 0.001683788 3 6 -0.000658084 0.001989047 0.001698164 4 1 0.000663579 -0.001216110 -0.001622565 5 1 -0.000064890 0.000161318 0.000053007 6 1 0.000099659 -0.000128687 -0.000112606 7 1 0.000010319 -0.000161267 0.000083206 8 1 0.000005417 0.000128656 -0.000150081 ------------------------------------------------------------------- Cartesian Forces: Max 0.001989047 RMS 0.000995704 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001727103 RMS 0.000512097 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 222 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01138 0.05223 0.05292 0.05366 0.15971 Eigenvalues --- 0.16000 0.16000 0.16000 0.16094 0.16653 Eigenvalues --- 0.28283 0.34627 0.34636 0.34636 0.34636 Eigenvalues --- 0.34647 0.355581000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.68329378D-06 EMin= 1.13779578D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00376349 RMS(Int)= 0.00001135 Iteration 2 RMS(Cart)= 0.00001081 RMS(Int)= 0.00000230 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000230 Iteration 1 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000074 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06291 0.00001 0.00000 -0.00002 -0.00002 2.06288 R2 2.91324 0.00002 0.00000 0.00021 0.00021 2.91345 R3 2.06354 0.00007 0.00000 -0.00005 -0.00005 2.06349 R4 2.06204 -0.00007 0.00000 0.00002 0.00002 2.06206 R5 2.06291 0.00001 0.00000 -0.00002 -0.00002 2.06288 R6 2.06354 0.00007 0.00000 -0.00005 -0.00005 2.06349 R7 2.06204 -0.00007 0.00000 0.00002 0.00002 2.06206 A1 1.95067 0.00002 0.00000 0.00002 0.00001 1.95068 A2 1.85571 0.00059 0.00000 0.00335 0.00335 1.85906 A3 1.88249 -0.00059 0.00000 -0.00336 -0.00336 1.87913 A4 1.94384 0.00036 0.00000 0.00184 0.00184 1.94568 A5 1.95631 -0.00037 0.00000 -0.00168 -0.00168 1.95462 A6 1.86973 0.00001 0.00000 -0.00007 -0.00007 1.86966 A7 1.95066 0.00002 0.00000 0.00002 0.00001 1.95068 A8 1.94384 0.00036 0.00000 0.00184 0.00184 1.94568 A9 1.95630 -0.00037 0.00000 -0.00168 -0.00168 1.95462 A10 1.85571 0.00059 0.00000 0.00335 0.00335 1.85906 A11 1.88249 -0.00059 0.00000 -0.00336 -0.00336 1.87913 A12 1.86973 0.00001 0.00000 -0.00007 -0.00007 1.86966 D1 1.92858 -0.00173 0.00000 0.00000 0.00000 1.92859 D2 -2.28171 -0.00072 0.00000 0.00549 0.00549 -2.27622 D3 -0.18718 -0.00071 0.00000 0.00553 0.00553 -0.18165 D4 -2.28172 -0.00072 0.00000 0.00549 0.00549 -2.27622 D5 -0.20883 0.00029 0.00000 0.01098 0.01098 -0.19785 D6 1.88570 0.00029 0.00000 0.01102 0.01102 1.89672 D7 -0.18718 -0.00071 0.00000 0.00553 0.00553 -0.18165 D8 1.88571 0.00029 0.00000 0.01102 0.01102 1.89673 D9 -2.30294 0.00030 0.00000 0.01106 0.01105 -2.29189 Item Value Threshold Converged? Maximum Force 0.000128 0.000450 YES RMS Force 0.000066 0.000300 YES Maximum Displacement 0.008401 0.001800 NO RMS Displacement 0.003765 0.001200 NO Predicted change in Energy=-3.834706D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.162255 -0.828704 0.399979 2 6 0 0.001936 0.002807 1.087938 3 6 0 1.433518 -0.002806 1.660190 4 1 0 2.026692 0.828706 1.274975 5 1 0 -0.744988 -0.096091 1.878308 6 1 0 -0.219577 0.926137 0.550256 7 1 0 1.429809 0.096091 2.747649 8 1 0 1.964626 -0.926138 1.423358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091631 0.000000 3 C 2.194706 1.541730 0.000000 4 H 2.881687 2.194705 1.091631 0.000000 5 H 1.749787 1.091953 2.191385 2.983534 0.000000 6 H 1.762197 1.091196 2.197183 2.362295 1.756340 7 H 2.983533 2.191384 1.091953 1.749789 2.349985 8 H 2.362292 2.197180 1.091196 1.762200 2.870186 6 7 8 6 H 0.000000 7 H 2.870189 0.000000 8 H 2.993991 1.756339 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.2992027 19.6655402 19.6293976 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0547574505 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.68D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000542 -0.000727 0.001356 Rot= 1.000000 0.000061 -0.000000 -0.000152 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8544061165 A.U. after 5 cycles NFock= 5 Conv=0.88D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000530392 0.000982338 -0.001314272 2 6 -0.000532154 -0.001498583 0.001313500 3 6 -0.000519941 0.001498577 0.001318476 4 1 0.000521745 -0.000982375 -0.001317637 5 1 0.000000219 0.000000482 0.000000846 6 1 0.000001536 0.000000393 -0.000000339 7 1 -0.000000896 -0.000000419 0.000000539 8 1 -0.000000902 -0.000000414 -0.000001114 ------------------------------------------------------------------- Cartesian Forces: Max 0.001498583 RMS 0.000776094 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001364076 RMS 0.000401197 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 222 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.84D-06 DEPred=-3.83D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.58D-02 DXNew= 5.0454D-01 7.7333D-02 Trust test= 1.00D+00 RLast= 2.58D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01136 0.05242 0.05292 0.05347 0.15970 Eigenvalues --- 0.16000 0.16000 0.16000 0.16093 0.16651 Eigenvalues --- 0.28284 0.34627 0.34636 0.34636 0.34636 Eigenvalues --- 0.34647 0.355571000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13564839D-02 Quartic linear search produced a step of 0.00210. Iteration 1 RMS(Cart)= 0.00001204 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06288 0.00000 -0.00000 0.00000 0.00000 2.06288 R2 2.91345 -0.00000 0.00000 -0.00001 -0.00001 2.91344 R3 2.06349 0.00000 -0.00000 0.00000 0.00000 2.06349 R4 2.06206 0.00000 0.00000 0.00000 0.00000 2.06206 R5 2.06288 0.00000 -0.00000 0.00000 0.00000 2.06288 R6 2.06349 0.00000 -0.00000 0.00000 0.00000 2.06349 R7 2.06206 0.00000 0.00000 0.00000 0.00000 2.06206 A1 1.95068 -0.00000 0.00000 -0.00001 -0.00001 1.95067 A2 1.85906 0.00046 0.00001 0.00001 0.00001 1.85907 A3 1.87913 -0.00044 -0.00001 0.00001 0.00000 1.87913 A4 1.94568 0.00024 0.00000 -0.00000 0.00000 1.94568 A5 1.95462 -0.00025 -0.00000 -0.00001 -0.00001 1.95461 A6 1.86966 0.00000 -0.00000 0.00001 0.00001 1.86967 A7 1.95068 -0.00000 0.00000 -0.00001 -0.00001 1.95066 A8 1.94568 0.00024 0.00000 -0.00000 0.00000 1.94568 A9 1.95462 -0.00025 -0.00000 -0.00001 -0.00001 1.95461 A10 1.85906 0.00046 0.00001 0.00001 0.00001 1.85907 A11 1.87913 -0.00044 -0.00001 0.00001 0.00000 1.87913 A12 1.86966 0.00000 -0.00000 0.00001 0.00001 1.86967 D1 1.92859 -0.00136 0.00000 0.00000 0.00000 1.92859 D2 -2.27622 -0.00062 0.00001 -0.00000 0.00001 -2.27621 D3 -0.18165 -0.00061 0.00001 0.00000 0.00001 -0.18164 D4 -2.27622 -0.00062 0.00001 -0.00000 0.00001 -2.27621 D5 -0.19785 0.00013 0.00002 -0.00000 0.00002 -0.19783 D6 1.89672 0.00013 0.00002 0.00000 0.00002 1.89675 D7 -0.18165 -0.00061 0.00001 0.00000 0.00001 -0.18164 D8 1.89673 0.00013 0.00002 0.00000 0.00002 1.89675 D9 -2.29189 0.00014 0.00002 0.00000 0.00003 -2.29186 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000026 0.001800 YES RMS Displacement 0.000012 0.001200 YES Predicted change in Energy=-3.993856D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0916 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5417 -DE/DX = 0.0 ! ! R3 R(2,5) 1.092 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0912 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0916 -DE/DX = 0.0 ! ! R6 R(3,7) 1.092 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0912 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.7655 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.516 -DE/DX = 0.0005 ! ! A3 A(1,2,6) 107.666 -DE/DX = -0.0004 ! ! A4 A(3,2,5) 111.4793 -DE/DX = 0.0002 ! ! A5 A(3,2,6) 111.9917 -DE/DX = -0.0002 ! ! A6 A(5,2,6) 107.1237 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.7655 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.4792 -DE/DX = 0.0002 ! ! A9 A(2,3,8) 111.9915 -DE/DX = -0.0002 ! ! A10 A(4,3,7) 106.5162 -DE/DX = 0.0005 ! ! A11 A(4,3,8) 107.6663 -DE/DX = -0.0004 ! ! A12 A(7,3,8) 107.1236 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 110.4998 -DE/DX = -0.0014 ! ! D2 D(1,2,3,7) -130.4179 -DE/DX = -0.0006 ! ! D3 D(1,2,3,8) -10.408 -DE/DX = -0.0006 ! ! D4 D(5,2,3,4) -130.418 -DE/DX = -0.0006 ! ! D5 D(5,2,3,7) -11.3358 -DE/DX = 0.0001 ! ! D6 D(5,2,3,8) 108.6741 -DE/DX = 0.0001 ! ! D7 D(6,2,3,4) -10.4078 -DE/DX = -0.0006 ! ! D8 D(6,2,3,7) 108.6745 -DE/DX = 0.0001 ! ! D9 D(6,2,3,8) -131.3156 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00080351 RMS(Int)= 0.00126412 Iteration 2 RMS(Cart)= 0.00000119 RMS(Int)= 0.00126411 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126411 Iteration 1 RMS(Cart)= 0.00047181 RMS(Int)= 0.00074202 Iteration 2 RMS(Cart)= 0.00027707 RMS(Int)= 0.00082708 Iteration 3 RMS(Cart)= 0.00016269 RMS(Int)= 0.00094170 Iteration 4 RMS(Cart)= 0.00009553 RMS(Int)= 0.00102406 Iteration 5 RMS(Cart)= 0.00005609 RMS(Int)= 0.00107636 Iteration 6 RMS(Cart)= 0.00003293 RMS(Int)= 0.00110821 Iteration 7 RMS(Cart)= 0.00001934 RMS(Int)= 0.00112727 Iteration 8 RMS(Cart)= 0.00001135 RMS(Int)= 0.00113858 Iteration 9 RMS(Cart)= 0.00000667 RMS(Int)= 0.00114525 Iteration 10 RMS(Cart)= 0.00000391 RMS(Int)= 0.00114919 Iteration 11 RMS(Cart)= 0.00000230 RMS(Int)= 0.00115150 Iteration 12 RMS(Cart)= 0.00000135 RMS(Int)= 0.00115286 Iteration 13 RMS(Cart)= 0.00000079 RMS(Int)= 0.00115366 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.163853 -0.830173 0.401949 2 6 0 0.002392 0.003488 1.086808 3 6 0 1.433967 -0.003487 1.659057 4 1 0 2.026491 0.830175 1.277503 5 1 0 -0.743353 -0.095525 1.878277 6 1 0 -0.220061 0.926781 0.549450 7 1 0 1.428646 0.095525 2.746499 8 1 0 1.965532 -0.926783 1.423108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091632 0.000000 3 C 2.194711 1.541727 0.000000 4 H 2.884607 2.194710 1.091632 0.000000 5 H 1.747876 1.091954 2.190263 2.981591 0.000000 6 H 1.764031 1.091196 2.198280 2.363555 1.756339 7 H 2.981591 2.190262 1.091954 1.747878 2.346890 8 H 2.363552 2.198277 1.091196 1.764034 2.869883 6 7 8 6 H 0.000000 7 H 2.869886 0.000000 8 H 2.995964 1.756338 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.3000983 19.6711028 19.6240198 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0548712042 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.68D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000475 0.000630 -0.001188 Rot= 1.000000 -0.000053 0.000000 0.000132 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8543741335 A.U. after 6 cycles NFock= 6 Conv=0.30D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000615336 0.001162962 -0.001576647 2 6 -0.000670496 -0.001906400 0.001628396 3 6 -0.000636792 0.001906422 0.001641972 4 1 0.000641073 -0.001163004 -0.001566310 5 1 -0.000064387 0.000161705 0.000052251 6 1 0.000099316 -0.000129444 -0.000112335 7 1 0.000010470 -0.000161653 0.000082315 8 1 0.000005480 0.000129412 -0.000149641 ------------------------------------------------------------------- Cartesian Forces: Max 0.001906422 RMS 0.000958512 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001663726 RMS 0.000493598 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 223 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01136 0.05225 0.05292 0.05363 0.15971 Eigenvalues --- 0.16000 0.16000 0.16000 0.16094 0.16651 Eigenvalues --- 0.28284 0.34627 0.34636 0.34636 0.34636 Eigenvalues --- 0.34647 0.355571000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.70537052D-06 EMin= 1.13559611D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00377373 RMS(Int)= 0.00001141 Iteration 2 RMS(Cart)= 0.00001087 RMS(Int)= 0.00000231 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000231 Iteration 1 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000074 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06289 0.00001 0.00000 -0.00002 -0.00002 2.06286 R2 2.91344 0.00002 0.00000 0.00020 0.00020 2.91365 R3 2.06349 0.00007 0.00000 -0.00005 -0.00005 2.06344 R4 2.06206 -0.00007 0.00000 0.00002 0.00002 2.06208 R5 2.06289 0.00001 0.00000 -0.00002 -0.00002 2.06286 R6 2.06349 0.00007 0.00000 -0.00005 -0.00005 2.06344 R7 2.06206 -0.00007 0.00000 0.00002 0.00002 2.06208 A1 1.95069 0.00002 0.00000 0.00001 0.00001 1.95070 A2 1.85613 0.00057 0.00000 0.00336 0.00336 1.85949 A3 1.88197 -0.00057 0.00000 -0.00336 -0.00337 1.87861 A4 1.94411 0.00035 0.00000 0.00184 0.00184 1.94595 A5 1.95617 -0.00036 0.00000 -0.00169 -0.00169 1.95448 A6 1.86966 0.00001 0.00000 -0.00007 -0.00006 1.86959 A7 1.95069 0.00002 0.00000 0.00001 0.00001 1.95070 A8 1.94411 0.00035 0.00000 0.00184 0.00184 1.94595 A9 1.95617 -0.00036 0.00000 -0.00169 -0.00169 1.95448 A10 1.85613 0.00057 0.00000 0.00336 0.00336 1.85949 A11 1.88198 -0.00057 0.00000 -0.00336 -0.00337 1.87861 A12 1.86966 0.00001 0.00000 -0.00007 -0.00006 1.86959 D1 1.93731 -0.00166 0.00000 0.00000 0.00000 1.93731 D2 -2.27225 -0.00069 0.00000 0.00551 0.00551 -2.26675 D3 -0.17771 -0.00068 0.00000 0.00554 0.00554 -0.17217 D4 -2.27226 -0.00069 0.00000 0.00550 0.00551 -2.26675 D5 -0.19864 0.00028 0.00000 0.01101 0.01101 -0.18762 D6 1.89591 0.00029 0.00000 0.01105 0.01105 1.90695 D7 -0.17771 -0.00068 0.00000 0.00554 0.00554 -0.17217 D8 1.89591 0.00029 0.00000 0.01105 0.01105 1.90696 D9 -2.29273 0.00029 0.00000 0.01108 0.01108 -2.28165 Item Value Threshold Converged? Maximum Force 0.000128 0.000450 YES RMS Force 0.000066 0.000300 YES Maximum Displacement 0.008434 0.001800 NO RMS Displacement 0.003775 0.001200 NO Predicted change in Energy=-3.846079D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.163648 -0.831358 0.403548 2 6 0 0.001820 0.002706 1.088086 3 6 0 1.433500 -0.002705 1.660377 4 1 0 2.025241 0.831360 1.278520 5 1 0 -0.745460 -0.091062 1.878709 6 1 0 -0.217924 0.923897 0.546006 7 1 0 1.429874 0.091061 2.748264 8 1 0 1.966358 -0.923898 1.419141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091620 0.000000 3 C 2.194805 1.541835 0.000000 4 H 2.884691 2.194804 1.091620 0.000000 5 H 1.750041 1.091926 2.191653 2.981253 0.000000 6 H 1.761863 1.091206 2.197184 2.361553 1.756283 7 H 2.981252 2.191652 1.091926 1.750043 2.349760 8 H 2.361550 2.197181 1.091206 1.761866 2.873808 6 7 8 6 H 0.000000 7 H 2.873812 0.000000 8 H 2.991287 1.756282 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.3036766 19.6621785 19.6278868 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0535594852 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.68D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000545 -0.000724 0.001364 Rot= 1.000000 0.000060 -0.000000 -0.000151 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8543779861 A.U. after 5 cycles NFock= 5 Conv=0.86D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000506696 0.000930018 -0.001256022 2 6 -0.000508213 -0.001418864 0.001255316 3 6 -0.000497178 0.001418857 0.001259824 4 1 0.000498759 -0.000930054 -0.001259098 5 1 0.000000195 0.000000495 0.000000829 6 1 0.000001508 0.000000403 -0.000000318 7 1 -0.000000872 -0.000000432 0.000000547 8 1 -0.000000895 -0.000000424 -0.000001076 ------------------------------------------------------------------- Cartesian Forces: Max 0.001418864 RMS 0.000738612 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001299640 RMS 0.000382241 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 223 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.85D-06 DEPred=-3.85D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.58D-02 DXNew= 5.0454D-01 7.7529D-02 Trust test= 1.00D+00 RLast= 2.58D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.05244 0.05291 0.05344 0.15970 Eigenvalues --- 0.16000 0.16000 0.16000 0.16093 0.16649 Eigenvalues --- 0.28285 0.34627 0.34636 0.34636 0.34636 Eigenvalues --- 0.34646 0.355561000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13351997D-02 Quartic linear search produced a step of 0.00208. Iteration 1 RMS(Cart)= 0.00001177 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06286 0.00000 -0.00000 0.00000 0.00000 2.06286 R2 2.91365 -0.00000 0.00000 -0.00001 -0.00001 2.91364 R3 2.06344 0.00000 -0.00000 0.00000 0.00000 2.06344 R4 2.06208 0.00000 0.00000 0.00000 0.00000 2.06208 R5 2.06286 0.00000 -0.00000 0.00000 0.00000 2.06286 R6 2.06344 0.00000 -0.00000 0.00000 0.00000 2.06344 R7 2.06208 0.00000 0.00000 0.00000 0.00000 2.06208 A1 1.95070 -0.00000 0.00000 -0.00001 -0.00001 1.95069 A2 1.85949 0.00044 0.00001 0.00001 0.00001 1.85950 A3 1.87861 -0.00042 -0.00001 0.00001 0.00000 1.87861 A4 1.94595 0.00023 0.00000 -0.00000 0.00000 1.94595 A5 1.95448 -0.00023 -0.00000 -0.00001 -0.00001 1.95447 A6 1.86959 0.00000 -0.00000 0.00001 0.00001 1.86960 A7 1.95070 -0.00000 0.00000 -0.00001 -0.00001 1.95068 A8 1.94595 0.00023 0.00000 -0.00000 0.00000 1.94595 A9 1.95448 -0.00023 -0.00000 -0.00001 -0.00001 1.95447 A10 1.85949 0.00044 0.00001 0.00001 0.00001 1.85950 A11 1.87861 -0.00042 -0.00001 0.00001 0.00000 1.87861 A12 1.86959 0.00000 -0.00000 0.00001 0.00001 1.86960 D1 1.93731 -0.00130 0.00000 0.00000 0.00000 1.93731 D2 -2.26675 -0.00059 0.00001 -0.00000 0.00001 -2.26674 D3 -0.17217 -0.00059 0.00001 0.00000 0.00001 -0.17216 D4 -2.26675 -0.00059 0.00001 -0.00000 0.00001 -2.26674 D5 -0.18762 0.00012 0.00002 -0.00000 0.00002 -0.18760 D6 1.90695 0.00013 0.00002 0.00000 0.00002 1.90697 D7 -0.17217 -0.00059 0.00001 0.00000 0.00001 -0.17216 D8 1.90696 0.00013 0.00002 0.00000 0.00002 1.90698 D9 -2.28165 0.00013 0.00002 0.00000 0.00003 -2.28163 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000026 0.001800 YES RMS Displacement 0.000012 0.001200 YES Predicted change in Energy=-3.802313D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0916 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5418 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0919 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0912 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0916 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0919 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0912 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.7666 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.5408 -DE/DX = 0.0004 ! ! A3 A(1,2,6) 107.6363 -DE/DX = -0.0004 ! ! A4 A(3,2,5) 111.4949 -DE/DX = 0.0002 ! ! A5 A(3,2,6) 111.9836 -DE/DX = -0.0002 ! ! A6 A(5,2,6) 107.1198 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.7666 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.4948 -DE/DX = 0.0002 ! ! A9 A(2,3,8) 111.9834 -DE/DX = -0.0002 ! ! A10 A(4,3,7) 106.541 -DE/DX = 0.0004 ! ! A11 A(4,3,8) 107.6366 -DE/DX = -0.0004 ! ! A12 A(7,3,8) 107.1198 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 110.9998 -DE/DX = -0.0013 ! ! D2 D(1,2,3,7) -129.875 -DE/DX = -0.0006 ! ! D3 D(1,2,3,8) -9.8648 -DE/DX = -0.0006 ! ! D4 D(5,2,3,4) -129.8752 -DE/DX = -0.0006 ! ! D5 D(5,2,3,7) -10.7501 -DE/DX = 0.0001 ! ! D6 D(5,2,3,8) 109.2602 -DE/DX = 0.0001 ! ! D7 D(6,2,3,4) -9.8646 -DE/DX = -0.0006 ! ! D8 D(6,2,3,7) 109.2606 -DE/DX = 0.0001 ! ! D9 D(6,2,3,8) -130.7292 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00080422 RMS(Int)= 0.00126410 Iteration 2 RMS(Cart)= 0.00000119 RMS(Int)= 0.00126410 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126410 Iteration 1 RMS(Cart)= 0.00047222 RMS(Int)= 0.00074200 Iteration 2 RMS(Cart)= 0.00027731 RMS(Int)= 0.00082706 Iteration 3 RMS(Cart)= 0.00016283 RMS(Int)= 0.00094168 Iteration 4 RMS(Cart)= 0.00009561 RMS(Int)= 0.00102403 Iteration 5 RMS(Cart)= 0.00005613 RMS(Int)= 0.00107632 Iteration 6 RMS(Cart)= 0.00003296 RMS(Int)= 0.00110817 Iteration 7 RMS(Cart)= 0.00001935 RMS(Int)= 0.00112723 Iteration 8 RMS(Cart)= 0.00001136 RMS(Int)= 0.00113854 Iteration 9 RMS(Cart)= 0.00000667 RMS(Int)= 0.00114522 Iteration 10 RMS(Cart)= 0.00000392 RMS(Int)= 0.00114915 Iteration 11 RMS(Cart)= 0.00000230 RMS(Int)= 0.00115146 Iteration 12 RMS(Cart)= 0.00000135 RMS(Int)= 0.00115282 Iteration 13 RMS(Cart)= 0.00000079 RMS(Int)= 0.00115362 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.165245 -0.832818 0.405526 2 6 0 0.002277 0.003383 1.086953 3 6 0 1.433950 -0.003381 1.659241 4 1 0 2.025035 0.832819 1.281054 5 1 0 -0.743820 -0.090499 1.878678 6 1 0 -0.218415 0.924538 0.545196 7 1 0 1.428707 0.090499 2.747112 8 1 0 1.967272 -0.924539 1.418892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091621 0.000000 3 C 2.194810 1.541832 0.000000 4 H 2.887598 2.194809 1.091621 0.000000 5 H 1.748131 1.091927 2.190531 2.979300 0.000000 6 H 1.763699 1.091206 2.198280 2.362830 1.756282 7 H 2.979299 2.190529 1.091927 1.748133 2.346659 8 H 2.362827 2.198278 1.091206 1.763702 2.873507 6 7 8 6 H 0.000000 7 H 2.873510 0.000000 8 H 2.993268 1.756281 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.3045289 19.6677216 19.6225290 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0536704188 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.68D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000476 0.000626 -0.001191 Rot= 1.000000 -0.000052 0.000000 0.000131 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8543473668 A.U. after 6 cycles NFock= 6 Conv=0.30D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000592263 0.001109566 -0.001518829 2 6 -0.000646572 -0.001823316 0.001571445 3 6 -0.000614870 0.001823335 0.001584226 4 1 0.000617935 -0.001109606 -0.001508514 5 1 -0.000063880 0.000162081 0.000051495 6 1 0.000098967 -0.000130201 -0.000112053 7 1 0.000010617 -0.000162029 0.000081421 8 1 0.000005538 0.000130169 -0.000149191 ------------------------------------------------------------------- Cartesian Forces: Max 0.001823335 RMS 0.000920741 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001599159 RMS 0.000474765 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 224 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01133 0.05227 0.05291 0.05360 0.15971 Eigenvalues --- 0.16000 0.16000 0.16000 0.16093 0.16649 Eigenvalues --- 0.28285 0.34627 0.34636 0.34636 0.34636 Eigenvalues --- 0.34646 0.355561000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.72641969D-06 EMin= 1.13347417D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00378361 RMS(Int)= 0.00001147 Iteration 2 RMS(Cart)= 0.00001092 RMS(Int)= 0.00000232 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000232 Iteration 1 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000074 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06287 0.00001 0.00000 -0.00002 -0.00002 2.06284 R2 2.91364 0.00002 0.00000 0.00019 0.00019 2.91383 R3 2.06344 0.00007 0.00000 -0.00005 -0.00005 2.06339 R4 2.06208 -0.00007 0.00000 0.00002 0.00002 2.06210 R5 2.06287 0.00001 0.00000 -0.00002 -0.00002 2.06284 R6 2.06344 0.00007 0.00000 -0.00005 -0.00005 2.06339 R7 2.06208 -0.00007 0.00000 0.00002 0.00002 2.06210 A1 1.95071 0.00002 0.00000 0.00001 0.00001 1.95071 A2 1.85656 0.00055 0.00000 0.00337 0.00337 1.85993 A3 1.88146 -0.00055 0.00000 -0.00337 -0.00337 1.87808 A4 1.94439 0.00033 0.00000 0.00184 0.00184 1.94623 A5 1.95603 -0.00035 0.00000 -0.00170 -0.00170 1.95433 A6 1.86959 0.00001 0.00000 -0.00006 -0.00006 1.86953 A7 1.95070 0.00002 0.00000 0.00001 0.00001 1.95071 A8 1.94439 0.00033 0.00000 0.00184 0.00184 1.94623 A9 1.95603 -0.00035 0.00000 -0.00170 -0.00170 1.95433 A10 1.85657 0.00055 0.00000 0.00337 0.00337 1.85994 A11 1.88146 -0.00055 0.00000 -0.00337 -0.00337 1.87809 A12 1.86959 0.00001 0.00000 -0.00006 -0.00006 1.86953 D1 1.94604 -0.00160 0.00000 0.00000 0.00000 1.94604 D2 -2.26278 -0.00066 0.00000 0.00552 0.00552 -2.25726 D3 -0.16823 -0.00066 0.00000 0.00555 0.00555 -0.16268 D4 -2.26278 -0.00066 0.00000 0.00552 0.00552 -2.25726 D5 -0.18841 0.00028 0.00000 0.01104 0.01104 -0.17737 D6 1.90613 0.00028 0.00000 0.01107 0.01107 1.91721 D7 -0.16823 -0.00066 0.00000 0.00555 0.00555 -0.16268 D8 1.90614 0.00028 0.00000 0.01107 0.01107 1.91721 D9 -2.28250 0.00029 0.00000 0.01111 0.01110 -2.27139 Item Value Threshold Converged? Maximum Force 0.000128 0.000450 YES RMS Force 0.000066 0.000300 YES Maximum Displacement 0.008467 0.001800 NO RMS Displacement 0.003785 0.001200 NO Predicted change in Energy=-3.856943D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.165041 -0.833998 0.407133 2 6 0 0.001704 0.002604 1.088239 3 6 0 1.433478 -0.002602 1.660568 4 1 0 2.023779 0.834000 1.282078 5 1 0 -0.745923 -0.086019 1.879090 6 1 0 -0.216264 0.921628 0.541762 7 1 0 1.429947 0.086018 2.748860 8 1 0 1.968081 -0.921630 1.414922 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091610 0.000000 3 C 2.194899 1.541935 0.000000 4 H 2.887677 2.194898 1.091610 0.000000 5 H 1.750301 1.091900 2.191917 2.978944 0.000000 6 H 1.761526 1.091217 2.197175 2.360835 1.756228 7 H 2.978943 2.191916 1.091900 1.750304 2.349576 8 H 2.360832 2.197173 1.091217 1.761529 2.877415 6 7 8 6 H 0.000000 7 H 2.877418 0.000000 8 H 2.988540 1.756227 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.3079339 19.6589232 19.6265005 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0524179386 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.68D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000548 -0.000721 0.001372 Rot= 1.000000 0.000060 -0.000000 -0.000151 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8543512301 A.U. after 5 cycles NFock= 5 Conv=0.83D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000482408 0.000877455 -0.001196266 2 6 -0.000483687 -0.001338780 0.001195622 3 6 -0.000473799 0.001338773 0.001199674 4 1 0.000475162 -0.000877490 -0.001199060 5 1 0.000000171 0.000000507 0.000000810 6 1 0.000001479 0.000000412 -0.000000297 7 1 -0.000000846 -0.000000444 0.000000553 8 1 -0.000000888 -0.000000433 -0.000001038 ------------------------------------------------------------------- Cartesian Forces: Max 0.001338780 RMS 0.000700566 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001234064 RMS 0.000362950 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 224 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.86D-06 DEPred=-3.86D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.59D-02 DXNew= 5.0454D-01 7.7717D-02 Trust test= 1.00D+00 RLast= 2.59D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01131 0.05246 0.05291 0.05341 0.15970 Eigenvalues --- 0.16000 0.16000 0.16000 0.16092 0.16648 Eigenvalues --- 0.28286 0.34627 0.34636 0.34636 0.34636 Eigenvalues --- 0.34646 0.355551000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13147071D-02 Quartic linear search produced a step of 0.00206. Iteration 1 RMS(Cart)= 0.00001151 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06284 0.00000 -0.00000 0.00000 0.00000 2.06285 R2 2.91383 -0.00000 0.00000 -0.00001 -0.00001 2.91383 R3 2.06339 0.00000 -0.00000 0.00000 0.00000 2.06339 R4 2.06210 0.00000 0.00000 0.00000 0.00000 2.06210 R5 2.06284 0.00000 -0.00000 0.00000 0.00000 2.06285 R6 2.06339 0.00000 -0.00000 0.00000 0.00000 2.06339 R7 2.06210 0.00000 0.00000 0.00000 0.00000 2.06210 A1 1.95071 -0.00000 0.00000 -0.00001 -0.00001 1.95070 A2 1.85993 0.00042 0.00001 0.00001 0.00001 1.85995 A3 1.87808 -0.00040 -0.00001 0.00001 0.00000 1.87809 A4 1.94623 0.00022 0.00000 -0.00000 0.00000 1.94623 A5 1.95433 -0.00022 -0.00000 -0.00001 -0.00001 1.95432 A6 1.86953 0.00000 -0.00000 0.00001 0.00001 1.86954 A7 1.95071 -0.00000 0.00000 -0.00001 -0.00001 1.95070 A8 1.94623 0.00022 0.00000 -0.00000 0.00000 1.94623 A9 1.95433 -0.00022 -0.00000 -0.00001 -0.00001 1.95432 A10 1.85994 0.00042 0.00001 0.00001 0.00001 1.85995 A11 1.87809 -0.00040 -0.00001 0.00001 0.00000 1.87809 A12 1.86953 0.00000 -0.00000 0.00001 0.00001 1.86953 D1 1.94604 -0.00123 0.00000 0.00000 0.00000 1.94604 D2 -2.25726 -0.00056 0.00001 -0.00000 0.00001 -2.25725 D3 -0.16268 -0.00056 0.00001 0.00000 0.00001 -0.16267 D4 -2.25726 -0.00056 0.00001 -0.00000 0.00001 -2.25725 D5 -0.17737 0.00012 0.00002 -0.00000 0.00002 -0.17735 D6 1.91721 0.00012 0.00002 0.00000 0.00002 1.91723 D7 -0.16268 -0.00056 0.00001 0.00000 0.00001 -0.16266 D8 1.91721 0.00012 0.00002 0.00000 0.00002 1.91724 D9 -2.27139 0.00012 0.00002 0.00000 0.00003 -2.27137 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000026 0.001800 YES RMS Displacement 0.000011 0.001200 YES Predicted change in Energy=-3.607573D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0916 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5419 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0919 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0912 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0916 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0919 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0912 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.7677 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.5663 -DE/DX = 0.0004 ! ! A3 A(1,2,6) 107.6063 -DE/DX = -0.0004 ! ! A4 A(3,2,5) 111.5106 -DE/DX = 0.0002 ! ! A5 A(3,2,6) 111.9751 -DE/DX = -0.0002 ! ! A6 A(5,2,6) 107.1161 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.7677 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.5105 -DE/DX = 0.0002 ! ! A9 A(2,3,8) 111.9749 -DE/DX = -0.0002 ! ! A10 A(4,3,7) 106.5665 -DE/DX = 0.0004 ! ! A11 A(4,3,8) 107.6066 -DE/DX = -0.0004 ! ! A12 A(7,3,8) 107.116 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 111.4998 -DE/DX = -0.0012 ! ! D2 D(1,2,3,7) -129.3313 -DE/DX = -0.0006 ! ! D3 D(1,2,3,8) -9.3208 -DE/DX = -0.0006 ! ! D4 D(5,2,3,4) -129.3315 -DE/DX = -0.0006 ! ! D5 D(5,2,3,7) -10.1627 -DE/DX = 0.0001 ! ! D6 D(5,2,3,8) 109.8478 -DE/DX = 0.0001 ! ! D7 D(6,2,3,4) -9.3207 -DE/DX = -0.0006 ! ! D8 D(6,2,3,7) 109.8482 -DE/DX = 0.0001 ! ! D9 D(6,2,3,8) -130.1413 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00080494 RMS(Int)= 0.00126409 Iteration 2 RMS(Cart)= 0.00000119 RMS(Int)= 0.00126409 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126409 Iteration 1 RMS(Cart)= 0.00047263 RMS(Int)= 0.00074199 Iteration 2 RMS(Cart)= 0.00027754 RMS(Int)= 0.00082704 Iteration 3 RMS(Cart)= 0.00016297 RMS(Int)= 0.00094165 Iteration 4 RMS(Cart)= 0.00009568 RMS(Int)= 0.00102401 Iteration 5 RMS(Cart)= 0.00005618 RMS(Int)= 0.00107629 Iteration 6 RMS(Cart)= 0.00003298 RMS(Int)= 0.00110814 Iteration 7 RMS(Cart)= 0.00001937 RMS(Int)= 0.00112720 Iteration 8 RMS(Cart)= 0.00001137 RMS(Int)= 0.00113850 Iteration 9 RMS(Cart)= 0.00000668 RMS(Int)= 0.00114518 Iteration 10 RMS(Cart)= 0.00000392 RMS(Int)= 0.00114911 Iteration 11 RMS(Cart)= 0.00000230 RMS(Int)= 0.00115142 Iteration 12 RMS(Cart)= 0.00000135 RMS(Int)= 0.00115278 Iteration 13 RMS(Cart)= 0.00000079 RMS(Int)= 0.00115358 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.166638 -0.835449 0.409119 2 6 0 0.002163 0.003276 1.087103 3 6 0 1.433929 -0.003274 1.659428 4 1 0 2.023567 0.835451 1.284617 5 1 0 -0.744279 -0.085460 1.879060 6 1 0 -0.216761 0.922265 0.540947 7 1 0 1.428776 0.085460 2.747705 8 1 0 1.969003 -0.922266 1.414673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091611 0.000000 3 C 2.194904 1.541932 0.000000 4 H 2.890571 2.194903 1.091611 0.000000 5 H 1.748394 1.091900 2.190795 2.976980 0.000000 6 H 1.763364 1.091217 2.198272 2.362128 1.756227 7 H 2.976978 2.190794 1.091900 1.748396 2.346470 8 H 2.362125 2.198270 1.091217 1.763367 2.877116 6 7 8 6 H 0.000000 7 H 2.877119 0.000000 8 H 2.990528 1.756226 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.3087423 19.6644463 19.6211629 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0525259401 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.68D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000478 0.000622 -0.001195 Rot= 1.000000 -0.000052 0.000000 0.000130 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8543219985 A.U. after 6 cycles NFock= 6 Conv=0.30D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000568605 0.001055932 -0.001459500 2 6 -0.000622051 -0.001739853 0.001512976 3 6 -0.000592334 0.001739871 0.001524967 4 1 0.000594180 -0.001055969 -0.001449219 5 1 -0.000063367 0.000162445 0.000050740 6 1 0.000098613 -0.000130958 -0.000111758 7 1 0.000010762 -0.000162394 0.000080525 8 1 0.000005593 0.000130927 -0.000148730 ------------------------------------------------------------------- Cartesian Forces: Max 0.001739871 RMS 0.000882423 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001533455 RMS 0.000455615 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 225 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01131 0.05229 0.05290 0.05357 0.15971 Eigenvalues --- 0.16000 0.16000 0.16000 0.16092 0.16648 Eigenvalues --- 0.28286 0.34627 0.34636 0.34636 0.34636 Eigenvalues --- 0.34646 0.355551000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.74641107D-06 EMin= 1.13143137D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00379312 RMS(Int)= 0.00001153 Iteration 2 RMS(Cart)= 0.00001097 RMS(Int)= 0.00000234 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000234 Iteration 1 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000074 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06285 0.00001 0.00000 -0.00002 -0.00002 2.06283 R2 2.91383 0.00002 0.00000 0.00019 0.00019 2.91401 R3 2.06339 0.00007 0.00000 -0.00005 -0.00005 2.06334 R4 2.06210 -0.00007 0.00000 0.00002 0.00002 2.06212 R5 2.06285 0.00001 0.00000 -0.00002 -0.00002 2.06283 R6 2.06339 0.00007 0.00000 -0.00005 -0.00005 2.06334 R7 2.06210 -0.00007 0.00000 0.00002 0.00002 2.06212 A1 1.95072 0.00002 0.00000 0.00001 0.00001 1.95073 A2 1.85701 0.00053 0.00000 0.00338 0.00338 1.86039 A3 1.88094 -0.00053 0.00000 -0.00338 -0.00338 1.87756 A4 1.94466 0.00032 0.00000 0.00184 0.00184 1.94650 A5 1.95588 -0.00034 0.00000 -0.00170 -0.00170 1.95418 A6 1.86953 0.00001 0.00000 -0.00006 -0.00006 1.86947 A7 1.95072 0.00002 0.00000 0.00001 0.00001 1.95073 A8 1.94466 0.00032 0.00000 0.00184 0.00184 1.94650 A9 1.95588 -0.00034 0.00000 -0.00170 -0.00170 1.95418 A10 1.85701 0.00053 0.00000 0.00338 0.00338 1.86039 A11 1.88094 -0.00053 0.00000 -0.00338 -0.00338 1.87756 A12 1.86952 0.00001 0.00000 -0.00006 -0.00006 1.86946 D1 1.95476 -0.00153 0.00000 0.00000 0.00000 1.95477 D2 -2.25329 -0.00063 0.00000 0.00553 0.00554 -2.24776 D3 -0.15874 -0.00063 0.00000 0.00557 0.00556 -0.15317 D4 -2.25329 -0.00063 0.00000 0.00553 0.00554 -2.24776 D5 -0.17816 0.00027 0.00000 0.01107 0.01107 -0.16709 D6 1.91639 0.00028 0.00000 0.01110 0.01110 1.92749 D7 -0.15874 -0.00063 0.00000 0.00556 0.00556 -0.15317 D8 1.91640 0.00028 0.00000 0.01110 0.01110 1.92749 D9 -2.27224 0.00028 0.00000 0.01113 0.01113 -2.26111 Item Value Threshold Converged? Maximum Force 0.000128 0.000450 YES RMS Force 0.000066 0.000300 YES Maximum Displacement 0.008499 0.001800 NO RMS Displacement 0.003794 0.001200 NO Predicted change in Energy=-3.867283D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.166434 -0.836625 0.410734 2 6 0 0.001589 0.002500 1.088398 3 6 0 1.433452 -0.002498 1.660762 4 1 0 2.022306 0.836627 1.285646 5 1 0 -0.746378 -0.080963 1.879452 6 1 0 -0.214598 0.919332 0.537523 7 1 0 1.430027 0.080962 2.749435 8 1 0 1.969796 -0.919333 1.410702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091600 0.000000 3 C 2.194988 1.542030 0.000000 4 H 2.890644 2.194988 1.091601 0.000000 5 H 1.750569 1.091873 2.192177 2.976607 0.000000 6 H 1.761187 1.091228 2.197158 2.360141 1.756175 7 H 2.976605 2.192176 1.091873 1.750572 2.349432 8 H 2.360138 2.197156 1.091228 1.761190 2.881005 6 7 8 6 H 0.000000 7 H 2.881008 0.000000 8 H 2.985750 1.756174 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.3119702 19.6557777 19.6252402 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0513341011 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.68D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000552 -0.000718 0.001380 Rot= 1.000000 0.000060 -0.000000 -0.000150 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8543258719 A.U. after 5 cycles NFock= 5 Conv=0.81D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000457547 0.000824705 -0.001135045 2 6 -0.000458593 -0.001258416 0.001134463 3 6 -0.000449821 0.001258409 0.001138071 4 1 0.000450971 -0.000824739 -0.001137567 5 1 0.000000146 0.000000518 0.000000792 6 1 0.000001447 0.000000421 -0.000000275 7 1 -0.000000819 -0.000000456 0.000000559 8 1 -0.000000879 -0.000000441 -0.000000998 ------------------------------------------------------------------- Cartesian Forces: Max 0.001258416 RMS 0.000661989 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001167400 RMS 0.000343340 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 225 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.87D-06 DEPred=-3.87D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.60D-02 DXNew= 5.0454D-01 7.7897D-02 Trust test= 1.00D+00 RLast= 2.60D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01130 0.05248 0.05290 0.05338 0.15969 Eigenvalues --- 0.16000 0.16000 0.16000 0.16091 0.16646 Eigenvalues --- 0.28286 0.34627 0.34636 0.34636 0.34636 Eigenvalues --- 0.34646 0.355541000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.12950213D-02 Quartic linear search produced a step of 0.00205. Iteration 1 RMS(Cart)= 0.00001123 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06283 0.00000 -0.00000 0.00000 0.00000 2.06283 R2 2.91401 -0.00000 0.00000 -0.00001 -0.00001 2.91401 R3 2.06334 0.00000 -0.00000 0.00000 0.00000 2.06334 R4 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R5 2.06283 0.00000 -0.00000 0.00000 0.00000 2.06283 R6 2.06334 0.00000 -0.00000 0.00000 0.00000 2.06334 R7 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 A1 1.95073 -0.00000 0.00000 -0.00001 -0.00001 1.95072 A2 1.86039 0.00039 0.00001 0.00001 0.00001 1.86040 A3 1.87756 -0.00038 -0.00001 0.00001 0.00000 1.87756 A4 1.94650 0.00021 0.00000 -0.00000 0.00000 1.94650 A5 1.95418 -0.00021 -0.00000 -0.00001 -0.00001 1.95417 A6 1.86947 0.00000 -0.00000 0.00001 0.00001 1.86947 A7 1.95073 -0.00000 0.00000 -0.00001 -0.00001 1.95072 A8 1.94650 0.00021 0.00000 -0.00000 0.00000 1.94650 A9 1.95418 -0.00021 -0.00000 -0.00001 -0.00001 1.95417 A10 1.86039 0.00039 0.00001 0.00001 0.00001 1.86040 A11 1.87756 -0.00038 -0.00001 0.00001 0.00000 1.87756 A12 1.86946 0.00000 -0.00000 0.00001 0.00001 1.86947 D1 1.95477 -0.00117 0.00000 0.00000 0.00000 1.95477 D2 -2.24776 -0.00053 0.00001 -0.00000 0.00001 -2.24774 D3 -0.15317 -0.00053 0.00001 0.00000 0.00001 -0.15316 D4 -2.24776 -0.00053 0.00001 -0.00000 0.00001 -2.24775 D5 -0.16709 0.00011 0.00002 -0.00000 0.00002 -0.16707 D6 1.92749 0.00011 0.00002 0.00000 0.00002 1.92751 D7 -0.15317 -0.00053 0.00001 0.00000 0.00001 -0.15316 D8 1.92749 0.00011 0.00002 0.00000 0.00002 1.92752 D9 -2.26111 0.00012 0.00002 0.00000 0.00003 -2.26108 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000025 0.001800 YES RMS Displacement 0.000011 0.001200 YES Predicted change in Energy=-3.409774D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0916 -DE/DX = 0.0 ! ! R2 R(2,3) 1.542 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0919 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0912 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0916 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0919 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0912 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.7687 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.5924 -DE/DX = 0.0004 ! ! A3 A(1,2,6) 107.5761 -DE/DX = -0.0004 ! ! A4 A(3,2,5) 111.5263 -DE/DX = 0.0002 ! ! A5 A(3,2,6) 111.9662 -DE/DX = -0.0002 ! ! A6 A(5,2,6) 107.1125 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.7687 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.5262 -DE/DX = 0.0002 ! ! A9 A(2,3,8) 111.966 -DE/DX = -0.0002 ! ! A10 A(4,3,7) 106.5926 -DE/DX = 0.0004 ! ! A11 A(4,3,8) 107.5763 -DE/DX = -0.0004 ! ! A12 A(7,3,8) 107.1124 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 111.9998 -DE/DX = -0.0012 ! ! D2 D(1,2,3,7) -128.7869 -DE/DX = -0.0005 ! ! D3 D(1,2,3,8) -8.7762 -DE/DX = -0.0005 ! ! D4 D(5,2,3,4) -128.7871 -DE/DX = -0.0005 ! ! D5 D(5,2,3,7) -9.5738 -DE/DX = 0.0001 ! ! D6 D(5,2,3,8) 110.4369 -DE/DX = 0.0001 ! ! D7 D(6,2,3,4) -8.776 -DE/DX = -0.0005 ! ! D8 D(6,2,3,7) 110.4372 -DE/DX = 0.0001 ! ! D9 D(6,2,3,8) -129.5521 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00080565 RMS(Int)= 0.00126408 Iteration 2 RMS(Cart)= 0.00000119 RMS(Int)= 0.00126408 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126408 Iteration 1 RMS(Cart)= 0.00047304 RMS(Int)= 0.00074197 Iteration 2 RMS(Cart)= 0.00027778 RMS(Int)= 0.00082703 Iteration 3 RMS(Cart)= 0.00016310 RMS(Int)= 0.00094163 Iteration 4 RMS(Cart)= 0.00009576 RMS(Int)= 0.00102398 Iteration 5 RMS(Cart)= 0.00005622 RMS(Int)= 0.00107626 Iteration 6 RMS(Cart)= 0.00003301 RMS(Int)= 0.00110811 Iteration 7 RMS(Cart)= 0.00001938 RMS(Int)= 0.00112716 Iteration 8 RMS(Cart)= 0.00001138 RMS(Int)= 0.00113847 Iteration 9 RMS(Cart)= 0.00000668 RMS(Int)= 0.00114514 Iteration 10 RMS(Cart)= 0.00000392 RMS(Int)= 0.00114908 Iteration 11 RMS(Cart)= 0.00000230 RMS(Int)= 0.00115139 Iteration 12 RMS(Cart)= 0.00000135 RMS(Int)= 0.00115275 Iteration 13 RMS(Cart)= 0.00000079 RMS(Int)= 0.00115355 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.168030 -0.838067 0.412727 2 6 0 0.002050 0.003168 1.087257 3 6 0 1.433905 -0.003166 1.659618 4 1 0 2.022089 0.838068 1.288191 5 1 0 -0.744729 -0.080408 1.879423 6 1 0 -0.215100 0.919965 0.536704 7 1 0 1.428852 0.080408 2.748277 8 1 0 1.970725 -0.919966 1.410454 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091602 0.000000 3 C 2.194992 1.542026 0.000000 4 H 2.893525 2.194992 1.091602 0.000000 5 H 1.748664 1.091874 2.191055 2.974632 0.000000 6 H 1.763026 1.091229 2.198255 2.361452 1.756174 7 H 2.974630 2.191054 1.091874 1.748666 2.346321 8 H 2.361449 2.198253 1.091229 1.763029 2.880708 6 7 8 6 H 0.000000 7 H 2.880711 0.000000 8 H 2.987745 1.756173 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.3127342 19.6612804 19.6199230 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0514390624 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.68D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000479 0.000618 -0.001199 Rot= 1.000000 -0.000052 0.000000 0.000129 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8542980507 A.U. after 6 cycles NFock= 6 Conv=0.30D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000544377 0.001002115 -0.001398705 2 6 -0.000596951 -0.001656097 0.001453031 3 6 -0.000569199 0.001656113 0.001464240 4 1 0.000569824 -0.001002151 -0.001388470 5 1 -0.000062851 0.000162799 0.000049987 6 1 0.000098253 -0.000131715 -0.000111451 7 1 0.000010903 -0.000162749 0.000079625 8 1 0.000005643 0.000131685 -0.000148258 ------------------------------------------------------------------- Cartesian Forces: Max 0.001656113 RMS 0.000843591 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001466663 RMS 0.000436165 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 226 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01129 0.05231 0.05290 0.05354 0.15971 Eigenvalues --- 0.16000 0.16000 0.16000 0.16091 0.16646 Eigenvalues --- 0.28286 0.34627 0.34636 0.34636 0.34636 Eigenvalues --- 0.34646 0.355541000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.76531421D-06 EMin= 1.12946922D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00380224 RMS(Int)= 0.00001159 Iteration 2 RMS(Cart)= 0.00001102 RMS(Int)= 0.00000235 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000235 Iteration 1 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000074 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06283 0.00001 0.00000 -0.00002 -0.00002 2.06281 R2 2.91401 0.00002 0.00000 0.00018 0.00018 2.91418 R3 2.06334 0.00007 0.00000 -0.00005 -0.00005 2.06329 R4 2.06212 -0.00007 0.00000 0.00002 0.00002 2.06215 R5 2.06283 0.00001 0.00000 -0.00002 -0.00002 2.06281 R6 2.06334 0.00007 0.00000 -0.00005 -0.00005 2.06329 R7 2.06212 -0.00007 0.00000 0.00002 0.00002 2.06215 A1 1.95074 0.00002 0.00000 0.00001 0.00001 1.95075 A2 1.85747 0.00051 0.00000 0.00339 0.00339 1.86085 A3 1.88041 -0.00051 0.00000 -0.00338 -0.00339 1.87702 A4 1.94494 0.00031 0.00000 0.00184 0.00184 1.94678 A5 1.95573 -0.00032 0.00000 -0.00171 -0.00171 1.95402 A6 1.86946 0.00001 0.00000 -0.00006 -0.00006 1.86940 A7 1.95074 0.00002 0.00000 0.00001 0.00001 1.95075 A8 1.94493 0.00031 0.00000 0.00184 0.00184 1.94678 A9 1.95573 -0.00032 0.00000 -0.00171 -0.00171 1.95401 A10 1.85747 0.00051 0.00000 0.00339 0.00339 1.86086 A11 1.88041 -0.00051 0.00000 -0.00338 -0.00339 1.87703 A12 1.86946 0.00001 0.00000 -0.00006 -0.00006 1.86940 D1 1.96349 -0.00147 0.00000 0.00000 0.00000 1.96349 D2 -2.24379 -0.00060 0.00000 0.00555 0.00555 -2.23824 D3 -0.14923 -0.00060 0.00000 0.00558 0.00558 -0.14366 D4 -2.24379 -0.00060 0.00000 0.00555 0.00555 -2.23824 D5 -0.16789 0.00026 0.00000 0.01109 0.01110 -0.15679 D6 1.92667 0.00027 0.00000 0.01112 0.01112 1.93779 D7 -0.14923 -0.00060 0.00000 0.00558 0.00558 -0.14365 D8 1.92668 0.00027 0.00000 0.01112 0.01112 1.93780 D9 -2.26195 0.00027 0.00000 0.01115 0.01115 -2.25080 Item Value Threshold Converged? Maximum Force 0.000128 0.000450 YES RMS Force 0.000066 0.000300 YES Maximum Displacement 0.008529 0.001800 NO RMS Displacement 0.003803 0.001200 NO Predicted change in Energy=-3.877084D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.167827 -0.839238 0.414350 2 6 0 0.001475 0.002396 1.088561 3 6 0 1.433422 -0.002394 1.660959 4 1 0 2.020823 0.839240 1.289226 5 1 0 -0.746824 -0.075895 1.879794 6 1 0 -0.212924 0.917007 0.533290 7 1 0 1.430115 0.075894 2.749991 8 1 0 1.971501 -0.917008 1.406482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091591 0.000000 3 C 2.195071 1.542119 0.000000 4 H 2.893593 2.195071 1.091591 0.000000 5 H 1.750845 1.091847 2.192434 2.974241 0.000000 6 H 1.760846 1.091241 2.197132 2.359473 1.756125 7 H 2.974239 2.192432 1.091847 1.750847 2.349329 8 H 2.359470 2.197129 1.091241 1.760848 2.884578 6 7 8 6 H 0.000000 7 H 2.884581 0.000000 8 H 2.982916 1.756124 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.3157813 19.6527457 19.6241073 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0503092122 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.68D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000555 -0.000714 0.001388 Rot= 1.000000 0.000060 -0.000000 -0.000149 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8543019337 A.U. after 5 cycles NFock= 5 Conv=0.79D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000432132 0.000771823 -0.001072407 2 6 -0.000432951 -0.001177853 0.001071885 3 6 -0.000425260 0.001177847 0.001075062 4 1 0.000426204 -0.000771856 -0.001074666 5 1 0.000000121 0.000000528 0.000000772 6 1 0.000001414 0.000000428 -0.000000252 7 1 -0.000000790 -0.000000468 0.000000565 8 1 -0.000000869 -0.000000449 -0.000000958 ------------------------------------------------------------------- Cartesian Forces: Max 0.001177853 RMS 0.000622912 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001099700 RMS 0.000323426 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 226 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.88D-06 DEPred=-3.88D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.60D-02 DXNew= 5.0454D-01 7.8069D-02 Trust test= 1.00D+00 RLast= 2.60D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01128 0.05250 0.05289 0.05335 0.15969 Eigenvalues --- 0.16000 0.16000 0.16000 0.16090 0.16644 Eigenvalues --- 0.28287 0.34627 0.34636 0.34636 0.34636 Eigenvalues --- 0.34646 0.355531000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.12761593D-02 Quartic linear search produced a step of 0.00203. Iteration 1 RMS(Cart)= 0.00001096 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06281 0.00000 -0.00000 0.00000 0.00000 2.06281 R2 2.91418 -0.00000 0.00000 -0.00001 -0.00001 2.91418 R3 2.06329 0.00000 -0.00000 0.00000 0.00000 2.06329 R4 2.06215 0.00000 0.00000 0.00000 0.00000 2.06215 R5 2.06281 0.00000 -0.00000 0.00000 0.00000 2.06281 R6 2.06329 0.00000 -0.00000 0.00000 0.00000 2.06329 R7 2.06215 0.00000 0.00000 0.00000 0.00000 2.06215 A1 1.95075 -0.00000 0.00000 -0.00001 -0.00001 1.95074 A2 1.86085 0.00037 0.00001 0.00001 0.00001 1.86086 A3 1.87702 -0.00036 -0.00001 0.00001 0.00000 1.87702 A4 1.94678 0.00020 0.00000 -0.00000 0.00000 1.94678 A5 1.95402 -0.00020 -0.00000 -0.00001 -0.00001 1.95401 A6 1.86940 0.00000 -0.00000 0.00001 0.00001 1.86941 A7 1.95075 -0.00000 0.00000 -0.00001 -0.00001 1.95074 A8 1.94678 0.00020 0.00000 -0.00000 0.00000 1.94678 A9 1.95401 -0.00020 -0.00000 -0.00001 -0.00001 1.95400 A10 1.86086 0.00037 0.00001 0.00001 0.00001 1.86087 A11 1.87703 -0.00036 -0.00001 0.00001 0.00000 1.87703 A12 1.86940 0.00000 -0.00000 0.00001 0.00001 1.86941 D1 1.96349 -0.00110 0.00000 0.00000 0.00000 1.96349 D2 -2.23824 -0.00050 0.00001 -0.00000 0.00001 -2.23823 D3 -0.14366 -0.00050 0.00001 0.00000 0.00001 -0.14364 D4 -2.23824 -0.00050 0.00001 -0.00000 0.00001 -2.23823 D5 -0.15679 0.00010 0.00002 -0.00000 0.00002 -0.15677 D6 1.93779 0.00011 0.00002 0.00000 0.00002 1.93782 D7 -0.14365 -0.00050 0.00001 0.00000 0.00001 -0.14364 D8 1.93780 0.00011 0.00002 0.00000 0.00002 1.93782 D9 -2.25080 0.00011 0.00002 0.00000 0.00002 -2.25078 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000025 0.001800 YES RMS Displacement 0.000011 0.001200 YES Predicted change in Energy=-3.209062D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0916 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5421 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0918 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0912 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0916 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0918 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0912 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.7696 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.619 -DE/DX = 0.0004 ! ! A3 A(1,2,6) 107.5455 -DE/DX = -0.0004 ! ! A4 A(3,2,5) 111.5421 -DE/DX = 0.0002 ! ! A5 A(3,2,6) 111.957 -DE/DX = -0.0002 ! ! A6 A(5,2,6) 107.109 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.7696 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.542 -DE/DX = 0.0002 ! ! A9 A(2,3,8) 111.9568 -DE/DX = -0.0002 ! ! A10 A(4,3,7) 106.6193 -DE/DX = 0.0004 ! ! A11 A(4,3,8) 107.5457 -DE/DX = -0.0004 ! ! A12 A(7,3,8) 107.1089 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 112.4998 -DE/DX = -0.0011 ! ! D2 D(1,2,3,7) -128.2417 -DE/DX = -0.0005 ! ! D3 D(1,2,3,8) -8.2309 -DE/DX = -0.0005 ! ! D4 D(5,2,3,4) -128.2419 -DE/DX = -0.0005 ! ! D5 D(5,2,3,7) -8.9834 -DE/DX = 0.0001 ! ! D6 D(5,2,3,8) 111.0274 -DE/DX = 0.0001 ! ! D7 D(6,2,3,4) -8.2308 -DE/DX = -0.0005 ! ! D8 D(6,2,3,7) 111.0277 -DE/DX = 0.0001 ! ! D9 D(6,2,3,8) -128.9615 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00080635 RMS(Int)= 0.00126408 Iteration 2 RMS(Cart)= 0.00000118 RMS(Int)= 0.00126407 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126407 Iteration 1 RMS(Cart)= 0.00047345 RMS(Int)= 0.00074195 Iteration 2 RMS(Cart)= 0.00027801 RMS(Int)= 0.00082701 Iteration 3 RMS(Cart)= 0.00016324 RMS(Int)= 0.00094161 Iteration 4 RMS(Cart)= 0.00009584 RMS(Int)= 0.00102396 Iteration 5 RMS(Cart)= 0.00005627 RMS(Int)= 0.00107624 Iteration 6 RMS(Cart)= 0.00003304 RMS(Int)= 0.00110808 Iteration 7 RMS(Cart)= 0.00001940 RMS(Int)= 0.00112713 Iteration 8 RMS(Cart)= 0.00001139 RMS(Int)= 0.00113843 Iteration 9 RMS(Cart)= 0.00000669 RMS(Int)= 0.00114511 Iteration 10 RMS(Cart)= 0.00000392 RMS(Int)= 0.00114904 Iteration 11 RMS(Cart)= 0.00000230 RMS(Int)= 0.00115135 Iteration 12 RMS(Cart)= 0.00000135 RMS(Int)= 0.00115271 Iteration 13 RMS(Cart)= 0.00000079 RMS(Int)= 0.00115351 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.169423 -0.840671 0.416351 2 6 0 0.001937 0.003059 1.087417 3 6 0 1.433876 -0.003057 1.659812 4 1 0 2.020600 0.840672 1.291776 5 1 0 -0.745170 -0.075344 1.879765 6 1 0 -0.213433 0.917637 0.532466 7 1 0 1.428936 0.075343 2.748830 8 1 0 1.972438 -0.917637 1.406235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091592 0.000000 3 C 2.195076 1.542116 0.000000 4 H 2.896460 2.195076 1.091593 0.000000 5 H 1.748941 1.091848 2.191312 2.972256 0.000000 6 H 1.762687 1.091241 2.198229 2.360800 1.756123 7 H 2.972253 2.191311 1.091848 1.748943 2.346214 8 H 2.360797 2.198227 1.091241 1.762689 2.884283 6 7 8 6 H 0.000000 7 H 2.884285 0.000000 8 H 2.984918 1.756122 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.3165005 19.6582276 19.6188108 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0504110253 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.68D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000481 0.000613 -0.001203 Rot= 1.000000 -0.000051 0.000000 0.000128 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8542755448 A.U. after 6 cycles NFock= 6 Conv=0.30D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000519600 0.000948170 -0.001336490 2 6 -0.000571292 -0.001572133 0.001391657 3 6 -0.000545483 0.001572147 0.001402092 4 1 0.000544887 -0.000948204 -0.001326313 5 1 -0.000062330 0.000163141 0.000049235 6 1 0.000097887 -0.000132471 -0.000111131 7 1 0.000011041 -0.000163093 0.000078724 8 1 0.000005689 0.000132443 -0.000147774 ------------------------------------------------------------------- Cartesian Forces: Max 0.001572147 RMS 0.000804280 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001398838 RMS 0.000416433 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 227 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01128 0.05233 0.05289 0.05351 0.15970 Eigenvalues --- 0.16000 0.16000 0.16000 0.16090 0.16644 Eigenvalues --- 0.28287 0.34627 0.34636 0.34636 0.34636 Eigenvalues --- 0.34646 0.355531000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.78309777D-06 EMin= 1.12758942D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00381096 RMS(Int)= 0.00001164 Iteration 2 RMS(Cart)= 0.00001106 RMS(Int)= 0.00000236 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000236 Iteration 1 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000073 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06281 0.00001 0.00000 -0.00002 -0.00002 2.06279 R2 2.91418 0.00002 0.00000 0.00017 0.00017 2.91434 R3 2.06329 0.00007 0.00000 -0.00005 -0.00005 2.06324 R4 2.06215 -0.00007 0.00000 0.00002 0.00002 2.06217 R5 2.06281 0.00001 0.00000 -0.00002 -0.00002 2.06279 R6 2.06329 0.00007 0.00000 -0.00005 -0.00005 2.06324 R7 2.06215 -0.00007 0.00000 0.00002 0.00002 2.06217 A1 1.95076 0.00002 0.00000 0.00001 0.00000 1.95076 A2 1.85793 0.00048 0.00000 0.00340 0.00339 1.86133 A3 1.87988 -0.00049 0.00000 -0.00339 -0.00339 1.87649 A4 1.94521 0.00030 0.00000 0.00184 0.00184 1.94705 A5 1.95557 -0.00031 0.00000 -0.00172 -0.00172 1.95385 A6 1.86940 0.00001 0.00000 -0.00006 -0.00006 1.86935 A7 1.95076 0.00002 0.00000 0.00001 0.00000 1.95076 A8 1.94521 0.00030 0.00000 0.00184 0.00184 1.94705 A9 1.95556 -0.00031 0.00000 -0.00172 -0.00172 1.95385 A10 1.85794 0.00048 0.00000 0.00340 0.00339 1.86133 A11 1.87988 -0.00049 0.00000 -0.00339 -0.00339 1.87649 A12 1.86940 0.00001 0.00000 -0.00006 -0.00006 1.86934 D1 1.97222 -0.00140 0.00000 0.00000 0.00000 1.97222 D2 -2.23427 -0.00057 0.00000 0.00556 0.00556 -2.22871 D3 -0.13972 -0.00057 0.00000 0.00559 0.00559 -0.13413 D4 -2.23428 -0.00057 0.00000 0.00556 0.00556 -2.22872 D5 -0.15758 0.00026 0.00000 0.01112 0.01112 -0.14646 D6 1.93698 0.00026 0.00000 0.01115 0.01115 1.94812 D7 -0.13971 -0.00057 0.00000 0.00559 0.00559 -0.13413 D8 1.93698 0.00026 0.00000 0.01115 0.01115 1.94813 D9 -2.25165 0.00027 0.00000 0.01117 0.01117 -2.24048 Item Value Threshold Converged? Maximum Force 0.000129 0.000450 YES RMS Force 0.000066 0.000300 YES Maximum Displacement 0.008559 0.001800 NO RMS Displacement 0.003812 0.001200 NO Predicted change in Energy=-3.886329D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.169220 -0.841837 0.417981 2 6 0 0.001362 0.002290 1.088729 3 6 0 1.433388 -0.002288 1.661158 4 1 0 2.019329 0.841838 1.292817 5 1 0 -0.747262 -0.070815 1.880115 6 1 0 -0.211244 0.914654 0.529064 7 1 0 1.430209 0.070814 2.750525 8 1 0 1.973197 -0.914655 1.402262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091582 0.000000 3 C 2.195150 1.542204 0.000000 4 H 2.896523 2.195150 1.091582 0.000000 5 H 1.751127 1.091822 2.192686 2.971848 0.000000 6 H 1.760502 1.091254 2.197097 2.358829 1.756076 7 H 2.971845 2.192684 1.091822 1.751129 2.349266 8 H 2.358826 2.197095 1.091254 1.760505 2.888132 6 7 8 6 H 0.000000 7 H 2.888135 0.000000 8 H 2.980039 1.756075 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.3193635 19.6498305 19.6231030 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0493444571 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.68D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000558 -0.000711 0.001396 Rot= 1.000000 0.000059 -0.000000 -0.000149 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8542794368 A.U. after 5 cycles NFock= 5 Conv=0.77D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000406183 0.000718864 -0.001008400 2 6 -0.000406782 -0.001097178 0.001007934 3 6 -0.000400136 0.001097172 0.001010694 4 1 0.000400880 -0.000718894 -0.001010404 5 1 0.000000095 0.000000536 0.000000752 6 1 0.000001378 0.000000436 -0.000000228 7 1 -0.000000760 -0.000000479 0.000000569 8 1 -0.000000858 -0.000000457 -0.000000917 ------------------------------------------------------------------- Cartesian Forces: Max 0.001097178 RMS 0.000583369 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001031020 RMS 0.000303224 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 227 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.89D-06 DEPred=-3.89D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.61D-02 DXNew= 5.0454D-01 7.8232D-02 Trust test= 1.00D+00 RLast= 2.61D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01126 0.05252 0.05289 0.05332 0.15969 Eigenvalues --- 0.16000 0.16000 0.16000 0.16089 0.16642 Eigenvalues --- 0.28288 0.34627 0.34636 0.34636 0.34636 Eigenvalues --- 0.34646 0.355521000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.12581392D-02 Quartic linear search produced a step of 0.00200. Iteration 1 RMS(Cart)= 0.00001068 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06279 0.00000 -0.00000 0.00000 0.00000 2.06279 R2 2.91434 -0.00000 0.00000 -0.00001 -0.00001 2.91434 R3 2.06324 0.00000 -0.00000 0.00000 0.00000 2.06324 R4 2.06217 0.00000 0.00000 0.00000 0.00000 2.06217 R5 2.06279 0.00000 -0.00000 0.00000 0.00000 2.06279 R6 2.06324 0.00000 -0.00000 0.00000 0.00000 2.06324 R7 2.06217 0.00000 0.00000 0.00000 0.00000 2.06217 A1 1.95076 -0.00000 0.00000 -0.00001 -0.00001 1.95075 A2 1.86133 0.00035 0.00001 0.00001 0.00001 1.86134 A3 1.87649 -0.00034 -0.00001 0.00001 0.00000 1.87649 A4 1.94705 0.00018 0.00000 -0.00000 0.00000 1.94705 A5 1.95385 -0.00019 -0.00000 -0.00001 -0.00001 1.95384 A6 1.86935 0.00000 -0.00000 0.00001 0.00001 1.86935 A7 1.95076 -0.00000 0.00000 -0.00001 -0.00001 1.95075 A8 1.94705 0.00018 0.00000 -0.00000 0.00000 1.94705 A9 1.95385 -0.00019 -0.00000 -0.00001 -0.00001 1.95384 A10 1.86133 0.00035 0.00001 0.00000 0.00001 1.86134 A11 1.87649 -0.00034 -0.00001 0.00001 0.00000 1.87649 A12 1.86934 0.00000 -0.00000 0.00001 0.00001 1.86935 D1 1.97222 -0.00103 0.00000 0.00000 0.00000 1.97222 D2 -2.22871 -0.00047 0.00001 -0.00000 0.00001 -2.22870 D3 -0.13413 -0.00046 0.00001 0.00000 0.00001 -0.13412 D4 -2.22872 -0.00047 0.00001 -0.00000 0.00001 -2.22870 D5 -0.14646 0.00010 0.00002 -0.00000 0.00002 -0.14644 D6 1.94812 0.00010 0.00002 0.00000 0.00002 1.94814 D7 -0.13413 -0.00046 0.00001 0.00000 0.00001 -0.13411 D8 1.94813 0.00010 0.00002 0.00000 0.00002 1.94815 D9 -2.24048 0.00010 0.00002 0.00000 0.00002 -2.24045 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000025 0.001800 YES RMS Displacement 0.000011 0.001200 YES Predicted change in Energy=-3.005587D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0916 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5422 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0918 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0913 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0916 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0918 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0913 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.7704 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.6463 -DE/DX = 0.0003 ! ! A3 A(1,2,6) 107.5147 -DE/DX = -0.0003 ! ! A4 A(3,2,5) 111.5579 -DE/DX = 0.0002 ! ! A5 A(3,2,6) 111.9473 -DE/DX = -0.0002 ! ! A6 A(5,2,6) 107.1056 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.7704 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.5578 -DE/DX = 0.0002 ! ! A9 A(2,3,8) 111.9471 -DE/DX = -0.0002 ! ! A10 A(4,3,7) 106.6465 -DE/DX = 0.0003 ! ! A11 A(4,3,8) 107.5149 -DE/DX = -0.0003 ! ! A12 A(7,3,8) 107.1055 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 112.9998 -DE/DX = -0.001 ! ! D2 D(1,2,3,7) -127.6958 -DE/DX = -0.0005 ! ! D3 D(1,2,3,8) -7.685 -DE/DX = -0.0005 ! ! D4 D(5,2,3,4) -127.696 -DE/DX = -0.0005 ! ! D5 D(5,2,3,7) -8.3916 -DE/DX = 0.0001 ! ! D6 D(5,2,3,8) 111.6192 -DE/DX = 0.0001 ! ! D7 D(6,2,3,4) -7.6849 -DE/DX = -0.0005 ! ! D8 D(6,2,3,7) 111.6195 -DE/DX = 0.0001 ! ! D9 D(6,2,3,8) -128.3698 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00080706 RMS(Int)= 0.00126407 Iteration 2 RMS(Cart)= 0.00000118 RMS(Int)= 0.00126407 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126407 Iteration 1 RMS(Cart)= 0.00047385 RMS(Int)= 0.00074194 Iteration 2 RMS(Cart)= 0.00027825 RMS(Int)= 0.00082699 Iteration 3 RMS(Cart)= 0.00016337 RMS(Int)= 0.00094159 Iteration 4 RMS(Cart)= 0.00009592 RMS(Int)= 0.00102394 Iteration 5 RMS(Cart)= 0.00005631 RMS(Int)= 0.00107621 Iteration 6 RMS(Cart)= 0.00003306 RMS(Int)= 0.00110805 Iteration 7 RMS(Cart)= 0.00001941 RMS(Int)= 0.00112710 Iteration 8 RMS(Cart)= 0.00001140 RMS(Int)= 0.00113840 Iteration 9 RMS(Cart)= 0.00000669 RMS(Int)= 0.00114508 Iteration 10 RMS(Cart)= 0.00000393 RMS(Int)= 0.00114901 Iteration 11 RMS(Cart)= 0.00000231 RMS(Int)= 0.00115132 Iteration 12 RMS(Cart)= 0.00000135 RMS(Int)= 0.00115268 Iteration 13 RMS(Cart)= 0.00000079 RMS(Int)= 0.00115348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.170815 -0.843261 0.419990 2 6 0 0.001825 0.002949 1.087582 3 6 0 1.433843 -0.002947 1.660008 4 1 0 2.019101 0.843262 1.295372 5 1 0 -0.745603 -0.070268 1.880088 6 1 0 -0.211759 0.915280 0.528235 7 1 0 1.429027 0.070267 2.749362 8 1 0 1.974142 -0.915281 1.402016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091583 0.000000 3 C 2.195154 1.542200 0.000000 4 H 2.899377 2.195155 1.091584 0.000000 5 H 1.749224 1.091822 2.191564 2.969851 0.000000 6 H 1.762345 1.091254 2.198194 2.360174 1.756075 7 H 2.969849 2.191563 1.091822 1.749227 2.346146 8 H 2.360171 2.198192 1.091254 1.762347 2.887839 6 7 8 6 H 0.000000 7 H 2.887841 0.000000 8 H 2.982048 1.756074 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.3200375 19.6552913 19.6178274 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0494430184 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.68D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000482 0.000609 -0.001206 Rot= 1.000000 -0.000051 0.000000 0.000127 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8542545008 A.U. after 6 cycles NFock= 6 Conv=0.30D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000494293 0.000894152 -0.001272902 2 6 -0.000545095 -0.001488044 0.001328900 3 6 -0.000521203 0.001488056 0.001338570 4 1 0.000519387 -0.000894183 -0.001262797 5 1 -0.000061805 0.000163472 0.000048485 6 1 0.000097515 -0.000133227 -0.000110800 7 1 0.000011177 -0.000163426 0.000077820 8 1 0.000005731 0.000133200 -0.000147278 ------------------------------------------------------------------- Cartesian Forces: Max 0.001488056 RMS 0.000764526 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001330034 RMS 0.000396440 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 228 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01126 0.05235 0.05289 0.05348 0.15970 Eigenvalues --- 0.16000 0.16000 0.16000 0.16089 0.16642 Eigenvalues --- 0.28288 0.34627 0.34636 0.34636 0.34636 Eigenvalues --- 0.34646 0.355521000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.79973022D-06 EMin= 1.12579378D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00381927 RMS(Int)= 0.00001169 Iteration 2 RMS(Cart)= 0.00001111 RMS(Int)= 0.00000236 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000236 Iteration 1 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000073 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06279 0.00001 0.00000 -0.00002 -0.00002 2.06278 R2 2.91434 0.00001 0.00000 0.00016 0.00016 2.91449 R3 2.06324 0.00007 0.00000 -0.00005 -0.00005 2.06320 R4 2.06217 -0.00007 0.00000 0.00002 0.00002 2.06220 R5 2.06279 0.00001 0.00000 -0.00002 -0.00002 2.06278 R6 2.06324 0.00007 0.00000 -0.00005 -0.00005 2.06320 R7 2.06217 -0.00007 0.00000 0.00003 0.00003 2.06220 A1 1.95077 0.00002 0.00000 0.00001 0.00000 1.95077 A2 1.85841 0.00046 0.00000 0.00341 0.00340 1.86181 A3 1.87934 -0.00046 0.00000 -0.00339 -0.00340 1.87595 A4 1.94549 0.00029 0.00000 0.00184 0.00184 1.94733 A5 1.95540 -0.00030 0.00000 -0.00172 -0.00173 1.95367 A6 1.86934 0.00001 0.00000 -0.00005 -0.00005 1.86929 A7 1.95077 0.00002 0.00000 0.00001 0.00000 1.95077 A8 1.94549 0.00028 0.00000 0.00184 0.00184 1.94733 A9 1.95540 -0.00030 0.00000 -0.00172 -0.00172 1.95367 A10 1.85842 0.00046 0.00000 0.00341 0.00340 1.86182 A11 1.87935 -0.00046 0.00000 -0.00339 -0.00340 1.87595 A12 1.86934 0.00001 0.00000 -0.00005 -0.00005 1.86929 D1 1.98094 -0.00133 0.00000 0.00000 0.00000 1.98095 D2 -2.22475 -0.00054 0.00000 0.00557 0.00557 -2.21917 D3 -0.13019 -0.00053 0.00000 0.00560 0.00560 -0.12459 D4 -2.22475 -0.00054 0.00000 0.00557 0.00557 -2.21918 D5 -0.14725 0.00025 0.00000 0.01114 0.01115 -0.13611 D6 1.94730 0.00026 0.00000 0.01117 0.01117 1.95847 D7 -0.13019 -0.00053 0.00000 0.00560 0.00560 -0.12459 D8 1.94731 0.00026 0.00000 0.01117 0.01117 1.95848 D9 -2.24132 0.00026 0.00000 0.01119 0.01119 -2.23013 Item Value Threshold Converged? Maximum Force 0.000129 0.000450 YES RMS Force 0.000066 0.000300 YES Maximum Displacement 0.008587 0.001800 NO RMS Displacement 0.003820 0.001200 NO Predicted change in Energy=-3.895003D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.170613 -0.844422 0.421628 2 6 0 0.001250 0.002184 1.088902 3 6 0 1.433350 -0.002182 1.661360 4 1 0 2.017825 0.844423 1.296419 5 1 0 -0.747690 -0.065724 1.880417 6 1 0 -0.209557 0.912275 0.524845 7 1 0 1.430311 0.065723 2.751038 8 1 0 1.974884 -0.912275 1.398042 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091574 0.000000 3 C 2.195223 1.542283 0.000000 4 H 2.899434 2.195223 1.091574 0.000000 5 H 1.751415 1.091796 2.192933 2.969426 0.000000 6 H 1.760157 1.091268 2.197052 2.358211 1.756030 7 H 2.969424 2.192932 1.091796 1.751418 2.349244 8 H 2.358208 2.197051 1.091268 1.760159 2.891667 6 7 8 6 H 0.000000 7 H 2.891670 0.000000 8 H 2.977119 1.756029 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.3227130 19.6470356 19.6222285 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0484409637 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.68D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000561 -0.000708 0.001403 Rot= 1.000000 0.000059 -0.000000 -0.000148 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8542584012 A.U. after 5 cycles NFock= 5 Conv=0.75D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000379721 0.000665883 -0.000943073 2 6 -0.000380106 -0.001016473 0.000942662 3 6 -0.000374468 0.001016468 0.000945020 4 1 0.000375017 -0.000665911 -0.000944834 5 1 0.000000070 0.000000543 0.000000731 6 1 0.000001340 0.000000442 -0.000000204 7 1 -0.000000728 -0.000000489 0.000000573 8 1 -0.000000846 -0.000000463 -0.000000875 ------------------------------------------------------------------- Cartesian Forces: Max 0.001016473 RMS 0.000543391 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000961416 RMS 0.000282751 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 228 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.90D-06 DEPred=-3.90D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.61D-02 DXNew= 5.0454D-01 7.8386D-02 Trust test= 1.00D+00 RLast= 2.61D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01124 0.05255 0.05289 0.05329 0.15969 Eigenvalues --- 0.16000 0.16000 0.16000 0.16089 0.16640 Eigenvalues --- 0.28288 0.34627 0.34636 0.34636 0.34636 Eigenvalues --- 0.34646 0.355511000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.12409805D-02 Quartic linear search produced a step of 0.00198. Iteration 1 RMS(Cart)= 0.00001039 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06278 0.00000 -0.00000 0.00000 0.00000 2.06278 R2 2.91449 -0.00000 0.00000 -0.00001 -0.00001 2.91449 R3 2.06320 0.00000 -0.00000 0.00000 0.00000 2.06320 R4 2.06220 0.00000 0.00000 0.00000 0.00000 2.06220 R5 2.06278 0.00000 -0.00000 0.00000 0.00000 2.06278 R6 2.06320 0.00000 -0.00000 0.00000 0.00000 2.06320 R7 2.06220 0.00000 0.00000 0.00000 0.00000 2.06220 A1 1.95077 -0.00000 0.00000 -0.00001 -0.00001 1.95077 A2 1.86181 0.00032 0.00001 0.00000 0.00001 1.86182 A3 1.87595 -0.00031 -0.00001 0.00001 0.00000 1.87595 A4 1.94733 0.00017 0.00000 -0.00000 0.00000 1.94733 A5 1.95367 -0.00017 -0.00000 -0.00001 -0.00001 1.95366 A6 1.86929 0.00000 -0.00000 0.00001 0.00001 1.86929 A7 1.95077 -0.00000 0.00000 -0.00001 -0.00001 1.95077 A8 1.94733 0.00017 0.00000 -0.00000 0.00000 1.94733 A9 1.95367 -0.00017 -0.00000 -0.00001 -0.00001 1.95366 A10 1.86182 0.00032 0.00001 0.00000 0.00001 1.86183 A11 1.87595 -0.00031 -0.00001 0.00001 0.00000 1.87595 A12 1.86929 0.00000 -0.00000 0.00001 0.00001 1.86929 D1 1.98095 -0.00096 0.00000 0.00000 0.00000 1.98095 D2 -2.21917 -0.00044 0.00001 -0.00000 0.00001 -2.21916 D3 -0.12459 -0.00043 0.00001 0.00000 0.00001 -0.12458 D4 -2.21918 -0.00044 0.00001 -0.00000 0.00001 -2.21916 D5 -0.13611 0.00009 0.00002 -0.00000 0.00002 -0.13609 D6 1.95847 0.00009 0.00002 0.00000 0.00002 1.95849 D7 -0.12459 -0.00043 0.00001 0.00000 0.00001 -0.12458 D8 1.95848 0.00009 0.00002 -0.00000 0.00002 1.95850 D9 -2.23013 0.00010 0.00002 0.00000 0.00002 -2.23011 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000024 0.001800 YES RMS Displacement 0.000010 0.001200 YES Predicted change in Energy=-2.799501D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0916 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5423 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0918 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0913 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0916 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0918 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0913 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.7711 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.674 -DE/DX = 0.0003 ! ! A3 A(1,2,6) 107.4837 -DE/DX = -0.0003 ! ! A4 A(3,2,5) 111.5737 -DE/DX = 0.0002 ! ! A5 A(3,2,6) 111.9372 -DE/DX = -0.0002 ! ! A6 A(5,2,6) 107.1024 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.7712 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.5736 -DE/DX = 0.0002 ! ! A9 A(2,3,8) 111.9371 -DE/DX = -0.0002 ! ! A10 A(4,3,7) 106.6742 -DE/DX = 0.0003 ! ! A11 A(4,3,8) 107.4839 -DE/DX = -0.0003 ! ! A12 A(7,3,8) 107.1023 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 113.4998 -DE/DX = -0.001 ! ! D2 D(1,2,3,7) -127.1492 -DE/DX = -0.0004 ! ! D3 D(1,2,3,8) -7.1386 -DE/DX = -0.0004 ! ! D4 D(5,2,3,4) -127.1494 -DE/DX = -0.0004 ! ! D5 D(5,2,3,7) -7.7984 -DE/DX = 0.0001 ! ! D6 D(5,2,3,8) 112.2122 -DE/DX = 0.0001 ! ! D7 D(6,2,3,4) -7.1385 -DE/DX = -0.0004 ! ! D8 D(6,2,3,7) 112.2125 -DE/DX = 0.0001 ! ! D9 D(6,2,3,8) -127.7769 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00080776 RMS(Int)= 0.00126406 Iteration 2 RMS(Cart)= 0.00000118 RMS(Int)= 0.00126406 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126406 Iteration 1 RMS(Cart)= 0.00047426 RMS(Int)= 0.00074193 Iteration 2 RMS(Cart)= 0.00027848 RMS(Int)= 0.00082698 Iteration 3 RMS(Cart)= 0.00016351 RMS(Int)= 0.00094158 Iteration 4 RMS(Cart)= 0.00009600 RMS(Int)= 0.00102391 Iteration 5 RMS(Cart)= 0.00005636 RMS(Int)= 0.00107619 Iteration 6 RMS(Cart)= 0.00003309 RMS(Int)= 0.00110802 Iteration 7 RMS(Cart)= 0.00001943 RMS(Int)= 0.00112707 Iteration 8 RMS(Cart)= 0.00001140 RMS(Int)= 0.00113838 Iteration 9 RMS(Cart)= 0.00000670 RMS(Int)= 0.00114505 Iteration 10 RMS(Cart)= 0.00000393 RMS(Int)= 0.00114898 Iteration 11 RMS(Cart)= 0.00000231 RMS(Int)= 0.00115129 Iteration 12 RMS(Cart)= 0.00000135 RMS(Int)= 0.00115265 Iteration 13 RMS(Cart)= 0.00000080 RMS(Int)= 0.00115345 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.172208 -0.845837 0.423643 2 6 0 0.001715 0.002838 1.087751 3 6 0 1.433807 -0.002836 1.660206 4 1 0 2.017591 0.845838 1.298979 5 1 0 -0.746026 -0.065181 1.880390 6 1 0 -0.210079 0.912897 0.524012 7 1 0 1.429125 0.065180 2.749872 8 1 0 1.975836 -0.912897 1.397798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091575 0.000000 3 C 2.195227 1.542279 0.000000 4 H 2.902274 2.195228 1.091575 0.000000 5 H 1.749515 1.091797 2.191812 2.967419 0.000000 6 H 1.762002 1.091268 2.198150 2.359573 1.756029 7 H 2.967416 2.191811 1.091797 1.749518 2.346120 8 H 2.359570 2.198148 1.091268 1.762004 2.891376 6 7 8 6 H 0.000000 7 H 2.891378 0.000000 8 H 2.979136 1.756028 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.3233413 19.6524748 19.6169739 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0485361682 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.68D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000484 0.000605 -0.001210 Rot= 1.000000 -0.000050 -0.000000 0.000126 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8542349375 A.U. after 6 cycles NFock= 6 Conv=0.30D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000468478 0.000840116 -0.001207993 2 6 -0.000518381 -0.001403916 0.001264811 3 6 -0.000496378 0.001403927 0.001273727 4 1 0.000493344 -0.000840145 -0.001197972 5 1 -0.000061276 0.000163791 0.000047736 6 1 0.000097137 -0.000133982 -0.000110455 7 1 0.000011309 -0.000163748 0.000076915 8 1 0.000005768 0.000133957 -0.000146770 ------------------------------------------------------------------- Cartesian Forces: Max 0.001403927 RMS 0.000724366 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001260307 RMS 0.000376206 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 229 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01124 0.05238 0.05289 0.05345 0.15970 Eigenvalues --- 0.16000 0.16000 0.16000 0.16089 0.16640 Eigenvalues --- 0.28288 0.34627 0.34636 0.34636 0.34636 Eigenvalues --- 0.34646 0.355511000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.81518046D-06 EMin= 1.12408424D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00382716 RMS(Int)= 0.00001174 Iteration 2 RMS(Cart)= 0.00001115 RMS(Int)= 0.00000237 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000237 Iteration 1 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000073 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06278 0.00001 0.00000 -0.00002 -0.00002 2.06276 R2 2.91449 0.00001 0.00000 0.00015 0.00015 2.91463 R3 2.06320 0.00007 0.00000 -0.00005 -0.00005 2.06315 R4 2.06220 -0.00007 0.00000 0.00003 0.00003 2.06222 R5 2.06278 0.00001 0.00000 -0.00002 -0.00002 2.06276 R6 2.06320 0.00007 0.00000 -0.00005 -0.00005 2.06315 R7 2.06220 -0.00007 0.00000 0.00003 0.00003 2.06222 A1 1.95078 0.00002 0.00000 0.00001 0.00000 1.95079 A2 1.85890 0.00044 0.00000 0.00341 0.00341 1.86231 A3 1.87880 -0.00044 0.00000 -0.00340 -0.00340 1.87540 A4 1.94576 0.00027 0.00000 0.00184 0.00184 1.94760 A5 1.95522 -0.00029 0.00000 -0.00173 -0.00173 1.95349 A6 1.86929 0.00001 0.00000 -0.00005 -0.00005 1.86923 A7 1.95078 0.00002 0.00000 0.00001 0.00000 1.95079 A8 1.94576 0.00027 0.00000 0.00184 0.00184 1.94760 A9 1.95522 -0.00029 0.00000 -0.00173 -0.00173 1.95349 A10 1.85890 0.00044 0.00000 0.00341 0.00341 1.86231 A11 1.87881 -0.00044 0.00000 -0.00340 -0.00340 1.87540 A12 1.86928 0.00001 0.00000 -0.00005 -0.00005 1.86923 D1 1.98967 -0.00126 0.00000 0.00000 0.00000 1.98967 D2 -2.21521 -0.00051 0.00000 0.00558 0.00559 -2.20962 D3 -0.12065 -0.00050 0.00000 0.00561 0.00561 -0.11504 D4 -2.21521 -0.00051 0.00000 0.00558 0.00559 -2.20963 D5 -0.13690 0.00024 0.00000 0.01117 0.01117 -0.12573 D6 1.95765 0.00025 0.00000 0.01119 0.01119 1.96884 D7 -0.12065 -0.00050 0.00000 0.00561 0.00561 -0.11504 D8 1.95766 0.00025 0.00000 0.01119 0.01119 1.96885 D9 -2.23097 0.00025 0.00000 0.01121 0.01121 -2.21976 Item Value Threshold Converged? Maximum Force 0.000129 0.000450 YES RMS Force 0.000066 0.000300 YES Maximum Displacement 0.008614 0.001800 NO RMS Displacement 0.003828 0.001200 NO Predicted change in Energy=-3.903089D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.172006 -0.846993 0.425289 2 6 0 0.001140 0.002077 1.089079 3 6 0 1.433308 -0.002075 1.661565 4 1 0 2.016311 0.846994 1.300031 5 1 0 -0.748108 -0.060622 1.880698 6 1 0 -0.207864 0.909868 0.520634 7 1 0 1.430420 0.060621 2.751530 8 1 0 1.976560 -0.909868 1.393824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091566 0.000000 3 C 2.195290 1.542357 0.000000 4 H 2.902326 2.195291 1.091566 0.000000 5 H 1.751710 1.091771 2.193176 2.966977 0.000000 6 H 1.759811 1.091282 2.196999 2.357618 1.755986 7 H 2.966974 2.193175 1.091771 1.751713 2.349262 8 H 2.357615 2.196998 1.091282 1.759813 2.895182 6 7 8 6 H 0.000000 7 H 2.895184 0.000000 8 H 2.974156 1.755985 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.3258264 19.6443642 19.6214848 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0475998002 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.68D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000564 -0.000704 0.001410 Rot= 1.000000 0.000059 -0.000000 -0.000147 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8542388458 A.U. after 5 cycles NFock= 5 Conv=0.73D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000352767 0.000612934 -0.000876479 2 6 -0.000352945 -0.000935823 0.000876122 3 6 -0.000348277 0.000935819 0.000878092 4 1 0.000348638 -0.000612961 -0.000878008 5 1 0.000000044 0.000000549 0.000000710 6 1 0.000001301 0.000000448 -0.000000179 7 1 -0.000000695 -0.000000498 0.000000575 8 1 -0.000000833 -0.000000468 -0.000000832 ------------------------------------------------------------------- Cartesian Forces: Max 0.000935823 RMS 0.000503014 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000890946 RMS 0.000262024 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 229 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.91D-06 DEPred=-3.90D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.62D-02 DXNew= 5.0454D-01 7.8532D-02 Trust test= 1.00D+00 RLast= 2.62D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01122 0.05257 0.05288 0.05326 0.15968 Eigenvalues --- 0.16000 0.16000 0.16000 0.16088 0.16638 Eigenvalues --- 0.28289 0.34628 0.34636 0.34636 0.34636 Eigenvalues --- 0.34646 0.355501000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.12247015D-02 Quartic linear search produced a step of 0.00195. Iteration 1 RMS(Cart)= 0.00001011 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06276 0.00000 -0.00000 0.00000 0.00000 2.06276 R2 2.91463 -0.00000 0.00000 -0.00001 -0.00001 2.91462 R3 2.06315 0.00000 -0.00000 0.00000 0.00000 2.06315 R4 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R5 2.06276 0.00000 -0.00000 0.00000 0.00000 2.06276 R6 2.06315 0.00000 -0.00000 0.00000 0.00000 2.06315 R7 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 A1 1.95079 -0.00000 0.00000 -0.00001 -0.00001 1.95078 A2 1.86231 0.00030 0.00001 0.00000 0.00001 1.86232 A3 1.87540 -0.00029 -0.00001 0.00001 0.00000 1.87540 A4 1.94760 0.00016 0.00000 -0.00000 0.00000 1.94760 A5 1.95349 -0.00016 -0.00000 -0.00001 -0.00001 1.95348 A6 1.86923 0.00000 -0.00000 0.00001 0.00000 1.86924 A7 1.95079 -0.00000 0.00000 -0.00001 -0.00001 1.95078 A8 1.94760 0.00016 0.00000 -0.00000 0.00000 1.94760 A9 1.95349 -0.00016 -0.00000 -0.00001 -0.00001 1.95348 A10 1.86231 0.00030 0.00001 0.00000 0.00001 1.86232 A11 1.87540 -0.00029 -0.00001 0.00001 0.00000 1.87540 A12 1.86923 0.00000 -0.00000 0.00001 0.00001 1.86924 D1 1.98967 -0.00089 0.00000 0.00000 0.00000 1.98967 D2 -2.20962 -0.00040 0.00001 0.00000 0.00001 -2.20961 D3 -0.11504 -0.00040 0.00001 -0.00000 0.00001 -0.11503 D4 -2.20963 -0.00040 0.00001 0.00000 0.00001 -2.20961 D5 -0.12573 0.00008 0.00002 0.00000 0.00002 -0.12571 D6 1.96884 0.00009 0.00002 -0.00000 0.00002 1.96886 D7 -0.11504 -0.00040 0.00001 -0.00000 0.00001 -0.11503 D8 1.96885 0.00009 0.00002 -0.00000 0.00002 1.96887 D9 -2.21976 0.00009 0.00002 -0.00000 0.00002 -2.21974 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000024 0.001800 YES RMS Displacement 0.000010 0.001200 YES Predicted change in Energy=-2.590961D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0916 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5424 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0918 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0913 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0916 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0918 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0913 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.7718 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.7023 -DE/DX = 0.0003 ! ! A3 A(1,2,6) 107.4526 -DE/DX = -0.0003 ! ! A4 A(3,2,5) 111.5895 -DE/DX = 0.0002 ! ! A5 A(3,2,6) 111.9268 -DE/DX = -0.0002 ! ! A6 A(5,2,6) 107.0993 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.7718 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.5894 -DE/DX = 0.0002 ! ! A9 A(2,3,8) 111.9266 -DE/DX = -0.0002 ! ! A10 A(4,3,7) 106.7025 -DE/DX = 0.0003 ! ! A11 A(4,3,8) 107.4527 -DE/DX = -0.0003 ! ! A12 A(7,3,8) 107.0992 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 113.9998 -DE/DX = -0.0009 ! ! D2 D(1,2,3,7) -126.602 -DE/DX = -0.0004 ! ! D3 D(1,2,3,8) -6.5916 -DE/DX = -0.0004 ! ! D4 D(5,2,3,4) -126.6022 -DE/DX = -0.0004 ! ! D5 D(5,2,3,7) -7.204 -DE/DX = 0.0001 ! ! D6 D(5,2,3,8) 112.8064 -DE/DX = 0.0001 ! ! D7 D(6,2,3,4) -6.5915 -DE/DX = -0.0004 ! ! D8 D(6,2,3,7) 112.8067 -DE/DX = 0.0001 ! ! D9 D(6,2,3,8) -127.1829 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00080846 RMS(Int)= 0.00126405 Iteration 2 RMS(Cart)= 0.00000118 RMS(Int)= 0.00126405 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126405 Iteration 1 RMS(Cart)= 0.00047466 RMS(Int)= 0.00074191 Iteration 2 RMS(Cart)= 0.00027871 RMS(Int)= 0.00082696 Iteration 3 RMS(Cart)= 0.00016364 RMS(Int)= 0.00094156 Iteration 4 RMS(Cart)= 0.00009608 RMS(Int)= 0.00102389 Iteration 5 RMS(Cart)= 0.00005641 RMS(Int)= 0.00107616 Iteration 6 RMS(Cart)= 0.00003311 RMS(Int)= 0.00110800 Iteration 7 RMS(Cart)= 0.00001944 RMS(Int)= 0.00112705 Iteration 8 RMS(Cart)= 0.00001141 RMS(Int)= 0.00113835 Iteration 9 RMS(Cart)= 0.00000670 RMS(Int)= 0.00114502 Iteration 10 RMS(Cart)= 0.00000393 RMS(Int)= 0.00114895 Iteration 11 RMS(Cart)= 0.00000231 RMS(Int)= 0.00115126 Iteration 12 RMS(Cart)= 0.00000136 RMS(Int)= 0.00115262 Iteration 13 RMS(Cart)= 0.00000080 RMS(Int)= 0.00115342 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.173601 -0.848398 0.427312 2 6 0 0.001605 0.002726 1.087925 3 6 0 1.433766 -0.002724 1.660408 4 1 0 2.016071 0.848399 1.302596 5 1 0 -0.746440 -0.060083 1.880672 6 1 0 -0.208392 0.910486 0.519796 7 1 0 1.429230 0.060082 2.750362 8 1 0 1.977520 -0.910487 1.393581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091567 0.000000 3 C 2.195295 1.542353 0.000000 4 H 2.905152 2.195295 1.091567 0.000000 5 H 1.749812 1.091771 2.192055 2.964959 0.000000 6 H 1.761658 1.091282 2.198097 2.358997 1.755985 7 H 2.964956 2.192054 1.091771 1.749814 2.346133 8 H 2.358994 2.198096 1.091282 1.761659 2.894893 6 7 8 6 H 0.000000 7 H 2.894895 0.000000 8 H 2.976181 1.755984 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.3264086 19.6497813 19.6162513 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0476915441 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.68D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000485 0.000601 -0.001213 Rot= 1.000000 -0.000050 -0.000000 0.000125 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8542168726 A.U. after 6 cycles NFock= 6 Conv=0.30D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000442174 0.000786116 -0.001141815 2 6 -0.000491173 -0.001319833 0.001199442 3 6 -0.000471029 0.001319843 0.001207615 4 1 0.000466779 -0.000786145 -0.001131892 5 1 -0.000060743 0.000164099 0.000046990 6 1 0.000096753 -0.000134736 -0.000110099 7 1 0.000011438 -0.000164059 0.000076008 8 1 0.000005801 0.000134714 -0.000146249 ------------------------------------------------------------------- Cartesian Forces: Max 0.001319843 RMS 0.000683838 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001189716 RMS 0.000355754 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 230 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01122 0.05240 0.05288 0.05342 0.15970 Eigenvalues --- 0.16000 0.16000 0.16000 0.16088 0.16638 Eigenvalues --- 0.28289 0.34628 0.34636 0.34636 0.34636 Eigenvalues --- 0.34646 0.355501000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.82941669D-06 EMin= 1.12246263D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00383462 RMS(Int)= 0.00001179 Iteration 2 RMS(Cart)= 0.00001119 RMS(Int)= 0.00000238 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000238 Iteration 1 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000073 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06276 0.00001 0.00000 -0.00002 -0.00002 2.06275 R2 2.91462 0.00001 0.00000 0.00014 0.00014 2.91476 R3 2.06315 0.00007 0.00000 -0.00005 -0.00005 2.06310 R4 2.06222 -0.00007 0.00000 0.00003 0.00003 2.06225 R5 2.06276 0.00001 0.00000 -0.00002 -0.00002 2.06275 R6 2.06315 0.00007 0.00000 -0.00005 -0.00005 2.06310 R7 2.06222 -0.00007 0.00000 0.00003 0.00003 2.06225 A1 1.95080 0.00002 0.00000 0.00001 0.00000 1.95080 A2 1.85939 0.00041 0.00000 0.00342 0.00342 1.86281 A3 1.87826 -0.00042 0.00000 -0.00340 -0.00341 1.87485 A4 1.94604 0.00026 0.00000 0.00184 0.00184 1.94788 A5 1.95504 -0.00027 0.00000 -0.00174 -0.00174 1.95330 A6 1.86923 0.00001 0.00000 -0.00005 -0.00005 1.86918 A7 1.95080 0.00002 0.00000 0.00001 0.00000 1.95080 A8 1.94604 0.00026 0.00000 0.00184 0.00184 1.94788 A9 1.95504 -0.00027 0.00000 -0.00174 -0.00174 1.95330 A10 1.85940 0.00041 0.00000 0.00342 0.00342 1.86281 A11 1.87826 -0.00042 0.00000 -0.00340 -0.00341 1.87486 A12 1.86923 0.00001 0.00000 -0.00005 -0.00005 1.86918 D1 1.99840 -0.00119 0.00000 0.00000 0.00000 1.99840 D2 -2.20566 -0.00048 0.00000 0.00559 0.00560 -2.20006 D3 -0.11110 -0.00047 0.00000 0.00561 0.00561 -0.10549 D4 -2.20566 -0.00048 0.00000 0.00559 0.00560 -2.20006 D5 -0.12653 0.00024 0.00000 0.01119 0.01119 -0.11534 D6 1.96802 0.00024 0.00000 0.01121 0.01121 1.97923 D7 -0.11110 -0.00047 0.00000 0.00561 0.00561 -0.10549 D8 1.96803 0.00024 0.00000 0.01121 0.01121 1.97924 D9 -2.22060 0.00025 0.00000 0.01123 0.01123 -2.20938 Item Value Threshold Converged? Maximum Force 0.000129 0.000450 YES RMS Force 0.000066 0.000300 YES Maximum Displacement 0.008640 0.001800 NO RMS Displacement 0.003836 0.001200 NO Predicted change in Energy=-3.910572D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.173399 -0.849549 0.428964 2 6 0 0.001030 0.001969 1.089261 3 6 0 1.433262 -0.001967 1.661772 4 1 0 2.014787 0.849550 1.303655 5 1 0 -0.748516 -0.055511 1.880959 6 1 0 -0.206164 0.907434 0.516432 7 1 0 1.430536 0.055510 2.752001 8 1 0 1.978226 -0.907434 1.389608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091558 0.000000 3 C 2.195352 1.542425 0.000000 4 H 2.905198 2.195353 1.091558 0.000000 5 H 1.752011 1.091746 2.193414 2.964499 0.000000 6 H 1.759464 1.091297 2.196937 2.357052 1.755945 7 H 2.964496 2.193413 1.091746 1.752014 2.349321 8 H 2.357049 2.196936 1.091297 1.759465 2.898676 6 7 8 6 H 0.000000 7 H 2.898677 0.000000 8 H 2.971152 1.755944 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.3287004 19.6418193 19.6208725 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0468219699 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.68D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000567 -0.000701 0.001418 Rot= 1.000000 0.000058 -0.000000 -0.000146 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8542207880 A.U. after 5 cycles NFock= 5 Conv=0.72D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000325345 0.000560075 -0.000808675 2 6 -0.000325323 -0.000855313 0.000808367 3 6 -0.000321582 0.000855310 0.000809966 4 1 0.000321763 -0.000560099 -0.000809981 5 1 0.000000018 0.000000553 0.000000687 6 1 0.000001259 0.000000452 -0.000000154 7 1 -0.000000661 -0.000000506 0.000000577 8 1 -0.000000818 -0.000000472 -0.000000788 ------------------------------------------------------------------- Cartesian Forces: Max 0.000855313 RMS 0.000462271 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000819668 RMS 0.000241059 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 230 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.92D-06 DEPred=-3.91D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.62D-02 DXNew= 5.0454D-01 7.8668D-02 Trust test= 1.00D+00 RLast= 2.62D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01121 0.05259 0.05288 0.05323 0.15968 Eigenvalues --- 0.16000 0.16000 0.16000 0.16087 0.16636 Eigenvalues --- 0.28289 0.34628 0.34636 0.34636 0.34636 Eigenvalues --- 0.34646 0.355501000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.12093213D-02 Quartic linear search produced a step of 0.00193. Iteration 1 RMS(Cart)= 0.00000982 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06275 0.00000 -0.00000 0.00000 0.00000 2.06275 R2 2.91476 -0.00000 0.00000 -0.00001 -0.00001 2.91475 R3 2.06310 0.00000 -0.00000 0.00000 0.00000 2.06310 R4 2.06225 0.00000 0.00000 0.00000 0.00000 2.06225 R5 2.06275 0.00000 -0.00000 0.00000 0.00000 2.06275 R6 2.06310 0.00000 -0.00000 0.00000 0.00000 2.06310 R7 2.06225 0.00000 0.00000 0.00000 0.00000 2.06225 A1 1.95080 -0.00000 0.00000 -0.00000 -0.00000 1.95079 A2 1.86281 0.00027 0.00001 0.00000 0.00001 1.86282 A3 1.87485 -0.00027 -0.00001 0.00001 0.00000 1.87485 A4 1.94788 0.00015 0.00000 -0.00000 0.00000 1.94788 A5 1.95330 -0.00015 -0.00000 -0.00001 -0.00001 1.95329 A6 1.86918 0.00000 -0.00000 0.00000 0.00000 1.86919 A7 1.95080 -0.00000 0.00000 -0.00000 -0.00000 1.95079 A8 1.94788 0.00015 0.00000 -0.00000 0.00000 1.94788 A9 1.95330 -0.00015 -0.00000 -0.00001 -0.00001 1.95329 A10 1.86281 0.00027 0.00001 0.00000 0.00001 1.86282 A11 1.87486 -0.00027 -0.00001 0.00001 0.00000 1.87486 A12 1.86918 0.00000 -0.00000 0.00000 0.00000 1.86919 D1 1.99840 -0.00082 0.00000 0.00000 0.00000 1.99840 D2 -2.20006 -0.00037 0.00001 0.00000 0.00001 -2.20005 D3 -0.10549 -0.00037 0.00001 -0.00000 0.00001 -0.10548 D4 -2.20006 -0.00037 0.00001 0.00000 0.00001 -2.20005 D5 -0.11534 0.00008 0.00002 0.00000 0.00002 -0.11532 D6 1.97923 0.00008 0.00002 -0.00000 0.00002 1.97925 D7 -0.10549 -0.00037 0.00001 -0.00000 0.00001 -0.10548 D8 1.97924 0.00008 0.00002 -0.00000 0.00002 1.97926 D9 -2.20938 0.00008 0.00002 -0.00000 0.00002 -2.20936 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000023 0.001800 YES RMS Displacement 0.000010 0.001200 YES Predicted change in Energy=-2.380129D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0916 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5424 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0917 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0913 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0916 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0917 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0913 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.7724 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.7311 -DE/DX = 0.0003 ! ! A3 A(1,2,6) 107.4212 -DE/DX = -0.0003 ! ! A4 A(3,2,5) 111.6052 -DE/DX = 0.0001 ! ! A5 A(3,2,6) 111.916 -DE/DX = -0.0001 ! ! A6 A(5,2,6) 107.0963 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.7724 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.6051 -DE/DX = 0.0001 ! ! A9 A(2,3,8) 111.9158 -DE/DX = -0.0001 ! ! A10 A(4,3,7) 106.7313 -DE/DX = 0.0003 ! ! A11 A(4,3,8) 107.4213 -DE/DX = -0.0003 ! ! A12 A(7,3,8) 107.0962 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 114.4998 -DE/DX = -0.0008 ! ! D2 D(1,2,3,7) -126.0542 -DE/DX = -0.0004 ! ! D3 D(1,2,3,8) -6.0441 -DE/DX = -0.0004 ! ! D4 D(5,2,3,4) -126.0544 -DE/DX = -0.0004 ! ! D5 D(5,2,3,7) -6.6084 -DE/DX = 0.0001 ! ! D6 D(5,2,3,8) 113.4017 -DE/DX = 0.0001 ! ! D7 D(6,2,3,4) -6.044 -DE/DX = -0.0004 ! ! D8 D(6,2,3,7) 113.402 -DE/DX = 0.0001 ! ! D9 D(6,2,3,8) -126.5879 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00080916 RMS(Int)= 0.00126404 Iteration 2 RMS(Cart)= 0.00000118 RMS(Int)= 0.00126404 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126404 Iteration 1 RMS(Cart)= 0.00047507 RMS(Int)= 0.00074190 Iteration 2 RMS(Cart)= 0.00027895 RMS(Int)= 0.00082695 Iteration 3 RMS(Cart)= 0.00016378 RMS(Int)= 0.00094154 Iteration 4 RMS(Cart)= 0.00009615 RMS(Int)= 0.00102388 Iteration 5 RMS(Cart)= 0.00005645 RMS(Int)= 0.00107614 Iteration 6 RMS(Cart)= 0.00003314 RMS(Int)= 0.00110798 Iteration 7 RMS(Cart)= 0.00001946 RMS(Int)= 0.00112702 Iteration 8 RMS(Cart)= 0.00001142 RMS(Int)= 0.00113832 Iteration 9 RMS(Cart)= 0.00000671 RMS(Int)= 0.00114500 Iteration 10 RMS(Cart)= 0.00000394 RMS(Int)= 0.00114893 Iteration 11 RMS(Cart)= 0.00000231 RMS(Int)= 0.00115124 Iteration 12 RMS(Cart)= 0.00000136 RMS(Int)= 0.00115260 Iteration 13 RMS(Cart)= 0.00000080 RMS(Int)= 0.00115340 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.174993 -0.850945 0.430995 2 6 0 0.001497 0.002614 1.088103 3 6 0 1.433722 -0.002612 1.660611 4 1 0 2.014541 0.850946 1.306225 5 1 0 -0.746844 -0.054975 1.880933 6 1 0 -0.206699 0.908049 0.515589 7 1 0 1.429343 0.054975 2.750829 8 1 0 1.979194 -0.908049 1.389366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091559 0.000000 3 C 2.195357 1.542421 0.000000 4 H 2.908010 2.195357 1.091560 0.000000 5 H 1.750115 1.091747 2.192294 2.962471 0.000000 6 H 1.761312 1.091297 2.198035 2.358447 1.755943 7 H 2.962468 2.192292 1.091747 1.750117 2.346188 8 H 2.358444 2.198034 1.091298 1.761314 2.898389 6 7 8 6 H 0.000000 7 H 2.898390 0.000000 8 H 2.973184 1.755942 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.3292363 19.6472140 19.6156605 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0469101529 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.68D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000487 0.000596 -0.001217 Rot= 1.000000 -0.000050 -0.000000 0.000125 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8542003223 A.U. after 6 cycles NFock= 6 Conv=0.30D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000415406 0.000732210 -0.001074424 2 6 -0.000463493 -0.001235881 0.001132848 3 6 -0.000445176 0.001235890 0.001140290 4 1 0.000439714 -0.000732237 -0.001064613 5 1 -0.000060207 0.000164395 0.000046245 6 1 0.000096362 -0.000135489 -0.000109729 7 1 0.000011563 -0.000164358 0.000075099 8 1 0.000005830 0.000135469 -0.000145716 ------------------------------------------------------------------- Cartesian Forces: Max 0.001235890 RMS 0.000642985 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001118320 RMS 0.000335109 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 231 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01121 0.05243 0.05288 0.05339 0.15970 Eigenvalues --- 0.16000 0.16000 0.16000 0.16087 0.16636 Eigenvalues --- 0.28289 0.34628 0.34636 0.34636 0.34636 Eigenvalues --- 0.34646 0.355501000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.84240862D-06 EMin= 1.12093086D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00384163 RMS(Int)= 0.00001184 Iteration 2 RMS(Cart)= 0.00001122 RMS(Int)= 0.00000239 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000239 Iteration 1 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000073 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06275 0.00001 0.00000 -0.00002 -0.00002 2.06273 R2 2.91475 0.00001 0.00000 0.00013 0.00013 2.91488 R3 2.06310 0.00007 0.00000 -0.00005 -0.00005 2.06305 R4 2.06225 -0.00007 0.00000 0.00003 0.00003 2.06228 R5 2.06275 0.00001 0.00000 -0.00002 -0.00002 2.06273 R6 2.06310 0.00007 0.00000 -0.00005 -0.00005 2.06305 R7 2.06225 -0.00007 0.00000 0.00003 0.00003 2.06228 A1 1.95081 0.00002 0.00000 0.00000 -0.00000 1.95081 A2 1.85990 0.00039 0.00000 0.00343 0.00342 1.86332 A3 1.87772 -0.00040 0.00000 -0.00341 -0.00341 1.87430 A4 1.94631 0.00025 0.00000 0.00184 0.00184 1.94815 A5 1.95485 -0.00026 0.00000 -0.00174 -0.00175 1.95311 A6 1.86918 0.00001 0.00000 -0.00005 -0.00005 1.86913 A7 1.95081 0.00002 0.00000 0.00000 -0.00000 1.95081 A8 1.94631 0.00025 0.00000 0.00184 0.00184 1.94815 A9 1.95485 -0.00026 0.00000 -0.00174 -0.00174 1.95311 A10 1.85990 0.00039 0.00000 0.00343 0.00342 1.86332 A11 1.87772 -0.00040 0.00000 -0.00341 -0.00341 1.87431 A12 1.86918 0.00001 0.00000 -0.00005 -0.00005 1.86913 D1 2.00712 -0.00112 0.00000 0.00000 0.00000 2.00713 D2 -2.19610 -0.00044 0.00000 0.00560 0.00561 -2.19049 D3 -0.10155 -0.00044 0.00000 0.00562 0.00562 -0.09593 D4 -2.19610 -0.00044 0.00000 0.00560 0.00561 -2.19049 D5 -0.11614 0.00023 0.00000 0.01121 0.01121 -0.10492 D6 1.97841 0.00024 0.00000 0.01123 0.01123 1.98964 D7 -0.10155 -0.00044 0.00000 0.00562 0.00562 -0.09592 D8 1.97842 0.00024 0.00000 0.01123 0.01123 1.98965 D9 -2.21022 0.00024 0.00000 0.01124 0.01124 -2.19898 Item Value Threshold Converged? Maximum Force 0.000130 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.008665 0.001800 NO RMS Displacement 0.003843 0.001200 NO Predicted change in Energy=-3.917436D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.174793 -0.852090 0.432654 2 6 0 0.000922 0.001860 1.089446 3 6 0 1.433212 -0.001859 1.661981 4 1 0 2.013252 0.852091 1.307288 5 1 0 -0.748914 -0.050390 1.881199 6 1 0 -0.204458 0.904974 0.512239 7 1 0 1.430659 0.050390 2.752449 8 1 0 1.979881 -0.904974 1.385395 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091551 0.000000 3 C 2.195408 1.542487 0.000000 4 H 2.908051 2.195409 1.091551 0.000000 5 H 1.752318 1.091721 2.193647 2.961994 0.000000 6 H 1.759115 1.091313 2.196866 2.356511 1.755905 7 H 2.961991 2.193646 1.091722 1.752321 2.349420 8 H 2.356508 2.196864 1.091313 1.759116 2.902147 6 7 8 6 H 0.000000 7 H 2.902148 0.000000 8 H 2.968105 1.755905 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.3313321 19.6394039 19.6203926 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0461084145 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.68D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000569 -0.000697 0.001425 Rot= 1.000000 0.000058 -0.000000 -0.000146 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8542042444 A.U. after 5 cycles NFock= 5 Conv=0.71D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000297476 0.000507359 -0.000739715 2 6 -0.000297262 -0.000775027 0.000739456 3 6 -0.000294408 0.000775025 0.000740700 4 1 0.000294415 -0.000507380 -0.000740812 5 1 -0.000000009 0.000000555 0.000000664 6 1 0.000001216 0.000000456 -0.000000128 7 1 -0.000000625 -0.000000512 0.000000578 8 1 -0.000000803 -0.000000475 -0.000000743 ------------------------------------------------------------------- Cartesian Forces: Max 0.000775027 RMS 0.000421199 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000747644 RMS 0.000219876 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 231 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.92D-06 DEPred=-3.92D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.63D-02 DXNew= 5.0454D-01 7.8795D-02 Trust test= 1.00D+00 RLast= 2.63D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01119 0.05262 0.05288 0.05320 0.15968 Eigenvalues --- 0.16000 0.16000 0.16000 0.16086 0.16633 Eigenvalues --- 0.28290 0.34628 0.34636 0.34636 0.34636 Eigenvalues --- 0.34646 0.355491000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.11948581D-02 Quartic linear search produced a step of 0.00190. Iteration 1 RMS(Cart)= 0.00000954 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06273 0.00000 -0.00000 0.00000 0.00000 2.06273 R2 2.91488 -0.00000 0.00000 -0.00001 -0.00001 2.91487 R3 2.06305 0.00000 -0.00000 0.00000 0.00000 2.06306 R4 2.06228 0.00000 0.00000 0.00000 0.00000 2.06228 R5 2.06273 0.00000 -0.00000 0.00000 0.00000 2.06273 R6 2.06305 0.00000 -0.00000 0.00000 0.00000 2.06306 R7 2.06228 0.00000 0.00000 0.00000 0.00000 2.06228 A1 1.95081 -0.00000 -0.00000 -0.00000 -0.00000 1.95080 A2 1.86332 0.00025 0.00001 0.00000 0.00001 1.86333 A3 1.87430 -0.00025 -0.00001 0.00001 0.00000 1.87430 A4 1.94815 0.00013 0.00000 -0.00000 0.00000 1.94815 A5 1.95311 -0.00014 -0.00000 -0.00001 -0.00001 1.95310 A6 1.86913 0.00000 -0.00000 0.00000 0.00000 1.86914 A7 1.95081 -0.00000 -0.00000 -0.00000 -0.00000 1.95080 A8 1.94815 0.00013 0.00000 -0.00000 0.00000 1.94815 A9 1.95311 -0.00014 -0.00000 -0.00001 -0.00001 1.95309 A10 1.86332 0.00025 0.00001 0.00000 0.00001 1.86333 A11 1.87431 -0.00025 -0.00001 0.00001 0.00000 1.87431 A12 1.86913 0.00000 -0.00000 0.00000 0.00000 1.86914 D1 2.00713 -0.00075 0.00000 0.00000 0.00000 2.00713 D2 -2.19049 -0.00034 0.00001 0.00000 0.00001 -2.19048 D3 -0.09593 -0.00034 0.00001 -0.00000 0.00001 -0.09592 D4 -2.19049 -0.00034 0.00001 0.00000 0.00001 -2.19048 D5 -0.10492 0.00007 0.00002 0.00000 0.00002 -0.10490 D6 1.98964 0.00007 0.00002 -0.00000 0.00002 1.98966 D7 -0.09592 -0.00034 0.00001 -0.00000 0.00001 -0.09591 D8 1.98965 0.00007 0.00002 -0.00000 0.00002 1.98967 D9 -2.19898 0.00007 0.00002 -0.00000 0.00002 -2.19896 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000023 0.001800 YES RMS Displacement 0.000010 0.001200 YES Predicted change in Energy=-2.167170D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0916 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5425 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0917 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0913 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0916 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0917 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0913 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.7729 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.7603 -DE/DX = 0.0003 ! ! A3 A(1,2,6) 107.3897 -DE/DX = -0.0002 ! ! A4 A(3,2,5) 111.621 -DE/DX = 0.0001 ! ! A5 A(3,2,6) 111.9048 -DE/DX = -0.0001 ! ! A6 A(5,2,6) 107.0934 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.773 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.6209 -DE/DX = 0.0001 ! ! A9 A(2,3,8) 111.9047 -DE/DX = -0.0001 ! ! A10 A(4,3,7) 106.7606 -DE/DX = 0.0003 ! ! A11 A(4,3,8) 107.3898 -DE/DX = -0.0002 ! ! A12 A(7,3,8) 107.0934 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 114.9998 -DE/DX = -0.0007 ! ! D2 D(1,2,3,7) -125.5058 -DE/DX = -0.0003 ! ! D3 D(1,2,3,8) -5.4961 -DE/DX = -0.0003 ! ! D4 D(5,2,3,4) -125.506 -DE/DX = -0.0003 ! ! D5 D(5,2,3,7) -6.0116 -DE/DX = 0.0001 ! ! D6 D(5,2,3,8) 113.998 -DE/DX = 0.0001 ! ! D7 D(6,2,3,4) -5.4961 -DE/DX = -0.0003 ! ! D8 D(6,2,3,7) 113.9983 -DE/DX = 0.0001 ! ! D9 D(6,2,3,8) -125.992 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00080985 RMS(Int)= 0.00126404 Iteration 2 RMS(Cart)= 0.00000117 RMS(Int)= 0.00126404 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126404 Iteration 1 RMS(Cart)= 0.00047547 RMS(Int)= 0.00074189 Iteration 2 RMS(Cart)= 0.00027918 RMS(Int)= 0.00082694 Iteration 3 RMS(Cart)= 0.00016391 RMS(Int)= 0.00094153 Iteration 4 RMS(Cart)= 0.00009623 RMS(Int)= 0.00102386 Iteration 5 RMS(Cart)= 0.00005650 RMS(Int)= 0.00107612 Iteration 6 RMS(Cart)= 0.00003317 RMS(Int)= 0.00110796 Iteration 7 RMS(Cart)= 0.00001947 RMS(Int)= 0.00112700 Iteration 8 RMS(Cart)= 0.00001143 RMS(Int)= 0.00113830 Iteration 9 RMS(Cart)= 0.00000671 RMS(Int)= 0.00114497 Iteration 10 RMS(Cart)= 0.00000394 RMS(Int)= 0.00114890 Iteration 11 RMS(Cart)= 0.00000231 RMS(Int)= 0.00115121 Iteration 12 RMS(Cart)= 0.00000136 RMS(Int)= 0.00115257 Iteration 13 RMS(Cart)= 0.00000080 RMS(Int)= 0.00115337 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.176386 -0.853477 0.434693 2 6 0 0.001390 0.002501 1.088285 3 6 0 1.433674 -0.002499 1.660817 4 1 0 2.013002 0.853478 1.309863 5 1 0 -0.747238 -0.049859 1.881174 6 1 0 -0.205000 0.905585 0.511391 7 1 0 1.429462 0.049858 2.751275 8 1 0 1.980857 -0.905585 1.385154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091552 0.000000 3 C 2.195413 1.542484 0.000000 4 H 2.910848 2.195414 1.091552 0.000000 5 H 1.750423 1.091722 2.192527 2.959955 0.000000 6 H 1.760966 1.091313 2.197964 2.357923 1.755904 7 H 2.959952 2.192526 1.091722 1.750426 2.346282 8 H 2.357920 2.197963 1.091313 1.760967 2.901862 6 7 8 6 H 0.000000 7 H 2.901864 0.000000 8 H 2.970146 1.755903 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.3318213 19.6447758 19.6152021 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0461929399 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.68D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000488 0.000592 -0.001221 Rot= 1.000000 -0.000049 -0.000000 0.000124 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8541853018 A.U. after 6 cycles NFock= 6 Conv=0.30D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000388195 0.000678450 -0.001005878 2 6 -0.000435366 -0.001152144 0.001065085 3 6 -0.000418842 0.001152153 0.001071810 4 1 0.000412173 -0.000678476 -0.000996192 5 1 -0.000059667 0.000164680 0.000045503 6 1 0.000095966 -0.000136241 -0.000109347 7 1 0.000011686 -0.000164645 0.000074190 8 1 0.000005855 0.000136224 -0.000145171 ------------------------------------------------------------------- Cartesian Forces: Max 0.001152153 RMS 0.000601849 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001046179 RMS 0.000314296 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 232 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01119 0.05245 0.05288 0.05336 0.15969 Eigenvalues --- 0.16000 0.16000 0.16000 0.16086 0.16633 Eigenvalues --- 0.28290 0.34628 0.34636 0.34636 0.34636 Eigenvalues --- 0.34646 0.355491000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.85412710D-06 EMin= 1.11949073D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00384820 RMS(Int)= 0.00001188 Iteration 2 RMS(Cart)= 0.00001126 RMS(Int)= 0.00000240 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000240 Iteration 1 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000073 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06273 0.00001 0.00000 -0.00002 -0.00002 2.06272 R2 2.91487 0.00001 0.00000 0.00011 0.00011 2.91499 R3 2.06306 0.00007 0.00000 -0.00005 -0.00005 2.06301 R4 2.06228 -0.00007 0.00000 0.00003 0.00003 2.06231 R5 2.06273 0.00001 0.00000 -0.00002 -0.00002 2.06272 R6 2.06306 0.00007 0.00000 -0.00005 -0.00005 2.06301 R7 2.06228 -0.00007 0.00000 0.00003 0.00003 2.06231 A1 1.95082 0.00002 0.00000 0.00000 -0.00000 1.95081 A2 1.86041 0.00037 0.00000 0.00343 0.00343 1.86384 A3 1.87717 -0.00037 0.00000 -0.00341 -0.00342 1.87375 A4 1.94659 0.00023 0.00000 0.00184 0.00184 1.94843 A5 1.95466 -0.00025 0.00000 -0.00175 -0.00175 1.95291 A6 1.86913 0.00001 0.00000 -0.00004 -0.00004 1.86909 A7 1.95082 0.00002 0.00000 0.00000 -0.00000 1.95081 A8 1.94659 0.00023 0.00000 0.00184 0.00184 1.94843 A9 1.95466 -0.00025 0.00000 -0.00175 -0.00175 1.95290 A10 1.86041 0.00037 0.00000 0.00343 0.00343 1.86384 A11 1.87717 -0.00037 0.00000 -0.00341 -0.00342 1.87375 A12 1.86913 0.00001 0.00000 -0.00004 -0.00004 1.86909 D1 2.01585 -0.00105 0.00000 0.00000 0.00000 2.01585 D2 -2.18653 -0.00041 0.00000 0.00561 0.00562 -2.18091 D3 -0.09198 -0.00041 0.00000 0.00563 0.00563 -0.08635 D4 -2.18653 -0.00041 0.00000 0.00561 0.00562 -2.18091 D5 -0.10572 0.00022 0.00000 0.01123 0.01123 -0.09449 D6 1.98882 0.00023 0.00000 0.01124 0.01124 2.00007 D7 -0.09198 -0.00041 0.00000 0.00563 0.00563 -0.08635 D8 1.98883 0.00023 0.00000 0.01124 0.01124 2.00007 D9 -2.19982 0.00023 0.00000 0.01126 0.01126 -2.18856 Item Value Threshold Converged? Maximum Force 0.000130 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.008689 0.001800 NO RMS Displacement 0.003849 0.001200 NO Predicted change in Energy=-3.923665D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.176186 -0.854617 0.436359 2 6 0 0.000815 0.001752 1.089636 3 6 0 1.433159 -0.001750 1.662193 4 1 0 2.011709 0.854617 1.310932 5 1 0 -0.749302 -0.045261 1.881418 6 1 0 -0.202747 0.902487 0.508055 7 1 0 1.430789 0.045261 2.752875 8 1 0 1.981525 -0.902487 1.381184 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091544 0.000000 3 C 2.195459 1.542544 0.000000 4 H 2.910884 2.195460 1.091544 0.000000 5 H 1.752631 1.091697 2.193875 2.959462 0.000000 6 H 1.758767 1.091329 2.196785 2.355996 1.755869 7 H 2.959458 2.193873 1.091697 1.752634 2.349559 8 H 2.355993 2.196784 1.091329 1.758767 2.905596 6 7 8 6 H 0.000000 7 H 2.905597 0.000000 8 H 2.965018 1.755868 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.3337188 19.6371210 19.6200455 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0454600022 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.68D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000572 -0.000693 0.001431 Rot= 1.000000 0.000058 0.000000 -0.000145 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8541892298 A.U. after 5 cycles NFock= 5 Conv=0.71D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000269186 0.000454841 -0.000669662 2 6 -0.000268786 -0.000695048 0.000669448 3 6 -0.000266778 0.000695048 0.000670353 4 1 0.000266617 -0.000454861 -0.000670559 5 1 -0.000000035 0.000000555 0.000000640 6 1 0.000001170 0.000000458 -0.000000102 7 1 -0.000000588 -0.000000517 0.000000578 8 1 -0.000000787 -0.000000477 -0.000000697 ------------------------------------------------------------------- Cartesian Forces: Max 0.000695048 RMS 0.000379833 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000674936 RMS 0.000198492 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 232 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.93D-06 DEPred=-3.92D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.63D-02 DXNew= 5.0454D-01 7.8912D-02 Trust test= 1.00D+00 RLast= 2.63D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01118 0.05264 0.05287 0.05317 0.15968 Eigenvalues --- 0.16000 0.16000 0.16000 0.16086 0.16631 Eigenvalues --- 0.28290 0.34628 0.34636 0.34636 0.34636 Eigenvalues --- 0.34646 0.355481000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.11813285D-02 Quartic linear search produced a step of 0.00187. Iteration 1 RMS(Cart)= 0.00000925 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06272 0.00000 -0.00000 0.00000 0.00000 2.06272 R2 2.91499 -0.00000 0.00000 -0.00001 -0.00001 2.91498 R3 2.06301 0.00000 -0.00000 0.00000 0.00000 2.06301 R4 2.06231 0.00000 0.00000 0.00000 0.00000 2.06231 R5 2.06272 0.00000 -0.00000 0.00000 0.00000 2.06272 R6 2.06301 0.00000 -0.00000 0.00000 0.00000 2.06301 R7 2.06231 0.00000 0.00000 0.00000 0.00000 2.06231 A1 1.95081 -0.00000 -0.00000 -0.00000 -0.00000 1.95081 A2 1.86384 0.00023 0.00001 0.00000 0.00001 1.86385 A3 1.87375 -0.00022 -0.00001 0.00001 0.00000 1.87375 A4 1.94843 0.00012 0.00000 -0.00000 0.00000 1.94843 A5 1.95291 -0.00012 -0.00000 -0.00001 -0.00001 1.95290 A6 1.86909 0.00000 -0.00000 0.00000 0.00000 1.86909 A7 1.95081 -0.00000 -0.00000 -0.00000 -0.00000 1.95081 A8 1.94843 0.00012 0.00000 -0.00000 0.00000 1.94843 A9 1.95290 -0.00012 -0.00000 -0.00001 -0.00001 1.95289 A10 1.86384 0.00023 0.00001 0.00000 0.00001 1.86385 A11 1.87375 -0.00022 -0.00001 0.00001 0.00000 1.87375 A12 1.86909 0.00000 -0.00000 0.00000 0.00000 1.86909 D1 2.01585 -0.00067 0.00000 0.00000 0.00000 2.01585 D2 -2.18091 -0.00031 0.00001 0.00000 0.00001 -2.18090 D3 -0.08635 -0.00030 0.00001 -0.00000 0.00001 -0.08634 D4 -2.18091 -0.00031 0.00001 0.00000 0.00001 -2.18090 D5 -0.09449 0.00006 0.00002 0.00000 0.00002 -0.09447 D6 2.00007 0.00007 0.00002 -0.00000 0.00002 2.00009 D7 -0.08635 -0.00030 0.00001 -0.00000 0.00001 -0.08634 D8 2.00007 0.00007 0.00002 -0.00000 0.00002 2.00009 D9 -2.18856 0.00007 0.00002 -0.00000 0.00002 -2.18854 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000022 0.001800 YES RMS Displacement 0.000009 0.001200 YES Predicted change in Energy=-1.952257D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0915 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5425 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0917 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0913 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0915 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0917 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0913 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.7734 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.79 -DE/DX = 0.0002 ! ! A3 A(1,2,6) 107.3581 -DE/DX = -0.0002 ! ! A4 A(3,2,5) 111.6367 -DE/DX = 0.0001 ! ! A5 A(3,2,6) 111.8933 -DE/DX = -0.0001 ! ! A6 A(5,2,6) 107.0908 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.7734 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.6366 -DE/DX = 0.0001 ! ! A9 A(2,3,8) 111.8932 -DE/DX = -0.0001 ! ! A10 A(4,3,7) 106.7902 -DE/DX = 0.0002 ! ! A11 A(4,3,8) 107.3582 -DE/DX = -0.0002 ! ! A12 A(7,3,8) 107.0907 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 115.4998 -DE/DX = -0.0007 ! ! D2 D(1,2,3,7) -124.9569 -DE/DX = -0.0003 ! ! D3 D(1,2,3,8) -4.9477 -DE/DX = -0.0003 ! ! D4 D(5,2,3,4) -124.9571 -DE/DX = -0.0003 ! ! D5 D(5,2,3,7) -5.4139 -DE/DX = 0.0001 ! ! D6 D(5,2,3,8) 114.5953 -DE/DX = 0.0001 ! ! D7 D(6,2,3,4) -4.9477 -DE/DX = -0.0003 ! ! D8 D(6,2,3,7) 114.5955 -DE/DX = 0.0001 ! ! D9 D(6,2,3,8) -125.3953 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00081054 RMS(Int)= 0.00126403 Iteration 2 RMS(Cart)= 0.00000117 RMS(Int)= 0.00126403 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126403 Iteration 1 RMS(Cart)= 0.00047587 RMS(Int)= 0.00074188 Iteration 2 RMS(Cart)= 0.00027941 RMS(Int)= 0.00082693 Iteration 3 RMS(Cart)= 0.00016405 RMS(Int)= 0.00094152 Iteration 4 RMS(Cart)= 0.00009631 RMS(Int)= 0.00102384 Iteration 5 RMS(Cart)= 0.00005654 RMS(Int)= 0.00107611 Iteration 6 RMS(Cart)= 0.00003319 RMS(Int)= 0.00110794 Iteration 7 RMS(Cart)= 0.00001949 RMS(Int)= 0.00112698 Iteration 8 RMS(Cart)= 0.00001144 RMS(Int)= 0.00113828 Iteration 9 RMS(Cart)= 0.00000672 RMS(Int)= 0.00114495 Iteration 10 RMS(Cart)= 0.00000394 RMS(Int)= 0.00114888 Iteration 11 RMS(Cart)= 0.00000231 RMS(Int)= 0.00115119 Iteration 12 RMS(Cart)= 0.00000136 RMS(Int)= 0.00115255 Iteration 13 RMS(Cart)= 0.00000080 RMS(Int)= 0.00115335 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.177778 -0.855995 0.438404 2 6 0 0.001284 0.002387 1.088472 3 6 0 1.433622 -0.002386 1.661025 4 1 0 2.011452 0.855995 1.313512 5 1 0 -0.747621 -0.044734 1.881393 6 1 0 -0.203295 0.903095 0.507203 7 1 0 1.429588 0.044734 2.751698 8 1 0 1.982509 -0.903095 1.380944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091545 0.000000 3 C 2.195464 1.542540 0.000000 4 H 2.913667 2.195465 1.091545 0.000000 5 H 1.750738 1.091698 2.192755 2.957412 0.000000 6 H 1.760619 1.091329 2.197884 2.357426 1.755867 7 H 2.957409 2.192753 1.091698 1.750741 2.346417 8 H 2.357423 2.197883 1.091330 1.760620 2.905313 6 7 8 6 H 0.000000 7 H 2.905314 0.000000 8 H 2.967066 1.755867 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.3341611 19.6424696 19.6148767 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0455407717 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.67D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000489 0.000588 -0.001224 Rot= 1.000000 -0.000049 -0.000000 0.000123 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8541718247 A.U. after 6 cycles NFock= 6 Conv=0.30D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000360567 0.000624893 -0.000936235 2 6 -0.000406815 -0.001068708 0.000996213 3 6 -0.000392048 0.001068716 0.001002234 4 1 0.000384177 -0.000624918 -0.000926689 5 1 -0.000059125 0.000164952 0.000044763 6 1 0.000095563 -0.000136991 -0.000108953 7 1 0.000011805 -0.000164921 0.000073279 8 1 0.000005876 0.000136976 -0.000144612 ------------------------------------------------------------------- Cartesian Forces: Max 0.001068716 RMS 0.000560476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000973355 RMS 0.000293345 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 233 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01118 0.05248 0.05287 0.05333 0.15969 Eigenvalues --- 0.16000 0.16000 0.16000 0.16086 0.16631 Eigenvalues --- 0.28290 0.34628 0.34636 0.34636 0.34636 Eigenvalues --- 0.34646 0.355481000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.86454437D-06 EMin= 1.11814393D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00385429 RMS(Int)= 0.00001192 Iteration 2 RMS(Cart)= 0.00001129 RMS(Int)= 0.00000240 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000240 Iteration 1 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000073 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06272 0.00001 0.00000 -0.00001 -0.00001 2.06271 R2 2.91498 0.00001 0.00000 0.00010 0.00010 2.91508 R3 2.06301 0.00007 0.00000 -0.00005 -0.00005 2.06296 R4 2.06231 -0.00007 0.00000 0.00003 0.00003 2.06234 R5 2.06272 0.00001 0.00000 -0.00001 -0.00001 2.06271 R6 2.06301 0.00007 0.00000 -0.00005 -0.00005 2.06296 R7 2.06231 -0.00007 0.00000 0.00003 0.00003 2.06235 A1 1.95082 0.00002 0.00000 0.00000 -0.00000 1.95082 A2 1.86093 0.00034 0.00000 0.00344 0.00343 1.86436 A3 1.87662 -0.00035 0.00000 -0.00342 -0.00342 1.87320 A4 1.94686 0.00022 0.00000 0.00184 0.00184 1.94870 A5 1.95446 -0.00023 0.00000 -0.00176 -0.00176 1.95270 A6 1.86908 0.00001 0.00000 -0.00004 -0.00004 1.86904 A7 1.95082 0.00002 0.00000 0.00000 -0.00000 1.95082 A8 1.94686 0.00022 0.00000 0.00184 0.00184 1.94870 A9 1.95445 -0.00023 0.00000 -0.00176 -0.00176 1.95270 A10 1.86093 0.00034 0.00000 0.00344 0.00343 1.86437 A11 1.87662 -0.00035 0.00000 -0.00342 -0.00342 1.87320 A12 1.86908 0.00001 0.00000 -0.00004 -0.00004 1.86904 D1 2.02458 -0.00097 0.00000 0.00000 0.00000 2.02458 D2 -2.17695 -0.00038 0.00000 0.00562 0.00563 -2.17132 D3 -0.08241 -0.00037 0.00000 0.00564 0.00564 -0.07678 D4 -2.17695 -0.00038 0.00000 0.00562 0.00563 -2.17133 D5 -0.09529 0.00022 0.00000 0.01125 0.01125 -0.08404 D6 1.99924 0.00022 0.00000 0.01126 0.01126 2.01050 D7 -0.08241 -0.00037 0.00000 0.00564 0.00564 -0.07678 D8 1.99925 0.00022 0.00000 0.01126 0.01126 2.01051 D9 -2.18940 0.00023 0.00000 0.01127 0.01127 -2.17813 Item Value Threshold Converged? Maximum Force 0.000130 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.008711 0.001800 NO RMS Displacement 0.003855 0.001200 NO Predicted change in Energy=-3.929247D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.177579 -0.857128 0.440077 2 6 0 0.000709 0.001642 1.089830 3 6 0 1.433101 -0.001641 1.662406 4 1 0 2.010155 0.857129 1.314586 5 1 0 -0.749679 -0.040124 1.881616 6 1 0 -0.201030 0.899975 0.503882 7 1 0 1.430925 0.040124 2.753278 8 1 0 1.983158 -0.899975 1.376977 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091537 0.000000 3 C 2.195504 1.542595 0.000000 4 H 2.913696 2.195505 1.091538 0.000000 5 H 1.752949 1.091674 2.194097 2.956902 0.000000 6 H 1.758418 1.091346 2.196696 2.355508 1.755834 7 H 2.956898 2.194096 1.091674 1.752952 2.349737 8 H 2.355505 2.196695 1.091346 1.758418 2.909021 6 7 8 6 H 0.000000 7 H 2.909021 0.000000 8 H 2.961890 1.755834 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.3358580 19.6349731 19.6198315 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0448775325 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.67D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000575 -0.000689 0.001438 Rot= 1.000000 0.000058 0.000000 -0.000144 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8541757580 A.U. after 5 cycles NFock= 5 Conv=0.71D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000240500 0.000402578 -0.000598575 2 6 -0.000239922 -0.000615461 0.000598404 3 6 -0.000238715 0.000615462 0.000598989 4 1 0.000238395 -0.000402595 -0.000599285 5 1 -0.000000062 0.000000554 0.000000616 6 1 0.000001123 0.000000460 -0.000000077 7 1 -0.000000550 -0.000000521 0.000000577 8 1 -0.000000769 -0.000000477 -0.000000650 ------------------------------------------------------------------- Cartesian Forces: Max 0.000615462 RMS 0.000338210 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000601608 RMS 0.000176926 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 233 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.93D-06 DEPred=-3.93D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.63D-02 DXNew= 5.0454D-01 7.9019D-02 Trust test= 1.00D+00 RLast= 2.63D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01117 0.05267 0.05287 0.05314 0.15967 Eigenvalues --- 0.16000 0.16000 0.16000 0.16085 0.16629 Eigenvalues --- 0.28290 0.34628 0.34636 0.34636 0.34636 Eigenvalues --- 0.34645 0.355471000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.11687482D-02 Quartic linear search produced a step of 0.00183. Iteration 1 RMS(Cart)= 0.00000897 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06271 0.00000 -0.00000 0.00000 0.00000 2.06271 R2 2.91508 -0.00000 0.00000 -0.00001 -0.00001 2.91507 R3 2.06296 0.00000 -0.00000 0.00000 0.00000 2.06297 R4 2.06234 0.00000 0.00000 0.00000 0.00000 2.06235 R5 2.06271 0.00000 -0.00000 0.00000 0.00000 2.06271 R6 2.06296 0.00000 -0.00000 0.00000 0.00000 2.06297 R7 2.06235 0.00000 0.00000 0.00000 0.00000 2.06235 A1 1.95082 -0.00000 -0.00000 -0.00000 -0.00000 1.95082 A2 1.86436 0.00020 0.00001 0.00000 0.00001 1.86437 A3 1.87320 -0.00020 -0.00001 0.00001 0.00000 1.87320 A4 1.94870 0.00011 0.00000 -0.00000 0.00000 1.94870 A5 1.95270 -0.00011 -0.00000 -0.00001 -0.00001 1.95269 A6 1.86904 0.00000 -0.00000 0.00000 0.00000 1.86904 A7 1.95082 -0.00000 -0.00000 -0.00000 -0.00000 1.95082 A8 1.94870 0.00011 0.00000 -0.00000 0.00000 1.94870 A9 1.95270 -0.00011 -0.00000 -0.00001 -0.00001 1.95269 A10 1.86437 0.00020 0.00001 0.00000 0.00001 1.86438 A11 1.87320 -0.00020 -0.00001 0.00001 0.00000 1.87320 A12 1.86904 0.00000 -0.00000 0.00000 0.00000 1.86904 D1 2.02458 -0.00060 0.00000 0.00000 0.00000 2.02458 D2 -2.17132 -0.00027 0.00001 0.00000 0.00001 -2.17131 D3 -0.07678 -0.00027 0.00001 -0.00000 0.00001 -0.07677 D4 -2.17133 -0.00027 0.00001 0.00000 0.00001 -2.17131 D5 -0.08404 0.00006 0.00002 0.00000 0.00002 -0.08402 D6 2.01050 0.00006 0.00002 -0.00000 0.00002 2.01052 D7 -0.07678 -0.00027 0.00001 -0.00000 0.00001 -0.07677 D8 2.01051 0.00006 0.00002 -0.00000 0.00002 2.01053 D9 -2.17813 0.00006 0.00002 -0.00000 0.00002 -2.17812 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000022 0.001800 YES RMS Displacement 0.000009 0.001200 YES Predicted change in Energy=-1.735563D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0915 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5426 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0917 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0913 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0915 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0917 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0913 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.7737 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.8201 -DE/DX = 0.0002 ! ! A3 A(1,2,6) 107.3265 -DE/DX = -0.0002 ! ! A4 A(3,2,5) 111.6523 -DE/DX = 0.0001 ! ! A5 A(3,2,6) 111.8814 -DE/DX = -0.0001 ! ! A6 A(5,2,6) 107.0882 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.7738 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.6522 -DE/DX = 0.0001 ! ! A9 A(2,3,8) 111.8813 -DE/DX = -0.0001 ! ! A10 A(4,3,7) 106.8203 -DE/DX = 0.0002 ! ! A11 A(4,3,8) 107.3265 -DE/DX = -0.0002 ! ! A12 A(7,3,8) 107.0882 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 115.9998 -DE/DX = -0.0006 ! ! D2 D(1,2,3,7) -124.4076 -DE/DX = -0.0003 ! ! D3 D(1,2,3,8) -4.399 -DE/DX = -0.0003 ! ! D4 D(5,2,3,4) -124.4078 -DE/DX = -0.0003 ! ! D5 D(5,2,3,7) -4.8152 -DE/DX = 0.0001 ! ! D6 D(5,2,3,8) 115.1934 -DE/DX = 0.0001 ! ! D7 D(6,2,3,4) -4.399 -DE/DX = -0.0003 ! ! D8 D(6,2,3,7) 115.1936 -DE/DX = 0.0001 ! ! D9 D(6,2,3,8) -124.7978 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00081123 RMS(Int)= 0.00126402 Iteration 2 RMS(Cart)= 0.00000117 RMS(Int)= 0.00126402 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126402 Iteration 1 RMS(Cart)= 0.00047627 RMS(Int)= 0.00074187 Iteration 2 RMS(Cart)= 0.00027965 RMS(Int)= 0.00082692 Iteration 3 RMS(Cart)= 0.00016418 RMS(Int)= 0.00094150 Iteration 4 RMS(Cart)= 0.00009639 RMS(Int)= 0.00102383 Iteration 5 RMS(Cart)= 0.00005659 RMS(Int)= 0.00107609 Iteration 6 RMS(Cart)= 0.00003322 RMS(Int)= 0.00110792 Iteration 7 RMS(Cart)= 0.00001950 RMS(Int)= 0.00112696 Iteration 8 RMS(Cart)= 0.00001145 RMS(Int)= 0.00113826 Iteration 9 RMS(Cart)= 0.00000672 RMS(Int)= 0.00114493 Iteration 10 RMS(Cart)= 0.00000395 RMS(Int)= 0.00114886 Iteration 11 RMS(Cart)= 0.00000232 RMS(Int)= 0.00115117 Iteration 12 RMS(Cart)= 0.00000136 RMS(Int)= 0.00115253 Iteration 13 RMS(Cart)= 0.00000080 RMS(Int)= 0.00115333 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.179171 -0.858497 0.442130 2 6 0 0.001180 0.002273 1.088662 3 6 0 1.433565 -0.002272 1.661235 4 1 0 2.009893 0.858498 1.317170 5 1 0 -0.747993 -0.039601 1.881592 6 1 0 -0.201584 0.900579 0.503025 7 1 0 1.429720 0.039601 2.752099 8 1 0 1.984150 -0.900579 1.376738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091539 0.000000 3 C 2.195509 1.542591 0.000000 4 H 2.916465 2.195510 1.091539 0.000000 5 H 1.751058 1.091674 2.192977 2.954842 0.000000 6 H 1.760272 1.091346 2.197795 2.356954 1.755833 7 H 2.954838 2.192976 1.091674 1.751060 2.346592 8 H 2.356952 2.197794 1.091347 1.760273 2.908740 6 7 8 6 H 0.000000 7 H 2.908741 0.000000 8 H 2.963946 1.755833 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.3362531 19.6402981 19.6146847 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0449544521 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.67D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000491 0.000584 -0.001228 Rot= 1.000000 -0.000049 -0.000000 0.000122 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8541599034 A.U. after 6 cycles NFock= 6 Conv=0.30D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000332546 0.000571593 -0.000865558 2 6 -0.000377867 -0.000985656 0.000926292 3 6 -0.000364819 0.000985664 0.000931624 4 1 0.000355754 -0.000571617 -0.000856165 5 1 -0.000058579 0.000165213 0.000044025 6 1 0.000095153 -0.000137739 -0.000108546 7 1 0.000011921 -0.000165186 0.000072368 8 1 0.000005892 0.000137727 -0.000144040 ------------------------------------------------------------------- Cartesian Forces: Max 0.000985664 RMS 0.000518916 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000899914 RMS 0.000272291 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 234 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01117 0.05250 0.05287 0.05330 0.15969 Eigenvalues --- 0.16000 0.16000 0.16000 0.16085 0.16629 Eigenvalues --- 0.28290 0.34628 0.34636 0.34636 0.34636 Eigenvalues --- 0.34645 0.355471000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.87363464D-06 EMin= 1.11689199D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00385992 RMS(Int)= 0.00001195 Iteration 2 RMS(Cart)= 0.00001132 RMS(Int)= 0.00000241 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000241 Iteration 1 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000073 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06271 0.00001 0.00000 -0.00001 -0.00001 2.06270 R2 2.91507 0.00001 0.00000 0.00009 0.00009 2.91517 R3 2.06297 0.00007 0.00000 -0.00005 -0.00005 2.06292 R4 2.06235 -0.00007 0.00000 0.00003 0.00003 2.06238 R5 2.06271 0.00001 0.00000 -0.00001 -0.00001 2.06270 R6 2.06297 0.00007 0.00000 -0.00005 -0.00005 2.06292 R7 2.06235 -0.00007 0.00000 0.00003 0.00003 2.06238 A1 1.95083 0.00002 0.00000 0.00000 -0.00000 1.95082 A2 1.86146 0.00032 0.00000 0.00344 0.00344 1.86490 A3 1.87607 -0.00032 0.00000 -0.00342 -0.00342 1.87265 A4 1.94714 0.00021 0.00000 0.00184 0.00184 1.94897 A5 1.95425 -0.00022 0.00000 -0.00176 -0.00176 1.95248 A6 1.86904 0.00001 0.00000 -0.00004 -0.00004 1.86900 A7 1.95083 0.00002 0.00000 0.00000 -0.00000 1.95083 A8 1.94713 0.00021 0.00000 0.00184 0.00184 1.94897 A9 1.95425 -0.00022 0.00000 -0.00176 -0.00176 1.95248 A10 1.86146 0.00032 0.00000 0.00344 0.00344 1.86490 A11 1.87607 -0.00032 0.00000 -0.00342 -0.00342 1.87265 A12 1.86904 0.00001 0.00000 -0.00004 -0.00004 1.86900 D1 2.03330 -0.00090 0.00000 0.00000 0.00000 2.03331 D2 -2.16736 -0.00034 0.00000 0.00563 0.00563 -2.16173 D3 -0.07283 -0.00034 0.00000 0.00564 0.00564 -0.06719 D4 -2.16736 -0.00034 0.00000 0.00563 0.00563 -2.16173 D5 -0.08484 0.00021 0.00000 0.01126 0.01127 -0.07358 D6 2.00968 0.00021 0.00000 0.01127 0.01127 2.02096 D7 -0.07283 -0.00034 0.00000 0.00564 0.00564 -0.06719 D8 2.00969 0.00021 0.00000 0.01127 0.01127 2.02096 D9 -2.17897 0.00022 0.00000 0.01128 0.01128 -2.16769 Item Value Threshold Converged? Maximum Force 0.000130 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.008732 0.001800 NO RMS Displacement 0.003861 0.001200 NO Predicted change in Energy=-3.934167D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.178973 -0.859624 0.443808 2 6 0 0.000606 0.001533 1.090028 3 6 0 1.433040 -0.001532 1.662620 4 1 0 2.008592 0.859625 1.318250 5 1 0 -0.750044 -0.034981 1.881793 6 1 0 -0.199307 0.897438 0.499720 7 1 0 1.431067 0.034980 2.753658 8 1 0 1.984780 -0.897437 1.372774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091531 0.000000 3 C 2.195543 1.542640 0.000000 4 H 2.916489 2.195545 1.091532 0.000000 5 H 1.753272 1.091650 2.194314 2.954315 0.000000 6 H 1.758069 1.091363 2.196598 2.355046 1.755803 7 H 2.954311 2.194312 1.091651 1.753274 2.349955 8 H 2.355044 2.196597 1.091364 1.758069 2.912421 6 7 8 6 H 0.000000 7 H 2.912421 0.000000 8 H 2.958722 1.755802 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.3377476 19.6329629 19.6197510 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0443617308 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.67D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000577 -0.000685 0.001444 Rot= 1.000000 0.000057 0.000000 -0.000143 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8541638413 A.U. after 5 cycles NFock= 5 Conv=0.71D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000211443 0.000350623 -0.000526518 2 6 -0.000210695 -0.000536348 0.000526389 3 6 -0.000210245 0.000536350 0.000526669 4 1 0.000209773 -0.000350638 -0.000527053 5 1 -0.000000089 0.000000551 0.000000590 6 1 0.000001074 0.000000460 -0.000000051 7 1 -0.000000511 -0.000000522 0.000000576 8 1 -0.000000750 -0.000000476 -0.000000602 ------------------------------------------------------------------- Cartesian Forces: Max 0.000536350 RMS 0.000296367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000527724 RMS 0.000155197 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 234 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.94D-06 DEPred=-3.93D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.64D-02 DXNew= 5.0454D-01 7.9116D-02 Trust test= 1.00D+00 RLast= 2.64D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01116 0.05270 0.05287 0.05311 0.15967 Eigenvalues --- 0.16000 0.16000 0.16000 0.16084 0.16627 Eigenvalues --- 0.28291 0.34628 0.34636 0.34636 0.34636 Eigenvalues --- 0.34645 0.355461000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.11571312D-02 Quartic linear search produced a step of 0.00180. Iteration 1 RMS(Cart)= 0.00000870 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06270 0.00000 -0.00000 0.00000 0.00000 2.06270 R2 2.91517 -0.00000 0.00000 -0.00001 -0.00001 2.91516 R3 2.06292 0.00000 -0.00000 0.00000 0.00000 2.06292 R4 2.06238 0.00000 0.00000 0.00000 0.00000 2.06238 R5 2.06270 0.00000 -0.00000 0.00000 0.00000 2.06270 R6 2.06292 0.00000 -0.00000 0.00000 0.00000 2.06292 R7 2.06238 0.00000 0.00000 0.00000 0.00000 2.06238 A1 1.95082 -0.00000 -0.00000 -0.00000 -0.00000 1.95082 A2 1.86490 0.00018 0.00001 0.00000 0.00001 1.86490 A3 1.87265 -0.00017 -0.00001 0.00001 0.00000 1.87265 A4 1.94897 0.00009 0.00000 -0.00000 0.00000 1.94897 A5 1.95248 -0.00010 -0.00000 -0.00001 -0.00001 1.95247 A6 1.86900 0.00000 -0.00000 0.00000 0.00000 1.86900 A7 1.95083 -0.00000 -0.00000 -0.00000 -0.00000 1.95083 A8 1.94897 0.00009 0.00000 -0.00000 0.00000 1.94897 A9 1.95248 -0.00010 -0.00000 -0.00001 -0.00001 1.95247 A10 1.86490 0.00018 0.00001 0.00000 0.00001 1.86491 A11 1.87265 -0.00017 -0.00001 0.00001 0.00000 1.87265 A12 1.86900 0.00000 -0.00000 0.00000 0.00000 1.86900 D1 2.03331 -0.00053 0.00000 0.00000 0.00000 2.03331 D2 -2.16173 -0.00024 0.00001 0.00000 0.00001 -2.16171 D3 -0.06719 -0.00024 0.00001 -0.00000 0.00001 -0.06718 D4 -2.16173 -0.00024 0.00001 0.00000 0.00001 -2.16172 D5 -0.07358 0.00005 0.00002 0.00000 0.00002 -0.07355 D6 2.02096 0.00005 0.00002 -0.00000 0.00002 2.02098 D7 -0.06719 -0.00024 0.00001 -0.00000 0.00001 -0.06719 D8 2.02096 0.00005 0.00002 -0.00000 0.00002 2.02098 D9 -2.16769 0.00005 0.00002 -0.00000 0.00002 -2.16768 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000021 0.001800 YES RMS Displacement 0.000009 0.001200 YES Predicted change in Energy=-1.517270D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0915 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5426 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0917 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0914 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0915 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0917 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0914 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.774 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.8507 -DE/DX = 0.0002 ! ! A3 A(1,2,6) 107.2947 -DE/DX = -0.0002 ! ! A4 A(3,2,5) 111.6679 -DE/DX = 0.0001 ! ! A5 A(3,2,6) 111.8691 -DE/DX = -0.0001 ! ! A6 A(5,2,6) 107.0858 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.7741 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.6678 -DE/DX = 0.0001 ! ! A9 A(2,3,8) 111.8691 -DE/DX = -0.0001 ! ! A10 A(4,3,7) 106.8508 -DE/DX = 0.0002 ! ! A11 A(4,3,8) 107.2947 -DE/DX = -0.0002 ! ! A12 A(7,3,8) 107.0858 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 116.4998 -DE/DX = -0.0005 ! ! D2 D(1,2,3,7) -123.8578 -DE/DX = -0.0002 ! ! D3 D(1,2,3,8) -3.8499 -DE/DX = -0.0002 ! ! D4 D(5,2,3,4) -123.858 -DE/DX = -0.0002 ! ! D5 D(5,2,3,7) -4.2156 -DE/DX = 0.0001 ! ! D6 D(5,2,3,8) 115.7923 -DE/DX = 0.0001 ! ! D7 D(6,2,3,4) -3.8499 -DE/DX = -0.0002 ! ! D8 D(6,2,3,7) 115.7925 -DE/DX = 0.0001 ! ! D9 D(6,2,3,8) -124.1996 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00081192 RMS(Int)= 0.00126402 Iteration 2 RMS(Cart)= 0.00000117 RMS(Int)= 0.00126402 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126402 Iteration 1 RMS(Cart)= 0.00047667 RMS(Int)= 0.00074186 Iteration 2 RMS(Cart)= 0.00027988 RMS(Int)= 0.00082691 Iteration 3 RMS(Cart)= 0.00016432 RMS(Int)= 0.00094149 Iteration 4 RMS(Cart)= 0.00009647 RMS(Int)= 0.00102382 Iteration 5 RMS(Cart)= 0.00005663 RMS(Int)= 0.00107608 Iteration 6 RMS(Cart)= 0.00003325 RMS(Int)= 0.00110791 Iteration 7 RMS(Cart)= 0.00001952 RMS(Int)= 0.00112695 Iteration 8 RMS(Cart)= 0.00001146 RMS(Int)= 0.00113825 Iteration 9 RMS(Cart)= 0.00000673 RMS(Int)= 0.00114492 Iteration 10 RMS(Cart)= 0.00000395 RMS(Int)= 0.00114884 Iteration 11 RMS(Cart)= 0.00000232 RMS(Int)= 0.00115116 Iteration 12 RMS(Cart)= 0.00000136 RMS(Int)= 0.00115251 Iteration 13 RMS(Cart)= 0.00000080 RMS(Int)= 0.00115331 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.180563 -0.860984 0.445868 2 6 0 0.001078 0.002159 1.088857 3 6 0 1.433506 -0.002158 1.661446 4 1 0 2.008324 0.860984 1.320839 5 1 0 -0.748355 -0.034461 1.881770 6 1 0 -0.199868 0.898038 0.498858 7 1 0 1.429860 0.034461 2.752477 8 1 0 1.985780 -0.898037 1.372536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091533 0.000000 3 C 2.195548 1.542636 0.000000 4 H 2.919243 2.195549 1.091533 0.000000 5 H 1.751383 1.091651 2.193194 2.952244 0.000000 6 H 1.759926 1.091364 2.197697 2.356510 1.755801 7 H 2.952241 2.193193 1.091651 1.751385 2.346806 8 H 2.356507 2.197696 1.091364 1.759926 2.912143 6 7 8 6 H 0.000000 7 H 2.912143 0.000000 8 H 2.960786 1.755801 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.3380953 19.6382638 19.6146264 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0444347088 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.67D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000492 0.000579 -0.001231 Rot= 1.000000 -0.000048 -0.000000 0.000121 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8541495489 A.U. after 6 cycles NFock= 6 Conv=0.31D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000304156 0.000518605 -0.000793911 2 6 -0.000348548 -0.000903073 0.000855386 3 6 -0.000337180 0.000903080 0.000860044 4 1 0.000326928 -0.000518627 -0.000784685 5 1 -0.000058031 0.000165463 0.000043290 6 1 0.000094737 -0.000138485 -0.000108126 7 1 0.000012033 -0.000165438 0.000071457 8 1 0.000005905 0.000138475 -0.000143455 ------------------------------------------------------------------- Cartesian Forces: Max 0.000903080 RMS 0.000477225 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000825918 RMS 0.000251171 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 235 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01116 0.05253 0.05287 0.05327 0.15969 Eigenvalues --- 0.16000 0.16000 0.16000 0.16084 0.16627 Eigenvalues --- 0.28291 0.34628 0.34636 0.34636 0.34636 Eigenvalues --- 0.34645 0.355461000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.88137406D-06 EMin= 1.11573633D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00386505 RMS(Int)= 0.00001198 Iteration 2 RMS(Cart)= 0.00001134 RMS(Int)= 0.00000242 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000242 Iteration 1 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000073 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06270 0.00001 0.00000 -0.00001 -0.00001 2.06268 R2 2.91516 0.00001 0.00000 0.00008 0.00008 2.91524 R3 2.06292 0.00007 0.00000 -0.00004 -0.00004 2.06288 R4 2.06238 -0.00007 0.00000 0.00003 0.00003 2.06241 R5 2.06270 0.00001 0.00000 -0.00001 -0.00001 2.06269 R6 2.06292 0.00007 0.00000 -0.00004 -0.00004 2.06288 R7 2.06238 -0.00007 0.00000 0.00003 0.00003 2.06241 A1 1.95083 0.00002 0.00000 -0.00000 -0.00001 1.95083 A2 1.86199 0.00029 0.00000 0.00345 0.00344 1.86543 A3 1.87552 -0.00030 0.00000 -0.00342 -0.00342 1.87209 A4 1.94741 0.00019 0.00000 0.00184 0.00183 1.94924 A5 1.95404 -0.00021 0.00000 -0.00177 -0.00177 1.95227 A6 1.86900 0.00001 0.00000 -0.00004 -0.00004 1.86896 A7 1.95084 0.00002 0.00000 -0.00000 -0.00001 1.95083 A8 1.94741 0.00019 0.00000 0.00184 0.00183 1.94924 A9 1.95403 -0.00021 0.00000 -0.00177 -0.00177 1.95226 A10 1.86199 0.00029 0.00000 0.00345 0.00344 1.86544 A11 1.87552 -0.00030 0.00000 -0.00342 -0.00342 1.87209 A12 1.86900 0.00001 0.00000 -0.00004 -0.00004 1.86896 D1 2.04203 -0.00083 0.00000 0.00000 0.00000 2.04203 D2 -2.15776 -0.00031 0.00000 0.00564 0.00564 -2.15212 D3 -0.06325 -0.00031 0.00000 0.00565 0.00565 -0.05760 D4 -2.15777 -0.00031 0.00000 0.00564 0.00564 -2.15213 D5 -0.07438 0.00020 0.00000 0.01128 0.01128 -0.06310 D6 2.02014 0.00021 0.00000 0.01129 0.01129 2.03142 D7 -0.06325 -0.00031 0.00000 0.00565 0.00565 -0.05761 D8 2.02014 0.00021 0.00000 0.01129 0.01129 2.03142 D9 -2.16853 0.00021 0.00000 0.01129 0.01129 -2.15724 Item Value Threshold Converged? Maximum Force 0.000130 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.008751 0.001800 NO RMS Displacement 0.003866 0.001200 NO Predicted change in Energy=-3.938414D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.180366 -0.862105 0.447553 2 6 0 0.000504 0.001424 1.090230 3 6 0 1.432975 -0.001422 1.662837 4 1 0 2.007020 0.862105 1.321923 5 1 0 -0.750398 -0.029830 1.881949 6 1 0 -0.197579 0.894875 0.495569 7 1 0 1.431216 0.029831 2.754016 8 1 0 1.986389 -0.894875 1.368576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091526 0.000000 3 C 2.195577 1.542680 0.000000 4 H 2.919261 2.195578 1.091526 0.000000 5 H 1.753599 1.091628 2.194524 2.951701 0.000000 6 H 1.757721 1.091382 2.196490 2.354611 1.755773 7 H 2.951697 2.194523 1.091628 1.753602 2.350213 8 H 2.354609 2.196490 1.091382 1.757721 2.915795 6 7 8 6 H 0.000000 7 H 2.915795 0.000000 8 H 2.955514 1.755774 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.3393856 19.6310928 19.6198041 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0439132455 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.67D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000580 -0.000681 0.001451 Rot= 1.000000 0.000057 0.000000 -0.000142 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8541534908 A.U. after 5 cycles NFock= 5 Conv=0.72D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000182042 0.000299031 -0.000453558 2 6 -0.000181131 -0.000457792 0.000453466 3 6 -0.000181394 0.000457795 0.000453461 4 1 0.000180778 -0.000299043 -0.000453929 5 1 -0.000000116 0.000000547 0.000000563 6 1 0.000001023 0.000000459 -0.000000025 7 1 -0.000000471 -0.000000523 0.000000574 8 1 -0.000000730 -0.000000474 -0.000000552 ------------------------------------------------------------------- Cartesian Forces: Max 0.000457795 RMS 0.000254342 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000453351 RMS 0.000133325 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 235 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.94D-06 DEPred=-3.94D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.64D-02 DXNew= 5.0454D-01 7.9203D-02 Trust test= 1.00D+00 RLast= 2.64D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01115 0.05272 0.05287 0.05307 0.15967 Eigenvalues --- 0.16000 0.16000 0.16000 0.16083 0.16625 Eigenvalues --- 0.28291 0.34628 0.34636 0.34636 0.34636 Eigenvalues --- 0.34645 0.355451000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.11464907D-02 Quartic linear search produced a step of 0.00176. Iteration 1 RMS(Cart)= 0.00000843 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06268 0.00000 -0.00000 0.00000 0.00000 2.06269 R2 2.91524 -0.00000 0.00000 -0.00001 -0.00001 2.91523 R3 2.06288 0.00000 -0.00000 0.00000 0.00000 2.06288 R4 2.06241 0.00000 0.00000 0.00000 0.00000 2.06241 R5 2.06269 0.00000 -0.00000 0.00000 0.00000 2.06269 R6 2.06288 0.00000 -0.00000 0.00000 0.00000 2.06288 R7 2.06241 0.00000 0.00000 0.00000 0.00000 2.06241 A1 1.95083 -0.00000 -0.00000 0.00000 0.00000 1.95083 A2 1.86543 0.00015 0.00001 0.00000 0.00001 1.86544 A3 1.87209 -0.00015 -0.00001 0.00001 0.00000 1.87209 A4 1.94924 0.00008 0.00000 -0.00000 0.00000 1.94924 A5 1.95227 -0.00008 -0.00000 -0.00001 -0.00001 1.95226 A6 1.86896 0.00000 -0.00000 0.00000 0.00000 1.86896 A7 1.95083 -0.00000 -0.00000 0.00000 0.00000 1.95083 A8 1.94924 0.00008 0.00000 -0.00000 0.00000 1.94924 A9 1.95226 -0.00008 -0.00000 -0.00001 -0.00001 1.95225 A10 1.86544 0.00015 0.00001 0.00000 0.00001 1.86545 A11 1.87209 -0.00015 -0.00001 0.00001 0.00000 1.87209 A12 1.86896 0.00000 -0.00000 0.00000 0.00000 1.86896 D1 2.04203 -0.00045 0.00000 0.00000 0.00000 2.04203 D2 -2.15212 -0.00020 0.00001 0.00000 0.00001 -2.15211 D3 -0.05760 -0.00020 0.00001 -0.00000 0.00001 -0.05760 D4 -2.15213 -0.00020 0.00001 0.00000 0.00001 -2.15211 D5 -0.06310 0.00004 0.00002 0.00000 0.00002 -0.06307 D6 2.03142 0.00004 0.00002 -0.00000 0.00002 2.03144 D7 -0.05761 -0.00020 0.00001 -0.00000 0.00001 -0.05760 D8 2.03142 0.00004 0.00002 -0.00000 0.00002 2.03144 D9 -2.15724 0.00004 0.00002 -0.00001 0.00001 -2.15723 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000020 0.001800 YES RMS Displacement 0.000008 0.001200 YES Predicted change in Energy=-1.297562D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0915 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5427 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0916 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0914 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0915 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0916 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0914 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.7742 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.8815 -DE/DX = 0.0002 ! ! A3 A(1,2,6) 107.263 -DE/DX = -0.0001 ! ! A4 A(3,2,5) 111.6834 -DE/DX = 0.0001 ! ! A5 A(3,2,6) 111.8566 -DE/DX = -0.0001 ! ! A6 A(5,2,6) 107.0835 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.7743 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.6833 -DE/DX = 0.0001 ! ! A9 A(2,3,8) 111.8565 -DE/DX = -0.0001 ! ! A10 A(4,3,7) 106.8817 -DE/DX = 0.0002 ! ! A11 A(4,3,8) 107.2629 -DE/DX = -0.0001 ! ! A12 A(7,3,8) 107.0835 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 116.9998 -DE/DX = -0.0005 ! ! D2 D(1,2,3,7) -123.3076 -DE/DX = -0.0002 ! ! D3 D(1,2,3,8) -3.3005 -DE/DX = -0.0002 ! ! D4 D(5,2,3,4) -123.3078 -DE/DX = -0.0002 ! ! D5 D(5,2,3,7) -3.6153 -DE/DX = 0.0 ! ! D6 D(5,2,3,8) 116.3919 -DE/DX = 0.0 ! ! D7 D(6,2,3,4) -3.3006 -DE/DX = -0.0002 ! ! D8 D(6,2,3,7) 116.392 -DE/DX = 0.0 ! ! D9 D(6,2,3,8) -123.6009 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00081260 RMS(Int)= 0.00126402 Iteration 2 RMS(Cart)= 0.00000117 RMS(Int)= 0.00126401 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126401 Iteration 1 RMS(Cart)= 0.00047706 RMS(Int)= 0.00074186 Iteration 2 RMS(Cart)= 0.00028011 RMS(Int)= 0.00082690 Iteration 3 RMS(Cart)= 0.00016445 RMS(Int)= 0.00094148 Iteration 4 RMS(Cart)= 0.00009655 RMS(Int)= 0.00102381 Iteration 5 RMS(Cart)= 0.00005668 RMS(Int)= 0.00107607 Iteration 6 RMS(Cart)= 0.00003327 RMS(Int)= 0.00110789 Iteration 7 RMS(Cart)= 0.00001953 RMS(Int)= 0.00112693 Iteration 8 RMS(Cart)= 0.00001147 RMS(Int)= 0.00113823 Iteration 9 RMS(Cart)= 0.00000673 RMS(Int)= 0.00114490 Iteration 10 RMS(Cart)= 0.00000395 RMS(Int)= 0.00114883 Iteration 11 RMS(Cart)= 0.00000232 RMS(Int)= 0.00115114 Iteration 12 RMS(Cart)= 0.00000136 RMS(Int)= 0.00115250 Iteration 13 RMS(Cart)= 0.00000080 RMS(Int)= 0.00115330 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.181955 -0.863456 0.449621 2 6 0 0.000977 0.002045 1.089055 3 6 0 1.433442 -0.002044 1.661659 4 1 0 2.006746 0.863456 1.324517 5 1 0 -0.748705 -0.029315 1.881927 6 1 0 -0.198146 0.895471 0.494703 7 1 0 1.430005 0.029315 2.752832 8 1 0 1.987397 -0.895471 1.368339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091527 0.000000 3 C 2.195581 1.542676 0.000000 4 H 2.922000 2.195582 1.091528 0.000000 5 H 1.751712 1.091628 2.193405 2.949620 0.000000 6 H 1.759579 1.091382 2.197590 2.356092 1.755772 7 H 2.949617 2.193404 1.091629 1.751715 2.347060 8 H 2.356090 2.197590 1.091382 1.759579 2.915519 6 7 8 6 H 0.000000 7 H 2.915519 0.000000 8 H 2.957586 1.755772 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.3396858 19.6363692 19.6147017 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0439821910 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.67D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000494 0.000575 -0.001235 Rot= 1.000000 -0.000048 -0.000000 0.000120 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8541407708 A.U. after 6 cycles NFock= 6 Conv=0.31D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000275425 0.000465981 -0.000721360 2 6 -0.000318884 -0.000821040 0.000783561 3 6 -0.000309156 0.000821048 0.000787561 4 1 0.000297726 -0.000466003 -0.000712315 5 1 -0.000057481 0.000165701 0.000042558 6 1 0.000094315 -0.000139228 -0.000107694 7 1 0.000012142 -0.000165679 0.000070547 8 1 0.000005913 0.000139221 -0.000142857 ------------------------------------------------------------------- Cartesian Forces: Max 0.000821048 RMS 0.000435465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000751434 RMS 0.000230034 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 236 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01115 0.05256 0.05287 0.05324 0.15968 Eigenvalues --- 0.16000 0.16000 0.16000 0.16083 0.16625 Eigenvalues --- 0.28291 0.34628 0.34636 0.34636 0.34636 Eigenvalues --- 0.34645 0.355451000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.88774156D-06 EMin= 1.11467826D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00386970 RMS(Int)= 0.00001201 Iteration 2 RMS(Cart)= 0.00001136 RMS(Int)= 0.00000242 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000242 Iteration 1 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000073 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06269 0.00001 0.00000 -0.00001 -0.00001 2.06268 R2 2.91523 0.00001 0.00000 0.00007 0.00007 2.91531 R3 2.06288 0.00007 0.00000 -0.00004 -0.00004 2.06284 R4 2.06241 -0.00007 0.00000 0.00003 0.00003 2.06245 R5 2.06269 0.00001 0.00000 -0.00001 -0.00001 2.06268 R6 2.06288 0.00007 0.00000 -0.00004 -0.00004 2.06284 R7 2.06241 -0.00007 0.00000 0.00003 0.00003 2.06245 A1 1.95084 0.00002 0.00000 -0.00000 -0.00001 1.95083 A2 1.86253 0.00027 0.00000 0.00345 0.00345 1.86598 A3 1.87496 -0.00028 0.00000 -0.00342 -0.00343 1.87154 A4 1.94768 0.00018 0.00000 0.00184 0.00183 1.94951 A5 1.95382 -0.00019 0.00000 -0.00177 -0.00178 1.95204 A6 1.86896 0.00001 0.00000 -0.00003 -0.00003 1.86892 A7 1.95084 0.00002 0.00000 -0.00000 -0.00001 1.95083 A8 1.94768 0.00018 0.00000 0.00184 0.00183 1.94951 A9 1.95382 -0.00019 0.00000 -0.00177 -0.00178 1.95204 A10 1.86254 0.00027 0.00000 0.00345 0.00345 1.86598 A11 1.87496 -0.00028 0.00000 -0.00342 -0.00343 1.87154 A12 1.86896 0.00001 0.00000 -0.00003 -0.00003 1.86892 D1 2.05076 -0.00075 0.00000 0.00000 0.00000 2.05076 D2 -2.14816 -0.00028 0.00000 0.00565 0.00565 -2.14252 D3 -0.05366 -0.00027 0.00000 0.00565 0.00565 -0.04801 D4 -2.14817 -0.00028 0.00000 0.00565 0.00565 -2.14252 D5 -0.06390 0.00020 0.00000 0.01129 0.01129 -0.05261 D6 2.03060 0.00020 0.00000 0.01130 0.01130 2.04190 D7 -0.05366 -0.00027 0.00000 0.00565 0.00565 -0.04801 D8 2.03060 0.00020 0.00000 0.01130 0.01130 2.04190 D9 -2.15808 0.00020 0.00000 0.01130 0.01130 -2.14678 Item Value Threshold Converged? Maximum Force 0.000131 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.008769 0.001800 NO RMS Displacement 0.003871 0.001200 NO Predicted change in Energy=-3.941976D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.181759 -0.864570 0.451311 2 6 0 0.000404 0.001314 1.090434 3 6 0 1.432906 -0.001313 1.663054 4 1 0 2.005439 0.864570 1.325606 5 1 0 -0.750741 -0.024675 1.882084 6 1 0 -0.195846 0.892288 0.491430 7 1 0 1.431372 0.024675 2.754349 8 1 0 1.987987 -0.892288 1.364383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091521 0.000000 3 C 2.195604 1.542713 0.000000 4 H 2.922012 2.195606 1.091521 0.000000 5 H 1.753932 1.091605 2.194729 2.949060 0.000000 6 H 1.757373 1.091400 2.196374 2.354204 1.755747 7 H 2.949056 2.194727 1.091606 1.753934 2.350510 8 H 2.354202 2.196374 1.091401 1.757373 2.919143 6 7 8 6 H 0.000000 7 H 2.919142 0.000000 8 H 2.952268 1.755747 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.3407705 19.6293649 19.6199907 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0435326435 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.67D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000582 -0.000676 0.001457 Rot= 1.000000 0.000056 0.000000 -0.000141 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8541447160 A.U. after 5 cycles NFock= 5 Conv=0.74D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000152323 0.000247855 -0.000379761 2 6 -0.000151258 -0.000379875 0.000379705 3 6 -0.000152188 0.000379878 0.000379432 4 1 0.000151436 -0.000247864 -0.000379981 5 1 -0.000000144 0.000000541 0.000000536 6 1 0.000000971 0.000000458 0.000000001 7 1 -0.000000430 -0.000000522 0.000000571 8 1 -0.000000710 -0.000000471 -0.000000502 ------------------------------------------------------------------- Cartesian Forces: Max 0.000379981 RMS 0.000212172 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000378554 RMS 0.000111328 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 236 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.95D-06 DEPred=-3.94D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.64D-02 DXNew= 5.0454D-01 7.9279D-02 Trust test= 1.00D+00 RLast= 2.64D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01114 0.05275 0.05287 0.05304 0.15966 Eigenvalues --- 0.16000 0.16000 0.16000 0.16083 0.16623 Eigenvalues --- 0.28291 0.34628 0.34636 0.34636 0.34636 Eigenvalues --- 0.34645 0.355441000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.11368378D-02 Quartic linear search produced a step of 0.00172. Iteration 1 RMS(Cart)= 0.00000817 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06268 0.00000 -0.00000 0.00000 0.00000 2.06268 R2 2.91531 -0.00000 0.00000 -0.00001 -0.00001 2.91530 R3 2.06284 0.00000 -0.00000 0.00000 0.00000 2.06284 R4 2.06245 0.00000 0.00000 0.00000 0.00000 2.06245 R5 2.06268 0.00000 -0.00000 0.00000 0.00000 2.06268 R6 2.06284 0.00000 -0.00000 0.00000 0.00000 2.06284 R7 2.06245 0.00000 0.00000 0.00000 0.00000 2.06245 A1 1.95083 -0.00000 -0.00000 0.00000 0.00000 1.95083 A2 1.86598 0.00013 0.00001 0.00000 0.00001 1.86599 A3 1.87154 -0.00012 -0.00001 0.00001 0.00000 1.87154 A4 1.94951 0.00007 0.00000 -0.00000 0.00000 1.94951 A5 1.95204 -0.00007 -0.00000 -0.00001 -0.00001 1.95203 A6 1.86892 0.00000 -0.00000 0.00000 0.00000 1.86892 A7 1.95083 -0.00000 -0.00000 0.00000 0.00000 1.95083 A8 1.94951 0.00007 0.00000 -0.00000 0.00000 1.94951 A9 1.95204 -0.00007 -0.00000 -0.00001 -0.00001 1.95203 A10 1.86598 0.00013 0.00001 0.00000 0.00001 1.86599 A11 1.87154 -0.00012 -0.00001 0.00001 0.00000 1.87154 A12 1.86892 0.00000 -0.00000 0.00000 0.00000 1.86893 D1 2.05076 -0.00038 0.00000 0.00000 0.00000 2.05076 D2 -2.14252 -0.00017 0.00001 0.00000 0.00001 -2.14250 D3 -0.04801 -0.00017 0.00001 -0.00000 0.00001 -0.04800 D4 -2.14252 -0.00017 0.00001 0.00000 0.00001 -2.14251 D5 -0.05261 0.00004 0.00002 0.00001 0.00002 -0.05258 D6 2.04190 0.00004 0.00002 -0.00000 0.00002 2.04191 D7 -0.04801 -0.00017 0.00001 -0.00000 0.00001 -0.04801 D8 2.04190 0.00004 0.00002 -0.00000 0.00002 2.04192 D9 -2.14678 0.00004 0.00002 -0.00001 0.00001 -2.14677 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000020 0.001800 YES RMS Displacement 0.000008 0.001200 YES Predicted change in Energy=-1.076629D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0915 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5427 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0916 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0914 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0915 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0916 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0914 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.7744 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.9127 -DE/DX = 0.0001 ! ! A3 A(1,2,6) 107.2312 -DE/DX = -0.0001 ! ! A4 A(3,2,5) 111.6988 -DE/DX = 0.0001 ! ! A5 A(3,2,6) 111.8437 -DE/DX = -0.0001 ! ! A6 A(5,2,6) 107.0815 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.7745 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.6987 -DE/DX = 0.0001 ! ! A9 A(2,3,8) 111.8437 -DE/DX = -0.0001 ! ! A10 A(4,3,7) 106.9129 -DE/DX = 0.0001 ! ! A11 A(4,3,8) 107.2312 -DE/DX = -0.0001 ! ! A12 A(7,3,8) 107.0815 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 117.4998 -DE/DX = -0.0004 ! ! D2 D(1,2,3,7) -122.7571 -DE/DX = -0.0002 ! ! D3 D(1,2,3,8) -2.7509 -DE/DX = -0.0002 ! ! D4 D(5,2,3,4) -122.7573 -DE/DX = -0.0002 ! ! D5 D(5,2,3,7) -3.0142 -DE/DX = 0.0 ! ! D6 D(5,2,3,8) 116.992 -DE/DX = 0.0 ! ! D7 D(6,2,3,4) -2.7509 -DE/DX = -0.0002 ! ! D8 D(6,2,3,7) 116.9921 -DE/DX = 0.0 ! ! D9 D(6,2,3,8) -123.0016 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00081328 RMS(Int)= 0.00126401 Iteration 2 RMS(Cart)= 0.00000116 RMS(Int)= 0.00126401 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126401 Iteration 1 RMS(Cart)= 0.00047746 RMS(Int)= 0.00074185 Iteration 2 RMS(Cart)= 0.00028034 RMS(Int)= 0.00082690 Iteration 3 RMS(Cart)= 0.00016459 RMS(Int)= 0.00094148 Iteration 4 RMS(Cart)= 0.00009662 RMS(Int)= 0.00102380 Iteration 5 RMS(Cart)= 0.00005672 RMS(Int)= 0.00107605 Iteration 6 RMS(Cart)= 0.00003330 RMS(Int)= 0.00110788 Iteration 7 RMS(Cart)= 0.00001955 RMS(Int)= 0.00112692 Iteration 8 RMS(Cart)= 0.00001148 RMS(Int)= 0.00113822 Iteration 9 RMS(Cart)= 0.00000674 RMS(Int)= 0.00114489 Iteration 10 RMS(Cart)= 0.00000395 RMS(Int)= 0.00114882 Iteration 11 RMS(Cart)= 0.00000232 RMS(Int)= 0.00115113 Iteration 12 RMS(Cart)= 0.00000136 RMS(Int)= 0.00115249 Iteration 13 RMS(Cart)= 0.00000080 RMS(Int)= 0.00115328 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.183347 -0.865911 0.453386 2 6 0 0.000878 0.001931 1.089256 3 6 0 1.433375 -0.001930 1.661873 4 1 0 2.005160 0.865912 1.328204 5 1 0 -0.749043 -0.024164 1.882062 6 1 0 -0.196420 0.892881 0.490559 7 1 0 1.430157 0.024164 2.753163 8 1 0 1.989003 -0.892880 1.364147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091522 0.000000 3 C 2.195608 1.542709 0.000000 4 H 2.924736 2.195610 1.091523 0.000000 5 H 1.752046 1.091606 2.193610 2.946969 0.000000 6 H 1.759233 1.091401 2.197474 2.355701 1.755745 7 H 2.946966 2.193609 1.091606 1.752049 2.347353 8 H 2.355699 2.197474 1.091401 1.759233 2.918870 6 7 8 6 H 0.000000 7 H 2.918869 0.000000 8 H 2.954348 1.755746 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.3410229 19.6346165 19.6149108 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0435974727 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.67D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000495 0.000571 -0.001238 Rot= 1.000000 -0.000048 -0.000000 0.000119 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8541335774 A.U. after 6 cycles NFock= 6 Conv=0.31D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000246379 0.000413777 -0.000647972 2 6 -0.000288903 -0.000739641 0.000710882 3 6 -0.000280773 0.000739648 0.000714241 4 1 0.000268175 -0.000413798 -0.000639121 5 1 -0.000056928 0.000165927 0.000041828 6 1 0.000093887 -0.000139968 -0.000107249 7 1 0.000012247 -0.000165909 0.000069636 8 1 0.000005916 0.000139963 -0.000142245 ------------------------------------------------------------------- Cartesian Forces: Max 0.000739648 RMS 0.000393709 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000676529 RMS 0.000208938 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 237 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01114 0.05258 0.05287 0.05321 0.15968 Eigenvalues --- 0.16000 0.16000 0.16000 0.16083 0.16623 Eigenvalues --- 0.28291 0.34628 0.34636 0.34636 0.34636 Eigenvalues --- 0.34645 0.355441000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.89271746D-06 EMin= 1.11371889D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00387385 RMS(Int)= 0.00001204 Iteration 2 RMS(Cart)= 0.00001138 RMS(Int)= 0.00000243 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000243 Iteration 1 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000073 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06268 0.00001 0.00000 -0.00001 -0.00001 2.06267 R2 2.91530 0.00001 0.00000 0.00006 0.00006 2.91536 R3 2.06284 0.00007 0.00000 -0.00004 -0.00004 2.06279 R4 2.06245 -0.00007 0.00000 0.00004 0.00004 2.06248 R5 2.06268 0.00001 0.00000 -0.00001 -0.00001 2.06267 R6 2.06284 0.00007 0.00000 -0.00004 -0.00004 2.06279 R7 2.06245 -0.00007 0.00000 0.00004 0.00004 2.06248 A1 1.95084 0.00002 0.00000 -0.00000 -0.00001 1.95083 A2 1.86308 0.00024 0.00000 0.00346 0.00345 1.86653 A3 1.87441 -0.00025 0.00000 -0.00342 -0.00343 1.87098 A4 1.94795 0.00017 0.00000 0.00183 0.00183 1.94978 A5 1.95359 -0.00018 0.00000 -0.00178 -0.00178 1.95181 A6 1.86892 0.00001 0.00000 -0.00003 -0.00003 1.86889 A7 1.95084 0.00002 0.00000 -0.00000 -0.00001 1.95083 A8 1.94795 0.00017 0.00000 0.00183 0.00183 1.94978 A9 1.95359 -0.00018 0.00000 -0.00178 -0.00178 1.95181 A10 1.86308 0.00024 0.00000 0.00346 0.00345 1.86653 A11 1.87441 -0.00025 0.00000 -0.00342 -0.00343 1.87098 A12 1.86892 0.00001 0.00000 -0.00003 -0.00003 1.86889 D1 2.05948 -0.00068 0.00000 0.00000 0.00000 2.05949 D2 -2.13856 -0.00024 0.00000 0.00565 0.00565 -2.13290 D3 -0.04407 -0.00024 0.00000 0.00565 0.00565 -0.03842 D4 -2.13856 -0.00024 0.00000 0.00565 0.00565 -2.13290 D5 -0.05341 0.00019 0.00000 0.01130 0.01131 -0.04211 D6 2.04107 0.00019 0.00000 0.01131 0.01131 2.05238 D7 -0.04407 -0.00024 0.00000 0.00565 0.00565 -0.03842 D8 2.04108 0.00019 0.00000 0.01131 0.01131 2.05238 D9 -2.14762 0.00020 0.00000 0.01131 0.01131 -2.13632 Item Value Threshold Converged? Maximum Force 0.000131 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.008786 0.001800 NO RMS Displacement 0.003875 0.001200 NO Predicted change in Energy=-3.944844D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.183152 -0.867019 0.455082 2 6 0 0.000305 0.001205 1.090643 3 6 0 1.432834 -0.001204 1.663273 4 1 0 2.003849 0.867019 1.329298 5 1 0 -0.751072 -0.019515 1.882197 6 1 0 -0.194109 0.889677 0.487305 7 1 0 1.431533 0.019515 2.754659 8 1 0 1.989572 -0.889677 1.360196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091516 0.000000 3 C 2.195626 1.542740 0.000000 4 H 2.924743 2.195627 1.091517 0.000000 5 H 1.754268 1.091584 2.194927 2.946392 0.000000 6 H 1.757026 1.091420 2.196249 2.353823 1.755723 7 H 2.946389 2.194926 1.091584 1.754270 2.350846 8 H 2.353822 2.196249 1.091420 1.757026 2.922464 6 7 8 6 H 0.000000 7 H 2.922463 0.000000 8 H 2.948983 1.755724 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.3419008 19.6277814 19.6203106 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0432204179 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.67D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000584 -0.000672 0.001462 Rot= 1.000000 0.000056 0.000000 -0.000140 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8541375251 A.U. after 5 cycles NFock= 5 Conv=0.76D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000122314 0.000197149 -0.000305198 2 6 -0.000121104 -0.000302676 0.000305173 3 6 -0.000122656 0.000302679 0.000304651 4 1 0.000121775 -0.000197156 -0.000305277 5 1 -0.000000171 0.000000534 0.000000507 6 1 0.000000918 0.000000456 0.000000026 7 1 -0.000000388 -0.000000519 0.000000567 8 1 -0.000000688 -0.000000467 -0.000000451 ------------------------------------------------------------------- Cartesian Forces: Max 0.000305277 RMS 0.000169896 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000303403 RMS 0.000089227 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 237 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.95D-06 DEPred=-3.94D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.64D-02 DXNew= 5.0454D-01 7.9344D-02 Trust test= 1.00D+00 RLast= 2.64D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01113 0.05278 0.05287 0.05301 0.15966 Eigenvalues --- 0.16000 0.16000 0.16000 0.16082 0.16621 Eigenvalues --- 0.28291 0.34628 0.34636 0.34636 0.34636 Eigenvalues --- 0.34645 0.355431000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.11281815D-02 Quartic linear search produced a step of 0.00168. Iteration 1 RMS(Cart)= 0.00000792 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06267 0.00000 -0.00000 0.00000 0.00000 2.06267 R2 2.91536 -0.00000 0.00000 -0.00001 -0.00001 2.91535 R3 2.06279 0.00000 -0.00000 0.00000 0.00000 2.06280 R4 2.06248 0.00000 0.00000 0.00000 0.00000 2.06249 R5 2.06267 0.00000 -0.00000 0.00000 0.00000 2.06267 R6 2.06279 0.00000 -0.00000 0.00000 0.00000 2.06280 R7 2.06248 0.00000 0.00000 0.00000 0.00000 2.06249 A1 1.95083 0.00000 -0.00000 0.00000 0.00000 1.95083 A2 1.86653 0.00010 0.00001 0.00000 0.00001 1.86654 A3 1.87098 -0.00010 -0.00001 0.00001 0.00000 1.87098 A4 1.94978 0.00005 0.00000 -0.00000 0.00000 1.94978 A5 1.95181 -0.00006 -0.00000 -0.00001 -0.00001 1.95180 A6 1.86889 0.00000 -0.00000 0.00000 0.00000 1.86889 A7 1.95083 0.00000 -0.00000 0.00000 0.00000 1.95084 A8 1.94978 0.00005 0.00000 -0.00000 0.00000 1.94978 A9 1.95181 -0.00006 -0.00000 -0.00001 -0.00001 1.95180 A10 1.86653 0.00010 0.00001 0.00000 0.00001 1.86654 A11 1.87098 -0.00010 -0.00001 0.00001 0.00000 1.87098 A12 1.86889 0.00000 -0.00000 0.00000 0.00000 1.86889 D1 2.05949 -0.00030 0.00000 0.00000 0.00000 2.05949 D2 -2.13290 -0.00014 0.00001 0.00000 0.00001 -2.13289 D3 -0.03842 -0.00014 0.00001 -0.00000 0.00001 -0.03841 D4 -2.13290 -0.00014 0.00001 0.00000 0.00001 -2.13289 D5 -0.04211 0.00003 0.00002 0.00001 0.00002 -0.04208 D6 2.05238 0.00003 0.00002 -0.00000 0.00002 2.05240 D7 -0.03842 -0.00014 0.00001 -0.00000 0.00001 -0.03841 D8 2.05238 0.00003 0.00002 -0.00000 0.00002 2.05240 D9 -2.13632 0.00003 0.00002 -0.00001 0.00001 -2.13631 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000019 0.001800 YES RMS Displacement 0.000008 0.001200 YES Predicted change in Energy=-8.546612D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0915 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5427 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0916 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0914 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0915 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0916 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0914 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.7744 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.9442 -DE/DX = 0.0001 ! ! A3 A(1,2,6) 107.1995 -DE/DX = -0.0001 ! ! A4 A(3,2,5) 111.7142 -DE/DX = 0.0001 ! ! A5 A(3,2,6) 111.8305 -DE/DX = -0.0001 ! ! A6 A(5,2,6) 107.0795 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.7745 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.714 -DE/DX = 0.0001 ! ! A9 A(2,3,8) 111.8305 -DE/DX = -0.0001 ! ! A10 A(4,3,7) 106.9444 -DE/DX = 0.0001 ! ! A11 A(4,3,8) 107.1994 -DE/DX = -0.0001 ! ! A12 A(7,3,8) 107.0795 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 117.9998 -DE/DX = -0.0003 ! ! D2 D(1,2,3,7) -122.2063 -DE/DX = -0.0001 ! ! D3 D(1,2,3,8) -2.201 -DE/DX = -0.0001 ! ! D4 D(5,2,3,4) -122.2064 -DE/DX = -0.0001 ! ! D5 D(5,2,3,7) -2.4126 -DE/DX = 0.0 ! ! D6 D(5,2,3,8) 117.5927 -DE/DX = 0.0 ! ! D7 D(6,2,3,4) -2.2011 -DE/DX = -0.0001 ! ! D8 D(6,2,3,7) 117.5928 -DE/DX = 0.0 ! ! D9 D(6,2,3,8) -122.4019 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00081396 RMS(Int)= 0.00126401 Iteration 2 RMS(Cart)= 0.00000116 RMS(Int)= 0.00126401 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126401 Iteration 1 RMS(Cart)= 0.00047785 RMS(Int)= 0.00074185 Iteration 2 RMS(Cart)= 0.00028057 RMS(Int)= 0.00082689 Iteration 3 RMS(Cart)= 0.00016472 RMS(Int)= 0.00094147 Iteration 4 RMS(Cart)= 0.00009670 RMS(Int)= 0.00102379 Iteration 5 RMS(Cart)= 0.00005677 RMS(Int)= 0.00107605 Iteration 6 RMS(Cart)= 0.00003333 RMS(Int)= 0.00110787 Iteration 7 RMS(Cart)= 0.00001956 RMS(Int)= 0.00112691 Iteration 8 RMS(Cart)= 0.00001149 RMS(Int)= 0.00113821 Iteration 9 RMS(Cart)= 0.00000674 RMS(Int)= 0.00114488 Iteration 10 RMS(Cart)= 0.00000396 RMS(Int)= 0.00114881 Iteration 11 RMS(Cart)= 0.00000232 RMS(Int)= 0.00115112 Iteration 12 RMS(Cart)= 0.00000136 RMS(Int)= 0.00115247 Iteration 13 RMS(Cart)= 0.00000080 RMS(Int)= 0.00115327 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.184739 -0.868351 0.457164 2 6 0 0.000781 0.001817 1.089461 3 6 0 1.433303 -0.001816 1.662089 4 1 0 2.003564 0.868351 1.331901 5 1 0 -0.749370 -0.019008 1.882176 6 1 0 -0.194689 0.890266 0.486429 7 1 0 1.430315 0.019008 2.753471 8 1 0 1.990596 -0.890265 1.359962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091518 0.000000 3 C 2.195630 1.542736 0.000000 4 H 2.927451 2.195631 1.091518 0.000000 5 H 1.752384 1.091584 2.193809 2.944291 0.000000 6 H 1.758889 1.091420 2.197349 2.355338 1.755721 7 H 2.944288 2.193807 1.091585 1.752387 2.347685 8 H 2.355336 2.197350 1.091421 1.758888 2.922193 6 7 8 6 H 0.000000 7 H 2.922192 0.000000 8 H 2.951071 1.755722 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.3421053 19.6330077 19.6152534 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0432810439 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.67D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000496 0.000566 -0.001242 Rot= 1.000000 -0.000047 -0.000000 0.000118 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8541279752 A.U. after 6 cycles NFock= 6 Conv=0.32D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000217046 0.000362045 -0.000573817 2 6 -0.000258634 -0.000658956 0.000637420 3 6 -0.000252059 0.000658963 0.000640154 4 1 0.000238303 -0.000362064 -0.000565174 5 1 -0.000056374 0.000166142 0.000041102 6 1 0.000093453 -0.000140704 -0.000106791 7 1 0.000012349 -0.000166127 0.000068727 8 1 0.000005916 0.000140701 -0.000141620 ------------------------------------------------------------------- Cartesian Forces: Max 0.000658963 RMS 0.000352048 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000601271 RMS 0.000187957 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 238 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01113 0.05261 0.05287 0.05318 0.15968 Eigenvalues --- 0.16000 0.16000 0.16000 0.16082 0.16621 Eigenvalues --- 0.28291 0.34628 0.34636 0.34636 0.34636 Eigenvalues --- 0.34645 0.355431000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.89628616D-06 EMin= 1.11285911D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00387749 RMS(Int)= 0.00001206 Iteration 2 RMS(Cart)= 0.00001140 RMS(Int)= 0.00000243 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000243 Iteration 1 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000073 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06267 0.00001 0.00000 -0.00001 -0.00001 2.06266 R2 2.91535 0.00000 0.00000 0.00005 0.00005 2.91540 R3 2.06280 0.00007 0.00000 -0.00004 -0.00004 2.06275 R4 2.06249 -0.00007 0.00000 0.00004 0.00004 2.06252 R5 2.06267 0.00001 0.00000 -0.00001 -0.00001 2.06266 R6 2.06280 0.00007 0.00000 -0.00004 -0.00004 2.06275 R7 2.06249 -0.00007 0.00000 0.00004 0.00004 2.06252 A1 1.95084 0.00001 0.00000 -0.00001 -0.00001 1.95083 A2 1.86363 0.00022 0.00000 0.00346 0.00345 1.86708 A3 1.87386 -0.00023 0.00000 -0.00343 -0.00343 1.87043 A4 1.94822 0.00015 0.00000 0.00183 0.00183 1.95005 A5 1.95336 -0.00016 0.00000 -0.00179 -0.00179 1.95157 A6 1.86889 0.00001 0.00000 -0.00003 -0.00003 1.86886 A7 1.95084 0.00001 0.00000 -0.00001 -0.00001 1.95083 A8 1.94821 0.00015 0.00000 0.00183 0.00183 1.95004 A9 1.95336 -0.00016 0.00000 -0.00179 -0.00179 1.95157 A10 1.86363 0.00022 0.00000 0.00346 0.00345 1.86709 A11 1.87386 -0.00023 0.00000 -0.00343 -0.00343 1.87043 A12 1.86889 0.00001 0.00000 -0.00003 -0.00003 1.86886 D1 2.06821 -0.00060 0.00000 0.00000 0.00000 2.06821 D2 -2.12894 -0.00021 0.00000 0.00566 0.00566 -2.12328 D3 -0.03447 -0.00021 0.00000 0.00566 0.00566 -0.02882 D4 -2.12895 -0.00021 0.00000 0.00566 0.00566 -2.12329 D5 -0.04291 0.00018 0.00000 0.01131 0.01132 -0.03160 D6 2.05156 0.00019 0.00000 0.01131 0.01131 2.06287 D7 -0.03447 -0.00021 0.00000 0.00566 0.00566 -0.02882 D8 2.05156 0.00019 0.00000 0.01131 0.01131 2.06287 D9 -2.13716 0.00019 0.00000 0.01131 0.01131 -2.12584 Item Value Threshold Converged? Maximum Force 0.000131 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.008801 0.001800 NO RMS Displacement 0.003879 0.001200 NO Predicted change in Energy=-3.947008D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.184545 -0.869452 0.458865 2 6 0 0.000209 0.001096 1.090854 3 6 0 1.432758 -0.001095 1.663492 4 1 0 2.002251 0.869452 1.332999 5 1 0 -0.751390 -0.014350 1.882289 6 1 0 -0.192366 0.887042 0.483192 7 1 0 1.431700 0.014351 2.754945 8 1 0 1.991145 -0.887042 1.356015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091512 0.000000 3 C 2.195641 1.542762 0.000000 4 H 2.927452 2.195643 1.091513 0.000000 5 H 1.754608 1.091562 2.195119 2.943699 0.000000 6 H 1.756681 1.091440 2.196115 2.353471 1.755702 7 H 2.943696 2.195118 1.091563 1.754610 2.351220 8 H 2.353469 2.196116 1.091440 1.756680 2.925757 6 7 8 6 H 0.000000 7 H 2.925755 0.000000 8 H 2.945661 1.755703 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.3427754 19.6263442 19.6207635 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0429769698 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.67D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000587 -0.000667 0.001468 Rot= 1.000000 0.000056 0.000000 -0.000139 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8541319248 A.U. after 5 cycles NFock= 5 Conv=0.79D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000092044 0.000146964 -0.000229937 2 6 -0.000090696 -0.000226275 0.000229943 3 6 -0.000092826 0.000226278 0.000229188 4 1 0.000091824 -0.000146969 -0.000229888 5 1 -0.000000199 0.000000527 0.000000478 6 1 0.000000863 0.000000453 0.000000051 7 1 -0.000000346 -0.000000515 0.000000563 8 1 -0.000000665 -0.000000462 -0.000000399 ------------------------------------------------------------------- Cartesian Forces: Max 0.000229943 RMS 0.000127552 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000227965 RMS 0.000067043 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 238 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.95D-06 DEPred=-3.95D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.65D-02 DXNew= 5.0454D-01 7.9399D-02 Trust test= 1.00D+00 RLast= 2.65D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01112 0.05281 0.05287 0.05298 0.15966 Eigenvalues --- 0.16000 0.16000 0.16000 0.16081 0.16619 Eigenvalues --- 0.28292 0.34628 0.34636 0.34636 0.34636 Eigenvalues --- 0.34645 0.355421000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.11205294D-02 Quartic linear search produced a step of 0.00164. Iteration 1 RMS(Cart)= 0.00000768 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06266 0.00000 -0.00000 0.00000 0.00000 2.06266 R2 2.91540 -0.00000 0.00000 -0.00001 -0.00001 2.91539 R3 2.06275 0.00000 -0.00000 0.00000 0.00000 2.06276 R4 2.06252 0.00000 0.00000 0.00000 0.00000 2.06252 R5 2.06266 0.00000 -0.00000 0.00000 0.00000 2.06266 R6 2.06275 0.00000 -0.00000 0.00000 0.00000 2.06276 R7 2.06252 0.00000 0.00000 0.00000 0.00000 2.06252 A1 1.95083 0.00000 -0.00000 0.00000 0.00000 1.95083 A2 1.86708 0.00008 0.00001 0.00000 0.00001 1.86709 A3 1.87043 -0.00007 -0.00001 0.00001 0.00000 1.87043 A4 1.95005 0.00004 0.00000 -0.00000 0.00000 1.95005 A5 1.95157 -0.00004 -0.00000 -0.00001 -0.00001 1.95156 A6 1.86886 0.00000 -0.00000 -0.00000 -0.00000 1.86886 A7 1.95083 0.00000 -0.00000 0.00000 0.00000 1.95084 A8 1.95004 0.00004 0.00000 -0.00000 0.00000 1.95004 A9 1.95157 -0.00004 -0.00000 -0.00001 -0.00001 1.95156 A10 1.86709 0.00008 0.00001 0.00000 0.00001 1.86709 A11 1.87043 -0.00007 -0.00001 0.00001 0.00000 1.87043 A12 1.86886 0.00000 -0.00000 -0.00000 -0.00000 1.86886 D1 2.06821 -0.00023 0.00000 0.00000 0.00000 2.06821 D2 -2.12328 -0.00010 0.00001 0.00000 0.00001 -2.12327 D3 -0.02882 -0.00010 0.00001 -0.00000 0.00001 -0.02881 D4 -2.12329 -0.00010 0.00001 0.00000 0.00001 -2.12327 D5 -0.03160 0.00002 0.00002 0.00001 0.00003 -0.03157 D6 2.06287 0.00002 0.00002 -0.00000 0.00002 2.06289 D7 -0.02882 -0.00010 0.00001 -0.00000 0.00001 -0.02881 D8 2.06287 0.00002 0.00002 -0.00000 0.00002 2.06289 D9 -2.12584 0.00002 0.00002 -0.00001 0.00001 -2.12583 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000018 0.001800 YES RMS Displacement 0.000008 0.001200 YES Predicted change in Energy=-6.318562D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0915 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5428 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0916 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0914 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0915 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0916 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0914 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.7744 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.976 -DE/DX = 0.0001 ! ! A3 A(1,2,6) 107.1678 -DE/DX = -0.0001 ! ! A4 A(3,2,5) 111.7294 -DE/DX = 0.0 ! ! A5 A(3,2,6) 111.817 -DE/DX = 0.0 ! ! A6 A(5,2,6) 107.0777 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.7745 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.7292 -DE/DX = 0.0 ! ! A9 A(2,3,8) 111.817 -DE/DX = 0.0 ! ! A10 A(4,3,7) 106.9762 -DE/DX = 0.0001 ! ! A11 A(4,3,8) 107.1677 -DE/DX = -0.0001 ! ! A12 A(7,3,8) 107.0778 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 118.4998 -DE/DX = -0.0002 ! ! D2 D(1,2,3,7) -121.6552 -DE/DX = -0.0001 ! ! D3 D(1,2,3,8) -1.651 -DE/DX = -0.0001 ! ! D4 D(5,2,3,4) -121.6554 -DE/DX = -0.0001 ! ! D5 D(5,2,3,7) -1.8104 -DE/DX = 0.0 ! ! D6 D(5,2,3,8) 118.1938 -DE/DX = 0.0 ! ! D7 D(6,2,3,4) -1.6511 -DE/DX = -0.0001 ! ! D8 D(6,2,3,7) 118.1938 -DE/DX = 0.0 ! ! D9 D(6,2,3,8) -121.8019 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00081464 RMS(Int)= 0.00126400 Iteration 2 RMS(Cart)= 0.00000116 RMS(Int)= 0.00126400 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126400 Iteration 1 RMS(Cart)= 0.00047825 RMS(Int)= 0.00074184 Iteration 2 RMS(Cart)= 0.00028080 RMS(Int)= 0.00082689 Iteration 3 RMS(Cart)= 0.00016485 RMS(Int)= 0.00094146 Iteration 4 RMS(Cart)= 0.00009678 RMS(Int)= 0.00102378 Iteration 5 RMS(Cart)= 0.00005682 RMS(Int)= 0.00107604 Iteration 6 RMS(Cart)= 0.00003335 RMS(Int)= 0.00110786 Iteration 7 RMS(Cart)= 0.00001958 RMS(Int)= 0.00112690 Iteration 8 RMS(Cart)= 0.00001149 RMS(Int)= 0.00113820 Iteration 9 RMS(Cart)= 0.00000675 RMS(Int)= 0.00114487 Iteration 10 RMS(Cart)= 0.00000396 RMS(Int)= 0.00114880 Iteration 11 RMS(Cart)= 0.00000233 RMS(Int)= 0.00115111 Iteration 12 RMS(Cart)= 0.00000137 RMS(Int)= 0.00115246 Iteration 13 RMS(Cart)= 0.00000080 RMS(Int)= 0.00115326 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.186131 -0.870775 0.460954 2 6 0 0.000686 0.001703 1.089669 3 6 0 1.433229 -0.001702 1.662305 4 1 0 2.001959 0.870775 1.335606 5 1 0 -0.749684 -0.013847 1.882268 6 1 0 -0.192953 0.887627 0.482312 7 1 0 1.430479 0.013848 2.753754 8 1 0 1.992177 -0.887627 1.355782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091513 0.000000 3 C 2.195645 1.542758 0.000000 4 H 2.930146 2.195647 1.091514 0.000000 5 H 1.752726 1.091563 2.194001 2.941588 0.000000 6 H 1.758545 1.091440 2.197216 2.355002 1.755700 7 H 2.941584 2.194000 1.091563 1.752729 2.348056 8 H 2.355001 2.197217 1.091440 1.758545 2.925488 6 7 8 6 H 0.000000 7 H 2.925487 0.000000 8 H 2.947757 1.755701 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.3429320 19.6315447 19.6157291 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0430333115 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.67D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000498 0.000562 -0.001245 Rot= 1.000000 -0.000047 -0.000000 0.000117 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8541239697 A.U. after 6 cycles NFock= 6 Conv=0.32D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000187453 0.000310837 -0.000498965 2 6 -0.000228104 -0.000579066 0.000563243 3 6 -0.000223041 0.000579073 0.000565370 4 1 0.000208140 -0.000310855 -0.000490543 5 1 -0.000055818 0.000166346 0.000040379 6 1 0.000093012 -0.000141437 -0.000106321 7 1 0.000012447 -0.000166334 0.000067818 8 1 0.000005911 0.000141435 -0.000140982 ------------------------------------------------------------------- Cartesian Forces: Max 0.000579073 RMS 0.000310600 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000525729 RMS 0.000167197 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 239 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01112 0.05264 0.05287 0.05315 0.15967 Eigenvalues --- 0.16000 0.16000 0.16000 0.16081 0.16619 Eigenvalues --- 0.28292 0.34628 0.34636 0.34636 0.34636 Eigenvalues --- 0.34645 0.355421000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.89843420D-06 EMin= 1.11209969D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00388062 RMS(Int)= 0.00001208 Iteration 2 RMS(Cart)= 0.00001141 RMS(Int)= 0.00000243 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000243 Iteration 1 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000073 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06266 0.00001 0.00000 -0.00001 -0.00001 2.06265 R2 2.91539 0.00000 0.00000 0.00004 0.00004 2.91543 R3 2.06276 0.00007 0.00000 -0.00004 -0.00004 2.06271 R4 2.06252 -0.00007 0.00000 0.00004 0.00004 2.06256 R5 2.06266 0.00001 0.00000 -0.00001 -0.00001 2.06265 R6 2.06276 0.00007 0.00000 -0.00004 -0.00004 2.06272 R7 2.06252 -0.00007 0.00000 0.00004 0.00004 2.06256 A1 1.95084 0.00001 0.00000 -0.00001 -0.00001 1.95083 A2 1.86419 0.00019 0.00000 0.00346 0.00346 1.86764 A3 1.87331 -0.00020 0.00000 -0.00343 -0.00343 1.86988 A4 1.94848 0.00014 0.00000 0.00183 0.00183 1.95031 A5 1.95313 -0.00015 0.00000 -0.00179 -0.00179 1.95133 A6 1.86886 0.00001 0.00000 -0.00003 -0.00002 1.86883 A7 1.95084 0.00001 0.00000 -0.00001 -0.00001 1.95083 A8 1.94848 0.00014 0.00000 0.00183 0.00183 1.95031 A9 1.95313 -0.00015 0.00000 -0.00179 -0.00179 1.95133 A10 1.86419 0.00019 0.00000 0.00346 0.00346 1.86765 A11 1.87331 -0.00020 0.00000 -0.00343 -0.00343 1.86988 A12 1.86886 0.00001 0.00000 -0.00003 -0.00002 1.86883 D1 2.07694 -0.00053 0.00000 0.00000 0.00000 2.07694 D2 -2.11933 -0.00018 0.00000 0.00566 0.00566 -2.11366 D3 -0.02487 -0.00017 0.00000 0.00566 0.00566 -0.01921 D4 -2.11933 -0.00018 0.00000 0.00566 0.00566 -2.11366 D5 -0.03240 0.00017 0.00000 0.01132 0.01132 -0.02108 D6 2.06205 0.00018 0.00000 0.01132 0.01132 2.07337 D7 -0.02487 -0.00017 0.00000 0.00566 0.00566 -0.01922 D8 2.06205 0.00018 0.00000 0.01132 0.01132 2.07337 D9 -2.12668 0.00018 0.00000 0.01132 0.01132 -2.11537 Item Value Threshold Converged? Maximum Force 0.000131 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.008815 0.001800 NO RMS Displacement 0.003882 0.001200 NO Predicted change in Energy=-3.948463D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.185938 -0.871869 0.462660 2 6 0 0.000115 0.000987 1.091069 3 6 0 1.432678 -0.000986 1.663712 4 1 0 2.000643 0.871869 1.336709 5 1 0 -0.751696 -0.009183 1.882359 6 1 0 -0.190620 0.884385 0.479094 7 1 0 1.431874 0.009183 2.755207 8 1 0 1.992705 -0.884384 1.351842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091509 0.000000 3 C 2.195651 1.542777 0.000000 4 H 2.930141 2.195652 1.091509 0.000000 5 H 1.754951 1.091542 2.195305 2.940979 0.000000 6 H 1.756337 1.091460 2.195973 2.353146 1.755683 7 H 2.940976 2.195303 1.091542 1.754954 2.351633 8 H 2.353145 2.195974 1.091460 1.756336 2.929021 6 7 8 6 H 0.000000 7 H 2.929019 0.000000 8 H 2.942302 1.755684 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.3433935 19.6250548 19.6213488 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0428026191 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.67D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000589 -0.000663 0.001473 Rot= 1.000000 0.000055 -0.000000 -0.000138 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8541279204 A.U. after 5 cycles NFock= 5 Conv=0.81D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000061540 0.000097352 -0.000154053 2 6 -0.000060063 -0.000150750 0.000154085 3 6 -0.000062726 0.000150753 0.000153117 4 1 0.000061612 -0.000097355 -0.000153886 5 1 -0.000000226 0.000000518 0.000000447 6 1 0.000000808 0.000000449 0.000000076 7 1 -0.000000303 -0.000000511 0.000000559 8 1 -0.000000642 -0.000000457 -0.000000346 ------------------------------------------------------------------- Cartesian Forces: Max 0.000154085 RMS 0.000085180 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000152310 RMS 0.000044796 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 239 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.95D-06 DEPred=-3.95D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.65D-02 DXNew= 5.0454D-01 7.9442D-02 Trust test= 1.00D+00 RLast= 2.65D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01111 0.05284 0.05287 0.05295 0.15965 Eigenvalues --- 0.16000 0.16000 0.16000 0.16081 0.16617 Eigenvalues --- 0.28292 0.34628 0.34636 0.34636 0.34636 Eigenvalues --- 0.34645 0.355411000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.11138867D-02 Quartic linear search produced a step of 0.00160. Iteration 1 RMS(Cart)= 0.00000746 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06265 0.00000 -0.00000 0.00000 0.00000 2.06265 R2 2.91543 -0.00000 0.00000 -0.00001 -0.00001 2.91542 R3 2.06271 0.00000 -0.00000 0.00000 0.00000 2.06272 R4 2.06256 0.00000 0.00000 0.00000 0.00000 2.06256 R5 2.06265 0.00000 -0.00000 0.00000 0.00000 2.06265 R6 2.06272 0.00000 -0.00000 0.00000 0.00000 2.06272 R7 2.06256 0.00000 0.00000 0.00000 0.00000 2.06256 A1 1.95083 0.00000 -0.00000 0.00000 0.00000 1.95083 A2 1.86764 0.00005 0.00001 0.00000 0.00001 1.86765 A3 1.86988 -0.00005 -0.00001 0.00001 0.00000 1.86988 A4 1.95031 0.00003 0.00000 -0.00000 0.00000 1.95031 A5 1.95133 -0.00003 -0.00000 -0.00001 -0.00001 1.95132 A6 1.86883 0.00000 -0.00000 -0.00000 -0.00000 1.86883 A7 1.95083 0.00000 -0.00000 0.00000 0.00000 1.95084 A8 1.95031 0.00003 0.00000 -0.00000 0.00000 1.95031 A9 1.95133 -0.00003 -0.00000 -0.00001 -0.00001 1.95132 A10 1.86765 0.00005 0.00001 0.00000 0.00001 1.86765 A11 1.86988 -0.00005 -0.00001 0.00001 0.00000 1.86988 A12 1.86883 0.00000 -0.00000 -0.00000 -0.00000 1.86883 D1 2.07694 -0.00015 0.00000 0.00000 0.00000 2.07694 D2 -2.11366 -0.00007 0.00001 0.00000 0.00001 -2.11365 D3 -0.01921 -0.00007 0.00001 -0.00000 0.00001 -0.01921 D4 -2.11366 -0.00007 0.00001 0.00000 0.00001 -2.11365 D5 -0.02108 0.00002 0.00002 0.00001 0.00003 -0.02106 D6 2.07337 0.00001 0.00002 -0.00000 0.00002 2.07339 D7 -0.01922 -0.00007 0.00001 -0.00000 0.00001 -0.01921 D8 2.07337 0.00001 0.00002 -0.00000 0.00002 2.07339 D9 -2.11537 0.00001 0.00002 -0.00001 0.00001 -2.11536 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000018 0.001800 YES RMS Displacement 0.000007 0.001200 YES Predicted change in Energy=-4.084121D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0915 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5428 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0915 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0915 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0915 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0915 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0915 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.7743 -DE/DX = 0.0 ! ! A2 A(1,2,5) 107.0081 -DE/DX = 0.0001 ! ! A3 A(1,2,6) 107.1363 -DE/DX = 0.0 ! ! A4 A(3,2,5) 111.7444 -DE/DX = 0.0 ! ! A5 A(3,2,6) 111.8032 -DE/DX = 0.0 ! ! A6 A(5,2,6) 107.0761 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.7744 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.7443 -DE/DX = 0.0 ! ! A9 A(2,3,8) 111.8032 -DE/DX = 0.0 ! ! A10 A(4,3,7) 107.0082 -DE/DX = 0.0001 ! ! A11 A(4,3,8) 107.1361 -DE/DX = 0.0 ! ! A12 A(7,3,8) 107.0762 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 118.9998 -DE/DX = -0.0002 ! ! D2 D(1,2,3,7) -121.104 -DE/DX = -0.0001 ! ! D3 D(1,2,3,8) -1.1009 -DE/DX = -0.0001 ! ! D4 D(5,2,3,4) -121.1041 -DE/DX = -0.0001 ! ! D5 D(5,2,3,7) -1.2079 -DE/DX = 0.0 ! ! D6 D(5,2,3,8) 118.7952 -DE/DX = 0.0 ! ! D7 D(6,2,3,4) -1.101 -DE/DX = -0.0001 ! ! D8 D(6,2,3,7) 118.7952 -DE/DX = 0.0 ! ! D9 D(6,2,3,8) -121.2017 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00081531 RMS(Int)= 0.00126400 Iteration 2 RMS(Cart)= 0.00000116 RMS(Int)= 0.00126400 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126400 Iteration 1 RMS(Cart)= 0.00047864 RMS(Int)= 0.00074184 Iteration 2 RMS(Cart)= 0.00028103 RMS(Int)= 0.00082688 Iteration 3 RMS(Cart)= 0.00016499 RMS(Int)= 0.00094146 Iteration 4 RMS(Cart)= 0.00009686 RMS(Int)= 0.00102378 Iteration 5 RMS(Cart)= 0.00005686 RMS(Int)= 0.00107603 Iteration 6 RMS(Cart)= 0.00003338 RMS(Int)= 0.00110786 Iteration 7 RMS(Cart)= 0.00001960 RMS(Int)= 0.00112690 Iteration 8 RMS(Cart)= 0.00001150 RMS(Int)= 0.00113819 Iteration 9 RMS(Cart)= 0.00000675 RMS(Int)= 0.00114486 Iteration 10 RMS(Cart)= 0.00000396 RMS(Int)= 0.00114879 Iteration 11 RMS(Cart)= 0.00000233 RMS(Int)= 0.00115110 Iteration 12 RMS(Cart)= 0.00000137 RMS(Int)= 0.00115246 Iteration 13 RMS(Cart)= 0.00000080 RMS(Int)= 0.00115326 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.187523 -0.873183 0.464757 2 6 0 0.000593 0.001589 1.089881 3 6 0 1.433150 -0.001589 1.662522 4 1 0 2.000346 0.873183 1.339320 5 1 0 -0.749987 -0.008684 1.882338 6 1 0 -0.191213 0.884966 0.478209 7 1 0 1.430649 0.008685 2.754014 8 1 0 1.993745 -0.884965 1.351610 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091510 0.000000 3 C 2.195655 1.542773 0.000000 4 H 2.932819 2.195656 1.091510 0.000000 5 H 1.753072 1.091542 2.194187 2.938858 0.000000 6 H 1.758204 1.091460 2.197074 2.354694 1.755682 7 H 2.938855 2.194185 1.091543 1.753074 2.348466 8 H 2.354693 2.197075 1.091461 1.758203 2.928755 6 7 8 6 H 0.000000 7 H 2.928753 0.000000 8 H 2.944407 1.755683 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.3435021 19.6302293 19.6163374 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0428545988 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.67D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000499 0.000558 -0.001248 Rot= 1.000000 -0.000047 -0.000000 0.000116 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8541215646 A.U. after 6 cycles NFock= 6 Conv=0.32D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000157628 0.000260203 -0.000423489 2 6 -0.000197343 -0.000500048 0.000488426 3 6 -0.000193749 0.000500054 0.000489962 4 1 0.000177715 -0.000260220 -0.000415301 5 1 -0.000055261 0.000166539 0.000039660 6 1 0.000092566 -0.000142164 -0.000105839 7 1 0.000012542 -0.000166529 0.000066911 8 1 0.000005902 0.000142164 -0.000140330 ------------------------------------------------------------------- Cartesian Forces: Max 0.000500054 RMS 0.000269531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000449971 RMS 0.000146806 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 240 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01111 0.05267 0.05287 0.05312 0.15967 Eigenvalues --- 0.16000 0.16000 0.16000 0.16081 0.16617 Eigenvalues --- 0.28292 0.34628 0.34636 0.34636 0.34636 Eigenvalues --- 0.34645 0.355411000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.89915153D-06 EMin= 1.11144115D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00388324 RMS(Int)= 0.00001210 Iteration 2 RMS(Cart)= 0.00001142 RMS(Int)= 0.00000243 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000243 Iteration 1 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000073 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06265 0.00001 0.00000 -0.00001 -0.00001 2.06265 R2 2.91542 0.00000 0.00000 0.00003 0.00003 2.91544 R3 2.06272 0.00007 0.00000 -0.00004 -0.00004 2.06268 R4 2.06256 -0.00007 0.00000 0.00004 0.00004 2.06260 R5 2.06266 0.00001 0.00000 -0.00001 -0.00001 2.06265 R6 2.06272 0.00007 0.00000 -0.00004 -0.00004 2.06268 R7 2.06256 -0.00007 0.00000 0.00004 0.00004 2.06260 A1 1.95084 0.00001 0.00000 -0.00001 -0.00001 1.95083 A2 1.86475 0.00017 0.00000 0.00346 0.00346 1.86821 A3 1.87276 -0.00018 0.00000 -0.00343 -0.00343 1.86933 A4 1.94874 0.00012 0.00000 0.00183 0.00182 1.95057 A5 1.95289 -0.00014 0.00000 -0.00180 -0.00180 1.95109 A6 1.86883 0.00001 0.00000 -0.00002 -0.00002 1.86881 A7 1.95084 0.00001 0.00000 -0.00001 -0.00001 1.95083 A8 1.94874 0.00012 0.00000 0.00183 0.00182 1.95057 A9 1.95289 -0.00014 0.00000 -0.00180 -0.00180 1.95109 A10 1.86475 0.00017 0.00000 0.00346 0.00346 1.86821 A11 1.87276 -0.00018 0.00000 -0.00343 -0.00343 1.86933 A12 1.86883 0.00001 0.00000 -0.00002 -0.00002 1.86881 D1 2.08566 -0.00045 0.00000 0.00000 0.00000 2.08567 D2 -2.10970 -0.00014 0.00000 0.00566 0.00567 -2.10404 D3 -0.01527 -0.00014 0.00000 0.00566 0.00566 -0.00961 D4 -2.10971 -0.00014 0.00000 0.00566 0.00567 -2.10404 D5 -0.02189 0.00017 0.00000 0.01133 0.01133 -0.01056 D6 2.07254 0.00017 0.00000 0.01132 0.01132 2.08387 D7 -0.01527 -0.00014 0.00000 0.00566 0.00566 -0.00961 D8 2.07254 0.00017 0.00000 0.01132 0.01132 2.08387 D9 -2.11621 0.00018 0.00000 0.01132 0.01132 -2.10489 Item Value Threshold Converged? Maximum Force 0.000131 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.008827 0.001800 NO RMS Displacement 0.003884 0.001200 NO Predicted change in Energy=-3.949202D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.187331 -0.874270 0.466467 2 6 0 0.000023 0.000878 1.091286 3 6 0 1.432595 -0.000878 1.663933 4 1 0 1.999028 0.874269 1.340427 5 1 0 -0.751989 -0.004013 1.882407 6 1 0 -0.188869 0.881704 0.475010 7 1 0 1.432053 0.004014 2.755444 8 1 0 1.994252 -0.881704 1.347677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091505 0.000000 3 C 2.195654 1.542786 0.000000 4 H 2.932808 2.195656 1.091506 0.000000 5 H 1.755298 1.091522 2.195484 2.938234 0.000000 6 H 1.755995 1.091481 2.195822 2.352849 1.755667 7 H 2.938231 2.195482 1.091522 1.755300 2.352083 8 H 2.352848 2.195823 1.091481 1.755994 2.932255 6 7 8 6 H 0.000000 7 H 2.932253 0.000000 8 H 2.938907 1.755669 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.3437546 19.6239150 19.6220659 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0426976005 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.67D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000591 -0.000658 0.001478 Rot= 1.000000 0.000055 -0.000000 -0.000137 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8541255157 A.U. after 5 cycles NFock= 5 Conv=0.84D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000030833 0.000048363 -0.000077618 2 6 -0.000029235 -0.000076178 0.000077674 3 6 -0.000032386 0.000076180 0.000076510 4 1 0.000031167 -0.000048365 -0.000077344 5 1 -0.000000254 0.000000510 0.000000416 6 1 0.000000752 0.000000445 0.000000101 7 1 -0.000000260 -0.000000505 0.000000554 8 1 -0.000000618 -0.000000451 -0.000000292 ------------------------------------------------------------------- Cartesian Forces: Max 0.000077674 RMS 0.000042821 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000076508 RMS 0.000022508 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 240 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.95D-06 DEPred=-3.95D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.65D-02 DXNew= 5.0454D-01 7.9475D-02 Trust test= 1.00D+00 RLast= 2.65D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01111 0.05286 0.05287 0.05292 0.15965 Eigenvalues --- 0.16000 0.16000 0.16000 0.16080 0.16615 Eigenvalues --- 0.28292 0.34628 0.34636 0.34636 0.34636 Eigenvalues --- 0.34645 0.355401000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.11082566D-02 Quartic linear search produced a step of 0.00156. Iteration 1 RMS(Cart)= 0.00000726 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06265 0.00000 -0.00000 0.00000 0.00000 2.06265 R2 2.91544 -0.00000 0.00000 -0.00001 -0.00001 2.91544 R3 2.06268 0.00000 -0.00000 0.00000 0.00000 2.06268 R4 2.06260 0.00000 0.00000 0.00000 0.00000 2.06260 R5 2.06265 0.00000 -0.00000 0.00000 0.00000 2.06265 R6 2.06268 0.00000 -0.00000 0.00000 0.00000 2.06268 R7 2.06260 0.00000 0.00000 0.00000 0.00000 2.06260 A1 1.95083 0.00000 -0.00000 0.00001 0.00001 1.95083 A2 1.86821 0.00003 0.00001 0.00000 0.00001 1.86821 A3 1.86933 -0.00002 -0.00001 0.00001 0.00000 1.86933 A4 1.95057 0.00001 0.00000 -0.00000 0.00000 1.95057 A5 1.95109 -0.00001 -0.00000 -0.00001 -0.00001 1.95108 A6 1.86881 0.00000 -0.00000 -0.00000 -0.00000 1.86880 A7 1.95083 0.00000 -0.00000 0.00001 0.00000 1.95083 A8 1.95057 0.00001 0.00000 -0.00000 0.00000 1.95057 A9 1.95109 -0.00001 -0.00000 -0.00001 -0.00001 1.95108 A10 1.86821 0.00003 0.00001 0.00000 0.00001 1.86821 A11 1.86933 -0.00002 -0.00001 0.00001 0.00000 1.86933 A12 1.86881 0.00000 -0.00000 -0.00000 -0.00000 1.86881 D1 2.08567 -0.00008 0.00000 0.00000 0.00000 2.08567 D2 -2.10404 -0.00003 0.00001 0.00000 0.00001 -2.10403 D3 -0.00961 -0.00003 0.00001 -0.00000 0.00000 -0.00961 D4 -2.10404 -0.00003 0.00001 0.00000 0.00001 -2.10403 D5 -0.01056 0.00001 0.00002 0.00001 0.00003 -0.01053 D6 2.08387 0.00001 0.00002 -0.00000 0.00002 2.08389 D7 -0.00961 -0.00003 0.00001 -0.00000 0.00000 -0.00961 D8 2.08387 0.00001 0.00002 -0.00000 0.00002 2.08389 D9 -2.10489 0.00001 0.00002 -0.00001 0.00001 -2.10488 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000017 0.001800 YES RMS Displacement 0.000007 0.001200 YES Predicted change in Energy=-1.845303D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0915 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5428 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0915 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0915 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0915 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0915 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0915 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.7741 -DE/DX = 0.0 ! ! A2 A(1,2,5) 107.0403 -DE/DX = 0.0 ! ! A3 A(1,2,6) 107.1048 -DE/DX = 0.0 ! ! A4 A(3,2,5) 111.7594 -DE/DX = 0.0 ! ! A5 A(3,2,6) 111.7891 -DE/DX = 0.0 ! ! A6 A(5,2,6) 107.0747 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.7742 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.7592 -DE/DX = 0.0 ! ! A9 A(2,3,8) 111.7891 -DE/DX = 0.0 ! ! A10 A(4,3,7) 107.0404 -DE/DX = 0.0 ! ! A11 A(4,3,8) 107.1046 -DE/DX = 0.0 ! ! A12 A(7,3,8) 107.0747 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 119.4998 -DE/DX = -0.0001 ! ! D2 D(1,2,3,7) -120.5525 -DE/DX = 0.0 ! ! D3 D(1,2,3,8) -0.5507 -DE/DX = 0.0 ! ! D4 D(5,2,3,4) -120.5526 -DE/DX = 0.0 ! ! D5 D(5,2,3,7) -0.605 -DE/DX = 0.0 ! ! D6 D(5,2,3,8) 119.3969 -DE/DX = 0.0 ! ! D7 D(6,2,3,4) -0.5508 -DE/DX = 0.0 ! ! D8 D(6,2,3,7) 119.3969 -DE/DX = 0.0 ! ! D9 D(6,2,3,8) -120.6013 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00081598 RMS(Int)= 0.00126400 Iteration 2 RMS(Cart)= 0.00000115 RMS(Int)= 0.00126400 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126400 Iteration 1 RMS(Cart)= 0.00047903 RMS(Int)= 0.00074184 Iteration 2 RMS(Cart)= 0.00028125 RMS(Int)= 0.00082688 Iteration 3 RMS(Cart)= 0.00016512 RMS(Int)= 0.00094146 Iteration 4 RMS(Cart)= 0.00009694 RMS(Int)= 0.00102377 Iteration 5 RMS(Cart)= 0.00005691 RMS(Int)= 0.00107603 Iteration 6 RMS(Cart)= 0.00003341 RMS(Int)= 0.00110785 Iteration 7 RMS(Cart)= 0.00001961 RMS(Int)= 0.00112689 Iteration 8 RMS(Cart)= 0.00001151 RMS(Int)= 0.00113819 Iteration 9 RMS(Cart)= 0.00000676 RMS(Int)= 0.00114486 Iteration 10 RMS(Cart)= 0.00000397 RMS(Int)= 0.00114879 Iteration 11 RMS(Cart)= 0.00000233 RMS(Int)= 0.00115110 Iteration 12 RMS(Cart)= 0.00000137 RMS(Int)= 0.00115245 Iteration 13 RMS(Cart)= 0.00000080 RMS(Int)= 0.00115325 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.188915 -0.875574 0.468572 2 6 0 0.000502 0.001476 1.090095 3 6 0 1.433069 -0.001476 1.662740 4 1 0 1.998725 0.875574 1.343043 5 1 0 -0.750276 -0.003518 1.882387 6 1 0 -0.189469 0.882281 0.474120 7 1 0 1.430825 0.003519 2.754249 8 1 0 1.995301 -0.882281 1.347446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091507 0.000000 3 C 2.195658 1.542782 0.000000 4 H 2.935470 2.195660 1.091507 0.000000 5 H 1.753420 1.091522 2.194366 2.936103 0.000000 6 H 1.757864 1.091481 2.196924 2.354414 1.755666 7 H 2.936100 2.194365 1.091523 1.753422 2.348913 8 H 2.354413 2.196924 1.091482 1.757863 2.931992 6 7 8 6 H 0.000000 7 H 2.931990 0.000000 8 H 2.941020 1.755667 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.3438151 19.6290630 19.6170777 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0427451428 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.67D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000500 0.000553 -0.001252 Rot= 1.000000 -0.000046 -0.000000 0.000116 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8541207623 A.U. after 6 cycles NFock= 6 Conv=0.33D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000127601 0.000210195 -0.000347463 2 6 -0.000166380 -0.000421980 0.000413039 3 6 -0.000164211 0.000421986 0.000414004 4 1 0.000147058 -0.000210210 -0.000339521 5 1 -0.000054702 0.000166722 0.000038944 6 1 0.000092114 -0.000142887 -0.000105345 7 1 0.000012633 -0.000166714 0.000066006 8 1 0.000005888 0.000142888 -0.000139664 ------------------------------------------------------------------- Cartesian Forces: Max 0.000421986 RMS 0.000229096 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000374067 RMS 0.000127013 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 241 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01111 0.05270 0.05287 0.05309 0.15967 Eigenvalues --- 0.16000 0.16000 0.16000 0.16080 0.16615 Eigenvalues --- 0.28292 0.34628 0.34636 0.34636 0.34636 Eigenvalues --- 0.34645 0.355401000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.89843155D-06 EMin= 1.11088378D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00388534 RMS(Int)= 0.00001212 Iteration 2 RMS(Cart)= 0.00001143 RMS(Int)= 0.00000244 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000244 Iteration 1 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000073 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06265 0.00001 0.00000 -0.00001 -0.00001 2.06264 R2 2.91544 0.00000 0.00000 0.00001 0.00001 2.91545 R3 2.06268 0.00007 0.00000 -0.00004 -0.00004 2.06264 R4 2.06260 -0.00007 0.00000 0.00004 0.00004 2.06264 R5 2.06265 0.00001 0.00000 -0.00001 -0.00001 2.06264 R6 2.06268 0.00007 0.00000 -0.00004 -0.00004 2.06264 R7 2.06260 -0.00007 0.00000 0.00004 0.00004 2.06264 A1 1.95084 0.00001 0.00000 -0.00001 -0.00001 1.95082 A2 1.86531 0.00014 0.00000 0.00346 0.00346 1.86877 A3 1.87221 -0.00015 0.00000 -0.00343 -0.00343 1.86878 A4 1.94901 0.00011 0.00000 0.00182 0.00182 1.95083 A5 1.95264 -0.00012 0.00000 -0.00180 -0.00180 1.95084 A6 1.86880 0.00001 0.00000 -0.00002 -0.00002 1.86878 A7 1.95084 0.00001 0.00000 -0.00001 -0.00001 1.95082 A8 1.94900 0.00011 0.00000 0.00182 0.00182 1.95083 A9 1.95264 -0.00012 0.00000 -0.00180 -0.00180 1.95084 A10 1.86532 0.00014 0.00000 0.00346 0.00346 1.86877 A11 1.87221 -0.00015 0.00000 -0.00343 -0.00343 1.86878 A12 1.86880 0.00001 0.00000 -0.00002 -0.00002 1.86878 D1 2.09439 -0.00037 0.00000 0.00000 0.00000 2.09439 D2 -2.10008 -0.00011 0.00000 0.00567 0.00567 -2.09441 D3 -0.00567 -0.00010 0.00000 0.00566 0.00566 -0.00001 D4 -2.10008 -0.00011 0.00000 0.00567 0.00567 -2.09441 D5 -0.01137 0.00016 0.00000 0.01133 0.01134 -0.00003 D6 2.08304 0.00016 0.00000 0.01133 0.01133 2.09437 D7 -0.00567 -0.00010 0.00000 0.00566 0.00566 -0.00001 D8 2.08304 0.00016 0.00000 0.01133 0.01133 2.09437 D9 -2.10573 0.00017 0.00000 0.01132 0.01132 -2.09441 Item Value Threshold Converged? Maximum Force 0.000132 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.008838 0.001800 NO RMS Displacement 0.003886 0.001200 NO Predicted change in Energy=-3.949223D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.188724 -0.876653 0.470286 2 6 0 -0.000067 0.000771 1.091506 3 6 0 1.432508 -0.000770 1.664154 4 1 0 1.997404 0.876653 1.344154 5 1 0 -0.752270 0.001159 1.882434 6 1 0 -0.187115 0.879001 0.470941 7 1 0 1.432237 -0.001158 2.755657 8 1 0 1.995787 -0.879001 1.343520 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091503 0.000000 3 C 2.195652 1.542790 0.000000 4 H 2.935453 2.195653 1.091503 0.000000 5 H 1.755648 1.091502 2.195656 2.935463 0.000000 6 H 1.755655 1.091502 2.195663 2.352580 1.755654 7 H 2.935460 2.195654 1.091502 1.755649 2.352572 8 H 2.352579 2.195664 1.091503 1.755655 2.935460 6 7 8 6 H 0.000000 7 H 2.935457 0.000000 8 H 2.935477 1.755656 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.3438582 19.6229260 19.6229140 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0426620603 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.67D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000593 -0.000653 0.001483 Rot= 1.000000 0.000055 -0.000000 -0.000136 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8541247131 A.U. after 5 cycles NFock= 5 Conv=0.88D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000000049 0.000000048 -0.000000706 2 6 0.000001758 -0.000002632 0.000000783 3 6 -0.000001836 0.000002634 -0.000000559 4 1 0.000000522 -0.000000048 -0.000000337 5 1 -0.000000281 0.000000501 0.000000383 6 1 0.000000696 0.000000441 0.000000125 7 1 -0.000000216 -0.000000498 0.000000548 8 1 -0.000000593 -0.000000445 -0.000000238 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002634 RMS 0.000001011 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002191 RMS 0.000000648 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 241 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.95D-06 DEPred=-3.95D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.65D-02 DXNew= 5.0454D-01 7.9496D-02 Trust test= 1.00D+00 RLast= 2.65D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01110 0.05287 0.05289 0.05290 0.15964 Eigenvalues --- 0.16000 0.16000 0.16000 0.16080 0.16613 Eigenvalues --- 0.28292 0.34628 0.34636 0.34636 0.34636 Eigenvalues --- 0.34644 0.355391000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.11036406D-02 Quartic linear search produced a step of 0.00152. Iteration 1 RMS(Cart)= 0.00000708 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06264 0.00000 -0.00000 0.00000 0.00000 2.06264 R2 2.91545 -0.00000 0.00000 -0.00001 -0.00001 2.91544 R3 2.06264 0.00000 -0.00000 0.00000 0.00000 2.06264 R4 2.06264 0.00000 0.00000 0.00000 0.00000 2.06264 R5 2.06264 0.00000 -0.00000 0.00000 0.00000 2.06264 R6 2.06264 0.00000 -0.00000 0.00000 0.00000 2.06264 R7 2.06264 0.00000 0.00000 0.00000 0.00000 2.06264 A1 1.95082 0.00000 -0.00000 0.00001 0.00001 1.95083 A2 1.86877 0.00000 0.00001 0.00000 0.00001 1.86878 A3 1.86878 0.00000 -0.00001 0.00000 -0.00000 1.86878 A4 1.95083 -0.00000 0.00000 -0.00000 0.00000 1.95083 A5 1.95084 -0.00000 -0.00000 -0.00001 -0.00001 1.95083 A6 1.86878 0.00000 -0.00000 -0.00000 -0.00000 1.86878 A7 1.95082 0.00000 -0.00000 0.00001 0.00001 1.95083 A8 1.95083 -0.00000 0.00000 -0.00000 0.00000 1.95083 A9 1.95084 -0.00000 -0.00000 -0.00001 -0.00001 1.95083 A10 1.86877 0.00000 0.00001 0.00000 0.00001 1.86878 A11 1.86878 0.00000 -0.00001 0.00000 0.00000 1.86878 A12 1.86878 0.00000 -0.00000 -0.00000 -0.00000 1.86878 D1 2.09439 -0.00000 0.00000 0.00000 0.00000 2.09439 D2 -2.09441 0.00000 0.00001 0.00000 0.00001 -2.09440 D3 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 D4 -2.09441 0.00000 0.00001 0.00000 0.00001 -2.09440 D5 -0.00003 0.00000 0.00002 0.00001 0.00003 -0.00001 D6 2.09437 0.00000 0.00002 -0.00000 0.00002 2.09439 D7 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00001 D8 2.09437 0.00000 0.00002 -0.00000 0.00002 2.09439 D9 -2.09441 -0.00000 0.00002 -0.00001 0.00001 -2.09440 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000016 0.001800 YES RMS Displacement 0.000007 0.001200 YES Predicted change in Energy=-3.958547D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0915 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5428 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0915 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0915 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0915 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0915 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0915 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.7738 -DE/DX = 0.0 ! ! A2 A(1,2,5) 107.0728 -DE/DX = 0.0 ! ! A3 A(1,2,6) 107.0735 -DE/DX = 0.0 ! ! A4 A(3,2,5) 111.7742 -DE/DX = 0.0 ! ! A5 A(3,2,6) 111.7748 -DE/DX = 0.0 ! ! A6 A(5,2,6) 107.0734 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.7739 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.774 -DE/DX = 0.0 ! ! A9 A(2,3,8) 111.7748 -DE/DX = 0.0 ! ! A10 A(4,3,7) 107.0729 -DE/DX = 0.0 ! ! A11 A(4,3,8) 107.0733 -DE/DX = 0.0 ! ! A12 A(7,3,8) 107.0735 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 119.9998 -DE/DX = 0.0 ! ! D2 D(1,2,3,7) -120.001 -DE/DX = 0.0 ! ! D3 D(1,2,3,8) -0.0004 -DE/DX = 0.0 ! ! D4 D(5,2,3,4) -120.001 -DE/DX = 0.0 ! ! D5 D(5,2,3,7) -0.0019 -DE/DX = 0.0 ! ! D6 D(5,2,3,8) 119.9987 -DE/DX = 0.0 ! ! D7 D(6,2,3,4) -0.0005 -DE/DX = 0.0 ! ! D8 D(6,2,3,7) 119.9987 -DE/DX = 0.0 ! ! D9 D(6,2,3,8) -120.0008 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00081664 RMS(Int)= 0.00126400 Iteration 2 RMS(Cart)= 0.00000115 RMS(Int)= 0.00126400 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126400 Iteration 1 RMS(Cart)= 0.00047942 RMS(Int)= 0.00074184 Iteration 2 RMS(Cart)= 0.00028148 RMS(Int)= 0.00082688 Iteration 3 RMS(Cart)= 0.00016526 RMS(Int)= 0.00094146 Iteration 4 RMS(Cart)= 0.00009702 RMS(Int)= 0.00102377 Iteration 5 RMS(Cart)= 0.00005695 RMS(Int)= 0.00107603 Iteration 6 RMS(Cart)= 0.00003343 RMS(Int)= 0.00110785 Iteration 7 RMS(Cart)= 0.00001963 RMS(Int)= 0.00112689 Iteration 8 RMS(Cart)= 0.00001152 RMS(Int)= 0.00113819 Iteration 9 RMS(Cart)= 0.00000676 RMS(Int)= 0.00114485 Iteration 10 RMS(Cart)= 0.00000397 RMS(Int)= 0.00114878 Iteration 11 RMS(Cart)= 0.00000233 RMS(Int)= 0.00115109 Iteration 12 RMS(Cart)= 0.00000137 RMS(Int)= 0.00115245 Iteration 13 RMS(Cart)= 0.00000080 RMS(Int)= 0.00115325 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.190306 -0.877948 0.472398 2 6 0 0.000414 0.001364 1.090311 3 6 0 1.432983 -0.001363 1.662958 4 1 0 1.997095 0.877948 1.346774 5 1 0 -0.750553 0.001650 1.882415 6 1 0 -0.187722 0.879575 0.470046 7 1 0 1.431007 -0.001648 2.754459 8 1 0 1.996843 -0.879574 1.343290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091504 0.000000 3 C 2.195656 1.542786 0.000000 4 H 2.938100 2.195657 1.091504 0.000000 5 H 1.753772 1.091503 2.194539 2.933322 0.000000 6 H 1.757526 1.091503 2.196765 2.354162 1.755653 7 H 2.933319 2.194537 1.091503 1.753774 2.349398 8 H 2.354162 2.196766 1.091503 1.757526 2.935199 6 7 8 6 H 0.000000 7 H 2.935196 0.000000 8 H 2.937598 1.755654 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.3438707 19.6280471 19.6179493 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0427050922 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.67D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000502 0.000549 -0.001255 Rot= 1.000000 -0.000046 -0.000000 0.000115 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8541215636 A.U. after 6 cycles NFock= 6 Conv=0.33D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000097400 0.000160860 -0.000270962 2 6 -0.000135245 -0.000344937 0.000337157 3 6 -0.000134457 0.000344941 0.000337568 4 1 0.000116199 -0.000160874 -0.000263276 5 1 -0.000054143 0.000166895 0.000038232 6 1 0.000091656 -0.000143603 -0.000104838 7 1 0.000012719 -0.000166888 0.000065104 8 1 0.000005870 0.000143605 -0.000138985 ------------------------------------------------------------------- Cartesian Forces: Max 0.000344941 RMS 0.000189729 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000298088 RMS 0.000108190 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 242 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01110 0.05273 0.05287 0.05306 0.15966 Eigenvalues --- 0.16000 0.16000 0.16000 0.16080 0.16613 Eigenvalues --- 0.28292 0.34628 0.34636 0.34636 0.34636 Eigenvalues --- 0.34644 0.355391000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.89627044D-06 EMin= 1.11042775D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00388692 RMS(Int)= 0.00001213 Iteration 2 RMS(Cart)= 0.00001143 RMS(Int)= 0.00000244 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000244 Iteration 1 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000072 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06264 0.00001 0.00000 -0.00001 -0.00001 2.06264 R2 2.91544 0.00000 0.00000 0.00000 0.00000 2.91544 R3 2.06264 0.00007 0.00000 -0.00004 -0.00004 2.06260 R4 2.06264 -0.00007 0.00000 0.00004 0.00004 2.06268 R5 2.06264 0.00001 0.00000 -0.00001 -0.00001 2.06264 R6 2.06264 0.00007 0.00000 -0.00004 -0.00004 2.06260 R7 2.06264 -0.00007 0.00000 0.00004 0.00004 2.06268 A1 1.95083 0.00001 0.00000 -0.00001 -0.00002 1.95082 A2 1.86588 0.00012 0.00000 0.00347 0.00346 1.86934 A3 1.87167 -0.00013 0.00000 -0.00343 -0.00343 1.86824 A4 1.94926 0.00010 0.00000 0.00182 0.00182 1.95108 A5 1.95239 -0.00011 0.00000 -0.00181 -0.00181 1.95058 A6 1.86878 0.00001 0.00000 -0.00002 -0.00002 1.86876 A7 1.95083 0.00001 0.00000 -0.00001 -0.00002 1.95082 A8 1.94926 0.00010 0.00000 0.00182 0.00182 1.95108 A9 1.95239 -0.00011 0.00000 -0.00181 -0.00181 1.95058 A10 1.86588 0.00012 0.00000 0.00347 0.00346 1.86934 A11 1.87167 -0.00013 0.00000 -0.00343 -0.00343 1.86824 A12 1.86878 0.00001 0.00000 -0.00002 -0.00002 1.86877 D1 2.10312 -0.00030 0.00000 0.00000 0.00000 2.10312 D2 -2.09046 -0.00007 0.00000 0.00567 0.00567 -2.08478 D3 0.00394 -0.00007 0.00000 0.00566 0.00566 0.00960 D4 -2.09046 -0.00007 0.00000 0.00567 0.00567 -2.08479 D5 -0.00084 0.00015 0.00000 0.01134 0.01134 0.01050 D6 2.09355 0.00016 0.00000 0.01133 0.01133 2.10488 D7 0.00393 -0.00007 0.00000 0.00566 0.00566 0.00959 D8 2.09355 0.00016 0.00000 0.01133 0.01133 2.10488 D9 -2.09525 0.00016 0.00000 0.01132 0.01132 -2.08393 Item Value Threshold Converged? Maximum Force 0.000132 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.008848 0.001800 NO RMS Displacement 0.003888 0.001200 NO Predicted change in Energy=-3.948522D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.190117 -0.879020 0.474117 2 6 0 -0.000154 0.000664 1.091728 3 6 0 1.432418 -0.000663 1.664376 4 1 0 1.995773 0.879020 1.347889 5 1 0 -0.752537 0.006331 1.882439 6 1 0 -0.185357 0.876277 0.466887 7 1 0 1.432427 -0.006330 2.755844 8 1 0 1.997307 -0.876277 1.339371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091500 0.000000 3 C 2.195643 1.542787 0.000000 4 H 2.938077 2.195644 1.091501 0.000000 5 H 1.756000 1.091483 2.195821 2.932667 0.000000 6 H 1.755318 1.091524 2.195495 2.352339 1.755644 7 H 2.932664 2.195819 1.091483 1.756001 2.353097 8 H 2.352339 2.195496 1.091525 1.755318 2.938633 6 7 8 6 H 0.000000 7 H 2.938630 0.000000 8 H 2.932012 1.755646 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.3437046 19.6238922 19.6220889 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0426960564 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.67D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000595 -0.000648 0.001488 Rot= 1.000000 0.000054 -0.000000 -0.000135 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8541255135 A.U. after 5 cycles NFock= 5 Conv=0.91D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000031076 -0.000047547 0.000076607 2 6 0.000032888 0.000069815 -0.000076511 3 6 0.000028893 -0.000069814 -0.000078014 4 1 -0.000030295 0.000047548 0.000077061 5 1 -0.000000309 0.000000492 0.000000350 6 1 0.000000640 0.000000437 0.000000148 7 1 -0.000000172 -0.000000491 0.000000543 8 1 -0.000000569 -0.000000440 -0.000000183 ------------------------------------------------------------------- Cartesian Forces: Max 0.000078014 RMS 0.000041743 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000075258 RMS 0.000022141 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 242 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.95D-06 DEPred=-3.95D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.65D-02 DXNew= 5.0454D-01 7.9507D-02 Trust test= 1.00D+00 RLast= 2.65D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01110 0.05287 0.05287 0.05292 0.15964 Eigenvalues --- 0.16000 0.16000 0.16000 0.16079 0.16611 Eigenvalues --- 0.28291 0.34628 0.34636 0.34636 0.34636 Eigenvalues --- 0.34644 0.355391000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.11000379D-02 Quartic linear search produced a step of 0.00148. Iteration 1 RMS(Cart)= 0.00000692 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06264 0.00000 -0.00000 0.00000 0.00000 2.06264 R2 2.91544 -0.00000 0.00000 -0.00001 -0.00001 2.91544 R3 2.06260 0.00000 -0.00000 0.00000 0.00000 2.06260 R4 2.06268 0.00000 0.00000 0.00000 0.00000 2.06268 R5 2.06264 0.00000 -0.00000 0.00000 0.00000 2.06264 R6 2.06260 0.00000 -0.00000 0.00000 0.00000 2.06261 R7 2.06268 0.00000 0.00000 0.00000 0.00000 2.06268 A1 1.95082 0.00000 -0.00000 0.00001 0.00001 1.95082 A2 1.86934 -0.00003 0.00001 0.00000 0.00001 1.86935 A3 1.86824 0.00003 -0.00001 0.00000 -0.00000 1.86824 A4 1.95108 -0.00001 0.00000 -0.00000 0.00000 1.95108 A5 1.95058 0.00001 -0.00000 -0.00001 -0.00001 1.95057 A6 1.86876 0.00000 -0.00000 -0.00000 -0.00000 1.86876 A7 1.95082 0.00000 -0.00000 0.00001 0.00001 1.95082 A8 1.95108 -0.00001 0.00000 -0.00000 0.00000 1.95108 A9 1.95058 0.00001 -0.00000 -0.00001 -0.00001 1.95057 A10 1.86934 -0.00003 0.00001 0.00000 0.00001 1.86935 A11 1.86824 0.00003 -0.00001 0.00000 -0.00000 1.86824 A12 1.86877 0.00000 -0.00000 -0.00000 -0.00000 1.86876 D1 2.10312 0.00008 0.00000 0.00000 0.00000 2.10312 D2 -2.08478 0.00003 0.00001 0.00000 0.00001 -2.08477 D3 0.00960 0.00003 0.00001 -0.00001 0.00000 0.00960 D4 -2.08479 0.00003 0.00001 0.00000 0.00001 -2.08477 D5 0.01050 -0.00001 0.00002 0.00001 0.00003 0.01052 D6 2.10488 -0.00001 0.00002 -0.00000 0.00002 2.10489 D7 0.00959 0.00003 0.00001 -0.00001 0.00000 0.00960 D8 2.10488 -0.00001 0.00002 -0.00000 0.00002 2.10489 D9 -2.08393 -0.00001 0.00002 -0.00001 0.00001 -2.08392 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000016 0.001800 YES RMS Displacement 0.000007 0.001200 YES Predicted change in Energy=-2.637301D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0915 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5428 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0915 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0915 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0915 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0915 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0915 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.7735 -DE/DX = 0.0 ! ! A2 A(1,2,5) 107.1054 -DE/DX = 0.0 ! ! A3 A(1,2,6) 107.0423 -DE/DX = 0.0 ! ! A4 A(3,2,5) 111.7888 -DE/DX = 0.0 ! ! A5 A(3,2,6) 111.7602 -DE/DX = 0.0 ! ! A6 A(5,2,6) 107.0723 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.7735 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.7887 -DE/DX = 0.0 ! ! A9 A(2,3,8) 111.7602 -DE/DX = 0.0 ! ! A10 A(4,3,7) 107.1055 -DE/DX = 0.0 ! ! A11 A(4,3,8) 107.0421 -DE/DX = 0.0 ! ! A12 A(7,3,8) 107.0724 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 120.4998 -DE/DX = 0.0001 ! ! D2 D(1,2,3,7) -119.4494 -DE/DX = 0.0 ! ! D3 D(1,2,3,8) 0.5498 -DE/DX = 0.0 ! ! D4 D(5,2,3,4) -119.4494 -DE/DX = 0.0 ! ! D5 D(5,2,3,7) 0.6014 -DE/DX = 0.0 ! ! D6 D(5,2,3,8) 120.6006 -DE/DX = 0.0 ! ! D7 D(6,2,3,4) 0.5497 -DE/DX = 0.0 ! ! D8 D(6,2,3,7) 120.6005 -DE/DX = 0.0 ! ! D9 D(6,2,3,8) -119.4003 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00081730 RMS(Int)= 0.00126400 Iteration 2 RMS(Cart)= 0.00000115 RMS(Int)= 0.00126400 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126400 Iteration 1 RMS(Cart)= 0.00047980 RMS(Int)= 0.00074183 Iteration 2 RMS(Cart)= 0.00028171 RMS(Int)= 0.00082688 Iteration 3 RMS(Cart)= 0.00016539 RMS(Int)= 0.00094146 Iteration 4 RMS(Cart)= 0.00009709 RMS(Int)= 0.00102377 Iteration 5 RMS(Cart)= 0.00005700 RMS(Int)= 0.00107603 Iteration 6 RMS(Cart)= 0.00003346 RMS(Int)= 0.00110785 Iteration 7 RMS(Cart)= 0.00001964 RMS(Int)= 0.00112689 Iteration 8 RMS(Cart)= 0.00001153 RMS(Int)= 0.00113819 Iteration 9 RMS(Cart)= 0.00000677 RMS(Int)= 0.00114485 Iteration 10 RMS(Cart)= 0.00000397 RMS(Int)= 0.00114878 Iteration 11 RMS(Cart)= 0.00000233 RMS(Int)= 0.00115109 Iteration 12 RMS(Cart)= 0.00000137 RMS(Int)= 0.00115245 Iteration 13 RMS(Cart)= 0.00000080 RMS(Int)= 0.00115325 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.191698 -0.880306 0.476235 2 6 0 0.000327 0.001252 1.090531 3 6 0 1.432895 -0.001252 1.663176 4 1 0 1.995458 0.880305 1.350514 5 1 0 -0.750816 0.006818 1.882420 6 1 0 -0.185971 0.876847 0.465988 7 1 0 1.431194 -0.006817 2.754645 8 1 0 1.998372 -0.876846 1.339143 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091502 0.000000 3 C 2.195647 1.542783 0.000000 4 H 2.940708 2.195648 1.091502 0.000000 5 H 1.754126 1.091484 2.194704 2.930516 0.000000 6 H 1.757192 1.091525 2.196598 2.353939 1.755642 7 H 2.930513 2.194703 1.091484 1.754127 2.349921 8 H 2.353938 2.196599 1.091525 1.757191 2.938375 6 7 8 6 H 0.000000 7 H 2.938372 0.000000 8 H 2.934142 1.755644 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.3436689 19.6271827 19.6189510 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0427345099 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.67D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000503 0.000545 -0.001258 Rot= 1.000000 -0.000045 0.000000 0.000114 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8541239681 A.U. after 5 cycles NFock= 5 Conv=0.96D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000067059 0.000112257 -0.000194051 2 6 -0.000103959 -0.000268993 0.000260888 3 6 -0.000104544 0.000268996 0.000260748 4 1 0.000085160 -0.000112269 -0.000186639 5 1 -0.000053558 0.000167056 0.000037488 6 1 0.000091196 -0.000144321 -0.000104308 7 1 0.000012809 -0.000167051 0.000064161 8 1 0.000005837 0.000144324 -0.000138287 ------------------------------------------------------------------- Cartesian Forces: Max 0.000268996 RMS 0.000152251 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000222104 RMS 0.000090973 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 243 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01110 0.05276 0.05287 0.05303 0.15966 Eigenvalues --- 0.16000 0.16000 0.16000 0.16079 0.16611 Eigenvalues --- 0.28291 0.34628 0.34636 0.34636 0.34636 Eigenvalues --- 0.34644 0.355391000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.89256747D-06 EMin= 1.11007298D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00388795 RMS(Int)= 0.00001213 Iteration 2 RMS(Cart)= 0.00001143 RMS(Int)= 0.00000244 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000244 Iteration 1 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000072 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06264 0.00001 0.00000 -0.00001 -0.00001 2.06263 R2 2.91544 -0.00000 0.00000 -0.00001 -0.00001 2.91543 R3 2.06261 0.00006 0.00000 -0.00004 -0.00004 2.06257 R4 2.06268 -0.00007 0.00000 0.00004 0.00004 2.06272 R5 2.06264 0.00001 0.00000 -0.00001 -0.00001 2.06263 R6 2.06261 0.00006 0.00000 -0.00004 -0.00004 2.06257 R7 2.06268 -0.00007 0.00000 0.00004 0.00004 2.06273 A1 1.95082 0.00001 0.00000 -0.00001 -0.00002 1.95081 A2 1.86645 0.00009 0.00000 0.00347 0.00346 1.86991 A3 1.87113 -0.00010 0.00000 -0.00342 -0.00343 1.86770 A4 1.94952 0.00008 0.00000 0.00182 0.00182 1.95134 A5 1.95214 -0.00009 0.00000 -0.00181 -0.00181 1.95032 A6 1.86876 0.00001 0.00000 -0.00001 -0.00001 1.86875 A7 1.95083 0.00001 0.00000 -0.00001 -0.00002 1.95081 A8 1.94952 0.00008 0.00000 0.00182 0.00182 1.95133 A9 1.95214 -0.00009 0.00000 -0.00181 -0.00181 1.95032 A10 1.86645 0.00009 0.00000 0.00347 0.00346 1.86991 A11 1.87112 -0.00010 0.00000 -0.00342 -0.00343 1.86770 A12 1.86876 0.00001 0.00000 -0.00001 -0.00001 1.86875 D1 2.11184 -0.00022 0.00000 0.00000 0.00000 2.11185 D2 -2.08083 -0.00004 0.00000 0.00567 0.00567 -2.07516 D3 0.01354 -0.00003 0.00000 0.00566 0.00566 0.01920 D4 -2.08083 -0.00004 0.00000 0.00567 0.00567 -2.07516 D5 0.00968 0.00014 0.00000 0.01134 0.01134 0.02103 D6 2.10405 0.00015 0.00000 0.01133 0.01133 2.11538 D7 0.01354 -0.00003 0.00000 0.00566 0.00566 0.01920 D8 2.10405 0.00015 0.00000 0.01133 0.01133 2.11538 D9 -2.08477 0.00015 0.00000 0.01132 0.01132 -2.07345 Item Value Threshold Converged? Maximum Force 0.000132 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.008855 0.001800 NO RMS Displacement 0.003889 0.001200 NO Predicted change in Energy=-3.947049D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.191510 -0.881370 0.477958 2 6 0 -0.000239 0.000557 1.091953 3 6 0 1.432325 -0.000557 1.664597 4 1 0 1.994134 0.881370 1.351632 5 1 0 -0.752790 0.011504 1.882422 6 1 0 -0.183596 0.873531 0.462850 7 1 0 1.432623 -0.011503 2.756007 8 1 0 1.998815 -0.873531 1.335233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091499 0.000000 3 C 2.195628 1.542778 0.000000 4 H 2.940679 2.195629 1.091499 0.000000 5 H 1.756354 1.091465 2.195979 2.929846 0.000000 6 H 1.754984 1.091547 2.195320 2.352127 1.755636 7 H 2.929844 2.195977 1.091465 1.756355 2.353659 8 H 2.352128 2.195321 1.091547 1.754983 2.941774 6 7 8 6 H 0.000000 7 H 2.941771 0.000000 8 H 2.928515 1.755638 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.3432993 19.6250010 19.6214067 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0428012672 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.67D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000596 -0.000643 0.001492 Rot= 1.000000 0.000054 -0.000000 -0.000134 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8541279162 A.U. after 6 cycles NFock= 6 Conv=0.47D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000062219 -0.000094365 0.000154247 2 6 0.000064139 0.000141092 -0.000154137 3 6 0.000059763 -0.000141091 -0.000155793 4 1 -0.000061254 0.000094366 0.000154775 5 1 -0.000000338 0.000000485 0.000000319 6 1 0.000000583 0.000000422 0.000000174 7 1 -0.000000129 -0.000000486 0.000000540 8 1 -0.000000545 -0.000000423 -0.000000126 ------------------------------------------------------------------- Cartesian Forces: Max 0.000155793 RMS 0.000083843 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000151081 RMS 0.000044434 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 243 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.95D-06 DEPred=-3.95D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.65D-02 DXNew= 5.0454D-01 7.9506D-02 Trust test= 1.00D+00 RLast= 2.65D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01110 0.05284 0.05288 0.05295 0.15964 Eigenvalues --- 0.16000 0.16000 0.16000 0.16078 0.16609 Eigenvalues --- 0.28291 0.34628 0.34636 0.34636 0.34636 Eigenvalues --- 0.34644 0.355381000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.10973253D-02 Quartic linear search produced a step of 0.00145. Iteration 1 RMS(Cart)= 0.00000682 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06263 0.00000 -0.00000 0.00000 0.00000 2.06263 R2 2.91543 -0.00000 -0.00000 -0.00001 -0.00001 2.91542 R3 2.06257 0.00000 -0.00000 0.00000 0.00000 2.06257 R4 2.06272 0.00000 0.00000 0.00000 0.00000 2.06272 R5 2.06263 0.00000 -0.00000 0.00000 0.00000 2.06264 R6 2.06257 0.00000 -0.00000 0.00000 0.00000 2.06257 R7 2.06273 0.00000 0.00000 0.00000 0.00000 2.06273 A1 1.95081 0.00000 -0.00000 0.00001 0.00001 1.95082 A2 1.86991 -0.00005 0.00001 0.00000 0.00001 1.86992 A3 1.86770 0.00005 -0.00000 0.00000 -0.00000 1.86770 A4 1.95134 -0.00003 0.00000 -0.00000 0.00000 1.95134 A5 1.95032 0.00003 -0.00000 -0.00001 -0.00001 1.95031 A6 1.86875 0.00000 -0.00000 -0.00000 -0.00000 1.86874 A7 1.95081 0.00000 -0.00000 0.00001 0.00001 1.95082 A8 1.95133 -0.00003 0.00000 -0.00000 0.00000 1.95133 A9 1.95032 0.00003 -0.00000 -0.00001 -0.00001 1.95031 A10 1.86991 -0.00005 0.00001 0.00000 0.00001 1.86992 A11 1.86770 0.00005 -0.00000 0.00000 -0.00000 1.86770 A12 1.86875 0.00000 -0.00000 -0.00000 -0.00000 1.86875 D1 2.11185 0.00015 0.00000 0.00000 0.00000 2.11185 D2 -2.07516 0.00007 0.00001 0.00001 0.00001 -2.07514 D3 0.01920 0.00007 0.00001 -0.00001 0.00000 0.01920 D4 -2.07516 0.00007 0.00001 0.00001 0.00001 -2.07514 D5 0.02103 -0.00001 0.00002 0.00001 0.00003 0.02105 D6 2.11538 -0.00001 0.00002 -0.00000 0.00002 2.11540 D7 0.01920 0.00007 0.00001 -0.00001 0.00000 0.01920 D8 2.11538 -0.00001 0.00002 -0.00000 0.00002 2.11539 D9 -2.07345 -0.00001 0.00002 -0.00001 0.00000 -2.07345 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000015 0.001800 YES RMS Displacement 0.000007 0.001200 YES Predicted change in Energy=-4.878490D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0915 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5428 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0915 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0915 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0915 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0915 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0915 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.773 -DE/DX = 0.0 ! ! A2 A(1,2,5) 107.1381 -DE/DX = -0.0001 ! ! A3 A(1,2,6) 107.0113 -DE/DX = 0.0001 ! ! A4 A(3,2,5) 111.8033 -DE/DX = 0.0 ! ! A5 A(3,2,6) 111.7453 -DE/DX = 0.0 ! ! A6 A(5,2,6) 107.0713 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.7731 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.8032 -DE/DX = 0.0 ! ! A9 A(2,3,8) 111.7454 -DE/DX = 0.0 ! ! A10 A(4,3,7) 107.1382 -DE/DX = -0.0001 ! ! A11 A(4,3,8) 107.0112 -DE/DX = 0.0001 ! ! A12 A(7,3,8) 107.0714 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 120.9998 -DE/DX = 0.0002 ! ! D2 D(1,2,3,7) -118.8977 -DE/DX = 0.0001 ! ! D3 D(1,2,3,8) 1.1 -DE/DX = 0.0001 ! ! D4 D(5,2,3,4) -118.8978 -DE/DX = 0.0001 ! ! D5 D(5,2,3,7) 1.2047 -DE/DX = 0.0 ! ! D6 D(5,2,3,8) 121.2024 -DE/DX = 0.0 ! ! D7 D(6,2,3,4) 1.0999 -DE/DX = 0.0001 ! ! D8 D(6,2,3,7) 121.2023 -DE/DX = 0.0 ! ! D9 D(6,2,3,8) -118.8 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00081796 RMS(Int)= 0.00126400 Iteration 2 RMS(Cart)= 0.00000115 RMS(Int)= 0.00126400 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126400 Iteration 1 RMS(Cart)= 0.00048019 RMS(Int)= 0.00074184 Iteration 2 RMS(Cart)= 0.00028193 RMS(Int)= 0.00082688 Iteration 3 RMS(Cart)= 0.00016552 RMS(Int)= 0.00094146 Iteration 4 RMS(Cart)= 0.00009717 RMS(Int)= 0.00102377 Iteration 5 RMS(Cart)= 0.00005705 RMS(Int)= 0.00107603 Iteration 6 RMS(Cart)= 0.00003349 RMS(Int)= 0.00110785 Iteration 7 RMS(Cart)= 0.00001966 RMS(Int)= 0.00112689 Iteration 8 RMS(Cart)= 0.00001154 RMS(Int)= 0.00113819 Iteration 9 RMS(Cart)= 0.00000677 RMS(Int)= 0.00114486 Iteration 10 RMS(Cart)= 0.00000398 RMS(Int)= 0.00114878 Iteration 11 RMS(Cart)= 0.00000233 RMS(Int)= 0.00115110 Iteration 12 RMS(Cart)= 0.00000137 RMS(Int)= 0.00115245 Iteration 13 RMS(Cart)= 0.00000080 RMS(Int)= 0.00115325 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.193089 -0.882646 0.480084 2 6 0 0.000244 0.001141 1.090752 3 6 0 1.432803 -0.001141 1.663394 4 1 0 1.993812 0.882646 1.354261 5 1 0 -0.751066 0.011986 1.882404 6 1 0 -0.184216 0.874097 0.461946 7 1 0 1.431386 -0.011985 2.754805 8 1 0 1.999887 -0.874097 1.335006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091500 0.000000 3 C 2.195632 1.542774 0.000000 4 H 2.943294 2.195633 1.091501 0.000000 5 H 1.754482 1.091465 2.194863 2.927685 0.000000 6 H 1.756859 1.091547 2.196422 2.353743 1.755635 7 H 2.927683 2.194861 1.091466 1.754483 2.350480 8 H 2.353744 2.196423 1.091548 1.756859 2.941519 6 7 8 6 H 0.000000 7 H 2.941516 0.000000 8 H 2.930652 1.755637 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.3432176 19.6264731 19.6200842 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0428354866 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.67D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000504 0.000540 -0.001262 Rot= 1.000000 -0.000045 0.000000 0.000113 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8541279736 A.U. after 5 cycles NFock= 5 Conv=0.55D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000036592 0.000064393 -0.000116841 2 6 -0.000072582 -0.000194213 0.000184196 3 6 -0.000074407 0.000194215 0.000183559 4 1 0.000054007 -0.000064403 -0.000109699 5 1 -0.000053038 0.000167211 0.000036840 6 1 0.000090722 -0.000145008 -0.000103795 7 1 0.000012880 -0.000167206 0.000063332 8 1 0.000005827 0.000145010 -0.000137590 ------------------------------------------------------------------- Cartesian Forces: Max 0.000194215 RMS 0.000118390 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000146298 RMS 0.000076471 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 244 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01110 0.05279 0.05288 0.05300 0.15966 Eigenvalues --- 0.16000 0.16000 0.16000 0.16078 0.16609 Eigenvalues --- 0.28291 0.34628 0.34636 0.34636 0.34636 Eigenvalues --- 0.34644 0.355381000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.88761873D-06 EMin= 1.10980714D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00388852 RMS(Int)= 0.00001214 Iteration 2 RMS(Cart)= 0.00001143 RMS(Int)= 0.00000244 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000244 Iteration 1 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000072 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06264 0.00001 0.00000 -0.00000 -0.00000 2.06263 R2 2.91542 -0.00000 0.00000 -0.00002 -0.00002 2.91540 R3 2.06257 0.00006 0.00000 -0.00003 -0.00003 2.06254 R4 2.06272 -0.00007 0.00000 0.00004 0.00004 2.06277 R5 2.06264 0.00001 0.00000 -0.00000 -0.00000 2.06263 R6 2.06257 0.00006 0.00000 -0.00003 -0.00003 2.06254 R7 2.06273 -0.00007 0.00000 0.00004 0.00004 2.06277 A1 1.95082 0.00001 0.00000 -0.00001 -0.00002 1.95080 A2 1.86703 0.00007 0.00000 0.00347 0.00346 1.87049 A3 1.87059 -0.00008 0.00000 -0.00342 -0.00343 1.86716 A4 1.94977 0.00007 0.00000 0.00181 0.00181 1.95159 A5 1.95188 -0.00008 0.00000 -0.00181 -0.00182 1.95006 A6 1.86874 0.00001 0.00000 -0.00001 -0.00001 1.86873 A7 1.95082 0.00001 0.00000 -0.00001 -0.00002 1.95080 A8 1.94977 0.00007 0.00000 0.00181 0.00181 1.95158 A9 1.95188 -0.00008 0.00000 -0.00181 -0.00182 1.95006 A10 1.86703 0.00007 0.00000 0.00347 0.00346 1.87049 A11 1.87059 -0.00008 0.00000 -0.00342 -0.00343 1.86716 A12 1.86875 0.00001 0.00000 -0.00001 -0.00001 1.86874 D1 2.12057 -0.00015 0.00000 0.00000 0.00000 2.12057 D2 -2.07120 -0.00000 0.00000 0.00567 0.00567 -2.06553 D3 0.02314 0.00000 0.00000 0.00566 0.00566 0.02880 D4 -2.07120 -0.00000 0.00000 0.00567 0.00567 -2.06553 D5 0.02021 0.00014 0.00000 0.01134 0.01134 0.03155 D6 2.11456 0.00014 0.00000 0.01133 0.01133 2.12588 D7 0.02314 0.00000 0.00000 0.00566 0.00566 0.02880 D8 2.11455 0.00014 0.00000 0.01133 0.01133 2.12588 D9 -2.07429 0.00015 0.00000 0.01132 0.01131 -2.06298 Item Value Threshold Converged? Maximum Force 0.000132 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.008862 0.001800 NO RMS Displacement 0.003890 0.001200 NO Predicted change in Energy=-3.944952D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.192903 -0.883702 0.481810 2 6 0 -0.000322 0.000452 1.092179 3 6 0 1.432229 -0.000452 1.664818 4 1 0 1.992487 0.883702 1.355383 5 1 0 -0.753030 0.016676 1.882384 6 1 0 -0.181833 0.870765 0.458829 7 1 0 1.432823 -0.016674 2.756144 8 1 0 2.000309 -0.870765 1.331104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091498 0.000000 3 C 2.195607 1.542763 0.000000 4 H 2.943260 2.195608 1.091498 0.000000 5 H 1.756710 1.091447 2.196130 2.927001 0.000000 6 H 1.754653 1.091569 2.195136 2.351945 1.755632 7 H 2.926999 2.196128 1.091447 1.756711 2.354257 8 H 2.351945 2.195137 1.091570 1.754652 2.944883 6 7 8 6 H 0.000000 7 H 2.944880 0.000000 8 H 2.924984 1.755634 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.3426322 19.6262356 19.6208754 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0429737792 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.67D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000598 -0.000638 0.001497 Rot= 1.000000 0.000053 -0.000000 -0.000133 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8541319192 A.U. after 6 cycles NFock= 6 Conv=0.45D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000093444 -0.000140393 0.000232140 2 6 0.000095434 0.000211135 -0.000231986 3 6 0.000090754 -0.000211135 -0.000233764 4 1 -0.000092327 0.000140394 0.000232729 5 1 -0.000000343 0.000000474 0.000000256 6 1 0.000000532 0.000000432 0.000000199 7 1 -0.000000082 -0.000000475 0.000000498 8 1 -0.000000524 -0.000000433 -0.000000072 ------------------------------------------------------------------- Cartesian Forces: Max 0.000233764 RMS 0.000125780 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000226778 RMS 0.000066694 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 244 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.95D-06 DEPred=-3.94D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.65D-02 DXNew= 5.0454D-01 7.9494D-02 Trust test= 1.00D+00 RLast= 2.65D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01110 0.05281 0.05288 0.05298 0.15963 Eigenvalues --- 0.16000 0.16000 0.16000 0.16078 0.16607 Eigenvalues --- 0.28291 0.34628 0.34636 0.34636 0.34636 Eigenvalues --- 0.34644 0.355371000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.10957712D-02 Quartic linear search produced a step of 0.00139. Iteration 1 RMS(Cart)= 0.00000668 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06263 0.00000 -0.00000 0.00000 0.00000 2.06263 R2 2.91540 -0.00000 -0.00000 -0.00001 -0.00001 2.91539 R3 2.06254 0.00000 -0.00000 0.00000 0.00000 2.06254 R4 2.06277 0.00000 0.00000 0.00000 0.00000 2.06277 R5 2.06263 0.00000 -0.00000 0.00000 0.00000 2.06263 R6 2.06254 0.00000 -0.00000 0.00000 0.00000 2.06254 R7 2.06277 0.00000 0.00000 0.00000 0.00000 2.06277 A1 1.95080 0.00000 -0.00000 0.00001 0.00001 1.95081 A2 1.87049 -0.00008 0.00000 0.00000 0.00001 1.87049 A3 1.86716 0.00008 -0.00000 0.00000 -0.00000 1.86716 A4 1.95159 -0.00004 0.00000 -0.00000 0.00000 1.95159 A5 1.95006 0.00004 -0.00000 -0.00001 -0.00001 1.95005 A6 1.86873 0.00000 -0.00000 -0.00000 -0.00000 1.86873 A7 1.95080 0.00000 -0.00000 0.00001 0.00001 1.95081 A8 1.95158 -0.00004 0.00000 -0.00000 0.00000 1.95158 A9 1.95006 0.00004 -0.00000 -0.00001 -0.00001 1.95005 A10 1.87049 -0.00008 0.00000 0.00000 0.00001 1.87049 A11 1.86716 0.00008 -0.00000 0.00000 -0.00000 1.86716 A12 1.86874 0.00000 -0.00000 -0.00000 -0.00000 1.86873 D1 2.12057 0.00023 0.00000 0.00000 0.00000 2.12057 D2 -2.06553 0.00010 0.00001 0.00001 0.00001 -2.06552 D3 0.02880 0.00010 0.00001 -0.00001 0.00000 0.02880 D4 -2.06553 0.00010 0.00001 0.00001 0.00001 -2.06552 D5 0.03155 -0.00002 0.00002 0.00001 0.00003 0.03158 D6 2.12588 -0.00002 0.00002 -0.00000 0.00002 2.12590 D7 0.02880 0.00010 0.00001 -0.00001 0.00000 0.02880 D8 2.12588 -0.00002 0.00002 -0.00000 0.00002 2.12590 D9 -2.06298 -0.00002 0.00002 -0.00001 0.00000 -2.06297 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000014 0.001800 YES RMS Displacement 0.000007 0.001200 YES Predicted change in Energy=-7.114249D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0915 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5428 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0914 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0916 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0915 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0914 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0916 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.7725 -DE/DX = 0.0 ! ! A2 A(1,2,5) 107.171 -DE/DX = -0.0001 ! ! A3 A(1,2,6) 106.9806 -DE/DX = 0.0001 ! ! A4 A(3,2,5) 111.8176 -DE/DX = 0.0 ! ! A5 A(3,2,6) 111.7302 -DE/DX = 0.0 ! ! A6 A(5,2,6) 107.0705 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.7725 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.8175 -DE/DX = 0.0 ! ! A9 A(2,3,8) 111.7303 -DE/DX = 0.0 ! ! A10 A(4,3,7) 107.171 -DE/DX = -0.0001 ! ! A11 A(4,3,8) 106.9804 -DE/DX = 0.0001 ! ! A12 A(7,3,8) 107.0707 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 121.4998 -DE/DX = 0.0002 ! ! D2 D(1,2,3,7) -118.3461 -DE/DX = 0.0001 ! ! D3 D(1,2,3,8) 1.6501 -DE/DX = 0.0001 ! ! D4 D(5,2,3,4) -118.3461 -DE/DX = 0.0001 ! ! D5 D(5,2,3,7) 1.8079 -DE/DX = 0.0 ! ! D6 D(5,2,3,8) 121.8041 -DE/DX = 0.0 ! ! D7 D(6,2,3,4) 1.65 -DE/DX = 0.0001 ! ! D8 D(6,2,3,7) 121.804 -DE/DX = 0.0 ! ! D9 D(6,2,3,8) -118.1998 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00081861 RMS(Int)= 0.00126400 Iteration 2 RMS(Cart)= 0.00000115 RMS(Int)= 0.00126400 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126400 Iteration 1 RMS(Cart)= 0.00048057 RMS(Int)= 0.00074184 Iteration 2 RMS(Cart)= 0.00028216 RMS(Int)= 0.00082688 Iteration 3 RMS(Cart)= 0.00016565 RMS(Int)= 0.00094146 Iteration 4 RMS(Cart)= 0.00009725 RMS(Int)= 0.00102378 Iteration 5 RMS(Cart)= 0.00005709 RMS(Int)= 0.00107603 Iteration 6 RMS(Cart)= 0.00003352 RMS(Int)= 0.00110786 Iteration 7 RMS(Cart)= 0.00001967 RMS(Int)= 0.00112690 Iteration 8 RMS(Cart)= 0.00001155 RMS(Int)= 0.00113819 Iteration 9 RMS(Cart)= 0.00000678 RMS(Int)= 0.00114486 Iteration 10 RMS(Cart)= 0.00000398 RMS(Int)= 0.00114879 Iteration 11 RMS(Cart)= 0.00000234 RMS(Int)= 0.00115110 Iteration 12 RMS(Cart)= 0.00000137 RMS(Int)= 0.00115246 Iteration 13 RMS(Cart)= 0.00000081 RMS(Int)= 0.00115326 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.194480 -0.884969 0.483943 2 6 0 0.000162 0.001031 1.090975 3 6 0 1.432708 -0.001031 1.663612 4 1 0 1.992160 0.884969 1.358016 5 1 0 -0.751303 0.017154 1.882366 6 1 0 -0.182459 0.871327 0.457921 7 1 0 1.431584 -0.017152 2.754940 8 1 0 2.001389 -0.871327 1.330878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091499 0.000000 3 C 2.195611 1.542759 0.000000 4 H 2.945858 2.195612 1.091499 0.000000 5 H 1.754840 1.091448 2.195014 2.924830 0.000000 6 H 1.756530 1.091570 2.196239 2.353577 1.755630 7 H 2.924828 2.195012 1.091448 1.754841 2.351076 8 H 2.353578 2.196240 1.091570 1.756530 2.944630 6 7 8 6 H 0.000000 7 H 2.944627 0.000000 8 H 2.927130 1.755632 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.3425024 19.6259148 19.6213433 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0430038880 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.67D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000506 0.000536 -0.001265 Rot= 1.000000 -0.000045 0.000000 0.000112 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8541335766 A.U. after 5 cycles NFock= 5 Conv=0.50D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000006045 0.000017348 -0.000039377 2 6 -0.000041131 -0.000120672 0.000107272 3 6 -0.000044165 0.000120673 0.000106150 4 1 0.000022737 -0.000017357 -0.000032521 5 1 -0.000052491 0.000167355 0.000036155 6 1 0.000090246 -0.000145692 -0.000103261 7 1 0.000012955 -0.000167351 0.000062458 8 1 0.000005802 0.000145695 -0.000136877 ------------------------------------------------------------------- Cartesian Forces: Max 0.000167355 RMS 0.000092078 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000139066 RMS 0.000066466 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 245 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01110 0.05282 0.05288 0.05297 0.15965 Eigenvalues --- 0.16000 0.16000 0.16000 0.16078 0.16607 Eigenvalues --- 0.28291 0.34628 0.34636 0.34636 0.34636 Eigenvalues --- 0.34644 0.355371000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.88109828D-06 EMin= 1.10965710D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00388852 RMS(Int)= 0.00001214 Iteration 2 RMS(Cart)= 0.00001142 RMS(Int)= 0.00000244 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000244 Iteration 1 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000072 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06263 0.00001 0.00000 -0.00000 -0.00000 2.06263 R2 2.91539 -0.00000 0.00000 -0.00003 -0.00003 2.91536 R3 2.06254 0.00006 0.00000 -0.00003 -0.00003 2.06250 R4 2.06277 -0.00007 0.00000 0.00004 0.00004 2.06281 R5 2.06263 0.00001 0.00000 -0.00000 -0.00000 2.06263 R6 2.06254 0.00006 0.00000 -0.00003 -0.00003 2.06250 R7 2.06277 -0.00007 0.00000 0.00004 0.00004 2.06281 A1 1.95081 0.00001 0.00000 -0.00002 -0.00002 1.95079 A2 1.86760 0.00004 0.00000 0.00347 0.00346 1.87106 A3 1.87005 -0.00005 0.00000 -0.00342 -0.00342 1.86663 A4 1.95002 0.00005 0.00000 0.00181 0.00181 1.95183 A5 1.95161 -0.00007 0.00000 -0.00182 -0.00182 1.94979 A6 1.86873 0.00001 0.00000 -0.00001 -0.00001 1.86872 A7 1.95081 0.00001 0.00000 -0.00002 -0.00002 1.95079 A8 1.95002 0.00005 0.00000 0.00181 0.00181 1.95183 A9 1.95161 -0.00007 0.00000 -0.00182 -0.00182 1.94979 A10 1.86760 0.00004 0.00000 0.00347 0.00346 1.87106 A11 1.87005 -0.00005 0.00000 -0.00342 -0.00342 1.86663 A12 1.86873 0.00001 0.00000 -0.00001 -0.00001 1.86873 D1 2.12930 -0.00007 0.00000 0.00000 0.00000 2.12930 D2 -2.06157 0.00003 0.00000 0.00567 0.00567 -2.05590 D3 0.03274 0.00003 0.00000 0.00566 0.00565 0.03840 D4 -2.06157 0.00003 0.00000 0.00567 0.00567 -2.05590 D5 0.03074 0.00013 0.00000 0.01134 0.01134 0.04208 D6 2.12506 0.00013 0.00000 0.01132 0.01132 2.13638 D7 0.03274 0.00003 0.00000 0.00566 0.00565 0.03840 D8 2.12506 0.00013 0.00000 0.01132 0.01132 2.13638 D9 -2.06381 0.00014 0.00000 0.01131 0.01131 -2.05251 Item Value Threshold Converged? Maximum Force 0.000132 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.008867 0.001800 NO RMS Displacement 0.003890 0.001200 NO Predicted change in Energy=-3.942068D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.194295 -0.886018 0.485672 2 6 0 -0.000402 0.000347 1.092408 3 6 0 1.432129 -0.000347 1.665039 4 1 0 1.990834 0.886017 1.359141 5 1 0 -0.753257 0.021846 1.882323 6 1 0 -0.180067 0.867979 0.454826 7 1 0 1.433029 -0.021844 2.756257 8 1 0 2.001789 -0.867979 1.326987 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091497 0.000000 3 C 2.195581 1.542742 0.000000 4 H 2.945818 2.195581 1.091497 0.000000 5 H 1.757068 1.091430 2.196274 2.924131 0.000000 6 H 1.754325 1.091593 2.194945 2.351791 1.755630 7 H 2.924129 2.196272 1.091430 1.757069 2.354892 8 H 2.351791 2.194946 1.091593 1.754325 2.947960 6 7 8 6 H 0.000000 7 H 2.947956 0.000000 8 H 2.921422 1.755632 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.3417071 19.6275967 19.6204991 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0432156672 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.67D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000600 -0.000632 0.001501 Rot= 1.000000 0.000053 -0.000000 -0.000132 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8541375190 A.U. after 5 cycles NFock= 5 Conv=0.96D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000124728 -0.000185557 0.000310185 2 6 0.000126781 0.000279869 -0.000310071 3 6 0.000121869 -0.000279869 -0.000311941 4 1 -0.000123461 0.000185558 0.000310834 5 1 -0.000000401 0.000000468 0.000000260 6 1 0.000000472 0.000000436 0.000000211 7 1 -0.000000043 -0.000000468 0.000000542 8 1 -0.000000489 -0.000000437 -0.000000021 ------------------------------------------------------------------- Cartesian Forces: Max 0.000311941 RMS 0.000167522 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000302264 RMS 0.000088893 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 245 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.94D-06 DEPred=-3.94D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.65D-02 DXNew= 5.0454D-01 7.9471D-02 Trust test= 1.00D+00 RLast= 2.65D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01110 0.05278 0.05288 0.05301 0.15963 Eigenvalues --- 0.16000 0.16000 0.16000 0.16077 0.16605 Eigenvalues --- 0.28291 0.34628 0.34636 0.34636 0.34636 Eigenvalues --- 0.34644 0.355361000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.10952545D-02 Quartic linear search produced a step of 0.00135. Iteration 1 RMS(Cart)= 0.00000658 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06263 0.00000 -0.00000 0.00000 0.00000 2.06263 R2 2.91536 -0.00000 -0.00000 -0.00001 -0.00001 2.91535 R3 2.06250 0.00000 -0.00000 0.00000 0.00000 2.06250 R4 2.06281 0.00000 0.00000 0.00000 0.00000 2.06281 R5 2.06263 0.00000 -0.00000 0.00000 0.00000 2.06263 R6 2.06250 0.00000 -0.00000 0.00000 0.00000 2.06250 R7 2.06281 0.00000 0.00000 0.00000 0.00000 2.06281 A1 1.95079 0.00000 -0.00000 0.00001 0.00001 1.95080 A2 1.87106 -0.00010 0.00000 0.00000 0.00000 1.87107 A3 1.86663 0.00010 -0.00000 0.00000 -0.00000 1.86663 A4 1.95183 -0.00005 0.00000 -0.00000 0.00000 1.95183 A5 1.94979 0.00005 -0.00000 -0.00001 -0.00001 1.94978 A6 1.86872 0.00000 -0.00000 -0.00000 -0.00000 1.86872 A7 1.95079 0.00000 -0.00000 0.00001 0.00001 1.95080 A8 1.95183 -0.00005 0.00000 -0.00000 0.00000 1.95183 A9 1.94979 0.00005 -0.00000 -0.00001 -0.00001 1.94978 A10 1.87106 -0.00010 0.00000 0.00000 0.00000 1.87107 A11 1.86663 0.00010 -0.00000 0.00000 -0.00000 1.86663 A12 1.86873 0.00000 -0.00000 -0.00000 -0.00000 1.86872 D1 2.12930 0.00030 0.00000 0.00000 0.00000 2.12930 D2 -2.05590 0.00014 0.00001 0.00001 0.00001 -2.05589 D3 0.03840 0.00014 0.00001 -0.00001 0.00000 0.03840 D4 -2.05590 0.00014 0.00001 0.00001 0.00001 -2.05589 D5 0.04208 -0.00003 0.00002 0.00001 0.00003 0.04211 D6 2.13638 -0.00003 0.00002 -0.00000 0.00001 2.13640 D7 0.03840 0.00014 0.00001 -0.00001 0.00000 0.03840 D8 2.13638 -0.00003 0.00002 -0.00000 0.00001 2.13639 D9 -2.05251 -0.00003 0.00002 -0.00001 0.00000 -2.05250 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000013 0.001800 YES RMS Displacement 0.000007 0.001200 YES Predicted change in Energy=-9.340970D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0915 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5427 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0914 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0916 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0915 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0914 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0916 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.7719 -DE/DX = 0.0 ! ! A2 A(1,2,5) 107.2039 -DE/DX = -0.0001 ! ! A3 A(1,2,6) 106.9501 -DE/DX = 0.0001 ! ! A4 A(3,2,5) 111.8317 -DE/DX = -0.0001 ! ! A5 A(3,2,6) 111.7149 -DE/DX = 0.0001 ! ! A6 A(5,2,6) 107.0699 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.7719 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.8316 -DE/DX = -0.0001 ! ! A9 A(2,3,8) 111.715 -DE/DX = 0.0001 ! ! A10 A(4,3,7) 107.2039 -DE/DX = -0.0001 ! ! A11 A(4,3,8) 106.95 -DE/DX = 0.0001 ! ! A12 A(7,3,8) 107.0701 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 121.9998 -DE/DX = 0.0003 ! ! D2 D(1,2,3,7) -117.7946 -DE/DX = 0.0001 ! ! D3 D(1,2,3,8) 2.2 -DE/DX = 0.0001 ! ! D4 D(5,2,3,4) -117.7946 -DE/DX = 0.0001 ! ! D5 D(5,2,3,7) 2.411 -DE/DX = 0.0 ! ! D6 D(5,2,3,8) 122.4056 -DE/DX = 0.0 ! ! D7 D(6,2,3,4) 2.1999 -DE/DX = 0.0001 ! ! D8 D(6,2,3,7) 122.4055 -DE/DX = 0.0 ! ! D9 D(6,2,3,8) -117.5999 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00081927 RMS(Int)= 0.00126400 Iteration 2 RMS(Cart)= 0.00000115 RMS(Int)= 0.00126400 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126400 Iteration 1 RMS(Cart)= 0.00048096 RMS(Int)= 0.00074184 Iteration 2 RMS(Cart)= 0.00028238 RMS(Int)= 0.00082689 Iteration 3 RMS(Cart)= 0.00016579 RMS(Int)= 0.00094146 Iteration 4 RMS(Cart)= 0.00009733 RMS(Int)= 0.00102378 Iteration 5 RMS(Cart)= 0.00005714 RMS(Int)= 0.00107604 Iteration 6 RMS(Cart)= 0.00003354 RMS(Int)= 0.00110786 Iteration 7 RMS(Cart)= 0.00001969 RMS(Int)= 0.00112690 Iteration 8 RMS(Cart)= 0.00001156 RMS(Int)= 0.00113820 Iteration 9 RMS(Cart)= 0.00000679 RMS(Int)= 0.00114487 Iteration 10 RMS(Cart)= 0.00000398 RMS(Int)= 0.00114880 Iteration 11 RMS(Cart)= 0.00000234 RMS(Int)= 0.00115111 Iteration 12 RMS(Cart)= 0.00000137 RMS(Int)= 0.00115246 Iteration 13 RMS(Cart)= 0.00000081 RMS(Int)= 0.00115326 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.195871 -0.887275 0.487813 2 6 0 0.000083 0.000921 1.091201 3 6 0 1.432610 -0.000921 1.663830 4 1 0 1.990500 0.887275 1.361778 5 1 0 -0.751525 0.022320 1.882306 6 1 0 -0.180700 0.868537 0.453913 7 1 0 1.431787 -0.022318 2.755051 8 1 0 2.002878 -0.868537 1.326762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091498 0.000000 3 C 2.195584 1.542738 0.000000 4 H 2.948400 2.195585 1.091499 0.000000 5 H 1.755200 1.091430 2.195158 2.921951 0.000000 6 H 1.756205 1.091593 2.196048 2.353440 1.755628 7 H 2.921950 2.195156 1.091431 1.755200 2.351708 8 H 2.353441 2.196049 1.091594 1.756204 2.947709 6 7 8 6 H 0.000000 7 H 2.947706 0.000000 8 H 2.923577 1.755631 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.3415240 19.6255076 19.6227265 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0432390326 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.67D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000507 0.000531 -0.001268 Rot= 1.000000 -0.000044 0.000000 0.000111 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8541407720 A.U. after 5 cycles NFock= 5 Conv=0.56D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000024545 -0.000028795 0.000038286 2 6 -0.000009585 -0.000048439 0.000030199 3 6 -0.000013887 0.000048439 0.000028570 4 1 -0.000008638 0.000028788 0.000044831 5 1 -0.000051891 0.000167491 0.000035417 6 1 0.000089777 -0.000146413 -0.000102681 7 1 0.000013029 -0.000167486 0.000061509 8 1 0.000005741 0.000146416 -0.000136133 ------------------------------------------------------------------- Cartesian Forces: Max 0.000167491 RMS 0.000080768 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000131872 RMS 0.000063094 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 246 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01110 0.05285 0.05288 0.05295 0.15965 Eigenvalues --- 0.16000 0.16000 0.16000 0.16077 0.16605 Eigenvalues --- 0.28291 0.34628 0.34636 0.34636 0.34636 Eigenvalues --- 0.34644 0.355361000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.87323479D-06 EMin= 1.10961067D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00388801 RMS(Int)= 0.00001214 Iteration 2 RMS(Cart)= 0.00001141 RMS(Int)= 0.00000244 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000244 Iteration 1 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000072 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06263 0.00001 0.00000 -0.00000 -0.00000 2.06263 R2 2.91535 -0.00000 0.00000 -0.00004 -0.00004 2.91531 R3 2.06250 0.00006 0.00000 -0.00003 -0.00003 2.06247 R4 2.06281 -0.00007 0.00000 0.00004 0.00004 2.06286 R5 2.06263 0.00001 0.00000 -0.00000 -0.00000 2.06263 R6 2.06251 0.00006 0.00000 -0.00003 -0.00003 2.06247 R7 2.06281 -0.00007 0.00000 0.00004 0.00004 2.06286 A1 1.95080 0.00001 0.00000 -0.00002 -0.00002 1.95077 A2 1.86818 0.00002 0.00000 0.00346 0.00346 1.87164 A3 1.86952 -0.00003 0.00000 -0.00342 -0.00342 1.86610 A4 1.95027 0.00004 0.00000 0.00181 0.00181 1.95207 A5 1.95135 -0.00005 0.00000 -0.00182 -0.00182 1.94952 A6 1.86872 0.00001 0.00000 -0.00000 -0.00000 1.86872 A7 1.95080 0.00001 0.00000 -0.00002 -0.00002 1.95077 A8 1.95027 0.00004 0.00000 0.00181 0.00181 1.95207 A9 1.95135 -0.00005 0.00000 -0.00182 -0.00182 1.94952 A10 1.86818 0.00002 0.00000 0.00346 0.00346 1.87164 A11 1.86952 -0.00003 0.00000 -0.00342 -0.00342 1.86610 A12 1.86872 0.00001 0.00000 -0.00000 -0.00000 1.86872 D1 2.13802 0.00001 0.00000 0.00000 0.00000 2.13803 D2 -2.05195 0.00006 0.00000 0.00567 0.00567 -2.04628 D3 0.04234 0.00007 0.00000 0.00565 0.00565 0.04799 D4 -2.05195 0.00006 0.00000 0.00567 0.00567 -2.04628 D5 0.04126 0.00012 0.00000 0.01133 0.01134 0.05260 D6 2.13555 0.00013 0.00000 0.01132 0.01132 2.14687 D7 0.04234 0.00007 0.00000 0.00565 0.00565 0.04799 D8 2.13555 0.00013 0.00000 0.01132 0.01132 2.14687 D9 -2.05334 0.00013 0.00000 0.01130 0.01130 -2.04204 Item Value Threshold Converged? Maximum Force 0.000132 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.008870 0.001800 NO RMS Displacement 0.003889 0.001200 NO Predicted change in Energy=-3.938509D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.195688 -0.888315 0.489545 2 6 0 -0.000479 0.000244 1.092638 3 6 0 1.432027 -0.000244 1.665259 4 1 0 1.989173 0.888315 1.362907 5 1 0 -0.753469 0.027014 1.882241 6 1 0 -0.178298 0.865173 0.450840 7 1 0 1.433240 -0.027012 2.756343 8 1 0 2.003256 -0.865173 1.322880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091497 0.000000 3 C 2.195547 1.542715 0.000000 4 H 2.948354 2.195548 1.091497 0.000000 5 H 1.757427 1.091413 2.196410 2.921238 0.000000 6 H 1.754001 1.091616 2.194746 2.351666 1.755631 7 H 2.921236 2.196408 1.091414 1.757427 2.355561 8 H 2.351667 2.194747 1.091617 1.754001 2.951002 6 7 8 6 H 0.000000 7 H 2.950999 0.000000 8 H 2.917830 1.755633 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.3405287 19.6290832 19.6202778 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0435269990 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.67D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000601 -0.000627 0.001504 Rot= 1.000000 0.000052 -0.000000 -0.000131 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8541447106 A.U. after 6 cycles NFock= 6 Conv=0.47D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000156034 -0.000229805 0.000388345 2 6 0.000158173 0.000347239 -0.000388180 3 6 0.000152969 -0.000347239 -0.000390168 4 1 -0.000154659 0.000229805 0.000389038 5 1 -0.000000405 0.000000462 0.000000187 6 1 0.000000418 0.000000418 0.000000243 7 1 0.000000009 -0.000000462 0.000000494 8 1 -0.000000472 -0.000000419 0.000000042 ------------------------------------------------------------------- Cartesian Forces: Max 0.000390168 RMS 0.000209019 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000377481 RMS 0.000111012 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 246 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.94D-06 DEPred=-3.94D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.65D-02 DXNew= 5.0454D-01 7.9437D-02 Trust test= 1.00D+00 RLast= 2.65D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01110 0.05275 0.05289 0.05305 0.15962 Eigenvalues --- 0.16000 0.16000 0.16000 0.16077 0.16603 Eigenvalues --- 0.28290 0.34628 0.34636 0.34636 0.34636 Eigenvalues --- 0.34644 0.355351000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.10955852D-02 Quartic linear search produced a step of 0.00132. Iteration 1 RMS(Cart)= 0.00000658 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06263 0.00000 -0.00000 0.00000 0.00000 2.06263 R2 2.91531 -0.00000 -0.00000 -0.00001 -0.00001 2.91530 R3 2.06247 0.00000 -0.00000 0.00000 0.00000 2.06247 R4 2.06286 0.00000 0.00000 0.00000 0.00000 2.06286 R5 2.06263 0.00000 -0.00000 0.00000 0.00000 2.06263 R6 2.06247 0.00000 -0.00000 0.00000 0.00000 2.06247 R7 2.06286 0.00000 0.00000 0.00000 0.00000 2.06286 A1 1.95077 0.00000 -0.00000 0.00001 0.00001 1.95079 A2 1.87164 -0.00013 0.00000 0.00000 0.00000 1.87164 A3 1.86610 0.00013 -0.00000 0.00000 -0.00000 1.86610 A4 1.95207 -0.00007 0.00000 -0.00000 0.00000 1.95208 A5 1.94952 0.00007 -0.00000 -0.00001 -0.00001 1.94951 A6 1.86872 0.00000 -0.00000 -0.00000 -0.00000 1.86871 A7 1.95077 0.00000 -0.00000 0.00001 0.00001 1.95079 A8 1.95207 -0.00007 0.00000 -0.00000 0.00000 1.95207 A9 1.94952 0.00007 -0.00000 -0.00001 -0.00001 1.94951 A10 1.87164 -0.00013 0.00000 0.00000 0.00000 1.87164 A11 1.86610 0.00013 -0.00000 0.00000 -0.00000 1.86610 A12 1.86872 0.00000 -0.00000 -0.00000 -0.00000 1.86871 D1 2.13803 0.00038 0.00000 0.00000 0.00000 2.13803 D2 -2.04628 0.00017 0.00001 0.00001 0.00001 -2.04627 D3 0.04799 0.00017 0.00001 -0.00001 0.00000 0.04799 D4 -2.04628 0.00017 0.00001 0.00001 0.00001 -2.04626 D5 0.05260 -0.00004 0.00001 0.00001 0.00003 0.05263 D6 2.14687 -0.00004 0.00001 -0.00000 0.00001 2.14689 D7 0.04799 0.00017 0.00001 -0.00001 0.00000 0.04799 D8 2.14687 -0.00004 0.00001 -0.00000 0.00001 2.14689 D9 -2.04204 -0.00004 0.00001 -0.00001 0.00000 -2.04204 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000013 0.001800 YES RMS Displacement 0.000007 0.001200 YES Predicted change in Energy=-1.156606D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0915 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5427 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0914 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0916 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0915 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0914 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0916 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.7712 -DE/DX = 0.0 ! ! A2 A(1,2,5) 107.2368 -DE/DX = -0.0001 ! ! A3 A(1,2,6) 106.9198 -DE/DX = 0.0001 ! ! A4 A(3,2,5) 111.8456 -DE/DX = -0.0001 ! ! A5 A(3,2,6) 111.6994 -DE/DX = 0.0001 ! ! A6 A(5,2,6) 107.0695 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.7712 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.8455 -DE/DX = -0.0001 ! ! A9 A(2,3,8) 111.6995 -DE/DX = 0.0001 ! ! A10 A(4,3,7) 107.2368 -DE/DX = -0.0001 ! ! A11 A(4,3,8) 106.9197 -DE/DX = 0.0001 ! ! A12 A(7,3,8) 107.0697 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 122.4998 -DE/DX = 0.0004 ! ! D2 D(1,2,3,7) -117.2432 -DE/DX = 0.0002 ! ! D3 D(1,2,3,8) 2.7498 -DE/DX = 0.0002 ! ! D4 D(5,2,3,4) -117.2431 -DE/DX = 0.0002 ! ! D5 D(5,2,3,7) 3.0138 -DE/DX = 0.0 ! ! D6 D(5,2,3,8) 123.0068 -DE/DX = 0.0 ! ! D7 D(6,2,3,4) 2.7497 -DE/DX = 0.0002 ! ! D8 D(6,2,3,7) 123.0066 -DE/DX = 0.0 ! ! D9 D(6,2,3,8) -117.0004 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00081991 RMS(Int)= 0.00126400 Iteration 2 RMS(Cart)= 0.00000114 RMS(Int)= 0.00126400 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126400 Iteration 1 RMS(Cart)= 0.00048134 RMS(Int)= 0.00074184 Iteration 2 RMS(Cart)= 0.00028261 RMS(Int)= 0.00082689 Iteration 3 RMS(Cart)= 0.00016592 RMS(Int)= 0.00094147 Iteration 4 RMS(Cart)= 0.00009741 RMS(Int)= 0.00102379 Iteration 5 RMS(Cart)= 0.00005718 RMS(Int)= 0.00107604 Iteration 6 RMS(Cart)= 0.00003357 RMS(Int)= 0.00110787 Iteration 7 RMS(Cart)= 0.00001971 RMS(Int)= 0.00112691 Iteration 8 RMS(Cart)= 0.00001157 RMS(Int)= 0.00113821 Iteration 9 RMS(Cart)= 0.00000679 RMS(Int)= 0.00114488 Iteration 10 RMS(Cart)= 0.00000399 RMS(Int)= 0.00114881 Iteration 11 RMS(Cart)= 0.00000234 RMS(Int)= 0.00115112 Iteration 12 RMS(Cart)= 0.00000137 RMS(Int)= 0.00115247 Iteration 13 RMS(Cart)= 0.00000081 RMS(Int)= 0.00115327 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.197262 -0.889563 0.491692 2 6 0 0.000007 0.000813 1.091428 3 6 0 1.432509 -0.000813 1.664047 4 1 0 1.988833 0.889563 1.365547 5 1 0 -0.751734 0.027484 1.882224 6 1 0 -0.178938 0.865727 0.449922 7 1 0 1.431995 -0.027482 2.755135 8 1 0 2.004352 -0.865727 1.322657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091498 0.000000 3 C 2.195551 1.542711 0.000000 4 H 2.950919 2.195551 1.091498 0.000000 5 H 1.755560 1.091414 2.195295 2.919048 0.000000 6 H 1.755883 1.091617 2.195849 2.353332 1.755629 7 H 2.919047 2.195293 1.091414 1.755561 2.352375 8 H 2.353333 2.195850 1.091617 1.755883 2.950755 6 7 8 6 H 0.000000 7 H 2.950752 0.000000 8 H 2.919993 1.755632 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.3403053 19.6252592 19.6242392 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0435473481 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.67D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000508 0.000527 -0.001271 Rot= 1.000000 -0.000044 0.000000 0.000110 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8541495535 A.U. after 5 cycles NFock= 5 Conv=0.76D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000055183 -0.000074127 0.000115985 2 6 0.000021916 0.000022427 -0.000047036 3 6 0.000016533 -0.000022429 -0.000049098 4 1 -0.000040002 0.000074122 0.000122241 5 1 -0.000051377 0.000167618 0.000034776 6 1 0.000089282 -0.000147039 -0.000102152 7 1 0.000013097 -0.000167612 0.000060691 8 1 0.000005734 0.000147041 -0.000135408 ------------------------------------------------------------------- Cartesian Forces: Max 0.000167618 RMS 0.000089982 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000124720 RMS 0.000067292 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 247 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01110 0.05288 0.05289 0.05292 0.15965 Eigenvalues --- 0.16000 0.16000 0.16000 0.16077 0.16603 Eigenvalues --- 0.28290 0.34628 0.34636 0.34636 0.34636 Eigenvalues --- 0.34644 0.355351000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.86381201D-06 EMin= 1.10964891D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00388698 RMS(Int)= 0.00001213 Iteration 2 RMS(Cart)= 0.00001140 RMS(Int)= 0.00000243 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000243 Iteration 1 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000072 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06263 0.00001 0.00000 -0.00000 -0.00000 2.06263 R2 2.91530 -0.00000 0.00000 -0.00005 -0.00005 2.91525 R3 2.06247 0.00006 0.00000 -0.00003 -0.00003 2.06244 R4 2.06286 -0.00007 0.00000 0.00004 0.00004 2.06290 R5 2.06263 0.00001 0.00000 -0.00000 -0.00000 2.06263 R6 2.06247 0.00006 0.00000 -0.00003 -0.00003 2.06244 R7 2.06286 -0.00007 0.00000 0.00004 0.00004 2.06290 A1 1.95078 0.00001 0.00000 -0.00002 -0.00002 1.95076 A2 1.86875 -0.00001 0.00000 0.00346 0.00346 1.87221 A3 1.86900 -0.00000 0.00000 -0.00341 -0.00342 1.86558 A4 1.95051 0.00003 0.00000 0.00180 0.00180 1.95231 A5 1.95108 -0.00004 0.00000 -0.00183 -0.00183 1.94925 A6 1.86871 0.00001 0.00000 -0.00000 -0.00000 1.86871 A7 1.95078 0.00001 0.00000 -0.00002 -0.00002 1.95076 A8 1.95051 0.00003 0.00000 0.00180 0.00180 1.95231 A9 1.95108 -0.00004 0.00000 -0.00183 -0.00183 1.94925 A10 1.86875 -0.00001 0.00000 0.00346 0.00346 1.87221 A11 1.86900 -0.00000 0.00000 -0.00341 -0.00342 1.86558 A12 1.86871 0.00001 0.00000 -0.00000 -0.00000 1.86871 D1 2.14675 0.00008 0.00000 0.00000 0.00000 2.14675 D2 -2.04233 0.00010 0.00000 0.00566 0.00567 -2.03666 D3 0.05194 0.00010 0.00000 0.00565 0.00565 0.05758 D4 -2.04232 0.00010 0.00000 0.00567 0.00567 -2.03666 D5 0.05178 0.00011 0.00000 0.01133 0.01133 0.06312 D6 2.14605 0.00012 0.00000 0.01131 0.01131 2.15736 D7 0.05194 0.00010 0.00000 0.00565 0.00565 0.05758 D8 2.14604 0.00012 0.00000 0.01131 0.01131 2.15736 D9 -2.04288 0.00012 0.00000 0.01130 0.01129 -2.03159 Item Value Threshold Converged? Maximum Force 0.000132 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.008872 0.001800 NO RMS Displacement 0.003888 0.001200 NO Predicted change in Energy=-3.934169D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.197081 -0.890595 0.493427 2 6 0 -0.000554 0.000142 1.092869 3 6 0 1.431922 -0.000142 1.665478 4 1 0 1.987505 0.890595 1.366679 5 1 0 -0.753667 0.032179 1.882136 6 1 0 -0.176528 0.862348 0.446872 7 1 0 1.433455 -0.032177 2.756404 8 1 0 2.004709 -0.862348 1.318786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091497 0.000000 3 C 2.195508 1.542682 0.000000 4 H 2.950868 2.195508 1.091497 0.000000 5 H 1.757787 1.091398 2.196539 2.918321 0.000000 6 H 1.753682 1.091640 2.194539 2.351571 1.755635 7 H 2.918320 2.196537 1.091398 1.757787 2.356266 8 H 2.351572 2.194540 1.091641 1.753681 2.954011 6 7 8 6 H 0.000000 7 H 2.954008 0.000000 8 H 2.914208 1.755637 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.3390931 19.6306901 19.6202085 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0439045460 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.67D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000603 -0.000622 0.001508 Rot= 1.000000 0.000052 -0.000000 -0.000130 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8541534875 A.U. after 5 cycles NFock= 5 Conv=0.81D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000187326 -0.000273116 0.000466519 2 6 0.000189540 0.000413178 -0.000466369 3 6 0.000184140 -0.000413178 -0.000468434 4 1 -0.000185876 0.000273115 0.000467241 5 1 -0.000000434 0.000000457 0.000000171 6 1 0.000000372 0.000000408 0.000000271 7 1 0.000000040 -0.000000455 0.000000504 8 1 -0.000000457 -0.000000409 0.000000097 ------------------------------------------------------------------- Cartesian Forces: Max 0.000468434 RMS 0.000250248 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000452358 RMS 0.000133032 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 247 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.93D-06 DEPred=-3.93D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.65D-02 DXNew= 5.0454D-01 7.9392D-02 Trust test= 1.00D+00 RLast= 2.65D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01110 0.05272 0.05289 0.05308 0.15962 Eigenvalues --- 0.16000 0.16000 0.16000 0.16076 0.16601 Eigenvalues --- 0.28290 0.34628 0.34636 0.34636 0.34636 Eigenvalues --- 0.34644 0.355341000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.10969766D-02 Quartic linear search produced a step of 0.00127. Iteration 1 RMS(Cart)= 0.00000656 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06263 0.00000 -0.00000 0.00000 0.00000 2.06263 R2 2.91525 -0.00000 -0.00000 -0.00001 -0.00001 2.91524 R3 2.06244 0.00000 -0.00000 0.00000 0.00000 2.06244 R4 2.06290 0.00000 0.00000 0.00000 0.00000 2.06290 R5 2.06263 0.00000 -0.00000 0.00000 0.00000 2.06263 R6 2.06244 0.00000 -0.00000 0.00000 0.00000 2.06244 R7 2.06290 0.00000 0.00000 0.00000 0.00000 2.06290 A1 1.95076 0.00000 -0.00000 0.00001 0.00001 1.95077 A2 1.87221 -0.00015 0.00000 -0.00000 0.00000 1.87221 A3 1.86558 0.00015 -0.00000 0.00000 -0.00000 1.86558 A4 1.95231 -0.00008 0.00000 -0.00000 0.00000 1.95231 A5 1.94925 0.00008 -0.00000 -0.00001 -0.00001 1.94924 A6 1.86871 0.00000 -0.00000 -0.00001 -0.00001 1.86871 A7 1.95076 0.00000 -0.00000 0.00001 0.00001 1.95077 A8 1.95231 -0.00008 0.00000 -0.00000 0.00000 1.95231 A9 1.94925 0.00008 -0.00000 -0.00001 -0.00001 1.94924 A10 1.87221 -0.00015 0.00000 -0.00000 0.00000 1.87221 A11 1.86558 0.00015 -0.00000 0.00000 -0.00000 1.86558 A12 1.86871 0.00000 -0.00000 -0.00001 -0.00001 1.86871 D1 2.14675 0.00045 0.00000 0.00000 0.00000 2.14675 D2 -2.03666 0.00020 0.00001 0.00001 0.00001 -2.03664 D3 0.05758 0.00020 0.00001 -0.00001 0.00000 0.05758 D4 -2.03666 0.00020 0.00001 0.00001 0.00001 -2.03664 D5 0.06312 -0.00004 0.00001 0.00001 0.00003 0.06314 D6 2.15736 -0.00004 0.00001 -0.00000 0.00001 2.15737 D7 0.05758 0.00020 0.00001 -0.00001 0.00000 0.05758 D8 2.15736 -0.00004 0.00001 -0.00000 0.00001 2.15737 D9 -2.03159 -0.00004 0.00001 -0.00001 0.00000 -2.03159 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000012 0.001800 YES RMS Displacement 0.000007 0.001200 YES Predicted change in Energy=-1.377886D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0915 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5427 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0914 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0916 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0915 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0914 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0916 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.7703 -DE/DX = 0.0 ! ! A2 A(1,2,5) 107.2698 -DE/DX = -0.0001 ! ! A3 A(1,2,6) 106.8899 -DE/DX = 0.0002 ! ! A4 A(3,2,5) 111.8594 -DE/DX = -0.0001 ! ! A5 A(3,2,6) 111.6837 -DE/DX = 0.0001 ! ! A6 A(5,2,6) 107.0693 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.7703 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.8592 -DE/DX = -0.0001 ! ! A9 A(2,3,8) 111.6838 -DE/DX = 0.0001 ! ! A10 A(4,3,7) 107.2698 -DE/DX = -0.0001 ! ! A11 A(4,3,8) 106.8899 -DE/DX = 0.0002 ! ! A12 A(7,3,8) 107.0695 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 122.9998 -DE/DX = 0.0005 ! ! D2 D(1,2,3,7) -116.692 -DE/DX = 0.0002 ! ! D3 D(1,2,3,8) 3.2993 -DE/DX = 0.0002 ! ! D4 D(5,2,3,4) -116.6919 -DE/DX = 0.0002 ! ! D5 D(5,2,3,7) 3.6163 -DE/DX = 0.0 ! ! D6 D(5,2,3,8) 123.6076 -DE/DX = 0.0 ! ! D7 D(6,2,3,4) 3.2992 -DE/DX = 0.0002 ! ! D8 D(6,2,3,7) 123.6074 -DE/DX = 0.0 ! ! D9 D(6,2,3,8) -116.4013 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00082056 RMS(Int)= 0.00126400 Iteration 2 RMS(Cart)= 0.00000114 RMS(Int)= 0.00126400 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126400 Iteration 1 RMS(Cart)= 0.00048171 RMS(Int)= 0.00074185 Iteration 2 RMS(Cart)= 0.00028283 RMS(Int)= 0.00082690 Iteration 3 RMS(Cart)= 0.00016605 RMS(Int)= 0.00094147 Iteration 4 RMS(Cart)= 0.00009748 RMS(Int)= 0.00102379 Iteration 5 RMS(Cart)= 0.00005723 RMS(Int)= 0.00107605 Iteration 6 RMS(Cart)= 0.00003360 RMS(Int)= 0.00110788 Iteration 7 RMS(Cart)= 0.00001972 RMS(Int)= 0.00112692 Iteration 8 RMS(Cart)= 0.00001158 RMS(Int)= 0.00113822 Iteration 9 RMS(Cart)= 0.00000680 RMS(Int)= 0.00114489 Iteration 10 RMS(Cart)= 0.00000399 RMS(Int)= 0.00114882 Iteration 11 RMS(Cart)= 0.00000234 RMS(Int)= 0.00115113 Iteration 12 RMS(Cart)= 0.00000138 RMS(Int)= 0.00115249 Iteration 13 RMS(Cart)= 0.00000081 RMS(Int)= 0.00115328 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.198653 -0.891833 0.495582 2 6 0 -0.000067 0.000706 1.091656 3 6 0 1.432405 -0.000707 1.664263 4 1 0 1.987159 0.891833 1.369324 5 1 0 -0.751929 0.032645 1.882120 6 1 0 -0.177175 0.862899 0.445950 7 1 0 1.432207 -0.032643 2.755194 8 1 0 2.005813 -0.862899 1.318563 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091498 0.000000 3 C 2.195512 1.542678 0.000000 4 H 2.953416 2.195512 1.091498 0.000000 5 H 1.755922 1.091398 2.195424 2.916122 0.000000 6 H 1.755565 1.091641 2.195643 2.353253 1.755633 7 H 2.916121 2.195422 1.091398 1.755922 2.353077 8 H 2.353255 2.195644 1.091641 1.755565 2.953766 6 7 8 6 H 0.000000 7 H 2.953763 0.000000 8 H 2.916379 1.755636 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.3388198 19.6258721 19.6251618 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0439207706 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.67D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000510 0.000523 -0.001274 Rot= 1.000000 -0.000044 0.000000 0.000109 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8541599132 A.U. after 5 cycles NFock= 5 Conv=0.70D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000085800 -0.000118449 0.000193743 2 6 0.000053452 0.000091867 -0.000124285 3 6 0.000046939 -0.000091871 -0.000126798 4 1 -0.000071422 0.000118445 0.000199679 5 1 -0.000050803 0.000167738 0.000034075 6 1 0.000088797 -0.000147733 -0.000101559 7 1 0.000013162 -0.000167731 0.000059787 8 1 0.000005675 0.000147735 -0.000134642 ------------------------------------------------------------------- Cartesian Forces: Max 0.000199679 RMS 0.000114594 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000155462 RMS 0.000077765 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 248 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01110 0.05289 0.05289 0.05291 0.15964 Eigenvalues --- 0.16000 0.16000 0.16000 0.16076 0.16601 Eigenvalues --- 0.28290 0.34628 0.34636 0.34636 0.34636 Eigenvalues --- 0.34644 0.355341000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.85315963D-06 EMin= 1.10979316D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00388546 RMS(Int)= 0.00001212 Iteration 2 RMS(Cart)= 0.00001139 RMS(Int)= 0.00000243 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000243 Iteration 1 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000072 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06263 0.00001 0.00000 -0.00000 -0.00000 2.06263 R2 2.91524 -0.00001 0.00000 -0.00007 -0.00007 2.91517 R3 2.06244 0.00006 0.00000 -0.00003 -0.00003 2.06241 R4 2.06290 -0.00007 0.00000 0.00005 0.00005 2.06295 R5 2.06263 0.00001 0.00000 -0.00000 -0.00000 2.06263 R6 2.06244 0.00006 0.00000 -0.00003 -0.00003 2.06241 R7 2.06290 -0.00007 0.00000 0.00005 0.00005 2.06295 A1 1.95077 0.00001 0.00000 -0.00002 -0.00002 1.95074 A2 1.86933 -0.00003 0.00000 0.00346 0.00346 1.87279 A3 1.86848 0.00002 0.00000 -0.00341 -0.00341 1.86506 A4 1.95075 0.00001 0.00000 0.00180 0.00180 1.95255 A5 1.95080 -0.00002 0.00000 -0.00183 -0.00183 1.94897 A6 1.86871 0.00001 0.00000 0.00000 0.00000 1.86871 A7 1.95077 0.00001 0.00000 -0.00002 -0.00002 1.95074 A8 1.95075 0.00001 0.00000 0.00180 0.00180 1.95255 A9 1.95080 -0.00002 0.00000 -0.00183 -0.00183 1.94897 A10 1.86933 -0.00003 0.00000 0.00346 0.00346 1.87279 A11 1.86848 0.00002 0.00000 -0.00341 -0.00341 1.86506 A12 1.86871 0.00001 0.00000 0.00000 0.00000 1.86871 D1 2.15548 0.00016 0.00000 0.00000 0.00000 2.15548 D2 -2.03271 0.00013 0.00000 0.00566 0.00566 -2.02704 D3 0.06153 0.00014 0.00000 0.00564 0.00564 0.06717 D4 -2.03270 0.00013 0.00000 0.00566 0.00566 -2.02704 D5 0.06230 0.00011 0.00000 0.01132 0.01133 0.07362 D6 2.15653 0.00011 0.00000 0.01130 0.01130 2.16784 D7 0.06153 0.00014 0.00000 0.00564 0.00564 0.06717 D8 2.15653 0.00011 0.00000 0.01130 0.01130 2.16783 D9 -2.03242 0.00012 0.00000 0.01129 0.01128 -2.02114 Item Value Threshold Converged? Maximum Force 0.000133 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.008873 0.001800 NO RMS Displacement 0.003887 0.001200 NO Predicted change in Energy=-3.929212D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.198473 -0.892856 0.497319 2 6 0 -0.000626 0.000041 1.093102 3 6 0 1.431814 -0.000042 1.665696 4 1 0 1.985831 0.892856 1.370459 5 1 0 -0.753850 0.037340 1.882010 6 1 0 -0.174757 0.859505 0.442923 7 1 0 1.433675 -0.037338 2.756439 8 1 0 2.006148 -0.859505 1.314704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091498 0.000000 3 C 2.195463 1.542643 0.000000 4 H 2.953359 2.195463 1.091498 0.000000 5 H 1.758147 1.091382 2.196660 2.915381 0.000000 6 H 1.753366 1.091665 2.194325 2.351505 1.755641 7 H 2.915381 2.196659 1.091383 1.758147 2.357004 8 H 2.351507 2.194326 1.091665 1.753366 2.956985 6 7 8 6 H 0.000000 7 H 2.956981 0.000000 8 H 2.910557 1.755644 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.3374113 19.6324231 19.6202980 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0443537314 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.67D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000604 -0.000616 0.001511 Rot= 1.000000 0.000051 -0.000000 -0.000129 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8541638418 A.U. after 5 cycles NFock= 5 Conv=0.88D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000218600 -0.000315486 0.000544610 2 6 0.000220835 0.000477637 -0.000544465 3 6 0.000215299 -0.000477636 -0.000546583 4 1 -0.000217048 0.000315484 0.000545373 5 1 -0.000000473 0.000000452 0.000000133 6 1 0.000000309 0.000000428 0.000000277 7 1 0.000000093 -0.000000449 0.000000507 8 1 -0.000000415 -0.000000431 0.000000148 ------------------------------------------------------------------- Cartesian Forces: Max 0.000546583 RMS 0.000291160 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000526827 RMS 0.000154933 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 248 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.93D-06 DEPred=-3.93D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.64D-02 DXNew= 5.0454D-01 7.9336D-02 Trust test= 1.00D+00 RLast= 2.64D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01110 0.05270 0.05289 0.05311 0.15962 Eigenvalues --- 0.16000 0.16000 0.16000 0.16076 0.16599 Eigenvalues --- 0.28289 0.34629 0.34636 0.34636 0.34636 Eigenvalues --- 0.34643 0.355331000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.10993776D-02 Quartic linear search produced a step of 0.00123. Iteration 1 RMS(Cart)= 0.00000654 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06263 0.00000 -0.00000 0.00000 0.00000 2.06263 R2 2.91517 -0.00000 -0.00000 -0.00001 -0.00001 2.91517 R3 2.06241 0.00000 -0.00000 0.00000 0.00000 2.06241 R4 2.06295 0.00000 0.00000 0.00000 0.00000 2.06295 R5 2.06263 0.00000 -0.00000 0.00000 0.00000 2.06263 R6 2.06241 0.00000 -0.00000 0.00000 0.00000 2.06242 R7 2.06295 0.00000 0.00000 0.00000 0.00000 2.06295 A1 1.95074 0.00000 -0.00000 0.00001 0.00001 1.95076 A2 1.87279 -0.00017 0.00000 -0.00000 0.00000 1.87279 A3 1.86506 0.00018 -0.00000 0.00000 -0.00000 1.86506 A4 1.95255 -0.00009 0.00000 -0.00000 0.00000 1.95255 A5 1.94897 0.00009 -0.00000 -0.00001 -0.00001 1.94896 A6 1.86871 0.00000 0.00000 -0.00001 -0.00001 1.86870 A7 1.95074 0.00000 -0.00000 0.00001 0.00001 1.95076 A8 1.95255 -0.00009 0.00000 -0.00000 0.00000 1.95255 A9 1.94897 0.00009 -0.00000 -0.00001 -0.00001 1.94896 A10 1.87279 -0.00017 0.00000 -0.00000 0.00000 1.87279 A11 1.86506 0.00018 -0.00000 0.00000 -0.00000 1.86506 A12 1.86871 0.00000 0.00000 -0.00001 -0.00001 1.86871 D1 2.15548 0.00053 0.00000 0.00000 0.00000 2.15548 D2 -2.02704 0.00024 0.00001 0.00001 0.00001 -2.02703 D3 0.06717 0.00024 0.00001 -0.00001 0.00000 0.06717 D4 -2.02704 0.00024 0.00001 0.00001 0.00001 -2.02703 D5 0.07362 -0.00005 0.00001 0.00001 0.00003 0.07365 D6 2.16784 -0.00005 0.00001 -0.00000 0.00001 2.16785 D7 0.06717 0.00024 0.00001 -0.00001 0.00000 0.06717 D8 2.16783 -0.00005 0.00001 -0.00000 0.00001 2.16785 D9 -2.02114 -0.00005 0.00001 -0.00001 -0.00000 -2.02114 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000011 0.001800 YES RMS Displacement 0.000007 0.001200 YES Predicted change in Energy=-1.597584D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0915 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5426 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0914 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0917 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0915 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0914 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0917 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.7694 -DE/DX = 0.0 ! ! A2 A(1,2,5) 107.3027 -DE/DX = -0.0002 ! ! A3 A(1,2,6) 106.8603 -DE/DX = 0.0002 ! ! A4 A(3,2,5) 111.8728 -DE/DX = -0.0001 ! ! A5 A(3,2,6) 111.6678 -DE/DX = 0.0001 ! ! A6 A(5,2,6) 107.0692 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.7694 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.8727 -DE/DX = -0.0001 ! ! A9 A(2,3,8) 111.6679 -DE/DX = 0.0001 ! ! A10 A(4,3,7) 107.3027 -DE/DX = -0.0002 ! ! A11 A(4,3,8) 106.8603 -DE/DX = 0.0002 ! ! A12 A(7,3,8) 107.0694 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 123.4998 -DE/DX = 0.0005 ! ! D2 D(1,2,3,7) -116.141 -DE/DX = 0.0002 ! ! D3 D(1,2,3,8) 3.8486 -DE/DX = 0.0002 ! ! D4 D(5,2,3,4) -116.1408 -DE/DX = 0.0002 ! ! D5 D(5,2,3,7) 4.2184 -DE/DX = -0.0001 ! ! D6 D(5,2,3,8) 124.2079 -DE/DX = -0.0001 ! ! D7 D(6,2,3,4) 3.8485 -DE/DX = 0.0002 ! ! D8 D(6,2,3,7) 124.2077 -DE/DX = -0.0001 ! ! D9 D(6,2,3,8) -115.8028 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00082119 RMS(Int)= 0.00126401 Iteration 2 RMS(Cart)= 0.00000114 RMS(Int)= 0.00126401 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126401 Iteration 1 RMS(Cart)= 0.00048209 RMS(Int)= 0.00074185 Iteration 2 RMS(Cart)= 0.00028305 RMS(Int)= 0.00082690 Iteration 3 RMS(Cart)= 0.00016618 RMS(Int)= 0.00094148 Iteration 4 RMS(Cart)= 0.00009756 RMS(Int)= 0.00102380 Iteration 5 RMS(Cart)= 0.00005727 RMS(Int)= 0.00107606 Iteration 6 RMS(Cart)= 0.00003362 RMS(Int)= 0.00110789 Iteration 7 RMS(Cart)= 0.00001974 RMS(Int)= 0.00112693 Iteration 8 RMS(Cart)= 0.00001159 RMS(Int)= 0.00113823 Iteration 9 RMS(Cart)= 0.00000680 RMS(Int)= 0.00114490 Iteration 10 RMS(Cart)= 0.00000399 RMS(Int)= 0.00114883 Iteration 11 RMS(Cart)= 0.00000234 RMS(Int)= 0.00115114 Iteration 12 RMS(Cart)= 0.00000138 RMS(Int)= 0.00115250 Iteration 13 RMS(Cart)= 0.00000081 RMS(Int)= 0.00115330 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.200044 -0.894086 0.499481 2 6 0 -0.000137 0.000601 1.091885 3 6 0 1.432298 -0.000601 1.664478 4 1 0 1.985479 0.894086 1.373107 5 1 0 -0.752109 0.037802 1.881994 6 1 0 -0.175410 0.860051 0.441996 7 1 0 1.432425 -0.037799 2.755227 8 1 0 2.007260 -0.860052 1.314482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091499 0.000000 3 C 2.195467 1.542639 0.000000 4 H 2.955891 2.195467 1.091499 0.000000 5 H 1.756284 1.091383 2.195546 2.913173 0.000000 6 H 1.755251 1.091665 2.195430 2.353204 1.755640 7 H 2.913172 2.195544 1.091383 1.756284 2.353813 8 H 2.353206 2.195431 1.091666 1.755252 2.956743 6 7 8 6 H 0.000000 7 H 2.956740 0.000000 8 H 2.912737 1.755643 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.3370880 19.6276271 19.6252191 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0443629413 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.67D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000511 0.000518 -0.001278 Rot= 1.000000 -0.000043 0.000000 0.000108 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8541718416 A.U. after 5 cycles NFock= 5 Conv=0.79D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000116382 -0.000161815 0.000271427 2 6 0.000084942 0.000159812 -0.000201482 3 6 0.000077341 -0.000159818 -0.000204429 4 1 -0.000102816 0.000161811 0.000277039 5 1 -0.000050236 0.000167849 0.000033388 6 1 0.000088307 -0.000148394 -0.000100969 7 1 0.000013222 -0.000167840 0.000058898 8 1 0.000005622 0.000148394 -0.000133874 ------------------------------------------------------------------- Cartesian Forces: Max 0.000277039 RMS 0.000146797 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000230019 RMS 0.000092316 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 249 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01110 0.05286 0.05289 0.05294 0.15964 Eigenvalues --- 0.16000 0.16000 0.16000 0.16076 0.16599 Eigenvalues --- 0.28290 0.34629 0.34636 0.34636 0.34636 Eigenvalues --- 0.34643 0.355331000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.84104853D-06 EMin= 1.11003825D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00388342 RMS(Int)= 0.00001211 Iteration 2 RMS(Cart)= 0.00001137 RMS(Int)= 0.00000243 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000243 Iteration 1 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000072 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06263 0.00001 0.00000 -0.00000 -0.00000 2.06263 R2 2.91517 -0.00001 0.00000 -0.00008 -0.00008 2.91509 R3 2.06242 0.00006 0.00000 -0.00003 -0.00003 2.06239 R4 2.06295 -0.00007 0.00000 0.00005 0.00005 2.06299 R5 2.06263 0.00001 0.00000 -0.00000 -0.00000 2.06263 R6 2.06242 0.00006 0.00000 -0.00003 -0.00003 2.06239 R7 2.06295 -0.00007 0.00000 0.00005 0.00005 2.06299 A1 1.95075 0.00001 0.00000 -0.00002 -0.00003 1.95073 A2 1.86991 -0.00005 0.00000 0.00346 0.00345 1.87336 A3 1.86796 0.00005 0.00000 -0.00341 -0.00341 1.86455 A4 1.95099 -0.00000 0.00000 0.00180 0.00179 1.95278 A5 1.95053 -0.00001 0.00000 -0.00183 -0.00183 1.94869 A6 1.86871 0.00001 0.00000 0.00000 0.00001 1.86871 A7 1.95075 0.00001 0.00000 -0.00002 -0.00003 1.95073 A8 1.95099 -0.00000 0.00000 0.00180 0.00179 1.95278 A9 1.95053 -0.00001 0.00000 -0.00183 -0.00183 1.94869 A10 1.86991 -0.00005 0.00000 0.00346 0.00345 1.87336 A11 1.86796 0.00005 0.00000 -0.00341 -0.00341 1.86455 A12 1.86871 0.00001 0.00000 0.00000 0.00001 1.86872 D1 2.16420 0.00023 0.00000 0.00000 0.00000 2.16421 D2 -2.02309 0.00016 0.00000 0.00566 0.00566 -2.01743 D3 0.07111 0.00017 0.00000 0.00564 0.00564 0.07675 D4 -2.02309 0.00016 0.00000 0.00566 0.00566 -2.01743 D5 0.07281 0.00010 0.00000 0.01132 0.01132 0.08412 D6 2.16701 0.00010 0.00000 0.01130 0.01129 2.17830 D7 0.07111 0.00017 0.00000 0.00564 0.00564 0.07675 D8 2.16701 0.00010 0.00000 0.01129 0.01129 2.17830 D9 -2.02198 0.00011 0.00000 0.01127 0.01127 -2.01070 Item Value Threshold Converged? Maximum Force 0.000133 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.008872 0.001800 NO RMS Displacement 0.003885 0.001200 NO Predicted change in Energy=-3.923522D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.199866 -0.895100 0.501220 2 6 0 -0.000695 -0.000058 1.093335 3 6 0 1.431703 0.000058 1.665913 4 1 0 1.984151 0.895100 1.374245 5 1 0 -0.754019 0.042497 1.881863 6 1 0 -0.172985 0.856644 0.438993 7 1 0 1.433899 -0.042494 2.756449 8 1 0 2.007573 -0.856644 1.310635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091499 0.000000 3 C 2.195412 1.542598 0.000000 4 H 2.955828 2.195411 1.091499 0.000000 5 H 1.758507 1.091368 2.196774 2.912419 0.000000 6 H 1.753055 1.091689 2.194104 2.351469 1.755651 7 H 2.912419 2.196772 1.091368 1.758507 2.357777 8 H 2.351471 2.194106 1.091690 1.753055 2.959924 6 7 8 6 H 0.000000 7 H 2.959920 0.000000 8 H 2.906879 1.755654 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.3354760 19.6342727 19.6205393 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0448681481 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.67D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000605 -0.000610 0.001514 Rot= 1.000000 0.000051 -0.000000 -0.000127 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8541757643 A.U. after 5 cycles NFock= 5 Conv=0.89D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000249793 -0.000356812 0.000622582 2 6 0.000252079 0.000540552 -0.000622435 3 6 0.000246409 -0.000540550 -0.000624606 4 1 -0.000248197 0.000356808 0.000623361 5 1 -0.000000495 0.000000449 0.000000095 6 1 0.000000262 0.000000421 0.000000303 7 1 0.000000133 -0.000000444 0.000000496 8 1 -0.000000398 -0.000000425 0.000000203 ------------------------------------------------------------------- Cartesian Forces: Max 0.000624606 RMS 0.000331727 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000600819 RMS 0.000176693 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 249 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.92D-06 DEPred=-3.92D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.64D-02 DXNew= 5.0454D-01 7.9269D-02 Trust test= 1.00D+00 RLast= 2.64D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01110 0.05267 0.05290 0.05314 0.15961 Eigenvalues --- 0.16000 0.16000 0.16000 0.16075 0.16597 Eigenvalues --- 0.28289 0.34629 0.34636 0.34636 0.34636 Eigenvalues --- 0.34643 0.355321000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.11027218D-02 Quartic linear search produced a step of 0.00119. Iteration 1 RMS(Cart)= 0.00000660 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06263 0.00000 -0.00000 0.00000 0.00000 2.06263 R2 2.91509 -0.00000 -0.00000 -0.00001 -0.00001 2.91508 R3 2.06239 0.00000 -0.00000 0.00000 0.00000 2.06239 R4 2.06299 0.00000 0.00000 0.00000 0.00000 2.06299 R5 2.06263 0.00000 -0.00000 0.00000 0.00000 2.06264 R6 2.06239 0.00000 -0.00000 0.00000 0.00000 2.06239 R7 2.06299 0.00000 0.00000 0.00000 0.00000 2.06300 A1 1.95073 0.00000 -0.00000 0.00001 0.00001 1.95074 A2 1.87336 -0.00020 0.00000 -0.00000 0.00000 1.87336 A3 1.86455 0.00020 -0.00000 0.00000 -0.00000 1.86455 A4 1.95278 -0.00011 0.00000 -0.00000 0.00000 1.95278 A5 1.94869 0.00011 -0.00000 -0.00001 -0.00001 1.94868 A6 1.86871 0.00000 0.00000 -0.00001 -0.00001 1.86871 A7 1.95073 0.00000 -0.00000 0.00001 0.00001 1.95074 A8 1.95278 -0.00011 0.00000 -0.00000 0.00000 1.95278 A9 1.94869 0.00011 -0.00000 -0.00001 -0.00001 1.94868 A10 1.87336 -0.00020 0.00000 -0.00000 0.00000 1.87336 A11 1.86455 0.00020 -0.00000 0.00000 -0.00000 1.86455 A12 1.86872 0.00000 0.00000 -0.00001 -0.00001 1.86871 D1 2.16421 0.00060 0.00000 0.00000 0.00000 2.16421 D2 -2.01743 0.00027 0.00001 0.00001 0.00001 -2.01742 D3 0.07675 0.00027 0.00001 -0.00001 -0.00000 0.07675 D4 -2.01743 0.00027 0.00001 0.00001 0.00001 -2.01741 D5 0.08412 -0.00006 0.00001 0.00001 0.00003 0.08415 D6 2.17830 -0.00006 0.00001 -0.00000 0.00001 2.17832 D7 0.07675 0.00027 0.00001 -0.00001 -0.00000 0.07675 D8 2.17830 -0.00006 0.00001 -0.00000 0.00001 2.17831 D9 -2.01070 -0.00006 0.00001 -0.00002 -0.00000 -2.01071 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000011 0.001800 YES RMS Displacement 0.000007 0.001200 YES Predicted change in Energy=-1.816238D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0915 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5426 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0914 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0917 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0915 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0914 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0917 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.7684 -DE/DX = 0.0 ! ! A2 A(1,2,5) 107.3356 -DE/DX = -0.0002 ! ! A3 A(1,2,6) 106.8311 -DE/DX = 0.0002 ! ! A4 A(3,2,5) 111.8861 -DE/DX = -0.0001 ! ! A5 A(3,2,6) 111.6518 -DE/DX = 0.0001 ! ! A6 A(5,2,6) 107.0694 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.7684 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.886 -DE/DX = -0.0001 ! ! A9 A(2,3,8) 111.6518 -DE/DX = 0.0001 ! ! A10 A(4,3,7) 107.3356 -DE/DX = -0.0002 ! ! A11 A(4,3,8) 106.8311 -DE/DX = 0.0002 ! ! A12 A(7,3,8) 107.0695 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 123.9998 -DE/DX = 0.0006 ! ! D2 D(1,2,3,7) -115.5902 -DE/DX = 0.0003 ! ! D3 D(1,2,3,8) 4.3975 -DE/DX = 0.0003 ! ! D4 D(5,2,3,4) -115.5901 -DE/DX = 0.0003 ! ! D5 D(5,2,3,7) 4.8199 -DE/DX = -0.0001 ! ! D6 D(5,2,3,8) 124.8076 -DE/DX = -0.0001 ! ! D7 D(6,2,3,4) 4.3975 -DE/DX = 0.0003 ! ! D8 D(6,2,3,7) 124.8074 -DE/DX = -0.0001 ! ! D9 D(6,2,3,8) -115.2048 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00082183 RMS(Int)= 0.00126401 Iteration 2 RMS(Cart)= 0.00000114 RMS(Int)= 0.00126401 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126401 Iteration 1 RMS(Cart)= 0.00048247 RMS(Int)= 0.00074186 Iteration 2 RMS(Cart)= 0.00028327 RMS(Int)= 0.00082691 Iteration 3 RMS(Cart)= 0.00016631 RMS(Int)= 0.00094149 Iteration 4 RMS(Cart)= 0.00009764 RMS(Int)= 0.00102382 Iteration 5 RMS(Cart)= 0.00005732 RMS(Int)= 0.00107608 Iteration 6 RMS(Cart)= 0.00003365 RMS(Int)= 0.00110791 Iteration 7 RMS(Cart)= 0.00001975 RMS(Int)= 0.00112695 Iteration 8 RMS(Cart)= 0.00001160 RMS(Int)= 0.00113825 Iteration 9 RMS(Cart)= 0.00000681 RMS(Int)= 0.00114492 Iteration 10 RMS(Cart)= 0.00000400 RMS(Int)= 0.00114885 Iteration 11 RMS(Cart)= 0.00000235 RMS(Int)= 0.00115116 Iteration 12 RMS(Cart)= 0.00000138 RMS(Int)= 0.00115252 Iteration 13 RMS(Cart)= 0.00000081 RMS(Int)= 0.00115331 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.201435 -0.896320 0.503389 2 6 0 -0.000205 0.000497 1.092116 3 6 0 1.432188 -0.000497 1.664692 4 1 0 1.983792 0.896320 1.376897 5 1 0 -0.752275 0.042954 1.881847 6 1 0 -0.173645 0.857186 0.438061 7 1 0 1.432646 -0.042952 2.755235 8 1 0 2.008694 -0.857187 1.310415 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091500 0.000000 3 C 2.195415 1.542594 0.000000 4 H 2.958343 2.195415 1.091500 0.000000 5 H 1.756646 1.091369 2.195660 2.910201 0.000000 6 H 1.754942 1.091690 2.195210 2.353185 1.755650 7 H 2.910201 2.195658 1.091369 1.756646 2.354584 8 H 2.353187 2.195211 1.091690 1.754943 2.959685 6 7 8 6 H 0.000000 7 H 2.959681 0.000000 8 H 2.909068 1.755652 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.3351059 19.6295028 19.6254313 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0448731516 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.67D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000512 0.000514 -0.001281 Rot= 1.000000 -0.000043 0.000000 0.000107 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8541853282 A.U. after 5 cycles NFock= 5 Conv=0.92D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000146903 -0.000204169 0.000348971 2 6 0.000116354 0.000226213 -0.000278565 3 6 0.000107721 -0.000226221 -0.000281925 4 1 -0.000134157 0.000204166 0.000354254 5 1 -0.000049672 0.000167953 0.000032707 6 1 0.000087809 -0.000149046 -0.000100367 7 1 0.000013281 -0.000167941 0.000058017 8 1 0.000005567 0.000149045 -0.000133092 ------------------------------------------------------------------- Cartesian Forces: Max 0.000354254 RMS 0.000182374 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000304098 RMS 0.000109240 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 250 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01110 0.05284 0.05290 0.05297 0.15963 Eigenvalues --- 0.16000 0.16000 0.16000 0.16075 0.16597 Eigenvalues --- 0.28289 0.34629 0.34636 0.34636 0.34636 Eigenvalues --- 0.34643 0.355321000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.82758161D-06 EMin= 1.11037760D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00388088 RMS(Int)= 0.00001209 Iteration 2 RMS(Cart)= 0.00001135 RMS(Int)= 0.00000242 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000242 Iteration 1 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000072 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06264 0.00001 0.00000 0.00000 0.00000 2.06264 R2 2.91508 -0.00001 0.00000 -0.00009 -0.00009 2.91499 R3 2.06239 0.00006 0.00000 -0.00003 -0.00003 2.06236 R4 2.06299 -0.00007 0.00000 0.00005 0.00005 2.06304 R5 2.06264 0.00001 0.00000 0.00000 0.00000 2.06264 R6 2.06239 0.00006 0.00000 -0.00003 -0.00003 2.06236 R7 2.06300 -0.00007 0.00000 0.00005 0.00005 2.06304 A1 1.95074 0.00001 0.00000 -0.00002 -0.00003 1.95071 A2 1.87048 -0.00008 0.00000 0.00345 0.00345 1.87393 A3 1.86746 0.00007 0.00000 -0.00340 -0.00341 1.86405 A4 1.95122 -0.00001 0.00000 0.00179 0.00179 1.95301 A5 1.95025 0.00000 0.00000 -0.00184 -0.00184 1.94841 A6 1.86871 0.00001 0.00000 0.00001 0.00001 1.86872 A7 1.95073 0.00001 0.00000 -0.00002 -0.00003 1.95071 A8 1.95122 -0.00001 0.00000 0.00179 0.00179 1.95301 A9 1.95025 0.00000 0.00000 -0.00184 -0.00184 1.94841 A10 1.87048 -0.00008 0.00000 0.00345 0.00345 1.87393 A11 1.86746 0.00007 0.00000 -0.00340 -0.00341 1.86405 A12 1.86871 0.00001 0.00000 0.00001 0.00001 1.86872 D1 2.17293 0.00030 0.00000 0.00000 0.00000 2.17293 D2 -2.01348 0.00020 0.00000 0.00565 0.00566 -2.00782 D3 0.08070 0.00020 0.00000 0.00563 0.00563 0.08633 D4 -2.01348 0.00020 0.00000 0.00565 0.00566 -2.00782 D5 0.08330 0.00009 0.00000 0.01131 0.01131 0.09461 D6 2.17748 0.00010 0.00000 0.01128 0.01128 2.18876 D7 0.08070 0.00020 0.00000 0.00563 0.00563 0.08633 D8 2.17747 0.00010 0.00000 0.01128 0.01128 2.18876 D9 -2.01154 0.00010 0.00000 0.01126 0.01126 -2.00028 Item Value Threshold Converged? Maximum Force 0.000133 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.008870 0.001800 NO RMS Displacement 0.003882 0.001200 NO Predicted change in Energy=-3.917151D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.201258 -0.897325 0.505130 2 6 0 -0.000761 -0.000156 1.093569 3 6 0 1.431589 0.000155 1.666128 4 1 0 1.982464 0.897326 1.378037 5 1 0 -0.754173 0.047648 1.881693 6 1 0 -0.171211 0.853765 0.435082 7 1 0 1.434128 -0.047645 2.756432 8 1 0 2.008984 -0.853766 1.306579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091501 0.000000 3 C 2.195355 1.542547 0.000000 4 H 2.958274 2.195354 1.091501 0.000000 5 H 1.758868 1.091354 2.196880 2.909434 0.000000 6 H 1.752749 1.091714 2.193877 2.351464 1.755664 7 H 2.909435 2.196879 1.091354 1.758868 2.358583 8 H 2.351466 2.193878 1.091715 1.752749 2.962827 6 7 8 6 H 0.000000 7 H 2.962824 0.000000 8 H 2.903174 1.755666 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.3332940 19.6362409 19.6209354 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0454502593 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.68D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000606 -0.000604 0.001517 Rot= 1.000000 0.000050 -0.000000 -0.000126 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8541892442 A.U. after 5 cycles NFock= 5 Conv=0.92D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000280894 -0.000397101 0.000700332 2 6 0.000283211 0.000601875 -0.000700195 3 6 0.000277456 -0.000601871 -0.000702398 4 1 -0.000279260 0.000397095 0.000701126 5 1 -0.000000525 0.000000447 0.000000062 6 1 0.000000211 0.000000424 0.000000323 7 1 0.000000175 -0.000000440 0.000000493 8 1 -0.000000374 -0.000000429 0.000000257 ------------------------------------------------------------------- Cartesian Forces: Max 0.000702398 RMS 0.000371911 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000674270 RMS 0.000198295 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 250 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.92D-06 DEPred=-3.92D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.64D-02 DXNew= 5.0454D-01 7.9192D-02 Trust test= 1.00D+00 RLast= 2.64D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01111 0.05264 0.05290 0.05317 0.15961 Eigenvalues --- 0.16000 0.16000 0.16000 0.16075 0.16595 Eigenvalues --- 0.28288 0.34629 0.34636 0.34636 0.34636 Eigenvalues --- 0.34643 0.355311000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.11070371D-02 Quartic linear search produced a step of 0.00115. Iteration 1 RMS(Cart)= 0.00000666 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06264 0.00000 0.00000 0.00000 0.00000 2.06264 R2 2.91499 -0.00000 -0.00000 -0.00001 -0.00001 2.91498 R3 2.06236 0.00000 -0.00000 0.00000 0.00000 2.06236 R4 2.06304 0.00000 0.00000 0.00000 0.00000 2.06304 R5 2.06264 0.00000 0.00000 0.00000 0.00000 2.06264 R6 2.06236 0.00000 -0.00000 0.00000 0.00000 2.06236 R7 2.06304 0.00000 0.00000 0.00000 0.00000 2.06304 A1 1.95071 0.00000 -0.00000 0.00001 0.00001 1.95072 A2 1.87393 -0.00022 0.00000 -0.00000 0.00000 1.87393 A3 1.86405 0.00022 -0.00000 0.00000 -0.00000 1.86405 A4 1.95301 -0.00012 0.00000 -0.00000 0.00000 1.95301 A5 1.94841 0.00012 -0.00000 -0.00001 -0.00001 1.94840 A6 1.86872 0.00000 0.00000 -0.00001 -0.00001 1.86871 A7 1.95071 0.00000 -0.00000 0.00001 0.00001 1.95072 A8 1.95301 -0.00012 0.00000 -0.00000 0.00000 1.95301 A9 1.94841 0.00012 -0.00000 -0.00001 -0.00001 1.94840 A10 1.87393 -0.00022 0.00000 -0.00000 0.00000 1.87393 A11 1.86405 0.00022 -0.00000 0.00000 -0.00000 1.86405 A12 1.86872 0.00000 0.00000 -0.00001 -0.00001 1.86871 D1 2.17293 0.00067 0.00000 0.00000 0.00000 2.17293 D2 -2.00782 0.00030 0.00001 0.00001 0.00001 -2.00781 D3 0.08633 0.00030 0.00001 -0.00001 -0.00000 0.08632 D4 -2.00782 0.00030 0.00001 0.00001 0.00001 -2.00780 D5 0.09461 -0.00007 0.00001 0.00002 0.00003 0.09464 D6 2.18876 -0.00006 0.00001 -0.00000 0.00001 2.18877 D7 0.08633 0.00030 0.00001 -0.00001 -0.00000 0.08632 D8 2.18876 -0.00006 0.00001 -0.00000 0.00001 2.18877 D9 -2.00028 -0.00006 0.00001 -0.00002 -0.00000 -2.00028 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000012 0.001800 YES RMS Displacement 0.000007 0.001200 YES Predicted change in Energy=-2.033168D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0915 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5425 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0914 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0917 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0915 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0914 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0917 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.7673 -DE/DX = 0.0 ! ! A2 A(1,2,5) 107.3684 -DE/DX = -0.0002 ! ! A3 A(1,2,6) 106.8022 -DE/DX = 0.0002 ! ! A4 A(3,2,5) 111.8991 -DE/DX = -0.0001 ! ! A5 A(3,2,6) 111.6356 -DE/DX = 0.0001 ! ! A6 A(5,2,6) 107.0697 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.7673 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.899 -DE/DX = -0.0001 ! ! A9 A(2,3,8) 111.6356 -DE/DX = 0.0001 ! ! A10 A(4,3,7) 107.3683 -DE/DX = -0.0002 ! ! A11 A(4,3,8) 106.8023 -DE/DX = 0.0002 ! ! A12 A(7,3,8) 107.0698 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 124.4998 -DE/DX = 0.0007 ! ! D2 D(1,2,3,7) -115.0398 -DE/DX = 0.0003 ! ! D3 D(1,2,3,8) 4.9461 -DE/DX = 0.0003 ! ! D4 D(5,2,3,4) -115.0396 -DE/DX = 0.0003 ! ! D5 D(5,2,3,7) 5.4208 -DE/DX = -0.0001 ! ! D6 D(5,2,3,8) 125.4067 -DE/DX = -0.0001 ! ! D7 D(6,2,3,4) 4.9461 -DE/DX = 0.0003 ! ! D8 D(6,2,3,7) 125.4065 -DE/DX = -0.0001 ! ! D9 D(6,2,3,8) -114.6076 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00082246 RMS(Int)= 0.00126401 Iteration 2 RMS(Cart)= 0.00000114 RMS(Int)= 0.00126401 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126401 Iteration 1 RMS(Cart)= 0.00048284 RMS(Int)= 0.00074187 Iteration 2 RMS(Cart)= 0.00028350 RMS(Int)= 0.00082692 Iteration 3 RMS(Cart)= 0.00016644 RMS(Int)= 0.00094150 Iteration 4 RMS(Cart)= 0.00009772 RMS(Int)= 0.00102383 Iteration 5 RMS(Cart)= 0.00005737 RMS(Int)= 0.00107609 Iteration 6 RMS(Cart)= 0.00003368 RMS(Int)= 0.00110792 Iteration 7 RMS(Cart)= 0.00001977 RMS(Int)= 0.00112697 Iteration 8 RMS(Cart)= 0.00001161 RMS(Int)= 0.00113826 Iteration 9 RMS(Cart)= 0.00000681 RMS(Int)= 0.00114494 Iteration 10 RMS(Cart)= 0.00000400 RMS(Int)= 0.00114887 Iteration 11 RMS(Cart)= 0.00000235 RMS(Int)= 0.00115118 Iteration 12 RMS(Cart)= 0.00000138 RMS(Int)= 0.00115254 Iteration 13 RMS(Cart)= 0.00000081 RMS(Int)= 0.00115333 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.202826 -0.898535 0.507306 2 6 0 -0.000271 0.000394 1.092347 3 6 0 1.432076 -0.000394 1.664905 4 1 0 1.982100 0.898536 1.380694 5 1 0 -0.752426 0.048101 1.881678 6 1 0 -0.171878 0.854304 0.434145 7 1 0 1.432872 -0.048098 2.755216 8 1 0 2.010113 -0.854304 1.306360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091502 0.000000 3 C 2.195358 1.542543 0.000000 4 H 2.960772 2.195357 1.091502 0.000000 5 H 1.757009 1.091355 2.195767 2.907207 0.000000 6 H 1.754638 1.091715 2.194982 2.353196 1.755662 7 H 2.907207 2.195765 1.091355 1.757008 2.355388 8 H 2.353198 2.194983 1.091715 1.754639 2.962591 6 7 8 6 H 0.000000 7 H 2.962588 0.000000 8 H 2.905372 1.755665 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.3328759 19.6314960 19.6257967 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0454500378 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.68D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000513 0.000509 -0.001284 Rot= 1.000000 -0.000043 0.000000 0.000106 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8542003608 A.U. after 6 cycles NFock= 6 Conv=0.34D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000177324 -0.000245448 0.000426313 2 6 0.000147695 0.000291022 -0.000355473 3 6 0.000138029 -0.000291032 -0.000359244 4 1 -0.000165429 0.000245446 0.000431255 5 1 -0.000049102 0.000168050 0.000032033 6 1 0.000087311 -0.000149723 -0.000099735 7 1 0.000013330 -0.000168037 0.000057138 8 1 0.000005491 0.000149721 -0.000132287 ------------------------------------------------------------------- Cartesian Forces: Max 0.000431255 RMS 0.000219468 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000377636 RMS 0.000127511 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 251 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01111 0.05281 0.05290 0.05300 0.15963 Eigenvalues --- 0.16000 0.16000 0.16000 0.16075 0.16595 Eigenvalues --- 0.28288 0.34629 0.34636 0.34636 0.34636 Eigenvalues --- 0.34643 0.355311000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.81290349D-06 EMin= 1.11081395D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00387786 RMS(Int)= 0.00001207 Iteration 2 RMS(Cart)= 0.00001132 RMS(Int)= 0.00000242 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000242 Iteration 1 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000072 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06264 0.00001 0.00000 0.00000 0.00000 2.06264 R2 2.91498 -0.00001 0.00000 -0.00010 -0.00010 2.91489 R3 2.06236 0.00006 0.00000 -0.00003 -0.00003 2.06234 R4 2.06304 -0.00007 0.00000 0.00005 0.00005 2.06309 R5 2.06264 0.00001 0.00000 0.00000 0.00000 2.06264 R6 2.06236 0.00006 0.00000 -0.00003 -0.00003 2.06234 R7 2.06304 -0.00007 0.00000 0.00005 0.00005 2.06309 A1 1.95072 0.00001 0.00000 -0.00002 -0.00003 1.95069 A2 1.87106 -0.00010 0.00000 0.00345 0.00345 1.87450 A3 1.86695 0.00010 0.00000 -0.00340 -0.00340 1.86355 A4 1.95145 -0.00003 0.00000 0.00179 0.00178 1.95323 A5 1.94996 0.00002 0.00000 -0.00184 -0.00184 1.94812 A6 1.86871 0.00001 0.00000 0.00001 0.00001 1.86873 A7 1.95072 0.00001 0.00000 -0.00002 -0.00003 1.95069 A8 1.95144 -0.00003 0.00000 0.00179 0.00178 1.95323 A9 1.94996 0.00002 0.00000 -0.00184 -0.00184 1.94812 A10 1.87106 -0.00010 0.00000 0.00345 0.00345 1.87450 A11 1.86696 0.00010 0.00000 -0.00340 -0.00340 1.86355 A12 1.86872 0.00001 0.00000 0.00001 0.00001 1.86873 D1 2.18166 0.00038 0.00000 0.00000 0.00000 2.18166 D2 -2.00387 0.00023 0.00000 0.00565 0.00565 -1.99822 D3 0.09027 0.00024 0.00000 0.00562 0.00562 0.09589 D4 -2.00387 0.00023 0.00000 0.00565 0.00565 -1.99822 D5 0.09379 0.00008 0.00000 0.01129 0.01130 0.10509 D6 2.18793 0.00009 0.00000 0.01127 0.01127 2.19920 D7 0.09027 0.00024 0.00000 0.00562 0.00562 0.09589 D8 2.18793 0.00009 0.00000 0.01127 0.01127 2.19920 D9 -2.00111 0.00010 0.00000 0.01125 0.01124 -1.98987 Item Value Threshold Converged? Maximum Force 0.000133 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.008866 0.001800 NO RMS Displacement 0.003879 0.001200 NO Predicted change in Energy=-3.910170D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.202651 -0.899532 0.509048 2 6 0 -0.000825 -0.000252 1.093804 3 6 0 1.431473 0.000251 1.666342 4 1 0 1.980772 0.899533 1.381836 5 1 0 -0.754313 0.052792 1.881502 6 1 0 -0.169438 0.850870 0.431191 7 1 0 1.434361 -0.052790 2.756390 8 1 0 2.010381 -0.850870 1.302538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091503 0.000000 3 C 2.195291 1.542491 0.000000 4 H 2.960697 2.195290 1.091503 0.000000 5 H 1.759228 1.091341 2.196979 2.906428 0.000000 6 H 1.752447 1.091740 2.193642 2.351488 1.755679 7 H 2.906428 2.196977 1.091341 1.759227 2.359421 8 H 2.351490 2.193643 1.091740 1.752448 2.965694 6 7 8 6 H 0.000000 7 H 2.965691 0.000000 8 H 2.899444 1.755682 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.3308708 19.6383263 19.6214863 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0461000618 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.68D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000607 -0.000598 0.001519 Rot= 1.000000 0.000050 0.000000 -0.000125 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8542042695 A.U. after 6 cycles NFock= 6 Conv=0.47D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000311872 -0.000436320 0.000777796 2 6 0.000314203 0.000661554 -0.000777623 3 6 0.000308378 -0.000661549 -0.000779852 4 1 -0.000310216 0.000436310 0.000778599 5 1 -0.000000532 0.000000444 -0.000000012 6 1 0.000000160 0.000000442 0.000000338 7 1 0.000000227 -0.000000433 0.000000445 8 1 -0.000000348 -0.000000448 0.000000309 ------------------------------------------------------------------- Cartesian Forces: Max 0.000779852 RMS 0.000411674 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000747119 RMS 0.000219720 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 251 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.91D-06 DEPred=-3.91D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.64D-02 DXNew= 5.0454D-01 7.9105D-02 Trust test= 1.00D+00 RLast= 2.64D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01111 0.05262 0.05291 0.05320 0.15960 Eigenvalues --- 0.16000 0.16000 0.16000 0.16074 0.16593 Eigenvalues --- 0.28288 0.34629 0.34636 0.34636 0.34636 Eigenvalues --- 0.34643 0.355311000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.11122903D-02 Quartic linear search produced a step of 0.00111. Iteration 1 RMS(Cart)= 0.00000676 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06264 0.00000 0.00000 0.00000 0.00000 2.06264 R2 2.91489 -0.00000 -0.00000 -0.00001 -0.00001 2.91488 R3 2.06234 0.00000 -0.00000 0.00000 0.00000 2.06234 R4 2.06309 0.00000 0.00000 0.00000 0.00000 2.06309 R5 2.06264 0.00000 0.00000 0.00000 0.00000 2.06264 R6 2.06234 0.00000 -0.00000 0.00000 0.00000 2.06234 R7 2.06309 0.00000 0.00000 0.00000 0.00000 2.06309 A1 1.95069 0.00000 -0.00000 0.00002 0.00001 1.95070 A2 1.87450 -0.00025 0.00000 -0.00000 0.00000 1.87450 A3 1.86355 0.00025 -0.00000 0.00000 -0.00000 1.86355 A4 1.95323 -0.00013 0.00000 -0.00000 0.00000 1.95323 A5 1.94812 0.00013 -0.00000 -0.00001 -0.00001 1.94811 A6 1.86873 0.00000 0.00000 -0.00001 -0.00001 1.86872 A7 1.95069 0.00000 -0.00000 0.00001 0.00001 1.95070 A8 1.95323 -0.00013 0.00000 -0.00000 0.00000 1.95323 A9 1.94812 0.00013 -0.00000 -0.00001 -0.00001 1.94811 A10 1.87450 -0.00025 0.00000 -0.00000 0.00000 1.87450 A11 1.86355 0.00025 -0.00000 0.00000 -0.00000 1.86355 A12 1.86873 0.00000 0.00000 -0.00001 -0.00001 1.86872 D1 2.18166 0.00075 0.00000 0.00000 0.00000 2.18166 D2 -1.99822 0.00034 0.00001 0.00001 0.00001 -1.99821 D3 0.09589 0.00034 0.00001 -0.00001 -0.00000 0.09589 D4 -1.99822 0.00034 0.00001 0.00001 0.00001 -1.99820 D5 0.10509 -0.00007 0.00001 0.00002 0.00003 0.10512 D6 2.19920 -0.00007 0.00001 -0.00000 0.00001 2.19921 D7 0.09589 0.00034 0.00001 -0.00001 -0.00000 0.09589 D8 2.19920 -0.00007 0.00001 -0.00000 0.00001 2.19921 D9 -1.98987 -0.00007 0.00001 -0.00002 -0.00000 -1.98987 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000013 0.001800 YES RMS Displacement 0.000007 0.001200 YES Predicted change in Energy=-2.248416D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0915 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5425 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0913 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0917 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0915 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0913 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0917 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.7662 -DE/DX = 0.0 ! ! A2 A(1,2,5) 107.4011 -DE/DX = -0.0002 ! ! A3 A(1,2,6) 106.7738 -DE/DX = 0.0002 ! ! A4 A(3,2,5) 111.9119 -DE/DX = -0.0001 ! ! A5 A(3,2,6) 111.6192 -DE/DX = 0.0001 ! ! A6 A(5,2,6) 107.0701 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.7661 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.9118 -DE/DX = -0.0001 ! ! A9 A(2,3,8) 111.6193 -DE/DX = 0.0001 ! ! A10 A(4,3,7) 107.401 -DE/DX = -0.0002 ! ! A11 A(4,3,8) 106.7738 -DE/DX = 0.0002 ! ! A12 A(7,3,8) 107.0703 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 124.9998 -DE/DX = 0.0007 ! ! D2 D(1,2,3,7) -114.4897 -DE/DX = 0.0003 ! ! D3 D(1,2,3,8) 5.4943 -DE/DX = 0.0003 ! ! D4 D(5,2,3,4) -114.4895 -DE/DX = 0.0003 ! ! D5 D(5,2,3,7) 6.021 -DE/DX = -0.0001 ! ! D6 D(5,2,3,8) 126.005 -DE/DX = -0.0001 ! ! D7 D(6,2,3,4) 5.4944 -DE/DX = 0.0003 ! ! D8 D(6,2,3,7) 126.0048 -DE/DX = -0.0001 ! ! D9 D(6,2,3,8) -114.0111 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00082309 RMS(Int)= 0.00126402 Iteration 2 RMS(Cart)= 0.00000113 RMS(Int)= 0.00126402 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126402 Iteration 1 RMS(Cart)= 0.00048321 RMS(Int)= 0.00074188 Iteration 2 RMS(Cart)= 0.00028371 RMS(Int)= 0.00082693 Iteration 3 RMS(Cart)= 0.00016657 RMS(Int)= 0.00094151 Iteration 4 RMS(Cart)= 0.00009779 RMS(Int)= 0.00102384 Iteration 5 RMS(Cart)= 0.00005741 RMS(Int)= 0.00107611 Iteration 6 RMS(Cart)= 0.00003371 RMS(Int)= 0.00110794 Iteration 7 RMS(Cart)= 0.00001979 RMS(Int)= 0.00112699 Iteration 8 RMS(Cart)= 0.00001162 RMS(Int)= 0.00113828 Iteration 9 RMS(Cart)= 0.00000682 RMS(Int)= 0.00114496 Iteration 10 RMS(Cart)= 0.00000400 RMS(Int)= 0.00114889 Iteration 11 RMS(Cart)= 0.00000235 RMS(Int)= 0.00115120 Iteration 12 RMS(Cart)= 0.00000138 RMS(Int)= 0.00115256 Iteration 13 RMS(Cart)= 0.00000081 RMS(Int)= 0.00115335 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.204216 -0.900733 0.511231 2 6 0 -0.000333 0.000293 1.092579 3 6 0 1.431962 -0.000293 1.665116 4 1 0 1.980401 0.900733 1.384496 5 1 0 -0.752562 0.053241 1.881487 6 1 0 -0.170111 0.851404 0.430250 7 1 0 1.433103 -0.053239 2.755172 8 1 0 2.011518 -0.851405 1.302320 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091504 0.000000 3 C 2.195295 1.542487 0.000000 4 H 2.963178 2.195294 1.091504 0.000000 5 H 1.757370 1.091342 2.195865 2.904191 0.000000 6 H 1.754339 1.091740 2.194748 2.353236 1.755677 7 H 2.904192 2.195864 1.091342 1.757370 2.356225 8 H 2.353239 2.194749 1.091741 1.754340 2.965461 6 7 8 6 H 0.000000 7 H 2.965458 0.000000 8 H 2.901650 1.755680 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.3304079 19.6336069 19.6263171 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0460950833 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.68D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000514 0.000505 -0.001287 Rot= 1.000000 -0.000042 0.000000 0.000105 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8542169261 A.U. after 6 cycles NFock= 6 Conv=0.32D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000207630 -0.000285695 0.000503334 2 6 0.000178867 0.000354180 -0.000432112 3 6 0.000168273 -0.000354192 -0.000436253 4 1 -0.000196563 0.000285695 0.000507942 5 1 -0.000048565 0.000168140 0.000031394 6 1 0.000086801 -0.000150340 -0.000099124 7 1 0.000013378 -0.000168124 0.000056307 8 1 0.000005439 0.000150335 -0.000131489 ------------------------------------------------------------------- Cartesian Forces: Max 0.000507942 RMS 0.000257204 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000450567 RMS 0.000146535 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 252 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01111 0.05278 0.05291 0.05304 0.15963 Eigenvalues --- 0.16000 0.16000 0.16000 0.16074 0.16593 Eigenvalues --- 0.28288 0.34629 0.34636 0.34636 0.34636 Eigenvalues --- 0.34643 0.355311000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.79669898D-06 EMin= 1.11134401D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00387432 RMS(Int)= 0.00001205 Iteration 2 RMS(Cart)= 0.00001129 RMS(Int)= 0.00000241 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000241 Iteration 1 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000072 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06264 0.00001 0.00000 0.00000 0.00000 2.06265 R2 2.91488 -0.00001 0.00000 -0.00011 -0.00011 2.91477 R3 2.06234 0.00006 0.00000 -0.00002 -0.00002 2.06231 R4 2.06309 -0.00007 0.00000 0.00005 0.00005 2.06314 R5 2.06264 0.00001 0.00000 0.00000 0.00000 2.06265 R6 2.06234 0.00006 0.00000 -0.00002 -0.00002 2.06231 R7 2.06309 -0.00007 0.00000 0.00005 0.00005 2.06314 A1 1.95070 0.00000 0.00000 -0.00003 -0.00003 1.95066 A2 1.87163 -0.00013 0.00000 0.00345 0.00344 1.87507 A3 1.86646 0.00012 0.00000 -0.00339 -0.00340 1.86306 A4 1.95167 -0.00004 0.00000 0.00178 0.00178 1.95345 A5 1.94968 0.00003 0.00000 -0.00184 -0.00184 1.94784 A6 1.86872 0.00001 0.00000 0.00001 0.00002 1.86874 A7 1.95069 0.00000 0.00000 -0.00003 -0.00003 1.95066 A8 1.95167 -0.00004 0.00000 0.00178 0.00178 1.95345 A9 1.94968 0.00003 0.00000 -0.00184 -0.00184 1.94784 A10 1.87163 -0.00013 0.00000 0.00345 0.00344 1.87507 A11 1.86646 0.00012 0.00000 -0.00339 -0.00339 1.86307 A12 1.86873 0.00001 0.00000 0.00001 0.00002 1.86874 D1 2.19038 0.00045 0.00000 0.00000 0.00000 2.19039 D2 -1.99427 0.00026 0.00000 0.00564 0.00564 -1.98863 D3 0.09984 0.00027 0.00000 0.00562 0.00562 0.10545 D4 -1.99427 0.00026 0.00000 0.00564 0.00564 -1.98862 D5 0.10426 0.00008 0.00000 0.01128 0.01128 0.11555 D6 2.19837 0.00008 0.00000 0.01126 0.01126 2.20963 D7 0.09984 0.00027 0.00000 0.00562 0.00562 0.10546 D8 2.19837 0.00008 0.00000 0.01126 0.01126 2.20963 D9 -1.99070 0.00009 0.00000 0.01123 0.01123 -1.97947 Item Value Threshold Converged? Maximum Force 0.000133 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.008861 0.001800 NO RMS Displacement 0.003875 0.001200 NO Predicted change in Energy=-3.902423D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.204044 -0.901720 0.512975 2 6 0 -0.000885 -0.000347 1.094040 3 6 0 1.431355 0.000346 1.666554 4 1 0 1.979074 0.901721 1.385641 5 1 0 -0.754437 0.057930 1.881289 6 1 0 -0.167664 0.847958 0.427320 7 1 0 1.434598 -0.057928 2.756321 8 1 0 2.011765 -0.847959 1.298511 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091506 0.000000 3 C 2.195222 1.542429 0.000000 4 H 2.963098 2.195221 1.091506 0.000000 5 H 1.759587 1.091329 2.197069 2.903400 0.000000 6 H 1.752152 1.091765 2.193402 2.351543 1.755697 7 H 2.903401 2.197068 1.091329 1.759586 2.360292 8 H 2.351545 2.193403 1.091766 1.752153 2.968525 6 7 8 6 H 0.000000 7 H 2.968522 0.000000 8 H 2.895690 1.755700 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.3282015 19.6405228 19.6221881 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0468137472 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.68D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000608 -0.000592 0.001522 Rot= 1.000000 0.000049 0.000000 -0.000124 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8542208267 A.U. after 6 cycles NFock= 6 Conv=0.47D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000342686 -0.000474407 0.000854892 2 6 0.000345044 0.000719544 -0.000854759 3 6 0.000339201 -0.000719537 -0.000856992 4 1 -0.000341034 0.000474397 0.000855692 5 1 -0.000000569 0.000000446 -0.000000024 6 1 0.000000116 0.000000435 0.000000363 7 1 0.000000259 -0.000000432 0.000000466 8 1 -0.000000331 -0.000000445 0.000000361 ------------------------------------------------------------------- Cartesian Forces: Max 0.000856992 RMS 0.000450996 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000819292 RMS 0.000240946 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 252 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.90D-06 DEPred=-3.90D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.63D-02 DXNew= 5.0454D-01 7.9006D-02 Trust test= 1.00D+00 RLast= 2.63D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01112 0.05259 0.05291 0.05323 0.15960 Eigenvalues --- 0.16000 0.16000 0.16000 0.16074 0.16591 Eigenvalues --- 0.28287 0.34629 0.34636 0.34636 0.34636 Eigenvalues --- 0.34643 0.355301000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.11184954D-02 Quartic linear search produced a step of 0.00107. Iteration 1 RMS(Cart)= 0.00000687 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06265 0.00000 0.00000 0.00000 0.00000 2.06265 R2 2.91477 -0.00000 -0.00000 -0.00001 -0.00001 2.91476 R3 2.06231 0.00000 -0.00000 0.00000 0.00000 2.06231 R4 2.06314 0.00000 0.00000 0.00000 0.00000 2.06314 R5 2.06265 0.00000 0.00000 0.00000 0.00000 2.06265 R6 2.06231 0.00000 -0.00000 0.00000 0.00000 2.06231 R7 2.06314 0.00000 0.00000 0.00000 0.00000 2.06314 A1 1.95066 0.00000 -0.00000 0.00002 0.00002 1.95068 A2 1.87507 -0.00027 0.00000 -0.00000 0.00000 1.87507 A3 1.86306 0.00027 -0.00000 0.00000 -0.00000 1.86306 A4 1.95345 -0.00015 0.00000 -0.00000 0.00000 1.95345 A5 1.94784 0.00015 -0.00000 -0.00001 -0.00001 1.94783 A6 1.86874 0.00000 0.00000 -0.00001 -0.00001 1.86873 A7 1.95066 0.00000 -0.00000 0.00002 0.00002 1.95068 A8 1.95345 -0.00015 0.00000 -0.00000 0.00000 1.95345 A9 1.94784 0.00015 -0.00000 -0.00001 -0.00001 1.94783 A10 1.87507 -0.00027 0.00000 -0.00000 0.00000 1.87507 A11 1.86307 0.00027 -0.00000 0.00000 -0.00000 1.86307 A12 1.86874 0.00000 0.00000 -0.00001 -0.00001 1.86873 D1 2.19039 0.00082 0.00000 0.00000 0.00000 2.19039 D2 -1.98863 0.00037 0.00001 0.00001 0.00001 -1.98861 D3 0.10545 0.00037 0.00001 -0.00001 -0.00000 0.10545 D4 -1.98862 0.00037 0.00001 0.00001 0.00001 -1.98861 D5 0.11555 -0.00008 0.00001 0.00002 0.00003 0.11558 D6 2.20963 -0.00008 0.00001 -0.00000 0.00001 2.20964 D7 0.10546 0.00037 0.00001 -0.00001 -0.00000 0.10545 D8 2.20963 -0.00008 0.00001 -0.00000 0.00001 2.20964 D9 -1.97947 -0.00008 0.00001 -0.00002 -0.00001 -1.97948 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000014 0.001800 YES RMS Displacement 0.000007 0.001200 YES Predicted change in Energy=-2.461517D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0915 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5424 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0913 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0918 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0915 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0913 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0918 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.7649 -DE/DX = 0.0 ! ! A2 A(1,2,5) 107.4336 -DE/DX = -0.0003 ! ! A3 A(1,2,6) 106.7458 -DE/DX = 0.0003 ! ! A4 A(3,2,5) 111.9244 -DE/DX = -0.0001 ! ! A5 A(3,2,6) 111.6028 -DE/DX = 0.0001 ! ! A6 A(5,2,6) 107.0708 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.7647 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.9243 -DE/DX = -0.0001 ! ! A9 A(2,3,8) 111.6028 -DE/DX = 0.0001 ! ! A10 A(4,3,7) 107.4336 -DE/DX = -0.0003 ! ! A11 A(4,3,8) 106.7458 -DE/DX = 0.0003 ! ! A12 A(7,3,8) 107.071 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 125.4998 -DE/DX = 0.0008 ! ! D2 D(1,2,3,7) -113.94 -DE/DX = 0.0004 ! ! D3 D(1,2,3,8) 6.0421 -DE/DX = 0.0004 ! ! D4 D(5,2,3,4) -113.9397 -DE/DX = 0.0004 ! ! D5 D(5,2,3,7) 6.6204 -DE/DX = -0.0001 ! ! D6 D(5,2,3,8) 126.6025 -DE/DX = -0.0001 ! ! D7 D(6,2,3,4) 6.0422 -DE/DX = 0.0004 ! ! D8 D(6,2,3,7) 126.6024 -DE/DX = -0.0001 ! ! D9 D(6,2,3,8) -113.4155 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00082371 RMS(Int)= 0.00126402 Iteration 2 RMS(Cart)= 0.00000113 RMS(Int)= 0.00126402 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126402 Iteration 1 RMS(Cart)= 0.00048358 RMS(Int)= 0.00074189 Iteration 2 RMS(Cart)= 0.00028393 RMS(Int)= 0.00082694 Iteration 3 RMS(Cart)= 0.00016670 RMS(Int)= 0.00094153 Iteration 4 RMS(Cart)= 0.00009787 RMS(Int)= 0.00102386 Iteration 5 RMS(Cart)= 0.00005746 RMS(Int)= 0.00107613 Iteration 6 RMS(Cart)= 0.00003373 RMS(Int)= 0.00110796 Iteration 7 RMS(Cart)= 0.00001980 RMS(Int)= 0.00112701 Iteration 8 RMS(Cart)= 0.00001163 RMS(Int)= 0.00113831 Iteration 9 RMS(Cart)= 0.00000683 RMS(Int)= 0.00114498 Iteration 10 RMS(Cart)= 0.00000401 RMS(Int)= 0.00114891 Iteration 11 RMS(Cart)= 0.00000235 RMS(Int)= 0.00115122 Iteration 12 RMS(Cart)= 0.00000138 RMS(Int)= 0.00115258 Iteration 13 RMS(Cart)= 0.00000081 RMS(Int)= 0.00115338 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.205607 -0.902911 0.515165 2 6 0 -0.000392 0.000193 1.092812 3 6 0 1.431845 -0.000194 1.665325 4 1 0 1.978696 0.902912 1.388305 5 1 0 -0.752683 0.058375 1.881274 6 1 0 -0.168344 0.848489 0.426374 7 1 0 1.433337 -0.058373 2.755102 8 1 0 2.012909 -0.848490 1.298295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091507 0.000000 3 C 2.195226 1.542425 0.000000 4 H 2.965561 2.195224 1.091507 0.000000 5 H 1.757731 1.091329 2.195957 2.901154 0.000000 6 H 1.754045 1.091766 2.194508 2.353307 1.755696 7 H 2.901155 2.195955 1.091329 1.757731 2.357094 8 H 2.353310 2.194509 1.091766 1.754047 2.968294 6 7 8 6 H 0.000000 7 H 2.968291 0.000000 8 H 2.897904 1.755698 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.3276894 19.6358297 19.6269880 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0468037701 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.68D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000516 0.000500 -0.001290 Rot= 1.000000 -0.000042 0.000000 0.000104 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8542350091 A.U. after 6 cycles NFock= 6 Conv=0.32D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000237779 -0.000324815 0.000579997 2 6 0.000209882 0.000415644 -0.000508390 3 6 0.000198383 -0.000415657 -0.000512890 4 1 -0.000227565 0.000324815 0.000584261 5 1 -0.000048005 0.000168223 0.000030734 6 1 0.000086291 -0.000150968 -0.000098486 7 1 0.000013424 -0.000168204 0.000055445 8 1 0.000005368 0.000150962 -0.000130670 ------------------------------------------------------------------- Cartesian Forces: Max 0.000584261 RMS 0.000295132 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000522824 RMS 0.000165967 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 253 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01112 0.05276 0.05291 0.05307 0.15962 Eigenvalues --- 0.16000 0.16000 0.16000 0.16074 0.16591 Eigenvalues --- 0.28287 0.34629 0.34636 0.34636 0.34636 Eigenvalues --- 0.34643 0.355301000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.77929425D-06 EMin= 1.11196917D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00387032 RMS(Int)= 0.00001203 Iteration 2 RMS(Cart)= 0.00001126 RMS(Int)= 0.00000241 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000241 Iteration 1 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000072 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06265 0.00001 0.00000 0.00000 0.00000 2.06265 R2 2.91476 -0.00001 0.00000 -0.00012 -0.00012 2.91464 R3 2.06231 0.00006 0.00000 -0.00002 -0.00002 2.06229 R4 2.06314 -0.00007 0.00000 0.00005 0.00005 2.06319 R5 2.06265 0.00001 0.00000 0.00000 0.00000 2.06265 R6 2.06231 0.00006 0.00000 -0.00002 -0.00002 2.06229 R7 2.06314 -0.00007 0.00000 0.00005 0.00005 2.06319 A1 1.95067 0.00000 0.00000 -0.00003 -0.00003 1.95064 A2 1.87220 -0.00015 0.00000 0.00344 0.00344 1.87564 A3 1.86597 0.00015 0.00000 -0.00339 -0.00339 1.86258 A4 1.95189 -0.00005 0.00000 0.00178 0.00177 1.95366 A5 1.94939 0.00004 0.00000 -0.00184 -0.00184 1.94755 A6 1.86873 0.00001 0.00000 0.00002 0.00002 1.86875 A7 1.95067 0.00000 0.00000 -0.00003 -0.00003 1.95064 A8 1.95189 -0.00005 0.00000 0.00178 0.00177 1.95366 A9 1.94939 0.00004 0.00000 -0.00184 -0.00184 1.94755 A10 1.87220 -0.00015 0.00000 0.00344 0.00344 1.87563 A11 1.86597 0.00015 0.00000 -0.00339 -0.00339 1.86259 A12 1.86874 0.00001 0.00000 0.00002 0.00002 1.86876 D1 2.19911 0.00052 0.00000 0.00000 0.00000 2.19911 D2 -1.98468 0.00030 0.00000 0.00563 0.00564 -1.97904 D3 0.10940 0.00030 0.00000 0.00561 0.00561 0.11501 D4 -1.98467 0.00030 0.00000 0.00563 0.00564 -1.97904 D5 0.11472 0.00007 0.00000 0.01127 0.01127 0.12599 D6 2.20880 0.00008 0.00000 0.01124 0.01124 2.22004 D7 0.10940 0.00030 0.00000 0.00561 0.00561 0.11501 D8 2.20880 0.00008 0.00000 0.01124 0.01124 2.22004 D9 -1.98031 0.00008 0.00000 0.01122 0.01121 -1.96910 Item Value Threshold Converged? Maximum Force 0.000133 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.008854 0.001800 NO RMS Displacement 0.003871 0.001200 NO Predicted change in Energy=-3.894071D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.205437 -0.903890 0.516909 2 6 0 -0.000943 -0.000439 1.094275 3 6 0 1.431235 0.000439 1.666765 4 1 0 1.977370 0.903891 1.389452 5 1 0 -0.754546 0.063061 1.881055 6 1 0 -0.165891 0.845031 0.423470 7 1 0 1.434839 -0.063058 2.756227 8 1 0 2.013134 -0.845032 1.294500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091509 0.000000 3 C 2.195147 1.542361 0.000000 4 H 2.965476 2.195145 1.091509 0.000000 5 H 1.759945 1.091317 2.197152 2.900351 0.000000 6 H 1.751861 1.091791 2.193155 2.351628 1.755718 7 H 2.900352 2.197151 1.091317 1.759944 2.361194 8 H 2.351631 2.193156 1.091791 1.751863 2.971318 6 7 8 6 H 0.000000 7 H 2.971316 0.000000 8 H 2.891912 1.755721 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.3252886 19.6428307 19.6230417 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0475920197 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.68D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000609 -0.000586 0.001524 Rot= 1.000000 0.000049 0.000000 -0.000122 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8542389011 A.U. after 6 cycles NFock= 6 Conv=0.48D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000373320 -0.000511364 0.000931544 2 6 0.000375685 0.000775801 -0.000931423 3 6 0.000369846 -0.000775792 -0.000933651 4 1 -0.000371678 0.000511351 0.000932339 5 1 -0.000000593 0.000000447 -0.000000063 6 1 0.000000068 0.000000439 0.000000383 7 1 0.000000301 -0.000000430 0.000000457 8 1 -0.000000309 -0.000000451 0.000000414 ------------------------------------------------------------------- Cartesian Forces: Max 0.000933651 RMS 0.000489831 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000890733 RMS 0.000261958 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 253 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.89D-06 DEPred=-3.89D-06 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 2.63D-02 DXNew= 5.0454D-01 7.8898D-02 Trust test= 9.99D-01 RLast= 2.63D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01113 0.05257 0.05292 0.05326 0.15960 Eigenvalues --- 0.16000 0.16000 0.16000 0.16073 0.16589 Eigenvalues --- 0.28286 0.34629 0.34636 0.34636 0.34636 Eigenvalues --- 0.34643 0.355291000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.11256296D-02 Quartic linear search produced a step of 0.00103. Iteration 1 RMS(Cart)= 0.00000701 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06265 0.00000 0.00000 0.00000 0.00000 2.06265 R2 2.91464 -0.00000 -0.00000 -0.00001 -0.00001 2.91463 R3 2.06229 0.00000 -0.00000 0.00000 0.00000 2.06229 R4 2.06319 0.00000 0.00000 0.00000 0.00000 2.06319 R5 2.06265 0.00000 0.00000 0.00000 0.00000 2.06265 R6 2.06229 0.00000 -0.00000 0.00000 0.00000 2.06229 R7 2.06319 0.00000 0.00000 0.00000 0.00000 2.06319 A1 1.95064 0.00000 -0.00000 0.00002 0.00002 1.95066 A2 1.87564 -0.00029 0.00000 -0.00000 0.00000 1.87564 A3 1.86258 0.00030 -0.00000 0.00000 -0.00000 1.86258 A4 1.95366 -0.00016 0.00000 -0.00000 0.00000 1.95366 A5 1.94755 0.00016 -0.00000 -0.00001 -0.00001 1.94754 A6 1.86875 0.00000 0.00000 -0.00001 -0.00001 1.86874 A7 1.95064 0.00000 -0.00000 0.00002 0.00002 1.95065 A8 1.95366 -0.00016 0.00000 -0.00000 0.00000 1.95366 A9 1.94755 0.00016 -0.00000 -0.00001 -0.00001 1.94754 A10 1.87563 -0.00029 0.00000 -0.00000 0.00000 1.87564 A11 1.86259 0.00030 -0.00000 0.00000 -0.00000 1.86258 A12 1.86876 0.00000 0.00000 -0.00001 -0.00001 1.86875 D1 2.19911 0.00089 0.00000 0.00000 0.00000 2.19911 D2 -1.97904 0.00040 0.00001 0.00001 0.00002 -1.97903 D3 0.11501 0.00040 0.00001 -0.00001 -0.00000 0.11500 D4 -1.97904 0.00040 0.00001 0.00001 0.00002 -1.97902 D5 0.12599 -0.00009 0.00001 0.00002 0.00003 0.12602 D6 2.22004 -0.00009 0.00001 -0.00000 0.00001 2.22006 D7 0.11501 0.00040 0.00001 -0.00001 -0.00000 0.11501 D8 2.22004 -0.00009 0.00001 -0.00000 0.00001 2.22005 D9 -1.96910 -0.00008 0.00001 -0.00002 -0.00001 -1.96910 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000015 0.001800 YES RMS Displacement 0.000007 0.001200 YES Predicted change in Energy=-2.672476D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0915 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5424 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0913 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0918 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0915 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0913 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0918 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.7635 -DE/DX = 0.0 ! ! A2 A(1,2,5) 107.466 -DE/DX = -0.0003 ! ! A3 A(1,2,6) 106.7182 -DE/DX = 0.0003 ! ! A4 A(3,2,5) 111.9367 -DE/DX = -0.0002 ! ! A5 A(3,2,6) 111.5862 -DE/DX = 0.0002 ! ! A6 A(5,2,6) 107.0717 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.7633 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.9366 -DE/DX = -0.0002 ! ! A9 A(2,3,8) 111.5863 -DE/DX = 0.0002 ! ! A10 A(4,3,7) 107.4659 -DE/DX = -0.0003 ! ! A11 A(4,3,8) 106.7183 -DE/DX = 0.0003 ! ! A12 A(7,3,8) 107.0719 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 125.9998 -DE/DX = 0.0009 ! ! D2 D(1,2,3,7) -113.3907 -DE/DX = 0.0004 ! ! D3 D(1,2,3,8) 6.5894 -DE/DX = 0.0004 ! ! D4 D(5,2,3,4) -113.3905 -DE/DX = 0.0004 ! ! D5 D(5,2,3,7) 7.219 -DE/DX = -0.0001 ! ! D6 D(5,2,3,8) 127.1991 -DE/DX = -0.0001 ! ! D7 D(6,2,3,4) 6.5895 -DE/DX = 0.0004 ! ! D8 D(6,2,3,7) 127.199 -DE/DX = -0.0001 ! ! D9 D(6,2,3,8) -112.8209 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00082433 RMS(Int)= 0.00126403 Iteration 2 RMS(Cart)= 0.00000113 RMS(Int)= 0.00126403 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126403 Iteration 1 RMS(Cart)= 0.00048395 RMS(Int)= 0.00074190 Iteration 2 RMS(Cart)= 0.00028415 RMS(Int)= 0.00082695 Iteration 3 RMS(Cart)= 0.00016683 RMS(Int)= 0.00094154 Iteration 4 RMS(Cart)= 0.00009795 RMS(Int)= 0.00102388 Iteration 5 RMS(Cart)= 0.00005750 RMS(Int)= 0.00107615 Iteration 6 RMS(Cart)= 0.00003376 RMS(Int)= 0.00110798 Iteration 7 RMS(Cart)= 0.00001982 RMS(Int)= 0.00112703 Iteration 8 RMS(Cart)= 0.00001164 RMS(Int)= 0.00113833 Iteration 9 RMS(Cart)= 0.00000683 RMS(Int)= 0.00114501 Iteration 10 RMS(Cart)= 0.00000401 RMS(Int)= 0.00114894 Iteration 11 RMS(Cart)= 0.00000235 RMS(Int)= 0.00115125 Iteration 12 RMS(Cart)= 0.00000138 RMS(Int)= 0.00115261 Iteration 13 RMS(Cart)= 0.00000081 RMS(Int)= 0.00115341 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.206998 -0.905071 0.519106 2 6 0 -0.000449 0.000096 1.093044 3 6 0 1.431725 -0.000096 1.665533 4 1 0 1.976986 0.905072 1.392119 5 1 0 -0.752789 0.063501 1.881040 6 1 0 -0.166578 0.845558 0.422519 7 1 0 1.433576 -0.063499 2.755005 8 1 0 2.014287 -0.845559 1.294284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091510 0.000000 3 C 2.195150 1.542357 0.000000 4 H 2.967921 2.195149 1.091510 0.000000 5 H 1.758091 1.091318 2.196040 2.898096 0.000000 6 H 1.753757 1.091792 2.194262 2.353409 1.755717 7 H 2.898098 2.196039 1.091318 1.758091 2.357994 8 H 2.353412 2.194263 1.091792 1.753759 2.971091 6 7 8 6 H 0.000000 7 H 2.971088 0.000000 8 H 2.894135 1.755719 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.3247306 19.6381634 19.6278098 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0475768649 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.68D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000517 0.000496 -0.001293 Rot= 1.000000 -0.000041 0.000000 0.000104 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8542545938 A.U. after 6 cycles NFock= 6 Conv=0.32D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000267744 -0.000362798 0.000656215 2 6 0.000240713 0.000475369 -0.000584242 3 6 0.000228333 -0.000475383 -0.000589092 4 1 -0.000258392 0.000362799 0.000660132 5 1 -0.000047446 0.000168298 0.000030078 6 1 0.000085775 -0.000151585 -0.000097838 7 1 0.000013468 -0.000168277 0.000054587 8 1 0.000005294 0.000151578 -0.000129841 ------------------------------------------------------------------- Cartesian Forces: Max 0.000660132 RMS 0.000332993 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000594346 RMS 0.000185595 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 254 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01113 0.05273 0.05292 0.05310 0.15962 Eigenvalues --- 0.16000 0.16000 0.16000 0.16073 0.16589 Eigenvalues --- 0.28286 0.34629 0.34636 0.34636 0.34636 Eigenvalues --- 0.34643 0.355291000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.76062588D-06 EMin= 1.11268714D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00386584 RMS(Int)= 0.00001200 Iteration 2 RMS(Cart)= 0.00001123 RMS(Int)= 0.00000240 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000240 Iteration 1 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000072 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06266 0.00001 0.00000 0.00000 0.00000 2.06266 R2 2.91463 -0.00001 0.00000 -0.00013 -0.00013 2.91450 R3 2.06229 0.00006 0.00000 -0.00002 -0.00002 2.06227 R4 2.06319 -0.00007 0.00000 0.00005 0.00005 2.06324 R5 2.06266 0.00001 0.00000 0.00000 0.00000 2.06266 R6 2.06229 0.00006 0.00000 -0.00002 -0.00002 2.06227 R7 2.06319 -0.00007 0.00000 0.00005 0.00005 2.06324 A1 1.95065 0.00000 0.00000 -0.00003 -0.00003 1.95061 A2 1.87276 -0.00017 0.00000 0.00344 0.00343 1.87620 A3 1.86549 0.00017 0.00000 -0.00338 -0.00338 1.86211 A4 1.95210 -0.00007 0.00000 0.00177 0.00177 1.95387 A5 1.94910 0.00006 0.00000 -0.00184 -0.00185 1.94726 A6 1.86875 0.00001 0.00000 0.00002 0.00002 1.86877 A7 1.95065 0.00000 0.00000 -0.00003 -0.00003 1.95061 A8 1.95210 -0.00007 0.00000 0.00177 0.00177 1.95387 A9 1.94910 0.00006 0.00000 -0.00184 -0.00185 1.94726 A10 1.87276 -0.00017 0.00000 0.00344 0.00343 1.87620 A11 1.86550 0.00017 0.00000 -0.00338 -0.00338 1.86211 A12 1.86875 0.00001 0.00000 0.00002 0.00002 1.86877 D1 2.20784 0.00059 0.00000 0.00000 0.00000 2.20784 D2 -1.97509 0.00033 0.00000 0.00563 0.00563 -1.96946 D3 0.11895 0.00034 0.00000 0.00560 0.00560 0.12455 D4 -1.97509 0.00033 0.00000 0.00563 0.00563 -1.96946 D5 0.12517 0.00006 0.00000 0.01125 0.01125 0.13642 D6 2.21921 0.00007 0.00000 0.01122 0.01122 2.23044 D7 0.11895 0.00034 0.00000 0.00560 0.00560 0.12455 D8 2.21921 0.00007 0.00000 0.01123 0.01122 2.23044 D9 -1.96993 0.00008 0.00000 0.01120 0.01119 -1.95873 Item Value Threshold Converged? Maximum Force 0.000133 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.008847 0.001800 NO RMS Displacement 0.003867 0.001200 NO Predicted change in Energy=-3.885083D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.206830 -0.906040 0.520852 2 6 0 -0.000997 -0.000530 1.094510 3 6 0 1.431112 0.000529 1.666973 4 1 0 1.975661 0.906041 1.393268 5 1 0 -0.754640 0.068183 1.880799 6 1 0 -0.164119 0.842089 0.419640 7 1 0 1.435083 -0.068180 2.756106 8 1 0 2.014490 -0.842090 1.290504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091513 0.000000 3 C 2.195066 1.542287 0.000000 4 H 2.967830 2.195064 1.091513 0.000000 5 H 1.760302 1.091306 2.197228 2.897281 0.000000 6 H 1.751577 1.091817 2.192902 2.351744 1.755742 7 H 2.897283 2.197226 1.091306 1.760301 2.362127 8 H 2.351747 2.192903 1.091818 1.751579 2.974075 6 7 8 6 H 0.000000 7 H 2.974073 0.000000 8 H 2.888113 1.755745 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.3221384 19.6452468 19.6240452 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0484337717 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.68D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000610 -0.000580 0.001525 Rot= 1.000000 0.000048 0.000000 -0.000121 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8542584765 A.U. after 6 cycles NFock= 6 Conv=0.48D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000403739 -0.000547156 0.001007680 2 6 0.000406110 0.000830285 -0.001007571 3 6 0.000400293 -0.000830275 -0.001009787 4 1 -0.000402121 0.000547142 0.001008465 5 1 -0.000000617 0.000000448 -0.000000102 6 1 0.000000021 0.000000445 0.000000403 7 1 0.000000342 -0.000000429 0.000000447 8 1 -0.000000288 -0.000000459 0.000000465 ------------------------------------------------------------------- Cartesian Forces: Max 0.001009787 RMS 0.000528151 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000961378 RMS 0.000282737 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 254 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.88D-06 DEPred=-3.89D-06 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 2.63D-02 DXNew= 5.0454D-01 7.8780D-02 Trust test= 9.99D-01 RLast= 2.63D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01113 0.05254 0.05293 0.05330 0.15959 Eigenvalues --- 0.16000 0.16000 0.16000 0.16073 0.16587 Eigenvalues --- 0.28286 0.34629 0.34636 0.34636 0.34636 Eigenvalues --- 0.34643 0.355281000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.11336855D-02 Quartic linear search produced a step of 0.00099. Iteration 1 RMS(Cart)= 0.00000717 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06266 0.00000 0.00000 0.00000 0.00000 2.06266 R2 2.91450 -0.00000 -0.00000 -0.00001 -0.00001 2.91449 R3 2.06227 0.00000 -0.00000 0.00000 0.00000 2.06227 R4 2.06324 0.00000 0.00000 0.00000 0.00000 2.06324 R5 2.06266 0.00000 0.00000 0.00000 0.00000 2.06266 R6 2.06227 0.00000 -0.00000 0.00000 0.00000 2.06227 R7 2.06324 0.00000 0.00000 0.00000 0.00000 2.06324 A1 1.95061 0.00000 -0.00000 0.00002 0.00002 1.95063 A2 1.87620 -0.00032 0.00000 -0.00000 0.00000 1.87620 A3 1.86211 0.00032 -0.00000 0.00000 -0.00000 1.86211 A4 1.95387 -0.00017 0.00000 -0.00000 0.00000 1.95387 A5 1.94726 0.00017 -0.00000 -0.00001 -0.00001 1.94725 A6 1.86877 0.00000 0.00000 -0.00001 -0.00001 1.86876 A7 1.95061 0.00000 -0.00000 0.00002 0.00002 1.95063 A8 1.95387 -0.00017 0.00000 -0.00000 0.00000 1.95387 A9 1.94726 0.00017 -0.00000 -0.00001 -0.00001 1.94725 A10 1.87620 -0.00032 0.00000 -0.00000 0.00000 1.87620 A11 1.86211 0.00032 -0.00000 0.00000 -0.00000 1.86211 A12 1.86877 0.00000 0.00000 -0.00001 -0.00001 1.86877 D1 2.20784 0.00096 0.00000 0.00000 0.00000 2.20784 D2 -1.96946 0.00043 0.00001 0.00001 0.00002 -1.96945 D3 0.12455 0.00043 0.00001 -0.00001 -0.00000 0.12455 D4 -1.96946 0.00043 0.00001 0.00001 0.00002 -1.96944 D5 0.13642 -0.00009 0.00001 0.00002 0.00003 0.13645 D6 2.23044 -0.00009 0.00001 -0.00000 0.00001 2.23045 D7 0.12455 0.00043 0.00001 -0.00001 -0.00000 0.12455 D8 2.23044 -0.00009 0.00001 -0.00000 0.00001 2.23045 D9 -1.95873 -0.00009 0.00001 -0.00002 -0.00001 -1.95874 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000016 0.001800 YES RMS Displacement 0.000007 0.001200 YES Predicted change in Energy=-2.881096D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0915 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5423 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0913 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0918 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0915 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0913 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0918 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.762 -DE/DX = 0.0 ! ! A2 A(1,2,5) 107.4982 -DE/DX = -0.0003 ! ! A3 A(1,2,6) 106.6911 -DE/DX = 0.0003 ! ! A4 A(3,2,5) 111.9487 -DE/DX = -0.0002 ! ! A5 A(3,2,6) 111.5696 -DE/DX = 0.0002 ! ! A6 A(5,2,6) 107.0727 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.7618 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.9486 -DE/DX = -0.0002 ! ! A9 A(2,3,8) 111.5696 -DE/DX = 0.0002 ! ! A10 A(4,3,7) 107.4981 -DE/DX = -0.0003 ! ! A11 A(4,3,8) 106.6912 -DE/DX = 0.0003 ! ! A12 A(7,3,8) 107.0729 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 126.4998 -DE/DX = 0.001 ! ! D2 D(1,2,3,7) -112.8419 -DE/DX = 0.0004 ! ! D3 D(1,2,3,8) 7.1363 -DE/DX = 0.0004 ! ! D4 D(5,2,3,4) -112.8417 -DE/DX = 0.0004 ! ! D5 D(5,2,3,7) 7.8165 -DE/DX = -0.0001 ! ! D6 D(5,2,3,8) 127.7948 -DE/DX = -0.0001 ! ! D7 D(6,2,3,4) 7.1364 -DE/DX = 0.0004 ! ! D8 D(6,2,3,7) 127.7946 -DE/DX = -0.0001 ! ! D9 D(6,2,3,8) -112.2272 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00082495 RMS(Int)= 0.00126404 Iteration 2 RMS(Cart)= 0.00000113 RMS(Int)= 0.00126404 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126404 Iteration 1 RMS(Cart)= 0.00048431 RMS(Int)= 0.00074191 Iteration 2 RMS(Cart)= 0.00028437 RMS(Int)= 0.00082697 Iteration 3 RMS(Cart)= 0.00016696 RMS(Int)= 0.00094156 Iteration 4 RMS(Cart)= 0.00009802 RMS(Int)= 0.00102390 Iteration 5 RMS(Cart)= 0.00005755 RMS(Int)= 0.00107617 Iteration 6 RMS(Cart)= 0.00003379 RMS(Int)= 0.00110801 Iteration 7 RMS(Cart)= 0.00001984 RMS(Int)= 0.00112706 Iteration 8 RMS(Cart)= 0.00001165 RMS(Int)= 0.00113836 Iteration 9 RMS(Cart)= 0.00000684 RMS(Int)= 0.00114503 Iteration 10 RMS(Cart)= 0.00000401 RMS(Int)= 0.00114896 Iteration 11 RMS(Cart)= 0.00000236 RMS(Int)= 0.00115128 Iteration 12 RMS(Cart)= 0.00000138 RMS(Int)= 0.00115264 Iteration 13 RMS(Cart)= 0.00000081 RMS(Int)= 0.00115343 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.208388 -0.907212 0.523056 2 6 0 -0.000502 -0.000000 1.093277 3 6 0 1.431604 -0.000001 1.665738 4 1 0 1.975271 0.907213 1.395939 5 1 0 -0.752880 0.068619 1.880785 6 1 0 -0.164812 0.842611 0.418685 7 1 0 1.433818 -0.068616 2.754883 8 1 0 2.015651 -0.842612 1.290290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091514 0.000000 3 C 2.195069 1.542284 0.000000 4 H 2.970258 2.195067 1.091514 0.000000 5 H 1.758450 1.091307 2.196116 2.895018 0.000000 6 H 1.753475 1.091818 2.194010 2.353541 1.755741 7 H 2.895020 2.196114 1.091307 1.758449 2.358926 8 H 2.353544 2.194010 1.091818 1.753477 2.973851 6 7 8 6 H 0.000000 7 H 2.973848 0.000000 8 H 2.890344 1.755743 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.3215343 19.6406058 19.6287816 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0484136267 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.68D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000518 0.000491 -0.001296 Rot= 1.000000 -0.000041 0.000000 0.000103 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8542756628 A.U. after 6 cycles NFock= 6 Conv=0.31D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000297500 -0.000399619 0.000731914 2 6 0.000271324 0.000533314 -0.000659596 3 6 0.000258099 -0.000533330 -0.000664782 4 1 -0.000289014 0.000399620 0.000735482 5 1 -0.000046888 0.000168366 0.000029427 6 1 0.000085255 -0.000152193 -0.000097179 7 1 0.000013509 -0.000168344 0.000053734 8 1 0.000005216 0.000152185 -0.000129000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000735482 RMS 0.000370623 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000665071 RMS 0.000205278 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 255 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01113 0.05271 0.05292 0.05313 0.15962 Eigenvalues --- 0.16000 0.16000 0.16000 0.16073 0.16587 Eigenvalues --- 0.28286 0.34629 0.34636 0.34636 0.34636 Eigenvalues --- 0.34643 0.355281000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.74072136D-06 EMin= 1.11349718D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00386089 RMS(Int)= 0.00001197 Iteration 2 RMS(Cart)= 0.00001120 RMS(Int)= 0.00000240 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000240 Iteration 1 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000072 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06266 0.00001 0.00000 0.00001 0.00001 2.06267 R2 2.91449 -0.00001 0.00000 -0.00014 -0.00014 2.91435 R3 2.06227 0.00006 0.00000 -0.00002 -0.00002 2.06225 R4 2.06324 -0.00007 0.00000 0.00005 0.00005 2.06329 R5 2.06266 0.00001 0.00000 0.00001 0.00001 2.06267 R6 2.06227 0.00006 0.00000 -0.00002 -0.00002 2.06225 R7 2.06324 -0.00007 0.00000 0.00005 0.00005 2.06329 A1 1.95062 0.00000 0.00000 -0.00003 -0.00004 1.95059 A2 1.87333 -0.00020 0.00000 0.00343 0.00343 1.87676 A3 1.86502 0.00019 0.00000 -0.00337 -0.00338 1.86165 A4 1.95231 -0.00008 0.00000 0.00177 0.00176 1.95408 A5 1.94881 0.00007 0.00000 -0.00185 -0.00185 1.94697 A6 1.86877 0.00001 0.00000 0.00002 0.00003 1.86879 A7 1.95062 0.00000 0.00000 -0.00003 -0.00004 1.95058 A8 1.95231 -0.00008 0.00000 0.00177 0.00176 1.95408 A9 1.94881 0.00007 0.00000 -0.00185 -0.00185 1.94697 A10 1.87333 -0.00020 0.00000 0.00343 0.00343 1.87675 A11 1.86503 0.00019 0.00000 -0.00337 -0.00338 1.86165 A12 1.86877 0.00001 0.00000 0.00002 0.00003 1.86880 D1 2.21656 0.00067 0.00000 0.00000 0.00000 2.21657 D2 -1.96551 0.00036 0.00000 0.00562 0.00562 -1.95989 D3 0.12850 0.00037 0.00000 0.00559 0.00559 0.13409 D4 -1.96551 0.00036 0.00000 0.00562 0.00562 -1.95989 D5 0.13560 0.00005 0.00000 0.01123 0.01124 0.14684 D6 2.22961 0.00006 0.00000 0.01121 0.01121 2.24082 D7 0.12850 0.00037 0.00000 0.00559 0.00559 0.13409 D8 2.22961 0.00006 0.00000 0.01121 0.01121 2.24081 D9 -1.95957 0.00007 0.00000 0.01118 0.01118 -1.94839 Item Value Threshold Converged? Maximum Force 0.000133 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.008837 0.001800 NO RMS Displacement 0.003862 0.001200 NO Predicted change in Energy=-3.875472D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.208223 -0.908172 0.524801 2 6 0 -0.001048 -0.000619 1.094745 3 6 0 1.430987 0.000618 1.667178 4 1 0 1.973948 0.908173 1.397089 5 1 0 -0.754718 0.073295 1.880522 6 1 0 -0.162347 0.839132 0.415832 7 1 0 1.435331 -0.073293 2.755960 8 1 0 2.015832 -0.839133 1.286524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091517 0.000000 3 C 2.194979 1.542209 0.000000 4 H 2.970162 2.194977 1.091517 0.000000 5 H 1.760657 1.091296 2.197295 2.894192 0.000000 6 H 1.751299 1.091844 2.192644 2.351891 1.755769 7 H 2.894194 2.197294 1.091296 1.760656 2.363090 8 H 2.351894 2.192644 1.091844 1.751301 2.976795 6 7 8 6 H 0.000000 7 H 2.976792 0.000000 8 H 2.884292 1.755771 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.3187539 19.6477689 19.6251978 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0493382021 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.68D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000610 -0.000574 0.001527 Rot= 1.000000 0.000048 0.000000 -0.000120 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8542795357 A.U. after 6 cycles NFock= 6 Conv=0.48D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000433915 -0.000581759 0.001083227 2 6 0.000436284 0.000882960 -0.001083132 3 6 0.000430516 -0.000882948 -0.001085325 4 1 -0.000432335 0.000581743 0.001083996 5 1 -0.000000641 0.000000451 -0.000000141 6 1 -0.000000024 0.000000452 0.000000423 7 1 0.000000383 -0.000000429 0.000000437 8 1 -0.000000269 -0.000000469 0.000000515 ------------------------------------------------------------------- Cartesian Forces: Max 0.001085325 RMS 0.000565925 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001031169 RMS 0.000303264 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 255 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.87D-06 DEPred=-3.88D-06 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 2.62D-02 DXNew= 5.0454D-01 7.8652D-02 Trust test= 9.99D-01 RLast= 2.62D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01114 0.05252 0.05293 0.05333 0.15959 Eigenvalues --- 0.16000 0.16000 0.16000 0.16072 0.16585 Eigenvalues --- 0.28285 0.34629 0.34636 0.34636 0.34636 Eigenvalues --- 0.34642 0.355281000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.11426540D-02 Quartic linear search produced a step of 0.00095. Iteration 1 RMS(Cart)= 0.00000734 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06267 0.00000 0.00000 0.00000 0.00000 2.06267 R2 2.91435 -0.00000 -0.00000 -0.00001 -0.00001 2.91434 R3 2.06225 0.00000 -0.00000 0.00000 0.00000 2.06225 R4 2.06329 0.00000 0.00000 0.00000 0.00000 2.06329 R5 2.06267 0.00000 0.00000 0.00000 0.00000 2.06267 R6 2.06225 0.00000 -0.00000 0.00000 0.00000 2.06225 R7 2.06329 0.00000 0.00000 0.00000 0.00000 2.06329 A1 1.95059 0.00000 -0.00000 0.00002 0.00002 1.95060 A2 1.87676 -0.00034 0.00000 -0.00000 0.00000 1.87676 A3 1.86165 0.00035 -0.00000 0.00000 -0.00000 1.86165 A4 1.95408 -0.00018 0.00000 -0.00000 0.00000 1.95408 A5 1.94697 0.00018 -0.00000 -0.00001 -0.00001 1.94696 A6 1.86879 0.00000 0.00000 -0.00001 -0.00001 1.86878 A7 1.95058 0.00000 -0.00000 0.00002 0.00002 1.95060 A8 1.95408 -0.00018 0.00000 -0.00000 0.00000 1.95408 A9 1.94697 0.00018 -0.00000 -0.00001 -0.00001 1.94696 A10 1.87675 -0.00034 0.00000 -0.00000 0.00000 1.87675 A11 1.86165 0.00035 -0.00000 0.00000 -0.00000 1.86165 A12 1.86880 0.00000 0.00000 -0.00001 -0.00001 1.86879 D1 2.21657 0.00103 0.00000 0.00000 0.00000 2.21657 D2 -1.95989 0.00047 0.00001 0.00001 0.00002 -1.95988 D3 0.13409 0.00047 0.00001 -0.00001 -0.00000 0.13408 D4 -1.95989 0.00047 0.00001 0.00001 0.00002 -1.95987 D5 0.14684 -0.00010 0.00001 0.00002 0.00003 0.14687 D6 2.24082 -0.00010 0.00001 0.00000 0.00001 2.24083 D7 0.13409 0.00047 0.00001 -0.00001 -0.00000 0.13408 D8 2.24081 -0.00010 0.00001 0.00000 0.00001 2.24082 D9 -1.94839 -0.00010 0.00001 -0.00002 -0.00001 -1.94840 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000017 0.001800 YES RMS Displacement 0.000007 0.001200 YES Predicted change in Energy=-3.087163D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0915 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5422 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0913 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0918 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0915 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0913 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0918 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.7604 -DE/DX = 0.0 ! ! A2 A(1,2,5) 107.5302 -DE/DX = -0.0003 ! ! A3 A(1,2,6) 106.6645 -DE/DX = 0.0003 ! ! A4 A(3,2,5) 111.9604 -DE/DX = -0.0002 ! ! A5 A(3,2,6) 111.5529 -DE/DX = 0.0002 ! ! A6 A(5,2,6) 107.0739 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.7602 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.9603 -DE/DX = -0.0002 ! ! A9 A(2,3,8) 111.5529 -DE/DX = 0.0002 ! ! A10 A(4,3,7) 107.5301 -DE/DX = -0.0003 ! ! A11 A(4,3,8) 106.6646 -DE/DX = 0.0003 ! ! A12 A(7,3,8) 107.0741 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 126.9998 -DE/DX = 0.001 ! ! D2 D(1,2,3,7) -112.2937 -DE/DX = 0.0005 ! ! D3 D(1,2,3,8) 7.6826 -DE/DX = 0.0005 ! ! D4 D(5,2,3,4) -112.2934 -DE/DX = 0.0005 ! ! D5 D(5,2,3,7) 8.4131 -DE/DX = -0.0001 ! ! D6 D(5,2,3,8) 128.3893 -DE/DX = -0.0001 ! ! D7 D(6,2,3,4) 7.6827 -DE/DX = 0.0005 ! ! D8 D(6,2,3,7) 128.3891 -DE/DX = -0.0001 ! ! D9 D(6,2,3,8) -111.6346 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00082556 RMS(Int)= 0.00126404 Iteration 2 RMS(Cart)= 0.00000113 RMS(Int)= 0.00126404 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126404 Iteration 1 RMS(Cart)= 0.00048467 RMS(Int)= 0.00074193 Iteration 2 RMS(Cart)= 0.00028458 RMS(Int)= 0.00082698 Iteration 3 RMS(Cart)= 0.00016709 RMS(Int)= 0.00094158 Iteration 4 RMS(Cart)= 0.00009810 RMS(Int)= 0.00102392 Iteration 5 RMS(Cart)= 0.00005760 RMS(Int)= 0.00107620 Iteration 6 RMS(Cart)= 0.00003381 RMS(Int)= 0.00110803 Iteration 7 RMS(Cart)= 0.00001985 RMS(Int)= 0.00112709 Iteration 8 RMS(Cart)= 0.00001166 RMS(Int)= 0.00113839 Iteration 9 RMS(Cart)= 0.00000684 RMS(Int)= 0.00114506 Iteration 10 RMS(Cart)= 0.00000402 RMS(Int)= 0.00114900 Iteration 11 RMS(Cart)= 0.00000236 RMS(Int)= 0.00115131 Iteration 12 RMS(Cart)= 0.00000138 RMS(Int)= 0.00115267 Iteration 13 RMS(Cart)= 0.00000081 RMS(Int)= 0.00115347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.209779 -0.909334 0.527012 2 6 0 -0.000552 -0.000094 1.093509 3 6 0 1.431480 0.000093 1.665941 4 1 0 1.973551 0.909335 1.399764 5 1 0 -0.752956 0.073728 1.880508 6 1 0 -0.163047 0.839650 0.414872 7 1 0 1.434064 -0.073725 2.754735 8 1 0 2.017000 -0.839652 1.286311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091518 0.000000 3 C 2.194983 1.542205 0.000000 4 H 2.972572 2.194980 1.091518 0.000000 5 H 1.758807 1.091297 2.196184 2.891919 0.000000 6 H 1.753199 1.091844 2.193752 2.353704 1.755767 7 H 2.891922 2.196182 1.091296 1.758806 2.359888 8 H 2.353707 2.193752 1.091844 1.753201 2.976573 6 7 8 6 H 0.000000 7 H 2.976571 0.000000 8 H 2.886532 1.755770 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.3181040 19.6431545 19.6299021 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0493130540 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.68D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000519 0.000487 -0.001299 Rot= 1.000000 -0.000041 0.000000 0.000102 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8542981976 A.U. after 6 cycles NFock= 6 Conv=0.31D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000327017 -0.000435254 0.000807021 2 6 0.000301686 0.000589442 -0.000734380 3 6 0.000287651 -0.000589458 -0.000739887 4 1 -0.000319400 0.000435255 0.000810237 5 1 -0.000046331 0.000168428 0.000028782 6 1 0.000084729 -0.000152790 -0.000096509 7 1 0.000013548 -0.000168404 0.000052885 8 1 0.000005133 0.000152781 -0.000128149 ------------------------------------------------------------------- Cartesian Forces: Max 0.000810237 RMS 0.000407908 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000734940 RMS 0.000224921 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 256 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01114 0.05268 0.05293 0.05316 0.15961 Eigenvalues --- 0.16000 0.16000 0.16000 0.16072 0.16585 Eigenvalues --- 0.28285 0.34629 0.34636 0.34636 0.34636 Eigenvalues --- 0.34642 0.355281000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.71960930D-06 EMin= 1.11439839D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00385549 RMS(Int)= 0.00001193 Iteration 2 RMS(Cart)= 0.00001116 RMS(Int)= 0.00000239 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000239 Iteration 1 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000072 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06267 0.00001 0.00000 0.00001 0.00001 2.06268 R2 2.91434 -0.00001 0.00000 -0.00015 -0.00015 2.91419 R3 2.06225 0.00006 0.00000 -0.00002 -0.00002 2.06223 R4 2.06329 -0.00007 0.00000 0.00005 0.00005 2.06334 R5 2.06267 0.00001 0.00000 0.00001 0.00001 2.06268 R6 2.06225 0.00006 0.00000 -0.00002 -0.00002 2.06223 R7 2.06329 -0.00007 0.00000 0.00005 0.00005 2.06334 A1 1.95059 0.00000 0.00000 -0.00003 -0.00004 1.95056 A2 1.87389 -0.00022 0.00000 0.00343 0.00342 1.87731 A3 1.86456 0.00022 0.00000 -0.00337 -0.00337 1.86119 A4 1.95252 -0.00009 0.00000 0.00176 0.00176 1.95428 A5 1.94852 0.00008 0.00000 -0.00185 -0.00185 1.94667 A6 1.86879 0.00001 0.00000 0.00003 0.00003 1.86882 A7 1.95059 0.00000 0.00000 -0.00003 -0.00004 1.95055 A8 1.95252 -0.00009 0.00000 0.00176 0.00176 1.95428 A9 1.94852 0.00008 0.00000 -0.00185 -0.00185 1.94667 A10 1.87389 -0.00022 0.00000 0.00343 0.00342 1.87731 A11 1.86456 0.00022 0.00000 -0.00337 -0.00337 1.86119 A12 1.86879 0.00001 0.00000 0.00003 0.00003 1.86882 D1 2.22529 0.00073 0.00000 0.00000 0.00000 2.22529 D2 -1.95595 0.00039 0.00000 0.00561 0.00561 -1.95034 D3 0.13803 0.00040 0.00000 0.00558 0.00558 0.14361 D4 -1.95594 0.00039 0.00000 0.00561 0.00561 -1.95033 D5 0.14601 0.00005 0.00000 0.01122 0.01122 0.15723 D6 2.23999 0.00006 0.00000 0.01119 0.01119 2.25117 D7 0.13803 0.00040 0.00000 0.00558 0.00558 0.14361 D8 2.23998 0.00006 0.00000 0.01119 0.01119 2.25117 D9 -1.94922 0.00006 0.00000 0.01116 0.01115 -1.93807 Item Value Threshold Converged? Maximum Force 0.000133 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.008827 0.001800 NO RMS Displacement 0.003857 0.001200 NO Predicted change in Energy=-3.865252D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.209616 -0.910284 0.528758 2 6 0 -0.001097 -0.000706 1.094980 3 6 0 1.430861 0.000705 1.667381 4 1 0 1.972229 0.910285 1.400916 5 1 0 -0.754781 0.078399 1.880224 6 1 0 -0.160578 0.836161 0.412045 7 1 0 1.435582 -0.078396 2.755787 8 1 0 2.017160 -0.836162 1.282561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091522 0.000000 3 C 2.194887 1.542124 0.000000 4 H 2.972471 2.194884 1.091521 0.000000 5 H 1.761010 1.091286 2.197355 2.891082 0.000000 6 H 1.751027 1.091870 2.192380 2.352068 1.755799 7 H 2.891085 2.197354 1.091286 1.761010 2.364083 8 H 2.352072 2.192380 1.091870 1.751030 2.979476 6 7 8 6 H 0.000000 7 H 2.979474 0.000000 8 H 2.880452 1.755801 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.3151387 19.6503943 19.6264977 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0503042581 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.68D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000611 -0.000567 0.001528 Rot= 1.000000 0.000047 0.000000 -0.000118 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8543020600 A.U. after 6 cycles NFock= 6 Conv=0.49D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000463820 -0.000615150 0.001158112 2 6 0.000466181 0.000933790 -0.001158034 3 6 0.000460486 -0.000933777 -0.001160194 4 1 -0.000462290 0.000615132 0.001158861 5 1 -0.000000663 0.000000453 -0.000000180 6 1 -0.000000068 0.000000460 0.000000444 7 1 0.000000423 -0.000000429 0.000000426 8 1 -0.000000250 -0.000000478 0.000000564 ------------------------------------------------------------------- Cartesian Forces: Max 0.001160194 RMS 0.000603124 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001100045 RMS 0.000323524 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 256 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.86D-06 DEPred=-3.87D-06 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 2.62D-02 DXNew= 5.0454D-01 7.8515D-02 Trust test= 9.99D-01 RLast= 2.62D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01115 0.05249 0.05294 0.05336 0.15958 Eigenvalues --- 0.16000 0.16000 0.16000 0.16072 0.16583 Eigenvalues --- 0.28284 0.34629 0.34636 0.34636 0.34636 Eigenvalues --- 0.34642 0.355271000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.11525283D-02 Quartic linear search produced a step of 0.00092. Iteration 1 RMS(Cart)= 0.00000753 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06268 0.00000 0.00000 0.00000 0.00000 2.06268 R2 2.91419 -0.00000 -0.00000 -0.00001 -0.00001 2.91419 R3 2.06223 0.00000 -0.00000 0.00000 0.00000 2.06223 R4 2.06334 0.00000 0.00000 0.00000 0.00000 2.06334 R5 2.06268 0.00000 0.00000 0.00000 0.00000 2.06268 R6 2.06223 0.00000 -0.00000 0.00000 0.00000 2.06223 R7 2.06334 0.00000 0.00000 0.00000 0.00000 2.06334 A1 1.95056 0.00000 -0.00000 0.00002 0.00002 1.95058 A2 1.87731 -0.00036 0.00000 -0.00000 0.00000 1.87731 A3 1.86119 0.00037 -0.00000 0.00000 -0.00000 1.86119 A4 1.95428 -0.00020 0.00000 -0.00000 0.00000 1.95428 A5 1.94667 0.00020 -0.00000 -0.00001 -0.00001 1.94666 A6 1.86882 0.00000 0.00000 -0.00001 -0.00001 1.86881 A7 1.95055 0.00000 -0.00000 0.00002 0.00002 1.95057 A8 1.95428 -0.00020 0.00000 -0.00000 0.00000 1.95428 A9 1.94667 0.00020 -0.00000 -0.00001 -0.00001 1.94666 A10 1.87731 -0.00036 0.00000 -0.00000 0.00000 1.87731 A11 1.86119 0.00037 -0.00000 0.00000 -0.00000 1.86119 A12 1.86882 0.00000 0.00000 -0.00001 -0.00001 1.86881 D1 2.22529 0.00110 0.00000 0.00000 0.00000 2.22529 D2 -1.95034 0.00050 0.00001 0.00001 0.00002 -1.95032 D3 0.14361 0.00050 0.00001 -0.00001 -0.00000 0.14361 D4 -1.95033 0.00050 0.00001 0.00001 0.00002 -1.95032 D5 0.15723 -0.00011 0.00001 0.00002 0.00003 0.15726 D6 2.25117 -0.00011 0.00001 0.00000 0.00001 2.25118 D7 0.14361 0.00050 0.00001 -0.00001 -0.00000 0.14361 D8 2.25117 -0.00011 0.00001 0.00000 0.00001 2.25118 D9 -1.93807 -0.00010 0.00001 -0.00002 -0.00001 -1.93808 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000018 0.001800 YES RMS Displacement 0.000008 0.001200 YES Predicted change in Energy=-3.290496D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0915 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5421 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0913 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0919 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0915 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0913 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0919 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.7586 -DE/DX = 0.0 ! ! A2 A(1,2,5) 107.5619 -DE/DX = -0.0004 ! ! A3 A(1,2,6) 106.6384 -DE/DX = 0.0004 ! ! A4 A(3,2,5) 111.9718 -DE/DX = -0.0002 ! ! A5 A(3,2,6) 111.5361 -DE/DX = 0.0002 ! ! A6 A(5,2,6) 107.0754 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.7584 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.9717 -DE/DX = -0.0002 ! ! A9 A(2,3,8) 111.5361 -DE/DX = 0.0002 ! ! A10 A(4,3,7) 107.5618 -DE/DX = -0.0004 ! ! A11 A(4,3,8) 106.6386 -DE/DX = 0.0004 ! ! A12 A(7,3,8) 107.0755 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 127.4998 -DE/DX = 0.0011 ! ! D2 D(1,2,3,7) -111.746 -DE/DX = 0.0005 ! ! D3 D(1,2,3,8) 8.2283 -DE/DX = 0.0005 ! ! D4 D(5,2,3,4) -111.7457 -DE/DX = 0.0005 ! ! D5 D(5,2,3,7) 9.0084 -DE/DX = -0.0001 ! ! D6 D(5,2,3,8) 128.9827 -DE/DX = -0.0001 ! ! D7 D(6,2,3,4) 8.2284 -DE/DX = 0.0005 ! ! D8 D(6,2,3,7) 128.9826 -DE/DX = -0.0001 ! ! D9 D(6,2,3,8) -111.0432 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00082616 RMS(Int)= 0.00126405 Iteration 2 RMS(Cart)= 0.00000112 RMS(Int)= 0.00126405 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126405 Iteration 1 RMS(Cart)= 0.00048503 RMS(Int)= 0.00074194 Iteration 2 RMS(Cart)= 0.00028480 RMS(Int)= 0.00082700 Iteration 3 RMS(Cart)= 0.00016722 RMS(Int)= 0.00094160 Iteration 4 RMS(Cart)= 0.00009818 RMS(Int)= 0.00102394 Iteration 5 RMS(Cart)= 0.00005764 RMS(Int)= 0.00107622 Iteration 6 RMS(Cart)= 0.00003384 RMS(Int)= 0.00110806 Iteration 7 RMS(Cart)= 0.00001987 RMS(Int)= 0.00112712 Iteration 8 RMS(Cart)= 0.00001166 RMS(Int)= 0.00113842 Iteration 9 RMS(Cart)= 0.00000685 RMS(Int)= 0.00114510 Iteration 10 RMS(Cart)= 0.00000402 RMS(Int)= 0.00114903 Iteration 11 RMS(Cart)= 0.00000236 RMS(Int)= 0.00115134 Iteration 12 RMS(Cart)= 0.00000139 RMS(Int)= 0.00115270 Iteration 13 RMS(Cart)= 0.00000081 RMS(Int)= 0.00115350 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.211170 -0.911436 0.530976 2 6 0 -0.000600 -0.000186 1.093741 3 6 0 1.431355 0.000185 1.666141 4 1 0 1.971827 0.911438 1.403594 5 1 0 -0.753016 0.078827 1.880210 6 1 0 -0.161284 0.836676 0.411081 7 1 0 1.434313 -0.078824 2.754560 8 1 0 2.018336 -0.836677 1.282349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091523 0.000000 3 C 2.194890 1.542121 0.000000 4 H 2.974863 2.194888 1.091523 0.000000 5 H 1.759162 1.091287 2.196244 2.888801 0.000000 6 H 1.752929 1.091870 2.193488 2.353897 1.755797 7 H 2.888804 2.196242 1.091287 1.759161 2.360879 8 H 2.353901 2.193489 1.091871 1.752931 2.979258 6 7 8 6 H 0.000000 7 H 2.979256 0.000000 8 H 2.882700 1.755799 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.3144434 19.6458067 19.6311696 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0502741003 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.68D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000520 0.000482 -0.001301 Rot= 1.000000 -0.000040 0.000000 0.000101 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8543221782 A.U. after 6 cycles NFock= 6 Conv=0.31D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000356266 -0.000469679 0.000881463 2 6 0.000331771 0.000643718 -0.000808521 3 6 0.000316961 -0.000643735 -0.000814335 4 1 -0.000349522 0.000469680 0.000884327 5 1 -0.000045775 0.000168483 0.000028141 6 1 0.000084199 -0.000153376 -0.000095828 7 1 0.000013584 -0.000168458 0.000052040 8 1 0.000005048 0.000153368 -0.000127286 ------------------------------------------------------------------- Cartesian Forces: Max 0.000884327 RMS 0.000444763 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000803894 RMS 0.000244454 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 257 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01115 0.05266 0.05294 0.05319 0.15961 Eigenvalues --- 0.16000 0.16000 0.16000 0.16072 0.16583 Eigenvalues --- 0.28284 0.34629 0.34636 0.34636 0.34636 Eigenvalues --- 0.34642 0.355271000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.69731782D-06 EMin= 1.11539008D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00384964 RMS(Int)= 0.00001190 Iteration 2 RMS(Cart)= 0.00001112 RMS(Int)= 0.00000238 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000238 Iteration 1 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000072 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06268 0.00001 0.00000 0.00001 0.00001 2.06269 R2 2.91419 -0.00001 0.00000 -0.00016 -0.00016 2.91402 R3 2.06223 0.00006 0.00000 -0.00002 -0.00002 2.06222 R4 2.06334 -0.00007 0.00000 0.00005 0.00005 2.06339 R5 2.06268 0.00001 0.00000 0.00001 0.00001 2.06269 R6 2.06223 0.00006 0.00000 -0.00002 -0.00002 2.06222 R7 2.06334 -0.00007 0.00000 0.00005 0.00005 2.06339 A1 1.95056 0.00000 0.00000 -0.00003 -0.00004 1.95052 A2 1.87444 -0.00024 0.00000 0.00342 0.00341 1.87786 A3 1.86411 0.00024 0.00000 -0.00336 -0.00336 1.86074 A4 1.95272 -0.00011 0.00000 0.00176 0.00175 1.95447 A5 1.94823 0.00010 0.00000 -0.00185 -0.00185 1.94638 A6 1.86881 0.00001 0.00000 0.00003 0.00003 1.86885 A7 1.95056 0.00000 0.00000 -0.00004 -0.00004 1.95052 A8 1.95272 -0.00011 0.00000 0.00176 0.00175 1.95447 A9 1.94823 0.00010 0.00000 -0.00185 -0.00185 1.94638 A10 1.87444 -0.00024 0.00000 0.00342 0.00341 1.87786 A11 1.86411 0.00024 0.00000 -0.00336 -0.00336 1.86075 A12 1.86882 0.00001 0.00000 0.00003 0.00003 1.86885 D1 2.23402 0.00080 0.00000 0.00000 0.00000 2.23402 D2 -1.94639 0.00042 0.00000 0.00560 0.00560 -1.94079 D3 0.14756 0.00043 0.00000 0.00557 0.00557 0.15312 D4 -1.94638 0.00042 0.00000 0.00560 0.00560 -1.94078 D5 0.15640 0.00004 0.00000 0.01120 0.01120 0.16760 D6 2.25034 0.00005 0.00000 0.01117 0.01117 2.26151 D7 0.14756 0.00043 0.00000 0.00557 0.00557 0.15313 D8 2.25034 0.00005 0.00000 0.01117 0.01117 2.26151 D9 -1.93890 0.00006 0.00000 0.01114 0.01113 -1.92777 Item Value Threshold Converged? Maximum Force 0.000133 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.008815 0.001800 NO RMS Displacement 0.003851 0.001200 NO Predicted change in Energy=-3.854438D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.211009 -0.912377 0.532721 2 6 0 -0.001142 -0.000791 1.095213 3 6 0 1.430732 0.000790 1.667582 4 1 0 1.970507 0.912378 1.404748 5 1 0 -0.754828 0.083491 1.879904 6 1 0 -0.158810 0.833177 0.408280 7 1 0 1.435837 -0.083489 2.755588 8 1 0 2.018474 -0.833178 1.278615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091527 0.000000 3 C 2.194789 1.542035 0.000000 4 H 2.974756 2.194786 1.091527 0.000000 5 H 1.761361 1.091278 2.197407 2.887954 0.000000 6 H 1.750762 1.091897 2.192111 2.352277 1.755831 7 H 2.887957 2.197406 1.091277 1.761361 2.365105 8 H 2.352281 2.192111 1.091897 1.750765 2.982120 6 7 8 6 H 0.000000 7 H 2.982118 0.000000 8 H 2.876593 1.755833 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.3112964 19.6531202 19.6279435 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0513308118 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.68D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000611 -0.000561 0.001529 Rot= 1.000000 0.000047 0.000000 -0.000117 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8543260295 A.U. after 6 cycles NFock= 6 Conv=0.49D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000493426 -0.000647309 0.001232265 2 6 0.000495773 0.000982745 -0.001232204 3 6 0.000490174 -0.000982731 -0.001234323 4 1 -0.000491956 0.000647290 0.001232990 5 1 -0.000000685 0.000000456 -0.000000218 6 1 -0.000000111 0.000000468 0.000000465 7 1 0.000000463 -0.000000430 0.000000414 8 1 -0.000000231 -0.000000489 0.000000612 ------------------------------------------------------------------- Cartesian Forces: Max 0.001234323 RMS 0.000639717 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001167950 RMS 0.000343498 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 257 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.85D-06 DEPred=-3.85D-06 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 2.61D-02 DXNew= 5.0454D-01 7.8368D-02 Trust test= 9.99D-01 RLast= 2.61D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01116 0.05247 0.05295 0.05339 0.15958 Eigenvalues --- 0.16000 0.16000 0.16000 0.16072 0.16582 Eigenvalues --- 0.28283 0.34629 0.34636 0.34636 0.34636 Eigenvalues --- 0.34642 0.355261000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.11633012D-02 Quartic linear search produced a step of 0.00088. Iteration 1 RMS(Cart)= 0.00000772 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06269 0.00000 0.00000 0.00000 0.00000 2.06269 R2 2.91402 -0.00000 -0.00000 -0.00001 -0.00001 2.91402 R3 2.06222 0.00000 -0.00000 0.00000 0.00000 2.06222 R4 2.06339 0.00000 0.00000 0.00000 0.00000 2.06339 R5 2.06269 0.00000 0.00000 0.00000 0.00000 2.06269 R6 2.06222 0.00000 -0.00000 0.00000 0.00000 2.06222 R7 2.06339 0.00000 0.00000 0.00000 0.00000 2.06339 A1 1.95052 0.00000 -0.00000 0.00002 0.00002 1.95054 A2 1.87786 -0.00038 0.00000 -0.00000 0.00000 1.87786 A3 1.86074 0.00039 -0.00000 0.00000 -0.00000 1.86074 A4 1.95447 -0.00021 0.00000 -0.00000 0.00000 1.95447 A5 1.94638 0.00021 -0.00000 -0.00001 -0.00001 1.94637 A6 1.86885 0.00000 0.00000 -0.00001 -0.00001 1.86883 A7 1.95052 0.00000 -0.00000 0.00002 0.00002 1.95054 A8 1.95447 -0.00021 0.00000 -0.00000 0.00000 1.95447 A9 1.94638 0.00021 -0.00000 -0.00001 -0.00001 1.94637 A10 1.87786 -0.00038 0.00000 -0.00000 0.00000 1.87786 A11 1.86075 0.00039 -0.00000 0.00000 -0.00000 1.86075 A12 1.86885 0.00000 0.00000 -0.00001 -0.00001 1.86884 D1 2.23402 0.00117 0.00000 0.00000 0.00000 2.23402 D2 -1.94079 0.00053 0.00000 0.00001 0.00002 -1.94077 D3 0.15312 0.00053 0.00000 -0.00001 -0.00000 0.15312 D4 -1.94078 0.00053 0.00000 0.00001 0.00002 -1.94077 D5 0.16760 -0.00011 0.00001 0.00002 0.00003 0.16763 D6 2.26151 -0.00011 0.00001 0.00000 0.00001 2.26152 D7 0.15313 0.00053 0.00000 -0.00001 -0.00000 0.15312 D8 2.26151 -0.00011 0.00001 0.00000 0.00001 2.26152 D9 -1.92777 -0.00011 0.00001 -0.00002 -0.00001 -1.92778 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000019 0.001800 YES RMS Displacement 0.000008 0.001200 YES Predicted change in Energy=-3.490927D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0915 -DE/DX = 0.0 ! ! R2 R(2,3) 1.542 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0913 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0919 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0915 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0913 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0919 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.7568 -DE/DX = 0.0 ! ! A2 A(1,2,5) 107.5933 -DE/DX = -0.0004 ! ! A3 A(1,2,6) 106.6128 -DE/DX = 0.0004 ! ! A4 A(3,2,5) 111.983 -DE/DX = -0.0002 ! ! A5 A(3,2,6) 111.5193 -DE/DX = 0.0002 ! ! A6 A(5,2,6) 107.0769 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.7566 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.9829 -DE/DX = -0.0002 ! ! A9 A(2,3,8) 111.5193 -DE/DX = 0.0002 ! ! A10 A(4,3,7) 107.5933 -DE/DX = -0.0004 ! ! A11 A(4,3,8) 106.6131 -DE/DX = 0.0004 ! ! A12 A(7,3,8) 107.0771 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 127.9998 -DE/DX = 0.0012 ! ! D2 D(1,2,3,7) -111.1989 -DE/DX = 0.0005 ! ! D3 D(1,2,3,8) 8.7734 -DE/DX = 0.0005 ! ! D4 D(5,2,3,4) -111.1986 -DE/DX = 0.0005 ! ! D5 D(5,2,3,7) 9.6026 -DE/DX = -0.0001 ! ! D6 D(5,2,3,8) 129.5749 -DE/DX = -0.0001 ! ! D7 D(6,2,3,4) 8.7735 -DE/DX = 0.0005 ! ! D8 D(6,2,3,7) 129.5747 -DE/DX = -0.0001 ! ! D9 D(6,2,3,8) -110.453 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00082676 RMS(Int)= 0.00126406 Iteration 2 RMS(Cart)= 0.00000112 RMS(Int)= 0.00126406 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126406 Iteration 1 RMS(Cart)= 0.00048539 RMS(Int)= 0.00074196 Iteration 2 RMS(Cart)= 0.00028501 RMS(Int)= 0.00082701 Iteration 3 RMS(Cart)= 0.00016735 RMS(Int)= 0.00094162 Iteration 4 RMS(Cart)= 0.00009825 RMS(Int)= 0.00102397 Iteration 5 RMS(Cart)= 0.00005769 RMS(Int)= 0.00107625 Iteration 6 RMS(Cart)= 0.00003387 RMS(Int)= 0.00110810 Iteration 7 RMS(Cart)= 0.00001989 RMS(Int)= 0.00112715 Iteration 8 RMS(Cart)= 0.00001167 RMS(Int)= 0.00113846 Iteration 9 RMS(Cart)= 0.00000685 RMS(Int)= 0.00114513 Iteration 10 RMS(Cart)= 0.00000402 RMS(Int)= 0.00114907 Iteration 11 RMS(Cart)= 0.00000236 RMS(Int)= 0.00115138 Iteration 12 RMS(Cart)= 0.00000139 RMS(Int)= 0.00115274 Iteration 13 RMS(Cart)= 0.00000081 RMS(Int)= 0.00115354 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.212561 -0.913520 0.534946 2 6 0 -0.000644 -0.000276 1.093972 3 6 0 1.431228 0.000275 1.666339 4 1 0 1.970097 0.913521 1.407429 5 1 0 -0.753061 0.083915 1.879891 6 1 0 -0.159523 0.833687 0.407311 7 1 0 1.434566 -0.083912 2.754360 8 1 0 2.019659 -0.833689 1.278404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091528 0.000000 3 C 2.194792 1.542031 0.000000 4 H 2.977130 2.194789 1.091528 0.000000 5 H 1.759515 1.091278 2.196296 2.885664 0.000000 6 H 1.752665 1.091897 2.193220 2.354122 1.755829 7 H 2.885667 2.196295 1.091278 1.759514 2.361900 8 H 2.354126 2.193220 1.091897 1.752668 2.981905 6 7 8 6 H 0.000000 7 H 2.981903 0.000000 8 H 2.878850 1.755831 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.3105561 19.6485598 19.6325825 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0512956576 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.68D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000521 0.000478 -0.001304 Rot= 1.000000 -0.000040 0.000000 0.000100 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8543475837 A.U. after 6 cycles NFock= 6 Conv=0.31D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000385221 -0.000502876 0.000955168 2 6 0.000361552 0.000696109 -0.000881947 3 6 0.000346000 -0.000696127 -0.000888056 4 1 -0.000379350 0.000502877 0.000957680 5 1 -0.000045221 0.000168532 0.000027506 6 1 0.000083664 -0.000153953 -0.000095137 7 1 0.000013617 -0.000168506 0.000051200 8 1 0.000004959 0.000153944 -0.000126414 ------------------------------------------------------------------- Cartesian Forces: Max 0.000957680 RMS 0.000481123 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000871874 RMS 0.000263821 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 258 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01116 0.05264 0.05294 0.05323 0.15960 Eigenvalues --- 0.16000 0.16000 0.16000 0.16072 0.16582 Eigenvalues --- 0.28283 0.34629 0.34636 0.34636 0.34636 Eigenvalues --- 0.34642 0.355261000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.67387610D-06 EMin= 1.11647154D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00384335 RMS(Int)= 0.00001186 Iteration 2 RMS(Cart)= 0.00001107 RMS(Int)= 0.00000237 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000237 Iteration 1 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06269 0.00001 0.00000 0.00001 0.00001 2.06270 R2 2.91402 -0.00002 0.00000 -0.00017 -0.00017 2.91384 R3 2.06222 0.00006 0.00000 -0.00002 -0.00002 2.06220 R4 2.06339 -0.00007 0.00000 0.00005 0.00005 2.06344 R5 2.06269 0.00001 0.00000 0.00001 0.00001 2.06270 R6 2.06222 0.00006 0.00000 -0.00002 -0.00002 2.06220 R7 2.06339 -0.00007 0.00000 0.00005 0.00005 2.06344 A1 1.95053 0.00000 0.00000 -0.00004 -0.00004 1.95049 A2 1.87499 -0.00026 0.00000 0.00341 0.00341 1.87840 A3 1.86366 0.00026 0.00000 -0.00335 -0.00336 1.86031 A4 1.95291 -0.00012 0.00000 0.00175 0.00175 1.95466 A5 1.94794 0.00011 0.00000 -0.00185 -0.00185 1.94608 A6 1.86884 0.00001 0.00000 0.00003 0.00004 1.86888 A7 1.95053 0.00000 0.00000 -0.00004 -0.00004 1.95049 A8 1.95291 -0.00012 0.00000 0.00175 0.00175 1.95466 A9 1.94794 0.00011 0.00000 -0.00185 -0.00185 1.94608 A10 1.87499 -0.00026 0.00000 0.00341 0.00341 1.87840 A11 1.86367 0.00026 0.00000 -0.00335 -0.00335 1.86031 A12 1.86884 0.00001 0.00000 0.00003 0.00003 1.86888 D1 2.24274 0.00087 0.00000 0.00000 0.00000 2.24275 D2 -1.93684 0.00045 0.00000 0.00559 0.00559 -1.93125 D3 0.15707 0.00046 0.00000 0.00556 0.00556 0.16263 D4 -1.93684 0.00045 0.00000 0.00559 0.00559 -1.93125 D5 0.16677 0.00003 0.00000 0.01117 0.01118 0.17794 D6 2.26068 0.00004 0.00000 0.01114 0.01114 2.27182 D7 0.15707 0.00046 0.00000 0.00556 0.00556 0.16263 D8 2.26068 0.00004 0.00000 0.01114 0.01114 2.27182 D9 -1.92860 0.00005 0.00000 0.01111 0.01111 -1.91749 Item Value Threshold Converged? Maximum Force 0.000133 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.008802 0.001800 NO RMS Displacement 0.003844 0.001200 NO Predicted change in Energy=-3.843042D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.212403 -0.914450 0.536691 2 6 0 -0.001184 -0.000874 1.095446 3 6 0 1.430602 0.000873 1.667779 4 1 0 1.968780 0.914452 1.408584 5 1 0 -0.754860 0.088573 1.879563 6 1 0 -0.157044 0.830180 0.404537 7 1 0 1.436095 -0.088570 2.755363 8 1 0 2.019775 -0.830181 1.274686 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091532 0.000000 3 C 2.194685 1.541940 0.000000 4 H 2.977018 2.194682 1.091532 0.000000 5 H 1.761710 1.091269 2.197451 2.884807 0.000000 6 H 1.750503 1.091923 2.191837 2.352518 1.755866 7 H 2.884810 2.197450 1.091269 1.761709 2.366155 8 H 2.352522 2.191838 1.091924 1.750506 2.984725 6 7 8 6 H 0.000000 7 H 2.984724 0.000000 8 H 2.872716 1.755868 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.3072309 19.6559440 19.6295330 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0524166883 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.68D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000612 -0.000554 0.001530 Rot= 1.000000 0.000046 0.000000 -0.000116 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8543514233 A.U. after 6 cycles NFock= 6 Conv=0.49D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000522706 -0.000678217 0.001305614 2 6 0.000525034 0.001029796 -0.001305573 3 6 0.000519549 -0.001029782 -0.001307643 4 1 -0.000521304 0.000678197 0.001306312 5 1 -0.000000706 0.000000460 -0.000000256 6 1 -0.000000154 0.000000477 0.000000486 7 1 0.000000501 -0.000000432 0.000000402 8 1 -0.000000214 -0.000000499 0.000000659 ------------------------------------------------------------------- Cartesian Forces: Max 0.001307643 RMS 0.000675678 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001234827 RMS 0.000363170 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 258 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.84D-06 DEPred=-3.84D-06 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 2.61D-02 DXNew= 5.0454D-01 7.8212D-02 Trust test= 9.99D-01 RLast= 2.61D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01117 0.05245 0.05295 0.05342 0.15957 Eigenvalues --- 0.16000 0.16000 0.16000 0.16071 0.16580 Eigenvalues --- 0.28282 0.34629 0.34636 0.34636 0.34636 Eigenvalues --- 0.34642 0.355251000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.11749677D-02 Quartic linear search produced a step of 0.00084. Iteration 1 RMS(Cart)= 0.00000793 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06270 0.00000 0.00000 0.00000 0.00000 2.06270 R2 2.91384 -0.00000 -0.00000 -0.00001 -0.00001 2.91384 R3 2.06220 0.00000 -0.00000 0.00000 0.00000 2.06220 R4 2.06344 0.00000 0.00000 0.00000 0.00000 2.06344 R5 2.06270 0.00000 0.00000 0.00000 0.00000 2.06270 R6 2.06220 0.00000 -0.00000 0.00000 0.00000 2.06220 R7 2.06344 0.00000 0.00000 0.00000 0.00000 2.06344 A1 1.95049 0.00000 -0.00000 0.00002 0.00002 1.95051 A2 1.87840 -0.00041 0.00000 -0.00000 -0.00000 1.87840 A3 1.86031 0.00041 -0.00000 0.00000 -0.00000 1.86031 A4 1.95466 -0.00022 0.00000 -0.00000 0.00000 1.95466 A5 1.94608 0.00022 -0.00000 -0.00001 -0.00001 1.94608 A6 1.86888 0.00000 0.00000 -0.00001 -0.00001 1.86886 A7 1.95049 0.00000 -0.00000 0.00002 0.00002 1.95051 A8 1.95466 -0.00022 0.00000 -0.00000 0.00000 1.95466 A9 1.94608 0.00022 -0.00000 -0.00001 -0.00001 1.94608 A10 1.87840 -0.00041 0.00000 -0.00000 -0.00000 1.87840 A11 1.86031 0.00041 -0.00000 0.00000 -0.00000 1.86031 A12 1.86888 0.00000 0.00000 -0.00001 -0.00001 1.86887 D1 2.24275 0.00123 0.00000 0.00000 0.00000 2.24275 D2 -1.93125 0.00056 0.00000 0.00001 0.00002 -1.93123 D3 0.16263 0.00056 0.00000 -0.00001 -0.00000 0.16262 D4 -1.93125 0.00056 0.00000 0.00001 0.00002 -1.93123 D5 0.17794 -0.00012 0.00001 0.00002 0.00003 0.17797 D6 2.27182 -0.00012 0.00001 0.00000 0.00001 2.27183 D7 0.16263 0.00056 0.00000 -0.00001 -0.00000 0.16262 D8 2.27182 -0.00012 0.00001 0.00000 0.00001 2.27183 D9 -1.91749 -0.00012 0.00001 -0.00002 -0.00001 -1.91750 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000020 0.001800 YES RMS Displacement 0.000008 0.001200 YES Predicted change in Energy=-3.688292D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0915 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5419 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0913 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0919 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0915 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0913 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0919 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.7549 -DE/DX = 0.0 ! ! A2 A(1,2,5) 107.6245 -DE/DX = -0.0004 ! ! A3 A(1,2,6) 106.5878 -DE/DX = 0.0004 ! ! A4 A(3,2,5) 111.9938 -DE/DX = -0.0002 ! ! A5 A(3,2,6) 111.5024 -DE/DX = 0.0002 ! ! A6 A(5,2,6) 107.0787 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.7547 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.9937 -DE/DX = -0.0002 ! ! A9 A(2,3,8) 111.5024 -DE/DX = 0.0002 ! ! A10 A(4,3,7) 107.6244 -DE/DX = -0.0004 ! ! A11 A(4,3,8) 106.5881 -DE/DX = 0.0004 ! ! A12 A(7,3,8) 107.0789 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 128.4998 -DE/DX = 0.0012 ! ! D2 D(1,2,3,7) -110.6525 -DE/DX = 0.0006 ! ! D3 D(1,2,3,8) 9.3178 -DE/DX = 0.0006 ! ! D4 D(5,2,3,4) -110.6522 -DE/DX = 0.0006 ! ! D5 D(5,2,3,7) 10.1955 -DE/DX = -0.0001 ! ! D6 D(5,2,3,8) 130.1658 -DE/DX = -0.0001 ! ! D7 D(6,2,3,4) 9.318 -DE/DX = 0.0006 ! ! D8 D(6,2,3,7) 130.1656 -DE/DX = -0.0001 ! ! D9 D(6,2,3,8) -109.864 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00082736 RMS(Int)= 0.00126407 Iteration 2 RMS(Cart)= 0.00000112 RMS(Int)= 0.00126407 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126407 Iteration 1 RMS(Cart)= 0.00048575 RMS(Int)= 0.00074197 Iteration 2 RMS(Cart)= 0.00028523 RMS(Int)= 0.00082703 Iteration 3 RMS(Cart)= 0.00016747 RMS(Int)= 0.00094164 Iteration 4 RMS(Cart)= 0.00009833 RMS(Int)= 0.00102400 Iteration 5 RMS(Cart)= 0.00005773 RMS(Int)= 0.00107628 Iteration 6 RMS(Cart)= 0.00003390 RMS(Int)= 0.00110813 Iteration 7 RMS(Cart)= 0.00001990 RMS(Int)= 0.00112719 Iteration 8 RMS(Cart)= 0.00001168 RMS(Int)= 0.00113849 Iteration 9 RMS(Cart)= 0.00000686 RMS(Int)= 0.00114517 Iteration 10 RMS(Cart)= 0.00000403 RMS(Int)= 0.00114910 Iteration 11 RMS(Cart)= 0.00000236 RMS(Int)= 0.00115142 Iteration 12 RMS(Cart)= 0.00000139 RMS(Int)= 0.00115278 Iteration 13 RMS(Cart)= 0.00000082 RMS(Int)= 0.00115358 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.213952 -0.915583 0.538923 2 6 0 -0.000685 -0.000363 1.094202 3 6 0 1.431099 0.000362 1.666534 4 1 0 1.968364 0.915585 1.411269 5 1 0 -0.753090 0.088992 1.879550 6 1 0 -0.157764 0.830686 0.403564 7 1 0 1.434822 -0.088990 2.754133 8 1 0 2.020968 -0.830688 1.274477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091534 0.000000 3 C 2.194688 1.541937 0.000000 4 H 2.979374 2.194685 1.091534 0.000000 5 H 1.759865 1.091270 2.196340 2.882508 0.000000 6 H 1.752409 1.091924 2.192947 2.354378 1.755864 7 H 2.882511 2.196339 1.091270 1.759864 2.362949 8 H 2.354382 2.192947 1.091924 1.752412 2.984513 6 7 8 6 H 0.000000 7 H 2.984512 0.000000 8 H 2.874982 1.755866 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.3064461 19.6514110 19.6341389 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0523765571 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.68D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000523 0.000473 -0.001307 Rot= 1.000000 -0.000039 0.000000 0.000099 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8543743917 A.U. after 6 cycles NFock= 6 Conv=0.31D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000413854 -0.000534826 0.001028067 2 6 0.000391001 0.000746588 -0.000954588 3 6 0.000374737 -0.000746606 -0.000960980 4 1 -0.000408855 0.000534826 0.001030226 5 1 -0.000044668 0.000168575 0.000026877 6 1 0.000083124 -0.000154518 -0.000094436 7 1 0.000013649 -0.000168549 0.000050365 8 1 0.000004866 0.000154510 -0.000125531 ------------------------------------------------------------------- Cartesian Forces: Max 0.001030226 RMS 0.000516933 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000938826 RMS 0.000282981 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 259 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01118 0.05262 0.05295 0.05326 0.15960 Eigenvalues --- 0.16000 0.16000 0.16000 0.16071 0.16580 Eigenvalues --- 0.28282 0.34629 0.34636 0.34636 0.34636 Eigenvalues --- 0.34642 0.355251000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.64931314D-06 EMin= 1.11764225D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00383662 RMS(Int)= 0.00001182 Iteration 2 RMS(Cart)= 0.00001103 RMS(Int)= 0.00000236 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000236 Iteration 1 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06270 0.00001 0.00000 0.00001 0.00001 2.06271 R2 2.91384 -0.00002 0.00000 -0.00018 -0.00018 2.91366 R3 2.06220 0.00006 0.00000 -0.00002 -0.00002 2.06219 R4 2.06344 -0.00007 0.00000 0.00005 0.00005 2.06349 R5 2.06270 0.00001 0.00000 0.00001 0.00001 2.06271 R6 2.06220 0.00006 0.00000 -0.00002 -0.00002 2.06219 R7 2.06344 -0.00007 0.00000 0.00005 0.00005 2.06349 A1 1.95050 -0.00000 0.00000 -0.00004 -0.00004 1.95046 A2 1.87554 -0.00028 0.00000 0.00341 0.00340 1.87894 A3 1.86323 0.00029 0.00000 -0.00334 -0.00335 1.85988 A4 1.95310 -0.00013 0.00000 0.00175 0.00174 1.95484 A5 1.94764 0.00012 0.00000 -0.00185 -0.00185 1.94579 A6 1.86887 0.00001 0.00000 0.00004 0.00004 1.86891 A7 1.95049 -0.00000 0.00000 -0.00004 -0.00004 1.95045 A8 1.95310 -0.00013 0.00000 0.00175 0.00174 1.95484 A9 1.94764 0.00012 0.00000 -0.00185 -0.00185 1.94579 A10 1.87554 -0.00028 0.00000 0.00341 0.00340 1.87894 A11 1.86323 0.00029 0.00000 -0.00334 -0.00335 1.85989 A12 1.86887 0.00001 0.00000 0.00004 0.00004 1.86891 D1 2.25147 0.00094 0.00000 0.00000 0.00000 2.25147 D2 -1.92730 0.00048 0.00000 0.00558 0.00558 -1.92173 D3 0.16657 0.00049 0.00000 0.00554 0.00554 0.17212 D4 -1.92730 0.00048 0.00000 0.00558 0.00558 -1.92172 D5 0.17711 0.00003 0.00000 0.01115 0.01115 0.18827 D6 2.27099 0.00004 0.00000 0.01112 0.01112 2.28211 D7 0.16658 0.00049 0.00000 0.00554 0.00554 0.17212 D8 2.27099 0.00004 0.00000 0.01112 0.01112 2.28211 D9 -1.91832 0.00004 0.00000 0.01109 0.01109 -1.90723 Item Value Threshold Converged? Maximum Force 0.000133 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.008788 0.001800 NO RMS Displacement 0.003838 0.001200 NO Predicted change in Energy=-3.831081D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.213797 -0.916504 0.540667 2 6 0 -0.001222 -0.000954 1.095678 3 6 0 1.430471 0.000953 1.667974 4 1 0 1.967048 0.916505 1.412426 5 1 0 -0.754876 0.093643 1.879202 6 1 0 -0.155281 0.827170 0.400817 7 1 0 1.436356 -0.093640 2.755112 8 1 0 2.021063 -0.827172 1.270776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091538 0.000000 3 C 2.194576 1.541840 0.000000 4 H 2.979257 2.194573 1.091538 0.000000 5 H 1.762055 1.091262 2.197487 2.881641 0.000000 6 H 1.750252 1.091950 2.191559 2.352789 1.755904 7 H 2.881645 2.197486 1.091262 1.762055 2.367233 8 H 2.352793 2.191559 1.091950 1.750255 2.987293 6 7 8 6 H 0.000000 7 H 2.987291 0.000000 8 H 2.868824 1.755906 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.3029465 19.6588627 19.6312644 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0535606567 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.68D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000612 -0.000548 0.001531 Rot= 1.000000 0.000046 0.000000 -0.000114 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8543782191 A.U. after 6 cycles NFock= 6 Conv=0.49D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000551633 -0.000707858 0.001378090 2 6 0.000553937 0.001074919 -0.001378071 3 6 0.000548583 -0.001074905 -0.001380086 4 1 -0.000550308 0.000707838 0.001378758 5 1 -0.000000727 0.000000463 -0.000000293 6 1 -0.000000196 0.000000488 0.000000507 7 1 0.000000540 -0.000000434 0.000000390 8 1 -0.000000197 -0.000000511 0.000000705 ------------------------------------------------------------------- Cartesian Forces: Max 0.001380086 RMS 0.000710977 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001300621 RMS 0.000382525 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 259 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.83D-06 DEPred=-3.83D-06 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 2.60D-02 DXNew= 5.0454D-01 7.8047D-02 Trust test= 9.99D-01 RLast= 2.60D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01119 0.05243 0.05296 0.05345 0.15957 Eigenvalues --- 0.16000 0.16000 0.16000 0.16071 0.16578 Eigenvalues --- 0.28281 0.34628 0.34636 0.34636 0.34636 Eigenvalues --- 0.34642 0.355241000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.11875243D-02 Quartic linear search produced a step of 0.00081. Iteration 1 RMS(Cart)= 0.00000814 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06271 0.00000 0.00000 0.00000 0.00000 2.06271 R2 2.91366 -0.00000 -0.00000 -0.00001 -0.00001 2.91365 R3 2.06219 0.00000 -0.00000 0.00000 0.00000 2.06219 R4 2.06349 0.00000 0.00000 0.00000 0.00000 2.06349 R5 2.06271 0.00000 0.00000 0.00000 0.00000 2.06271 R6 2.06219 0.00000 -0.00000 0.00000 0.00000 2.06219 R7 2.06349 0.00000 0.00000 0.00000 0.00000 2.06349 A1 1.95046 0.00000 -0.00000 0.00002 0.00002 1.95048 A2 1.87894 -0.00043 0.00000 -0.00000 -0.00000 1.87894 A3 1.85988 0.00044 -0.00000 0.00000 -0.00000 1.85988 A4 1.95484 -0.00023 0.00000 -0.00000 0.00000 1.95484 A5 1.94579 0.00023 -0.00000 -0.00001 -0.00001 1.94578 A6 1.86891 0.00000 0.00000 -0.00001 -0.00001 1.86890 A7 1.95045 0.00000 -0.00000 0.00002 0.00002 1.95047 A8 1.95484 -0.00023 0.00000 -0.00000 0.00000 1.95484 A9 1.94579 0.00023 -0.00000 -0.00001 -0.00001 1.94578 A10 1.87894 -0.00043 0.00000 -0.00000 -0.00000 1.87894 A11 1.85989 0.00044 -0.00000 0.00000 -0.00000 1.85989 A12 1.86891 0.00000 0.00000 -0.00001 -0.00001 1.86890 D1 2.25147 0.00130 0.00000 0.00000 0.00000 2.25147 D2 -1.92173 0.00059 0.00000 0.00001 0.00002 -1.92171 D3 0.17212 0.00059 0.00000 -0.00001 -0.00001 0.17211 D4 -1.92172 0.00059 0.00000 0.00001 0.00002 -1.92170 D5 0.18827 -0.00013 0.00001 0.00002 0.00003 0.18830 D6 2.28211 -0.00013 0.00001 0.00000 0.00001 2.28212 D7 0.17212 0.00059 0.00000 -0.00001 -0.00001 0.17212 D8 2.28211 -0.00013 0.00001 0.00000 0.00001 2.28212 D9 -1.90723 -0.00012 0.00001 -0.00002 -0.00001 -1.90725 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000021 0.001800 YES RMS Displacement 0.000008 0.001200 YES Predicted change in Energy=-3.882430D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0915 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5418 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0913 -DE/DX = 0.0 ! ! R4 R(2,6) 1.092 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0915 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0913 -DE/DX = 0.0 ! ! R7 R(3,8) 1.092 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.7529 -DE/DX = 0.0 ! ! A2 A(1,2,5) 107.6553 -DE/DX = -0.0004 ! ! A3 A(1,2,6) 106.5634 -DE/DX = 0.0004 ! ! A4 A(3,2,5) 112.0043 -DE/DX = -0.0002 ! ! A5 A(3,2,6) 111.4856 -DE/DX = 0.0002 ! ! A6 A(5,2,6) 107.0807 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.7526 -DE/DX = 0.0 ! ! A8 A(2,3,7) 112.0042 -DE/DX = -0.0002 ! ! A9 A(2,3,8) 111.4856 -DE/DX = 0.0002 ! ! A10 A(4,3,7) 107.6553 -DE/DX = -0.0004 ! ! A11 A(4,3,8) 106.5637 -DE/DX = 0.0004 ! ! A12 A(7,3,8) 107.0808 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 128.9998 -DE/DX = 0.0013 ! ! D2 D(1,2,3,7) -110.1068 -DE/DX = 0.0006 ! ! D3 D(1,2,3,8) 9.8616 -DE/DX = 0.0006 ! ! D4 D(5,2,3,4) -110.1065 -DE/DX = 0.0006 ! ! D5 D(5,2,3,7) 10.7869 -DE/DX = -0.0001 ! ! D6 D(5,2,3,8) 130.7553 -DE/DX = -0.0001 ! ! D7 D(6,2,3,4) 9.8618 -DE/DX = 0.0006 ! ! D8 D(6,2,3,7) 130.7552 -DE/DX = -0.0001 ! ! D9 D(6,2,3,8) -109.2765 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00082795 RMS(Int)= 0.00126408 Iteration 2 RMS(Cart)= 0.00000112 RMS(Int)= 0.00126408 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126408 Iteration 1 RMS(Cart)= 0.00048610 RMS(Int)= 0.00074199 Iteration 2 RMS(Cart)= 0.00028544 RMS(Int)= 0.00082705 Iteration 3 RMS(Cart)= 0.00016760 RMS(Int)= 0.00094167 Iteration 4 RMS(Cart)= 0.00009841 RMS(Int)= 0.00102402 Iteration 5 RMS(Cart)= 0.00005778 RMS(Int)= 0.00107631 Iteration 6 RMS(Cart)= 0.00003392 RMS(Int)= 0.00110816 Iteration 7 RMS(Cart)= 0.00001992 RMS(Int)= 0.00112722 Iteration 8 RMS(Cart)= 0.00001169 RMS(Int)= 0.00113853 Iteration 9 RMS(Cart)= 0.00000687 RMS(Int)= 0.00114521 Iteration 10 RMS(Cart)= 0.00000403 RMS(Int)= 0.00114914 Iteration 11 RMS(Cart)= 0.00000237 RMS(Int)= 0.00115146 Iteration 12 RMS(Cart)= 0.00000139 RMS(Int)= 0.00115282 Iteration 13 RMS(Cart)= 0.00000082 RMS(Int)= 0.00115362 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.215344 -0.917627 0.542905 2 6 0 -0.000722 -0.000449 1.094431 3 6 0 1.430968 0.000448 1.666726 4 1 0 1.966626 0.917629 1.415114 5 1 0 -0.753103 0.094058 1.879189 6 1 0 -0.156007 0.827673 0.399838 7 1 0 1.435080 -0.094056 2.753881 8 1 0 2.022263 -0.827674 1.270568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091540 0.000000 3 C 2.194579 1.541837 0.000000 4 H 2.981594 2.194576 1.091540 0.000000 5 H 1.760212 1.091263 2.196377 2.879334 0.000000 6 H 1.752159 1.091951 2.192669 2.354665 1.755902 7 H 2.879337 2.196376 1.091263 1.760211 2.364026 8 H 2.354669 2.192669 1.091951 1.752162 2.987083 6 7 8 6 H 0.000000 7 H 2.987082 0.000000 8 H 2.871098 1.755904 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.3021175 19.6543574 19.6358369 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0535155702 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.68D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000524 0.000469 -0.001310 Rot= 1.000000 -0.000039 0.000000 0.000098 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8544025790 A.U. after 6 cycles NFock= 6 Conv=0.31D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000442139 -0.000565513 0.001100090 2 6 0.000420091 0.000795127 -0.001026375 3 6 0.000403145 -0.000795146 -0.001033036 4 1 -0.000438009 0.000565513 0.001101898 5 1 -0.000044116 0.000168612 0.000026252 6 1 0.000082579 -0.000155073 -0.000093725 7 1 0.000013678 -0.000168586 0.000049535 8 1 0.000004771 0.000155067 -0.000124639 ------------------------------------------------------------------- Cartesian Forces: Max 0.001101898 RMS 0.000552147 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001004693 RMS 0.000301899 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 260 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01119 0.05259 0.05296 0.05329 0.15960 Eigenvalues --- 0.16000 0.16000 0.16000 0.16071 0.16578 Eigenvalues --- 0.28281 0.34628 0.34636 0.34636 0.34636 Eigenvalues --- 0.34642 0.355241000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.62365849D-06 EMin= 1.11890188D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00382947 RMS(Int)= 0.00001177 Iteration 2 RMS(Cart)= 0.00001098 RMS(Int)= 0.00000235 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000235 Iteration 1 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06271 0.00001 0.00000 0.00001 0.00001 2.06272 R2 2.91365 -0.00002 0.00000 -0.00019 -0.00019 2.91346 R3 2.06219 0.00006 0.00000 -0.00001 -0.00001 2.06217 R4 2.06349 -0.00007 0.00000 0.00005 0.00005 2.06354 R5 2.06271 0.00001 0.00000 0.00001 0.00001 2.06272 R6 2.06219 0.00006 0.00000 -0.00001 -0.00001 2.06217 R7 2.06349 -0.00007 0.00000 0.00005 0.00005 2.06354 A1 1.95046 -0.00000 0.00000 -0.00004 -0.00004 1.95042 A2 1.87608 -0.00030 0.00000 0.00340 0.00339 1.87947 A3 1.86281 0.00031 0.00000 -0.00333 -0.00334 1.85947 A4 1.95328 -0.00014 0.00000 0.00174 0.00174 1.95502 A5 1.94735 0.00014 0.00000 -0.00185 -0.00185 1.94550 A6 1.86891 0.00001 0.00000 0.00004 0.00004 1.86895 A7 1.95046 -0.00000 0.00000 -0.00004 -0.00004 1.95041 A8 1.95328 -0.00014 0.00000 0.00174 0.00174 1.95502 A9 1.94735 0.00014 0.00000 -0.00185 -0.00185 1.94550 A10 1.87608 -0.00030 0.00000 0.00340 0.00339 1.87947 A11 1.86281 0.00031 0.00000 -0.00333 -0.00334 1.85947 A12 1.86891 0.00001 0.00000 0.00004 0.00004 1.86895 D1 2.26020 0.00100 0.00000 0.00000 0.00000 2.26020 D2 -1.91778 0.00051 0.00000 0.00556 0.00557 -1.91221 D3 0.17606 0.00052 0.00000 0.00553 0.00553 0.18160 D4 -1.91777 0.00051 0.00000 0.00556 0.00557 -1.91221 D5 0.18744 0.00002 0.00000 0.01113 0.01113 0.19857 D6 2.28128 0.00003 0.00000 0.01109 0.01109 2.29237 D7 0.17607 0.00052 0.00000 0.00553 0.00553 0.18160 D8 2.28128 0.00003 0.00000 0.01110 0.01110 2.29237 D9 -1.90806 0.00004 0.00000 0.01106 0.01106 -1.89700 Item Value Threshold Converged? Maximum Force 0.000133 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.008773 0.001800 NO RMS Displacement 0.003831 0.001200 NO Predicted change in Energy=-3.818567D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.215191 -0.918538 0.544649 2 6 0 -0.001258 -0.001032 1.095908 3 6 0 1.430338 0.001032 1.668165 4 1 0 1.965313 0.918539 1.416271 5 1 0 -0.754876 0.098700 1.878820 6 1 0 -0.153522 0.824149 0.397119 7 1 0 1.436620 -0.098698 2.754836 8 1 0 2.022337 -0.824151 1.266884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091545 0.000000 3 C 2.194462 1.541736 0.000000 4 H 2.981472 2.194458 1.091545 0.000000 5 H 1.762398 1.091255 2.197516 2.878458 0.000000 6 H 1.750007 1.091977 2.191276 2.353092 1.755945 7 H 2.878462 2.197515 1.091255 1.762397 2.368338 8 H 2.353096 2.191276 1.091977 1.750011 2.989821 6 7 8 6 H 0.000000 7 H 2.989820 0.000000 8 H 2.864916 1.755946 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.2984475 19.6618733 19.6331356 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0547614283 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.68D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000612 -0.000541 0.001531 Rot= 1.000000 0.000045 0.000000 -0.000113 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8544063936 A.U. after 6 cycles NFock= 6 Conv=0.49D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000580180 -0.000736218 0.001449626 2 6 0.000582455 0.001118091 -0.001449630 3 6 0.000577248 -0.001118077 -0.001451583 4 1 -0.000578938 0.000736197 0.001450261 5 1 -0.000000746 0.000000467 -0.000000329 6 1 -0.000000237 0.000000498 0.000000528 7 1 0.000000578 -0.000000437 0.000000377 8 1 -0.000000180 -0.000000522 0.000000749 ------------------------------------------------------------------- Cartesian Forces: Max 0.001451583 RMS 0.000745589 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001365279 RMS 0.000401547 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 260 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.81D-06 DEPred=-3.82D-06 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 2.60D-02 DXNew= 5.0454D-01 7.7873D-02 Trust test= 9.99D-01 RLast= 2.60D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01120 0.05240 0.05297 0.05348 0.15956 Eigenvalues --- 0.16000 0.16000 0.16000 0.16070 0.16576 Eigenvalues --- 0.28281 0.34628 0.34636 0.34636 0.34636 Eigenvalues --- 0.34642 0.355241000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.12009679D-02 Quartic linear search produced a step of 0.00077. Iteration 1 RMS(Cart)= 0.00000836 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06272 0.00000 0.00000 0.00000 0.00000 2.06272 R2 2.91346 -0.00000 -0.00000 -0.00001 -0.00001 2.91345 R3 2.06217 0.00000 -0.00000 0.00000 0.00000 2.06217 R4 2.06354 0.00000 0.00000 0.00000 0.00000 2.06354 R5 2.06272 0.00000 0.00000 0.00000 0.00000 2.06272 R6 2.06217 0.00000 -0.00000 0.00000 0.00000 2.06217 R7 2.06354 0.00000 0.00000 0.00000 0.00000 2.06354 A1 1.95042 -0.00000 -0.00000 0.00002 0.00002 1.95044 A2 1.87947 -0.00045 0.00000 -0.00000 -0.00000 1.87947 A3 1.85947 0.00046 -0.00000 0.00000 -0.00000 1.85947 A4 1.95502 -0.00024 0.00000 -0.00000 0.00000 1.95502 A5 1.94550 0.00024 -0.00000 -0.00001 -0.00001 1.94549 A6 1.86895 0.00000 0.00000 -0.00001 -0.00001 1.86893 A7 1.95041 -0.00000 -0.00000 0.00002 0.00002 1.95044 A8 1.95502 -0.00024 0.00000 -0.00000 0.00000 1.95502 A9 1.94550 0.00024 -0.00000 -0.00001 -0.00001 1.94549 A10 1.87947 -0.00045 0.00000 -0.00000 -0.00000 1.87947 A11 1.85947 0.00046 -0.00000 0.00000 -0.00000 1.85947 A12 1.86895 0.00000 0.00000 -0.00001 -0.00001 1.86894 D1 2.26020 0.00137 0.00000 0.00000 0.00000 2.26020 D2 -1.91221 0.00062 0.00000 0.00001 0.00002 -1.91220 D3 0.18160 0.00062 0.00000 -0.00001 -0.00001 0.18159 D4 -1.91221 0.00062 0.00000 0.00001 0.00002 -1.91219 D5 0.19857 -0.00013 0.00001 0.00002 0.00003 0.19860 D6 2.29237 -0.00013 0.00001 0.00000 0.00001 2.29238 D7 0.18160 0.00062 0.00000 -0.00001 -0.00001 0.18159 D8 2.29237 -0.00013 0.00001 0.00000 0.00001 2.29238 D9 -1.89700 -0.00013 0.00001 -0.00002 -0.00001 -1.89702 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000022 0.001800 YES RMS Displacement 0.000008 0.001200 YES Predicted change in Energy=-4.073181D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0915 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5417 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0913 -DE/DX = 0.0 ! ! R4 R(2,6) 1.092 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0915 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0913 -DE/DX = 0.0 ! ! R7 R(3,8) 1.092 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.7507 -DE/DX = 0.0 ! ! A2 A(1,2,5) 107.6858 -DE/DX = -0.0004 ! ! A3 A(1,2,6) 106.5396 -DE/DX = 0.0005 ! ! A4 A(3,2,5) 112.0145 -DE/DX = -0.0002 ! ! A5 A(3,2,6) 111.4687 -DE/DX = 0.0002 ! ! A6 A(5,2,6) 107.0828 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.7505 -DE/DX = 0.0 ! ! A8 A(2,3,7) 112.0145 -DE/DX = -0.0002 ! ! A9 A(2,3,8) 111.4687 -DE/DX = 0.0002 ! ! A10 A(4,3,7) 107.6858 -DE/DX = -0.0004 ! ! A11 A(4,3,8) 106.5399 -DE/DX = 0.0005 ! ! A12 A(7,3,8) 107.0829 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 129.4998 -DE/DX = 0.0014 ! ! D2 D(1,2,3,7) -109.5617 -DE/DX = 0.0006 ! ! D3 D(1,2,3,8) 10.4046 -DE/DX = 0.0006 ! ! D4 D(5,2,3,4) -109.5615 -DE/DX = 0.0006 ! ! D5 D(5,2,3,7) 11.377 -DE/DX = -0.0001 ! ! D6 D(5,2,3,8) 131.3434 -DE/DX = -0.0001 ! ! D7 D(6,2,3,4) 10.4048 -DE/DX = 0.0006 ! ! D8 D(6,2,3,7) 131.3433 -DE/DX = -0.0001 ! ! D9 D(6,2,3,8) -108.6904 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00082854 RMS(Int)= 0.00126409 Iteration 2 RMS(Cart)= 0.00000112 RMS(Int)= 0.00126409 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126409 Iteration 1 RMS(Cart)= 0.00048645 RMS(Int)= 0.00074201 Iteration 2 RMS(Cart)= 0.00028565 RMS(Int)= 0.00082707 Iteration 3 RMS(Cart)= 0.00016773 RMS(Int)= 0.00094169 Iteration 4 RMS(Cart)= 0.00009848 RMS(Int)= 0.00102405 Iteration 5 RMS(Cart)= 0.00005782 RMS(Int)= 0.00107635 Iteration 6 RMS(Cart)= 0.00003395 RMS(Int)= 0.00110820 Iteration 7 RMS(Cart)= 0.00001993 RMS(Int)= 0.00112727 Iteration 8 RMS(Cart)= 0.00001170 RMS(Int)= 0.00113857 Iteration 9 RMS(Cart)= 0.00000687 RMS(Int)= 0.00114525 Iteration 10 RMS(Cart)= 0.00000403 RMS(Int)= 0.00114919 Iteration 11 RMS(Cart)= 0.00000237 RMS(Int)= 0.00115150 Iteration 12 RMS(Cart)= 0.00000139 RMS(Int)= 0.00115286 Iteration 13 RMS(Cart)= 0.00000082 RMS(Int)= 0.00115366 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.216735 -0.919651 0.546894 2 6 0 -0.000757 -0.000532 1.094658 3 6 0 1.430837 0.000531 1.666914 4 1 0 1.964885 0.919653 1.418962 5 1 0 -0.753101 0.099111 1.878807 6 1 0 -0.154254 0.824647 0.396136 7 1 0 1.435342 -0.099109 2.753603 8 1 0 2.023545 -0.824649 1.266677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091546 0.000000 3 C 2.194465 1.541732 0.000000 4 H 2.983791 2.194461 1.091546 0.000000 5 H 1.760556 1.091256 2.196406 2.876142 0.000000 6 H 1.751916 1.091978 2.192386 2.354984 1.755943 7 H 2.876146 2.196405 1.091256 1.760555 2.365130 8 H 2.354988 2.192386 1.091978 1.751920 2.989615 6 7 8 6 H 0.000000 7 H 2.989614 0.000000 8 H 2.867199 1.755944 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.2975749 19.6573960 19.6376742 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0547114159 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.68D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000525 0.000464 -0.001313 Rot= 1.000000 -0.000039 -0.000000 0.000097 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8544321210 A.U. after 6 cycles NFock= 6 Conv=0.31D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000470049 -0.000594923 0.001171169 2 6 0.000448795 0.000841705 -0.001097238 3 6 0.000431197 -0.000841724 -0.001104159 4 1 -0.000466784 0.000594922 0.001172628 5 1 -0.000043566 0.000168643 0.000025633 6 1 0.000082029 -0.000155618 -0.000093005 7 1 0.000013706 -0.000168617 0.000048709 8 1 0.000004672 0.000155612 -0.000123737 ------------------------------------------------------------------- Cartesian Forces: Max 0.001172628 RMS 0.000586726 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001069422 RMS 0.000320543 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 261 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01120 0.05257 0.05297 0.05332 0.15959 Eigenvalues --- 0.16000 0.16000 0.16000 0.16070 0.16576 Eigenvalues --- 0.28281 0.34628 0.34636 0.34636 0.34636 Eigenvalues --- 0.34642 0.355241000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.59693992D-06 EMin= 1.12025012D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00382189 RMS(Int)= 0.00001173 Iteration 2 RMS(Cart)= 0.00001093 RMS(Int)= 0.00000234 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000234 Iteration 1 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06272 0.00001 0.00000 0.00001 0.00001 2.06273 R2 2.91345 -0.00002 0.00000 -0.00020 -0.00020 2.91325 R3 2.06217 0.00006 0.00000 -0.00001 -0.00001 2.06216 R4 2.06354 -0.00007 0.00000 0.00005 0.00005 2.06359 R5 2.06272 0.00001 0.00000 0.00001 0.00001 2.06273 R6 2.06217 0.00006 0.00000 -0.00001 -0.00001 2.06216 R7 2.06354 -0.00007 0.00000 0.00005 0.00005 2.06359 A1 1.95043 -0.00000 0.00000 -0.00004 -0.00005 1.95038 A2 1.87661 -0.00032 0.00000 0.00339 0.00339 1.88000 A3 1.86239 0.00033 0.00000 -0.00333 -0.00333 1.85906 A4 1.95346 -0.00016 0.00000 0.00173 0.00173 1.95520 A5 1.94705 0.00015 0.00000 -0.00185 -0.00185 1.94520 A6 1.86894 0.00001 0.00000 0.00004 0.00004 1.86899 A7 1.95042 -0.00000 0.00000 -0.00004 -0.00005 1.95037 A8 1.95346 -0.00016 0.00000 0.00173 0.00173 1.95519 A9 1.94705 0.00015 0.00000 -0.00185 -0.00185 1.94520 A10 1.87661 -0.00032 0.00000 0.00339 0.00339 1.88000 A11 1.86240 0.00033 0.00000 -0.00333 -0.00333 1.85907 A12 1.86895 0.00001 0.00000 0.00004 0.00004 1.86899 D1 2.26892 0.00107 0.00000 0.00000 0.00000 2.26893 D2 -1.90827 0.00054 0.00000 0.00555 0.00555 -1.90271 D3 0.18554 0.00055 0.00000 0.00552 0.00552 0.19106 D4 -1.90826 0.00054 0.00000 0.00555 0.00555 -1.90271 D5 0.19773 0.00001 0.00000 0.01110 0.01110 0.20884 D6 2.29154 0.00002 0.00000 0.01107 0.01107 2.30261 D7 0.18555 0.00055 0.00000 0.00552 0.00552 0.19106 D8 2.29154 0.00002 0.00000 0.01107 0.01107 2.30261 D9 -1.89783 0.00003 0.00000 0.01104 0.01103 -1.88680 Item Value Threshold Converged? Maximum Force 0.000133 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.008756 0.001800 NO RMS Displacement 0.003823 0.001200 NO Predicted change in Energy=-3.805516D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.216585 -0.920552 0.548636 2 6 0 -0.001290 -0.001108 1.096137 3 6 0 1.430204 0.001108 1.668353 4 1 0 1.963575 0.920554 1.420121 5 1 0 -0.754861 0.103745 1.878417 6 1 0 -0.151765 0.821117 0.393444 7 1 0 1.436886 -0.103742 2.754533 8 1 0 2.023598 -0.821118 1.263011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091552 0.000000 3 C 2.194342 1.541626 0.000000 4 H 2.983664 2.194338 1.091552 0.000000 5 H 1.762737 1.091249 2.197537 2.875257 0.000000 6 H 1.749770 1.092004 2.190990 2.353427 1.755988 7 H 2.875261 2.197536 1.091249 1.762737 2.369469 8 H 2.353431 2.190989 1.092005 1.749774 2.992311 6 7 8 6 H 0.000000 7 H 2.992310 0.000000 8 H 2.860994 1.755989 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.2937383 19.6649729 19.6351441 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0560176612 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.68D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000612 -0.000534 0.001531 Rot= 1.000000 0.000045 0.000000 -0.000112 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8544359224 A.U. after 6 cycles NFock= 6 Conv=0.49D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000608321 -0.000763283 0.001520155 2 6 0.000610564 0.001159293 -0.001520181 3 6 0.000605517 -0.001159280 -0.001522068 4 1 -0.000607168 0.000763263 0.001520753 5 1 -0.000000765 0.000000471 -0.000000365 6 1 -0.000000277 0.000000510 0.000000549 7 1 0.000000615 -0.000000439 0.000000364 8 1 -0.000000165 -0.000000534 0.000000792 ------------------------------------------------------------------- Cartesian Forces: Max 0.001522068 RMS 0.000779487 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001428749 RMS 0.000420219 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 261 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.80D-06 DEPred=-3.81D-06 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 2.59D-02 DXNew= 5.0454D-01 7.7690D-02 Trust test= 9.99D-01 RLast= 2.59D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01122 0.05238 0.05297 0.05352 0.15956 Eigenvalues --- 0.16000 0.16000 0.16000 0.16070 0.16575 Eigenvalues --- 0.28280 0.34628 0.34636 0.34636 0.34636 Eigenvalues --- 0.34642 0.355231000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.12152952D-02 Quartic linear search produced a step of 0.00073. Iteration 1 RMS(Cart)= 0.00000858 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06273 0.00000 0.00000 0.00000 0.00000 2.06274 R2 2.91325 -0.00000 -0.00000 -0.00001 -0.00001 2.91325 R3 2.06216 0.00000 -0.00000 0.00000 0.00000 2.06216 R4 2.06359 0.00000 0.00000 0.00000 0.00000 2.06359 R5 2.06273 0.00000 0.00000 0.00000 0.00000 2.06273 R6 2.06216 0.00000 -0.00000 0.00000 0.00000 2.06216 R7 2.06359 0.00000 0.00000 0.00000 0.00000 2.06359 A1 1.95038 -0.00000 -0.00000 0.00002 0.00002 1.95040 A2 1.88000 -0.00047 0.00000 -0.00000 -0.00000 1.88000 A3 1.85906 0.00048 -0.00000 0.00000 -0.00000 1.85906 A4 1.95520 -0.00026 0.00000 -0.00000 0.00000 1.95520 A5 1.94520 0.00026 -0.00000 -0.00001 -0.00001 1.94519 A6 1.86899 0.00000 0.00000 -0.00001 -0.00001 1.86897 A7 1.95037 -0.00000 -0.00000 0.00002 0.00002 1.95040 A8 1.95519 -0.00026 0.00000 -0.00000 0.00000 1.95519 A9 1.94520 0.00026 -0.00000 -0.00001 -0.00001 1.94519 A10 1.88000 -0.00047 0.00000 -0.00000 -0.00000 1.88000 A11 1.85907 0.00048 -0.00000 0.00000 -0.00000 1.85907 A12 1.86899 0.00000 0.00000 -0.00001 -0.00001 1.86898 D1 2.26893 0.00143 0.00000 0.00000 0.00000 2.26893 D2 -1.90271 0.00064 0.00000 0.00001 0.00002 -1.90270 D3 0.19106 0.00065 0.00000 -0.00001 -0.00001 0.19105 D4 -1.90271 0.00064 0.00000 0.00001 0.00002 -1.90269 D5 0.20884 -0.00014 0.00001 0.00002 0.00003 0.20887 D6 2.30261 -0.00014 0.00001 0.00000 0.00001 2.30262 D7 0.19106 0.00065 0.00000 -0.00001 -0.00001 0.19106 D8 2.30261 -0.00014 0.00001 0.00000 0.00001 2.30262 D9 -1.88680 -0.00013 0.00001 -0.00002 -0.00001 -1.88681 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000023 0.001800 YES RMS Displacement 0.000009 0.001200 YES Predicted change in Energy=-4.260393D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0916 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5416 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0912 -DE/DX = 0.0 ! ! R4 R(2,6) 1.092 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0916 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0912 -DE/DX = 0.0 ! ! R7 R(3,8) 1.092 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.7485 -DE/DX = 0.0 ! ! A2 A(1,2,5) 107.7159 -DE/DX = -0.0005 ! ! A3 A(1,2,6) 106.5164 -DE/DX = 0.0005 ! ! A4 A(3,2,5) 112.0244 -DE/DX = -0.0003 ! ! A5 A(3,2,6) 111.4519 -DE/DX = 0.0003 ! ! A6 A(5,2,6) 107.0851 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.7482 -DE/DX = 0.0 ! ! A8 A(2,3,7) 112.0244 -DE/DX = -0.0003 ! ! A9 A(2,3,8) 111.4519 -DE/DX = 0.0003 ! ! A10 A(4,3,7) 107.7159 -DE/DX = -0.0005 ! ! A11 A(4,3,8) 106.5167 -DE/DX = 0.0005 ! ! A12 A(7,3,8) 107.0852 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 129.9998 -DE/DX = 0.0014 ! ! D2 D(1,2,3,7) -109.0175 -DE/DX = 0.0006 ! ! D3 D(1,2,3,8) 10.9469 -DE/DX = 0.0006 ! ! D4 D(5,2,3,4) -109.0172 -DE/DX = 0.0006 ! ! D5 D(5,2,3,7) 11.9655 -DE/DX = -0.0001 ! ! D6 D(5,2,3,8) 131.9299 -DE/DX = -0.0001 ! ! D7 D(6,2,3,4) 10.9472 -DE/DX = 0.0006 ! ! D8 D(6,2,3,7) 131.9299 -DE/DX = -0.0001 ! ! D9 D(6,2,3,8) -108.1057 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00082912 RMS(Int)= 0.00126410 Iteration 2 RMS(Cart)= 0.00000112 RMS(Int)= 0.00126410 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126410 Iteration 1 RMS(Cart)= 0.00048680 RMS(Int)= 0.00074203 Iteration 2 RMS(Cart)= 0.00028586 RMS(Int)= 0.00082710 Iteration 3 RMS(Cart)= 0.00016785 RMS(Int)= 0.00094172 Iteration 4 RMS(Cart)= 0.00009856 RMS(Int)= 0.00102409 Iteration 5 RMS(Cart)= 0.00005787 RMS(Int)= 0.00107639 Iteration 6 RMS(Cart)= 0.00003398 RMS(Int)= 0.00110824 Iteration 7 RMS(Cart)= 0.00001995 RMS(Int)= 0.00112731 Iteration 8 RMS(Cart)= 0.00001171 RMS(Int)= 0.00113862 Iteration 9 RMS(Cart)= 0.00000688 RMS(Int)= 0.00114530 Iteration 10 RMS(Cart)= 0.00000404 RMS(Int)= 0.00114923 Iteration 11 RMS(Cart)= 0.00000237 RMS(Int)= 0.00115155 Iteration 12 RMS(Cart)= 0.00000139 RMS(Int)= 0.00115291 Iteration 13 RMS(Cart)= 0.00000082 RMS(Int)= 0.00115371 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.218127 -0.921656 0.550888 2 6 0 -0.000788 -0.000612 1.094884 3 6 0 1.430704 0.000612 1.667100 4 1 0 1.963140 0.921658 1.422815 5 1 0 -0.753083 0.104151 1.878405 6 1 0 -0.152504 0.821611 0.392456 7 1 0 1.435607 -0.104149 2.753299 8 1 0 2.024814 -0.821613 1.262805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091553 0.000000 3 C 2.194345 1.541623 0.000000 4 H 2.985965 2.194341 1.091553 0.000000 5 H 1.760897 1.091250 2.196427 2.872933 0.000000 6 H 1.751681 1.092005 2.192100 2.355334 1.755986 7 H 2.872937 2.196427 1.091250 1.760896 2.366261 8 H 2.355338 2.192100 1.092005 1.751685 2.992108 6 7 8 6 H 0.000000 7 H 2.992107 0.000000 8 H 2.863286 1.755987 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.2928226 19.6605238 19.6396487 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0559627588 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.68D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000526 0.000459 -0.001315 Rot= 1.000000 -0.000038 -0.000000 0.000096 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8544629923 A.U. after 6 cycles NFock= 6 Conv=0.30D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000497559 -0.000623043 0.001241237 2 6 0.000477088 0.000886302 -0.001167111 3 6 0.000458864 -0.000886320 -0.001174280 4 1 -0.000495152 0.000623041 0.001242348 5 1 -0.000043018 0.000168669 0.000025020 6 1 0.000081474 -0.000156152 -0.000092275 7 1 0.000013732 -0.000168644 0.000047888 8 1 0.000004571 0.000156148 -0.000122826 ------------------------------------------------------------------- Cartesian Forces: Max 0.001242348 RMS 0.000620632 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001132962 RMS 0.000338888 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 262 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01122 0.05255 0.05297 0.05335 0.15959 Eigenvalues --- 0.16000 0.16000 0.16000 0.16070 0.16575 Eigenvalues --- 0.28280 0.34628 0.34636 0.34636 0.34636 Eigenvalues --- 0.34642 0.355231000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.56918801D-06 EMin= 1.12168662D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00381391 RMS(Int)= 0.00001168 Iteration 2 RMS(Cart)= 0.00001088 RMS(Int)= 0.00000233 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000233 Iteration 1 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06274 0.00001 0.00000 0.00001 0.00001 2.06275 R2 2.91325 -0.00002 0.00000 -0.00021 -0.00021 2.91304 R3 2.06216 0.00006 0.00000 -0.00001 -0.00001 2.06215 R4 2.06359 -0.00007 0.00000 0.00005 0.00005 2.06364 R5 2.06274 0.00001 0.00000 0.00001 0.00001 2.06275 R6 2.06216 0.00006 0.00000 -0.00001 -0.00001 2.06215 R7 2.06359 -0.00007 0.00000 0.00005 0.00005 2.06364 A1 1.95039 -0.00000 0.00000 -0.00004 -0.00005 1.95034 A2 1.87714 -0.00035 0.00000 0.00338 0.00338 1.88052 A3 1.86199 0.00035 0.00000 -0.00332 -0.00332 1.85867 A4 1.95364 -0.00017 0.00000 0.00173 0.00173 1.95536 A5 1.94676 0.00016 0.00000 -0.00185 -0.00185 1.94491 A6 1.86898 0.00001 0.00000 0.00005 0.00005 1.86903 A7 1.95038 -0.00000 0.00000 -0.00004 -0.00005 1.95033 A8 1.95364 -0.00017 0.00000 0.00173 0.00173 1.95536 A9 1.94676 0.00016 0.00000 -0.00185 -0.00185 1.94491 A10 1.87714 -0.00035 0.00000 0.00338 0.00338 1.88052 A11 1.86199 0.00035 0.00000 -0.00332 -0.00332 1.85867 A12 1.86899 0.00001 0.00000 0.00005 0.00005 1.86903 D1 2.27765 0.00113 0.00000 0.00000 0.00000 2.27765 D2 -1.89877 0.00057 0.00000 0.00554 0.00554 -1.89323 D3 0.19501 0.00058 0.00000 0.00550 0.00550 0.20051 D4 -1.89876 0.00057 0.00000 0.00554 0.00554 -1.89322 D5 0.20800 0.00001 0.00000 0.01107 0.01108 0.21908 D6 2.30178 0.00002 0.00000 0.01104 0.01104 2.31282 D7 0.19501 0.00058 0.00000 0.00550 0.00550 0.20052 D8 2.30178 0.00002 0.00000 0.01104 0.01104 2.31282 D9 -1.88763 0.00003 0.00000 0.01101 0.01101 -1.87662 Item Value Threshold Converged? Maximum Force 0.000133 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.008739 0.001800 NO RMS Displacement 0.003815 0.001200 NO Predicted change in Energy=-3.791942D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.217980 -0.922546 0.552628 2 6 0 -0.001319 -0.001181 1.096363 3 6 0 1.430068 0.001181 1.668537 4 1 0 1.961833 0.922548 1.423974 5 1 0 -0.754829 0.108775 1.877994 6 1 0 -0.150013 0.818074 0.389791 7 1 0 1.437155 -0.108773 2.754205 8 1 0 2.024846 -0.818076 1.259158 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091560 0.000000 3 C 2.194217 1.541512 0.000000 4 H 2.985833 2.194213 1.091559 0.000000 5 H 1.763073 1.091244 2.197550 2.872040 0.000000 6 H 1.749540 1.092031 2.190699 2.353793 1.756034 7 H 2.872044 2.197549 1.091244 1.763072 2.370626 8 H 2.353798 2.190699 1.092032 1.749544 2.994762 6 7 8 6 H 0.000000 7 H 2.994762 0.000000 8 H 2.857060 1.756034 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.2888237 19.6681582 19.6372875 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0573279671 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.68D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000612 -0.000528 0.001531 Rot= 1.000000 0.000044 0.000000 -0.000110 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8544667799 A.U. after 6 cycles NFock= 6 Conv=0.49D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000636030 -0.000789044 0.001589609 2 6 0.000638237 0.001198509 -0.001589659 3 6 0.000633361 -0.001198496 -0.001591476 4 1 -0.000634971 0.000789023 0.001590170 5 1 -0.000000782 0.000000474 -0.000000400 6 1 -0.000000317 0.000000522 0.000000570 7 1 0.000000651 -0.000000442 0.000000351 8 1 -0.000000149 -0.000000546 0.000000835 ------------------------------------------------------------------- Cartesian Forces: Max 0.001591476 RMS 0.000812647 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001490980 RMS 0.000438528 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 262 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.79D-06 DEPred=-3.79D-06 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 2.58D-02 DXNew= 5.0454D-01 7.7499D-02 Trust test= 9.99D-01 RLast= 2.58D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01123 0.05236 0.05298 0.05355 0.15956 Eigenvalues --- 0.16000 0.16000 0.16000 0.16070 0.16573 Eigenvalues --- 0.28279 0.34628 0.34636 0.34636 0.34636 Eigenvalues --- 0.34641 0.355221000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.12305041D-02 Quartic linear search produced a step of 0.00070. Iteration 1 RMS(Cart)= 0.00000880 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06275 0.00000 0.00000 0.00000 0.00000 2.06275 R2 2.91304 -0.00000 -0.00000 -0.00001 -0.00001 2.91303 R3 2.06215 0.00000 -0.00000 0.00000 0.00000 2.06215 R4 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R5 2.06275 0.00000 0.00000 0.00000 0.00000 2.06275 R6 2.06215 0.00000 -0.00000 0.00000 0.00000 2.06215 R7 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 A1 1.95034 -0.00000 -0.00000 0.00002 0.00002 1.95036 A2 1.88052 -0.00049 0.00000 -0.00000 -0.00000 1.88051 A3 1.85867 0.00050 -0.00000 0.00000 -0.00000 1.85867 A4 1.95536 -0.00027 0.00000 -0.00000 0.00000 1.95536 A5 1.94491 0.00027 -0.00000 -0.00001 -0.00001 1.94490 A6 1.86903 0.00000 0.00000 -0.00001 -0.00001 1.86902 A7 1.95033 -0.00000 -0.00000 0.00002 0.00002 1.95036 A8 1.95536 -0.00027 0.00000 -0.00000 0.00000 1.95536 A9 1.94491 0.00027 -0.00000 -0.00001 -0.00001 1.94490 A10 1.88052 -0.00049 0.00000 -0.00000 -0.00000 1.88051 A11 1.85867 0.00050 -0.00000 0.00000 -0.00000 1.85867 A12 1.86903 0.00000 0.00000 -0.00001 -0.00001 1.86902 D1 2.27765 0.00149 0.00000 0.00000 0.00000 2.27765 D2 -1.89323 0.00067 0.00000 0.00001 0.00002 -1.89321 D3 0.20051 0.00068 0.00000 -0.00001 -0.00001 0.20051 D4 -1.89322 0.00067 0.00000 0.00001 0.00002 -1.89321 D5 0.21908 -0.00015 0.00001 0.00002 0.00003 0.21911 D6 2.31282 -0.00014 0.00001 0.00000 0.00001 2.31283 D7 0.20052 0.00068 0.00000 -0.00001 -0.00001 0.20051 D8 2.31282 -0.00014 0.00001 0.00000 0.00001 2.31283 D9 -1.87662 -0.00014 0.00001 -0.00002 -0.00001 -1.87664 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000024 0.001800 YES RMS Displacement 0.000009 0.001200 YES Predicted change in Energy=-4.443917D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0916 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5415 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0912 -DE/DX = 0.0 ! ! R4 R(2,6) 1.092 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0916 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0912 -DE/DX = 0.0 ! ! R7 R(3,8) 1.092 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.7461 -DE/DX = 0.0 ! ! A2 A(1,2,5) 107.7456 -DE/DX = -0.0005 ! ! A3 A(1,2,6) 106.4938 -DE/DX = 0.0005 ! ! A4 A(3,2,5) 112.034 -DE/DX = -0.0003 ! ! A5 A(3,2,6) 111.4351 -DE/DX = 0.0003 ! ! A6 A(5,2,6) 107.0876 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.7458 -DE/DX = 0.0 ! ! A8 A(2,3,7) 112.0339 -DE/DX = -0.0003 ! ! A9 A(2,3,8) 111.435 -DE/DX = 0.0003 ! ! A10 A(4,3,7) 107.7456 -DE/DX = -0.0005 ! ! A11 A(4,3,8) 106.4942 -DE/DX = 0.0005 ! ! A12 A(7,3,8) 107.0877 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 130.4998 -DE/DX = 0.0015 ! ! D2 D(1,2,3,7) -108.474 -DE/DX = 0.0007 ! ! D3 D(1,2,3,8) 11.4885 -DE/DX = 0.0007 ! ! D4 D(5,2,3,4) -108.4738 -DE/DX = 0.0007 ! ! D5 D(5,2,3,7) 12.5524 -DE/DX = -0.0001 ! ! D6 D(5,2,3,8) 132.5149 -DE/DX = -0.0001 ! ! D7 D(6,2,3,4) 11.4887 -DE/DX = 0.0007 ! ! D8 D(6,2,3,7) 132.5149 -DE/DX = -0.0001 ! ! D9 D(6,2,3,8) -107.5226 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00082969 RMS(Int)= 0.00126411 Iteration 2 RMS(Cart)= 0.00000111 RMS(Int)= 0.00126411 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126411 Iteration 1 RMS(Cart)= 0.00048715 RMS(Int)= 0.00074205 Iteration 2 RMS(Cart)= 0.00028607 RMS(Int)= 0.00082712 Iteration 3 RMS(Cart)= 0.00016798 RMS(Int)= 0.00094175 Iteration 4 RMS(Cart)= 0.00009864 RMS(Int)= 0.00102412 Iteration 5 RMS(Cart)= 0.00005792 RMS(Int)= 0.00107643 Iteration 6 RMS(Cart)= 0.00003401 RMS(Int)= 0.00110829 Iteration 7 RMS(Cart)= 0.00001997 RMS(Int)= 0.00112735 Iteration 8 RMS(Cart)= 0.00001172 RMS(Int)= 0.00113867 Iteration 9 RMS(Cart)= 0.00000688 RMS(Int)= 0.00114535 Iteration 10 RMS(Cart)= 0.00000404 RMS(Int)= 0.00114928 Iteration 11 RMS(Cart)= 0.00000237 RMS(Int)= 0.00115160 Iteration 12 RMS(Cart)= 0.00000139 RMS(Int)= 0.00115296 Iteration 13 RMS(Cart)= 0.00000082 RMS(Int)= 0.00115376 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.219519 -0.923640 0.554887 2 6 0 -0.000816 -0.000691 1.095108 3 6 0 1.430569 0.000690 1.667282 4 1 0 1.961391 0.923642 1.426672 5 1 0 -0.753049 0.109178 1.877981 6 1 0 -0.150758 0.818564 0.388799 7 1 0 1.435874 -0.109176 2.752969 8 1 0 2.026069 -0.818566 1.258953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091561 0.000000 3 C 2.194220 1.541509 0.000000 4 H 2.988115 2.194216 1.091561 0.000000 5 H 1.761234 1.091245 2.196441 2.869707 0.000000 6 H 1.751453 1.092032 2.191810 2.355716 1.756032 7 H 2.869711 2.196440 1.091245 1.761234 2.367417 8 H 2.355720 2.191810 1.092032 1.751457 2.994563 6 7 8 6 H 0.000000 7 H 2.994562 0.000000 8 H 2.859360 1.756032 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.2878655 19.6637378 19.6417577 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0572682122 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.68D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000527 0.000455 -0.001318 Rot= 1.000000 -0.000038 -0.000000 0.000095 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8544951662 A.U. after 6 cycles NFock= 6 Conv=0.30D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000524643 -0.000649862 0.001310227 2 6 0.000504943 0.000928900 -0.001235927 3 6 0.000486119 -0.000928918 -0.001243335 4 1 -0.000523086 0.000649859 0.001310994 5 1 -0.000042472 0.000168690 0.000024411 6 1 0.000080915 -0.000156675 -0.000091537 7 1 0.000013756 -0.000168665 0.000047073 8 1 0.000004468 0.000156672 -0.000121907 ------------------------------------------------------------------- Cartesian Forces: Max 0.001310994 RMS 0.000653833 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001195262 RMS 0.000356911 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 263 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01123 0.05253 0.05298 0.05338 0.15958 Eigenvalues --- 0.16000 0.16000 0.16000 0.16070 0.16573 Eigenvalues --- 0.28279 0.34628 0.34636 0.34636 0.34636 Eigenvalues --- 0.34641 0.355221000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.54043235D-06 EMin= 1.12321118D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00380552 RMS(Int)= 0.00001162 Iteration 2 RMS(Cart)= 0.00001082 RMS(Int)= 0.00000232 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000232 Iteration 1 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06275 0.00001 0.00000 0.00001 0.00001 2.06276 R2 2.91303 -0.00002 0.00000 -0.00022 -0.00022 2.91281 R3 2.06215 0.00006 0.00000 -0.00001 -0.00001 2.06214 R4 2.06364 -0.00007 0.00000 0.00005 0.00005 2.06369 R5 2.06275 0.00001 0.00000 0.00001 0.00001 2.06276 R6 2.06215 0.00006 0.00000 -0.00001 -0.00001 2.06214 R7 2.06364 -0.00007 0.00000 0.00005 0.00005 2.06369 A1 1.95034 -0.00000 0.00000 -0.00005 -0.00005 1.95029 A2 1.87766 -0.00036 0.00000 0.00337 0.00337 1.88103 A3 1.86160 0.00037 0.00000 -0.00331 -0.00331 1.85829 A4 1.95380 -0.00018 0.00000 0.00172 0.00172 1.95552 A5 1.94647 0.00017 0.00000 -0.00185 -0.00185 1.94462 A6 1.86903 0.00001 0.00000 0.00005 0.00005 1.86908 A7 1.95034 -0.00000 0.00000 -0.00005 -0.00005 1.95029 A8 1.95380 -0.00018 0.00000 0.00172 0.00172 1.95552 A9 1.94647 0.00017 0.00000 -0.00185 -0.00185 1.94462 A10 1.87766 -0.00036 0.00000 0.00337 0.00337 1.88103 A11 1.86160 0.00037 0.00000 -0.00331 -0.00331 1.85829 A12 1.86903 0.00001 0.00000 0.00005 0.00005 1.86908 D1 2.28638 0.00120 0.00000 0.00000 0.00000 2.28638 D2 -1.88928 0.00060 0.00000 0.00552 0.00553 -1.88376 D3 0.20446 0.00061 0.00000 0.00549 0.00549 0.20995 D4 -1.88928 0.00060 0.00000 0.00552 0.00553 -1.88375 D5 0.21825 -0.00000 0.00000 0.01105 0.01105 0.22930 D6 2.31199 0.00001 0.00000 0.01101 0.01101 2.32300 D7 0.20446 0.00061 0.00000 0.00549 0.00549 0.20995 D8 2.31199 0.00001 0.00000 0.01101 0.01101 2.32300 D9 -1.87745 0.00002 0.00000 0.01098 0.01098 -1.86648 Item Value Threshold Converged? Maximum Force 0.000133 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.008720 0.001800 NO RMS Displacement 0.003807 0.001200 NO Predicted change in Energy=-3.777859D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.219375 -0.924520 0.556626 2 6 0 -0.001345 -0.001252 1.096588 3 6 0 1.429932 0.001252 1.668718 4 1 0 1.960088 0.924522 1.427832 5 1 0 -0.754782 0.113792 1.877551 6 1 0 -0.148265 0.815021 0.386162 7 1 0 1.437426 -0.113790 2.753851 8 1 0 2.026081 -0.815023 1.255324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091567 0.000000 3 C 2.194087 1.541393 0.000000 4 H 2.987978 2.194083 1.091567 0.000000 5 H 1.763404 1.091240 2.197555 2.868806 0.000000 6 H 1.749318 1.092059 2.190405 2.354191 1.756082 7 H 2.868810 2.197555 1.091240 1.763404 2.371807 8 H 2.354196 2.190405 1.092059 1.749323 2.997175 6 7 8 6 H 0.000000 7 H 2.997174 0.000000 8 H 2.853114 1.756082 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.2837086 19.6714262 19.6395633 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0586909044 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.69D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000612 -0.000521 0.001531 Rot= 1.000000 0.000043 0.000000 -0.000109 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8544989394 A.U. after 6 cycles NFock= 6 Conv=0.49D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000663282 -0.000813491 0.001657926 2 6 0.000665449 0.001235724 -0.001657999 3 6 0.000660755 -0.001235713 -0.001659744 4 1 -0.000662320 0.000813471 0.001658447 5 1 -0.000000799 0.000000478 -0.000000434 6 1 -0.000000357 0.000000534 0.000000590 7 1 0.000000687 -0.000000445 0.000000337 8 1 -0.000000135 -0.000000558 0.000000876 ------------------------------------------------------------------- Cartesian Forces: Max 0.001659744 RMS 0.000845045 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001551923 RMS 0.000456460 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 263 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.77D-06 DEPred=-3.78D-06 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 2.58D-02 DXNew= 5.0454D-01 7.7300D-02 Trust test= 9.99D-01 RLast= 2.58D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01125 0.05234 0.05299 0.05358 0.15955 Eigenvalues --- 0.16000 0.16000 0.16000 0.16069 0.16572 Eigenvalues --- 0.28278 0.34628 0.34636 0.34636 0.34636 Eigenvalues --- 0.34641 0.355211000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.12465928D-02 Quartic linear search produced a step of 0.00066. Iteration 1 RMS(Cart)= 0.00000903 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06276 0.00000 0.00000 0.00000 0.00000 2.06276 R2 2.91281 -0.00000 -0.00000 -0.00001 -0.00001 2.91281 R3 2.06214 0.00000 -0.00000 0.00000 0.00000 2.06215 R4 2.06369 0.00000 0.00000 0.00000 0.00000 2.06369 R5 2.06276 0.00000 0.00000 0.00000 0.00000 2.06276 R6 2.06214 0.00000 -0.00000 0.00000 0.00000 2.06215 R7 2.06369 0.00000 0.00000 0.00000 0.00000 2.06369 A1 1.95029 -0.00000 -0.00000 0.00002 0.00002 1.95032 A2 1.88103 -0.00051 0.00000 -0.00000 -0.00000 1.88103 A3 1.85829 0.00052 -0.00000 0.00000 -0.00000 1.85828 A4 1.95552 -0.00028 0.00000 -0.00000 0.00000 1.95552 A5 1.94462 0.00028 -0.00000 -0.00001 -0.00001 1.94461 A6 1.86908 0.00000 0.00000 -0.00001 -0.00001 1.86906 A7 1.95029 -0.00000 -0.00000 0.00002 0.00002 1.95031 A8 1.95552 -0.00028 0.00000 -0.00000 0.00000 1.95552 A9 1.94462 0.00028 -0.00000 -0.00001 -0.00001 1.94461 A10 1.88103 -0.00051 0.00000 -0.00000 -0.00000 1.88102 A11 1.85829 0.00052 -0.00000 -0.00000 -0.00000 1.85829 A12 1.86908 0.00000 0.00000 -0.00001 -0.00001 1.86906 D1 2.28638 0.00155 0.00000 0.00000 0.00000 2.28638 D2 -1.88376 0.00070 0.00000 0.00001 0.00002 -1.88374 D3 0.20995 0.00070 0.00000 -0.00001 -0.00001 0.20994 D4 -1.88375 0.00070 0.00000 0.00001 0.00002 -1.88374 D5 0.22930 -0.00015 0.00001 0.00002 0.00003 0.22933 D6 2.32300 -0.00015 0.00001 0.00000 0.00001 2.32301 D7 0.20995 0.00070 0.00000 -0.00001 -0.00001 0.20995 D8 2.32300 -0.00015 0.00001 0.00000 0.00001 2.32301 D9 -1.86648 -0.00015 0.00001 -0.00002 -0.00002 -1.86649 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000025 0.001800 YES RMS Displacement 0.000009 0.001200 YES Predicted change in Energy=-4.623611D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0916 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5414 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0912 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0921 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0916 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0912 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0921 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.7436 -DE/DX = 0.0 ! ! A2 A(1,2,5) 107.7749 -DE/DX = -0.0005 ! ! A3 A(1,2,6) 106.4719 -DE/DX = 0.0005 ! ! A4 A(3,2,5) 112.0433 -DE/DX = -0.0003 ! ! A5 A(3,2,6) 111.4183 -DE/DX = 0.0003 ! ! A6 A(5,2,6) 107.0903 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.7433 -DE/DX = 0.0 ! ! A8 A(2,3,7) 112.0432 -DE/DX = -0.0003 ! ! A9 A(2,3,8) 111.4183 -DE/DX = 0.0003 ! ! A10 A(4,3,7) 107.7749 -DE/DX = -0.0005 ! ! A11 A(4,3,8) 106.4723 -DE/DX = 0.0005 ! ! A12 A(7,3,8) 107.0903 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 130.9998 -DE/DX = 0.0016 ! ! D2 D(1,2,3,7) -107.9314 -DE/DX = 0.0007 ! ! D3 D(1,2,3,8) 12.0292 -DE/DX = 0.0007 ! ! D4 D(5,2,3,4) -107.9311 -DE/DX = 0.0007 ! ! D5 D(5,2,3,7) 13.1376 -DE/DX = -0.0002 ! ! D6 D(5,2,3,8) 133.0982 -DE/DX = -0.0001 ! ! D7 D(6,2,3,4) 12.0294 -DE/DX = 0.0007 ! ! D8 D(6,2,3,7) 133.0982 -DE/DX = -0.0001 ! ! D9 D(6,2,3,8) -106.9412 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00083027 RMS(Int)= 0.00126413 Iteration 2 RMS(Cart)= 0.00000111 RMS(Int)= 0.00126413 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126413 Iteration 1 RMS(Cart)= 0.00048749 RMS(Int)= 0.00074208 Iteration 2 RMS(Cart)= 0.00028628 RMS(Int)= 0.00082714 Iteration 3 RMS(Cart)= 0.00016811 RMS(Int)= 0.00094178 Iteration 4 RMS(Cart)= 0.00009871 RMS(Int)= 0.00102416 Iteration 5 RMS(Cart)= 0.00005796 RMS(Int)= 0.00107647 Iteration 6 RMS(Cart)= 0.00003403 RMS(Int)= 0.00110833 Iteration 7 RMS(Cart)= 0.00001998 RMS(Int)= 0.00112740 Iteration 8 RMS(Cart)= 0.00001173 RMS(Int)= 0.00113872 Iteration 9 RMS(Cart)= 0.00000689 RMS(Int)= 0.00114540 Iteration 10 RMS(Cart)= 0.00000405 RMS(Int)= 0.00114934 Iteration 11 RMS(Cart)= 0.00000238 RMS(Int)= 0.00115165 Iteration 12 RMS(Cart)= 0.00000139 RMS(Int)= 0.00115301 Iteration 13 RMS(Cart)= 0.00000082 RMS(Int)= 0.00115381 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.220911 -0.925604 0.558891 2 6 0 -0.000841 -0.000767 1.095331 3 6 0 1.430434 0.000766 1.667460 4 1 0 1.959640 0.925606 1.430533 5 1 0 -0.752999 0.114190 1.877538 6 1 0 -0.149017 0.815507 0.385166 7 1 0 1.436144 -0.114188 2.752613 8 1 0 2.027312 -0.815509 1.255120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091569 0.000000 3 C 2.194089 1.541390 0.000000 4 H 2.990241 2.194086 1.091568 0.000000 5 H 1.761567 1.091240 2.196447 2.866465 0.000000 6 H 1.751233 1.092059 2.191517 2.356129 1.756080 7 H 2.866469 2.196446 1.091240 1.761567 2.368599 8 H 2.356133 2.191516 1.092059 1.751237 2.996978 6 7 8 6 H 0.000000 7 H 2.996978 0.000000 8 H 2.855423 1.756080 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.2827083 19.6670347 19.6439988 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0586263405 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.69D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000528 0.000450 -0.001321 Rot= 1.000000 -0.000038 -0.000000 0.000094 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8545286151 A.U. after 6 cycles NFock= 6 Conv=0.30D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000551276 -0.000675373 0.001378076 2 6 0.000532336 0.000969485 -0.001303622 3 6 0.000512937 -0.000969503 -0.001311258 4 1 -0.000550561 0.000675368 0.001378502 5 1 -0.000041928 0.000168706 0.000023808 6 1 0.000080351 -0.000157188 -0.000090790 7 1 0.000013780 -0.000168681 0.000046262 8 1 0.000004361 0.000157186 -0.000120978 ------------------------------------------------------------------- Cartesian Forces: Max 0.001378502 RMS 0.000686298 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001256272 RMS 0.000374590 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 264 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01125 0.05251 0.05299 0.05341 0.15958 Eigenvalues --- 0.16000 0.16000 0.16000 0.16069 0.16572 Eigenvalues --- 0.28278 0.34628 0.34636 0.34636 0.34636 Eigenvalues --- 0.34641 0.355211000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.51070323D-06 EMin= 1.12482362D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00379673 RMS(Int)= 0.00001157 Iteration 2 RMS(Cart)= 0.00001076 RMS(Int)= 0.00000231 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000231 Iteration 1 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06277 0.00001 0.00000 0.00001 0.00001 2.06278 R2 2.91281 -0.00002 0.00000 -0.00023 -0.00023 2.91258 R3 2.06215 0.00006 0.00000 -0.00001 -0.00001 2.06214 R4 2.06369 -0.00007 0.00000 0.00005 0.00005 2.06374 R5 2.06277 0.00001 0.00000 0.00001 0.00001 2.06278 R6 2.06215 0.00006 0.00000 -0.00001 -0.00001 2.06214 R7 2.06369 -0.00007 0.00000 0.00005 0.00005 2.06374 A1 1.95030 -0.00000 0.00000 -0.00005 -0.00005 1.95025 A2 1.87817 -0.00038 0.00000 0.00336 0.00336 1.88153 A3 1.86122 0.00039 0.00000 -0.00330 -0.00330 1.85791 A4 1.95397 -0.00019 0.00000 0.00172 0.00171 1.95568 A5 1.94617 0.00018 0.00000 -0.00185 -0.00185 1.94432 A6 1.86907 0.00001 0.00000 0.00005 0.00005 1.86913 A7 1.95030 -0.00000 0.00000 -0.00005 -0.00005 1.95024 A8 1.95396 -0.00019 0.00000 0.00172 0.00171 1.95568 A9 1.94617 0.00018 0.00000 -0.00185 -0.00185 1.94432 A10 1.87817 -0.00038 0.00000 0.00336 0.00336 1.88153 A11 1.86122 0.00039 0.00000 -0.00330 -0.00330 1.85792 A12 1.86907 0.00001 0.00000 0.00005 0.00005 1.86913 D1 2.29510 0.00126 0.00000 0.00000 0.00000 2.29511 D2 -1.87981 0.00062 0.00000 0.00551 0.00551 -1.87430 D3 0.21390 0.00064 0.00000 0.00547 0.00547 0.21937 D4 -1.87981 0.00062 0.00000 0.00551 0.00551 -1.87430 D5 0.22846 -0.00001 0.00000 0.01102 0.01102 0.23948 D6 2.32217 0.00000 0.00000 0.01098 0.01098 2.33315 D7 0.21390 0.00064 0.00000 0.00547 0.00547 0.21938 D8 2.32217 0.00000 0.00000 0.01098 0.01098 2.33315 D9 -1.86730 0.00002 0.00000 0.01095 0.01095 -1.85636 Item Value Threshold Converged? Maximum Force 0.000133 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.008700 0.001800 NO RMS Displacement 0.003798 0.001200 NO Predicted change in Energy=-3.763282D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.220770 -0.926474 0.560628 2 6 0 -0.001368 -0.001321 1.096811 3 6 0 1.429795 0.001321 1.668895 4 1 0 1.958340 0.926476 1.431693 5 1 0 -0.754718 0.118794 1.877087 6 1 0 -0.146521 0.811958 0.382557 7 1 0 1.437700 -0.118792 2.753472 8 1 0 2.027303 -0.811960 1.251510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091576 0.000000 3 C 2.193952 1.541270 0.000000 4 H 2.990100 2.193948 1.091576 0.000000 5 H 1.763732 1.091236 2.197554 2.865556 0.000000 6 H 1.749105 1.092086 2.190108 2.354622 1.756133 7 H 2.865560 2.197553 1.091236 1.763732 2.373013 8 H 2.354626 2.190108 1.092086 1.749109 2.999548 6 7 8 6 H 0.000000 7 H 2.999548 0.000000 8 H 2.849158 1.756133 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.2783980 19.6747737 19.6419688 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0601049850 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.69D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000612 -0.000514 0.001530 Rot= 1.000000 0.000043 0.000000 -0.000107 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8545323735 A.U. after 6 cycles NFock= 6 Conv=0.49D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000690054 -0.000836618 0.001725041 2 6 0.000692178 0.001270928 -0.001725138 3 6 0.000687673 -0.001270918 -0.001726807 4 1 -0.000689189 0.000836597 0.001725521 5 1 -0.000000814 0.000000482 -0.000000466 6 1 -0.000000395 0.000000546 0.000000610 7 1 0.000000722 -0.000000447 0.000000323 8 1 -0.000000121 -0.000000570 0.000000916 ------------------------------------------------------------------- Cartesian Forces: Max 0.001726807 RMS 0.000876656 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001611529 RMS 0.000473998 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 264 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.76D-06 DEPred=-3.76D-06 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 2.57D-02 DXNew= 5.0454D-01 7.7092D-02 Trust test= 9.99D-01 RLast= 2.57D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01126 0.05233 0.05300 0.05361 0.15955 Eigenvalues --- 0.16000 0.16000 0.16000 0.16069 0.16570 Eigenvalues --- 0.28277 0.34628 0.34636 0.34636 0.34636 Eigenvalues --- 0.34641 0.355211000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.12635570D-02 Quartic linear search produced a step of 0.00062. Iteration 1 RMS(Cart)= 0.00000925 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06278 0.00000 0.00000 0.00000 0.00000 2.06278 R2 2.91258 -0.00000 -0.00000 -0.00001 -0.00001 2.91257 R3 2.06214 0.00000 -0.00000 0.00000 0.00000 2.06214 R4 2.06374 0.00000 0.00000 0.00000 0.00000 2.06374 R5 2.06278 0.00000 0.00000 0.00000 0.00000 2.06278 R6 2.06214 0.00000 -0.00000 0.00000 0.00000 2.06214 R7 2.06374 0.00000 0.00000 0.00000 0.00000 2.06374 A1 1.95025 -0.00000 -0.00000 0.00002 0.00002 1.95027 A2 1.88153 -0.00053 0.00000 -0.00000 -0.00000 1.88153 A3 1.85791 0.00054 -0.00000 -0.00000 -0.00000 1.85791 A4 1.95568 -0.00029 0.00000 -0.00000 0.00000 1.95568 A5 1.94432 0.00029 -0.00000 -0.00001 -0.00001 1.94432 A6 1.86913 0.00000 0.00000 -0.00001 -0.00001 1.86911 A7 1.95024 -0.00000 -0.00000 0.00002 0.00002 1.95027 A8 1.95568 -0.00029 0.00000 -0.00000 0.00000 1.95568 A9 1.94432 0.00029 -0.00000 -0.00001 -0.00001 1.94432 A10 1.88153 -0.00053 0.00000 -0.00000 -0.00000 1.88153 A11 1.85792 0.00054 -0.00000 -0.00000 -0.00000 1.85792 A12 1.86913 0.00000 0.00000 -0.00001 -0.00001 1.86911 D1 2.29511 0.00161 0.00000 0.00000 0.00000 2.29511 D2 -1.87430 0.00073 0.00000 0.00001 0.00002 -1.87429 D3 0.21937 0.00073 0.00000 -0.00001 -0.00001 0.21936 D4 -1.87430 0.00073 0.00000 0.00001 0.00002 -1.87428 D5 0.23948 -0.00016 0.00001 0.00002 0.00003 0.23951 D6 2.33315 -0.00016 0.00001 0.00000 0.00001 2.33316 D7 0.21938 0.00073 0.00000 -0.00001 -0.00001 0.21937 D8 2.33315 -0.00016 0.00001 0.00000 0.00001 2.33316 D9 -1.85636 -0.00015 0.00001 -0.00002 -0.00002 -1.85637 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000026 0.001800 YES RMS Displacement 0.000009 0.001200 YES Predicted change in Energy=-4.799334D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0916 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5413 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0912 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0921 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0916 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0912 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0921 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.741 -DE/DX = 0.0 ! ! A2 A(1,2,5) 107.8038 -DE/DX = -0.0005 ! ! A3 A(1,2,6) 106.4507 -DE/DX = 0.0005 ! ! A4 A(3,2,5) 112.0522 -DE/DX = -0.0003 ! ! A5 A(3,2,6) 111.4016 -DE/DX = 0.0003 ! ! A6 A(5,2,6) 107.0931 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.7408 -DE/DX = 0.0 ! ! A8 A(2,3,7) 112.0521 -DE/DX = -0.0003 ! ! A9 A(2,3,8) 111.4016 -DE/DX = 0.0003 ! ! A10 A(4,3,7) 107.8038 -DE/DX = -0.0005 ! ! A11 A(4,3,8) 106.451 -DE/DX = 0.0005 ! ! A12 A(7,3,8) 107.0931 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 131.4998 -DE/DX = 0.0016 ! ! D2 D(1,2,3,7) -107.3896 -DE/DX = 0.0007 ! ! D3 D(1,2,3,8) 12.5691 -DE/DX = 0.0007 ! ! D4 D(5,2,3,4) -107.3894 -DE/DX = 0.0007 ! ! D5 D(5,2,3,7) 13.7211 -DE/DX = -0.0002 ! ! D6 D(5,2,3,8) 133.6798 -DE/DX = -0.0002 ! ! D7 D(6,2,3,4) 12.5693 -DE/DX = 0.0007 ! ! D8 D(6,2,3,7) 133.6799 -DE/DX = -0.0002 ! ! D9 D(6,2,3,8) -106.3614 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00083083 RMS(Int)= 0.00126414 Iteration 2 RMS(Cart)= 0.00000111 RMS(Int)= 0.00126414 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126414 Iteration 1 RMS(Cart)= 0.00048784 RMS(Int)= 0.00074210 Iteration 2 RMS(Cart)= 0.00028648 RMS(Int)= 0.00082717 Iteration 3 RMS(Cart)= 0.00016823 RMS(Int)= 0.00094181 Iteration 4 RMS(Cart)= 0.00009879 RMS(Int)= 0.00102420 Iteration 5 RMS(Cart)= 0.00005801 RMS(Int)= 0.00107651 Iteration 6 RMS(Cart)= 0.00003406 RMS(Int)= 0.00110838 Iteration 7 RMS(Cart)= 0.00002000 RMS(Int)= 0.00112745 Iteration 8 RMS(Cart)= 0.00001174 RMS(Int)= 0.00113877 Iteration 9 RMS(Cart)= 0.00000690 RMS(Int)= 0.00114545 Iteration 10 RMS(Cart)= 0.00000405 RMS(Int)= 0.00114939 Iteration 11 RMS(Cart)= 0.00000238 RMS(Int)= 0.00115171 Iteration 12 RMS(Cart)= 0.00000140 RMS(Int)= 0.00115307 Iteration 13 RMS(Cart)= 0.00000082 RMS(Int)= 0.00115387 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.222304 -0.927548 0.562900 2 6 0 -0.000863 -0.000840 1.095551 3 6 0 1.430298 0.000840 1.667634 4 1 0 1.957885 0.927550 1.434397 5 1 0 -0.752934 0.119187 1.877075 6 1 0 -0.147280 0.812440 0.381555 7 1 0 1.436416 -0.119186 2.752232 8 1 0 2.028543 -0.812442 1.251307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091577 0.000000 3 C 2.193954 1.541267 0.000000 4 H 2.992344 2.193951 1.091577 0.000000 5 H 1.761896 1.091236 2.196445 2.863207 0.000000 6 H 1.751021 1.092086 2.191220 2.356574 1.756130 7 H 2.863211 2.196445 1.091236 1.761896 2.369804 8 H 2.356579 2.191220 1.092086 1.751025 2.999355 6 7 8 6 H 0.000000 7 H 2.999354 0.000000 8 H 2.851476 1.756131 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.2773563 19.6704114 19.6463693 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0600356608 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.69D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000529 0.000446 -0.001323 Rot= 1.000000 -0.000037 -0.000000 0.000093 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8545633104 A.U. after 6 cycles NFock= 6 Conv=0.30D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000577434 -0.000699569 0.001444721 2 6 0.000559241 0.001008046 -0.001370131 3 6 0.000539291 -0.001008064 -0.001377988 4 1 -0.000577549 0.000699562 0.001444808 5 1 -0.000041386 0.000168718 0.000023210 6 1 0.000079782 -0.000157691 -0.000090035 7 1 0.000013802 -0.000168692 0.000045456 8 1 0.000004253 0.000157690 -0.000120041 ------------------------------------------------------------------- Cartesian Forces: Max 0.001444808 RMS 0.000718000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001315944 RMS 0.000391905 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 265 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01127 0.05249 0.05300 0.05344 0.15958 Eigenvalues --- 0.16000 0.16000 0.16000 0.16069 0.16570 Eigenvalues --- 0.28277 0.34628 0.34636 0.34636 0.34636 Eigenvalues --- 0.34641 0.355211000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.48003264D-06 EMin= 1.12652351D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00378755 RMS(Int)= 0.00001151 Iteration 2 RMS(Cart)= 0.00001070 RMS(Int)= 0.00000230 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000230 Iteration 1 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06278 0.00001 0.00000 0.00001 0.00001 2.06280 R2 2.91257 -0.00002 0.00000 -0.00024 -0.00024 2.91234 R3 2.06214 0.00006 0.00000 -0.00001 -0.00001 2.06213 R4 2.06374 -0.00007 0.00000 0.00005 0.00005 2.06379 R5 2.06278 0.00001 0.00000 0.00001 0.00001 2.06280 R6 2.06214 0.00006 0.00000 -0.00001 -0.00001 2.06213 R7 2.06374 -0.00007 0.00000 0.00005 0.00005 2.06379 A1 1.95026 -0.00001 0.00000 -0.00005 -0.00005 1.95020 A2 1.87868 -0.00040 0.00000 0.00335 0.00335 1.88203 A3 1.86085 0.00041 0.00000 -0.00329 -0.00329 1.85756 A4 1.95412 -0.00020 0.00000 0.00171 0.00171 1.95583 A5 1.94588 0.00019 0.00000 -0.00185 -0.00185 1.94403 A6 1.86912 0.00001 0.00000 0.00006 0.00006 1.86918 A7 1.95025 -0.00001 0.00000 -0.00005 -0.00005 1.95020 A8 1.95412 -0.00020 0.00000 0.00171 0.00171 1.95583 A9 1.94588 0.00019 0.00000 -0.00185 -0.00185 1.94403 A10 1.87868 -0.00040 0.00000 0.00335 0.00335 1.88203 A11 1.86085 0.00041 0.00000 -0.00329 -0.00329 1.85756 A12 1.86912 0.00001 0.00000 0.00006 0.00006 1.86918 D1 2.30383 0.00132 0.00000 0.00000 0.00000 2.30383 D2 -1.87036 0.00065 0.00000 0.00549 0.00550 -1.86486 D3 0.22332 0.00066 0.00000 0.00546 0.00546 0.22878 D4 -1.87035 0.00065 0.00000 0.00549 0.00550 -1.86486 D5 0.23864 -0.00001 0.00000 0.01099 0.01099 0.24963 D6 2.33232 -0.00000 0.00000 0.01095 0.01095 2.34327 D7 0.22333 0.00066 0.00000 0.00546 0.00546 0.22878 D8 2.33232 -0.00000 0.00000 0.01095 0.01095 2.34327 D9 -1.85718 0.00001 0.00000 0.01092 0.01092 -1.84627 Item Value Threshold Converged? Maximum Force 0.000133 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.008679 0.001800 NO RMS Displacement 0.003789 0.001200 NO Predicted change in Energy=-3.748228D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.222166 -0.928407 0.564634 2 6 0 -0.001387 -0.001387 1.097031 3 6 0 1.429657 0.001387 1.669068 4 1 0 1.956590 0.928410 1.435557 5 1 0 -0.754639 0.123780 1.876604 6 1 0 -0.144783 0.808886 0.378975 7 1 0 1.437976 -0.123778 2.753067 8 1 0 2.028513 -0.808888 1.247717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091585 0.000000 3 C 2.193812 1.541143 0.000000 4 H 2.992198 2.193808 1.091584 0.000000 5 H 1.764055 1.091233 2.197544 2.862291 0.000000 6 H 1.748899 1.092113 2.189808 2.355084 1.756186 7 H 2.862295 2.197543 1.091233 1.764055 2.374243 8 H 2.355088 2.189808 1.092113 1.748903 3.001883 6 7 8 6 H 0.000000 7 H 3.001883 0.000000 8 H 2.845193 1.756186 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.2728970 19.6781973 19.6445010 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0615686807 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.69D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000611 -0.000507 0.001530 Rot= 1.000000 0.000042 0.000000 -0.000106 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8545670535 A.U. after 6 cycles NFock= 6 Conv=0.49D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000716319 -0.000858418 0.001790894 2 6 0.000718397 0.001304113 -0.001791013 3 6 0.000714088 -0.001304105 -0.001792605 4 1 -0.000715554 0.000858398 0.001791329 5 1 -0.000000828 0.000000486 -0.000000498 6 1 -0.000000433 0.000000558 0.000000630 7 1 0.000000757 -0.000000448 0.000000309 8 1 -0.000000108 -0.000000583 0.000000955 ------------------------------------------------------------------- Cartesian Forces: Max 0.001792605 RMS 0.000907460 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001669754 RMS 0.000491132 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 265 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.74D-06 DEPred=-3.75D-06 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 2.56D-02 DXNew= 5.0454D-01 7.6877D-02 Trust test= 9.99D-01 RLast= 2.56D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01128 0.05231 0.05301 0.05364 0.15954 Eigenvalues --- 0.16000 0.16000 0.16000 0.16069 0.16568 Eigenvalues --- 0.28275 0.34628 0.34636 0.34636 0.34636 Eigenvalues --- 0.34641 0.355201000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.12813928D-02 Quartic linear search produced a step of 0.00059. Iteration 1 RMS(Cart)= 0.00000947 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06280 0.00000 0.00000 0.00000 0.00000 2.06280 R2 2.91234 -0.00000 -0.00000 -0.00001 -0.00001 2.91233 R3 2.06213 0.00000 -0.00000 0.00000 0.00000 2.06213 R4 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R5 2.06280 0.00000 0.00000 0.00000 0.00000 2.06280 R6 2.06213 0.00000 -0.00000 0.00000 0.00000 2.06213 R7 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 A1 1.95020 -0.00000 -0.00000 0.00003 0.00003 1.95023 A2 1.88203 -0.00055 0.00000 -0.00000 -0.00000 1.88202 A3 1.85756 0.00056 -0.00000 -0.00000 -0.00000 1.85755 A4 1.95583 -0.00030 0.00000 -0.00000 0.00000 1.95583 A5 1.94403 0.00030 -0.00000 -0.00001 -0.00001 1.94403 A6 1.86918 0.00000 0.00000 -0.00002 -0.00001 1.86916 A7 1.95020 -0.00000 -0.00000 0.00003 0.00003 1.95022 A8 1.95583 -0.00030 0.00000 -0.00000 0.00000 1.95583 A9 1.94403 0.00030 -0.00000 -0.00001 -0.00001 1.94403 A10 1.88203 -0.00055 0.00000 -0.00000 -0.00000 1.88202 A11 1.85756 0.00056 -0.00000 -0.00000 -0.00000 1.85756 A12 1.86918 0.00000 0.00000 -0.00002 -0.00001 1.86916 D1 2.30383 0.00167 0.00000 0.00000 0.00000 2.30383 D2 -1.86486 0.00075 0.00000 0.00001 0.00002 -1.86485 D3 0.22878 0.00076 0.00000 -0.00001 -0.00001 0.22877 D4 -1.86486 0.00075 0.00000 0.00001 0.00002 -1.86484 D5 0.24963 -0.00017 0.00001 0.00003 0.00003 0.24966 D6 2.34327 -0.00016 0.00001 0.00000 0.00001 2.34328 D7 0.22878 0.00076 0.00000 -0.00001 -0.00001 0.22878 D8 2.34327 -0.00016 0.00001 0.00000 0.00001 2.34328 D9 -1.84627 -0.00016 0.00001 -0.00002 -0.00002 -1.84629 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000027 0.001800 YES RMS Displacement 0.000010 0.001200 YES Predicted change in Energy=-4.970955D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0916 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5411 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0912 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0921 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0916 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0912 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0921 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.7383 -DE/DX = 0.0 ! ! A2 A(1,2,5) 107.8321 -DE/DX = -0.0005 ! ! A3 A(1,2,6) 106.4301 -DE/DX = 0.0006 ! ! A4 A(3,2,5) 112.0607 -DE/DX = -0.0003 ! ! A5 A(3,2,6) 111.385 -DE/DX = 0.0003 ! ! A6 A(5,2,6) 107.0961 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.738 -DE/DX = 0.0 ! ! A8 A(2,3,7) 112.0607 -DE/DX = -0.0003 ! ! A9 A(2,3,8) 111.385 -DE/DX = 0.0003 ! ! A10 A(4,3,7) 107.8322 -DE/DX = -0.0005 ! ! A11 A(4,3,8) 106.4305 -DE/DX = 0.0006 ! ! A12 A(7,3,8) 107.0961 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 131.9998 -DE/DX = 0.0017 ! ! D2 D(1,2,3,7) -106.8488 -DE/DX = 0.0008 ! ! D3 D(1,2,3,8) 13.1081 -DE/DX = 0.0008 ! ! D4 D(5,2,3,4) -106.8486 -DE/DX = 0.0008 ! ! D5 D(5,2,3,7) 14.3028 -DE/DX = -0.0002 ! ! D6 D(5,2,3,8) 134.2597 -DE/DX = -0.0002 ! ! D7 D(6,2,3,4) 13.1084 -DE/DX = 0.0008 ! ! D8 D(6,2,3,7) 134.2597 -DE/DX = -0.0002 ! ! D9 D(6,2,3,8) -105.7834 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00083139 RMS(Int)= 0.00126415 Iteration 2 RMS(Cart)= 0.00000111 RMS(Int)= 0.00126415 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126415 Iteration 1 RMS(Cart)= 0.00048818 RMS(Int)= 0.00074213 Iteration 2 RMS(Cart)= 0.00028669 RMS(Int)= 0.00082720 Iteration 3 RMS(Cart)= 0.00016835 RMS(Int)= 0.00094184 Iteration 4 RMS(Cart)= 0.00009886 RMS(Int)= 0.00102424 Iteration 5 RMS(Cart)= 0.00005805 RMS(Int)= 0.00107656 Iteration 6 RMS(Cart)= 0.00003409 RMS(Int)= 0.00110843 Iteration 7 RMS(Cart)= 0.00002002 RMS(Int)= 0.00112750 Iteration 8 RMS(Cart)= 0.00001175 RMS(Int)= 0.00113882 Iteration 9 RMS(Cart)= 0.00000690 RMS(Int)= 0.00114551 Iteration 10 RMS(Cart)= 0.00000405 RMS(Int)= 0.00114945 Iteration 11 RMS(Cart)= 0.00000238 RMS(Int)= 0.00115176 Iteration 12 RMS(Cart)= 0.00000140 RMS(Int)= 0.00115313 Iteration 13 RMS(Cart)= 0.00000082 RMS(Int)= 0.00115393 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.223697 -0.929472 0.566913 2 6 0 -0.000881 -0.000911 1.095768 3 6 0 1.430161 0.000911 1.667804 4 1 0 1.956128 0.929474 1.438264 5 1 0 -0.752852 0.124169 1.876591 6 1 0 -0.145548 0.809364 0.377969 7 1 0 1.436690 -0.124168 2.751826 8 1 0 2.029760 -0.809367 1.247515 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091586 0.000000 3 C 2.193814 1.541140 0.000000 4 H 2.994423 2.193810 1.091586 0.000000 5 H 1.762221 1.091233 2.196436 2.859933 0.000000 6 H 1.750817 1.092113 2.190920 2.357052 1.756184 7 H 2.859937 2.196436 1.091233 1.762221 2.371034 8 H 2.357056 2.190920 1.092113 1.750821 3.001692 6 7 8 6 H 0.000000 7 H 3.001692 0.000000 8 H 2.847519 1.756184 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.2718145 19.6738646 19.6488662 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0614946497 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.69D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000530 0.000441 -0.001326 Rot= 1.000000 -0.000037 -0.000000 0.000092 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8545992224 A.U. after 6 cycles NFock= 6 Conv=0.30D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000603093 -0.000722444 0.001510098 2 6 0.000585635 0.001044575 -0.001435393 3 6 0.000565157 -0.001044592 -0.001443461 4 1 -0.000604025 0.000722434 0.001509851 5 1 -0.000040847 0.000168726 0.000022618 6 1 0.000079209 -0.000158183 -0.000089273 7 1 0.000013823 -0.000168698 0.000044655 8 1 0.000004142 0.000158182 -0.000119095 ------------------------------------------------------------------- Cartesian Forces: Max 0.001510098 RMS 0.000748912 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001374233 RMS 0.000408840 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 266 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01128 0.05248 0.05301 0.05347 0.15957 Eigenvalues --- 0.16000 0.16000 0.16000 0.16069 0.16568 Eigenvalues --- 0.28275 0.34628 0.34636 0.34636 0.34636 Eigenvalues --- 0.34641 0.355201000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.44845336D-06 EMin= 1.12831044D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00377799 RMS(Int)= 0.00001146 Iteration 2 RMS(Cart)= 0.00001064 RMS(Int)= 0.00000229 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000229 Iteration 1 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06280 0.00001 0.00000 0.00001 0.00001 2.06281 R2 2.91233 -0.00002 0.00000 -0.00024 -0.00024 2.91209 R3 2.06213 0.00006 0.00000 -0.00001 -0.00001 2.06213 R4 2.06379 -0.00007 0.00000 0.00005 0.00005 2.06384 R5 2.06280 0.00001 0.00000 0.00001 0.00001 2.06281 R6 2.06213 0.00006 0.00000 -0.00001 -0.00001 2.06213 R7 2.06380 -0.00007 0.00000 0.00005 0.00005 2.06385 A1 1.95021 -0.00001 0.00000 -0.00005 -0.00006 1.95015 A2 1.87917 -0.00042 0.00000 0.00334 0.00334 1.88251 A3 1.86049 0.00043 0.00000 -0.00328 -0.00328 1.85721 A4 1.95427 -0.00021 0.00000 0.00170 0.00170 1.95597 A5 1.94559 0.00020 0.00000 -0.00185 -0.00185 1.94375 A6 1.86918 0.00001 0.00000 0.00006 0.00006 1.86923 A7 1.95020 -0.00001 0.00000 -0.00005 -0.00006 1.95015 A8 1.95427 -0.00021 0.00000 0.00170 0.00170 1.95597 A9 1.94559 0.00020 0.00000 -0.00185 -0.00185 1.94375 A10 1.87917 -0.00042 0.00000 0.00335 0.00334 1.88251 A11 1.86050 0.00043 0.00000 -0.00328 -0.00328 1.85722 A12 1.86918 0.00001 0.00000 0.00006 0.00006 1.86923 D1 2.31256 0.00137 0.00000 0.00000 0.00000 2.31256 D2 -1.86092 0.00068 0.00000 0.00548 0.00548 -1.85544 D3 0.23273 0.00069 0.00000 0.00544 0.00544 0.23817 D4 -1.86092 0.00068 0.00000 0.00548 0.00548 -1.85544 D5 0.24879 -0.00002 0.00000 0.01095 0.01096 0.25975 D6 2.34244 -0.00001 0.00000 0.01092 0.01092 2.35336 D7 0.23273 0.00069 0.00000 0.00544 0.00544 0.23818 D8 2.34244 -0.00001 0.00000 0.01092 0.01092 2.35336 D9 -1.84710 0.00000 0.00000 0.01089 0.01088 -1.83621 Item Value Threshold Converged? Maximum Force 0.000133 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.008657 0.001800 NO RMS Displacement 0.003779 0.001200 NO Predicted change in Energy=-3.732713D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.223562 -0.930320 0.568644 2 6 0 -0.001403 -0.001450 1.097248 3 6 0 1.429519 0.001450 1.669236 4 1 0 1.954837 0.930323 1.439425 5 1 0 -0.754543 0.128750 1.876101 6 1 0 -0.143050 0.805806 0.375416 7 1 0 1.438253 -0.128748 2.752636 8 1 0 2.029711 -0.805808 1.243944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091594 0.000000 3 C 2.193667 1.541011 0.000000 4 H 2.994273 2.193663 1.091593 0.000000 5 H 1.764373 1.091230 2.197527 2.859011 0.000000 6 H 1.748701 1.092140 2.189505 2.355578 1.756241 7 H 2.859015 2.197527 1.091230 1.764374 2.375495 8 H 2.355582 2.189505 1.092140 1.748705 3.004179 6 7 8 6 H 0.000000 7 H 3.004179 0.000000 8 H 2.841220 1.756241 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.2672109 19.6816939 19.6471571 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0630804192 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.69D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000611 -0.000500 0.001529 Rot= 1.000000 0.000042 0.000000 -0.000104 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8546029498 A.U. after 6 cycles NFock= 6 Conv=0.49D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000742056 -0.000878890 0.001855423 2 6 0.000744086 0.001335274 -0.001855564 3 6 0.000739976 -0.001335268 -0.001857079 4 1 -0.000741389 0.000878869 0.001855813 5 1 -0.000000842 0.000000490 -0.000000528 6 1 -0.000000470 0.000000570 0.000000648 7 1 0.000000791 -0.000000449 0.000000295 8 1 -0.000000095 -0.000000596 0.000000992 ------------------------------------------------------------------- Cartesian Forces: Max 0.001857079 RMS 0.000937434 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001726551 RMS 0.000507846 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 266 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.73D-06 DEPred=-3.73D-06 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 2.56D-02 DXNew= 5.0454D-01 7.6654D-02 Trust test= 9.99D-01 RLast= 2.56D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01130 0.05229 0.05302 0.05367 0.15954 Eigenvalues --- 0.16000 0.16000 0.16000 0.16069 0.16567 Eigenvalues --- 0.28274 0.34628 0.34636 0.34636 0.34636 Eigenvalues --- 0.34641 0.355191000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13000931D-02 Quartic linear search produced a step of 0.00055. Iteration 1 RMS(Cart)= 0.00000969 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06281 0.00000 0.00000 0.00000 0.00000 2.06281 R2 2.91209 -0.00000 -0.00000 -0.00001 -0.00001 2.91208 R3 2.06213 0.00000 -0.00000 0.00000 0.00000 2.06213 R4 2.06384 0.00000 0.00000 0.00000 0.00000 2.06385 R5 2.06281 0.00000 0.00000 0.00000 0.00000 2.06281 R6 2.06213 0.00000 -0.00000 0.00000 0.00000 2.06213 R7 2.06385 0.00000 0.00000 0.00000 0.00000 2.06385 A1 1.95015 -0.00000 -0.00000 0.00003 0.00003 1.95018 A2 1.88251 -0.00056 0.00000 -0.00000 -0.00000 1.88251 A3 1.85721 0.00058 -0.00000 -0.00000 -0.00000 1.85721 A4 1.95597 -0.00031 0.00000 0.00000 0.00000 1.95597 A5 1.94375 0.00031 -0.00000 -0.00001 -0.00001 1.94374 A6 1.86923 0.00000 0.00000 -0.00002 -0.00002 1.86922 A7 1.95015 -0.00000 -0.00000 0.00003 0.00003 1.95017 A8 1.95597 -0.00031 0.00000 -0.00000 0.00000 1.95597 A9 1.94375 0.00031 -0.00000 -0.00001 -0.00001 1.94374 A10 1.88251 -0.00056 0.00000 -0.00000 -0.00000 1.88251 A11 1.85722 0.00058 -0.00000 -0.00000 -0.00000 1.85721 A12 1.86923 0.00000 0.00000 -0.00002 -0.00002 1.86922 D1 2.31256 0.00173 0.00000 0.00000 0.00000 2.31256 D2 -1.85544 0.00078 0.00000 0.00001 0.00002 -1.85542 D3 0.23817 0.00078 0.00000 -0.00001 -0.00001 0.23816 D4 -1.85544 0.00078 0.00000 0.00001 0.00002 -1.85542 D5 0.25975 -0.00017 0.00001 0.00003 0.00003 0.25978 D6 2.35336 -0.00017 0.00001 0.00000 0.00001 2.35337 D7 0.23818 0.00078 0.00000 -0.00001 -0.00001 0.23817 D8 2.35336 -0.00017 0.00001 0.00000 0.00001 2.35337 D9 -1.83621 -0.00016 0.00001 -0.00002 -0.00002 -1.83623 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000027 0.001800 YES RMS Displacement 0.000010 0.001200 YES Predicted change in Energy=-5.138347D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0916 -DE/DX = 0.0 ! ! R2 R(2,3) 1.541 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0912 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0921 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0916 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0912 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0921 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.7355 -DE/DX = 0.0 ! ! A2 A(1,2,5) 107.86 -DE/DX = -0.0006 ! ! A3 A(1,2,6) 106.4103 -DE/DX = 0.0006 ! ! A4 A(3,2,5) 112.069 -DE/DX = -0.0003 ! ! A5 A(3,2,6) 111.3685 -DE/DX = 0.0003 ! ! A6 A(5,2,6) 107.0992 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.7352 -DE/DX = 0.0 ! ! A8 A(2,3,7) 112.0689 -DE/DX = -0.0003 ! ! A9 A(2,3,8) 111.3684 -DE/DX = 0.0003 ! ! A10 A(4,3,7) 107.8601 -DE/DX = -0.0006 ! ! A11 A(4,3,8) 106.4106 -DE/DX = 0.0006 ! ! A12 A(7,3,8) 107.0992 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 132.4998 -DE/DX = 0.0017 ! ! D2 D(1,2,3,7) -106.3089 -DE/DX = 0.0008 ! ! D3 D(1,2,3,8) 13.6462 -DE/DX = 0.0008 ! ! D4 D(5,2,3,4) -106.3087 -DE/DX = 0.0008 ! ! D5 D(5,2,3,7) 14.8826 -DE/DX = -0.0002 ! ! D6 D(5,2,3,8) 134.8377 -DE/DX = -0.0002 ! ! D7 D(6,2,3,4) 13.6465 -DE/DX = 0.0008 ! ! D8 D(6,2,3,7) 134.8378 -DE/DX = -0.0002 ! ! D9 D(6,2,3,8) -105.2072 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00083195 RMS(Int)= 0.00126417 Iteration 2 RMS(Cart)= 0.00000111 RMS(Int)= 0.00126417 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126417 Iteration 1 RMS(Cart)= 0.00048851 RMS(Int)= 0.00074215 Iteration 2 RMS(Cart)= 0.00028689 RMS(Int)= 0.00082723 Iteration 3 RMS(Cart)= 0.00016848 RMS(Int)= 0.00094188 Iteration 4 RMS(Cart)= 0.00009894 RMS(Int)= 0.00102428 Iteration 5 RMS(Cart)= 0.00005810 RMS(Int)= 0.00107660 Iteration 6 RMS(Cart)= 0.00003412 RMS(Int)= 0.00110848 Iteration 7 RMS(Cart)= 0.00002003 RMS(Int)= 0.00112756 Iteration 8 RMS(Cart)= 0.00001176 RMS(Int)= 0.00113888 Iteration 9 RMS(Cart)= 0.00000691 RMS(Int)= 0.00114557 Iteration 10 RMS(Cart)= 0.00000406 RMS(Int)= 0.00114951 Iteration 11 RMS(Cart)= 0.00000238 RMS(Int)= 0.00115182 Iteration 12 RMS(Cart)= 0.00000140 RMS(Int)= 0.00115319 Iteration 13 RMS(Cart)= 0.00000082 RMS(Int)= 0.00115399 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.225090 -0.931375 0.570930 2 6 0 -0.000896 -0.000979 1.095983 3 6 0 1.430024 0.000979 1.667971 4 1 0 1.954368 0.931377 1.442135 5 1 0 -0.752755 0.129135 1.876088 6 1 0 -0.143821 0.806280 0.374406 7 1 0 1.436966 -0.129134 2.751394 8 1 0 2.030965 -0.806282 1.243744 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091595 0.000000 3 C 2.193669 1.541008 0.000000 4 H 2.996478 2.193665 1.091595 0.000000 5 H 1.762540 1.091231 2.196420 2.856645 0.000000 6 H 1.750621 1.092140 2.190618 2.357561 1.756239 7 H 2.856649 2.196419 1.091231 1.762541 2.372286 8 H 2.357565 2.190618 1.092140 1.750625 3.003991 6 7 8 6 H 0.000000 7 H 3.003991 0.000000 8 H 2.843555 1.756239 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.2660882 19.6773910 19.6514867 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0630017395 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.69D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000531 0.000437 -0.001329 Rot= 1.000000 -0.000036 -0.000000 0.000091 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8546363208 A.U. after 6 cycles NFock= 6 Conv=0.30D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000628230 -0.000743995 0.001574150 2 6 0.000611493 0.001079066 -0.001499347 3 6 0.000590508 -0.001079083 -0.001507619 4 1 -0.000629965 0.000743983 0.001573572 5 1 -0.000040309 0.000168730 0.000022031 6 1 0.000078631 -0.000158664 -0.000088503 7 1 0.000013843 -0.000168700 0.000043859 8 1 0.000004029 0.000158663 -0.000118142 ------------------------------------------------------------------- Cartesian Forces: Max 0.001574150 RMS 0.000779009 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001431094 RMS 0.000425378 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 267 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01130 0.05246 0.05301 0.05350 0.15957 Eigenvalues --- 0.16000 0.16000 0.16000 0.16069 0.16567 Eigenvalues --- 0.28274 0.34628 0.34636 0.34636 0.34636 Eigenvalues --- 0.34641 0.355191000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.41600015D-06 EMin= 1.13018373D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00376806 RMS(Int)= 0.00001139 Iteration 2 RMS(Cart)= 0.00001058 RMS(Int)= 0.00000227 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000227 Iteration 1 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06282 0.00001 0.00000 0.00002 0.00002 2.06283 R2 2.91208 -0.00002 0.00000 -0.00025 -0.00025 2.91183 R3 2.06213 0.00006 0.00000 -0.00000 -0.00000 2.06212 R4 2.06385 -0.00007 0.00000 0.00005 0.00005 2.06390 R5 2.06281 0.00001 0.00000 0.00002 0.00002 2.06283 R6 2.06213 0.00006 0.00000 -0.00000 -0.00000 2.06212 R7 2.06385 -0.00007 0.00000 0.00005 0.00005 2.06390 A1 1.95016 -0.00001 0.00000 -0.00005 -0.00006 1.95010 A2 1.87966 -0.00044 0.00000 0.00333 0.00333 1.88299 A3 1.86015 0.00045 0.00000 -0.00327 -0.00327 1.85688 A4 1.95441 -0.00022 0.00000 0.00170 0.00170 1.95611 A5 1.94531 0.00022 0.00000 -0.00184 -0.00185 1.94346 A6 1.86923 0.00001 0.00000 0.00006 0.00006 1.86929 A7 1.95015 -0.00001 0.00000 -0.00005 -0.00006 1.95010 A8 1.95441 -0.00022 0.00000 0.00170 0.00170 1.95611 A9 1.94530 0.00022 0.00000 -0.00184 -0.00185 1.94346 A10 1.87966 -0.00044 0.00000 0.00334 0.00333 1.88299 A11 1.86015 0.00045 0.00000 -0.00327 -0.00327 1.85688 A12 1.86923 0.00001 0.00000 0.00006 0.00006 1.86929 D1 2.32128 0.00143 0.00000 0.00000 0.00000 2.32129 D2 -1.85150 0.00070 0.00000 0.00546 0.00546 -1.84603 D3 0.24212 0.00072 0.00000 0.00543 0.00543 0.24755 D4 -1.85149 0.00070 0.00000 0.00546 0.00546 -1.84603 D5 0.25891 -0.00003 0.00000 0.01092 0.01092 0.26984 D6 2.35253 -0.00001 0.00000 0.01089 0.01089 2.36342 D7 0.24213 0.00072 0.00000 0.00543 0.00543 0.24755 D8 2.35253 -0.00001 0.00000 0.01089 0.01089 2.36342 D9 -1.83704 -0.00000 0.00000 0.01085 0.01085 -1.82619 Item Value Threshold Converged? Maximum Force 0.000133 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.008633 0.001800 NO RMS Displacement 0.003769 0.001200 NO Predicted change in Energy=-3.716753D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.224958 -0.932213 0.572659 2 6 0 -0.001415 -0.001511 1.097463 3 6 0 1.429380 0.001511 1.669400 4 1 0 1.953081 0.932215 1.443296 5 1 0 -0.754432 0.133704 1.875578 6 1 0 -0.141323 0.802718 0.371881 7 1 0 1.438533 -0.133702 2.752181 8 1 0 2.030896 -0.802721 1.240193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091603 0.000000 3 C 2.193517 1.540875 0.000000 4 H 2.996324 2.193514 1.091603 0.000000 5 H 1.764687 1.091229 2.197503 2.855716 0.000000 6 H 1.748512 1.092167 2.189200 2.356105 1.756299 7 H 2.855721 2.197502 1.091229 1.764687 2.376769 8 H 2.356109 2.189200 1.092167 1.748516 3.006436 6 7 8 6 H 0.000000 7 H 3.006436 0.000000 8 H 2.837241 1.756299 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.2613452 19.6852600 19.6499340 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0646385905 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.69D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000611 -0.000493 0.001527 Rot= 1.000000 0.000041 0.000000 -0.000103 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8546400320 A.U. after 6 cycles NFock= 6 Conv=0.49D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000767241 -0.000898032 0.001918570 2 6 0.000769220 0.001364408 -0.001918732 3 6 0.000765312 -0.001364404 -0.001920168 4 1 -0.000766671 0.000898010 0.001918913 5 1 -0.000000854 0.000000494 -0.000000557 6 1 -0.000000506 0.000000582 0.000000666 7 1 0.000000824 -0.000000449 0.000000280 8 1 -0.000000083 -0.000000609 0.000001029 ------------------------------------------------------------------- Cartesian Forces: Max 0.001920168 RMS 0.000966559 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001781878 RMS 0.000524129 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 267 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.71D-06 DEPred=-3.72D-06 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 2.55D-02 DXNew= 5.0454D-01 7.6423D-02 Trust test= 9.99D-01 RLast= 2.55D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01132 0.05227 0.05302 0.05370 0.15953 Eigenvalues --- 0.16000 0.16000 0.16000 0.16068 0.16566 Eigenvalues --- 0.28273 0.34628 0.34636 0.34636 0.34636 Eigenvalues --- 0.34641 0.355181000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13196502D-02 Quartic linear search produced a step of 0.00051. Iteration 1 RMS(Cart)= 0.00000990 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06283 0.00000 0.00000 0.00000 0.00000 2.06283 R2 2.91183 -0.00000 -0.00000 -0.00001 -0.00001 2.91183 R3 2.06212 0.00000 -0.00000 0.00000 0.00000 2.06212 R4 2.06390 0.00000 0.00000 0.00000 0.00000 2.06390 R5 2.06283 0.00000 0.00000 0.00000 0.00000 2.06283 R6 2.06212 0.00000 -0.00000 0.00000 0.00000 2.06212 R7 2.06390 0.00000 0.00000 0.00000 0.00000 2.06390 A1 1.95010 -0.00000 -0.00000 0.00003 0.00003 1.95013 A2 1.88299 -0.00058 0.00000 -0.00000 -0.00000 1.88299 A3 1.85688 0.00060 -0.00000 -0.00000 -0.00000 1.85687 A4 1.95611 -0.00032 0.00000 0.00000 0.00000 1.95611 A5 1.94346 0.00032 -0.00000 -0.00001 -0.00001 1.94345 A6 1.86929 0.00000 0.00000 -0.00002 -0.00002 1.86928 A7 1.95010 -0.00000 -0.00000 0.00003 0.00003 1.95012 A8 1.95611 -0.00032 0.00000 0.00000 0.00000 1.95611 A9 1.94346 0.00032 -0.00000 -0.00001 -0.00001 1.94345 A10 1.88299 -0.00058 0.00000 -0.00000 -0.00000 1.88299 A11 1.85688 0.00060 -0.00000 -0.00000 -0.00000 1.85688 A12 1.86929 0.00000 0.00000 -0.00002 -0.00002 1.86928 D1 2.32129 0.00178 0.00000 0.00000 0.00000 2.32129 D2 -1.84603 0.00080 0.00000 0.00001 0.00002 -1.84602 D3 0.24755 0.00081 0.00000 -0.00001 -0.00001 0.24754 D4 -1.84603 0.00080 0.00000 0.00001 0.00002 -1.84601 D5 0.26984 -0.00018 0.00001 0.00003 0.00003 0.26987 D6 2.36342 -0.00017 0.00001 0.00000 0.00001 2.36342 D7 0.24755 0.00081 0.00000 -0.00001 -0.00001 0.24754 D8 2.36342 -0.00017 0.00001 0.00000 0.00001 2.36342 D9 -1.82619 -0.00017 0.00001 -0.00002 -0.00002 -1.82621 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000028 0.001800 YES RMS Displacement 0.000010 0.001200 YES Predicted change in Energy=-5.301389D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0916 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5409 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0912 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0922 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0916 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0912 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0922 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.7326 -DE/DX = 0.0 ! ! A2 A(1,2,5) 107.8874 -DE/DX = -0.0006 ! ! A3 A(1,2,6) 106.3911 -DE/DX = 0.0006 ! ! A4 A(3,2,5) 112.0768 -DE/DX = -0.0003 ! ! A5 A(3,2,6) 111.352 -DE/DX = 0.0003 ! ! A6 A(5,2,6) 107.1026 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.7323 -DE/DX = 0.0 ! ! A8 A(2,3,7) 112.0768 -DE/DX = -0.0003 ! ! A9 A(2,3,8) 111.352 -DE/DX = 0.0003 ! ! A10 A(4,3,7) 107.8875 -DE/DX = -0.0006 ! ! A11 A(4,3,8) 106.3915 -DE/DX = 0.0006 ! ! A12 A(7,3,8) 107.1025 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 132.9998 -DE/DX = 0.0018 ! ! D2 D(1,2,3,7) -105.7699 -DE/DX = 0.0008 ! ! D3 D(1,2,3,8) 14.1834 -DE/DX = 0.0008 ! ! D4 D(5,2,3,4) -105.7697 -DE/DX = 0.0008 ! ! D5 D(5,2,3,7) 15.4605 -DE/DX = -0.0002 ! ! D6 D(5,2,3,8) 135.4138 -DE/DX = -0.0002 ! ! D7 D(6,2,3,4) 14.1836 -DE/DX = 0.0008 ! ! D8 D(6,2,3,7) 135.4139 -DE/DX = -0.0002 ! ! D9 D(6,2,3,8) -104.6328 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00083250 RMS(Int)= 0.00126418 Iteration 2 RMS(Cart)= 0.00000111 RMS(Int)= 0.00126418 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126418 Iteration 1 RMS(Cart)= 0.00048885 RMS(Int)= 0.00074218 Iteration 2 RMS(Cart)= 0.00028710 RMS(Int)= 0.00082726 Iteration 3 RMS(Cart)= 0.00016860 RMS(Int)= 0.00094191 Iteration 4 RMS(Cart)= 0.00009901 RMS(Int)= 0.00102432 Iteration 5 RMS(Cart)= 0.00005814 RMS(Int)= 0.00107665 Iteration 6 RMS(Cart)= 0.00003414 RMS(Int)= 0.00110853 Iteration 7 RMS(Cart)= 0.00002005 RMS(Int)= 0.00112762 Iteration 8 RMS(Cart)= 0.00001177 RMS(Int)= 0.00113894 Iteration 9 RMS(Cart)= 0.00000691 RMS(Int)= 0.00114563 Iteration 10 RMS(Cart)= 0.00000406 RMS(Int)= 0.00114957 Iteration 11 RMS(Cart)= 0.00000238 RMS(Int)= 0.00115189 Iteration 12 RMS(Cart)= 0.00000140 RMS(Int)= 0.00115325 Iteration 13 RMS(Cart)= 0.00000082 RMS(Int)= 0.00115405 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.226484 -0.933258 0.574951 2 6 0 -0.000908 -0.001045 1.096195 3 6 0 1.429886 0.001045 1.668132 4 1 0 1.952606 0.933260 1.446008 5 1 0 -0.752641 0.134084 1.875566 6 1 0 -0.142101 0.803188 0.370867 7 1 0 1.437244 -0.134083 2.750938 8 1 0 2.032159 -0.803190 1.239994 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091604 0.000000 3 C 2.193520 1.540873 0.000000 4 H 2.998510 2.193516 1.091604 0.000000 5 H 1.762855 1.091229 2.196396 2.853343 0.000000 6 H 1.750433 1.092167 2.190314 2.358102 1.756297 7 H 2.853347 2.196395 1.091229 1.762856 2.373560 8 H 2.358106 2.190314 1.092167 1.750437 3.006251 6 7 8 6 H 0.000000 7 H 3.006251 0.000000 8 H 2.839584 1.756297 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.2601830 19.6809872 19.6542276 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0645553260 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.69D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000532 0.000432 -0.001331 Rot= 1.000000 -0.000036 -0.000000 0.000090 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8546745741 A.U. after 6 cycles NFock= 6 Conv=0.30D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000652822 -0.000764222 0.001636815 2 6 0.000636794 0.001111516 -0.001561935 3 6 0.000615322 -0.001111532 -0.001570402 4 1 -0.000655345 0.000764207 0.001635911 5 1 -0.000039775 0.000168732 0.000021449 6 1 0.000078050 -0.000159136 -0.000087726 7 1 0.000013862 -0.000168697 0.000043068 8 1 0.000003914 0.000159133 -0.000117180 ------------------------------------------------------------------- Cartesian Forces: Max 0.001636815 RMS 0.000808269 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001486483 RMS 0.000441502 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 268 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01132 0.05244 0.05302 0.05353 0.15956 Eigenvalues --- 0.16000 0.16000 0.16000 0.16068 0.16566 Eigenvalues --- 0.28273 0.34628 0.34636 0.34636 0.34636 Eigenvalues --- 0.34641 0.355181000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.38270895D-06 EMin= 1.13214259D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00375777 RMS(Int)= 0.00001133 Iteration 2 RMS(Cart)= 0.00001051 RMS(Int)= 0.00000226 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000226 Iteration 1 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06283 0.00001 0.00000 0.00002 0.00002 2.06285 R2 2.91183 -0.00002 0.00000 -0.00026 -0.00026 2.91157 R3 2.06212 0.00006 0.00000 -0.00000 -0.00000 2.06212 R4 2.06390 -0.00007 0.00000 0.00005 0.00005 2.06395 R5 2.06283 0.00001 0.00000 0.00002 0.00002 2.06285 R6 2.06212 0.00006 0.00000 -0.00000 -0.00000 2.06212 R7 2.06390 -0.00007 0.00000 0.00005 0.00005 2.06395 A1 1.95011 -0.00001 0.00000 -0.00005 -0.00006 1.95005 A2 1.88014 -0.00046 0.00000 0.00332 0.00332 1.88346 A3 1.85981 0.00047 0.00000 -0.00326 -0.00326 1.85655 A4 1.95455 -0.00023 0.00000 0.00169 0.00169 1.95624 A5 1.94502 0.00023 0.00000 -0.00184 -0.00184 1.94318 A6 1.86929 0.00001 0.00000 0.00006 0.00007 1.86935 A7 1.95010 -0.00001 0.00000 -0.00005 -0.00006 1.95004 A8 1.95455 -0.00023 0.00000 0.00169 0.00169 1.95624 A9 1.94502 0.00023 0.00000 -0.00184 -0.00184 1.94318 A10 1.88014 -0.00046 0.00000 0.00332 0.00332 1.88346 A11 1.85982 0.00047 0.00000 -0.00326 -0.00326 1.85656 A12 1.86929 0.00001 0.00000 0.00006 0.00006 1.86935 D1 2.33001 0.00149 0.00000 0.00000 0.00000 2.33001 D2 -1.84209 0.00073 0.00000 0.00544 0.00545 -1.83664 D3 0.25150 0.00074 0.00000 0.00541 0.00541 0.25691 D4 -1.84209 0.00073 0.00000 0.00544 0.00545 -1.83664 D5 0.26900 -0.00003 0.00000 0.01089 0.01089 0.27989 D6 2.36258 -0.00002 0.00000 0.01085 0.01085 2.37344 D7 0.25150 0.00074 0.00000 0.00541 0.00541 0.25691 D8 2.36259 -0.00002 0.00000 0.01085 0.01085 2.37344 D9 -1.82701 -0.00001 0.00000 0.01082 0.01082 -1.81620 Item Value Threshold Converged? Maximum Force 0.000133 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.008609 0.001800 NO RMS Displacement 0.003759 0.001200 NO Predicted change in Energy=-3.700367D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.226355 -0.934085 0.576676 2 6 0 -0.001425 -0.001569 1.097675 3 6 0 1.429241 0.001569 1.669560 4 1 0 1.951324 0.934088 1.447169 5 1 0 -0.754304 0.138640 1.875036 6 1 0 -0.139603 0.799623 0.368371 7 1 0 1.438814 -0.138639 2.751701 8 1 0 2.032070 -0.799625 1.236464 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091613 0.000000 3 C 2.193363 1.540736 0.000000 4 H 2.998352 2.193360 1.091613 0.000000 5 H 1.764996 1.091228 2.197471 2.852408 0.000000 6 H 1.748331 1.092193 2.188893 2.356663 1.756359 7 H 2.852412 2.197471 1.091228 1.764996 2.378065 8 H 2.356668 2.188894 1.092194 1.748335 3.008654 6 7 8 6 H 0.000000 7 H 3.008654 0.000000 8 H 2.833256 1.756359 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.2553053 19.6888923 19.6528284 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0662415505 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.69D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000610 -0.000486 0.001526 Rot= 1.000000 0.000041 0.000000 -0.000102 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8546782687 A.U. after 6 cycles NFock= 6 Conv=0.49D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000791852 -0.000915843 0.001980278 2 6 0.000793778 0.001391516 -0.001980460 3 6 0.000790073 -0.001391515 -0.001981818 4 1 -0.000791377 0.000915820 0.001980572 5 1 -0.000000865 0.000000499 -0.000000585 6 1 -0.000000542 0.000000593 0.000000683 7 1 0.000000856 -0.000000448 0.000000266 8 1 -0.000000072 -0.000000622 0.000001064 ------------------------------------------------------------------- Cartesian Forces: Max 0.001981818 RMS 0.000994814 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001835694 RMS 0.000539969 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 268 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.69D-06 DEPred=-3.70D-06 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 2.54D-02 DXNew= 5.0454D-01 7.6185D-02 Trust test= 9.98D-01 RLast= 2.54D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.05226 0.05303 0.05372 0.15953 Eigenvalues --- 0.16000 0.16000 0.16000 0.16068 0.16564 Eigenvalues --- 0.28272 0.34628 0.34636 0.34636 0.34636 Eigenvalues --- 0.34641 0.355171000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13400526D-02 Quartic linear search produced a step of 0.00048. Iteration 1 RMS(Cart)= 0.00001011 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06285 0.00000 0.00000 0.00000 0.00000 2.06285 R2 2.91157 -0.00000 -0.00000 -0.00000 -0.00000 2.91156 R3 2.06212 0.00000 -0.00000 0.00000 0.00000 2.06212 R4 2.06395 0.00000 0.00000 0.00000 0.00000 2.06395 R5 2.06285 0.00000 0.00000 0.00000 0.00000 2.06285 R6 2.06212 0.00000 -0.00000 0.00000 0.00000 2.06212 R7 2.06395 0.00000 0.00000 0.00000 0.00000 2.06395 A1 1.95005 -0.00000 -0.00000 0.00003 0.00003 1.95008 A2 1.88346 -0.00060 0.00000 -0.00000 -0.00000 1.88346 A3 1.85655 0.00062 -0.00000 -0.00000 -0.00000 1.85655 A4 1.95624 -0.00033 0.00000 0.00000 0.00000 1.95624 A5 1.94318 0.00033 -0.00000 -0.00001 -0.00001 1.94317 A6 1.86935 0.00000 0.00000 -0.00002 -0.00002 1.86934 A7 1.95004 -0.00000 -0.00000 0.00003 0.00003 1.95007 A8 1.95624 -0.00033 0.00000 0.00000 0.00000 1.95624 A9 1.94318 0.00033 -0.00000 -0.00001 -0.00001 1.94317 A10 1.88346 -0.00060 0.00000 -0.00000 -0.00000 1.88346 A11 1.85656 0.00062 -0.00000 -0.00000 -0.00000 1.85656 A12 1.86935 0.00000 0.00000 -0.00002 -0.00002 1.86934 D1 2.33001 0.00184 0.00000 0.00000 0.00000 2.33001 D2 -1.83664 0.00083 0.00000 0.00001 0.00002 -1.83663 D3 0.25691 0.00083 0.00000 -0.00001 -0.00001 0.25690 D4 -1.83664 0.00083 0.00000 0.00001 0.00002 -1.83663 D5 0.27989 -0.00018 0.00001 0.00003 0.00003 0.27992 D6 2.37344 -0.00018 0.00001 0.00000 0.00001 2.37344 D7 0.25691 0.00083 0.00000 -0.00001 -0.00001 0.25690 D8 2.37344 -0.00018 0.00001 0.00000 0.00001 2.37345 D9 -1.81620 -0.00017 0.00001 -0.00002 -0.00002 -1.81621 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000029 0.001800 YES RMS Displacement 0.000010 0.001200 YES Predicted change in Energy=-5.459966D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0916 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5407 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0912 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0922 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0916 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0912 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0922 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.7296 -DE/DX = 0.0 ! ! A2 A(1,2,5) 107.9143 -DE/DX = -0.0006 ! ! A3 A(1,2,6) 106.3727 -DE/DX = 0.0006 ! ! A4 A(3,2,5) 112.0843 -DE/DX = -0.0003 ! ! A5 A(3,2,6) 111.3358 -DE/DX = 0.0003 ! ! A6 A(5,2,6) 107.1061 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.7293 -DE/DX = 0.0 ! ! A8 A(2,3,7) 112.0843 -DE/DX = -0.0003 ! ! A9 A(2,3,8) 111.3357 -DE/DX = 0.0003 ! ! A10 A(4,3,7) 107.9144 -DE/DX = -0.0006 ! ! A11 A(4,3,8) 106.3731 -DE/DX = 0.0006 ! ! A12 A(7,3,8) 107.106 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 133.4998 -DE/DX = 0.0018 ! ! D2 D(1,2,3,7) -105.232 -DE/DX = 0.0008 ! ! D3 D(1,2,3,8) 14.7196 -DE/DX = 0.0008 ! ! D4 D(5,2,3,4) -105.2318 -DE/DX = 0.0008 ! ! D5 D(5,2,3,7) 16.0363 -DE/DX = -0.0002 ! ! D6 D(5,2,3,8) 135.9879 -DE/DX = -0.0002 ! ! D7 D(6,2,3,4) 14.7199 -DE/DX = 0.0008 ! ! D8 D(6,2,3,7) 135.988 -DE/DX = -0.0002 ! ! D9 D(6,2,3,8) -104.0604 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00083305 RMS(Int)= 0.00126420 Iteration 2 RMS(Cart)= 0.00000110 RMS(Int)= 0.00126420 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126420 Iteration 1 RMS(Cart)= 0.00048918 RMS(Int)= 0.00074221 Iteration 2 RMS(Cart)= 0.00028730 RMS(Int)= 0.00082729 Iteration 3 RMS(Cart)= 0.00016872 RMS(Int)= 0.00094195 Iteration 4 RMS(Cart)= 0.00009909 RMS(Int)= 0.00102437 Iteration 5 RMS(Cart)= 0.00005819 RMS(Int)= 0.00107670 Iteration 6 RMS(Cart)= 0.00003417 RMS(Int)= 0.00110859 Iteration 7 RMS(Cart)= 0.00002007 RMS(Int)= 0.00112767 Iteration 8 RMS(Cart)= 0.00001178 RMS(Int)= 0.00113900 Iteration 9 RMS(Cart)= 0.00000692 RMS(Int)= 0.00114569 Iteration 10 RMS(Cart)= 0.00000406 RMS(Int)= 0.00114963 Iteration 11 RMS(Cart)= 0.00000239 RMS(Int)= 0.00115195 Iteration 12 RMS(Cart)= 0.00000140 RMS(Int)= 0.00115331 Iteration 13 RMS(Cart)= 0.00000082 RMS(Int)= 0.00115412 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.227878 -0.935120 0.578976 2 6 0 -0.000916 -0.001108 1.096405 3 6 0 1.429748 0.001108 1.668290 4 1 0 1.950842 0.935122 1.449885 5 1 0 -0.752512 0.139017 1.875024 6 1 0 -0.140386 0.800089 0.367351 7 1 0 1.437524 -0.139015 2.750456 8 1 0 2.033340 -0.800091 1.236266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091614 0.000000 3 C 2.193366 1.540733 0.000000 4 H 3.000518 2.193362 1.091614 0.000000 5 H 1.763165 1.091228 2.196364 2.850026 0.000000 6 H 1.750254 1.092194 2.190008 2.358675 1.756357 7 H 2.850030 2.196364 1.091228 1.763166 2.374856 8 H 2.358680 2.190008 1.092194 1.750258 3.008472 6 7 8 6 H 0.000000 7 H 3.008472 0.000000 8 H 2.835608 1.756357 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.2541043 19.6846501 19.6570859 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0661537691 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.69D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000533 0.000428 -0.001334 Rot= 1.000000 -0.000036 -0.000000 0.000089 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8547139501 A.U. after 6 cycles NFock= 6 Conv=0.30D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000676847 -0.000783125 0.001698039 2 6 0.000661515 0.001141925 -0.001623097 3 6 0.000639574 -0.001141941 -0.001631755 4 1 -0.000680141 0.000783106 0.001696813 5 1 -0.000039243 0.000168730 0.000020872 6 1 0.000077464 -0.000159598 -0.000086943 7 1 0.000013881 -0.000168688 0.000042282 8 1 0.000003797 0.000159592 -0.000116212 ------------------------------------------------------------------- Cartesian Forces: Max 0.001698039 RMS 0.000836670 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001540361 RMS 0.000457199 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 269 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01134 0.05243 0.05303 0.05356 0.15956 Eigenvalues --- 0.16000 0.16000 0.16000 0.16068 0.16564 Eigenvalues --- 0.28272 0.34628 0.34636 0.34636 0.34636 Eigenvalues --- 0.34641 0.355171000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.34861880D-06 EMin= 1.13418586D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00374713 RMS(Int)= 0.00001127 Iteration 2 RMS(Cart)= 0.00001045 RMS(Int)= 0.00000225 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000225 Iteration 1 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06285 0.00001 0.00000 0.00002 0.00002 2.06287 R2 2.91156 -0.00003 0.00000 -0.00027 -0.00027 2.91130 R3 2.06212 0.00006 0.00000 -0.00000 -0.00000 2.06212 R4 2.06395 -0.00007 0.00000 0.00005 0.00005 2.06400 R5 2.06285 0.00001 0.00000 0.00002 0.00002 2.06287 R6 2.06212 0.00006 0.00000 -0.00000 -0.00000 2.06212 R7 2.06395 -0.00007 0.00000 0.00005 0.00005 2.06400 A1 1.95005 -0.00001 0.00000 -0.00006 -0.00006 1.94999 A2 1.88061 -0.00047 0.00000 0.00331 0.00331 1.88392 A3 1.85949 0.00049 0.00000 -0.00324 -0.00325 1.85625 A4 1.95468 -0.00024 0.00000 0.00168 0.00168 1.95637 A5 1.94474 0.00024 0.00000 -0.00184 -0.00184 1.94289 A6 1.86935 0.00001 0.00000 0.00007 0.00007 1.86942 A7 1.95005 -0.00001 0.00000 -0.00006 -0.00006 1.94999 A8 1.95468 -0.00024 0.00000 0.00168 0.00168 1.95636 A9 1.94473 0.00024 0.00000 -0.00184 -0.00184 1.94289 A10 1.88061 -0.00047 0.00000 0.00331 0.00331 1.88392 A11 1.85950 0.00049 0.00000 -0.00324 -0.00325 1.85625 A12 1.86935 0.00001 0.00000 0.00007 0.00007 1.86942 D1 2.33874 0.00154 0.00000 0.00000 0.00000 2.33874 D2 -1.83270 0.00075 0.00000 0.00543 0.00543 -1.82727 D3 0.26086 0.00076 0.00000 0.00539 0.00539 0.26625 D4 -1.83270 0.00075 0.00000 0.00543 0.00543 -1.82727 D5 0.27905 -0.00004 0.00000 0.01085 0.01086 0.28990 D6 2.37260 -0.00002 0.00000 0.01082 0.01082 2.38342 D7 0.26086 0.00076 0.00000 0.00539 0.00539 0.26625 D8 2.37261 -0.00002 0.00000 0.01082 0.01082 2.38342 D9 -1.81702 -0.00001 0.00000 0.01078 0.01078 -1.80624 Item Value Threshold Converged? Maximum Force 0.000133 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.008584 0.001800 NO RMS Displacement 0.003748 0.001200 NO Predicted change in Energy=-3.683574D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.227753 -0.935937 0.580697 2 6 0 -0.001431 -0.001625 1.097883 3 6 0 1.429102 0.001625 1.669715 4 1 0 1.949565 0.935939 1.451045 5 1 0 -0.754161 0.143559 1.874475 6 1 0 -0.137889 0.796521 0.364884 7 1 0 1.439097 -0.143558 2.751195 8 1 0 2.033232 -0.796523 1.232756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091624 0.000000 3 C 2.193205 1.540592 0.000000 4 H 3.000356 2.193201 1.091623 0.000000 5 H 1.765299 1.091227 2.197432 2.849086 0.000000 6 H 1.748159 1.092220 2.188585 2.357254 1.756422 7 H 2.849090 2.197432 1.091227 1.765299 2.379381 8 H 2.357259 2.188585 1.092221 1.748163 3.010833 6 7 8 6 H 0.000000 7 H 3.010833 0.000000 8 H 2.829268 1.756421 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.2490969 19.6925874 19.6558371 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0678876220 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.69D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000609 -0.000479 0.001524 Rot= 1.000000 0.000040 0.000000 -0.000100 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8547176277 A.U. after 6 cycles NFock= 6 Conv=0.49D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000815868 -0.000932327 0.002040492 2 6 0.000817738 0.001416602 -0.002040692 3 6 0.000814237 -0.001416602 -0.002041974 4 1 -0.000815484 0.000932302 0.002040736 5 1 -0.000000874 0.000000504 -0.000000611 6 1 -0.000000577 0.000000603 0.000000699 7 1 0.000000888 -0.000000445 0.000000251 8 1 -0.000000061 -0.000000635 0.000001098 ------------------------------------------------------------------- Cartesian Forces: Max 0.002041974 RMS 0.001022183 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001887960 RMS 0.000555353 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 269 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.68D-06 DEPred=-3.68D-06 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 2.53D-02 DXNew= 5.0454D-01 7.5940D-02 Trust test= 9.98D-01 RLast= 2.53D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01136 0.05224 0.05304 0.05375 0.15952 Eigenvalues --- 0.16000 0.16000 0.16000 0.16068 0.16563 Eigenvalues --- 0.28271 0.34628 0.34636 0.34636 0.34636 Eigenvalues --- 0.34640 0.355171000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13612863D-02 Quartic linear search produced a step of 0.00044. Iteration 1 RMS(Cart)= 0.00001032 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06287 0.00000 0.00000 0.00000 0.00000 2.06287 R2 2.91130 -0.00000 -0.00000 -0.00000 -0.00000 2.91129 R3 2.06212 0.00000 -0.00000 0.00000 0.00000 2.06212 R4 2.06400 0.00000 0.00000 0.00000 0.00000 2.06400 R5 2.06287 0.00000 0.00000 0.00000 0.00000 2.06287 R6 2.06212 0.00000 -0.00000 0.00000 0.00000 2.06212 R7 2.06400 0.00000 0.00000 0.00000 0.00000 2.06400 A1 1.94999 -0.00000 -0.00000 0.00003 0.00003 1.95002 A2 1.88392 -0.00062 0.00000 -0.00000 -0.00000 1.88392 A3 1.85625 0.00064 -0.00000 -0.00000 -0.00000 1.85624 A4 1.95637 -0.00034 0.00000 0.00000 0.00000 1.95637 A5 1.94289 0.00034 -0.00000 -0.00001 -0.00001 1.94289 A6 1.86942 0.00000 0.00000 -0.00002 -0.00002 1.86940 A7 1.94999 -0.00000 -0.00000 0.00003 0.00003 1.95002 A8 1.95636 -0.00034 0.00000 0.00000 0.00000 1.95637 A9 1.94289 0.00034 -0.00000 -0.00001 -0.00001 1.94289 A10 1.88392 -0.00062 0.00000 -0.00000 -0.00000 1.88392 A11 1.85625 0.00064 -0.00000 -0.00000 -0.00000 1.85625 A12 1.86942 0.00000 0.00000 -0.00002 -0.00002 1.86940 D1 2.33874 0.00189 0.00000 0.00000 0.00000 2.33874 D2 -1.82727 0.00085 0.00000 0.00001 0.00002 -1.82726 D3 0.26625 0.00086 0.00000 -0.00001 -0.00001 0.26624 D4 -1.82727 0.00085 0.00000 0.00001 0.00002 -1.82725 D5 0.28990 -0.00019 0.00000 0.00003 0.00003 0.28993 D6 2.38342 -0.00018 0.00000 0.00000 0.00001 2.38343 D7 0.26625 0.00086 0.00000 -0.00001 -0.00001 0.26624 D8 2.38342 -0.00018 0.00000 0.00000 0.00001 2.38343 D9 -1.80624 -0.00017 0.00000 -0.00002 -0.00002 -1.80626 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000030 0.001800 YES RMS Displacement 0.000010 0.001200 YES Predicted change in Energy=-5.613971D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0916 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5406 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0912 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0922 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0916 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0912 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0922 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.7264 -DE/DX = 0.0 ! ! A2 A(1,2,5) 107.9406 -DE/DX = -0.0006 ! ! A3 A(1,2,6) 106.355 -DE/DX = 0.0006 ! ! A4 A(3,2,5) 112.0915 -DE/DX = -0.0003 ! ! A5 A(3,2,6) 111.3196 -DE/DX = 0.0003 ! ! A6 A(5,2,6) 107.1097 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.7261 -DE/DX = 0.0 ! ! A8 A(2,3,7) 112.0914 -DE/DX = -0.0003 ! ! A9 A(2,3,8) 111.3196 -DE/DX = 0.0003 ! ! A10 A(4,3,7) 107.9407 -DE/DX = -0.0006 ! ! A11 A(4,3,8) 106.3554 -DE/DX = 0.0006 ! ! A12 A(7,3,8) 107.1096 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 133.9998 -DE/DX = 0.0019 ! ! D2 D(1,2,3,7) -104.6951 -DE/DX = 0.0008 ! ! D3 D(1,2,3,8) 15.2548 -DE/DX = 0.0009 ! ! D4 D(5,2,3,4) -104.6949 -DE/DX = 0.0008 ! ! D5 D(5,2,3,7) 16.6101 -DE/DX = -0.0002 ! ! D6 D(5,2,3,8) 136.5601 -DE/DX = -0.0002 ! ! D7 D(6,2,3,4) 15.2551 -DE/DX = 0.0009 ! ! D8 D(6,2,3,7) 136.5602 -DE/DX = -0.0002 ! ! D9 D(6,2,3,8) -103.4899 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00083359 RMS(Int)= 0.00126422 Iteration 2 RMS(Cart)= 0.00000110 RMS(Int)= 0.00126422 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126422 Iteration 1 RMS(Cart)= 0.00048951 RMS(Int)= 0.00074224 Iteration 2 RMS(Cart)= 0.00028750 RMS(Int)= 0.00082732 Iteration 3 RMS(Cart)= 0.00016885 RMS(Int)= 0.00094199 Iteration 4 RMS(Cart)= 0.00009916 RMS(Int)= 0.00102441 Iteration 5 RMS(Cart)= 0.00005823 RMS(Int)= 0.00107676 Iteration 6 RMS(Cart)= 0.00003420 RMS(Int)= 0.00110865 Iteration 7 RMS(Cart)= 0.00002008 RMS(Int)= 0.00112774 Iteration 8 RMS(Cart)= 0.00001179 RMS(Int)= 0.00113906 Iteration 9 RMS(Cart)= 0.00000693 RMS(Int)= 0.00114576 Iteration 10 RMS(Cart)= 0.00000407 RMS(Int)= 0.00114970 Iteration 11 RMS(Cart)= 0.00000239 RMS(Int)= 0.00115202 Iteration 12 RMS(Cart)= 0.00000140 RMS(Int)= 0.00115338 Iteration 13 RMS(Cart)= 0.00000082 RMS(Int)= 0.00115418 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.229273 -0.936961 0.583003 2 6 0 -0.000922 -0.001169 1.096611 3 6 0 1.429610 0.001169 1.668442 4 1 0 1.949076 0.936964 1.453764 5 1 0 -0.752367 0.143931 1.874463 6 1 0 -0.138679 0.796982 0.363860 7 1 0 1.437805 -0.143930 2.749949 8 1 0 2.034510 -0.796984 1.232559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091625 0.000000 3 C 2.193207 1.540590 0.000000 4 H 3.002503 2.193203 1.091624 0.000000 5 H 1.763470 1.091228 2.196326 2.846696 0.000000 6 H 1.750083 1.092220 2.189700 2.359281 1.756420 7 H 2.846700 2.196325 1.091228 1.763470 2.376172 8 H 2.359285 2.189700 1.092221 1.750088 3.010655 6 7 8 6 H 0.000000 7 H 3.010655 0.000000 8 H 2.831628 1.756419 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.2478579 19.6883760 19.6600581 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0677953974 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.69D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000534 0.000423 -0.001336 Rot= 1.000000 -0.000035 -0.000000 0.000088 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8547544157 A.U. after 6 cycles NFock= 6 Conv=0.30D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000700284 -0.000800707 0.001757767 2 6 0.000685634 0.001170297 -0.001682781 3 6 0.000663243 -0.001170313 -0.001691621 4 1 -0.000704331 0.000800683 0.001756223 5 1 -0.000038714 0.000168726 0.000020300 6 1 0.000076874 -0.000160049 -0.000086154 7 1 0.000013900 -0.000168676 0.000041501 8 1 0.000003679 0.000160039 -0.000115236 ------------------------------------------------------------------- Cartesian Forces: Max 0.001757767 RMS 0.000864193 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001592688 RMS 0.000472455 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 270 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01136 0.05241 0.05304 0.05359 0.15956 Eigenvalues --- 0.16000 0.16000 0.16000 0.16068 0.16563 Eigenvalues --- 0.28271 0.34628 0.34636 0.34636 0.34636 Eigenvalues --- 0.34640 0.355171000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.31376979D-06 EMin= 1.13631216D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00373615 RMS(Int)= 0.00001120 Iteration 2 RMS(Cart)= 0.00001038 RMS(Int)= 0.00000223 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000223 Iteration 1 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06287 0.00001 0.00000 0.00002 0.00002 2.06289 R2 2.91129 -0.00003 0.00000 -0.00027 -0.00027 2.91102 R3 2.06212 0.00006 0.00000 -0.00000 -0.00000 2.06212 R4 2.06400 -0.00007 0.00000 0.00005 0.00005 2.06405 R5 2.06287 0.00001 0.00000 0.00002 0.00002 2.06289 R6 2.06212 0.00006 0.00000 -0.00000 -0.00000 2.06212 R7 2.06400 -0.00007 0.00000 0.00005 0.00005 2.06405 A1 1.95000 -0.00001 0.00000 -0.00006 -0.00006 1.94994 A2 1.88107 -0.00049 0.00000 0.00330 0.00330 1.88437 A3 1.85919 0.00051 0.00000 -0.00323 -0.00324 1.85595 A4 1.95481 -0.00025 0.00000 0.00168 0.00168 1.95648 A5 1.94445 0.00025 0.00000 -0.00184 -0.00184 1.94261 A6 1.86941 0.00001 0.00000 0.00007 0.00007 1.86948 A7 1.94999 -0.00001 0.00000 -0.00006 -0.00006 1.94993 A8 1.95481 -0.00025 0.00000 0.00168 0.00168 1.95648 A9 1.94445 0.00025 0.00000 -0.00184 -0.00184 1.94261 A10 1.88107 -0.00049 0.00000 0.00330 0.00330 1.88437 A11 1.85919 0.00051 0.00000 -0.00323 -0.00324 1.85596 A12 1.86941 0.00001 0.00000 0.00007 0.00007 1.86948 D1 2.34746 0.00159 0.00000 0.00000 0.00000 2.34746 D2 -1.82333 0.00077 0.00000 0.00541 0.00541 -1.81792 D3 0.27020 0.00079 0.00000 0.00537 0.00537 0.27557 D4 -1.82333 0.00077 0.00000 0.00541 0.00541 -1.81792 D5 0.28906 -0.00004 0.00000 0.01082 0.01082 0.29988 D6 2.38259 -0.00003 0.00000 0.01078 0.01078 2.39337 D7 0.27020 0.00079 0.00000 0.00537 0.00537 0.27558 D8 2.38259 -0.00003 0.00000 0.01078 0.01078 2.39337 D9 -1.80706 -0.00002 0.00000 0.01075 0.01075 -1.79632 Item Value Threshold Converged? Maximum Force 0.000133 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.008558 0.001800 NO RMS Displacement 0.003737 0.001200 NO Predicted change in Energy=-3.666394D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.229151 -0.937767 0.584721 2 6 0 -0.001433 -0.001677 1.098088 3 6 0 1.428962 0.001678 1.669865 4 1 0 1.947804 0.937770 1.454924 5 1 0 -0.754002 0.148460 1.873896 6 1 0 -0.136182 0.793412 0.361421 7 1 0 1.439381 -0.148459 2.750665 8 1 0 2.034382 -0.793414 1.229071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091634 0.000000 3 C 2.193042 1.540446 0.000000 4 H 3.002337 2.193039 1.091634 0.000000 5 H 1.765596 1.091228 2.197386 2.845751 0.000000 6 H 1.747995 1.092247 2.188275 2.357878 1.756486 7 H 2.845755 2.197385 1.091228 1.765597 2.380717 8 H 2.357882 2.188275 1.092247 1.748000 3.012974 6 7 8 6 H 0.000000 7 H 3.012974 0.000000 8 H 2.825276 1.756486 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.2427257 19.6963419 19.6589568 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0695750997 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.69D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000609 -0.000472 0.001523 Rot= 1.000000 0.000039 -0.000000 -0.000099 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8547580760 A.U. after 6 cycles NFock= 6 Conv=0.49D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000839267 -0.000947488 0.002099160 2 6 0.000841081 0.001439672 -0.002099375 3 6 0.000837780 -0.001439674 -0.002100582 4 1 -0.000838970 0.000947460 0.002099352 5 1 -0.000000883 0.000000509 -0.000000636 6 1 -0.000000611 0.000000612 0.000000713 7 1 0.000000919 -0.000000441 0.000000236 8 1 -0.000000050 -0.000000649 0.000001131 ------------------------------------------------------------------- Cartesian Forces: Max 0.002100582 RMS 0.001048647 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001938638 RMS 0.000570271 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 270 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.66D-06 DEPred=-3.67D-06 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 2.52D-02 DXNew= 5.0454D-01 7.5689D-02 Trust test= 9.98D-01 RLast= 2.52D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01138 0.05223 0.05305 0.05378 0.15952 Eigenvalues --- 0.16000 0.16000 0.16000 0.16068 0.16561 Eigenvalues --- 0.28270 0.34628 0.34636 0.34636 0.34636 Eigenvalues --- 0.34640 0.355161000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13833341D-02 Quartic linear search produced a step of 0.00041. Iteration 1 RMS(Cart)= 0.00001052 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06289 0.00000 0.00000 0.00000 0.00000 2.06289 R2 2.91102 -0.00000 -0.00000 -0.00000 -0.00000 2.91102 R3 2.06212 0.00000 -0.00000 0.00000 0.00000 2.06212 R4 2.06405 0.00000 0.00000 0.00000 0.00000 2.06405 R5 2.06289 0.00000 0.00000 0.00000 0.00000 2.06289 R6 2.06212 0.00000 -0.00000 0.00000 0.00000 2.06212 R7 2.06405 0.00000 0.00000 0.00000 0.00000 2.06405 A1 1.94994 -0.00000 -0.00000 0.00003 0.00003 1.94996 A2 1.88437 -0.00063 0.00000 -0.00000 -0.00000 1.88437 A3 1.85595 0.00066 -0.00000 -0.00000 -0.00000 1.85595 A4 1.95648 -0.00035 0.00000 0.00000 0.00000 1.95648 A5 1.94261 0.00035 -0.00000 -0.00001 -0.00001 1.94261 A6 1.86948 0.00000 0.00000 -0.00002 -0.00002 1.86947 A7 1.94993 -0.00000 -0.00000 0.00003 0.00003 1.94996 A8 1.95648 -0.00035 0.00000 0.00000 0.00000 1.95648 A9 1.94261 0.00035 -0.00000 -0.00001 -0.00001 1.94261 A10 1.88437 -0.00063 0.00000 -0.00000 -0.00000 1.88437 A11 1.85596 0.00066 -0.00000 -0.00000 -0.00000 1.85595 A12 1.86948 0.00000 0.00000 -0.00002 -0.00002 1.86946 D1 2.34746 0.00194 0.00000 0.00000 0.00000 2.34747 D2 -1.81792 0.00087 0.00000 0.00001 0.00002 -1.81791 D3 0.27557 0.00088 0.00000 -0.00001 -0.00001 0.27556 D4 -1.81792 0.00087 0.00000 0.00001 0.00002 -1.81790 D5 0.29988 -0.00019 0.00000 0.00003 0.00003 0.29991 D6 2.39337 -0.00019 0.00000 0.00000 0.00001 2.39338 D7 0.27558 0.00088 0.00000 -0.00001 -0.00001 0.27557 D8 2.39337 -0.00019 0.00000 0.00000 0.00001 2.39338 D9 -1.79632 -0.00018 0.00000 -0.00002 -0.00002 -1.79634 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000030 0.001800 YES RMS Displacement 0.000011 0.001200 YES Predicted change in Energy=-5.763305D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0916 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5404 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0912 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0922 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0916 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0912 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0922 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.7231 -DE/DX = 0.0 ! ! A2 A(1,2,5) 107.9664 -DE/DX = -0.0006 ! ! A3 A(1,2,6) 106.3381 -DE/DX = 0.0007 ! ! A4 A(3,2,5) 112.0983 -DE/DX = -0.0003 ! ! A5 A(3,2,6) 111.3036 -DE/DX = 0.0003 ! ! A6 A(5,2,6) 107.1135 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.7229 -DE/DX = 0.0 ! ! A8 A(2,3,7) 112.0982 -DE/DX = -0.0003 ! ! A9 A(2,3,8) 111.3036 -DE/DX = 0.0003 ! ! A10 A(4,3,7) 107.9665 -DE/DX = -0.0006 ! ! A11 A(4,3,8) 106.3385 -DE/DX = 0.0007 ! ! A12 A(7,3,8) 107.1134 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 134.4998 -DE/DX = 0.0019 ! ! D2 D(1,2,3,7) -104.1593 -DE/DX = 0.0009 ! ! D3 D(1,2,3,8) 15.7891 -DE/DX = 0.0009 ! ! D4 D(5,2,3,4) -104.1591 -DE/DX = 0.0009 ! ! D5 D(5,2,3,7) 17.1818 -DE/DX = -0.0002 ! ! D6 D(5,2,3,8) 137.1301 -DE/DX = -0.0002 ! ! D7 D(6,2,3,4) 15.7893 -DE/DX = 0.0009 ! ! D8 D(6,2,3,7) 137.1303 -DE/DX = -0.0002 ! ! D9 D(6,2,3,8) -102.9214 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00083412 RMS(Int)= 0.00126423 Iteration 2 RMS(Cart)= 0.00000110 RMS(Int)= 0.00126423 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126423 Iteration 1 RMS(Cart)= 0.00048983 RMS(Int)= 0.00074227 Iteration 2 RMS(Cart)= 0.00028770 RMS(Int)= 0.00082735 Iteration 3 RMS(Cart)= 0.00016897 RMS(Int)= 0.00094203 Iteration 4 RMS(Cart)= 0.00009923 RMS(Int)= 0.00102446 Iteration 5 RMS(Cart)= 0.00005828 RMS(Int)= 0.00107681 Iteration 6 RMS(Cart)= 0.00003423 RMS(Int)= 0.00110871 Iteration 7 RMS(Cart)= 0.00002010 RMS(Int)= 0.00112780 Iteration 8 RMS(Cart)= 0.00001180 RMS(Int)= 0.00113913 Iteration 9 RMS(Cart)= 0.00000693 RMS(Int)= 0.00114582 Iteration 10 RMS(Cart)= 0.00000407 RMS(Int)= 0.00114977 Iteration 11 RMS(Cart)= 0.00000239 RMS(Int)= 0.00115209 Iteration 12 RMS(Cart)= 0.00000140 RMS(Int)= 0.00115345 Iteration 13 RMS(Cart)= 0.00000082 RMS(Int)= 0.00115426 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.230668 -0.938782 0.587034 2 6 0 -0.000923 -0.001226 1.096813 3 6 0 1.429472 0.001227 1.668590 4 1 0 1.947308 0.938785 1.457645 5 1 0 -0.752205 0.148828 1.873883 6 1 0 -0.136978 0.793869 0.360393 7 1 0 1.438088 -0.148827 2.749418 8 1 0 2.035668 -0.793872 1.228875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091635 0.000000 3 C 2.193044 1.540443 0.000000 4 H 3.004463 2.193041 1.091635 0.000000 5 H 1.763768 1.091228 2.196280 2.843354 0.000000 6 H 1.749921 1.092247 2.189390 2.359918 1.756484 7 H 2.843358 2.196279 1.091228 1.763769 2.377508 8 H 2.359923 2.189390 1.092247 1.749926 3.012798 6 7 8 6 H 0.000000 7 H 3.012798 0.000000 8 H 2.827645 1.756484 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.2414494 19.6921617 19.6631410 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0694785103 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.69D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000535 0.000418 -0.001339 Rot= 1.000000 -0.000035 -0.000000 0.000087 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8547959372 A.U. after 6 cycles NFock= 6 Conv=0.30D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000723113 -0.000816973 0.001815945 2 6 0.000709130 0.001196638 -0.001740931 3 6 0.000686306 -0.001196653 -0.001749949 4 1 -0.000727892 0.000816942 0.001814089 5 1 -0.000038187 0.000168719 0.000019734 6 1 0.000076280 -0.000160491 -0.000085360 7 1 0.000013918 -0.000168658 0.000040726 8 1 0.000003559 0.000160476 -0.000114253 ------------------------------------------------------------------- Cartesian Forces: Max 0.001815945 RMS 0.000890819 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001643426 RMS 0.000487258 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 271 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01139 0.05240 0.05305 0.05362 0.15955 Eigenvalues --- 0.16000 0.16000 0.16000 0.16068 0.16561 Eigenvalues --- 0.28270 0.34628 0.34636 0.34636 0.34636 Eigenvalues --- 0.34640 0.355161000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.27820488D-06 EMin= 1.13851976D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00372484 RMS(Int)= 0.00001113 Iteration 2 RMS(Cart)= 0.00001031 RMS(Int)= 0.00000222 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000222 Iteration 1 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06289 0.00001 0.00000 0.00002 0.00002 2.06291 R2 2.91102 -0.00003 0.00000 -0.00028 -0.00028 2.91074 R3 2.06212 0.00006 0.00000 0.00000 0.00000 2.06212 R4 2.06405 -0.00007 0.00000 0.00005 0.00005 2.06410 R5 2.06289 0.00001 0.00000 0.00002 0.00002 2.06291 R6 2.06212 0.00006 0.00000 0.00000 0.00000 2.06212 R7 2.06405 -0.00007 0.00000 0.00005 0.00005 2.06410 A1 1.94994 -0.00001 0.00000 -0.00006 -0.00006 1.94988 A2 1.88152 -0.00051 0.00000 0.00329 0.00329 1.88481 A3 1.85889 0.00053 0.00000 -0.00322 -0.00323 1.85567 A4 1.95493 -0.00026 0.00000 0.00167 0.00167 1.95660 A5 1.94417 0.00026 0.00000 -0.00183 -0.00184 1.94234 A6 1.86948 0.00001 0.00000 0.00007 0.00007 1.86955 A7 1.94994 -0.00001 0.00000 -0.00006 -0.00006 1.94987 A8 1.95493 -0.00026 0.00000 0.00167 0.00167 1.95660 A9 1.94417 0.00026 0.00000 -0.00183 -0.00184 1.94234 A10 1.88152 -0.00051 0.00000 0.00329 0.00329 1.88481 A11 1.85890 0.00053 0.00000 -0.00322 -0.00323 1.85568 A12 1.86948 0.00001 0.00000 0.00007 0.00007 1.86955 D1 2.35619 0.00164 0.00000 0.00000 0.00000 2.35619 D2 -1.81398 0.00080 0.00000 0.00539 0.00539 -1.80859 D3 0.27952 0.00081 0.00000 0.00536 0.00536 0.28488 D4 -1.81398 0.00080 0.00000 0.00539 0.00539 -1.80859 D5 0.29904 -0.00005 0.00000 0.01078 0.01078 0.30982 D6 2.39254 -0.00003 0.00000 0.01075 0.01075 2.40328 D7 0.27953 0.00081 0.00000 0.00536 0.00536 0.28488 D8 2.39254 -0.00003 0.00000 0.01075 0.01075 2.40329 D9 -1.79714 -0.00002 0.00000 0.01071 0.01071 -1.78643 Item Value Threshold Converged? Maximum Force 0.000132 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.008531 0.001800 NO RMS Displacement 0.003726 0.001200 NO Predicted change in Energy=-3.648848D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.230550 -0.939577 0.588747 2 6 0 -0.001433 -0.001727 1.098289 3 6 0 1.428823 0.001728 1.670011 4 1 0 1.946042 0.939580 1.458805 5 1 0 -0.753826 0.153342 1.873297 6 1 0 -0.134483 0.790298 0.357982 7 1 0 1.439666 -0.153341 2.750111 8 1 0 2.035522 -0.790300 1.225409 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091645 0.000000 3 C 2.192876 1.540295 0.000000 4 H 3.004294 2.192872 1.091645 0.000000 5 H 1.765888 1.091229 2.197333 2.842404 0.000000 6 H 1.747841 1.092273 2.187964 2.358533 1.756553 7 H 2.842408 2.197332 1.091229 1.765889 2.382072 8 H 2.358538 2.187965 1.092274 1.747845 3.015076 6 7 8 6 H 0.000000 7 H 3.015076 0.000000 8 H 2.821283 1.756552 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.2361976 19.7001524 19.6621838 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0713022528 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.70D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000608 -0.000465 0.001520 Rot= 1.000000 0.000039 -0.000000 -0.000097 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8547995797 A.U. after 6 cycles NFock= 6 Conv=0.49D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000862030 -0.000961332 0.002156231 2 6 0.000863786 0.001460734 -0.002156458 3 6 0.000860683 -0.001460737 -0.002157593 4 1 -0.000861815 0.000961300 0.002156369 5 1 -0.000000890 0.000000516 -0.000000660 6 1 -0.000000645 0.000000619 0.000000727 7 1 0.000000950 -0.000000436 0.000000221 8 1 -0.000000040 -0.000000663 0.000001163 ------------------------------------------------------------------- Cartesian Forces: Max 0.002157593 RMS 0.001074191 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001987694 RMS 0.000584714 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 271 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.64D-06 DEPred=-3.65D-06 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 2.51D-02 DXNew= 5.0454D-01 7.5431D-02 Trust test= 9.98D-01 RLast= 2.51D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01141 0.05221 0.05306 0.05381 0.15952 Eigenvalues --- 0.16000 0.16000 0.16000 0.16067 0.16560 Eigenvalues --- 0.28269 0.34628 0.34636 0.34636 0.34636 Eigenvalues --- 0.34640 0.355151000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.14061763D-02 Quartic linear search produced a step of 0.00038. Iteration 1 RMS(Cart)= 0.00001071 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06291 0.00000 0.00000 0.00000 0.00000 2.06291 R2 2.91074 -0.00000 -0.00000 -0.00000 -0.00000 2.91073 R3 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R4 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R5 2.06291 0.00000 0.00000 0.00000 0.00000 2.06291 R6 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R7 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 A1 1.94988 -0.00000 -0.00000 0.00003 0.00003 1.94991 A2 1.88481 -0.00065 0.00000 -0.00000 -0.00000 1.88480 A3 1.85567 0.00067 -0.00000 -0.00000 -0.00000 1.85567 A4 1.95660 -0.00035 0.00000 0.00000 0.00000 1.95660 A5 1.94234 0.00036 -0.00000 -0.00001 -0.00001 1.94233 A6 1.86955 0.00000 0.00000 -0.00002 -0.00002 1.86953 A7 1.94987 -0.00000 -0.00000 0.00003 0.00003 1.94990 A8 1.95660 -0.00035 0.00000 0.00000 0.00000 1.95660 A9 1.94234 0.00036 -0.00000 -0.00001 -0.00001 1.94233 A10 1.88481 -0.00065 0.00000 -0.00001 -0.00000 1.88481 A11 1.85568 0.00067 -0.00000 -0.00000 -0.00000 1.85567 A12 1.86955 0.00000 0.00000 -0.00002 -0.00002 1.86953 D1 2.35619 0.00199 0.00000 0.00000 0.00000 2.35619 D2 -1.80859 0.00089 0.00000 0.00001 0.00002 -1.80857 D3 0.28488 0.00090 0.00000 -0.00001 -0.00001 0.28487 D4 -1.80859 0.00089 0.00000 0.00001 0.00002 -1.80857 D5 0.30982 -0.00020 0.00000 0.00003 0.00003 0.30985 D6 2.40328 -0.00019 0.00000 0.00000 0.00001 2.40329 D7 0.28488 0.00090 0.00000 -0.00001 -0.00001 0.28487 D8 2.40329 -0.00019 0.00000 0.00000 0.00001 2.40329 D9 -1.78643 -0.00018 0.00000 -0.00002 -0.00002 -1.78645 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000031 0.001800 YES RMS Displacement 0.000011 0.001200 YES Predicted change in Energy=-5.907873D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0916 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5403 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0912 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0923 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0916 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0912 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0923 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.7198 -DE/DX = 0.0 ! ! A2 A(1,2,5) 107.9916 -DE/DX = -0.0006 ! ! A3 A(1,2,6) 106.322 -DE/DX = 0.0007 ! ! A4 A(3,2,5) 112.1047 -DE/DX = -0.0004 ! ! A5 A(3,2,6) 111.2878 -DE/DX = 0.0004 ! ! A6 A(5,2,6) 107.1174 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.7195 -DE/DX = 0.0 ! ! A8 A(2,3,7) 112.1046 -DE/DX = -0.0004 ! ! A9 A(2,3,8) 111.2878 -DE/DX = 0.0004 ! ! A10 A(4,3,7) 107.9917 -DE/DX = -0.0006 ! ! A11 A(4,3,8) 106.3223 -DE/DX = 0.0007 ! ! A12 A(7,3,8) 107.1173 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 134.9998 -DE/DX = 0.002 ! ! D2 D(1,2,3,7) -103.6245 -DE/DX = 0.0009 ! ! D3 D(1,2,3,8) 16.3223 -DE/DX = 0.0009 ! ! D4 D(5,2,3,4) -103.6244 -DE/DX = 0.0009 ! ! D5 D(5,2,3,7) 17.7513 -DE/DX = -0.0002 ! ! D6 D(5,2,3,8) 137.698 -DE/DX = -0.0002 ! ! D7 D(6,2,3,4) 16.3225 -DE/DX = 0.0009 ! ! D8 D(6,2,3,7) 137.6982 -DE/DX = -0.0002 ! ! D9 D(6,2,3,8) -102.355 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00083465 RMS(Int)= 0.00126425 Iteration 2 RMS(Cart)= 0.00000110 RMS(Int)= 0.00126425 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126425 Iteration 1 RMS(Cart)= 0.00049016 RMS(Int)= 0.00074230 Iteration 2 RMS(Cart)= 0.00028790 RMS(Int)= 0.00082739 Iteration 3 RMS(Cart)= 0.00016909 RMS(Int)= 0.00094207 Iteration 4 RMS(Cart)= 0.00009931 RMS(Int)= 0.00102451 Iteration 5 RMS(Cart)= 0.00005832 RMS(Int)= 0.00107687 Iteration 6 RMS(Cart)= 0.00003425 RMS(Int)= 0.00110877 Iteration 7 RMS(Cart)= 0.00002012 RMS(Int)= 0.00112787 Iteration 8 RMS(Cart)= 0.00001181 RMS(Int)= 0.00113920 Iteration 9 RMS(Cart)= 0.00000694 RMS(Int)= 0.00114590 Iteration 10 RMS(Cart)= 0.00000408 RMS(Int)= 0.00114984 Iteration 11 RMS(Cart)= 0.00000239 RMS(Int)= 0.00115216 Iteration 12 RMS(Cart)= 0.00000141 RMS(Int)= 0.00115353 Iteration 13 RMS(Cart)= 0.00000083 RMS(Int)= 0.00115433 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.232063 -0.940582 0.591067 2 6 0 -0.000922 -0.001281 1.097012 3 6 0 1.429333 0.001282 1.668733 4 1 0 1.945539 0.940584 1.461529 5 1 0 -0.752028 0.153706 1.873285 6 1 0 -0.135285 0.790751 0.356949 7 1 0 1.438372 -0.153705 2.748863 8 1 0 2.036815 -0.790753 1.225214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091647 0.000000 3 C 2.192878 1.540293 0.000000 4 H 3.006401 2.192874 1.091646 0.000000 5 H 1.764061 1.091229 2.196227 2.839999 0.000000 6 H 1.749768 1.092273 2.189080 2.360588 1.756551 7 H 2.840002 2.196227 1.091229 1.764062 2.378864 8 H 2.360593 2.189080 1.092274 1.749773 3.014904 6 7 8 6 H 0.000000 7 H 3.014903 0.000000 8 H 2.823660 1.756550 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.2348849 19.6960038 19.6663309 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0712013820 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.70D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000536 0.000414 -0.001341 Rot= 1.000000 -0.000035 -0.000000 0.000086 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8548384800 A.U. after 6 cycles NFock= 6 Conv=0.30D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000745314 -0.000831927 0.001872522 2 6 0.000731985 0.001220956 -0.001797498 3 6 0.000708742 -0.001220970 -0.001806687 4 1 -0.000750805 0.000831891 0.001870359 5 1 -0.000037664 0.000168710 0.000019172 6 1 0.000075682 -0.000160923 -0.000084560 7 1 0.000013937 -0.000168637 0.000039955 8 1 0.000003437 0.000160901 -0.000113263 ------------------------------------------------------------------- Cartesian Forces: Max 0.001872522 RMS 0.000916530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001692541 RMS 0.000501595 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 272 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01141 0.05239 0.05306 0.05365 0.15955 Eigenvalues --- 0.16000 0.16000 0.16000 0.16067 0.16560 Eigenvalues --- 0.28269 0.34628 0.34636 0.34636 0.34636 Eigenvalues --- 0.34640 0.355151000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.24196860D-06 EMin= 1.14080669D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00371323 RMS(Int)= 0.00001106 Iteration 2 RMS(Cart)= 0.00001024 RMS(Int)= 0.00000220 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000220 Iteration 1 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06291 0.00001 0.00000 0.00002 0.00002 2.06293 R2 2.91073 -0.00003 0.00000 -0.00029 -0.00029 2.91045 R3 2.06212 0.00006 0.00000 0.00000 0.00000 2.06213 R4 2.06410 -0.00007 0.00000 0.00005 0.00005 2.06415 R5 2.06291 0.00001 0.00000 0.00002 0.00002 2.06293 R6 2.06212 0.00006 0.00000 0.00000 0.00000 2.06213 R7 2.06410 -0.00007 0.00000 0.00005 0.00005 2.06415 A1 1.94988 -0.00001 0.00000 -0.00006 -0.00007 1.94982 A2 1.88196 -0.00052 0.00000 0.00328 0.00328 1.88524 A3 1.85861 0.00054 0.00000 -0.00321 -0.00321 1.85540 A4 1.95504 -0.00027 0.00000 0.00166 0.00166 1.95670 A5 1.94390 0.00026 0.00000 -0.00183 -0.00183 1.94207 A6 1.86955 0.00001 0.00000 0.00007 0.00008 1.86962 A7 1.94988 -0.00001 0.00000 -0.00006 -0.00007 1.94981 A8 1.95504 -0.00027 0.00000 0.00166 0.00166 1.95670 A9 1.94390 0.00026 0.00000 -0.00183 -0.00183 1.94207 A10 1.88196 -0.00052 0.00000 0.00328 0.00328 1.88524 A11 1.85862 0.00054 0.00000 -0.00321 -0.00321 1.85541 A12 1.86955 0.00001 0.00000 0.00007 0.00008 1.86962 D1 2.36492 0.00169 0.00000 0.00000 0.00000 2.36492 D2 -1.80465 0.00082 0.00000 0.00537 0.00537 -1.79928 D3 0.28883 0.00083 0.00000 0.00534 0.00534 0.29416 D4 -1.80465 0.00082 0.00000 0.00537 0.00537 -1.79927 D5 0.30897 -0.00005 0.00000 0.01074 0.01074 0.31972 D6 2.40245 -0.00004 0.00000 0.01071 0.01071 2.41316 D7 0.28883 0.00083 0.00000 0.00534 0.00534 0.29417 D8 2.40245 -0.00004 0.00000 0.01071 0.01071 2.41316 D9 -1.78726 -0.00002 0.00000 0.01067 0.01067 -1.77658 Item Value Threshold Converged? Maximum Force 0.000132 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.008504 0.001800 NO RMS Displacement 0.003714 0.001200 NO Predicted change in Energy=-3.630958D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.231949 -0.941366 0.592776 2 6 0 -0.001429 -0.001775 1.098487 3 6 0 1.428684 0.001775 1.670151 4 1 0 1.944278 0.941369 1.462689 5 1 0 -0.753635 0.158206 1.872680 6 1 0 -0.132792 0.787178 0.354567 7 1 0 1.439953 -0.158205 2.749532 8 1 0 2.036650 -0.787180 1.221769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091657 0.000000 3 C 2.192705 1.540142 0.000000 4 H 3.006227 2.192701 1.091656 0.000000 5 H 1.766174 1.091230 2.197272 2.839044 0.000000 6 H 1.747695 1.092299 2.187653 2.359222 1.756622 7 H 2.839048 2.197272 1.091231 1.766174 2.383445 8 H 2.359226 2.187653 1.092300 1.747700 3.017140 6 7 8 6 H 0.000000 7 H 3.017139 0.000000 8 H 2.817289 1.756621 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.2295185 19.7040154 19.6655146 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0730673286 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.70D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000607 -0.000458 0.001518 Rot= 1.000000 0.000038 -0.000000 -0.000096 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8548421045 A.U. after 6 cycles NFock= 6 Conv=0.49D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000884137 -0.000973867 0.002211656 2 6 0.000885835 0.001479801 -0.002211894 3 6 0.000882925 -0.001479805 -0.002212958 4 1 -0.000884000 0.000973830 0.002211739 5 1 -0.000000896 0.000000522 -0.000000682 6 1 -0.000000678 0.000000626 0.000000739 7 1 0.000000980 -0.000000430 0.000000206 8 1 -0.000000030 -0.000000677 0.000001194 ------------------------------------------------------------------- Cartesian Forces: Max 0.002212958 RMS 0.001098800 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002035095 RMS 0.000598670 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 272 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.62D-06 DEPred=-3.63D-06 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 2.51D-02 DXNew= 5.0454D-01 7.5167D-02 Trust test= 9.98D-01 RLast= 2.51D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01143 0.05220 0.05307 0.05384 0.15951 Eigenvalues --- 0.16000 0.16000 0.16000 0.16067 0.16559 Eigenvalues --- 0.28268 0.34628 0.34636 0.34636 0.34636 Eigenvalues --- 0.34640 0.355141000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.14297907D-02 Quartic linear search produced a step of 0.00035. Iteration 1 RMS(Cart)= 0.00001090 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06293 0.00000 0.00000 0.00000 0.00000 2.06293 R2 2.91045 -0.00000 -0.00000 -0.00000 -0.00000 2.91044 R3 2.06213 0.00000 0.00000 0.00000 0.00000 2.06213 R4 2.06415 0.00000 0.00000 0.00000 0.00000 2.06415 R5 2.06293 0.00000 0.00000 0.00000 0.00000 2.06293 R6 2.06213 0.00000 0.00000 0.00000 0.00000 2.06213 R7 2.06415 0.00000 0.00000 0.00000 0.00000 2.06415 A1 1.94982 -0.00000 -0.00000 0.00003 0.00003 1.94985 A2 1.88524 -0.00066 0.00000 -0.00001 -0.00000 1.88523 A3 1.85540 0.00069 -0.00000 -0.00000 -0.00000 1.85540 A4 1.95670 -0.00036 0.00000 0.00000 0.00000 1.95670 A5 1.94207 0.00037 -0.00000 -0.00001 -0.00001 1.94206 A6 1.86962 0.00000 0.00000 -0.00002 -0.00002 1.86961 A7 1.94981 -0.00000 -0.00000 0.00003 0.00003 1.94984 A8 1.95670 -0.00036 0.00000 0.00000 0.00000 1.95670 A9 1.94207 0.00037 -0.00000 -0.00001 -0.00001 1.94206 A10 1.88524 -0.00066 0.00000 -0.00001 -0.00000 1.88523 A11 1.85541 0.00069 -0.00000 -0.00000 -0.00000 1.85540 A12 1.86962 0.00000 0.00000 -0.00002 -0.00002 1.86960 D1 2.36492 0.00204 0.00000 0.00000 0.00000 2.36492 D2 -1.79928 0.00092 0.00000 0.00001 0.00002 -1.79926 D3 0.29416 0.00092 0.00000 -0.00001 -0.00001 0.29415 D4 -1.79927 0.00092 0.00000 0.00001 0.00002 -1.79926 D5 0.31972 -0.00020 0.00000 0.00003 0.00003 0.31975 D6 2.41316 -0.00020 0.00000 0.00000 0.00001 2.41316 D7 0.29417 0.00092 0.00000 -0.00001 -0.00001 0.29416 D8 2.41316 -0.00020 0.00000 0.00000 0.00001 2.41317 D9 -1.77658 -0.00019 0.00000 -0.00002 -0.00002 -1.77660 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000031 0.001800 YES RMS Displacement 0.000011 0.001200 YES Predicted change in Energy=-6.047588D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0917 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5401 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0912 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0923 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0917 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0912 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0923 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.7163 -DE/DX = 0.0 ! ! A2 A(1,2,5) 108.0161 -DE/DX = -0.0007 ! ! A3 A(1,2,6) 106.3066 -DE/DX = 0.0007 ! ! A4 A(3,2,5) 112.1107 -DE/DX = -0.0004 ! ! A5 A(3,2,6) 111.2722 -DE/DX = 0.0004 ! ! A6 A(5,2,6) 107.1215 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.716 -DE/DX = 0.0 ! ! A8 A(2,3,7) 112.1107 -DE/DX = -0.0004 ! ! A9 A(2,3,8) 111.2722 -DE/DX = 0.0004 ! ! A10 A(4,3,7) 108.0162 -DE/DX = -0.0007 ! ! A11 A(4,3,8) 106.307 -DE/DX = 0.0007 ! ! A12 A(7,3,8) 107.1214 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 135.4998 -DE/DX = 0.002 ! ! D2 D(1,2,3,7) -103.0909 -DE/DX = 0.0009 ! ! D3 D(1,2,3,8) 16.8544 -DE/DX = 0.0009 ! ! D4 D(5,2,3,4) -103.0908 -DE/DX = 0.0009 ! ! D5 D(5,2,3,7) 18.3185 -DE/DX = -0.0002 ! ! D6 D(5,2,3,8) 138.2638 -DE/DX = -0.0002 ! ! D7 D(6,2,3,4) 16.8547 -DE/DX = 0.0009 ! ! D8 D(6,2,3,7) 138.264 -DE/DX = -0.0002 ! ! D9 D(6,2,3,8) -101.7907 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00083517 RMS(Int)= 0.00126427 Iteration 2 RMS(Cart)= 0.00000110 RMS(Int)= 0.00126427 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126427 Iteration 1 RMS(Cart)= 0.00049048 RMS(Int)= 0.00074234 Iteration 2 RMS(Cart)= 0.00028809 RMS(Int)= 0.00082742 Iteration 3 RMS(Cart)= 0.00016921 RMS(Int)= 0.00094212 Iteration 4 RMS(Cart)= 0.00009938 RMS(Int)= 0.00102457 Iteration 5 RMS(Cart)= 0.00005837 RMS(Int)= 0.00107693 Iteration 6 RMS(Cart)= 0.00003428 RMS(Int)= 0.00110884 Iteration 7 RMS(Cart)= 0.00002013 RMS(Int)= 0.00112794 Iteration 8 RMS(Cart)= 0.00001183 RMS(Int)= 0.00113927 Iteration 9 RMS(Cart)= 0.00000695 RMS(Int)= 0.00114597 Iteration 10 RMS(Cart)= 0.00000408 RMS(Int)= 0.00114991 Iteration 11 RMS(Cart)= 0.00000240 RMS(Int)= 0.00115224 Iteration 12 RMS(Cart)= 0.00000141 RMS(Int)= 0.00115360 Iteration 13 RMS(Cart)= 0.00000083 RMS(Int)= 0.00115440 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.233460 -0.942361 0.595102 2 6 0 -0.000917 -0.001334 1.097207 3 6 0 1.429196 0.001334 1.668872 4 1 0 1.943769 0.942363 1.465415 5 1 0 -0.751835 0.158565 1.872668 6 1 0 -0.133600 0.787627 0.353530 7 1 0 1.438658 -0.158564 2.748283 8 1 0 2.037951 -0.787629 1.221575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091658 0.000000 3 C 2.192707 1.540140 0.000000 4 H 3.008314 2.192703 1.091658 0.000000 5 H 1.764348 1.091231 2.196167 2.836632 0.000000 6 H 1.749624 1.092300 2.188769 2.361291 1.756620 7 H 2.836635 2.196167 1.091231 1.764349 2.380238 8 H 2.361295 2.188769 1.092300 1.749629 3.016970 6 7 8 6 H 0.000000 7 H 3.016970 0.000000 8 H 2.819675 1.756619 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.2281702 19.6998988 19.6696244 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0729622643 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.70D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000537 0.000409 -0.001343 Rot= 1.000000 -0.000034 -0.000000 0.000085 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8548820090 A.U. after 6 cycles NFock= 6 Conv=0.30D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000766869 -0.000845580 0.001927451 2 6 0.000754178 0.001243263 -0.001852432 3 6 0.000730533 -0.001243277 -0.001861788 4 1 -0.000773049 0.000845537 0.001924987 5 1 -0.000037143 0.000168699 0.000018615 6 1 0.000075081 -0.000161346 -0.000083756 7 1 0.000013955 -0.000168611 0.000039189 8 1 0.000003314 0.000161314 -0.000112267 ------------------------------------------------------------------- Cartesian Forces: Max 0.001927451 RMS 0.000941311 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001740001 RMS 0.000515456 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 273 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01143 0.05237 0.05307 0.05367 0.15954 Eigenvalues --- 0.16000 0.16000 0.16000 0.16067 0.16559 Eigenvalues --- 0.28268 0.34628 0.34636 0.34636 0.34636 Eigenvalues --- 0.34640 0.355141000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.20510677D-06 EMin= 1.14317073D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00370132 RMS(Int)= 0.00001099 Iteration 2 RMS(Cart)= 0.00001017 RMS(Int)= 0.00000219 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000219 Iteration 1 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06293 0.00001 0.00000 0.00002 0.00002 2.06295 R2 2.91044 -0.00003 0.00000 -0.00029 -0.00029 2.91015 R3 2.06213 0.00006 0.00000 0.00000 0.00000 2.06213 R4 2.06415 -0.00007 0.00000 0.00005 0.00005 2.06420 R5 2.06293 0.00001 0.00000 0.00002 0.00002 2.06295 R6 2.06213 0.00006 0.00000 0.00000 0.00000 2.06213 R7 2.06415 -0.00007 0.00000 0.00005 0.00005 2.06420 A1 1.94982 -0.00001 0.00000 -0.00006 -0.00007 1.94975 A2 1.88239 -0.00054 0.00000 0.00327 0.00326 1.88566 A3 1.85835 0.00056 0.00000 -0.00320 -0.00320 1.85515 A4 1.95514 -0.00028 0.00000 0.00166 0.00166 1.95680 A5 1.94363 0.00027 0.00000 -0.00183 -0.00183 1.94180 A6 1.86962 0.00001 0.00000 0.00008 0.00008 1.86970 A7 1.94982 -0.00001 0.00000 -0.00006 -0.00007 1.94975 A8 1.95514 -0.00028 0.00000 0.00166 0.00166 1.95680 A9 1.94363 0.00027 0.00000 -0.00183 -0.00183 1.94180 A10 1.88239 -0.00054 0.00000 0.00327 0.00326 1.88566 A11 1.85835 0.00056 0.00000 -0.00320 -0.00320 1.85515 A12 1.86962 0.00001 0.00000 0.00008 0.00008 1.86970 D1 2.37364 0.00174 0.00000 0.00000 0.00000 2.37364 D2 -1.79534 0.00084 0.00000 0.00535 0.00535 -1.78998 D3 0.29812 0.00086 0.00000 0.00532 0.00532 0.30343 D4 -1.79533 0.00084 0.00000 0.00535 0.00535 -1.78998 D5 0.31887 -0.00006 0.00000 0.01070 0.01070 0.32958 D6 2.41233 -0.00004 0.00000 0.01067 0.01067 2.42299 D7 0.29812 0.00086 0.00000 0.00532 0.00532 0.30344 D8 2.41233 -0.00004 0.00000 0.01067 0.01067 2.42300 D9 -1.77741 -0.00003 0.00000 0.01064 0.01063 -1.76677 Item Value Threshold Converged? Maximum Force 0.000132 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.008475 0.001800 NO RMS Displacement 0.003702 0.001200 NO Predicted change in Energy=-3.612747D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.233349 -0.943134 0.596807 2 6 0 -0.001422 -0.001819 1.098680 3 6 0 1.428546 0.001820 1.670286 4 1 0 1.942514 0.943137 1.466574 5 1 0 -0.753428 0.163049 1.872046 6 1 0 -0.131108 0.784053 0.351177 7 1 0 1.440240 -0.163049 2.748929 8 1 0 2.037768 -0.784055 1.218153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091669 0.000000 3 C 2.192530 1.539985 0.000000 4 H 3.008137 2.192527 1.091668 0.000000 5 H 1.766453 1.091233 2.197205 2.835674 0.000000 6 H 1.747559 1.092325 2.187341 2.359942 1.756693 7 H 2.835677 2.197205 1.091233 1.766454 2.384837 8 H 2.359947 2.187341 1.092326 1.747563 3.019165 6 7 8 6 H 0.000000 7 H 3.019165 0.000000 8 H 2.813296 1.756692 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.2226944 19.7079277 19.6689457 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0748685551 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.70D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000606 -0.000451 0.001516 Rot= 1.000000 0.000038 -0.000000 -0.000094 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8548856151 A.U. after 6 cycles NFock= 6 Conv=0.49D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000905572 -0.000985102 0.002265389 2 6 0.000907210 0.001496887 -0.002265634 3 6 0.000904488 -0.001496892 -0.002266632 4 1 -0.000905505 0.000985061 0.002265416 5 1 -0.000000900 0.000000530 -0.000000703 6 1 -0.000000710 0.000000631 0.000000750 7 1 0.000001010 -0.000000422 0.000000191 8 1 -0.000000021 -0.000000691 0.000001224 ------------------------------------------------------------------- Cartesian Forces: Max 0.002266632 RMS 0.001122462 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002080809 RMS 0.000612131 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 273 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.61D-06 DEPred=-3.61D-06 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 2.50D-02 DXNew= 5.0454D-01 7.4897D-02 Trust test= 9.98D-01 RLast= 2.50D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01145 0.05219 0.05308 0.05386 0.15951 Eigenvalues --- 0.16000 0.16000 0.16000 0.16067 0.16558 Eigenvalues --- 0.28267 0.34628 0.34636 0.34636 0.34636 Eigenvalues --- 0.34640 0.355141000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.14541517D-02 Quartic linear search produced a step of 0.00032. Iteration 1 RMS(Cart)= 0.00001109 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06295 0.00000 0.00000 0.00000 0.00000 2.06296 R2 2.91015 -0.00000 -0.00000 -0.00000 -0.00000 2.91015 R3 2.06213 0.00000 0.00000 0.00000 0.00000 2.06213 R4 2.06420 0.00000 0.00000 0.00000 0.00000 2.06420 R5 2.06295 0.00000 0.00000 0.00000 0.00000 2.06295 R6 2.06213 0.00000 0.00000 0.00000 0.00000 2.06213 R7 2.06420 0.00000 0.00000 0.00000 0.00000 2.06420 A1 1.94975 -0.00000 -0.00000 0.00003 0.00003 1.94978 A2 1.88566 -0.00068 0.00000 -0.00001 -0.00000 1.88565 A3 1.85515 0.00070 -0.00000 -0.00000 -0.00000 1.85514 A4 1.95680 -0.00037 0.00000 0.00000 0.00000 1.95680 A5 1.94180 0.00037 -0.00000 -0.00001 -0.00001 1.94179 A6 1.86970 0.00000 0.00000 -0.00002 -0.00002 1.86968 A7 1.94975 -0.00000 -0.00000 0.00003 0.00003 1.94978 A8 1.95680 -0.00037 0.00000 0.00000 0.00000 1.95680 A9 1.94180 0.00037 -0.00000 -0.00001 -0.00001 1.94179 A10 1.88566 -0.00068 0.00000 -0.00001 -0.00000 1.88565 A11 1.85515 0.00070 -0.00000 -0.00000 -0.00000 1.85515 A12 1.86970 0.00000 0.00000 -0.00002 -0.00002 1.86968 D1 2.37364 0.00208 0.00000 0.00000 0.00000 2.37365 D2 -1.78998 0.00094 0.00000 0.00001 0.00002 -1.78996 D3 0.30343 0.00094 0.00000 -0.00001 -0.00001 0.30342 D4 -1.78998 0.00094 0.00000 0.00001 0.00002 -1.78996 D5 0.32958 -0.00021 0.00000 0.00003 0.00003 0.32961 D6 2.42299 -0.00020 0.00000 0.00000 0.00001 2.42300 D7 0.30344 0.00094 0.00000 -0.00001 -0.00001 0.30343 D8 2.42300 -0.00020 0.00000 0.00000 0.00001 2.42300 D9 -1.76677 -0.00019 0.00000 -0.00002 -0.00002 -1.76679 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000032 0.001800 YES RMS Displacement 0.000011 0.001200 YES Predicted change in Energy=-6.182373D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0917 -DE/DX = 0.0 ! ! R2 R(2,3) 1.54 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0912 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0923 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0917 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0912 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0923 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.7127 -DE/DX = 0.0 ! ! A2 A(1,2,5) 108.0401 -DE/DX = -0.0007 ! ! A3 A(1,2,6) 106.292 -DE/DX = 0.0007 ! ! A4 A(3,2,5) 112.1164 -DE/DX = -0.0004 ! ! A5 A(3,2,6) 111.2568 -DE/DX = 0.0004 ! ! A6 A(5,2,6) 107.1258 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.7124 -DE/DX = 0.0 ! ! A8 A(2,3,7) 112.1163 -DE/DX = -0.0004 ! ! A9 A(2,3,8) 111.2568 -DE/DX = 0.0004 ! ! A10 A(4,3,7) 108.0402 -DE/DX = -0.0007 ! ! A11 A(4,3,8) 106.2924 -DE/DX = 0.0007 ! ! A12 A(7,3,8) 107.1256 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 135.9998 -DE/DX = 0.0021 ! ! D2 D(1,2,3,7) -102.5584 -DE/DX = 0.0009 ! ! D3 D(1,2,3,8) 17.3855 -DE/DX = 0.0009 ! ! D4 D(5,2,3,4) -102.5583 -DE/DX = 0.0009 ! ! D5 D(5,2,3,7) 18.8835 -DE/DX = -0.0002 ! ! D6 D(5,2,3,8) 138.8274 -DE/DX = -0.0002 ! ! D7 D(6,2,3,4) 17.3858 -DE/DX = 0.0009 ! ! D8 D(6,2,3,7) 138.8275 -DE/DX = -0.0002 ! ! D9 D(6,2,3,8) -101.2286 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00083569 RMS(Int)= 0.00126429 Iteration 2 RMS(Cart)= 0.00000110 RMS(Int)= 0.00126429 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126429 Iteration 1 RMS(Cart)= 0.00049080 RMS(Int)= 0.00074237 Iteration 2 RMS(Cart)= 0.00028829 RMS(Int)= 0.00082746 Iteration 3 RMS(Cart)= 0.00016933 RMS(Int)= 0.00094216 Iteration 4 RMS(Cart)= 0.00009946 RMS(Int)= 0.00102462 Iteration 5 RMS(Cart)= 0.00005841 RMS(Int)= 0.00107699 Iteration 6 RMS(Cart)= 0.00003431 RMS(Int)= 0.00110890 Iteration 7 RMS(Cart)= 0.00002015 RMS(Int)= 0.00112801 Iteration 8 RMS(Cart)= 0.00001184 RMS(Int)= 0.00113935 Iteration 9 RMS(Cart)= 0.00000695 RMS(Int)= 0.00114604 Iteration 10 RMS(Cart)= 0.00000408 RMS(Int)= 0.00114999 Iteration 11 RMS(Cart)= 0.00000240 RMS(Int)= 0.00115231 Iteration 12 RMS(Cart)= 0.00000141 RMS(Int)= 0.00115368 Iteration 13 RMS(Cart)= 0.00000083 RMS(Int)= 0.00115448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.234857 -0.944119 0.599140 2 6 0 -0.000909 -0.001383 1.097398 3 6 0 1.429058 0.001384 1.669005 4 1 0 1.941998 0.944121 1.469303 5 1 0 -0.751627 0.163404 1.872033 6 1 0 -0.131923 0.784497 0.350135 7 1 0 1.438944 -0.163403 2.747679 8 1 0 2.039076 -0.784500 1.217960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091670 0.000000 3 C 2.192532 1.539983 0.000000 4 H 3.010204 2.192529 1.091669 0.000000 5 H 1.764629 1.091233 2.196100 2.833253 0.000000 6 H 1.749489 1.092326 2.188457 2.362026 1.756690 7 H 2.833257 2.196100 1.091233 1.764630 2.381629 8 H 2.362030 2.188458 1.092326 1.749493 3.018999 6 7 8 6 H 0.000000 7 H 3.018999 0.000000 8 H 2.815690 1.756690 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.2213113 19.7038434 19.6730179 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0747593902 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.70D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000538 0.000405 -0.001346 Rot= 1.000000 -0.000034 -0.000000 0.000085 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8549264883 A.U. after 6 cycles NFock= 6 Conv=0.30D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000787758 -0.000857940 0.001980686 2 6 0.000775691 0.001263574 -0.001905687 3 6 0.000751659 -0.001263588 -0.001915205 4 1 -0.000794607 0.000857890 0.001977926 5 1 -0.000036626 0.000168687 0.000018063 6 1 0.000074476 -0.000161759 -0.000082947 7 1 0.000013974 -0.000168581 0.000038429 8 1 0.000003190 0.000161717 -0.000111266 ------------------------------------------------------------------- Cartesian Forces: Max 0.001980686 RMS 0.000965148 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001785774 RMS 0.000528832 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 274 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01146 0.05236 0.05308 0.05370 0.15954 Eigenvalues --- 0.16000 0.16000 0.16000 0.16067 0.16558 Eigenvalues --- 0.28267 0.34628 0.34636 0.34636 0.34636 Eigenvalues --- 0.34640 0.355141000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.16766736D-06 EMin= 1.14560931D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00368914 RMS(Int)= 0.00001092 Iteration 2 RMS(Cart)= 0.00001009 RMS(Int)= 0.00000217 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000217 Iteration 1 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06296 0.00001 0.00000 0.00002 0.00002 2.06298 R2 2.91015 -0.00003 0.00000 -0.00030 -0.00030 2.90985 R3 2.06213 0.00006 0.00000 0.00000 0.00000 2.06214 R4 2.06420 -0.00007 0.00000 0.00005 0.00005 2.06424 R5 2.06296 0.00001 0.00000 0.00002 0.00002 2.06298 R6 2.06213 0.00006 0.00000 0.00000 0.00000 2.06214 R7 2.06420 -0.00007 0.00000 0.00005 0.00005 2.06425 A1 1.94976 -0.00001 0.00000 -0.00006 -0.00007 1.94969 A2 1.88281 -0.00055 0.00000 0.00326 0.00325 1.88606 A3 1.85809 0.00057 0.00000 -0.00319 -0.00319 1.85491 A4 1.95524 -0.00029 0.00000 0.00165 0.00165 1.95689 A5 1.94336 0.00028 0.00000 -0.00183 -0.00183 1.94153 A6 1.86969 0.00001 0.00000 0.00008 0.00008 1.86977 A7 1.94975 -0.00001 0.00000 -0.00006 -0.00007 1.94969 A8 1.95524 -0.00029 0.00000 0.00165 0.00165 1.95689 A9 1.94336 0.00028 0.00000 -0.00182 -0.00183 1.94153 A10 1.88281 -0.00055 0.00000 0.00326 0.00325 1.88606 A11 1.85810 0.00057 0.00000 -0.00319 -0.00319 1.85491 A12 1.86969 0.00001 0.00000 0.00008 0.00008 1.86977 D1 2.38237 0.00179 0.00000 0.00000 0.00000 2.38237 D2 -1.78604 0.00086 0.00000 0.00533 0.00533 -1.78071 D3 0.30739 0.00088 0.00000 0.00530 0.00530 0.31268 D4 -1.78604 0.00086 0.00000 0.00533 0.00533 -1.78071 D5 0.32873 -0.00006 0.00000 0.01066 0.01067 0.33940 D6 2.42216 -0.00005 0.00000 0.01063 0.01063 2.43279 D7 0.30739 0.00088 0.00000 0.00530 0.00530 0.31269 D8 2.42216 -0.00005 0.00000 0.01063 0.01063 2.43279 D9 -1.76759 -0.00003 0.00000 0.01060 0.01059 -1.75700 Item Value Threshold Converged? Maximum Force 0.000132 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.008446 0.001800 NO RMS Displacement 0.003690 0.001200 NO Predicted change in Energy=-3.594240D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.234750 -0.944881 0.600840 2 6 0 -0.001412 -0.001861 1.098869 3 6 0 1.428408 0.001862 1.670416 4 1 0 1.940749 0.944884 1.470461 5 1 0 -0.753205 0.167873 1.871393 6 1 0 -0.129434 0.780923 0.347810 7 1 0 1.440529 -0.167873 2.748303 8 1 0 2.038876 -0.780925 1.214559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091681 0.000000 3 C 2.192352 1.539826 0.000000 4 H 3.010024 2.192349 1.091680 0.000000 5 H 1.766726 1.091236 2.197131 2.832292 0.000000 6 H 1.747432 1.092351 2.187029 2.360696 1.756765 7 H 2.832295 2.197131 1.091236 1.766727 2.386245 8 H 2.360701 2.187030 1.092352 1.747436 3.021153 6 7 8 6 H 0.000000 7 H 3.021152 0.000000 8 H 2.809305 1.756764 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.2157314 19.7118857 19.6724732 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0767041459 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.70D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000605 -0.000444 0.001513 Rot= 1.000000 0.000037 -0.000000 -0.000093 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8549300758 A.U. after 6 cycles NFock= 6 Conv=0.49D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000926315 -0.000995050 0.002317386 2 6 0.000927895 0.001512010 -0.002317637 3 6 0.000925353 -0.001512016 -0.002318571 4 1 -0.000926314 0.000995003 0.002317357 5 1 -0.000000904 0.000000537 -0.000000722 6 1 -0.000000742 0.000000634 0.000000760 7 1 0.000001039 -0.000000413 0.000000176 8 1 -0.000000012 -0.000000706 0.000001252 ------------------------------------------------------------------- Cartesian Forces: Max 0.002318571 RMS 0.001145163 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002124809 RMS 0.000625089 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 274 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.59D-06 DEPred=-3.59D-06 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 2.49D-02 DXNew= 5.0454D-01 7.4622D-02 Trust test= 9.98D-01 RLast= 2.49D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01148 0.05218 0.05309 0.05389 0.15950 Eigenvalues --- 0.16000 0.16000 0.16000 0.16067 0.16557 Eigenvalues --- 0.28266 0.34628 0.34636 0.34636 0.34636 Eigenvalues --- 0.34640 0.355131000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.14792329D-02 Quartic linear search produced a step of 0.00029. Iteration 1 RMS(Cart)= 0.00001126 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06298 0.00000 0.00000 0.00000 0.00000 2.06298 R2 2.90985 -0.00000 -0.00000 -0.00000 -0.00000 2.90985 R3 2.06214 0.00000 0.00000 0.00000 0.00000 2.06214 R4 2.06424 0.00000 0.00000 0.00000 0.00000 2.06424 R5 2.06298 0.00000 0.00000 0.00000 0.00000 2.06298 R6 2.06214 0.00000 0.00000 0.00000 0.00000 2.06214 R7 2.06425 0.00000 0.00000 0.00000 0.00000 2.06425 A1 1.94969 -0.00000 -0.00000 0.00003 0.00003 1.94972 A2 1.88606 -0.00069 0.00000 -0.00001 -0.00000 1.88606 A3 1.85491 0.00072 -0.00000 -0.00000 -0.00000 1.85490 A4 1.95689 -0.00038 0.00000 0.00000 0.00000 1.95689 A5 1.94153 0.00038 -0.00000 -0.00001 -0.00001 1.94152 A6 1.86977 0.00000 0.00000 -0.00002 -0.00002 1.86976 A7 1.94969 -0.00000 -0.00000 0.00003 0.00003 1.94971 A8 1.95689 -0.00038 0.00000 0.00000 0.00000 1.95689 A9 1.94153 0.00038 -0.00000 -0.00001 -0.00001 1.94153 A10 1.88606 -0.00069 0.00000 -0.00001 -0.00000 1.88606 A11 1.85491 0.00072 -0.00000 -0.00000 -0.00000 1.85491 A12 1.86977 0.00000 0.00000 -0.00002 -0.00002 1.86975 D1 2.38237 0.00212 0.00000 0.00000 0.00000 2.38237 D2 -1.78071 0.00096 0.00000 0.00001 0.00002 -1.78069 D3 0.31268 0.00096 0.00000 -0.00001 -0.00001 0.31267 D4 -1.78071 0.00096 0.00000 0.00001 0.00002 -1.78069 D5 0.33940 -0.00021 0.00000 0.00003 0.00003 0.33943 D6 2.43279 -0.00020 0.00000 0.00000 0.00001 2.43280 D7 0.31269 0.00096 0.00000 -0.00001 -0.00001 0.31268 D8 2.43279 -0.00020 0.00000 0.00000 0.00001 2.43280 D9 -1.75700 -0.00020 0.00000 -0.00003 -0.00002 -1.75702 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000033 0.001800 YES RMS Displacement 0.000011 0.001200 YES Predicted change in Energy=-6.312158D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0917 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5398 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0912 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0924 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0917 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0912 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0924 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.709 -DE/DX = 0.0 ! ! A2 A(1,2,5) 108.0634 -DE/DX = -0.0007 ! ! A3 A(1,2,6) 106.2782 -DE/DX = 0.0007 ! ! A4 A(3,2,5) 112.1217 -DE/DX = -0.0004 ! ! A5 A(3,2,6) 111.2415 -DE/DX = 0.0004 ! ! A6 A(5,2,6) 107.1301 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.7087 -DE/DX = 0.0 ! ! A8 A(2,3,7) 112.1216 -DE/DX = -0.0004 ! ! A9 A(2,3,8) 111.2416 -DE/DX = 0.0004 ! ! A10 A(4,3,7) 108.0635 -DE/DX = -0.0007 ! ! A11 A(4,3,8) 106.2786 -DE/DX = 0.0007 ! ! A12 A(7,3,8) 107.13 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 136.4998 -DE/DX = 0.0021 ! ! D2 D(1,2,3,7) -102.0271 -DE/DX = 0.001 ! ! D3 D(1,2,3,8) 17.9155 -DE/DX = 0.001 ! ! D4 D(5,2,3,4) -102.0269 -DE/DX = 0.001 ! ! D5 D(5,2,3,7) 19.4462 -DE/DX = -0.0002 ! ! D6 D(5,2,3,8) 139.3887 -DE/DX = -0.0002 ! ! D7 D(6,2,3,4) 17.9157 -DE/DX = 0.001 ! ! D8 D(6,2,3,7) 139.3888 -DE/DX = -0.0002 ! ! D9 D(6,2,3,8) -100.6687 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00083620 RMS(Int)= 0.00126431 Iteration 2 RMS(Cart)= 0.00000110 RMS(Int)= 0.00126431 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126431 Iteration 1 RMS(Cart)= 0.00049111 RMS(Int)= 0.00074241 Iteration 2 RMS(Cart)= 0.00028848 RMS(Int)= 0.00082750 Iteration 3 RMS(Cart)= 0.00016945 RMS(Int)= 0.00094221 Iteration 4 RMS(Cart)= 0.00009953 RMS(Int)= 0.00102468 Iteration 5 RMS(Cart)= 0.00005846 RMS(Int)= 0.00107706 Iteration 6 RMS(Cart)= 0.00003434 RMS(Int)= 0.00110897 Iteration 7 RMS(Cart)= 0.00002017 RMS(Int)= 0.00112808 Iteration 8 RMS(Cart)= 0.00001185 RMS(Int)= 0.00113942 Iteration 9 RMS(Cart)= 0.00000696 RMS(Int)= 0.00114612 Iteration 10 RMS(Cart)= 0.00000409 RMS(Int)= 0.00115007 Iteration 11 RMS(Cart)= 0.00000240 RMS(Int)= 0.00115240 Iteration 12 RMS(Cart)= 0.00000141 RMS(Int)= 0.00115376 Iteration 13 RMS(Cart)= 0.00000083 RMS(Int)= 0.00115456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.236254 -0.945856 0.603179 2 6 0 -0.000898 -0.001430 1.097585 3 6 0 1.428921 0.001431 1.669132 4 1 0 1.940226 0.945858 1.473193 5 1 0 -0.751402 0.168224 1.871380 6 1 0 -0.130255 0.781364 0.346764 7 1 0 1.439232 -0.168223 2.747051 8 1 0 2.040191 -0.781366 1.214368 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091682 0.000000 3 C 2.192354 1.539824 0.000000 4 H 3.012071 2.192350 1.091681 0.000000 5 H 1.764903 1.091236 2.196026 2.829864 0.000000 6 H 1.749363 1.092351 2.188146 2.362793 1.756763 7 H 2.829867 2.196026 1.091236 1.764904 2.383038 8 H 2.362797 2.188146 1.092352 1.749367 3.020990 6 7 8 6 H 0.000000 7 H 3.020989 0.000000 8 H 2.811707 1.756762 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.2143144 19.7078340 19.6765075 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0765909783 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.70D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000539 0.000400 -0.001348 Rot= 1.000000 -0.000033 0.000000 0.000084 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8549718816 A.U. after 6 cycles NFock= 6 Conv=0.30D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000807966 -0.000869019 0.002032183 2 6 0.000796509 0.001281907 -0.001957219 3 6 0.000772102 -0.001281921 -0.001966895 4 1 -0.000815459 0.000868963 0.002029134 5 1 -0.000036112 0.000168672 0.000017515 6 1 0.000073868 -0.000162162 -0.000082133 7 1 0.000013993 -0.000168548 0.000037673 8 1 0.000003065 0.000162108 -0.000110259 ------------------------------------------------------------------- Cartesian Forces: Max 0.002032183 RMS 0.000988029 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001829832 RMS 0.000541712 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 275 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01148 0.05235 0.05308 0.05373 0.15954 Eigenvalues --- 0.16000 0.16000 0.16000 0.16067 0.16557 Eigenvalues --- 0.28266 0.34628 0.34636 0.34636 0.34636 Eigenvalues --- 0.34640 0.355131000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.12969846D-06 EMin= 1.14811980D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00367669 RMS(Int)= 0.00001084 Iteration 2 RMS(Cart)= 0.00001002 RMS(Int)= 0.00000216 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000216 Iteration 1 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06298 0.00001 0.00000 0.00002 0.00002 2.06300 R2 2.90985 -0.00003 0.00000 -0.00030 -0.00030 2.90954 R3 2.06214 0.00006 0.00000 0.00001 0.00001 2.06214 R4 2.06424 -0.00007 0.00000 0.00005 0.00005 2.06429 R5 2.06298 0.00001 0.00000 0.00002 0.00002 2.06300 R6 2.06214 0.00006 0.00000 0.00001 0.00001 2.06214 R7 2.06425 -0.00007 0.00000 0.00005 0.00005 2.06429 A1 1.94969 -0.00001 0.00000 -0.00007 -0.00007 1.94962 A2 1.88322 -0.00057 0.00000 0.00324 0.00324 1.88646 A3 1.85786 0.00059 0.00000 -0.00317 -0.00318 1.85468 A4 1.95534 -0.00030 0.00000 0.00164 0.00164 1.95698 A5 1.94309 0.00029 0.00000 -0.00182 -0.00182 1.94127 A6 1.86977 0.00001 0.00000 0.00008 0.00008 1.86985 A7 1.94969 -0.00001 0.00000 -0.00007 -0.00007 1.94962 A8 1.95534 -0.00030 0.00000 0.00164 0.00164 1.95698 A9 1.94309 0.00029 0.00000 -0.00182 -0.00182 1.94127 A10 1.88322 -0.00057 0.00000 0.00324 0.00324 1.88646 A11 1.85786 0.00059 0.00000 -0.00317 -0.00318 1.85468 A12 1.86977 0.00001 0.00000 0.00008 0.00008 1.86985 D1 2.39110 0.00183 0.00000 0.00000 0.00000 2.39110 D2 -1.77677 0.00088 0.00000 0.00531 0.00531 -1.77146 D3 0.31664 0.00090 0.00000 0.00528 0.00528 0.32191 D4 -1.77677 0.00088 0.00000 0.00531 0.00531 -1.77145 D5 0.33855 -0.00007 0.00000 0.01062 0.01062 0.34918 D6 2.43196 -0.00005 0.00000 0.01059 0.01059 2.44255 D7 0.31664 0.00090 0.00000 0.00528 0.00528 0.32192 D8 2.43196 -0.00005 0.00000 0.01059 0.01059 2.44255 D9 -1.75782 -0.00004 0.00000 0.01056 0.01055 -1.74727 Item Value Threshold Converged? Maximum Force 0.000132 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.008416 0.001800 NO RMS Displacement 0.003678 0.001200 NO Predicted change in Energy=-3.575460D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.236151 -0.946607 0.604875 2 6 0 -0.001398 -0.001900 1.099054 3 6 0 1.428271 0.001901 1.670541 4 1 0 1.938983 0.946610 1.474350 5 1 0 -0.752966 0.172677 1.870722 6 1 0 -0.127768 0.777790 0.344468 7 1 0 1.440818 -0.172676 2.747652 8 1 0 2.039973 -0.777792 1.210990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091693 0.000000 3 C 2.192171 1.539664 0.000000 4 H 3.011887 2.192167 1.091693 0.000000 5 H 1.766993 1.091239 2.197050 2.828899 0.000000 6 H 1.747313 1.092377 2.186717 2.361481 1.756840 7 H 2.828903 2.197050 1.091239 1.766994 2.387669 8 H 2.361486 2.186718 1.092377 1.747317 3.023102 6 7 8 6 H 0.000000 7 H 3.023102 0.000000 8 H 2.805316 1.756839 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.2086356 19.7158860 19.6760934 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0785723031 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.70D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000604 -0.000437 0.001510 Rot= 1.000000 0.000036 -0.000000 -0.000091 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8549754501 A.U. after 6 cycles NFock= 6 Conv=0.49D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000946352 -0.001003723 0.002367607 2 6 0.000947872 0.001525191 -0.002367861 3 6 0.000945504 -0.001525197 -0.002368735 4 1 -0.000946409 0.001003670 0.002367521 5 1 -0.000000906 0.000000545 -0.000000740 6 1 -0.000000774 0.000000637 0.000000770 7 1 0.000001067 -0.000000402 0.000000160 8 1 -0.000000003 -0.000000720 0.000001278 ------------------------------------------------------------------- Cartesian Forces: Max 0.002368735 RMS 0.001166893 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002167069 RMS 0.000637536 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 275 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.57D-06 DEPred=-3.58D-06 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 2.48D-02 DXNew= 5.0454D-01 7.4342D-02 Trust test= 9.98D-01 RLast= 2.48D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01151 0.05217 0.05309 0.05392 0.15950 Eigenvalues --- 0.16000 0.16000 0.16000 0.16067 0.16555 Eigenvalues --- 0.28265 0.34628 0.34636 0.34636 0.34636 Eigenvalues --- 0.34640 0.355121000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.15050071D-02 Quartic linear search produced a step of 0.00027. Iteration 1 RMS(Cart)= 0.00001143 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06300 0.00000 0.00000 0.00000 0.00000 2.06300 R2 2.90954 -0.00000 -0.00000 -0.00000 -0.00000 2.90954 R3 2.06214 0.00000 0.00000 0.00000 0.00000 2.06214 R4 2.06429 0.00000 0.00000 0.00000 0.00000 2.06429 R5 2.06300 0.00000 0.00000 0.00000 0.00000 2.06300 R6 2.06214 0.00000 0.00000 0.00000 0.00000 2.06214 R7 2.06429 0.00000 0.00000 0.00000 0.00000 2.06429 A1 1.94962 -0.00000 -0.00000 0.00003 0.00003 1.94965 A2 1.88646 -0.00071 0.00000 -0.00001 -0.00000 1.88645 A3 1.85468 0.00073 -0.00000 -0.00000 -0.00000 1.85468 A4 1.95698 -0.00039 0.00000 0.00000 0.00000 1.95698 A5 1.94127 0.00039 -0.00000 -0.00001 -0.00001 1.94126 A6 1.86985 0.00000 0.00000 -0.00002 -0.00002 1.86983 A7 1.94962 -0.00000 -0.00000 0.00003 0.00003 1.94965 A8 1.95698 -0.00039 0.00000 0.00000 0.00000 1.95698 A9 1.94127 0.00039 -0.00000 -0.00001 -0.00001 1.94126 A10 1.88646 -0.00071 0.00000 -0.00001 -0.00000 1.88646 A11 1.85468 0.00073 -0.00000 -0.00000 -0.00000 1.85468 A12 1.86985 0.00000 0.00000 -0.00002 -0.00002 1.86983 D1 2.39110 0.00217 0.00000 0.00000 0.00000 2.39110 D2 -1.77146 0.00097 0.00000 0.00001 0.00002 -1.77144 D3 0.32191 0.00098 0.00000 -0.00001 -0.00001 0.32190 D4 -1.77145 0.00097 0.00000 0.00001 0.00002 -1.77144 D5 0.34918 -0.00022 0.00000 0.00003 0.00003 0.34921 D6 2.44255 -0.00021 0.00000 0.00000 0.00000 2.44255 D7 0.32192 0.00098 0.00000 -0.00001 -0.00001 0.32191 D8 2.44255 -0.00021 0.00000 0.00000 0.00000 2.44256 D9 -1.74727 -0.00020 0.00000 -0.00003 -0.00002 -1.74729 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000033 0.001800 YES RMS Displacement 0.000011 0.001200 YES Predicted change in Energy=-6.436874D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0917 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5397 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0912 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0924 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0917 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0912 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0924 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.7052 -DE/DX = 0.0 ! ! A2 A(1,2,5) 108.0861 -DE/DX = -0.0007 ! ! A3 A(1,2,6) 106.2652 -DE/DX = 0.0007 ! ! A4 A(3,2,5) 112.1266 -DE/DX = -0.0004 ! ! A5 A(3,2,6) 111.2266 -DE/DX = 0.0004 ! ! A6 A(5,2,6) 107.1346 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.7049 -DE/DX = 0.0 ! ! A8 A(2,3,7) 112.1265 -DE/DX = -0.0004 ! ! A9 A(2,3,8) 111.2266 -DE/DX = 0.0004 ! ! A10 A(4,3,7) 108.0862 -DE/DX = -0.0007 ! ! A11 A(4,3,8) 106.2656 -DE/DX = 0.0007 ! ! A12 A(7,3,8) 107.1345 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 136.9998 -DE/DX = 0.0022 ! ! D2 D(1,2,3,7) -101.4969 -DE/DX = 0.001 ! ! D3 D(1,2,3,8) 18.4443 -DE/DX = 0.001 ! ! D4 D(5,2,3,4) -101.4968 -DE/DX = 0.001 ! ! D5 D(5,2,3,7) 20.0064 -DE/DX = -0.0002 ! ! D6 D(5,2,3,8) 139.9477 -DE/DX = -0.0002 ! ! D7 D(6,2,3,4) 18.4446 -DE/DX = 0.001 ! ! D8 D(6,2,3,7) 139.9478 -DE/DX = -0.0002 ! ! D9 D(6,2,3,8) -100.1109 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00083671 RMS(Int)= 0.00126433 Iteration 2 RMS(Cart)= 0.00000109 RMS(Int)= 0.00126433 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126433 Iteration 1 RMS(Cart)= 0.00049142 RMS(Int)= 0.00074244 Iteration 2 RMS(Cart)= 0.00028867 RMS(Int)= 0.00082754 Iteration 3 RMS(Cart)= 0.00016957 RMS(Int)= 0.00094226 Iteration 4 RMS(Cart)= 0.00009960 RMS(Int)= 0.00102473 Iteration 5 RMS(Cart)= 0.00005850 RMS(Int)= 0.00107712 Iteration 6 RMS(Cart)= 0.00003436 RMS(Int)= 0.00110905 Iteration 7 RMS(Cart)= 0.00002018 RMS(Int)= 0.00112816 Iteration 8 RMS(Cart)= 0.00001186 RMS(Int)= 0.00113950 Iteration 9 RMS(Cart)= 0.00000696 RMS(Int)= 0.00114620 Iteration 10 RMS(Cart)= 0.00000409 RMS(Int)= 0.00115015 Iteration 11 RMS(Cart)= 0.00000240 RMS(Int)= 0.00115248 Iteration 12 RMS(Cart)= 0.00000141 RMS(Int)= 0.00115384 Iteration 13 RMS(Cart)= 0.00000083 RMS(Int)= 0.00115465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.237652 -0.947572 0.607220 2 6 0 -0.000884 -0.001474 1.097768 3 6 0 1.428785 0.001475 1.669255 4 1 0 1.938453 0.947574 1.477084 5 1 0 -0.751162 0.173023 1.870709 6 1 0 -0.128595 0.778226 0.343418 7 1 0 1.439520 -0.173022 2.746399 8 1 0 2.041296 -0.778228 1.210799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091694 0.000000 3 C 2.192172 1.539662 0.000000 4 H 3.013914 2.192168 1.091694 0.000000 5 H 1.765171 1.091240 2.195946 2.826464 0.000000 6 H 1.749246 1.092377 2.187834 2.363592 1.756838 7 H 2.826468 2.195945 1.091240 1.765172 2.384464 8 H 2.363597 2.187835 1.092377 1.749250 3.022942 6 7 8 6 H 0.000000 7 H 3.022942 0.000000 8 H 2.807727 1.756837 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.2071856 19.7118674 19.6800895 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0784552327 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.70D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000540 0.000395 -0.001350 Rot= 1.000000 -0.000033 0.000000 0.000083 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8550181519 A.U. after 6 cycles NFock= 6 Conv=0.30D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000827476 -0.000878832 0.002081901 2 6 0.000816614 0.001298281 -0.002006987 3 6 0.000791845 -0.001298294 -0.002016816 4 1 -0.000835589 0.000878768 0.002078570 5 1 -0.000035601 0.000168656 0.000016972 6 1 0.000073256 -0.000162557 -0.000081316 7 1 0.000014012 -0.000168511 0.000036923 8 1 0.000002939 0.000162489 -0.000109247 ------------------------------------------------------------------- Cartesian Forces: Max 0.002081901 RMS 0.001009940 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001872150 RMS 0.000554088 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 276 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01151 0.05234 0.05309 0.05375 0.15953 Eigenvalues --- 0.16000 0.16000 0.16000 0.16067 0.16555 Eigenvalues --- 0.28265 0.34628 0.34636 0.34636 0.34636 Eigenvalues --- 0.34640 0.355121000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.09124836D-06 EMin= 1.15069949D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00366400 RMS(Int)= 0.00001077 Iteration 2 RMS(Cart)= 0.00000994 RMS(Int)= 0.00000214 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000214 Iteration 1 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06300 0.00001 0.00000 0.00002 0.00002 2.06302 R2 2.90954 -0.00003 0.00000 -0.00031 -0.00031 2.90923 R3 2.06214 0.00006 0.00000 0.00001 0.00001 2.06215 R4 2.06429 -0.00007 0.00000 0.00005 0.00005 2.06434 R5 2.06300 0.00001 0.00000 0.00002 0.00002 2.06302 R6 2.06214 0.00006 0.00000 0.00001 0.00001 2.06215 R7 2.06429 -0.00007 0.00000 0.00005 0.00005 2.06434 A1 1.94963 -0.00001 0.00000 -0.00007 -0.00007 1.94956 A2 1.88362 -0.00058 0.00000 0.00323 0.00323 1.88684 A3 1.85763 0.00060 0.00000 -0.00316 -0.00316 1.85447 A4 1.95542 -0.00030 0.00000 0.00164 0.00163 1.95706 A5 1.94283 0.00030 0.00000 -0.00182 -0.00182 1.94101 A6 1.86985 0.00001 0.00000 0.00008 0.00009 1.86993 A7 1.94962 -0.00001 0.00000 -0.00007 -0.00007 1.94955 A8 1.95542 -0.00030 0.00000 0.00164 0.00163 1.95706 A9 1.94283 0.00030 0.00000 -0.00182 -0.00182 1.94101 A10 1.88362 -0.00058 0.00000 0.00323 0.00323 1.88684 A11 1.85764 0.00060 0.00000 -0.00316 -0.00316 1.85447 A12 1.86985 0.00001 0.00000 0.00008 0.00009 1.86993 D1 2.39982 0.00187 0.00000 0.00000 0.00000 2.39982 D2 -1.76752 0.00090 0.00000 0.00529 0.00529 -1.76222 D3 0.32587 0.00092 0.00000 0.00526 0.00526 0.33112 D4 -1.76751 0.00090 0.00000 0.00529 0.00529 -1.76222 D5 0.34833 -0.00007 0.00000 0.01058 0.01058 0.35892 D6 2.44171 -0.00006 0.00000 0.01055 0.01055 2.45226 D7 0.32587 0.00092 0.00000 0.00526 0.00526 0.33113 D8 2.44172 -0.00006 0.00000 0.01055 0.01055 2.45227 D9 -1.74809 -0.00004 0.00000 0.01052 0.01051 -1.73757 Item Value Threshold Converged? Maximum Force 0.000132 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.008385 0.001800 NO RMS Displacement 0.003665 0.001200 NO Predicted change in Energy=-3.556430D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.237554 -0.948312 0.608911 2 6 0 -0.001381 -0.001937 1.099234 3 6 0 1.428134 0.001937 1.670660 4 1 0 1.937216 0.948315 1.478241 5 1 0 -0.752712 0.177460 1.870034 6 1 0 -0.126112 0.774653 0.341149 7 1 0 1.441108 -0.177460 2.746978 8 1 0 2.041061 -0.774654 1.207444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091706 0.000000 3 C 2.191985 1.539499 0.000000 4 H 3.013727 2.191982 1.091705 0.000000 5 H 1.767253 1.091244 2.196963 2.825497 0.000000 6 H 1.747204 1.092402 2.186406 2.362300 1.756916 7 H 2.825500 2.196962 1.091244 1.767254 2.389109 8 H 2.362305 2.186407 1.092402 1.747208 3.025015 6 7 8 6 H 0.000000 7 H 3.025014 0.000000 8 H 2.801332 1.756915 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.2014131 19.7199254 19.6798024 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0804712170 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.70D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000603 -0.000429 0.001507 Rot= 1.000000 0.000036 -0.000000 -0.000090 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8550217013 A.U. after 6 cycles NFock= 6 Conv=0.49D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000965668 -0.001011137 0.002416012 2 6 0.000967129 0.001536452 -0.002416267 3 6 0.000964925 -0.001536458 -0.002417085 4 1 -0.000965775 0.001011077 0.002415870 5 1 -0.000000907 0.000000553 -0.000000757 6 1 -0.000000805 0.000000637 0.000000778 7 1 0.000001095 -0.000000391 0.000000145 8 1 0.000000006 -0.000000734 0.000001304 ------------------------------------------------------------------- Cartesian Forces: Max 0.002417085 RMS 0.001187643 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002207566 RMS 0.000649465 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 276 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.55D-06 DEPred=-3.56D-06 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 2.47D-02 DXNew= 5.0454D-01 7.4057D-02 Trust test= 9.98D-01 RLast= 2.47D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01153 0.05216 0.05310 0.05394 0.15950 Eigenvalues --- 0.16000 0.16000 0.16000 0.16066 0.16554 Eigenvalues --- 0.28264 0.34628 0.34636 0.34636 0.34636 Eigenvalues --- 0.34640 0.355111000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.15314445D-02 Quartic linear search produced a step of 0.00025. Iteration 1 RMS(Cart)= 0.00001159 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06302 0.00000 0.00000 0.00000 0.00000 2.06303 R2 2.90923 -0.00000 -0.00000 -0.00000 -0.00000 2.90923 R3 2.06215 0.00000 0.00000 0.00000 0.00000 2.06215 R4 2.06434 0.00000 0.00000 0.00000 0.00000 2.06434 R5 2.06302 0.00000 0.00000 0.00000 0.00000 2.06302 R6 2.06215 0.00000 0.00000 0.00000 0.00000 2.06215 R7 2.06434 0.00000 0.00000 0.00000 0.00000 2.06434 A1 1.94956 -0.00000 -0.00000 0.00003 0.00003 1.94959 A2 1.88684 -0.00072 0.00000 -0.00001 -0.00001 1.88684 A3 1.85447 0.00075 -0.00000 -0.00000 -0.00000 1.85446 A4 1.95706 -0.00039 0.00000 0.00000 0.00000 1.95706 A5 1.94101 0.00040 -0.00000 -0.00001 -0.00001 1.94101 A6 1.86993 0.00000 0.00000 -0.00002 -0.00002 1.86991 A7 1.94955 -0.00000 -0.00000 0.00003 0.00003 1.94958 A8 1.95706 -0.00039 0.00000 0.00000 0.00000 1.95706 A9 1.94101 0.00040 -0.00000 -0.00001 -0.00001 1.94101 A10 1.88684 -0.00072 0.00000 -0.00001 -0.00001 1.88684 A11 1.85447 0.00075 -0.00000 -0.00000 -0.00000 1.85447 A12 1.86993 0.00000 0.00000 -0.00002 -0.00002 1.86991 D1 2.39982 0.00221 0.00000 0.00000 0.00000 2.39983 D2 -1.76222 0.00099 0.00000 0.00001 0.00002 -1.76221 D3 0.33112 0.00100 0.00000 -0.00001 -0.00001 0.33111 D4 -1.76222 0.00099 0.00000 0.00001 0.00002 -1.76221 D5 0.35892 -0.00022 0.00000 0.00003 0.00003 0.35895 D6 2.45226 -0.00021 0.00000 0.00000 0.00000 2.45227 D7 0.33113 0.00100 0.00000 -0.00001 -0.00001 0.33112 D8 2.45227 -0.00021 0.00000 0.00000 0.00000 2.45227 D9 -1.73757 -0.00020 0.00000 -0.00003 -0.00002 -1.73759 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000034 0.001800 YES RMS Displacement 0.000012 0.001200 YES Predicted change in Energy=-6.556466D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0917 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5395 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0912 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0924 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0917 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0912 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0924 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.7013 -DE/DX = 0.0 ! ! A2 A(1,2,5) 108.1081 -DE/DX = -0.0007 ! ! A3 A(1,2,6) 106.2531 -DE/DX = 0.0007 ! ! A4 A(3,2,5) 112.1311 -DE/DX = -0.0004 ! ! A5 A(3,2,6) 111.2118 -DE/DX = 0.0004 ! ! A6 A(5,2,6) 107.1393 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.701 -DE/DX = 0.0 ! ! A8 A(2,3,7) 112.131 -DE/DX = -0.0004 ! ! A9 A(2,3,8) 111.2119 -DE/DX = 0.0004 ! ! A10 A(4,3,7) 108.1082 -DE/DX = -0.0007 ! ! A11 A(4,3,8) 106.2534 -DE/DX = 0.0007 ! ! A12 A(7,3,8) 107.1392 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 137.4998 -DE/DX = 0.0022 ! ! D2 D(1,2,3,7) -100.968 -DE/DX = 0.001 ! ! D3 D(1,2,3,8) 18.9721 -DE/DX = 0.001 ! ! D4 D(5,2,3,4) -100.9679 -DE/DX = 0.001 ! ! D5 D(5,2,3,7) 20.5643 -DE/DX = -0.0002 ! ! D6 D(5,2,3,8) 140.5043 -DE/DX = -0.0002 ! ! D7 D(6,2,3,4) 18.9723 -DE/DX = 0.001 ! ! D8 D(6,2,3,7) 140.5045 -DE/DX = -0.0002 ! ! D9 D(6,2,3,8) -99.5555 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00083721 RMS(Int)= 0.00126435 Iteration 2 RMS(Cart)= 0.00000109 RMS(Int)= 0.00126435 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126435 Iteration 1 RMS(Cart)= 0.00049173 RMS(Int)= 0.00074248 Iteration 2 RMS(Cart)= 0.00028886 RMS(Int)= 0.00082758 Iteration 3 RMS(Cart)= 0.00016968 RMS(Int)= 0.00094231 Iteration 4 RMS(Cart)= 0.00009967 RMS(Int)= 0.00102479 Iteration 5 RMS(Cart)= 0.00005855 RMS(Int)= 0.00107719 Iteration 6 RMS(Cart)= 0.00003439 RMS(Int)= 0.00110912 Iteration 7 RMS(Cart)= 0.00002020 RMS(Int)= 0.00112824 Iteration 8 RMS(Cart)= 0.00001187 RMS(Int)= 0.00113958 Iteration 9 RMS(Cart)= 0.00000697 RMS(Int)= 0.00114629 Iteration 10 RMS(Cart)= 0.00000409 RMS(Int)= 0.00115024 Iteration 11 RMS(Cart)= 0.00000240 RMS(Int)= 0.00115256 Iteration 12 RMS(Cart)= 0.00000141 RMS(Int)= 0.00115393 Iteration 13 RMS(Cart)= 0.00000083 RMS(Int)= 0.00115473 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.239051 -0.949266 0.611263 2 6 0 -0.000866 -0.001516 1.097946 3 6 0 1.428649 0.001516 1.669372 4 1 0 1.936680 0.949269 1.480977 5 1 0 -0.750906 0.177802 1.870021 6 1 0 -0.126945 0.775085 0.340095 7 1 0 1.439809 -0.177801 2.745724 8 1 0 2.042391 -0.775087 1.207255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091707 0.000000 3 C 2.191987 1.539497 0.000000 4 H 3.015733 2.191983 1.091707 0.000000 5 H 1.765432 1.091244 2.195859 2.823054 0.000000 6 H 1.749139 1.092402 2.187523 2.364424 1.756914 7 H 2.823058 2.195858 1.091244 1.765433 2.385904 8 H 2.364429 2.187524 1.092403 1.749143 3.024858 6 7 8 6 H 0.000000 7 H 3.024857 0.000000 8 H 2.803751 1.756913 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.1999312 19.7159402 19.6837601 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0803503512 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.70D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000541 0.000391 -0.001353 Rot= 1.000000 -0.000033 0.000000 0.000082 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8550652619 A.U. after 6 cycles NFock= 6 Conv=0.30D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000846273 -0.000887393 0.002129802 2 6 0.000835990 0.001312719 -0.002054953 3 6 0.000810873 -0.001312732 -0.002064931 4 1 -0.000854983 0.000887321 0.002126196 5 1 -0.000035093 0.000168638 0.000016433 6 1 0.000072641 -0.000162941 -0.000080496 7 1 0.000014032 -0.000168472 0.000036178 8 1 0.000002812 0.000162859 -0.000108230 ------------------------------------------------------------------- Cartesian Forces: Max 0.002129802 RMS 0.001030873 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001912703 RMS 0.000565953 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 277 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01153 0.05233 0.05310 0.05378 0.15953 Eigenvalues --- 0.16000 0.16000 0.16000 0.16066 0.16554 Eigenvalues --- 0.28264 0.34628 0.34636 0.34636 0.34636 Eigenvalues --- 0.34640 0.355111000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.05236607D-06 EMin= 1.15334538D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00365108 RMS(Int)= 0.00001069 Iteration 2 RMS(Cart)= 0.00000986 RMS(Int)= 0.00000213 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000213 Iteration 1 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06303 0.00001 0.00000 0.00002 0.00002 2.06305 R2 2.90923 -0.00003 0.00000 -0.00031 -0.00031 2.90891 R3 2.06215 0.00006 0.00000 0.00001 0.00001 2.06216 R4 2.06434 -0.00007 0.00000 0.00005 0.00005 2.06439 R5 2.06303 0.00001 0.00000 0.00002 0.00002 2.06305 R6 2.06215 0.00006 0.00000 0.00001 0.00001 2.06216 R7 2.06434 -0.00007 0.00000 0.00005 0.00005 2.06439 A1 1.94956 -0.00001 0.00000 -0.00007 -0.00007 1.94949 A2 1.88400 -0.00059 0.00000 0.00322 0.00321 1.88722 A3 1.85742 0.00062 0.00000 -0.00315 -0.00315 1.85427 A4 1.95550 -0.00031 0.00000 0.00163 0.00163 1.95713 A5 1.94257 0.00031 0.00000 -0.00181 -0.00181 1.94076 A6 1.86993 0.00001 0.00000 0.00009 0.00009 1.87002 A7 1.94955 -0.00001 0.00000 -0.00007 -0.00007 1.94948 A8 1.95550 -0.00031 0.00000 0.00163 0.00163 1.95713 A9 1.94257 0.00031 0.00000 -0.00181 -0.00181 1.94076 A10 1.88400 -0.00059 0.00000 0.00322 0.00321 1.88722 A11 1.85742 0.00062 0.00000 -0.00315 -0.00315 1.85427 A12 1.86993 0.00001 0.00000 0.00009 0.00009 1.87001 D1 2.40855 0.00191 0.00000 0.00000 0.00000 2.40855 D2 -1.75828 0.00092 0.00000 0.00527 0.00527 -1.75301 D3 0.33508 0.00093 0.00000 0.00524 0.00524 0.34032 D4 -1.75828 0.00092 0.00000 0.00527 0.00527 -1.75301 D5 0.35807 -0.00008 0.00000 0.01054 0.01054 0.36861 D6 2.45143 -0.00006 0.00000 0.01051 0.01051 2.46194 D7 0.33508 0.00093 0.00000 0.00524 0.00524 0.34032 D8 2.45143 -0.00006 0.00000 0.01051 0.01051 2.46194 D9 -1.73839 -0.00004 0.00000 0.01048 0.01047 -1.72792 Item Value Threshold Converged? Maximum Force 0.000132 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.008354 0.001800 NO RMS Displacement 0.003652 0.001200 NO Predicted change in Energy=-3.537177D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.238957 -0.949996 0.612948 2 6 0 -0.001361 -0.001970 1.099410 3 6 0 1.427998 0.001971 1.670773 4 1 0 1.935450 0.949998 1.482133 5 1 0 -0.752441 0.182223 1.869329 6 1 0 -0.124466 0.771512 0.337855 7 1 0 1.441398 -0.182222 2.746281 8 1 0 2.042140 -0.771514 1.203923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091719 0.000000 3 C 2.191797 1.539331 0.000000 4 H 3.015544 2.191794 1.091718 0.000000 5 H 1.767506 1.091248 2.196869 2.822084 0.000000 6 H 1.747105 1.092427 2.186095 2.363151 1.756994 7 H 2.822088 2.196868 1.091249 1.767507 2.390564 8 H 2.363156 2.186096 1.092427 1.747109 3.026890 6 7 8 6 H 0.000000 7 H 3.026889 0.000000 8 H 2.797353 1.756993 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.1940702 19.7240004 19.6835964 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0823990774 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.70D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000601 -0.000422 0.001504 Rot= 1.000000 0.000035 -0.000000 -0.000088 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8550687919 A.U. after 6 cycles NFock= 6 Conv=0.49D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000984247 -0.001017308 0.002462566 2 6 0.000985649 0.001545818 -0.002462819 3 6 0.000983601 -0.001545824 -0.002463586 4 1 -0.000984398 0.001017241 0.002462369 5 1 -0.000000907 0.000000562 -0.000000772 6 1 -0.000000835 0.000000637 0.000000786 7 1 0.000001122 -0.000000379 0.000000129 8 1 0.000000015 -0.000000747 0.000001328 ------------------------------------------------------------------- Cartesian Forces: Max 0.002463586 RMS 0.001207404 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002246277 RMS 0.000660870 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 277 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.53D-06 DEPred=-3.54D-06 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 2.46D-02 DXNew= 5.0454D-01 7.3768D-02 Trust test= 9.98D-01 RLast= 2.46D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01156 0.05215 0.05311 0.05397 0.15949 Eigenvalues --- 0.16000 0.16000 0.16000 0.16066 0.16553 Eigenvalues --- 0.28263 0.34628 0.34636 0.34636 0.34636 Eigenvalues --- 0.34640 0.355101000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.15585176D-02 Quartic linear search produced a step of 0.00023. Iteration 1 RMS(Cart)= 0.00001174 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06305 0.00000 0.00000 0.00000 0.00000 2.06305 R2 2.90891 -0.00000 -0.00000 -0.00000 -0.00000 2.90891 R3 2.06216 0.00000 0.00000 0.00000 0.00000 2.06216 R4 2.06439 0.00000 0.00000 0.00000 0.00000 2.06439 R5 2.06305 0.00000 0.00000 0.00000 0.00000 2.06305 R6 2.06216 0.00000 0.00000 0.00000 0.00000 2.06216 R7 2.06439 0.00000 0.00000 0.00000 0.00000 2.06439 A1 1.94949 -0.00000 -0.00000 0.00003 0.00003 1.94952 A2 1.88722 -0.00073 0.00000 -0.00001 -0.00001 1.88721 A3 1.85427 0.00076 -0.00000 -0.00000 -0.00000 1.85426 A4 1.95713 -0.00040 0.00000 0.00000 0.00000 1.95713 A5 1.94076 0.00040 -0.00000 -0.00001 -0.00001 1.94075 A6 1.87002 0.00000 0.00000 -0.00002 -0.00002 1.87000 A7 1.94948 -0.00000 -0.00000 0.00003 0.00003 1.94951 A8 1.95713 -0.00040 0.00000 0.00000 0.00000 1.95713 A9 1.94076 0.00040 -0.00000 -0.00001 -0.00001 1.94075 A10 1.88722 -0.00073 0.00000 -0.00001 -0.00001 1.88721 A11 1.85427 0.00076 -0.00000 -0.00000 -0.00000 1.85427 A12 1.87001 0.00000 0.00000 -0.00002 -0.00002 1.87000 D1 2.40855 0.00225 0.00000 0.00000 0.00000 2.40855 D2 -1.75301 0.00101 0.00000 0.00002 0.00002 -1.75300 D3 0.34032 0.00102 0.00000 -0.00001 -0.00001 0.34030 D4 -1.75301 0.00101 0.00000 0.00002 0.00002 -1.75299 D5 0.36861 -0.00023 0.00000 0.00003 0.00003 0.36864 D6 2.46194 -0.00022 0.00000 0.00000 0.00000 2.46194 D7 0.34032 0.00102 0.00000 -0.00001 -0.00001 0.34031 D8 2.46194 -0.00022 0.00000 0.00000 0.00000 2.46195 D9 -1.72792 -0.00021 0.00000 -0.00003 -0.00002 -1.72794 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000034 0.001800 YES RMS Displacement 0.000012 0.001200 YES Predicted change in Energy=-6.670885D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0917 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5393 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0912 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0924 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0917 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0912 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0924 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.6973 -DE/DX = 0.0 ! ! A2 A(1,2,5) 108.1295 -DE/DX = -0.0007 ! ! A3 A(1,2,6) 106.2417 -DE/DX = 0.0008 ! ! A4 A(3,2,5) 112.1352 -DE/DX = -0.0004 ! ! A5 A(3,2,6) 111.1973 -DE/DX = 0.0004 ! ! A6 A(5,2,6) 107.1441 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.697 -DE/DX = 0.0 ! ! A8 A(2,3,7) 112.1351 -DE/DX = -0.0004 ! ! A9 A(2,3,8) 111.1974 -DE/DX = 0.0004 ! ! A10 A(4,3,7) 108.1296 -DE/DX = -0.0007 ! ! A11 A(4,3,8) 106.242 -DE/DX = 0.0008 ! ! A12 A(7,3,8) 107.1439 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 137.9998 -DE/DX = 0.0022 ! ! D2 D(1,2,3,7) -100.4403 -DE/DX = 0.001 ! ! D3 D(1,2,3,8) 19.4986 -DE/DX = 0.001 ! ! D4 D(5,2,3,4) -100.4402 -DE/DX = 0.001 ! ! D5 D(5,2,3,7) 21.1197 -DE/DX = -0.0002 ! ! D6 D(5,2,3,8) 141.0587 -DE/DX = -0.0002 ! ! D7 D(6,2,3,4) 19.4989 -DE/DX = 0.001 ! ! D8 D(6,2,3,7) 141.0588 -DE/DX = -0.0002 ! ! D9 D(6,2,3,8) -99.0023 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00083770 RMS(Int)= 0.00126437 Iteration 2 RMS(Cart)= 0.00000109 RMS(Int)= 0.00126437 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126437 Iteration 1 RMS(Cart)= 0.00049204 RMS(Int)= 0.00074252 Iteration 2 RMS(Cart)= 0.00028905 RMS(Int)= 0.00082762 Iteration 3 RMS(Cart)= 0.00016980 RMS(Int)= 0.00094236 Iteration 4 RMS(Cart)= 0.00009975 RMS(Int)= 0.00102485 Iteration 5 RMS(Cart)= 0.00005859 RMS(Int)= 0.00107726 Iteration 6 RMS(Cart)= 0.00003442 RMS(Int)= 0.00110920 Iteration 7 RMS(Cart)= 0.00002022 RMS(Int)= 0.00112832 Iteration 8 RMS(Cart)= 0.00001188 RMS(Int)= 0.00113967 Iteration 9 RMS(Cart)= 0.00000698 RMS(Int)= 0.00114637 Iteration 10 RMS(Cart)= 0.00000410 RMS(Int)= 0.00115032 Iteration 11 RMS(Cart)= 0.00000241 RMS(Int)= 0.00115265 Iteration 12 RMS(Cart)= 0.00000141 RMS(Int)= 0.00115402 Iteration 13 RMS(Cart)= 0.00000083 RMS(Int)= 0.00115482 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.240451 -0.950940 0.615307 2 6 0 -0.000846 -0.001554 1.098119 3 6 0 1.428514 0.001555 1.669483 4 1 0 1.934907 0.950942 1.484871 5 1 0 -0.750634 0.182560 1.869315 6 1 0 -0.125305 0.771940 0.336796 7 1 0 1.440098 -0.182559 2.745026 8 1 0 2.043477 -0.771942 1.203734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091720 0.000000 3 C 2.191798 1.539330 0.000000 4 H 3.017529 2.191795 1.091720 0.000000 5 H 1.765686 1.091249 2.195765 2.819635 0.000000 6 H 1.749040 1.092427 2.187213 2.365288 1.756992 7 H 2.819638 2.195765 1.091249 1.765687 2.387361 8 H 2.365294 2.187214 1.092427 1.749044 3.026736 6 7 8 6 H 0.000000 7 H 3.026735 0.000000 8 H 2.799779 1.756991 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.1925573 19.7200490 19.6875154 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0822745248 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.70D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000542 0.000386 -0.001355 Rot= 1.000000 -0.000032 0.000000 0.000081 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8551131738 A.U. after 6 cycles NFock= 6 Conv=0.30D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000864344 -0.000894718 0.002175849 2 6 0.000854626 0.001325247 -0.002101079 3 6 0.000829171 -0.001325260 -0.002111203 4 1 -0.000873624 0.000894640 0.002171978 5 1 -0.000034590 0.000168619 0.000015898 6 1 0.000072023 -0.000163316 -0.000079672 7 1 0.000014053 -0.000168430 0.000035437 8 1 0.000002685 0.000163219 -0.000107209 ------------------------------------------------------------------- Cartesian Forces: Max 0.002175849 RMS 0.001050819 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001951471 RMS 0.000577300 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 278 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01156 0.05232 0.05311 0.05381 0.15953 Eigenvalues --- 0.16000 0.16000 0.16000 0.16066 0.16553 Eigenvalues --- 0.28263 0.34628 0.34636 0.34636 0.34636 Eigenvalues --- 0.34640 0.355101000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.01309844D-06 EMin= 1.15605472D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00363795 RMS(Int)= 0.00001061 Iteration 2 RMS(Cart)= 0.00000979 RMS(Int)= 0.00000211 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000211 Iteration 1 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06305 0.00001 0.00000 0.00002 0.00002 2.06307 R2 2.90891 -0.00003 0.00000 -0.00032 -0.00032 2.90859 R3 2.06216 0.00006 0.00000 0.00001 0.00001 2.06217 R4 2.06439 -0.00007 0.00000 0.00005 0.00005 2.06443 R5 2.06305 0.00001 0.00000 0.00002 0.00002 2.06307 R6 2.06216 0.00006 0.00000 0.00001 0.00001 2.06217 R7 2.06439 -0.00007 0.00000 0.00005 0.00005 2.06443 A1 1.94949 -0.00001 0.00000 -0.00007 -0.00007 1.94941 A2 1.88437 -0.00060 0.00000 0.00321 0.00320 1.88758 A3 1.85722 0.00063 0.00000 -0.00314 -0.00314 1.85408 A4 1.95557 -0.00032 0.00000 0.00162 0.00162 1.95719 A5 1.94232 0.00031 0.00000 -0.00181 -0.00181 1.94051 A6 1.87001 0.00001 0.00000 0.00009 0.00009 1.87010 A7 1.94948 -0.00001 0.00000 -0.00007 -0.00007 1.94941 A8 1.95557 -0.00032 0.00000 0.00162 0.00162 1.95719 A9 1.94232 0.00031 0.00000 -0.00181 -0.00181 1.94051 A10 1.88438 -0.00060 0.00000 0.00321 0.00320 1.88758 A11 1.85723 0.00063 0.00000 -0.00314 -0.00314 1.85409 A12 1.87001 0.00001 0.00000 0.00009 0.00009 1.87010 D1 2.41728 0.00195 0.00000 0.00000 0.00000 2.41728 D2 -1.74907 0.00093 0.00000 0.00525 0.00525 -1.74382 D3 0.34427 0.00095 0.00000 0.00522 0.00522 0.34949 D4 -1.74907 0.00093 0.00000 0.00525 0.00525 -1.74382 D5 0.36776 -0.00008 0.00000 0.01050 0.01050 0.37826 D6 2.46110 -0.00007 0.00000 0.01047 0.01047 2.47157 D7 0.34427 0.00095 0.00000 0.00522 0.00522 0.34949 D8 2.46111 -0.00007 0.00000 0.01047 0.01047 2.47157 D9 -1.72873 -0.00005 0.00000 0.01044 0.01043 -1.71830 Item Value Threshold Converged? Maximum Force 0.000131 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.008322 0.001800 NO RMS Displacement 0.003639 0.001200 NO Predicted change in Energy=-3.517722D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.240361 -0.951659 0.616987 2 6 0 -0.001338 -0.002001 1.099581 3 6 0 1.427864 0.002002 1.670881 4 1 0 1.933683 0.951661 1.486026 5 1 0 -0.752156 0.186964 1.868607 6 1 0 -0.122829 0.768369 0.334584 7 1 0 1.441689 -0.186963 2.745561 8 1 0 2.043209 -0.768371 1.200425 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091732 0.000000 3 C 2.191606 1.539162 0.000000 4 H 3.017337 2.191602 1.091732 0.000000 5 H 1.767752 1.091254 2.196768 2.818663 0.000000 6 H 1.747015 1.092451 2.185785 2.364034 1.757074 7 H 2.818667 2.196768 1.091254 1.767753 2.392034 8 H 2.364040 2.185787 1.092452 1.747018 3.028728 6 7 8 6 H 0.000000 7 H 3.028727 0.000000 8 H 2.793379 1.757073 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.1866133 19.7281077 19.6874714 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0843540683 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.70D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000600 -0.000415 0.001501 Rot= 1.000000 0.000035 -0.000000 -0.000087 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8551166842 A.U. after 6 cycles NFock= 6 Conv=0.49D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.001002076 -0.001022254 0.002507235 2 6 0.001003422 0.001553318 -0.002507485 3 6 0.001001519 -0.001553323 -0.002508205 4 1 -0.001002264 0.001022180 0.002506985 5 1 -0.000000907 0.000000569 -0.000000786 6 1 -0.000000865 0.000000636 0.000000793 7 1 0.000001148 -0.000000366 0.000000113 8 1 0.000000024 -0.000000760 0.000001350 ------------------------------------------------------------------- Cartesian Forces: Max 0.002508205 RMS 0.001226170 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002283184 RMS 0.000671746 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 278 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.51D-06 DEPred=-3.52D-06 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 2.45D-02 DXNew= 5.0454D-01 7.3475D-02 Trust test= 9.98D-01 RLast= 2.45D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01159 0.05214 0.05312 0.05399 0.15949 Eigenvalues --- 0.16000 0.16000 0.16000 0.16066 0.16552 Eigenvalues --- 0.28262 0.34628 0.34636 0.34636 0.34636 Eigenvalues --- 0.34639 0.355091000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.15861974D-02 Quartic linear search produced a step of 0.00021. Iteration 1 RMS(Cart)= 0.00001188 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06307 0.00000 0.00000 0.00000 0.00000 2.06308 R2 2.90859 -0.00000 -0.00000 -0.00000 -0.00000 2.90859 R3 2.06217 0.00000 0.00000 0.00000 0.00000 2.06217 R4 2.06443 0.00000 0.00000 0.00000 0.00000 2.06443 R5 2.06307 0.00000 0.00000 0.00000 0.00000 2.06307 R6 2.06217 0.00000 0.00000 0.00000 0.00000 2.06217 R7 2.06443 0.00000 0.00000 0.00000 0.00000 2.06443 A1 1.94941 -0.00000 -0.00000 0.00003 0.00003 1.94944 A2 1.88758 -0.00074 0.00000 -0.00001 -0.00001 1.88757 A3 1.85408 0.00077 -0.00000 -0.00000 -0.00000 1.85408 A4 1.95719 -0.00041 0.00000 0.00000 0.00000 1.95719 A5 1.94051 0.00041 -0.00000 -0.00001 -0.00001 1.94051 A6 1.87010 0.00000 0.00000 -0.00002 -0.00002 1.87008 A7 1.94941 -0.00000 -0.00000 0.00003 0.00003 1.94944 A8 1.95719 -0.00041 0.00000 0.00000 0.00000 1.95719 A9 1.94051 0.00041 -0.00000 -0.00001 -0.00001 1.94051 A10 1.88758 -0.00074 0.00000 -0.00001 -0.00001 1.88757 A11 1.85409 0.00077 -0.00000 -0.00000 -0.00000 1.85409 A12 1.87010 0.00000 0.00000 -0.00002 -0.00002 1.87008 D1 2.41728 0.00228 0.00000 0.00000 0.00000 2.41728 D2 -1.74382 0.00103 0.00000 0.00002 0.00002 -1.74381 D3 0.34949 0.00104 0.00000 -0.00001 -0.00001 0.34947 D4 -1.74382 0.00103 0.00000 0.00002 0.00002 -1.74381 D5 0.37826 -0.00023 0.00000 0.00003 0.00003 0.37829 D6 2.47157 -0.00022 0.00000 0.00000 0.00000 2.47158 D7 0.34949 0.00104 0.00000 -0.00001 -0.00001 0.34948 D8 2.47157 -0.00022 0.00000 0.00000 0.00000 2.47158 D9 -1.71830 -0.00021 0.00000 -0.00003 -0.00002 -1.71833 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000034 0.001800 YES RMS Displacement 0.000012 0.001200 YES Predicted change in Energy=-6.780085D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0917 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5392 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0913 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0925 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0917 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0913 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0925 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.6932 -DE/DX = 0.0 ! ! A2 A(1,2,5) 108.1501 -DE/DX = -0.0007 ! ! A3 A(1,2,6) 106.2312 -DE/DX = 0.0008 ! ! A4 A(3,2,5) 112.1389 -DE/DX = -0.0004 ! ! A5 A(3,2,6) 111.1831 -DE/DX = 0.0004 ! ! A6 A(5,2,6) 107.149 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.6929 -DE/DX = 0.0 ! ! A8 A(2,3,7) 112.1389 -DE/DX = -0.0004 ! ! A9 A(2,3,8) 111.1832 -DE/DX = 0.0004 ! ! A10 A(4,3,7) 108.1502 -DE/DX = -0.0007 ! ! A11 A(4,3,8) 106.2315 -DE/DX = 0.0008 ! ! A12 A(7,3,8) 107.1488 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 138.4998 -DE/DX = 0.0023 ! ! D2 D(1,2,3,7) -99.9138 -DE/DX = 0.001 ! ! D3 D(1,2,3,8) 20.0241 -DE/DX = 0.001 ! ! D4 D(5,2,3,4) -99.9137 -DE/DX = 0.001 ! ! D5 D(5,2,3,7) 21.6727 -DE/DX = -0.0002 ! ! D6 D(5,2,3,8) 141.6106 -DE/DX = -0.0002 ! ! D7 D(6,2,3,4) 20.0243 -DE/DX = 0.001 ! ! D8 D(6,2,3,7) 141.6107 -DE/DX = -0.0002 ! ! D9 D(6,2,3,8) -98.4514 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00083819 RMS(Int)= 0.00126440 Iteration 2 RMS(Cart)= 0.00000109 RMS(Int)= 0.00126439 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126439 Iteration 1 RMS(Cart)= 0.00049234 RMS(Int)= 0.00074256 Iteration 2 RMS(Cart)= 0.00028924 RMS(Int)= 0.00082767 Iteration 3 RMS(Cart)= 0.00016992 RMS(Int)= 0.00094241 Iteration 4 RMS(Cart)= 0.00009982 RMS(Int)= 0.00102492 Iteration 5 RMS(Cart)= 0.00005864 RMS(Int)= 0.00107733 Iteration 6 RMS(Cart)= 0.00003445 RMS(Int)= 0.00110927 Iteration 7 RMS(Cart)= 0.00002023 RMS(Int)= 0.00112840 Iteration 8 RMS(Cart)= 0.00001189 RMS(Int)= 0.00113975 Iteration 9 RMS(Cart)= 0.00000698 RMS(Int)= 0.00114646 Iteration 10 RMS(Cart)= 0.00000410 RMS(Int)= 0.00115041 Iteration 11 RMS(Cart)= 0.00000241 RMS(Int)= 0.00115274 Iteration 12 RMS(Cart)= 0.00000142 RMS(Int)= 0.00115411 Iteration 13 RMS(Cart)= 0.00000083 RMS(Int)= 0.00115491 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.241852 -0.952592 0.619351 2 6 0 -0.000822 -0.001590 1.098288 3 6 0 1.428381 0.001591 1.669589 4 1 0 1.933133 0.952595 1.488767 5 1 0 -0.750347 0.187297 1.868593 6 1 0 -0.123674 0.768792 0.333521 7 1 0 1.440388 -0.187296 2.744305 8 1 0 2.044553 -0.768794 1.200238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091733 0.000000 3 C 2.191607 1.539160 0.000000 4 H 3.019302 2.191603 1.091733 0.000000 5 H 1.765933 1.091254 2.195665 2.816206 0.000000 6 H 1.748951 1.092452 2.186904 2.366185 1.757072 7 H 2.816210 2.195665 1.091255 1.765934 2.388831 8 H 2.366191 2.186905 1.092452 1.748955 3.028577 6 7 8 6 H 0.000000 7 H 3.028576 0.000000 8 H 2.795815 1.757071 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.1850703 19.7241905 19.6913514 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0842259421 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.70D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000542 0.000382 -0.001357 Rot= 1.000000 -0.000032 0.000000 0.000080 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8551618493 A.U. after 6 cycles NFock= 6 Conv=0.30D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000881674 -0.000900827 0.002220009 2 6 0.000872505 0.001335892 -0.002145333 3 6 0.000846725 -0.001335905 -0.002155599 4 1 -0.000891501 0.000900741 0.002215881 5 1 -0.000034090 0.000168598 0.000015367 6 1 0.000071402 -0.000163681 -0.000078844 7 1 0.000014075 -0.000168387 0.000034702 8 1 0.000002558 0.000163568 -0.000106185 ------------------------------------------------------------------- Cartesian Forces: Max 0.002220009 RMS 0.001069769 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001988435 RMS 0.000588123 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 279 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01159 0.05231 0.05312 0.05383 0.15952 Eigenvalues --- 0.16000 0.16000 0.16000 0.16066 0.16552 Eigenvalues --- 0.28262 0.34628 0.34636 0.34636 0.34636 Eigenvalues --- 0.34639 0.355091000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.97349257D-06 EMin= 1.15882462D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00362462 RMS(Int)= 0.00001053 Iteration 2 RMS(Cart)= 0.00000971 RMS(Int)= 0.00000209 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000209 Iteration 1 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06308 0.00001 0.00000 0.00002 0.00002 2.06310 R2 2.90859 -0.00003 0.00000 -0.00032 -0.00032 2.90827 R3 2.06217 0.00006 0.00000 0.00001 0.00001 2.06218 R4 2.06443 -0.00007 0.00000 0.00005 0.00005 2.06448 R5 2.06308 0.00001 0.00000 0.00002 0.00002 2.06310 R6 2.06217 0.00006 0.00000 0.00001 0.00001 2.06218 R7 2.06444 -0.00007 0.00000 0.00005 0.00005 2.06448 A1 1.94942 -0.00001 0.00000 -0.00007 -0.00008 1.94934 A2 1.88474 -0.00061 0.00000 0.00319 0.00319 1.88792 A3 1.85704 0.00064 0.00000 -0.00312 -0.00313 1.85391 A4 1.95564 -0.00033 0.00000 0.00162 0.00161 1.95725 A5 1.94207 0.00032 0.00000 -0.00180 -0.00181 1.94027 A6 1.87010 0.00001 0.00000 0.00009 0.00009 1.87019 A7 1.94941 -0.00001 0.00000 -0.00007 -0.00008 1.94934 A8 1.95564 -0.00033 0.00000 0.00162 0.00161 1.95725 A9 1.94207 0.00032 0.00000 -0.00180 -0.00181 1.94027 A10 1.88474 -0.00061 0.00000 0.00319 0.00319 1.88793 A11 1.85704 0.00064 0.00000 -0.00312 -0.00313 1.85392 A12 1.87010 0.00001 0.00000 0.00009 0.00009 1.87019 D1 2.42600 0.00199 0.00000 0.00000 0.00000 2.42600 D2 -1.73989 0.00095 0.00000 0.00523 0.00523 -1.73466 D3 0.35344 0.00097 0.00000 0.00520 0.00520 0.35864 D4 -1.73988 0.00095 0.00000 0.00523 0.00523 -1.73466 D5 0.37741 -0.00009 0.00000 0.01045 0.01046 0.38787 D6 2.47074 -0.00007 0.00000 0.01042 0.01042 2.48116 D7 0.35344 0.00097 0.00000 0.00520 0.00520 0.35864 D8 2.47074 -0.00007 0.00000 0.01042 0.01042 2.48116 D9 -1.71912 -0.00005 0.00000 0.01039 0.01039 -1.70873 Item Value Threshold Converged? Maximum Force 0.000131 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.008290 0.001800 NO RMS Displacement 0.003625 0.001200 NO Predicted change in Energy=-3.498090D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.241766 -0.953300 0.621026 2 6 0 -0.001312 -0.002029 1.099747 3 6 0 1.427730 0.002030 1.670983 4 1 0 1.931917 0.953302 1.489920 5 1 0 -0.751854 0.191683 1.867868 6 1 0 -0.121203 0.765223 0.331337 7 1 0 1.441980 -0.191682 2.744818 8 1 0 2.044269 -0.765225 1.196952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091746 0.000000 3 C 2.191411 1.538990 0.000000 4 H 3.019107 2.191408 1.091745 0.000000 5 H 1.767991 1.091260 2.196662 2.815233 0.000000 6 H 1.746934 1.092476 2.185477 2.364950 1.757155 7 H 2.815237 2.196661 1.091260 1.767992 2.393517 8 H 2.364956 2.185478 1.092476 1.746937 3.030529 6 7 8 6 H 0.000000 7 H 3.030528 0.000000 8 H 2.789414 1.757154 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.1790485 19.7322441 19.6914234 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0863343755 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.71D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000599 -0.000408 0.001498 Rot= 1.000000 0.000034 -0.000000 -0.000085 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8551653401 A.U. after 6 cycles NFock= 6 Conv=0.49D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.001019144 -0.001025994 0.002549988 2 6 0.001020433 0.001558982 -0.002550233 3 6 0.001018666 -0.001558986 -0.002550910 4 1 -0.001019362 0.001025915 0.002549687 5 1 -0.000000905 0.000000577 -0.000000799 6 1 -0.000000895 0.000000634 0.000000800 7 1 0.000001174 -0.000000354 0.000000097 8 1 0.000000032 -0.000000773 0.000001370 ------------------------------------------------------------------- Cartesian Forces: Max 0.002550910 RMS 0.001243934 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002318270 RMS 0.000682086 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 279 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.49D-06 DEPred=-3.50D-06 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 2.44D-02 DXNew= 5.0454D-01 7.3179D-02 Trust test= 9.98D-01 RLast= 2.44D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01161 0.05214 0.05313 0.05402 0.15948 Eigenvalues --- 0.16000 0.16000 0.16000 0.16066 0.16551 Eigenvalues --- 0.28261 0.34628 0.34636 0.34636 0.34636 Eigenvalues --- 0.34639 0.355091000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.16144570D-02 Quartic linear search produced a step of 0.00019. Iteration 1 RMS(Cart)= 0.00001201 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06310 0.00000 0.00000 0.00000 0.00000 2.06310 R2 2.90827 -0.00000 -0.00000 -0.00000 -0.00000 2.90827 R3 2.06218 0.00000 0.00000 0.00000 0.00000 2.06218 R4 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R5 2.06310 0.00000 0.00000 0.00000 0.00000 2.06310 R6 2.06218 0.00000 0.00000 0.00000 0.00000 2.06218 R7 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 A1 1.94934 -0.00000 -0.00000 0.00003 0.00003 1.94937 A2 1.88792 -0.00075 0.00000 -0.00001 -0.00001 1.88792 A3 1.85391 0.00079 -0.00000 -0.00000 -0.00000 1.85391 A4 1.95725 -0.00041 0.00000 0.00000 0.00000 1.95725 A5 1.94027 0.00042 -0.00000 -0.00001 -0.00001 1.94026 A6 1.87019 0.00000 0.00000 -0.00002 -0.00002 1.87017 A7 1.94934 -0.00000 -0.00000 0.00003 0.00003 1.94937 A8 1.95725 -0.00041 0.00000 0.00000 0.00000 1.95725 A9 1.94027 0.00042 -0.00000 -0.00001 -0.00001 1.94026 A10 1.88793 -0.00075 0.00000 -0.00001 -0.00001 1.88792 A11 1.85392 0.00079 -0.00000 -0.00000 -0.00000 1.85392 A12 1.87019 0.00000 0.00000 -0.00002 -0.00002 1.87017 D1 2.42600 0.00232 0.00000 0.00000 0.00000 2.42601 D2 -1.73466 0.00104 0.00000 0.00002 0.00002 -1.73464 D3 0.35864 0.00105 0.00000 -0.00001 -0.00001 0.35862 D4 -1.73466 0.00104 0.00000 0.00002 0.00002 -1.73464 D5 0.38787 -0.00023 0.00000 0.00003 0.00003 0.38790 D6 2.48116 -0.00022 0.00000 0.00000 0.00000 2.48117 D7 0.35864 0.00105 0.00000 -0.00001 -0.00001 0.35863 D8 2.48116 -0.00022 0.00000 0.00000 0.00000 2.48117 D9 -1.70873 -0.00021 0.00000 -0.00003 -0.00002 -1.70875 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000035 0.001800 YES RMS Displacement 0.000012 0.001200 YES Predicted change in Energy=-6.884029D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0917 -DE/DX = 0.0 ! ! R2 R(2,3) 1.539 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0913 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0925 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0917 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0913 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0925 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.689 -DE/DX = 0.0 ! ! A2 A(1,2,5) 108.1701 -DE/DX = -0.0008 ! ! A3 A(1,2,6) 106.2214 -DE/DX = 0.0008 ! ! A4 A(3,2,5) 112.1422 -DE/DX = -0.0004 ! ! A5 A(3,2,6) 111.1692 -DE/DX = 0.0004 ! ! A6 A(5,2,6) 107.154 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.6887 -DE/DX = 0.0 ! ! A8 A(2,3,7) 112.1422 -DE/DX = -0.0004 ! ! A9 A(2,3,8) 111.1692 -DE/DX = 0.0004 ! ! A10 A(4,3,7) 108.1702 -DE/DX = -0.0008 ! ! A11 A(4,3,8) 106.2217 -DE/DX = 0.0008 ! ! A12 A(7,3,8) 107.1539 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 138.9998 -DE/DX = 0.0023 ! ! D2 D(1,2,3,7) -99.3886 -DE/DX = 0.001 ! ! D3 D(1,2,3,8) 20.5483 -DE/DX = 0.0011 ! ! D4 D(5,2,3,4) -99.3884 -DE/DX = 0.001 ! ! D5 D(5,2,3,7) 22.2232 -DE/DX = -0.0002 ! ! D6 D(5,2,3,8) 142.1601 -DE/DX = -0.0002 ! ! D7 D(6,2,3,4) 20.5486 -DE/DX = 0.0011 ! ! D8 D(6,2,3,7) 142.1602 -DE/DX = -0.0002 ! ! D9 D(6,2,3,8) -97.9029 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00083868 RMS(Int)= 0.00126442 Iteration 2 RMS(Cart)= 0.00000109 RMS(Int)= 0.00126442 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126442 Iteration 1 RMS(Cart)= 0.00049264 RMS(Int)= 0.00074260 Iteration 2 RMS(Cart)= 0.00028943 RMS(Int)= 0.00082771 Iteration 3 RMS(Cart)= 0.00017003 RMS(Int)= 0.00094247 Iteration 4 RMS(Cart)= 0.00009989 RMS(Int)= 0.00102498 Iteration 5 RMS(Cart)= 0.00005868 RMS(Int)= 0.00107740 Iteration 6 RMS(Cart)= 0.00003447 RMS(Int)= 0.00110935 Iteration 7 RMS(Cart)= 0.00002025 RMS(Int)= 0.00112848 Iteration 8 RMS(Cart)= 0.00001190 RMS(Int)= 0.00113984 Iteration 9 RMS(Cart)= 0.00000699 RMS(Int)= 0.00114655 Iteration 10 RMS(Cart)= 0.00000411 RMS(Int)= 0.00115051 Iteration 11 RMS(Cart)= 0.00000241 RMS(Int)= 0.00115283 Iteration 12 RMS(Cart)= 0.00000142 RMS(Int)= 0.00115420 Iteration 13 RMS(Cart)= 0.00000083 RMS(Int)= 0.00115501 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.243253 -0.954224 0.623397 2 6 0 -0.000795 -0.001623 1.098452 3 6 0 1.428248 0.001624 1.669689 4 1 0 1.931360 0.954226 1.492664 5 1 0 -0.750045 0.192012 1.867854 6 1 0 -0.122054 0.765642 0.330270 7 1 0 1.440679 -0.192011 2.743561 8 1 0 2.045621 -0.765644 1.196766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091747 0.000000 3 C 2.191412 1.538988 0.000000 4 H 3.021051 2.191409 1.091746 0.000000 5 H 1.766173 1.091260 2.195558 2.812769 0.000000 6 H 1.748871 1.092476 2.186596 2.367115 1.757153 7 H 2.812773 2.195558 1.091261 1.766174 2.390315 8 H 2.367120 2.186597 1.092476 1.748875 3.030381 6 7 8 6 H 0.000000 7 H 3.030380 0.000000 8 H 2.791857 1.757152 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.1774765 19.7283614 19.6952643 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0862027918 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.71D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000543 0.000377 -0.001359 Rot= 1.000000 -0.000031 0.000000 0.000079 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8552112500 A.U. after 6 cycles NFock= 6 Conv=0.30D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000898253 -0.000905738 0.002262251 2 6 0.000889618 0.001344685 -0.002187683 3 6 0.000863523 -0.001344697 -0.002198087 4 1 -0.000908600 0.000905647 0.002257877 5 1 -0.000033593 0.000168575 0.000014840 6 1 0.000070779 -0.000164037 -0.000078014 7 1 0.000014097 -0.000168343 0.000033972 8 1 0.000002430 0.000163908 -0.000105157 ------------------------------------------------------------------- Cartesian Forces: Max 0.002262251 RMS 0.001087719 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002023577 RMS 0.000598415 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 280 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01162 0.05231 0.05313 0.05385 0.15952 Eigenvalues --- 0.16000 0.16000 0.16000 0.16066 0.16551 Eigenvalues --- 0.28261 0.34628 0.34636 0.34636 0.34636 Eigenvalues --- 0.34639 0.355091000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.93359305D-06 EMin= 1.16165238D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00361112 RMS(Int)= 0.00001045 Iteration 2 RMS(Cart)= 0.00000963 RMS(Int)= 0.00000208 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000208 Iteration 1 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06310 0.00001 0.00000 0.00002 0.00002 2.06313 R2 2.90827 -0.00003 0.00000 -0.00033 -0.00033 2.90794 R3 2.06218 0.00006 0.00000 0.00001 0.00001 2.06220 R4 2.06448 -0.00007 0.00000 0.00004 0.00004 2.06452 R5 2.06310 0.00001 0.00000 0.00002 0.00002 2.06313 R6 2.06218 0.00006 0.00000 0.00001 0.00001 2.06220 R7 2.06448 -0.00007 0.00000 0.00004 0.00004 2.06453 A1 1.94934 -0.00002 0.00000 -0.00007 -0.00008 1.94927 A2 1.88508 -0.00063 0.00000 0.00318 0.00318 1.88826 A3 1.85687 0.00066 0.00000 -0.00311 -0.00311 1.85376 A4 1.95570 -0.00033 0.00000 0.00161 0.00161 1.95730 A5 1.94183 0.00033 0.00000 -0.00180 -0.00180 1.94003 A6 1.87019 0.00001 0.00000 0.00009 0.00009 1.87028 A7 1.94934 -0.00002 0.00000 -0.00007 -0.00008 1.94926 A8 1.95570 -0.00033 0.00000 0.00161 0.00161 1.95730 A9 1.94183 0.00033 0.00000 -0.00180 -0.00180 1.94003 A10 1.88509 -0.00063 0.00000 0.00318 0.00318 1.88826 A11 1.85688 0.00066 0.00000 -0.00311 -0.00311 1.85376 A12 1.87018 0.00001 0.00000 0.00009 0.00009 1.87028 D1 2.43473 0.00202 0.00000 0.00000 0.00000 2.43473 D2 -1.73072 0.00097 0.00000 0.00520 0.00521 -1.72551 D3 0.36259 0.00098 0.00000 0.00518 0.00518 0.36777 D4 -1.73072 0.00097 0.00000 0.00520 0.00521 -1.72551 D5 0.38702 -0.00009 0.00000 0.01041 0.01041 0.39743 D6 2.48033 -0.00007 0.00000 0.01038 0.01038 2.49071 D7 0.36259 0.00098 0.00000 0.00518 0.00518 0.36777 D8 2.48033 -0.00007 0.00000 0.01038 0.01038 2.49071 D9 -1.70955 -0.00005 0.00000 0.01035 0.01035 -1.69920 Item Value Threshold Converged? Maximum Force 0.000131 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.008257 0.001800 NO RMS Displacement 0.003612 0.001200 NO Predicted change in Energy=-3.478302D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.243171 -0.954921 0.625065 2 6 0 -0.001283 -0.002055 1.099908 3 6 0 1.427598 0.002055 1.671079 4 1 0 1.930151 0.954923 1.493816 5 1 0 -0.751538 0.196381 1.867112 6 1 0 -0.119588 0.762075 0.328114 7 1 0 1.442272 -0.196380 2.744053 8 1 0 2.045320 -0.762076 1.193504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091759 0.000000 3 C 2.191214 1.538816 0.000000 4 H 3.020854 2.191211 1.091759 0.000000 5 H 1.768223 1.091267 2.196549 2.811795 0.000000 6 H 1.746862 1.092500 2.185171 2.365899 1.757238 7 H 2.811798 2.196548 1.091267 1.768224 2.395013 8 H 2.365905 2.185172 1.092500 1.746865 3.032294 6 7 8 6 H 0.000000 7 H 3.032293 0.000000 8 H 2.785456 1.757237 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.1713821 19.7364062 19.6954486 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0883381875 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.71D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000597 -0.000401 0.001494 Rot= 1.000000 0.000033 -0.000000 -0.000084 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8552147208 A.U. after 6 cycles NFock= 6 Conv=0.48D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.001035438 -0.001028550 0.002590796 2 6 0.001036674 0.001562841 -0.002591035 3 6 0.001035030 -0.001562844 -0.002591673 4 1 -0.001035678 0.001028465 0.002590447 5 1 -0.000000902 0.000000583 -0.000000811 6 1 -0.000000924 0.000000631 0.000000806 7 1 0.000001199 -0.000000342 0.000000081 8 1 0.000000041 -0.000000785 0.000001388 ------------------------------------------------------------------- Cartesian Forces: Max 0.002591673 RMS 0.001260691 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002351520 RMS 0.000691887 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 280 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.47D-06 DEPred=-3.48D-06 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 2.43D-02 DXNew= 5.0454D-01 7.2880D-02 Trust test= 9.98D-01 RLast= 2.43D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01164 0.05213 0.05314 0.05404 0.15948 Eigenvalues --- 0.16000 0.16000 0.16000 0.16066 0.16551 Eigenvalues --- 0.28261 0.34628 0.34636 0.34636 0.34636 Eigenvalues --- 0.34639 0.355081000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.16432705D-02 Quartic linear search produced a step of 0.00017. Iteration 1 RMS(Cart)= 0.00001213 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06313 0.00000 0.00000 0.00000 0.00000 2.06313 R2 2.90794 -0.00000 -0.00000 -0.00000 -0.00000 2.90794 R3 2.06220 0.00000 0.00000 0.00000 0.00000 2.06220 R4 2.06452 0.00000 0.00000 0.00000 0.00000 2.06453 R5 2.06313 0.00000 0.00000 0.00000 0.00000 2.06313 R6 2.06220 0.00000 0.00000 0.00000 0.00000 2.06220 R7 2.06453 0.00000 0.00000 0.00000 0.00000 2.06453 A1 1.94927 -0.00000 -0.00000 0.00003 0.00003 1.94930 A2 1.88826 -0.00076 0.00000 -0.00001 -0.00001 1.88825 A3 1.85376 0.00080 -0.00000 -0.00000 -0.00000 1.85376 A4 1.95730 -0.00042 0.00000 0.00000 0.00000 1.95730 A5 1.94003 0.00042 -0.00000 -0.00001 -0.00001 1.94002 A6 1.87028 0.00000 0.00000 -0.00002 -0.00002 1.87026 A7 1.94926 -0.00000 -0.00000 0.00003 0.00003 1.94929 A8 1.95730 -0.00042 0.00000 0.00000 0.00000 1.95730 A9 1.94003 0.00042 -0.00000 -0.00001 -0.00001 1.94003 A10 1.88826 -0.00076 0.00000 -0.00001 -0.00001 1.88826 A11 1.85376 0.00080 -0.00000 -0.00000 -0.00000 1.85376 A12 1.87028 0.00000 0.00000 -0.00002 -0.00002 1.87026 D1 2.43473 0.00235 0.00000 0.00000 0.00000 2.43473 D2 -1.72551 0.00106 0.00000 0.00002 0.00002 -1.72550 D3 0.36777 0.00107 0.00000 -0.00001 -0.00001 0.36775 D4 -1.72551 0.00106 0.00000 0.00002 0.00002 -1.72549 D5 0.39743 -0.00024 0.00000 0.00003 0.00003 0.39746 D6 2.49071 -0.00023 0.00000 0.00000 0.00000 2.49071 D7 0.36777 0.00107 0.00000 -0.00001 -0.00001 0.36776 D8 2.49071 -0.00023 0.00000 0.00000 0.00000 2.49071 D9 -1.69920 -0.00021 0.00000 -0.00003 -0.00002 -1.69922 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000035 0.001800 YES RMS Displacement 0.000012 0.001200 YES Predicted change in Energy=-6.982685D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0918 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5388 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0913 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0925 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0918 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0913 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0925 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.6847 -DE/DX = 0.0 ! ! A2 A(1,2,5) 108.1894 -DE/DX = -0.0008 ! ! A3 A(1,2,6) 106.2126 -DE/DX = 0.0008 ! ! A4 A(3,2,5) 112.1452 -DE/DX = -0.0004 ! ! A5 A(3,2,6) 111.1555 -DE/DX = 0.0004 ! ! A6 A(5,2,6) 107.1591 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.6844 -DE/DX = 0.0 ! ! A8 A(2,3,7) 112.1451 -DE/DX = -0.0004 ! ! A9 A(2,3,8) 111.1556 -DE/DX = 0.0004 ! ! A10 A(4,3,7) 108.1894 -DE/DX = -0.0008 ! ! A11 A(4,3,8) 106.2128 -DE/DX = 0.0008 ! ! A12 A(7,3,8) 107.159 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 139.4998 -DE/DX = 0.0024 ! ! D2 D(1,2,3,7) -98.8646 -DE/DX = 0.0011 ! ! D3 D(1,2,3,8) 21.0714 -DE/DX = 0.0011 ! ! D4 D(5,2,3,4) -98.8645 -DE/DX = 0.0011 ! ! D5 D(5,2,3,7) 22.7711 -DE/DX = -0.0002 ! ! D6 D(5,2,3,8) 142.7071 -DE/DX = -0.0002 ! ! D7 D(6,2,3,4) 21.0716 -DE/DX = 0.0011 ! ! D8 D(6,2,3,7) 142.7072 -DE/DX = -0.0002 ! ! D9 D(6,2,3,8) -97.3568 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00083915 RMS(Int)= 0.00126444 Iteration 2 RMS(Cart)= 0.00000109 RMS(Int)= 0.00126444 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126444 Iteration 1 RMS(Cart)= 0.00049294 RMS(Int)= 0.00074264 Iteration 2 RMS(Cart)= 0.00028961 RMS(Int)= 0.00082775 Iteration 3 RMS(Cart)= 0.00017015 RMS(Int)= 0.00094252 Iteration 4 RMS(Cart)= 0.00009996 RMS(Int)= 0.00102505 Iteration 5 RMS(Cart)= 0.00005873 RMS(Int)= 0.00107748 Iteration 6 RMS(Cart)= 0.00003450 RMS(Int)= 0.00110943 Iteration 7 RMS(Cart)= 0.00002027 RMS(Int)= 0.00112857 Iteration 8 RMS(Cart)= 0.00001191 RMS(Int)= 0.00113993 Iteration 9 RMS(Cart)= 0.00000700 RMS(Int)= 0.00114664 Iteration 10 RMS(Cart)= 0.00000411 RMS(Int)= 0.00115060 Iteration 11 RMS(Cart)= 0.00000241 RMS(Int)= 0.00115293 Iteration 12 RMS(Cart)= 0.00000142 RMS(Int)= 0.00115430 Iteration 13 RMS(Cart)= 0.00000083 RMS(Int)= 0.00115510 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.244656 -0.955834 0.627443 2 6 0 -0.000764 -0.001654 1.098611 3 6 0 1.428117 0.001654 1.669783 4 1 0 1.929587 0.955836 1.496562 5 1 0 -0.749727 0.196705 1.867098 6 1 0 -0.120444 0.762490 0.327043 7 1 0 1.440970 -0.196704 2.742794 8 1 0 2.046679 -0.762491 1.193318 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091760 0.000000 3 C 2.191215 1.538815 0.000000 4 H 3.022776 2.191211 1.091760 0.000000 5 H 1.766405 1.091267 2.195446 2.809324 0.000000 6 H 1.748801 1.092500 2.186290 2.368076 1.757236 7 H 2.809327 2.195445 1.091267 1.766406 2.391813 8 H 2.368082 2.186291 1.092500 1.748804 3.032149 6 7 8 6 H 0.000000 7 H 3.032148 0.000000 8 H 2.787907 1.757235 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.1697823 19.7325585 19.6992500 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0882032650 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.71D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000544 0.000372 -0.001361 Rot= 1.000000 -0.000031 0.000000 0.000078 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8552613370 A.U. after 6 cycles NFock= 6 Conv=0.30D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000914068 -0.000909473 0.002302546 2 6 0.000905952 0.001351657 -0.002228100 3 6 0.000879553 -0.001351669 -0.002238638 4 1 -0.000924911 0.000909376 0.002297937 5 1 -0.000033101 0.000168551 0.000014317 6 1 0.000070153 -0.000164381 -0.000077180 7 1 0.000014121 -0.000168298 0.000033246 8 1 0.000002302 0.000164238 -0.000104127 ------------------------------------------------------------------- Cartesian Forces: Max 0.002302546 RMS 0.001104662 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002056883 RMS 0.000608173 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 281 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01165 0.05230 0.05314 0.05388 0.15952 Eigenvalues --- 0.16000 0.16000 0.16000 0.16066 0.16550 Eigenvalues --- 0.28261 0.34628 0.34636 0.34636 0.34636 Eigenvalues --- 0.34639 0.355081000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.89344307D-06 EMin= 1.16453542D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00359745 RMS(Int)= 0.00001037 Iteration 2 RMS(Cart)= 0.00000955 RMS(Int)= 0.00000206 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000206 Iteration 1 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06313 0.00001 0.00000 0.00002 0.00002 2.06315 R2 2.90794 -0.00003 0.00000 -0.00033 -0.00033 2.90761 R3 2.06220 0.00006 0.00000 0.00001 0.00001 2.06221 R4 2.06453 -0.00007 0.00000 0.00004 0.00004 2.06457 R5 2.06313 0.00001 0.00000 0.00002 0.00002 2.06315 R6 2.06220 0.00006 0.00000 0.00001 0.00001 2.06221 R7 2.06453 -0.00007 0.00000 0.00004 0.00004 2.06457 A1 1.94927 -0.00002 0.00000 -0.00007 -0.00008 1.94919 A2 1.88542 -0.00064 0.00000 0.00317 0.00316 1.88858 A3 1.85672 0.00067 0.00000 -0.00310 -0.00310 1.85362 A4 1.95575 -0.00034 0.00000 0.00160 0.00160 1.95735 A5 1.94159 0.00034 0.00000 -0.00179 -0.00180 1.93980 A6 1.87028 0.00001 0.00000 0.00009 0.00010 1.87037 A7 1.94926 -0.00002 0.00000 -0.00007 -0.00008 1.94918 A8 1.95575 -0.00034 0.00000 0.00160 0.00160 1.95735 A9 1.94159 0.00034 0.00000 -0.00179 -0.00180 1.93980 A10 1.88542 -0.00064 0.00000 0.00317 0.00316 1.88859 A11 1.85672 0.00067 0.00000 -0.00310 -0.00310 1.85362 A12 1.87027 0.00001 0.00000 0.00009 0.00010 1.87037 D1 2.44346 0.00206 0.00000 0.00000 0.00000 2.44346 D2 -1.72158 0.00098 0.00000 0.00518 0.00518 -1.71639 D3 0.37172 0.00100 0.00000 0.00515 0.00515 0.37687 D4 -1.72157 0.00098 0.00000 0.00518 0.00519 -1.71639 D5 0.39658 -0.00010 0.00000 0.01037 0.01037 0.40695 D6 2.48988 -0.00008 0.00000 0.01034 0.01034 2.50021 D7 0.37172 0.00100 0.00000 0.00515 0.00515 0.37688 D8 2.48988 -0.00008 0.00000 0.01034 0.01034 2.50021 D9 -1.70001 -0.00006 0.00000 0.01031 0.01031 -1.68971 Item Value Threshold Converged? Maximum Force 0.000131 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.008224 0.001800 NO RMS Displacement 0.003598 0.001200 NO Predicted change in Energy=-3.458380D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.244578 -0.956520 0.629106 2 6 0 -0.001250 -0.002078 1.100063 3 6 0 1.427467 0.002078 1.671170 4 1 0 1.928385 0.956522 1.497713 5 1 0 -0.751206 0.201057 1.866340 6 1 0 -0.117984 0.758925 0.324915 7 1 0 1.442563 -0.201056 2.743265 8 1 0 2.046364 -0.758927 1.190080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091773 0.000000 3 C 2.191014 1.538640 0.000000 4 H 3.022577 2.191011 1.091773 0.000000 5 H 1.768448 1.091274 2.196430 2.808348 0.000000 6 H 1.746800 1.092523 2.184866 2.366880 1.757322 7 H 2.808352 2.196429 1.091274 1.768448 2.396522 8 H 2.366886 2.184867 1.092523 1.746803 3.034023 6 7 8 6 H 0.000000 7 H 3.034022 0.000000 8 H 2.781507 1.757321 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.1636206 19.7405908 19.6995427 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0903636980 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.71D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000596 -0.000394 0.001490 Rot= 1.000000 0.000033 -0.000000 -0.000082 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8552647878 A.U. after 6 cycles NFock= 6 Conv=0.48D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.001050949 -0.001029944 0.002629632 2 6 0.001052132 0.001564930 -0.002629864 3 6 0.001050601 -0.001564931 -0.002630469 4 1 -0.001051204 0.001029854 0.002629240 5 1 -0.000000899 0.000000588 -0.000000821 6 1 -0.000000953 0.000000629 0.000000813 7 1 0.000001222 -0.000000330 0.000000065 8 1 0.000000050 -0.000000795 0.000001405 ------------------------------------------------------------------- Cartesian Forces: Max 0.002630469 RMS 0.001276439 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002382921 RMS 0.000701146 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 281 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.45D-06 DEPred=-3.46D-06 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 2.42D-02 DXNew= 5.0454D-01 7.2577D-02 Trust test= 9.98D-01 RLast= 2.42D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01167 0.05213 0.05315 0.05406 0.15948 Eigenvalues --- 0.16000 0.16000 0.16000 0.16066 0.16550 Eigenvalues --- 0.28260 0.34628 0.34636 0.34636 0.34636 Eigenvalues --- 0.34639 0.355071000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.16726129D-02 Quartic linear search produced a step of 0.00016. Iteration 1 RMS(Cart)= 0.00001225 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06315 0.00000 0.00000 0.00000 0.00000 2.06315 R2 2.90761 -0.00000 -0.00000 -0.00000 -0.00000 2.90761 R3 2.06221 0.00000 0.00000 0.00000 0.00000 2.06221 R4 2.06457 0.00000 0.00000 0.00000 0.00000 2.06457 R5 2.06315 0.00000 0.00000 0.00000 0.00000 2.06315 R6 2.06221 0.00000 0.00000 0.00000 0.00000 2.06221 R7 2.06457 0.00000 0.00000 0.00000 0.00000 2.06457 A1 1.94919 -0.00001 -0.00000 0.00003 0.00003 1.94922 A2 1.88858 -0.00077 0.00000 -0.00001 -0.00001 1.88858 A3 1.85362 0.00081 -0.00000 -0.00000 -0.00000 1.85361 A4 1.95735 -0.00042 0.00000 0.00000 0.00000 1.95735 A5 1.93980 0.00043 -0.00000 -0.00001 -0.00001 1.93979 A6 1.87037 0.00000 0.00000 -0.00002 -0.00002 1.87035 A7 1.94918 -0.00001 -0.00000 0.00003 0.00003 1.94922 A8 1.95735 -0.00042 0.00000 0.00000 0.00000 1.95735 A9 1.93980 0.00043 -0.00000 -0.00001 -0.00001 1.93979 A10 1.88859 -0.00077 0.00000 -0.00001 -0.00001 1.88858 A11 1.85362 0.00081 -0.00000 -0.00000 -0.00000 1.85362 A12 1.87037 0.00000 0.00000 -0.00002 -0.00002 1.87035 D1 2.44346 0.00238 0.00000 0.00000 0.00000 2.44346 D2 -1.71639 0.00107 0.00000 0.00002 0.00002 -1.71637 D3 0.37687 0.00108 0.00000 -0.00001 -0.00001 0.37686 D4 -1.71639 0.00107 0.00000 0.00002 0.00002 -1.71637 D5 0.40695 -0.00024 0.00000 0.00003 0.00003 0.40698 D6 2.50021 -0.00023 0.00000 0.00000 0.00000 2.50022 D7 0.37688 0.00108 0.00000 -0.00001 -0.00001 0.37687 D8 2.50021 -0.00023 0.00000 0.00000 0.00000 2.50022 D9 -1.68971 -0.00022 0.00000 -0.00003 -0.00002 -1.68973 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000035 0.001800 YES RMS Displacement 0.000012 0.001200 YES Predicted change in Energy=-7.076025D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0918 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5386 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0913 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0925 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0918 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0913 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0925 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.6803 -DE/DX = 0.0 ! ! A2 A(1,2,5) 108.2079 -DE/DX = -0.0008 ! ! A3 A(1,2,6) 106.2045 -DE/DX = 0.0008 ! ! A4 A(3,2,5) 112.1477 -DE/DX = -0.0004 ! ! A5 A(3,2,6) 111.1422 -DE/DX = 0.0004 ! ! A6 A(5,2,6) 107.1644 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.68 -DE/DX = 0.0 ! ! A8 A(2,3,7) 112.1477 -DE/DX = -0.0004 ! ! A9 A(2,3,8) 111.1423 -DE/DX = 0.0004 ! ! A10 A(4,3,7) 108.208 -DE/DX = -0.0008 ! ! A11 A(4,3,8) 106.2047 -DE/DX = 0.0008 ! ! A12 A(7,3,8) 107.1643 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 139.9998 -DE/DX = 0.0024 ! ! D2 D(1,2,3,7) -98.3419 -DE/DX = 0.0011 ! ! D3 D(1,2,3,8) 21.5933 -DE/DX = 0.0011 ! ! D4 D(5,2,3,4) -98.3418 -DE/DX = 0.0011 ! ! D5 D(5,2,3,7) 23.3164 -DE/DX = -0.0002 ! ! D6 D(5,2,3,8) 143.2517 -DE/DX = -0.0002 ! ! D7 D(6,2,3,4) 21.5935 -DE/DX = 0.0011 ! ! D8 D(6,2,3,7) 143.2517 -DE/DX = -0.0002 ! ! D9 D(6,2,3,8) -96.813 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00083962 RMS(Int)= 0.00126447 Iteration 2 RMS(Cart)= 0.00000109 RMS(Int)= 0.00126447 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126447 Iteration 1 RMS(Cart)= 0.00049323 RMS(Int)= 0.00074268 Iteration 2 RMS(Cart)= 0.00028980 RMS(Int)= 0.00082780 Iteration 3 RMS(Cart)= 0.00017026 RMS(Int)= 0.00094258 Iteration 4 RMS(Cart)= 0.00010003 RMS(Int)= 0.00102512 Iteration 5 RMS(Cart)= 0.00005877 RMS(Int)= 0.00107756 Iteration 6 RMS(Cart)= 0.00003453 RMS(Int)= 0.00110952 Iteration 7 RMS(Cart)= 0.00002029 RMS(Int)= 0.00112866 Iteration 8 RMS(Cart)= 0.00001192 RMS(Int)= 0.00114002 Iteration 9 RMS(Cart)= 0.00000700 RMS(Int)= 0.00114674 Iteration 10 RMS(Cart)= 0.00000411 RMS(Int)= 0.00115069 Iteration 11 RMS(Cart)= 0.00000242 RMS(Int)= 0.00115302 Iteration 12 RMS(Cart)= 0.00000142 RMS(Int)= 0.00115440 Iteration 13 RMS(Cart)= 0.00000083 RMS(Int)= 0.00115520 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.246059 -0.957422 0.631490 2 6 0 -0.000731 -0.001682 1.098764 3 6 0 1.427987 0.001682 1.669871 4 1 0 1.927814 0.957424 1.500460 5 1 0 -0.749394 0.201377 1.866326 6 1 0 -0.118846 0.759336 0.323840 7 1 0 1.441261 -0.201376 2.742005 8 1 0 2.047730 -0.759337 1.189895 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091774 0.000000 3 C 2.191015 1.538639 0.000000 4 H 3.024479 2.191012 1.091774 0.000000 5 H 1.766630 1.091274 2.195327 2.805870 0.000000 6 H 1.748740 1.092523 2.185985 2.369070 1.757320 7 H 2.805874 2.195327 1.091274 1.766631 2.393323 8 H 2.369076 2.185987 1.092524 1.748743 3.033881 6 7 8 6 H 0.000000 7 H 3.033879 0.000000 8 H 2.783967 1.757319 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.1619940 19.7367784 19.7033044 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0902255586 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.71D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000545 0.000368 -0.001363 Rot= 1.000000 -0.000031 0.000000 0.000077 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8553120711 A.U. after 6 cycles NFock= 6 Conv=0.30D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000929109 -0.000912054 0.002340867 2 6 0.000921496 0.001356842 -0.002266558 3 6 0.000894804 -0.001356854 -0.002277227 4 1 -0.000940422 0.000911953 0.002336035 5 1 -0.000032612 0.000168524 0.000013796 6 1 0.000069524 -0.000164716 -0.000076344 7 1 0.000014145 -0.000168253 0.000032526 8 1 0.000002174 0.000164558 -0.000103095 ------------------------------------------------------------------- Cartesian Forces: Max 0.002340867 RMS 0.001120594 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002088340 RMS 0.000617393 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 282 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01167 0.05230 0.05315 0.05390 0.15951 Eigenvalues --- 0.16000 0.16000 0.16000 0.16066 0.16550 Eigenvalues --- 0.28260 0.34628 0.34636 0.34636 0.34636 Eigenvalues --- 0.34639 0.355071000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.85308368D-06 EMin= 1.16747125D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00358363 RMS(Int)= 0.00001029 Iteration 2 RMS(Cart)= 0.00000947 RMS(Int)= 0.00000205 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000205 Iteration 1 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06315 0.00001 0.00000 0.00002 0.00002 2.06318 R2 2.90761 -0.00003 0.00000 -0.00033 -0.00033 2.90727 R3 2.06221 0.00006 0.00000 0.00001 0.00001 2.06222 R4 2.06457 -0.00007 0.00000 0.00004 0.00004 2.06461 R5 2.06315 0.00001 0.00000 0.00002 0.00002 2.06318 R6 2.06221 0.00006 0.00000 0.00001 0.00001 2.06222 R7 2.06457 -0.00007 0.00000 0.00004 0.00004 2.06461 A1 1.94919 -0.00002 0.00000 -0.00008 -0.00008 1.94911 A2 1.88575 -0.00065 0.00000 0.00315 0.00315 1.88890 A3 1.85658 0.00068 0.00000 -0.00308 -0.00309 1.85349 A4 1.95579 -0.00035 0.00000 0.00159 0.00159 1.95738 A5 1.94136 0.00034 0.00000 -0.00179 -0.00179 1.93957 A6 1.87037 0.00002 0.00000 0.00010 0.00010 1.87046 A7 1.94919 -0.00002 0.00000 -0.00008 -0.00008 1.94911 A8 1.95579 -0.00035 0.00000 0.00159 0.00159 1.95738 A9 1.94136 0.00034 0.00000 -0.00179 -0.00179 1.93957 A10 1.88575 -0.00065 0.00000 0.00315 0.00315 1.88890 A11 1.85658 0.00068 0.00000 -0.00308 -0.00309 1.85350 A12 1.87037 0.00002 0.00000 0.00010 0.00010 1.87046 D1 2.45218 0.00209 0.00000 0.00000 0.00000 2.45218 D2 -1.71245 0.00099 0.00000 0.00516 0.00516 -1.70729 D3 0.38083 0.00101 0.00000 0.00513 0.00513 0.38596 D4 -1.71245 0.00099 0.00000 0.00516 0.00516 -1.70729 D5 0.40610 -0.00010 0.00000 0.01032 0.01032 0.41642 D6 2.49938 -0.00008 0.00000 0.01029 0.01029 2.50967 D7 0.38083 0.00101 0.00000 0.00513 0.00513 0.38597 D8 2.49938 -0.00008 0.00000 0.01029 0.01029 2.50968 D9 -1.69052 -0.00006 0.00000 0.01027 0.01026 -1.68026 Item Value Threshold Converged? Maximum Force 0.000131 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.008190 0.001800 NO RMS Displacement 0.003584 0.001200 NO Predicted change in Energy=-3.438346D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.245986 -0.958098 0.633146 2 6 0 -0.001215 -0.002098 1.100213 3 6 0 1.427338 0.002098 1.671254 4 1 0 1.926619 0.958100 1.501610 5 1 0 -0.750859 0.205711 1.865553 6 1 0 -0.116391 0.755774 0.321739 7 1 0 1.442855 -0.205710 2.742455 8 1 0 2.047399 -0.755775 1.186681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091788 0.000000 3 C 2.190812 1.538463 0.000000 4 H 3.024278 2.190809 1.091787 0.000000 5 H 1.768664 1.091282 2.196305 2.804895 0.000000 6 H 1.746747 1.092546 2.184563 2.367894 1.757407 7 H 2.804899 2.196304 1.091282 1.768665 2.398042 8 H 2.367900 2.184565 1.092547 1.746750 3.035716 6 7 8 6 H 0.000000 7 H 3.035715 0.000000 8 H 2.777569 1.757407 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.1557702 19.7447947 19.7037020 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0924091091 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.71D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000594 -0.000387 0.001487 Rot= 1.000000 0.000032 0.000000 -0.000081 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8553155018 A.U. after 6 cycles NFock= 6 Conv=0.48D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.001065667 -0.001030199 0.002666471 2 6 0.001066799 0.001565285 -0.002666698 3 6 0.001065370 -0.001565284 -0.002667274 4 1 -0.001065930 0.001030105 0.002666042 5 1 -0.000000895 0.000000592 -0.000000831 6 1 -0.000000981 0.000000626 0.000000820 7 1 0.000001245 -0.000000319 0.000000049 8 1 0.000000058 -0.000000805 0.000001419 ------------------------------------------------------------------- Cartesian Forces: Max 0.002667274 RMS 0.001291173 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002412463 RMS 0.000709858 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 282 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.43D-06 DEPred=-3.44D-06 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 2.41D-02 DXNew= 5.0454D-01 7.2272D-02 Trust test= 9.98D-01 RLast= 2.41D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01170 0.05212 0.05316 0.05408 0.15947 Eigenvalues --- 0.16000 0.16000 0.16000 0.16066 0.16549 Eigenvalues --- 0.28259 0.34628 0.34636 0.34636 0.34636 Eigenvalues --- 0.34639 0.355061000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.17024607D-02 Quartic linear search produced a step of 0.00015. Iteration 1 RMS(Cart)= 0.00001235 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06318 0.00000 0.00000 0.00000 0.00000 2.06318 R2 2.90727 -0.00000 -0.00000 -0.00000 -0.00000 2.90727 R3 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R4 2.06461 0.00000 0.00000 0.00000 0.00000 2.06461 R5 2.06318 0.00000 0.00000 0.00000 0.00000 2.06318 R6 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R7 2.06461 0.00000 0.00000 0.00000 0.00000 2.06461 A1 1.94911 -0.00001 -0.00000 0.00003 0.00003 1.94914 A2 1.88890 -0.00078 0.00000 -0.00001 -0.00001 1.88889 A3 1.85349 0.00082 -0.00000 -0.00000 -0.00000 1.85349 A4 1.95738 -0.00043 0.00000 0.00000 0.00000 1.95739 A5 1.93957 0.00043 -0.00000 -0.00001 -0.00001 1.93956 A6 1.87046 0.00000 0.00000 -0.00002 -0.00002 1.87044 A7 1.94911 -0.00001 -0.00000 0.00003 0.00003 1.94914 A8 1.95738 -0.00043 0.00000 0.00000 0.00000 1.95738 A9 1.93957 0.00043 -0.00000 -0.00001 -0.00001 1.93957 A10 1.88890 -0.00078 0.00000 -0.00001 -0.00001 1.88889 A11 1.85350 0.00082 -0.00000 -0.00000 -0.00000 1.85349 A12 1.87046 0.00000 0.00000 -0.00002 -0.00002 1.87044 D1 2.45218 0.00241 0.00000 0.00000 0.00000 2.45219 D2 -1.70729 0.00108 0.00000 0.00002 0.00002 -1.70727 D3 0.38596 0.00110 0.00000 -0.00001 -0.00001 0.38595 D4 -1.70729 0.00108 0.00000 0.00002 0.00002 -1.70727 D5 0.41642 -0.00024 0.00000 0.00003 0.00003 0.41646 D6 2.50967 -0.00023 0.00000 0.00000 0.00000 2.50968 D7 0.38597 0.00110 0.00000 -0.00001 -0.00001 0.38595 D8 2.50968 -0.00023 0.00000 0.00000 0.00000 2.50968 D9 -1.68026 -0.00022 0.00000 -0.00003 -0.00002 -1.68028 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000036 0.001800 YES RMS Displacement 0.000012 0.001200 YES Predicted change in Energy=-7.164025D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0918 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5385 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0913 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0925 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0918 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0913 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0925 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.6758 -DE/DX = 0.0 ! ! A2 A(1,2,5) 108.2257 -DE/DX = -0.0008 ! ! A3 A(1,2,6) 106.1972 -DE/DX = 0.0008 ! ! A4 A(3,2,5) 112.1499 -DE/DX = -0.0004 ! ! A5 A(3,2,6) 111.1291 -DE/DX = 0.0004 ! ! A6 A(5,2,6) 107.1697 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.6755 -DE/DX = 0.0 ! ! A8 A(2,3,7) 112.1498 -DE/DX = -0.0004 ! ! A9 A(2,3,8) 111.1292 -DE/DX = 0.0004 ! ! A10 A(4,3,7) 108.2258 -DE/DX = -0.0008 ! ! A11 A(4,3,8) 106.1975 -DE/DX = 0.0008 ! ! A12 A(7,3,8) 107.1696 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 140.4998 -DE/DX = 0.0024 ! ! D2 D(1,2,3,7) -97.8205 -DE/DX = 0.0011 ! ! D3 D(1,2,3,8) 22.114 -DE/DX = 0.0011 ! ! D4 D(5,2,3,4) -97.8204 -DE/DX = 0.0011 ! ! D5 D(5,2,3,7) 23.8592 -DE/DX = -0.0002 ! ! D6 D(5,2,3,8) 143.7937 -DE/DX = -0.0002 ! ! D7 D(6,2,3,4) 22.1142 -DE/DX = 0.0011 ! ! D8 D(6,2,3,7) 143.7938 -DE/DX = -0.0002 ! ! D9 D(6,2,3,8) -96.2717 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00084009 RMS(Int)= 0.00126449 Iteration 2 RMS(Cart)= 0.00000109 RMS(Int)= 0.00126449 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126449 Iteration 1 RMS(Cart)= 0.00049353 RMS(Int)= 0.00074273 Iteration 2 RMS(Cart)= 0.00028998 RMS(Int)= 0.00082785 Iteration 3 RMS(Cart)= 0.00017038 RMS(Int)= 0.00094264 Iteration 4 RMS(Cart)= 0.00010010 RMS(Int)= 0.00102518 Iteration 5 RMS(Cart)= 0.00005881 RMS(Int)= 0.00107763 Iteration 6 RMS(Cart)= 0.00003455 RMS(Int)= 0.00110960 Iteration 7 RMS(Cart)= 0.00002030 RMS(Int)= 0.00112875 Iteration 8 RMS(Cart)= 0.00001193 RMS(Int)= 0.00114012 Iteration 9 RMS(Cart)= 0.00000701 RMS(Int)= 0.00114683 Iteration 10 RMS(Cart)= 0.00000412 RMS(Int)= 0.00115079 Iteration 11 RMS(Cart)= 0.00000242 RMS(Int)= 0.00115312 Iteration 12 RMS(Cart)= 0.00000142 RMS(Int)= 0.00115450 Iteration 13 RMS(Cart)= 0.00000083 RMS(Int)= 0.00115530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.247463 -0.958990 0.635536 2 6 0 -0.000695 -0.001707 1.098913 3 6 0 1.427858 0.001707 1.669954 4 1 0 1.926042 0.958992 1.504360 5 1 0 -0.749046 0.206026 1.865538 6 1 0 -0.117259 0.756180 0.320659 7 1 0 1.441552 -0.206025 2.741195 8 1 0 2.048772 -0.756181 1.186497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091789 0.000000 3 C 2.190813 1.538462 0.000000 4 H 3.026158 2.190809 1.091789 0.000000 5 H 1.766848 1.091282 2.195202 2.802410 0.000000 6 H 1.748688 1.092546 2.185683 2.370096 1.757405 7 H 2.802414 2.195202 1.091282 1.766849 2.394845 8 H 2.370102 2.185685 1.092547 1.748690 3.035577 6 7 8 6 H 0.000000 7 H 3.035576 0.000000 8 H 2.780036 1.757405 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.1541179 19.7410180 19.7074237 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0922678760 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.71D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000546 0.000363 -0.001366 Rot= 1.000000 -0.000030 0.000000 0.000076 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8553634132 A.U. after 6 cycles NFock= 6 Conv=0.30D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000943366 -0.000913504 0.002377191 2 6 0.000936241 0.001360277 -0.002303033 3 6 0.000909267 -0.001360288 -0.002313828 4 1 -0.000955124 0.000913400 0.002372149 5 1 -0.000032128 0.000168496 0.000013279 6 1 0.000068894 -0.000165040 -0.000075505 7 1 0.000014170 -0.000168210 0.000031810 8 1 0.000002046 0.000164869 -0.000102062 ------------------------------------------------------------------- Cartesian Forces: Max 0.002377191 RMS 0.001135512 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002117936 RMS 0.000626069 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 283 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01170 0.05229 0.05316 0.05392 0.15951 Eigenvalues --- 0.16000 0.16000 0.16000 0.16066 0.16549 Eigenvalues --- 0.28259 0.34628 0.34636 0.34636 0.34636 Eigenvalues --- 0.34639 0.355061000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.81255486D-06 EMin= 1.17045749D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00356968 RMS(Int)= 0.00001021 Iteration 2 RMS(Cart)= 0.00000939 RMS(Int)= 0.00000203 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000203 Iteration 1 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06318 0.00001 0.00000 0.00003 0.00003 2.06321 R2 2.90727 -0.00003 0.00000 -0.00034 -0.00034 2.90694 R3 2.06222 0.00006 0.00000 0.00002 0.00002 2.06224 R4 2.06461 -0.00007 0.00000 0.00004 0.00004 2.06466 R5 2.06318 0.00001 0.00000 0.00003 0.00003 2.06321 R6 2.06222 0.00006 0.00000 0.00002 0.00002 2.06224 R7 2.06461 -0.00007 0.00000 0.00004 0.00004 2.06466 A1 1.94911 -0.00002 0.00000 -0.00008 -0.00008 1.94903 A2 1.88606 -0.00066 0.00000 0.00314 0.00314 1.88919 A3 1.85645 0.00069 0.00000 -0.00307 -0.00307 1.85338 A4 1.95583 -0.00035 0.00000 0.00159 0.00159 1.95741 A5 1.94113 0.00035 0.00000 -0.00178 -0.00178 1.93935 A6 1.87046 0.00002 0.00000 0.00010 0.00010 1.87056 A7 1.94911 -0.00002 0.00000 -0.00008 -0.00008 1.94903 A8 1.95583 -0.00035 0.00000 0.00159 0.00159 1.95741 A9 1.94113 0.00035 0.00000 -0.00178 -0.00178 1.93935 A10 1.88606 -0.00066 0.00000 0.00314 0.00314 1.88919 A11 1.85646 0.00069 0.00000 -0.00307 -0.00307 1.85338 A12 1.87046 0.00002 0.00000 0.00010 0.00010 1.87056 D1 2.46091 0.00212 0.00000 0.00000 0.00000 2.46091 D2 -1.70335 0.00101 0.00000 0.00514 0.00514 -1.69821 D3 0.38992 0.00103 0.00000 0.00511 0.00511 0.39503 D4 -1.70335 0.00101 0.00000 0.00514 0.00514 -1.69821 D5 0.41557 -0.00010 0.00000 0.01028 0.01028 0.42585 D6 2.50884 -0.00008 0.00000 0.01025 0.01025 2.51909 D7 0.38992 0.00103 0.00000 0.00511 0.00511 0.39503 D8 2.50884 -0.00008 0.00000 0.01025 0.01025 2.51909 D9 -1.68107 -0.00006 0.00000 0.01022 0.01022 -1.67085 Item Value Threshold Converged? Maximum Force 0.000131 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.008156 0.001800 NO RMS Displacement 0.003570 0.001200 NO Predicted change in Energy=-3.418218D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.247395 -0.959654 0.637186 2 6 0 -0.001176 -0.002116 1.100358 3 6 0 1.427210 0.002116 1.671333 4 1 0 1.924855 0.959656 1.505508 5 1 0 -0.750497 0.210342 1.864749 6 1 0 -0.114809 0.752621 0.318586 7 1 0 1.443147 -0.210341 2.741624 8 1 0 2.048427 -0.752622 1.183307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091802 0.000000 3 C 2.190608 1.538284 0.000000 4 H 3.025955 2.190605 1.091802 0.000000 5 H 1.768874 1.091290 2.196174 2.801434 0.000000 6 H 1.746703 1.092569 2.184263 2.368940 1.757494 7 H 2.801438 2.196174 1.091290 1.768874 2.399574 8 H 2.368946 2.184265 1.092569 1.746706 3.037374 6 7 8 6 H 0.000000 7 H 3.037373 0.000000 8 H 2.773642 1.757493 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.1478373 19.7490147 19.7079222 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0944726321 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.71D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000593 -0.000380 0.001483 Rot= 1.000000 0.000032 0.000000 -0.000079 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8553668237 A.U. after 6 cycles NFock= 6 Conv=0.48D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.001079582 -0.001029340 0.002701293 2 6 0.001080666 0.001563943 -0.002701513 3 6 0.001079327 -0.001563941 -0.002702064 4 1 -0.001079846 0.001029242 0.002700832 5 1 -0.000000891 0.000000595 -0.000000839 6 1 -0.000001008 0.000000624 0.000000827 7 1 0.000001266 -0.000000310 0.000000033 8 1 0.000000067 -0.000000813 0.000001431 ------------------------------------------------------------------- Cartesian Forces: Max 0.002702064 RMS 0.001304893 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002440136 RMS 0.000718021 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 283 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.41D-06 DEPred=-3.42D-06 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 2.40D-02 DXNew= 5.0454D-01 7.1965D-02 Trust test= 9.98D-01 RLast= 2.40D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01173 0.05212 0.05317 0.05411 0.15947 Eigenvalues --- 0.16000 0.16000 0.16000 0.16066 0.16548 Eigenvalues --- 0.28258 0.34628 0.34636 0.34636 0.34636 Eigenvalues --- 0.34639 0.355051000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.17327925D-02 Quartic linear search produced a step of 0.00014. Iteration 1 RMS(Cart)= 0.00001245 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06321 0.00000 0.00000 0.00000 0.00000 2.06321 R2 2.90694 -0.00000 -0.00000 -0.00000 -0.00000 2.90693 R3 2.06224 0.00000 0.00000 0.00000 0.00000 2.06224 R4 2.06466 0.00000 0.00000 0.00000 0.00000 2.06466 R5 2.06321 0.00000 0.00000 0.00000 0.00000 2.06321 R6 2.06224 0.00000 0.00000 0.00000 0.00000 2.06224 R7 2.06466 0.00000 0.00000 0.00000 0.00000 2.06466 A1 1.94903 -0.00001 -0.00000 0.00003 0.00003 1.94906 A2 1.88919 -0.00079 0.00000 -0.00001 -0.00001 1.88919 A3 1.85338 0.00083 -0.00000 -0.00000 -0.00000 1.85338 A4 1.95741 -0.00043 0.00000 0.00000 0.00000 1.95742 A5 1.93935 0.00044 -0.00000 -0.00001 -0.00001 1.93934 A6 1.87056 0.00000 0.00000 -0.00002 -0.00002 1.87054 A7 1.94903 -0.00001 -0.00000 0.00003 0.00003 1.94906 A8 1.95741 -0.00043 0.00000 0.00000 0.00000 1.95742 A9 1.93935 0.00044 -0.00000 -0.00001 -0.00001 1.93934 A10 1.88919 -0.00079 0.00000 -0.00001 -0.00001 1.88919 A11 1.85338 0.00083 -0.00000 -0.00000 -0.00000 1.85338 A12 1.87056 0.00000 0.00000 -0.00002 -0.00002 1.87054 D1 2.46091 0.00244 0.00000 0.00000 0.00000 2.46091 D2 -1.69821 0.00110 0.00000 0.00002 0.00002 -1.69820 D3 0.39503 0.00111 0.00000 -0.00001 -0.00001 0.39502 D4 -1.69821 0.00110 0.00000 0.00002 0.00002 -1.69819 D5 0.42585 -0.00025 0.00000 0.00003 0.00003 0.42588 D6 2.51909 -0.00023 0.00000 0.00000 0.00000 2.51910 D7 0.39503 0.00111 0.00000 -0.00001 -0.00001 0.39502 D8 2.51909 -0.00023 0.00000 0.00000 0.00000 2.51910 D9 -1.67085 -0.00022 0.00000 -0.00003 -0.00002 -1.67088 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000036 0.001800 YES RMS Displacement 0.000012 0.001200 YES Predicted change in Energy=-7.246668D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0918 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5383 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0913 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0926 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0918 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0913 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0926 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.6712 -DE/DX = 0.0 ! ! A2 A(1,2,5) 108.2428 -DE/DX = -0.0008 ! ! A3 A(1,2,6) 106.1908 -DE/DX = 0.0008 ! ! A4 A(3,2,5) 112.1516 -DE/DX = -0.0004 ! ! A5 A(3,2,6) 111.1164 -DE/DX = 0.0004 ! ! A6 A(5,2,6) 107.1752 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.671 -DE/DX = 0.0 ! ! A8 A(2,3,7) 112.1516 -DE/DX = -0.0004 ! ! A9 A(2,3,8) 111.1165 -DE/DX = 0.0004 ! ! A10 A(4,3,7) 108.2429 -DE/DX = -0.0008 ! ! A11 A(4,3,8) 106.1911 -DE/DX = 0.0008 ! ! A12 A(7,3,8) 107.1751 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 140.9998 -DE/DX = 0.0024 ! ! D2 D(1,2,3,7) -97.3004 -DE/DX = 0.0011 ! ! D3 D(1,2,3,8) 22.6334 -DE/DX = 0.0011 ! ! D4 D(5,2,3,4) -97.3003 -DE/DX = 0.0011 ! ! D5 D(5,2,3,7) 24.3994 -DE/DX = -0.0002 ! ! D6 D(5,2,3,8) 144.3333 -DE/DX = -0.0002 ! ! D7 D(6,2,3,4) 22.6336 -DE/DX = 0.0011 ! ! D8 D(6,2,3,7) 144.3334 -DE/DX = -0.0002 ! ! D9 D(6,2,3,8) -95.7328 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00084055 RMS(Int)= 0.00126452 Iteration 2 RMS(Cart)= 0.00000108 RMS(Int)= 0.00126452 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126452 Iteration 1 RMS(Cart)= 0.00049381 RMS(Int)= 0.00074277 Iteration 2 RMS(Cart)= 0.00029016 RMS(Int)= 0.00082790 Iteration 3 RMS(Cart)= 0.00017049 RMS(Int)= 0.00094270 Iteration 4 RMS(Cart)= 0.00010017 RMS(Int)= 0.00102525 Iteration 5 RMS(Cart)= 0.00005886 RMS(Int)= 0.00107771 Iteration 6 RMS(Cart)= 0.00003458 RMS(Int)= 0.00110969 Iteration 7 RMS(Cart)= 0.00002032 RMS(Int)= 0.00112884 Iteration 8 RMS(Cart)= 0.00001194 RMS(Int)= 0.00114021 Iteration 9 RMS(Cart)= 0.00000701 RMS(Int)= 0.00114693 Iteration 10 RMS(Cart)= 0.00000412 RMS(Int)= 0.00115089 Iteration 11 RMS(Cart)= 0.00000242 RMS(Int)= 0.00115323 Iteration 12 RMS(Cart)= 0.00000142 RMS(Int)= 0.00115460 Iteration 13 RMS(Cart)= 0.00000084 RMS(Int)= 0.00115540 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.248868 -0.960536 0.639583 2 6 0 -0.000656 -0.001730 1.099055 3 6 0 1.427732 0.001730 1.670030 4 1 0 1.924270 0.960538 1.508260 5 1 0 -0.748683 0.210653 1.864734 6 1 0 -0.115683 0.753023 0.317503 7 1 0 1.441843 -0.210652 2.740362 8 1 0 2.049807 -0.753024 1.183124 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091803 0.000000 3 C 2.190608 1.538283 0.000000 4 H 3.027814 2.190605 1.091803 0.000000 5 H 1.767058 1.091290 2.195072 2.798943 0.000000 6 H 1.748645 1.092569 2.185383 2.371155 1.757492 7 H 2.798947 2.195072 1.091291 1.767059 2.396378 8 H 2.371161 2.185385 1.092570 1.748648 3.037237 6 7 8 6 H 0.000000 7 H 3.037236 0.000000 8 H 2.776117 1.757492 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.1461604 19.7452742 19.7116037 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0943284325 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.71D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000547 0.000359 -0.001368 Rot= 1.000000 -0.000030 0.000000 0.000075 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8554153237 A.U. after 6 cycles NFock= 6 Conv=0.30D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000956832 -0.000913848 0.002411495 2 6 0.000950179 0.001361998 -0.002337503 3 6 0.000922933 -0.001362009 -0.002348420 4 1 -0.000969008 0.000913742 0.002406256 5 1 -0.000031648 0.000168466 0.000012764 6 1 0.000068262 -0.000165353 -0.000074664 7 1 0.000014196 -0.000168167 0.000031099 8 1 0.000001919 0.000165170 -0.000101027 ------------------------------------------------------------------- Cartesian Forces: Max 0.002411495 RMS 0.001149415 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002145663 RMS 0.000634201 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 284 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01173 0.05229 0.05317 0.05394 0.15951 Eigenvalues --- 0.16000 0.16000 0.16000 0.16066 0.16548 Eigenvalues --- 0.28258 0.34628 0.34636 0.34636 0.34636 Eigenvalues --- 0.34639 0.355051000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.77189351D-06 EMin= 1.17349202D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00355561 RMS(Int)= 0.00001013 Iteration 2 RMS(Cart)= 0.00000931 RMS(Int)= 0.00000201 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000201 Iteration 1 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06321 0.00001 0.00000 0.00003 0.00003 2.06323 R2 2.90693 -0.00003 0.00000 -0.00034 -0.00034 2.90660 R3 2.06224 0.00006 0.00000 0.00002 0.00002 2.06226 R4 2.06466 -0.00007 0.00000 0.00004 0.00004 2.06470 R5 2.06321 0.00001 0.00000 0.00003 0.00003 2.06323 R6 2.06224 0.00006 0.00000 0.00002 0.00002 2.06226 R7 2.06466 -0.00007 0.00000 0.00004 0.00004 2.06470 A1 1.94903 -0.00002 0.00000 -0.00008 -0.00008 1.94895 A2 1.88636 -0.00066 0.00000 0.00313 0.00312 1.88948 A3 1.85634 0.00070 0.00000 -0.00306 -0.00306 1.85328 A4 1.95586 -0.00036 0.00000 0.00158 0.00158 1.95744 A5 1.94091 0.00035 0.00000 -0.00178 -0.00178 1.93913 A6 1.87056 0.00002 0.00000 0.00010 0.00010 1.87066 A7 1.94903 -0.00002 0.00000 -0.00008 -0.00008 1.94894 A8 1.95586 -0.00036 0.00000 0.00158 0.00158 1.95744 A9 1.94091 0.00035 0.00000 -0.00178 -0.00178 1.93913 A10 1.88636 -0.00066 0.00000 0.00313 0.00312 1.88948 A11 1.85635 0.00070 0.00000 -0.00306 -0.00306 1.85329 A12 1.87055 0.00002 0.00000 0.00010 0.00010 1.87066 D1 2.46964 0.00215 0.00000 0.00000 0.00000 2.46964 D2 -1.69428 0.00102 0.00000 0.00512 0.00512 -1.68916 D3 0.39898 0.00104 0.00000 0.00509 0.00509 0.40407 D4 -1.69427 0.00102 0.00000 0.00512 0.00512 -1.68916 D5 0.42500 -0.00011 0.00000 0.01023 0.01023 0.43523 D6 2.51826 -0.00008 0.00000 0.01021 0.01021 2.52846 D7 0.39899 0.00104 0.00000 0.00509 0.00509 0.40408 D8 2.51826 -0.00008 0.00000 0.01021 0.01021 2.52847 D9 -1.67167 -0.00006 0.00000 0.01018 0.01018 -1.66149 Item Value Threshold Converged? Maximum Force 0.000130 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.008122 0.001800 NO RMS Displacement 0.003556 0.001200 NO Predicted change in Energy=-3.398015D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.248805 -0.961190 0.641227 2 6 0 -0.001135 -0.002131 1.100497 3 6 0 1.427084 0.002131 1.671405 4 1 0 1.923091 0.961191 1.509407 5 1 0 -0.750120 0.214951 1.863930 6 1 0 -0.113240 0.749468 0.315457 7 1 0 1.443438 -0.214950 2.740770 8 1 0 2.049447 -0.749469 1.179958 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091817 0.000000 3 C 2.190401 1.538104 0.000000 4 H 3.027609 2.190398 1.091817 0.000000 5 H 1.769076 1.091299 2.196037 2.797967 0.000000 6 H 1.746669 1.092591 2.183966 2.370019 1.757582 7 H 2.797972 2.196037 1.091299 1.769076 2.401117 8 H 2.370025 2.183967 1.092592 1.746671 3.038996 6 7 8 6 H 0.000000 7 H 3.038995 0.000000 8 H 2.769726 1.757582 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.1398282 19.7532478 19.7121994 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0965524903 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.71D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000591 -0.000373 0.001479 Rot= 1.000000 0.000031 0.000000 -0.000078 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8554187139 A.U. after 6 cycles NFock= 6 Conv=0.48D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.001092687 -0.001027391 0.002734077 2 6 0.001093725 0.001560943 -0.002734291 3 6 0.001092465 -0.001560940 -0.002734822 4 1 -0.001092946 0.001027292 0.002733589 5 1 -0.000000886 0.000000595 -0.000000846 6 1 -0.000001034 0.000000623 0.000000835 7 1 0.000001286 -0.000000302 0.000000017 8 1 0.000000076 -0.000000820 0.000001441 ------------------------------------------------------------------- Cartesian Forces: Max 0.002734822 RMS 0.001317596 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002465933 RMS 0.000725633 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 284 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.39D-06 DEPred=-3.40D-06 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 2.39D-02 DXNew= 5.0454D-01 7.1656D-02 Trust test= 9.98D-01 RLast= 2.39D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01176 0.05212 0.05318 0.05413 0.15947 Eigenvalues --- 0.16000 0.16000 0.16000 0.16066 0.16547 Eigenvalues --- 0.28257 0.34628 0.34636 0.34636 0.34636 Eigenvalues --- 0.34639 0.355041000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.17635869D-02 Quartic linear search produced a step of 0.00013. Iteration 1 RMS(Cart)= 0.00001253 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06323 0.00000 0.00000 0.00000 0.00000 2.06324 R2 2.90660 -0.00000 -0.00000 -0.00000 -0.00000 2.90659 R3 2.06226 0.00000 0.00000 0.00000 0.00000 2.06226 R4 2.06470 -0.00000 0.00000 0.00000 0.00000 2.06470 R5 2.06323 0.00000 0.00000 0.00000 0.00000 2.06323 R6 2.06226 0.00000 0.00000 0.00000 0.00000 2.06226 R7 2.06470 -0.00000 0.00000 0.00000 0.00000 2.06470 A1 1.94895 -0.00001 -0.00000 0.00003 0.00003 1.94898 A2 1.88948 -0.00080 0.00000 -0.00001 -0.00001 1.88947 A3 1.85328 0.00084 -0.00000 -0.00000 -0.00000 1.85328 A4 1.95744 -0.00044 0.00000 0.00000 0.00000 1.95744 A5 1.93913 0.00044 -0.00000 -0.00000 -0.00000 1.93913 A6 1.87066 0.00000 0.00000 -0.00002 -0.00002 1.87064 A7 1.94894 -0.00001 -0.00000 0.00003 0.00003 1.94898 A8 1.95744 -0.00044 0.00000 0.00000 0.00000 1.95744 A9 1.93913 0.00044 -0.00000 -0.00000 -0.00000 1.93913 A10 1.88948 -0.00080 0.00000 -0.00001 -0.00001 1.88947 A11 1.85329 0.00084 -0.00000 -0.00000 -0.00000 1.85328 A12 1.87066 0.00000 0.00000 -0.00002 -0.00002 1.87063 D1 2.46964 0.00247 0.00000 0.00000 0.00000 2.46964 D2 -1.68916 0.00111 0.00000 0.00002 0.00002 -1.68914 D3 0.40407 0.00112 0.00000 -0.00001 -0.00001 0.40406 D4 -1.68916 0.00111 0.00000 0.00002 0.00002 -1.68914 D5 0.43523 -0.00025 0.00000 0.00003 0.00003 0.43527 D6 2.52846 -0.00024 0.00000 0.00000 0.00000 2.52847 D7 0.40408 0.00112 0.00000 -0.00001 -0.00001 0.40406 D8 2.52847 -0.00024 0.00000 0.00000 0.00000 2.52847 D9 -1.66149 -0.00022 0.00000 -0.00003 -0.00002 -1.66151 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000036 0.001800 YES RMS Displacement 0.000013 0.001200 YES Predicted change in Energy=-7.323937D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0918 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5381 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0913 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0926 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0918 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0913 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0926 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.6665 -DE/DX = 0.0 ! ! A2 A(1,2,5) 108.2592 -DE/DX = -0.0008 ! ! A3 A(1,2,6) 106.1853 -DE/DX = 0.0008 ! ! A4 A(3,2,5) 112.1529 -DE/DX = -0.0004 ! ! A5 A(3,2,6) 111.1041 -DE/DX = 0.0004 ! ! A6 A(5,2,6) 107.1807 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.6663 -DE/DX = 0.0 ! ! A8 A(2,3,7) 112.1529 -DE/DX = -0.0004 ! ! A9 A(2,3,8) 111.1042 -DE/DX = 0.0004 ! ! A10 A(4,3,7) 108.2592 -DE/DX = -0.0008 ! ! A11 A(4,3,8) 106.1855 -DE/DX = 0.0008 ! ! A12 A(7,3,8) 107.1806 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 141.4998 -DE/DX = 0.0025 ! ! D2 D(1,2,3,7) -96.7816 -DE/DX = 0.0011 ! ! D3 D(1,2,3,8) 23.1517 -DE/DX = 0.0011 ! ! D4 D(5,2,3,4) -96.7815 -DE/DX = 0.0011 ! ! D5 D(5,2,3,7) 24.937 -DE/DX = -0.0002 ! ! D6 D(5,2,3,8) 144.8704 -DE/DX = -0.0002 ! ! D7 D(6,2,3,4) 23.1519 -DE/DX = 0.0011 ! ! D8 D(6,2,3,7) 144.8704 -DE/DX = -0.0002 ! ! D9 D(6,2,3,8) -95.1963 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00084100 RMS(Int)= 0.00126454 Iteration 2 RMS(Cart)= 0.00000108 RMS(Int)= 0.00126454 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126454 Iteration 1 RMS(Cart)= 0.00049410 RMS(Int)= 0.00074282 Iteration 2 RMS(Cart)= 0.00029034 RMS(Int)= 0.00082795 Iteration 3 RMS(Cart)= 0.00017060 RMS(Int)= 0.00094276 Iteration 4 RMS(Cart)= 0.00010024 RMS(Int)= 0.00102533 Iteration 5 RMS(Cart)= 0.00005890 RMS(Int)= 0.00107780 Iteration 6 RMS(Cart)= 0.00003461 RMS(Int)= 0.00110978 Iteration 7 RMS(Cart)= 0.00002034 RMS(Int)= 0.00112894 Iteration 8 RMS(Cart)= 0.00001195 RMS(Int)= 0.00114031 Iteration 9 RMS(Cart)= 0.00000702 RMS(Int)= 0.00114703 Iteration 10 RMS(Cart)= 0.00000413 RMS(Int)= 0.00115100 Iteration 11 RMS(Cart)= 0.00000242 RMS(Int)= 0.00115333 Iteration 12 RMS(Cart)= 0.00000142 RMS(Int)= 0.00115470 Iteration 13 RMS(Cart)= 0.00000084 RMS(Int)= 0.00115551 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.250275 -0.962061 0.643629 2 6 0 -0.000614 -0.001750 1.099193 3 6 0 1.427606 0.001750 1.670100 4 1 0 1.922500 0.962063 1.512161 5 1 0 -0.748305 0.215258 1.863914 6 1 0 -0.114119 0.749865 0.314369 7 1 0 1.442134 -0.215256 2.739508 8 1 0 2.050834 -0.749867 1.179776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091818 0.000000 3 C 2.190401 1.538103 0.000000 4 H 3.029447 2.190398 1.091818 0.000000 5 H 1.767260 1.091299 2.194935 2.795469 0.000000 6 H 1.748612 1.092592 2.185086 2.372246 1.757580 7 H 2.795473 2.194935 1.091300 1.767261 2.397922 8 H 2.372252 2.185088 1.092592 1.748614 3.038863 6 7 8 6 H 0.000000 7 H 3.038862 0.000000 8 H 2.772210 1.757580 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.1381279 19.7495437 19.7158405 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0964054531 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.71D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000548 0.000354 -0.001370 Rot= 1.000000 -0.000030 0.000000 0.000074 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8554677629 A.U. after 6 cycles NFock= 6 Conv=0.30D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000969498 -0.000913112 0.002443760 2 6 0.000963301 0.001362045 -0.002369947 3 6 0.000935793 -0.001362055 -0.002380983 4 1 -0.000982067 0.000913005 0.002438337 5 1 -0.000031172 0.000168435 0.000012253 6 1 0.000067628 -0.000165656 -0.000073820 7 1 0.000014223 -0.000168126 0.000030392 8 1 0.000001792 0.000165463 -0.000099991 ------------------------------------------------------------------- Cartesian Forces: Max 0.002443760 RMS 0.001162301 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002171513 RMS 0.000641784 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 285 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01177 0.05229 0.05318 0.05397 0.15950 Eigenvalues --- 0.16000 0.16000 0.16000 0.16066 0.16547 Eigenvalues --- 0.28257 0.34628 0.34636 0.34636 0.34636 Eigenvalues --- 0.34639 0.355041000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.73113517D-06 EMin= 1.17657270D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00354143 RMS(Int)= 0.00001005 Iteration 2 RMS(Cart)= 0.00000923 RMS(Int)= 0.00000199 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000199 Iteration 1 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06324 0.00001 0.00000 0.00003 0.00003 2.06326 R2 2.90659 -0.00003 0.00000 -0.00034 -0.00034 2.90625 R3 2.06226 0.00006 0.00000 0.00002 0.00002 2.06227 R4 2.06470 -0.00007 0.00000 0.00004 0.00004 2.06474 R5 2.06324 0.00001 0.00000 0.00003 0.00003 2.06326 R6 2.06226 0.00006 0.00000 0.00002 0.00002 2.06227 R7 2.06470 -0.00007 0.00000 0.00004 0.00004 2.06474 A1 1.94895 -0.00002 0.00000 -0.00008 -0.00008 1.94887 A2 1.88664 -0.00067 0.00000 0.00311 0.00311 1.88975 A3 1.85625 0.00071 0.00000 -0.00304 -0.00305 1.85320 A4 1.95588 -0.00036 0.00000 0.00157 0.00157 1.95745 A5 1.94069 0.00036 0.00000 -0.00177 -0.00177 1.93892 A6 1.87065 0.00002 0.00000 0.00010 0.00010 1.87075 A7 1.94894 -0.00002 0.00000 -0.00008 -0.00008 1.94886 A8 1.95588 -0.00036 0.00000 0.00157 0.00157 1.95745 A9 1.94070 0.00036 0.00000 -0.00177 -0.00177 1.93892 A10 1.88664 -0.00067 0.00000 0.00311 0.00311 1.88975 A11 1.85625 0.00071 0.00000 -0.00304 -0.00305 1.85320 A12 1.87065 0.00002 0.00000 0.00010 0.00010 1.87075 D1 2.47836 0.00217 0.00000 0.00000 0.00000 2.47836 D2 -1.68522 0.00103 0.00000 0.00509 0.00510 -1.68013 D3 0.40803 0.00105 0.00000 0.00507 0.00507 0.41310 D4 -1.68522 0.00103 0.00000 0.00509 0.00510 -1.68012 D5 0.43438 -0.00011 0.00000 0.01019 0.01019 0.44457 D6 2.52763 -0.00009 0.00000 0.01016 0.01016 2.53779 D7 0.40803 0.00105 0.00000 0.00507 0.00507 0.41310 D8 2.52763 -0.00009 0.00000 0.01016 0.01016 2.53779 D9 -1.66230 -0.00007 0.00000 0.01014 0.01013 -1.65217 Item Value Threshold Converged? Maximum Force 0.000130 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.008087 0.001800 NO RMS Displacement 0.003542 0.001200 NO Predicted change in Energy=-3.377755D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.250216 -0.962704 0.645267 2 6 0 -0.001091 -0.002143 1.100631 3 6 0 1.426960 0.002143 1.671471 4 1 0 1.921328 0.962706 1.513307 5 1 0 -0.749729 0.219537 1.863096 6 1 0 -0.111682 0.746313 0.312350 7 1 0 1.443730 -0.219536 2.739896 8 1 0 2.050460 -0.746315 1.176634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091832 0.000000 3 C 2.190193 1.537923 0.000000 4 H 3.029241 2.190190 1.091832 0.000000 5 H 1.769270 1.091308 2.195895 2.794494 0.000000 6 H 1.746644 1.092613 2.183671 2.371129 1.757671 7 H 2.794499 2.195895 1.091309 1.769270 2.402670 8 H 2.371135 2.183673 1.092614 1.746646 3.040585 6 7 8 6 H 0.000000 7 H 3.040584 0.000000 8 H 2.765824 1.757671 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.1317492 19.7574909 19.7165295 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0986469239 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.71D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000589 -0.000366 0.001474 Rot= 1.000000 0.000031 0.000000 -0.000076 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8554711329 A.U. after 6 cycles NFock= 6 Conv=0.48D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.001104975 -0.001024380 0.002764805 2 6 0.001105970 0.001556327 -0.002765014 3 6 0.001104776 -0.001556321 -0.002765529 4 1 -0.001105221 0.001024279 0.002764298 5 1 -0.000000881 0.000000594 -0.000000852 6 1 -0.000001060 0.000000622 0.000000843 7 1 0.000001305 -0.000000295 0.000000000 8 1 0.000000085 -0.000000826 0.000001449 ------------------------------------------------------------------- Cartesian Forces: Max 0.002765529 RMS 0.001329284 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002489848 RMS 0.000732692 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 285 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.37D-06 DEPred=-3.38D-06 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 2.38D-02 DXNew= 5.0454D-01 7.1346D-02 Trust test= 9.98D-01 RLast= 2.38D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01179 0.05211 0.05319 0.05415 0.15946 Eigenvalues --- 0.16000 0.16000 0.16000 0.16066 0.16547 Eigenvalues --- 0.28257 0.34627 0.34636 0.34636 0.34636 Eigenvalues --- 0.34639 0.355031000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.17948230D-02 Quartic linear search produced a step of 0.00012. Iteration 1 RMS(Cart)= 0.00001261 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06326 0.00000 0.00000 0.00000 0.00000 2.06326 R2 2.90625 -0.00000 -0.00000 -0.00000 -0.00000 2.90625 R3 2.06227 0.00000 0.00000 0.00000 0.00000 2.06227 R4 2.06474 -0.00000 0.00000 0.00000 0.00000 2.06474 R5 2.06326 0.00000 0.00000 0.00000 0.00000 2.06326 R6 2.06227 0.00000 0.00000 0.00000 0.00000 2.06227 R7 2.06474 -0.00000 0.00000 0.00000 0.00000 2.06474 A1 1.94887 -0.00001 -0.00000 0.00003 0.00003 1.94890 A2 1.88975 -0.00081 0.00000 -0.00001 -0.00001 1.88975 A3 1.85320 0.00085 -0.00000 -0.00000 -0.00000 1.85320 A4 1.95745 -0.00044 0.00000 0.00000 0.00000 1.95746 A5 1.93892 0.00045 -0.00000 -0.00000 -0.00000 1.93892 A6 1.87075 0.00000 0.00000 -0.00002 -0.00002 1.87073 A7 1.94886 -0.00001 -0.00000 0.00003 0.00003 1.94889 A8 1.95745 -0.00044 0.00000 0.00000 0.00000 1.95746 A9 1.93892 0.00045 -0.00000 -0.00000 -0.00000 1.93892 A10 1.88975 -0.00081 0.00000 -0.00001 -0.00001 1.88975 A11 1.85320 0.00085 -0.00000 -0.00000 -0.00000 1.85320 A12 1.87075 0.00000 0.00000 -0.00002 -0.00002 1.87073 D1 2.47836 0.00249 0.00000 0.00000 0.00000 2.47837 D2 -1.68013 0.00112 0.00000 0.00002 0.00002 -1.68011 D3 0.41310 0.00113 0.00000 -0.00001 -0.00001 0.41309 D4 -1.68012 0.00112 0.00000 0.00002 0.00002 -1.68011 D5 0.44457 -0.00025 0.00000 0.00003 0.00003 0.44460 D6 2.53779 -0.00024 0.00000 0.00000 0.00000 2.53780 D7 0.41310 0.00113 0.00000 -0.00001 -0.00001 0.41309 D8 2.53779 -0.00024 0.00000 0.00000 0.00000 2.53780 D9 -1.65217 -0.00023 0.00000 -0.00003 -0.00002 -1.65219 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000036 0.001800 YES RMS Displacement 0.000013 0.001200 YES Predicted change in Energy=-7.395823D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0918 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5379 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0913 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0926 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0918 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0913 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0926 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.6618 -DE/DX = 0.0 ! ! A2 A(1,2,5) 108.2748 -DE/DX = -0.0008 ! ! A3 A(1,2,6) 106.1805 -DE/DX = 0.0008 ! ! A4 A(3,2,5) 112.1539 -DE/DX = -0.0004 ! ! A5 A(3,2,6) 111.092 -DE/DX = 0.0004 ! ! A6 A(5,2,6) 107.1864 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.6615 -DE/DX = 0.0 ! ! A8 A(2,3,7) 112.1539 -DE/DX = -0.0004 ! ! A9 A(2,3,8) 111.0922 -DE/DX = 0.0004 ! ! A10 A(4,3,7) 108.2748 -DE/DX = -0.0008 ! ! A11 A(4,3,8) 106.1807 -DE/DX = 0.0008 ! ! A12 A(7,3,8) 107.1863 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 141.9998 -DE/DX = 0.0025 ! ! D2 D(1,2,3,7) -96.2642 -DE/DX = 0.0011 ! ! D3 D(1,2,3,8) 23.6687 -DE/DX = 0.0011 ! ! D4 D(5,2,3,4) -96.264 -DE/DX = 0.0011 ! ! D5 D(5,2,3,7) 25.472 -DE/DX = -0.0003 ! ! D6 D(5,2,3,8) 145.4049 -DE/DX = -0.0002 ! ! D7 D(6,2,3,4) 23.6689 -DE/DX = 0.0011 ! ! D8 D(6,2,3,7) 145.4049 -DE/DX = -0.0002 ! ! D9 D(6,2,3,8) -94.6622 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00084145 RMS(Int)= 0.00126457 Iteration 2 RMS(Cart)= 0.00000108 RMS(Int)= 0.00126457 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126457 Iteration 1 RMS(Cart)= 0.00049438 RMS(Int)= 0.00074286 Iteration 2 RMS(Cart)= 0.00029052 RMS(Int)= 0.00082800 Iteration 3 RMS(Cart)= 0.00017071 RMS(Int)= 0.00094282 Iteration 4 RMS(Cart)= 0.00010031 RMS(Int)= 0.00102540 Iteration 5 RMS(Cart)= 0.00005894 RMS(Int)= 0.00107788 Iteration 6 RMS(Cart)= 0.00003464 RMS(Int)= 0.00110987 Iteration 7 RMS(Cart)= 0.00002035 RMS(Int)= 0.00112903 Iteration 8 RMS(Cart)= 0.00001196 RMS(Int)= 0.00114041 Iteration 9 RMS(Cart)= 0.00000703 RMS(Int)= 0.00114713 Iteration 10 RMS(Cart)= 0.00000413 RMS(Int)= 0.00115110 Iteration 11 RMS(Cart)= 0.00000243 RMS(Int)= 0.00115343 Iteration 12 RMS(Cart)= 0.00000143 RMS(Int)= 0.00115481 Iteration 13 RMS(Cart)= 0.00000084 RMS(Int)= 0.00115561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.251682 -0.963565 0.647676 2 6 0 -0.000569 -0.001767 1.099324 3 6 0 1.427483 0.001767 1.670165 4 1 0 1.920730 0.963566 1.516063 5 1 0 -0.747913 0.219839 1.863079 6 1 0 -0.112568 0.746707 0.311259 7 1 0 1.442425 -0.219838 2.738633 8 1 0 2.051854 -0.746708 1.176453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091833 0.000000 3 C 2.190193 1.537922 0.000000 4 H 3.031057 2.190190 1.091833 0.000000 5 H 1.767455 1.091309 2.194793 2.791989 0.000000 6 H 1.748588 1.092614 2.184792 2.373369 1.757669 7 H 2.791994 2.194794 1.091309 1.767455 2.399477 8 H 2.373375 2.184794 1.092614 1.748590 3.040454 6 7 8 6 H 0.000000 7 H 3.040453 0.000000 8 H 2.768315 1.757669 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.1300267 19.7538236 19.7201299 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0984971770 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.71D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000548 0.000349 -0.001372 Rot= 1.000000 -0.000029 0.000000 0.000073 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8555206912 A.U. after 6 cycles NFock= 6 Conv=0.30D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000981356 -0.000911322 0.002473967 2 6 0.000975600 0.001360459 -0.002400348 3 6 0.000947842 -0.001360468 -0.002411497 4 1 -0.000994294 0.000911216 0.002468375 5 1 -0.000030701 0.000168401 0.000011743 6 1 0.000066993 -0.000165947 -0.000072975 7 1 0.000014252 -0.000168087 0.000029690 8 1 0.000001665 0.000165748 -0.000098955 ------------------------------------------------------------------- Cartesian Forces: Max 0.002473967 RMS 0.001174170 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002195481 RMS 0.000648818 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 286 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01180 0.05228 0.05319 0.05399 0.15950 Eigenvalues --- 0.16000 0.16000 0.16000 0.16065 0.16547 Eigenvalues --- 0.28257 0.34627 0.34636 0.34636 0.34636 Eigenvalues --- 0.34639 0.355031000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.69031432D-06 EMin= 1.17969744D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00352715 RMS(Int)= 0.00000997 Iteration 2 RMS(Cart)= 0.00000915 RMS(Int)= 0.00000198 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000198 Iteration 1 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06326 0.00001 0.00000 0.00003 0.00003 2.06329 R2 2.90625 -0.00003 0.00000 -0.00034 -0.00034 2.90591 R3 2.06227 0.00006 0.00000 0.00002 0.00002 2.06229 R4 2.06474 -0.00007 0.00000 0.00004 0.00004 2.06478 R5 2.06326 0.00001 0.00000 0.00003 0.00003 2.06329 R6 2.06228 0.00006 0.00000 0.00002 0.00002 2.06229 R7 2.06474 -0.00007 0.00000 0.00004 0.00004 2.06478 A1 1.94887 -0.00002 0.00000 -0.00008 -0.00008 1.94878 A2 1.88692 -0.00068 0.00000 0.00310 0.00310 1.89001 A3 1.85616 0.00072 0.00000 -0.00303 -0.00303 1.85313 A4 1.95590 -0.00037 0.00000 0.00157 0.00156 1.95746 A5 1.94049 0.00036 0.00000 -0.00177 -0.00177 1.93872 A6 1.87075 0.00002 0.00000 0.00010 0.00010 1.87085 A7 1.94886 -0.00002 0.00000 -0.00008 -0.00008 1.94878 A8 1.95590 -0.00037 0.00000 0.00157 0.00156 1.95746 A9 1.94049 0.00036 0.00000 -0.00177 -0.00177 1.93872 A10 1.88692 -0.00068 0.00000 0.00310 0.00310 1.89001 A11 1.85617 0.00072 0.00000 -0.00303 -0.00303 1.85313 A12 1.87075 0.00002 0.00000 0.00010 0.00010 1.87085 D1 2.48709 0.00220 0.00000 0.00000 0.00000 2.48709 D2 -1.67619 0.00104 0.00000 0.00507 0.00507 -1.67112 D3 0.41705 0.00106 0.00000 0.00505 0.00505 0.42210 D4 -1.67619 0.00104 0.00000 0.00507 0.00507 -1.67111 D5 0.44372 -0.00011 0.00000 0.01014 0.01014 0.45386 D6 2.53696 -0.00009 0.00000 0.01012 0.01012 2.54708 D7 0.41706 0.00106 0.00000 0.00505 0.00505 0.42210 D8 2.53696 -0.00009 0.00000 0.01012 0.01012 2.54708 D9 -1.65298 -0.00007 0.00000 0.01009 0.01009 -1.64289 Item Value Threshold Converged? Maximum Force 0.000130 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.008053 0.001800 NO RMS Displacement 0.003528 0.001200 NO Predicted change in Energy=-3.357455D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.251628 -0.964197 0.649306 2 6 0 -0.001043 -0.002153 1.100759 3 6 0 1.426838 0.002153 1.671531 4 1 0 1.919567 0.964198 1.517207 5 1 0 -0.749322 0.224100 1.862246 6 1 0 -0.110137 0.743159 0.309267 7 1 0 1.444021 -0.224099 2.739001 8 1 0 2.051466 -0.743160 1.173335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091847 0.000000 3 C 2.189982 1.537740 0.000000 4 H 3.030849 2.189979 1.091847 0.000000 5 H 1.769456 1.091318 2.195747 2.791015 0.000000 6 H 1.746628 1.092635 2.183380 2.372272 1.757761 7 H 2.791020 2.195748 1.091319 1.769456 2.404233 8 H 2.372279 2.183381 1.092635 1.746630 3.042139 6 7 8 6 H 0.000000 7 H 3.042138 0.000000 8 H 2.761936 1.757761 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.1236066 19.7617409 19.7209086 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1007541833 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.71D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000588 -0.000359 0.001470 Rot= 1.000000 0.000030 0.000000 -0.000075 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8555240408 A.U. after 6 cycles NFock= 6 Conv=0.47D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.001116439 -0.001020334 0.002793461 2 6 0.001117393 0.001550135 -0.002793666 3 6 0.001116255 -0.001550128 -0.002794170 4 1 -0.001116666 0.001020233 0.002792941 5 1 -0.000000875 0.000000591 -0.000000858 6 1 -0.000001084 0.000000622 0.000000852 7 1 0.000001323 -0.000000291 -0.000000016 8 1 0.000000094 -0.000000830 0.000001454 ------------------------------------------------------------------- Cartesian Forces: Max 0.002794170 RMS 0.001339957 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002511877 RMS 0.000739197 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 286 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.35D-06 DEPred=-3.36D-06 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 2.37D-02 DXNew= 5.0454D-01 7.1034D-02 Trust test= 9.98D-01 RLast= 2.37D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01183 0.05211 0.05320 0.05417 0.15946 Eigenvalues --- 0.16000 0.16000 0.16000 0.16065 0.16546 Eigenvalues --- 0.28256 0.34627 0.34636 0.34636 0.34636 Eigenvalues --- 0.34639 0.355031000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.18264819D-02 Quartic linear search produced a step of 0.00011. Iteration 1 RMS(Cart)= 0.00001268 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06329 0.00000 0.00000 0.00000 0.00000 2.06329 R2 2.90591 -0.00000 -0.00000 -0.00000 -0.00000 2.90591 R3 2.06229 0.00000 0.00000 0.00000 0.00000 2.06229 R4 2.06478 -0.00000 0.00000 0.00000 0.00000 2.06478 R5 2.06329 0.00000 0.00000 0.00000 0.00000 2.06329 R6 2.06229 0.00000 0.00000 0.00000 0.00000 2.06229 R7 2.06478 -0.00000 0.00000 0.00000 0.00000 2.06478 A1 1.94878 -0.00001 -0.00000 0.00003 0.00003 1.94881 A2 1.89001 -0.00082 0.00000 -0.00001 -0.00001 1.89001 A3 1.85313 0.00086 -0.00000 -0.00000 -0.00000 1.85313 A4 1.95746 -0.00045 0.00000 0.00000 0.00000 1.95747 A5 1.93872 0.00045 -0.00000 -0.00000 -0.00000 1.93871 A6 1.87085 0.00000 0.00000 -0.00002 -0.00002 1.87083 A7 1.94878 -0.00001 -0.00000 0.00003 0.00003 1.94881 A8 1.95746 -0.00045 0.00000 0.00000 0.00000 1.95747 A9 1.93872 0.00045 -0.00000 -0.00000 -0.00000 1.93872 A10 1.89001 -0.00082 0.00000 -0.00001 -0.00001 1.89001 A11 1.85313 0.00086 -0.00000 -0.00000 -0.00000 1.85313 A12 1.87085 0.00000 0.00000 -0.00002 -0.00002 1.87083 D1 2.48709 0.00251 0.00000 0.00000 0.00000 2.48709 D2 -1.67112 0.00113 0.00000 0.00002 0.00002 -1.67110 D3 0.42210 0.00114 0.00000 -0.00001 -0.00001 0.42209 D4 -1.67111 0.00113 0.00000 0.00002 0.00002 -1.67110 D5 0.45386 -0.00025 0.00000 0.00003 0.00003 0.45389 D6 2.54708 -0.00024 0.00000 0.00000 0.00000 2.54708 D7 0.42210 0.00114 0.00000 -0.00001 -0.00001 0.42209 D8 2.54708 -0.00024 0.00000 0.00000 0.00000 2.54708 D9 -1.64289 -0.00023 0.00000 -0.00003 -0.00002 -1.64291 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000037 0.001800 YES RMS Displacement 0.000013 0.001200 YES Predicted change in Energy=-7.462318D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0918 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5377 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0913 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0926 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0918 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0913 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0926 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.657 -DE/DX = 0.0 ! ! A2 A(1,2,5) 108.2897 -DE/DX = -0.0008 ! ! A3 A(1,2,6) 106.1766 -DE/DX = 0.0009 ! ! A4 A(3,2,5) 112.1544 -DE/DX = -0.0004 ! ! A5 A(3,2,6) 111.0804 -DE/DX = 0.0005 ! ! A6 A(5,2,6) 107.1921 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.6567 -DE/DX = 0.0 ! ! A8 A(2,3,7) 112.1544 -DE/DX = -0.0004 ! ! A9 A(2,3,8) 111.0805 -DE/DX = 0.0005 ! ! A10 A(4,3,7) 108.2897 -DE/DX = -0.0008 ! ! A11 A(4,3,8) 106.1768 -DE/DX = 0.0009 ! ! A12 A(7,3,8) 107.192 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 142.4998 -DE/DX = 0.0025 ! ! D2 D(1,2,3,7) -95.748 -DE/DX = 0.0011 ! ! D3 D(1,2,3,8) 24.1845 -DE/DX = 0.0011 ! ! D4 D(5,2,3,4) -95.7478 -DE/DX = 0.0011 ! ! D5 D(5,2,3,7) 26.0044 -DE/DX = -0.0003 ! ! D6 D(5,2,3,8) 145.9369 -DE/DX = -0.0002 ! ! D7 D(6,2,3,4) 24.1847 -DE/DX = 0.0011 ! ! D8 D(6,2,3,7) 145.9368 -DE/DX = -0.0002 ! ! D9 D(6,2,3,8) -94.1307 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00084189 RMS(Int)= 0.00126460 Iteration 2 RMS(Cart)= 0.00000108 RMS(Int)= 0.00126460 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126460 Iteration 1 RMS(Cart)= 0.00049466 RMS(Int)= 0.00074291 Iteration 2 RMS(Cart)= 0.00029069 RMS(Int)= 0.00082805 Iteration 3 RMS(Cart)= 0.00017082 RMS(Int)= 0.00094288 Iteration 4 RMS(Cart)= 0.00010038 RMS(Int)= 0.00102547 Iteration 5 RMS(Cart)= 0.00005899 RMS(Int)= 0.00107796 Iteration 6 RMS(Cart)= 0.00003466 RMS(Int)= 0.00110996 Iteration 7 RMS(Cart)= 0.00002037 RMS(Int)= 0.00112913 Iteration 8 RMS(Cart)= 0.00001197 RMS(Int)= 0.00114051 Iteration 9 RMS(Cart)= 0.00000703 RMS(Int)= 0.00114724 Iteration 10 RMS(Cart)= 0.00000413 RMS(Int)= 0.00115121 Iteration 11 RMS(Cart)= 0.00000243 RMS(Int)= 0.00115354 Iteration 12 RMS(Cart)= 0.00000143 RMS(Int)= 0.00115491 Iteration 13 RMS(Cart)= 0.00000084 RMS(Int)= 0.00115572 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.253090 -0.965047 0.651721 2 6 0 -0.000521 -0.001782 1.099450 3 6 0 1.427361 0.001782 1.670223 4 1 0 1.918962 0.965049 1.519965 5 1 0 -0.747505 0.224398 1.862230 6 1 0 -0.111028 0.743548 0.308171 7 1 0 1.442716 -0.224396 2.737736 8 1 0 2.052867 -0.743549 1.173156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091848 0.000000 3 C 2.189982 1.537739 0.000000 4 H 3.032644 2.189979 1.091848 0.000000 5 H 1.767641 1.091318 2.194646 2.788504 0.000000 6 H 1.748573 1.092635 2.184501 2.374524 1.757759 7 H 2.788509 2.194646 1.091319 1.767642 2.401041 8 H 2.374530 2.184503 1.092635 1.748575 3.042011 6 7 8 6 H 0.000000 7 H 3.042010 0.000000 8 H 2.764435 1.757759 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.1218630 19.7581109 19.7244680 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1006018591 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.72D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000549 0.000345 -0.001374 Rot= 1.000000 -0.000029 0.000000 0.000072 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8555740687 A.U. after 6 cycles NFock= 6 Conv=0.30D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000992401 -0.000908505 0.002502101 2 6 0.000987069 0.001357280 -0.002428691 3 6 0.000959072 -0.001357289 -0.002439948 4 1 -0.001005683 0.000908400 0.002496355 5 1 -0.000030234 0.000168367 0.000011236 6 1 0.000066357 -0.000166227 -0.000072127 7 1 0.000014281 -0.000168050 0.000028992 8 1 0.000001539 0.000166024 -0.000097918 ------------------------------------------------------------------- Cartesian Forces: Max 0.002502101 RMS 0.001185022 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002217561 RMS 0.000655300 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 287 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01183 0.05228 0.05320 0.05401 0.15950 Eigenvalues --- 0.16000 0.16000 0.16000 0.16065 0.16546 Eigenvalues --- 0.28256 0.34627 0.34636 0.34636 0.34636 Eigenvalues --- 0.34639 0.355031000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.64946341D-06 EMin= 1.18286434D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00351279 RMS(Int)= 0.00000989 Iteration 2 RMS(Cart)= 0.00000907 RMS(Int)= 0.00000196 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000196 Iteration 1 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06329 0.00001 0.00000 0.00003 0.00003 2.06332 R2 2.90591 -0.00003 0.00000 -0.00034 -0.00034 2.90556 R3 2.06229 0.00006 0.00000 0.00002 0.00002 2.06231 R4 2.06478 -0.00007 0.00000 0.00004 0.00004 2.06482 R5 2.06329 0.00000 0.00000 0.00003 0.00003 2.06332 R6 2.06229 0.00006 0.00000 0.00002 0.00002 2.06231 R7 2.06478 -0.00007 0.00000 0.00004 0.00004 2.06482 A1 1.94878 -0.00002 0.00000 -0.00008 -0.00009 1.94870 A2 1.88717 -0.00069 0.00000 0.00309 0.00308 1.89026 A3 1.85610 0.00072 0.00000 -0.00302 -0.00302 1.85308 A4 1.95591 -0.00037 0.00000 0.00156 0.00156 1.95747 A5 1.94028 0.00037 0.00000 -0.00176 -0.00176 1.93852 A6 1.87085 0.00002 0.00000 0.00010 0.00010 1.87096 A7 1.94878 -0.00002 0.00000 -0.00008 -0.00009 1.94869 A8 1.95591 -0.00037 0.00000 0.00156 0.00156 1.95747 A9 1.94028 0.00037 0.00000 -0.00176 -0.00176 1.93852 A10 1.88717 -0.00069 0.00000 0.00309 0.00308 1.89026 A11 1.85610 0.00072 0.00000 -0.00302 -0.00302 1.85308 A12 1.87085 0.00002 0.00000 0.00010 0.00010 1.87096 D1 2.49582 0.00222 0.00000 0.00000 0.00000 2.49582 D2 -1.66718 0.00105 0.00000 0.00505 0.00505 -1.66213 D3 0.42606 0.00107 0.00000 0.00502 0.00502 0.43108 D4 -1.66718 0.00105 0.00000 0.00505 0.00505 -1.66213 D5 0.45301 -0.00011 0.00000 0.01009 0.01010 0.46311 D6 2.54625 -0.00009 0.00000 0.01007 0.01007 2.55632 D7 0.42606 0.00107 0.00000 0.00502 0.00502 0.43108 D8 2.54625 -0.00009 0.00000 0.01007 0.01007 2.55632 D9 -1.64370 -0.00007 0.00000 0.01005 0.01005 -1.63366 Item Value Threshold Converged? Maximum Force 0.000130 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.008017 0.001800 NO RMS Displacement 0.003514 0.001200 NO Predicted change in Energy=-3.337131D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.253041 -0.965669 0.653345 2 6 0 -0.000993 -0.002161 1.100880 3 6 0 1.426718 0.002161 1.671585 4 1 0 1.917807 0.965670 1.521107 5 1 0 -0.748901 0.228641 1.861382 6 1 0 -0.108605 0.740004 0.306206 7 1 0 1.444312 -0.228639 2.738084 8 1 0 2.052466 -0.740005 1.170062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091862 0.000000 3 C 2.189770 1.537557 0.000000 4 H 3.032435 2.189767 1.091862 0.000000 5 H 1.769634 1.091329 2.195594 2.787531 0.000000 6 H 1.746622 1.092656 2.183092 2.373448 1.757852 7 H 2.787536 2.195595 1.091329 1.769634 2.405805 8 H 2.373454 2.183093 1.092656 1.746624 3.043659 6 7 8 6 H 0.000000 7 H 3.043658 0.000000 8 H 2.758062 1.757852 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.1154066 19.7659949 19.7253325 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1028725397 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.72D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000586 -0.000352 0.001466 Rot= 1.000000 0.000029 0.000000 -0.000074 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8555773979 A.U. after 6 cycles NFock= 6 Conv=0.47D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.001127074 -0.001015280 0.002820032 2 6 0.001127990 0.001542411 -0.002820233 3 6 0.001126895 -0.001542402 -0.002820729 4 1 -0.001127276 0.001015181 0.002819506 5 1 -0.000000869 0.000000587 -0.000000862 6 1 -0.000001108 0.000000624 0.000000861 7 1 0.000001338 -0.000000287 -0.000000032 8 1 0.000000103 -0.000000832 0.000001458 ------------------------------------------------------------------- Cartesian Forces: Max 0.002820729 RMS 0.001349616 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002532017 RMS 0.000745146 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 287 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.33D-06 DEPred=-3.34D-06 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 2.36D-02 DXNew= 5.0454D-01 7.0721D-02 Trust test= 9.98D-01 RLast= 2.36D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01186 0.05211 0.05321 0.05419 0.15946 Eigenvalues --- 0.16000 0.16000 0.16000 0.16065 0.16546 Eigenvalues --- 0.28256 0.34627 0.34636 0.34636 0.34636 Eigenvalues --- 0.34639 0.355021000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.18585436D-02 Quartic linear search produced a step of 0.00010. Iteration 1 RMS(Cart)= 0.00001274 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06332 0.00000 0.00000 0.00000 0.00000 2.06332 R2 2.90556 -0.00000 -0.00000 -0.00000 -0.00000 2.90556 R3 2.06231 0.00000 0.00000 0.00000 0.00000 2.06231 R4 2.06482 -0.00000 0.00000 0.00000 0.00000 2.06482 R5 2.06332 0.00000 0.00000 0.00000 0.00000 2.06332 R6 2.06231 0.00000 0.00000 0.00000 0.00000 2.06231 R7 2.06482 -0.00000 0.00000 0.00000 0.00000 2.06482 A1 1.94870 -0.00001 -0.00000 0.00003 0.00003 1.94873 A2 1.89026 -0.00082 0.00000 -0.00001 -0.00001 1.89025 A3 1.85308 0.00086 -0.00000 -0.00000 -0.00000 1.85307 A4 1.95747 -0.00045 0.00000 0.00000 0.00000 1.95747 A5 1.93852 0.00046 -0.00000 -0.00000 -0.00000 1.93852 A6 1.87096 0.00000 0.00000 -0.00002 -0.00002 1.87094 A7 1.94869 -0.00001 -0.00000 0.00003 0.00003 1.94872 A8 1.95747 -0.00045 0.00000 0.00000 0.00000 1.95747 A9 1.93852 0.00046 -0.00000 -0.00000 -0.00000 1.93852 A10 1.89026 -0.00082 0.00000 -0.00001 -0.00001 1.89025 A11 1.85308 0.00086 -0.00000 -0.00000 -0.00000 1.85308 A12 1.87096 0.00000 0.00000 -0.00002 -0.00002 1.87093 D1 2.49582 0.00253 0.00000 0.00000 0.00000 2.49582 D2 -1.66213 0.00114 0.00000 0.00002 0.00002 -1.66211 D3 0.43108 0.00115 0.00000 -0.00001 -0.00001 0.43107 D4 -1.66213 0.00114 0.00000 0.00002 0.00002 -1.66211 D5 0.46311 -0.00026 0.00000 0.00003 0.00003 0.46314 D6 2.55632 -0.00024 0.00000 0.00000 0.00000 2.55632 D7 0.43108 0.00115 0.00000 -0.00001 -0.00001 0.43107 D8 2.55632 -0.00024 0.00000 0.00000 0.00000 2.55632 D9 -1.63366 -0.00023 0.00000 -0.00003 -0.00002 -1.63368 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000037 0.001800 YES RMS Displacement 0.000013 0.001200 YES Predicted change in Energy=-7.523417D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0919 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5376 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0913 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0927 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0919 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0913 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0927 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.6521 -DE/DX = 0.0 ! ! A2 A(1,2,5) 108.3038 -DE/DX = -0.0008 ! ! A3 A(1,2,6) 106.1735 -DE/DX = 0.0009 ! ! A4 A(3,2,5) 112.1546 -DE/DX = -0.0005 ! ! A5 A(3,2,6) 111.0691 -DE/DX = 0.0005 ! ! A6 A(5,2,6) 107.1979 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.6518 -DE/DX = 0.0 ! ! A8 A(2,3,7) 112.1546 -DE/DX = -0.0005 ! ! A9 A(2,3,8) 111.0692 -DE/DX = 0.0005 ! ! A10 A(4,3,7) 108.3038 -DE/DX = -0.0008 ! ! A11 A(4,3,8) 106.1736 -DE/DX = 0.0009 ! ! A12 A(7,3,8) 107.1978 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 142.9998 -DE/DX = 0.0025 ! ! D2 D(1,2,3,7) -95.2331 -DE/DX = 0.0011 ! ! D3 D(1,2,3,8) 24.6991 -DE/DX = 0.0012 ! ! D4 D(5,2,3,4) -95.2329 -DE/DX = 0.0011 ! ! D5 D(5,2,3,7) 26.5341 -DE/DX = -0.0003 ! ! D6 D(5,2,3,8) 146.4663 -DE/DX = -0.0002 ! ! D7 D(6,2,3,4) 24.6992 -DE/DX = 0.0012 ! ! D8 D(6,2,3,7) 146.4662 -DE/DX = -0.0002 ! ! D9 D(6,2,3,8) -93.6016 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00084232 RMS(Int)= 0.00126462 Iteration 2 RMS(Cart)= 0.00000108 RMS(Int)= 0.00126462 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126462 Iteration 1 RMS(Cart)= 0.00049494 RMS(Int)= 0.00074296 Iteration 2 RMS(Cart)= 0.00029087 RMS(Int)= 0.00082810 Iteration 3 RMS(Cart)= 0.00017093 RMS(Int)= 0.00094294 Iteration 4 RMS(Cart)= 0.00010045 RMS(Int)= 0.00102555 Iteration 5 RMS(Cart)= 0.00005903 RMS(Int)= 0.00107805 Iteration 6 RMS(Cart)= 0.00003469 RMS(Int)= 0.00111006 Iteration 7 RMS(Cart)= 0.00002039 RMS(Int)= 0.00112923 Iteration 8 RMS(Cart)= 0.00001198 RMS(Int)= 0.00114062 Iteration 9 RMS(Cart)= 0.00000704 RMS(Int)= 0.00114735 Iteration 10 RMS(Cart)= 0.00000414 RMS(Int)= 0.00115131 Iteration 11 RMS(Cart)= 0.00000243 RMS(Int)= 0.00115365 Iteration 12 RMS(Cart)= 0.00000143 RMS(Int)= 0.00115502 Iteration 13 RMS(Cart)= 0.00000084 RMS(Int)= 0.00115583 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.254500 -0.966509 0.655767 2 6 0 -0.000470 -0.001795 1.099570 3 6 0 1.427242 0.001794 1.670275 4 1 0 1.917194 0.966510 1.523867 5 1 0 -0.747084 0.228934 1.861365 6 1 0 -0.109502 0.740389 0.305106 7 1 0 1.443007 -0.228932 2.736819 8 1 0 2.053874 -0.740390 1.169883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091863 0.000000 3 C 2.189770 1.537556 0.000000 4 H 3.034207 2.189767 1.091863 0.000000 5 H 1.767820 1.091329 2.194493 2.785014 0.000000 6 H 1.748567 1.092656 2.184213 2.375711 1.757850 7 H 2.785019 2.194494 1.091329 1.767820 2.402615 8 H 2.375718 2.184215 1.092656 1.748569 3.043534 6 7 8 6 H 0.000000 7 H 3.043533 0.000000 8 H 2.760568 1.757850 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.1136432 19.7624024 19.7288508 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1027177709 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.72D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000550 0.000340 -0.001375 Rot= 1.000000 -0.000028 0.000000 0.000071 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8556278555 A.U. after 6 cycles NFock= 6 Conv=0.30D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.001002627 -0.000904690 0.002528149 2 6 0.000997704 0.001352554 -0.002454960 3 6 0.000969477 -0.001352561 -0.002466321 4 1 -0.001016228 0.000904588 0.002522262 5 1 -0.000029772 0.000168330 0.000010732 6 1 0.000065720 -0.000166496 -0.000071279 7 1 0.000014312 -0.000168016 0.000028299 8 1 0.000001414 0.000166291 -0.000096882 ------------------------------------------------------------------- Cartesian Forces: Max 0.002528149 RMS 0.001194859 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002237752 RMS 0.000661230 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 288 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01186 0.05228 0.05320 0.05403 0.15950 Eigenvalues --- 0.16000 0.16000 0.16000 0.16065 0.16545 Eigenvalues --- 0.28256 0.34627 0.34636 0.34636 0.34636 Eigenvalues --- 0.34639 0.355021000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.60861429D-06 EMin= 1.18607141D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00349835 RMS(Int)= 0.00000980 Iteration 2 RMS(Cart)= 0.00000899 RMS(Int)= 0.00000194 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000194 Iteration 1 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06332 0.00000 0.00000 0.00003 0.00003 2.06335 R2 2.90556 -0.00003 0.00000 -0.00035 -0.00035 2.90521 R3 2.06231 0.00006 0.00000 0.00002 0.00002 2.06233 R4 2.06482 -0.00007 0.00000 0.00004 0.00004 2.06486 R5 2.06332 0.00000 0.00000 0.00003 0.00003 2.06335 R6 2.06231 0.00006 0.00000 0.00002 0.00002 2.06233 R7 2.06482 -0.00007 0.00000 0.00004 0.00004 2.06486 A1 1.94870 -0.00002 0.00000 -0.00008 -0.00009 1.94861 A2 1.88742 -0.00069 0.00000 0.00307 0.00307 1.89049 A3 1.85604 0.00073 0.00000 -0.00300 -0.00301 1.85304 A4 1.95591 -0.00037 0.00000 0.00155 0.00155 1.95746 A5 1.94008 0.00037 0.00000 -0.00175 -0.00175 1.93833 A6 1.87095 0.00002 0.00000 0.00010 0.00011 1.87106 A7 1.94869 -0.00002 0.00000 -0.00008 -0.00009 1.94860 A8 1.95591 -0.00037 0.00000 0.00155 0.00155 1.95746 A9 1.94009 0.00037 0.00000 -0.00175 -0.00175 1.93833 A10 1.88742 -0.00069 0.00000 0.00307 0.00307 1.89049 A11 1.85605 0.00073 0.00000 -0.00300 -0.00301 1.85304 A12 1.87095 0.00002 0.00000 0.00011 0.00011 1.87106 D1 2.50454 0.00224 0.00000 0.00000 0.00000 2.50454 D2 -1.65820 0.00106 0.00000 0.00502 0.00503 -1.65317 D3 0.43504 0.00108 0.00000 0.00500 0.00500 0.44004 D4 -1.65819 0.00106 0.00000 0.00502 0.00503 -1.65317 D5 0.46226 -0.00012 0.00000 0.01005 0.01005 0.47231 D6 2.55549 -0.00009 0.00000 0.01003 0.01003 2.56551 D7 0.43504 0.00108 0.00000 0.00500 0.00500 0.44004 D8 2.55549 -0.00009 0.00000 0.01003 0.01003 2.56551 D9 -1.63447 -0.00007 0.00000 0.01001 0.01000 -1.62446 Item Value Threshold Converged? Maximum Force 0.000130 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.007982 0.001800 NO RMS Displacement 0.003499 0.001200 NO Predicted change in Energy=-3.316800D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.254456 -0.967119 0.657383 2 6 0 -0.000941 -0.002166 1.100996 3 6 0 1.426599 0.002166 1.671632 4 1 0 1.916048 0.967120 1.525008 5 1 0 -0.748466 0.233158 1.860503 6 1 0 -0.107086 0.736850 0.303168 7 1 0 1.444603 -0.233156 2.737148 8 1 0 2.053460 -0.736851 1.166813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091877 0.000000 3 C 2.189557 1.537373 0.000000 4 H 3.033997 2.189554 1.091877 0.000000 5 H 1.769804 1.091339 2.195436 2.784042 0.000000 6 H 1.746624 1.092677 2.182807 2.374655 1.757944 7 H 2.784048 2.195437 1.091340 1.769804 2.407386 8 H 2.374661 2.182809 1.092676 1.746626 3.045146 6 7 8 6 H 0.000000 7 H 3.045145 0.000000 8 H 2.754203 1.757944 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.1071554 19.7702499 19.7297974 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1050002822 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.72D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000584 -0.000345 0.001461 Rot= 1.000000 0.000029 0.000000 -0.000072 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8556311644 A.U. after 6 cycles NFock= 6 Conv=0.47D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.001136875 -0.001009248 0.002844504 2 6 0.001137755 0.001533199 -0.002844704 3 6 0.001136693 -0.001533189 -0.002845197 4 1 -0.001137045 0.001009151 0.002843980 5 1 -0.000000863 0.000000580 -0.000000865 6 1 -0.000001130 0.000000626 0.000000871 7 1 0.000001353 -0.000000286 -0.000000048 8 1 0.000000112 -0.000000833 0.000001459 ------------------------------------------------------------------- Cartesian Forces: Max 0.002845197 RMS 0.001358264 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002550267 RMS 0.000750540 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 288 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.31D-06 DEPred=-3.32D-06 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 2.35D-02 DXNew= 5.0454D-01 7.0407D-02 Trust test= 9.98D-01 RLast= 2.35D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01189 0.05211 0.05321 0.05420 0.15946 Eigenvalues --- 0.16000 0.16000 0.16000 0.16065 0.16545 Eigenvalues --- 0.28255 0.34627 0.34636 0.34636 0.34636 Eigenvalues --- 0.34638 0.355011000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.18909891D-02 Quartic linear search produced a step of 0.00010. Iteration 1 RMS(Cart)= 0.00001279 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06335 0.00000 0.00000 0.00000 0.00000 2.06335 R2 2.90521 -0.00000 -0.00000 -0.00000 -0.00000 2.90521 R3 2.06233 0.00000 0.00000 0.00000 0.00000 2.06233 R4 2.06486 -0.00000 0.00000 0.00000 0.00000 2.06486 R5 2.06335 0.00000 0.00000 0.00000 0.00000 2.06335 R6 2.06233 0.00000 0.00000 0.00000 0.00000 2.06233 R7 2.06486 -0.00000 0.00000 0.00000 0.00000 2.06486 A1 1.94861 -0.00001 -0.00000 0.00003 0.00003 1.94864 A2 1.89049 -0.00083 0.00000 -0.00001 -0.00001 1.89048 A3 1.85304 0.00087 -0.00000 -0.00000 -0.00000 1.85303 A4 1.95746 -0.00045 0.00000 0.00000 0.00000 1.95746 A5 1.93833 0.00046 -0.00000 -0.00000 -0.00000 1.93833 A6 1.87106 0.00000 0.00000 -0.00002 -0.00002 1.87104 A7 1.94860 -0.00001 -0.00000 0.00003 0.00003 1.94864 A8 1.95746 -0.00045 0.00000 0.00000 0.00000 1.95746 A9 1.93833 0.00046 -0.00000 -0.00000 -0.00000 1.93833 A10 1.89049 -0.00083 0.00000 -0.00001 -0.00001 1.89048 A11 1.85304 0.00087 -0.00000 -0.00000 -0.00000 1.85304 A12 1.87106 0.00000 0.00000 -0.00002 -0.00002 1.87104 D1 2.50454 0.00255 0.00000 0.00000 0.00000 2.50455 D2 -1.65317 0.00115 0.00000 0.00002 0.00002 -1.65315 D3 0.44004 0.00116 0.00000 -0.00001 -0.00001 0.44003 D4 -1.65317 0.00115 0.00000 0.00002 0.00002 -1.65315 D5 0.47231 -0.00026 0.00000 0.00003 0.00003 0.47234 D6 2.56551 -0.00024 0.00000 0.00000 0.00000 2.56552 D7 0.44004 0.00116 0.00000 -0.00001 -0.00001 0.44003 D8 2.56551 -0.00024 0.00000 0.00000 0.00000 2.56552 D9 -1.62446 -0.00023 0.00000 -0.00003 -0.00002 -1.62449 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000037 0.001800 YES RMS Displacement 0.000013 0.001200 YES Predicted change in Energy=-7.579122D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0919 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5374 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0913 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0927 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0919 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0913 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0927 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.6471 -DE/DX = 0.0 ! ! A2 A(1,2,5) 108.3171 -DE/DX = -0.0008 ! ! A3 A(1,2,6) 106.1712 -DE/DX = 0.0009 ! ! A4 A(3,2,5) 112.1543 -DE/DX = -0.0005 ! ! A5 A(3,2,6) 111.0581 -DE/DX = 0.0005 ! ! A6 A(5,2,6) 107.2038 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.6468 -DE/DX = 0.0 ! ! A8 A(2,3,7) 112.1544 -DE/DX = -0.0005 ! ! A9 A(2,3,8) 111.0583 -DE/DX = 0.0005 ! ! A10 A(4,3,7) 108.3171 -DE/DX = -0.0008 ! ! A11 A(4,3,8) 106.1714 -DE/DX = 0.0009 ! ! A12 A(7,3,8) 107.2037 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 143.4998 -DE/DX = 0.0026 ! ! D2 D(1,2,3,7) -94.7196 -DE/DX = 0.0011 ! ! D3 D(1,2,3,8) 25.2124 -DE/DX = 0.0012 ! ! D4 D(5,2,3,4) -94.7194 -DE/DX = 0.0011 ! ! D5 D(5,2,3,7) 27.0612 -DE/DX = -0.0003 ! ! D6 D(5,2,3,8) 146.9931 -DE/DX = -0.0002 ! ! D7 D(6,2,3,4) 25.2125 -DE/DX = 0.0012 ! ! D8 D(6,2,3,7) 146.9931 -DE/DX = -0.0002 ! ! D9 D(6,2,3,8) -93.0749 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00084275 RMS(Int)= 0.00126465 Iteration 2 RMS(Cart)= 0.00000108 RMS(Int)= 0.00126465 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126465 Iteration 1 RMS(Cart)= 0.00049521 RMS(Int)= 0.00074301 Iteration 2 RMS(Cart)= 0.00029104 RMS(Int)= 0.00082815 Iteration 3 RMS(Cart)= 0.00017104 RMS(Int)= 0.00094301 Iteration 4 RMS(Cart)= 0.00010052 RMS(Int)= 0.00102563 Iteration 5 RMS(Cart)= 0.00005907 RMS(Int)= 0.00107814 Iteration 6 RMS(Cart)= 0.00003472 RMS(Int)= 0.00111015 Iteration 7 RMS(Cart)= 0.00002040 RMS(Int)= 0.00112933 Iteration 8 RMS(Cart)= 0.00001199 RMS(Int)= 0.00114072 Iteration 9 RMS(Cart)= 0.00000705 RMS(Int)= 0.00114745 Iteration 10 RMS(Cart)= 0.00000414 RMS(Int)= 0.00115142 Iteration 11 RMS(Cart)= 0.00000243 RMS(Int)= 0.00115376 Iteration 12 RMS(Cart)= 0.00000143 RMS(Int)= 0.00115514 Iteration 13 RMS(Cart)= 0.00000084 RMS(Int)= 0.00115594 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.255911 -0.967949 0.659811 2 6 0 -0.000417 -0.001805 1.099684 3 6 0 1.427124 0.001805 1.670321 4 1 0 1.915428 0.967950 1.527769 5 1 0 -0.746648 0.233447 1.860485 6 1 0 -0.107988 0.737230 0.302064 7 1 0 1.443297 -0.233445 2.735882 8 1 0 2.054874 -0.737231 1.166636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091878 0.000000 3 C 2.189557 1.537372 0.000000 4 H 3.035748 2.189554 1.091878 0.000000 5 H 1.767991 1.091340 2.194335 2.781518 0.000000 6 H 1.748570 1.092677 2.183929 2.376931 1.757942 7 H 2.781524 2.194336 1.091340 1.767991 2.404197 8 H 2.376937 2.183931 1.092677 1.748572 3.045023 6 7 8 6 H 0.000000 7 H 3.045023 0.000000 8 H 2.756718 1.757942 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.1053735 19.7666954 19.7332743 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1048432027 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.72D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000551 0.000336 -0.001377 Rot= 1.000000 -0.000028 0.000000 0.000070 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8556820118 A.U. after 6 cycles NFock= 6 Conv=0.30D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.001012030 -0.000899905 0.002552099 2 6 0.001007498 0.001346322 -0.002479144 3 6 0.000979054 -0.001346329 -0.002490604 4 1 -0.001025924 0.000899807 0.002546085 5 1 -0.000029314 0.000168293 0.000010229 6 1 0.000065083 -0.000166754 -0.000070429 7 1 0.000014344 -0.000167984 0.000027610 8 1 0.000001289 0.000166550 -0.000095846 ------------------------------------------------------------------- Cartesian Forces: Max 0.002552099 RMS 0.001203682 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002256053 RMS 0.000666607 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 289 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01189 0.05228 0.05321 0.05404 0.15949 Eigenvalues --- 0.16000 0.16000 0.16000 0.16065 0.16545 Eigenvalues --- 0.28255 0.34627 0.34636 0.34636 0.34636 Eigenvalues --- 0.34638 0.355011000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.56779700D-06 EMin= 1.18931673D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00348385 RMS(Int)= 0.00000972 Iteration 2 RMS(Cart)= 0.00000891 RMS(Int)= 0.00000193 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000193 Iteration 1 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06335 0.00000 0.00000 0.00003 0.00003 2.06338 R2 2.90521 -0.00003 0.00000 -0.00035 -0.00035 2.90486 R3 2.06233 0.00006 0.00000 0.00002 0.00002 2.06235 R4 2.06486 -0.00007 0.00000 0.00004 0.00004 2.06490 R5 2.06335 0.00000 0.00000 0.00003 0.00003 2.06338 R6 2.06233 0.00006 0.00000 0.00002 0.00002 2.06236 R7 2.06486 -0.00007 0.00000 0.00004 0.00004 2.06490 A1 1.94861 -0.00002 0.00000 -0.00008 -0.00009 1.94852 A2 1.88765 -0.00070 0.00000 0.00306 0.00306 1.89071 A3 1.85600 0.00074 0.00000 -0.00299 -0.00299 1.85301 A4 1.95591 -0.00038 0.00000 0.00154 0.00154 1.95745 A5 1.93989 0.00037 0.00000 -0.00175 -0.00175 1.93815 A6 1.87106 0.00002 0.00000 0.00011 0.00011 1.87116 A7 1.94860 -0.00002 0.00000 -0.00008 -0.00009 1.94852 A8 1.95591 -0.00038 0.00000 0.00154 0.00154 1.95745 A9 1.93990 0.00037 0.00000 -0.00175 -0.00175 1.93815 A10 1.88765 -0.00070 0.00000 0.00306 0.00306 1.89071 A11 1.85601 0.00074 0.00000 -0.00299 -0.00299 1.85301 A12 1.87105 0.00002 0.00000 0.00011 0.00011 1.87116 D1 2.51327 0.00226 0.00000 0.00000 0.00000 2.51327 D2 -1.64923 0.00107 0.00000 0.00500 0.00500 -1.64423 D3 0.44400 0.00109 0.00000 0.00498 0.00498 0.44898 D4 -1.64923 0.00107 0.00000 0.00500 0.00500 -1.64423 D5 0.47145 -0.00012 0.00000 0.01000 0.01001 0.48146 D6 2.56468 -0.00010 0.00000 0.00998 0.00998 2.57466 D7 0.44400 0.00109 0.00000 0.00498 0.00498 0.44898 D8 2.56468 -0.00010 0.00000 0.00998 0.00998 2.57466 D9 -1.62527 -0.00008 0.00000 0.00996 0.00996 -1.61532 Item Value Threshold Converged? Maximum Force 0.000129 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.007947 0.001800 NO RMS Displacement 0.003485 0.001200 NO Predicted change in Energy=-3.296476D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.255871 -0.968548 0.661421 2 6 0 -0.000885 -0.002169 1.101106 3 6 0 1.426483 0.002168 1.671674 4 1 0 1.914290 0.968550 1.528909 5 1 0 -0.748017 0.237652 1.859609 6 1 0 -0.105580 0.733696 0.300152 7 1 0 1.444893 -0.237650 2.736191 8 1 0 2.054448 -0.733697 1.163590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091893 0.000000 3 C 2.189342 1.537188 0.000000 4 H 3.035537 2.189339 1.091893 0.000000 5 H 1.769967 1.091351 2.195273 2.780549 0.000000 6 H 1.746636 1.092697 2.182527 2.375895 1.758036 7 H 2.780554 2.195274 1.091352 1.769967 2.408975 8 H 2.375901 2.182528 1.092697 1.746638 3.046599 6 7 8 6 H 0.000000 7 H 3.046599 0.000000 8 H 2.750361 1.758037 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.0988593 19.7745031 19.7342992 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1071357197 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.72D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000582 -0.000339 0.001457 Rot= 1.000000 0.000028 0.000000 -0.000071 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8556853003 A.U. after 6 cycles NFock= 6 Conv=0.47D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.001145837 -0.001002268 0.002866870 2 6 0.001146684 0.001522544 -0.002867069 3 6 0.001145644 -0.001522533 -0.002867561 4 1 -0.001145970 0.001002174 0.002866353 5 1 -0.000000856 0.000000572 -0.000000867 6 1 -0.000001151 0.000000629 0.000000881 7 1 0.000001366 -0.000000286 -0.000000064 8 1 0.000000121 -0.000000832 0.000001459 ------------------------------------------------------------------- Cartesian Forces: Max 0.002867561 RMS 0.001365904 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002566628 RMS 0.000755379 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 289 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.29D-06 DEPred=-3.30D-06 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 2.34D-02 DXNew= 5.0454D-01 7.0092D-02 Trust test= 9.98D-01 RLast= 2.34D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01192 0.05211 0.05322 0.05422 0.15945 Eigenvalues --- 0.16000 0.16000 0.16000 0.16065 0.16544 Eigenvalues --- 0.28255 0.34627 0.34636 0.34636 0.34636 Eigenvalues --- 0.34638 0.355001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.19237976D-02 Quartic linear search produced a step of 0.00009. Iteration 1 RMS(Cart)= 0.00001283 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06338 0.00000 0.00000 0.00000 0.00000 2.06338 R2 2.90486 -0.00000 -0.00000 -0.00000 -0.00000 2.90486 R3 2.06235 0.00000 0.00000 0.00000 0.00000 2.06235 R4 2.06490 -0.00000 0.00000 0.00000 0.00000 2.06490 R5 2.06338 0.00000 0.00000 0.00000 0.00000 2.06338 R6 2.06236 0.00000 0.00000 0.00000 0.00000 2.06236 R7 2.06490 -0.00000 0.00000 0.00000 0.00000 2.06490 A1 1.94852 -0.00001 -0.00000 0.00003 0.00003 1.94855 A2 1.89071 -0.00083 0.00000 -0.00001 -0.00001 1.89070 A3 1.85301 0.00088 -0.00000 -0.00000 -0.00000 1.85301 A4 1.95745 -0.00046 0.00000 0.00000 0.00000 1.95745 A5 1.93815 0.00046 -0.00000 -0.00000 -0.00000 1.93814 A6 1.87116 0.00000 0.00000 -0.00002 -0.00002 1.87114 A7 1.94852 -0.00001 -0.00000 0.00003 0.00003 1.94855 A8 1.95745 -0.00046 0.00000 0.00000 0.00000 1.95745 A9 1.93815 0.00046 -0.00000 -0.00000 -0.00000 1.93814 A10 1.89071 -0.00083 0.00000 -0.00001 -0.00001 1.89070 A11 1.85301 0.00088 -0.00000 -0.00000 -0.00000 1.85301 A12 1.87116 0.00000 0.00000 -0.00002 -0.00002 1.87114 D1 2.51327 0.00257 0.00000 0.00000 0.00000 2.51327 D2 -1.64423 0.00115 0.00000 0.00002 0.00002 -1.64421 D3 0.44898 0.00117 0.00000 -0.00001 -0.00001 0.44896 D4 -1.64423 0.00115 0.00000 0.00002 0.00002 -1.64421 D5 0.48146 -0.00026 0.00000 0.00003 0.00003 0.48149 D6 2.57466 -0.00025 0.00000 0.00000 0.00000 2.57467 D7 0.44898 0.00117 0.00000 -0.00001 -0.00001 0.44897 D8 2.57466 -0.00025 0.00000 0.00000 0.00000 2.57467 D9 -1.61532 -0.00023 0.00000 -0.00003 -0.00002 -1.61534 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000037 0.001800 YES RMS Displacement 0.000013 0.001200 YES Predicted change in Energy=-7.629433D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0919 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5372 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0914 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0927 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0919 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0914 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0927 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.642 -DE/DX = 0.0 ! ! A2 A(1,2,5) 108.3297 -DE/DX = -0.0008 ! ! A3 A(1,2,6) 106.1697 -DE/DX = 0.0009 ! ! A4 A(3,2,5) 112.1537 -DE/DX = -0.0005 ! ! A5 A(3,2,6) 111.0476 -DE/DX = 0.0005 ! ! A6 A(5,2,6) 107.2097 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.6418 -DE/DX = 0.0 ! ! A8 A(2,3,7) 112.1537 -DE/DX = -0.0005 ! ! A9 A(2,3,8) 111.0477 -DE/DX = 0.0005 ! ! A10 A(4,3,7) 108.3297 -DE/DX = -0.0008 ! ! A11 A(4,3,8) 106.1699 -DE/DX = 0.0009 ! ! A12 A(7,3,8) 107.2097 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 143.9998 -DE/DX = 0.0026 ! ! D2 D(1,2,3,7) -94.2074 -DE/DX = 0.0012 ! ! D3 D(1,2,3,8) 25.7244 -DE/DX = 0.0012 ! ! D4 D(5,2,3,4) -94.2072 -DE/DX = 0.0012 ! ! D5 D(5,2,3,7) 27.5856 -DE/DX = -0.0003 ! ! D6 D(5,2,3,8) 147.5174 -DE/DX = -0.0002 ! ! D7 D(6,2,3,4) 25.7246 -DE/DX = 0.0012 ! ! D8 D(6,2,3,7) 147.5173 -DE/DX = -0.0002 ! ! D9 D(6,2,3,8) -92.5508 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00084318 RMS(Int)= 0.00126468 Iteration 2 RMS(Cart)= 0.00000108 RMS(Int)= 0.00126468 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126468 Iteration 1 RMS(Cart)= 0.00049548 RMS(Int)= 0.00074306 Iteration 2 RMS(Cart)= 0.00029121 RMS(Int)= 0.00082821 Iteration 3 RMS(Cart)= 0.00017115 RMS(Int)= 0.00094307 Iteration 4 RMS(Cart)= 0.00010059 RMS(Int)= 0.00102571 Iteration 5 RMS(Cart)= 0.00005912 RMS(Int)= 0.00107823 Iteration 6 RMS(Cart)= 0.00003474 RMS(Int)= 0.00111025 Iteration 7 RMS(Cart)= 0.00002042 RMS(Int)= 0.00112944 Iteration 8 RMS(Cart)= 0.00001200 RMS(Int)= 0.00114083 Iteration 9 RMS(Cart)= 0.00000705 RMS(Int)= 0.00114756 Iteration 10 RMS(Cart)= 0.00000414 RMS(Int)= 0.00115153 Iteration 11 RMS(Cart)= 0.00000244 RMS(Int)= 0.00115387 Iteration 12 RMS(Cart)= 0.00000143 RMS(Int)= 0.00115525 Iteration 13 RMS(Cart)= 0.00000084 RMS(Int)= 0.00115606 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.257323 -0.969367 0.663854 2 6 0 -0.000361 -0.001813 1.099792 3 6 0 1.427009 0.001812 1.670360 4 1 0 1.913664 0.969368 1.531672 5 1 0 -0.746197 0.237936 1.859591 6 1 0 -0.106488 0.734072 0.299044 7 1 0 1.443588 -0.237934 2.734924 8 1 0 2.055869 -0.734072 1.163413 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091894 0.000000 3 C 2.189342 1.537188 0.000000 4 H 3.037266 2.189339 1.091894 0.000000 5 H 1.768154 1.091351 2.194172 2.778019 0.000000 6 H 1.748583 1.092697 2.183649 2.378182 1.758035 7 H 2.778024 2.194173 1.091352 1.768153 2.405788 8 H 2.378188 2.183651 1.092697 1.748584 3.046480 6 7 8 6 H 0.000000 7 H 3.046479 0.000000 8 H 2.752883 1.758035 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.0970600 19.7709870 19.7377344 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1069764636 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.72D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000551 0.000331 -0.001379 Rot= 1.000000 -0.000028 0.000000 0.000069 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8557364976 A.U. after 6 cycles NFock= 6 Conv=0.30D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.001020604 -0.000894181 0.002573940 2 6 0.001016447 0.001338632 -0.002501233 3 6 0.000987798 -0.001338638 -0.002512785 4 1 -0.001034768 0.000894087 0.002567813 5 1 -0.000028861 0.000168255 0.000009727 6 1 0.000064445 -0.000167002 -0.000069578 7 1 0.000014378 -0.000167954 0.000026925 8 1 0.000001165 0.000166801 -0.000094811 ------------------------------------------------------------------- Cartesian Forces: Max 0.002573940 RMS 0.001211495 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002272463 RMS 0.000671431 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 290 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01193 0.05229 0.05322 0.05406 0.15949 Eigenvalues --- 0.16000 0.16000 0.16000 0.16065 0.16544 Eigenvalues --- 0.28255 0.34627 0.34636 0.34636 0.34636 Eigenvalues --- 0.34638 0.355001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.52704258D-06 EMin= 1.19259825D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00346931 RMS(Int)= 0.00000964 Iteration 2 RMS(Cart)= 0.00000883 RMS(Int)= 0.00000191 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000191 Iteration 1 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06338 0.00000 0.00000 0.00003 0.00003 2.06341 R2 2.90486 -0.00004 0.00000 -0.00035 -0.00035 2.90451 R3 2.06235 0.00006 0.00000 0.00002 0.00002 2.06238 R4 2.06490 -0.00007 0.00000 0.00004 0.00004 2.06493 R5 2.06338 0.00000 0.00000 0.00003 0.00003 2.06341 R6 2.06236 0.00006 0.00000 0.00002 0.00002 2.06238 R7 2.06490 -0.00007 0.00000 0.00004 0.00004 2.06493 A1 1.94852 -0.00002 0.00000 -0.00008 -0.00009 1.94843 A2 1.88787 -0.00070 0.00000 0.00305 0.00304 1.89092 A3 1.85598 0.00074 0.00000 -0.00298 -0.00298 1.85300 A4 1.95590 -0.00038 0.00000 0.00154 0.00154 1.95743 A5 1.93971 0.00038 0.00000 -0.00174 -0.00174 1.93797 A6 1.87116 0.00002 0.00000 0.00011 0.00011 1.87127 A7 1.94852 -0.00002 0.00000 -0.00008 -0.00009 1.94843 A8 1.95590 -0.00038 0.00000 0.00154 0.00154 1.95743 A9 1.93971 0.00038 0.00000 -0.00174 -0.00174 1.93797 A10 1.88787 -0.00070 0.00000 0.00305 0.00304 1.89092 A11 1.85598 0.00074 0.00000 -0.00298 -0.00298 1.85300 A12 1.87116 0.00002 0.00000 0.00011 0.00011 1.87127 D1 2.52200 0.00227 0.00000 0.00000 0.00000 2.52200 D2 -1.64029 0.00108 0.00000 0.00498 0.00498 -1.63531 D3 0.45293 0.00110 0.00000 0.00496 0.00496 0.45789 D4 -1.64029 0.00108 0.00000 0.00498 0.00498 -1.63531 D5 0.48061 -0.00012 0.00000 0.00996 0.00996 0.49057 D6 2.57383 -0.00010 0.00000 0.00994 0.00994 2.58377 D7 0.45294 0.00110 0.00000 0.00496 0.00496 0.45789 D8 2.57383 -0.00010 0.00000 0.00994 0.00994 2.58377 D9 -1.61613 -0.00008 0.00000 0.00992 0.00991 -1.60621 Item Value Threshold Converged? Maximum Force 0.000129 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.007911 0.001800 NO RMS Displacement 0.003470 0.001200 NO Predicted change in Energy=-3.276175D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.257288 -0.969957 0.665457 2 6 0 -0.000827 -0.002170 1.101210 3 6 0 1.426370 0.002169 1.671709 4 1 0 1.912534 0.969958 1.532810 5 1 0 -0.747553 0.242123 1.858702 6 1 0 -0.104088 0.730542 0.297158 7 1 0 1.445183 -0.242121 2.735214 8 1 0 2.055430 -0.730543 1.160392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091909 0.000000 3 C 2.189126 1.537003 0.000000 4 H 3.037054 2.189123 1.091909 0.000000 5 H 1.770121 1.091363 2.195104 2.777051 0.000000 6 H 1.746657 1.092716 2.182250 2.377166 1.758130 7 H 2.777057 2.195106 1.091363 1.770121 2.410572 8 H 2.377172 2.182252 1.092716 1.746659 3.048020 6 7 8 6 H 0.000000 7 H 3.048020 0.000000 8 H 2.746536 1.758130 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.0905243 19.7787516 19.7388340 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1092771835 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.72D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000580 -0.000332 0.001452 Rot= 1.000000 0.000028 0.000000 -0.000069 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8557397659 A.U. after 6 cycles NFock= 6 Conv=0.47D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.001153957 -0.000994369 0.002887119 2 6 0.001154773 0.001510492 -0.002887318 3 6 0.001153745 -0.001510480 -0.002887815 4 1 -0.001154047 0.000994279 0.002886616 5 1 -0.000000850 0.000000562 -0.000000869 6 1 -0.000001171 0.000000633 0.000000891 7 1 0.000001378 -0.000000287 -0.000000080 8 1 0.000000130 -0.000000830 0.000001457 ------------------------------------------------------------------- Cartesian Forces: Max 0.002887815 RMS 0.001372538 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002581101 RMS 0.000759663 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 290 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.27D-06 DEPred=-3.28D-06 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 2.33D-02 DXNew= 5.0454D-01 6.9777D-02 Trust test= 9.98D-01 RLast= 2.33D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01196 0.05212 0.05323 0.05424 0.15945 Eigenvalues --- 0.16000 0.16000 0.16000 0.16065 0.16544 Eigenvalues --- 0.28254 0.34627 0.34636 0.34636 0.34636 Eigenvalues --- 0.34638 0.354991000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.19569488D-02 Quartic linear search produced a step of 0.00009. Iteration 1 RMS(Cart)= 0.00001286 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06341 0.00000 0.00000 0.00000 0.00000 2.06341 R2 2.90451 -0.00000 -0.00000 -0.00000 -0.00000 2.90451 R3 2.06238 0.00000 0.00000 0.00000 0.00000 2.06238 R4 2.06493 -0.00000 0.00000 -0.00000 -0.00000 2.06493 R5 2.06341 0.00000 0.00000 0.00000 0.00000 2.06341 R6 2.06238 0.00000 0.00000 0.00000 0.00000 2.06238 R7 2.06493 -0.00000 0.00000 0.00000 0.00000 2.06493 A1 1.94843 -0.00001 -0.00000 0.00003 0.00003 1.94846 A2 1.89092 -0.00084 0.00000 -0.00001 -0.00001 1.89091 A3 1.85300 0.00088 -0.00000 -0.00000 -0.00000 1.85300 A4 1.95743 -0.00046 0.00000 0.00000 0.00000 1.95743 A5 1.93797 0.00046 -0.00000 -0.00000 -0.00000 1.93796 A6 1.87127 0.00000 0.00000 -0.00002 -0.00002 1.87125 A7 1.94843 -0.00001 -0.00000 0.00003 0.00003 1.94846 A8 1.95743 -0.00046 0.00000 0.00000 0.00000 1.95744 A9 1.93797 0.00046 -0.00000 -0.00000 -0.00000 1.93797 A10 1.89092 -0.00084 0.00000 -0.00001 -0.00001 1.89091 A11 1.85300 0.00088 -0.00000 -0.00000 -0.00000 1.85300 A12 1.87127 0.00000 0.00000 -0.00002 -0.00002 1.87125 D1 2.52200 0.00258 0.00000 0.00000 0.00000 2.52200 D2 -1.63531 0.00116 0.00000 0.00002 0.00002 -1.63530 D3 0.45789 0.00117 0.00000 -0.00001 -0.00001 0.45788 D4 -1.63531 0.00116 0.00000 0.00002 0.00002 -1.63529 D5 0.49057 -0.00026 0.00000 0.00003 0.00003 0.49060 D6 2.58377 -0.00025 0.00000 0.00000 0.00000 2.58377 D7 0.45789 0.00117 0.00000 -0.00001 -0.00001 0.45788 D8 2.58377 -0.00025 0.00000 0.00000 0.00000 2.58377 D9 -1.60621 -0.00023 0.00000 -0.00003 -0.00002 -1.60624 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000037 0.001800 YES RMS Displacement 0.000013 0.001200 YES Predicted change in Energy=-7.674363D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0919 -DE/DX = 0.0 ! ! R2 R(2,3) 1.537 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0914 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0927 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0919 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0914 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0927 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.6369 -DE/DX = 0.0 ! ! A2 A(1,2,5) 108.3416 -DE/DX = -0.0008 ! ! A3 A(1,2,6) 106.1691 -DE/DX = 0.0009 ! ! A4 A(3,2,5) 112.1526 -DE/DX = -0.0005 ! ! A5 A(3,2,6) 111.0374 -DE/DX = 0.0005 ! ! A6 A(5,2,6) 107.2158 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.6367 -DE/DX = 0.0 ! ! A8 A(2,3,7) 112.1527 -DE/DX = -0.0005 ! ! A9 A(2,3,8) 111.0375 -DE/DX = 0.0005 ! ! A10 A(4,3,7) 108.3415 -DE/DX = -0.0008 ! ! A11 A(4,3,8) 106.1692 -DE/DX = 0.0009 ! ! A12 A(7,3,8) 107.2157 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 144.4998 -DE/DX = 0.0026 ! ! D2 D(1,2,3,7) -93.6965 -DE/DX = 0.0012 ! ! D3 D(1,2,3,8) 26.2353 -DE/DX = 0.0012 ! ! D4 D(5,2,3,4) -93.6963 -DE/DX = 0.0012 ! ! D5 D(5,2,3,7) 28.1073 -DE/DX = -0.0003 ! ! D6 D(5,2,3,8) 148.0391 -DE/DX = -0.0002 ! ! D7 D(6,2,3,4) 26.2354 -DE/DX = 0.0012 ! ! D8 D(6,2,3,7) 148.0391 -DE/DX = -0.0002 ! ! D9 D(6,2,3,8) -92.0291 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00084359 RMS(Int)= 0.00126471 Iteration 2 RMS(Cart)= 0.00000108 RMS(Int)= 0.00126471 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126471 Iteration 1 RMS(Cart)= 0.00049574 RMS(Int)= 0.00074311 Iteration 2 RMS(Cart)= 0.00029138 RMS(Int)= 0.00082826 Iteration 3 RMS(Cart)= 0.00017126 RMS(Int)= 0.00094314 Iteration 4 RMS(Cart)= 0.00010065 RMS(Int)= 0.00102579 Iteration 5 RMS(Cart)= 0.00005916 RMS(Int)= 0.00107832 Iteration 6 RMS(Cart)= 0.00003477 RMS(Int)= 0.00111035 Iteration 7 RMS(Cart)= 0.00002043 RMS(Int)= 0.00112954 Iteration 8 RMS(Cart)= 0.00001201 RMS(Int)= 0.00114094 Iteration 9 RMS(Cart)= 0.00000706 RMS(Int)= 0.00114767 Iteration 10 RMS(Cart)= 0.00000415 RMS(Int)= 0.00115165 Iteration 11 RMS(Cart)= 0.00000244 RMS(Int)= 0.00115399 Iteration 12 RMS(Cart)= 0.00000143 RMS(Int)= 0.00115536 Iteration 13 RMS(Cart)= 0.00000084 RMS(Int)= 0.00115617 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.258736 -0.970765 0.667897 2 6 0 -0.000302 -0.001819 1.099894 3 6 0 1.426896 0.001818 1.670394 4 1 0 1.911901 0.970766 1.535575 5 1 0 -0.745733 0.242402 1.858683 6 1 0 -0.105001 0.730914 0.296047 7 1 0 1.443877 -0.242400 2.733946 8 1 0 2.056858 -0.730914 1.160217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091910 0.000000 3 C 2.189126 1.537003 0.000000 4 H 3.038761 2.189123 1.091910 0.000000 5 H 1.768308 1.091363 2.194004 2.774515 0.000000 6 H 1.748604 1.092716 2.183373 2.379465 1.758128 7 H 2.774521 2.194005 1.091364 1.768308 2.407387 8 H 2.379471 2.183375 1.092716 1.748606 3.047904 6 7 8 6 H 0.000000 7 H 3.047904 0.000000 8 H 2.749066 1.758128 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.0887090 19.7752742 19.7422272 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1091158886 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.72D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000552 0.000326 -0.001381 Rot= 1.000000 -0.000027 0.000000 0.000068 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8557912732 A.U. after 6 cycles NFock= 6 Conv=0.30D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.001028347 -0.000887547 0.002593666 2 6 0.001024549 0.001329529 -0.002521217 3 6 0.000995706 -0.001329534 -0.002532858 4 1 -0.001042757 0.000887459 0.002587439 5 1 -0.000028412 0.000168217 0.000009228 6 1 0.000063807 -0.000167239 -0.000068727 7 1 0.000014413 -0.000167927 0.000026245 8 1 0.000001041 0.000167043 -0.000093776 ------------------------------------------------------------------- Cartesian Forces: Max 0.002593666 RMS 0.001218301 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002286985 RMS 0.000675702 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 291 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01196 0.05229 0.05323 0.05408 0.15949 Eigenvalues --- 0.16000 0.16000 0.16000 0.16065 0.16544 Eigenvalues --- 0.28254 0.34627 0.34636 0.34636 0.34636 Eigenvalues --- 0.34638 0.354991000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.48637964D-06 EMin= 1.19591391D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00345472 RMS(Int)= 0.00000956 Iteration 2 RMS(Cart)= 0.00000875 RMS(Int)= 0.00000189 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000189 Iteration 1 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06341 0.00000 0.00000 0.00003 0.00003 2.06344 R2 2.90451 -0.00004 0.00000 -0.00035 -0.00035 2.90416 R3 2.06238 0.00006 0.00000 0.00002 0.00002 2.06240 R4 2.06493 -0.00007 0.00000 0.00004 0.00004 2.06497 R5 2.06341 0.00000 0.00000 0.00003 0.00003 2.06344 R6 2.06238 0.00006 0.00000 0.00002 0.00002 2.06240 R7 2.06493 -0.00007 0.00000 0.00004 0.00004 2.06497 A1 1.94843 -0.00002 0.00000 -0.00009 -0.00009 1.94834 A2 1.88808 -0.00071 0.00000 0.00303 0.00303 1.89111 A3 1.85597 0.00075 0.00000 -0.00296 -0.00297 1.85300 A4 1.95588 -0.00038 0.00000 0.00153 0.00153 1.95741 A5 1.93953 0.00038 0.00000 -0.00173 -0.00173 1.93780 A6 1.87126 0.00002 0.00000 0.00011 0.00011 1.87137 A7 1.94843 -0.00002 0.00000 -0.00009 -0.00009 1.94834 A8 1.95588 -0.00038 0.00000 0.00153 0.00153 1.95741 A9 1.93953 0.00038 0.00000 -0.00173 -0.00173 1.93780 A10 1.88808 -0.00071 0.00000 0.00303 0.00303 1.89111 A11 1.85597 0.00075 0.00000 -0.00296 -0.00297 1.85301 A12 1.87126 0.00002 0.00000 0.00011 0.00011 1.87137 D1 2.53072 0.00229 0.00000 0.00000 0.00000 2.53072 D2 -1.63138 0.00108 0.00000 0.00496 0.00496 -1.62642 D3 0.46185 0.00110 0.00000 0.00494 0.00494 0.46679 D4 -1.63137 0.00108 0.00000 0.00496 0.00496 -1.62642 D5 0.48971 -0.00012 0.00000 0.00991 0.00991 0.49963 D6 2.58294 -0.00010 0.00000 0.00989 0.00989 2.59283 D7 0.46185 0.00110 0.00000 0.00494 0.00494 0.46679 D8 2.58294 -0.00010 0.00000 0.00989 0.00989 2.59283 D9 -1.60702 -0.00008 0.00000 0.00987 0.00987 -1.59715 Item Value Threshold Converged? Maximum Force 0.000129 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.007876 0.001800 NO RMS Displacement 0.003455 0.001200 NO Predicted change in Energy=-3.255911D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.258707 -0.971344 0.669492 2 6 0 -0.000766 -0.002168 1.101307 3 6 0 1.426258 0.002167 1.671738 4 1 0 1.910780 0.971345 1.536711 5 1 0 -0.747075 0.246570 1.857780 6 1 0 -0.102609 0.727389 0.294186 7 1 0 1.445472 -0.246568 2.734217 8 1 0 2.056407 -0.727390 1.157220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091924 0.000000 3 C 2.188910 1.536818 0.000000 4 H 3.038549 2.188907 1.091924 0.000000 5 H 1.770267 1.091375 2.194931 2.773550 0.000000 6 H 1.746687 1.092735 2.181978 2.378469 1.758224 7 H 2.773556 2.194933 1.091376 1.770267 2.412176 8 H 2.378475 2.181980 1.092735 1.746688 3.049410 6 7 8 6 H 0.000000 7 H 3.049410 0.000000 8 H 2.742728 1.758224 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.0821565 19.7829927 19.7433978 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1114230282 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.72D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000579 -0.000325 0.001447 Rot= 1.000000 0.000027 0.000000 -0.000068 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8557945212 A.U. after 6 cycles NFock= 6 Conv=0.46D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.001161233 -0.000985583 0.002905247 2 6 0.001162020 0.001497091 -0.002905447 3 6 0.001160994 -0.001497078 -0.002905951 4 1 -0.001161275 0.000985498 0.002904763 5 1 -0.000000843 0.000000551 -0.000000869 6 1 -0.000001190 0.000000637 0.000000900 7 1 0.000001388 -0.000000290 -0.000000096 8 1 0.000000139 -0.000000827 0.000001453 ------------------------------------------------------------------- Cartesian Forces: Max 0.002905951 RMS 0.001378172 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002593689 RMS 0.000763393 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 291 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.25D-06 DEPred=-3.26D-06 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 2.32D-02 DXNew= 5.0454D-01 6.9462D-02 Trust test= 9.98D-01 RLast= 2.32D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01199 0.05212 0.05324 0.05426 0.15945 Eigenvalues --- 0.16000 0.16000 0.16000 0.16065 0.16544 Eigenvalues --- 0.28254 0.34627 0.34636 0.34636 0.34636 Eigenvalues --- 0.34638 0.354981000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.19904206D-02 Quartic linear search produced a step of 0.00008. Iteration 1 RMS(Cart)= 0.00001288 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06344 0.00000 0.00000 0.00000 0.00000 2.06344 R2 2.90416 -0.00000 -0.00000 -0.00000 -0.00000 2.90416 R3 2.06240 0.00000 0.00000 0.00000 0.00000 2.06240 R4 2.06497 -0.00000 0.00000 -0.00000 -0.00000 2.06497 R5 2.06344 0.00000 0.00000 0.00000 0.00000 2.06344 R6 2.06240 0.00000 0.00000 0.00000 0.00000 2.06240 R7 2.06497 -0.00000 0.00000 -0.00000 -0.00000 2.06497 A1 1.94834 -0.00001 -0.00000 0.00003 0.00003 1.94837 A2 1.89111 -0.00084 0.00000 -0.00001 -0.00001 1.89110 A3 1.85300 0.00088 -0.00000 -0.00000 -0.00000 1.85300 A4 1.95741 -0.00046 0.00000 0.00000 0.00000 1.95741 A5 1.93780 0.00047 -0.00000 -0.00000 -0.00000 1.93779 A6 1.87137 0.00000 0.00000 -0.00002 -0.00002 1.87135 A7 1.94834 -0.00001 -0.00000 0.00003 0.00003 1.94837 A8 1.95741 -0.00046 0.00000 0.00000 0.00000 1.95741 A9 1.93780 0.00047 -0.00000 -0.00000 -0.00000 1.93780 A10 1.89111 -0.00084 0.00000 -0.00001 -0.00001 1.89110 A11 1.85301 0.00088 -0.00000 -0.00000 -0.00000 1.85300 A12 1.87137 0.00000 0.00000 -0.00002 -0.00002 1.87135 D1 2.53072 0.00259 0.00000 0.00000 0.00000 2.53073 D2 -1.62642 0.00117 0.00000 0.00002 0.00002 -1.62640 D3 0.46679 0.00118 0.00000 -0.00001 -0.00001 0.46677 D4 -1.62642 0.00117 0.00000 0.00002 0.00002 -1.62640 D5 0.49963 -0.00026 0.00000 0.00003 0.00003 0.49966 D6 2.59283 -0.00025 0.00000 0.00000 0.00000 2.59284 D7 0.46679 0.00118 0.00000 -0.00001 -0.00001 0.46678 D8 2.59283 -0.00025 0.00000 0.00000 0.00000 2.59283 D9 -1.59715 -0.00023 0.00000 -0.00003 -0.00002 -1.59717 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000037 0.001800 YES RMS Displacement 0.000013 0.001200 YES Predicted change in Energy=-7.713909D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0919 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5368 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0914 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0927 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0919 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0914 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0927 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.6317 -DE/DX = 0.0 ! ! A2 A(1,2,5) 108.3526 -DE/DX = -0.0008 ! ! A3 A(1,2,6) 106.1692 -DE/DX = 0.0009 ! ! A4 A(3,2,5) 112.1512 -DE/DX = -0.0005 ! ! A5 A(3,2,6) 111.0276 -DE/DX = 0.0005 ! ! A6 A(5,2,6) 107.2218 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.6315 -DE/DX = 0.0 ! ! A8 A(2,3,7) 112.1513 -DE/DX = -0.0005 ! ! A9 A(2,3,8) 111.0278 -DE/DX = 0.0005 ! ! A10 A(4,3,7) 108.3525 -DE/DX = -0.0008 ! ! A11 A(4,3,8) 106.1694 -DE/DX = 0.0009 ! ! A12 A(7,3,8) 107.2218 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 144.9998 -DE/DX = 0.0026 ! ! D2 D(1,2,3,7) -93.187 -DE/DX = 0.0012 ! ! D3 D(1,2,3,8) 26.7449 -DE/DX = 0.0012 ! ! D4 D(5,2,3,4) -93.1867 -DE/DX = 0.0012 ! ! D5 D(5,2,3,7) 28.6264 -DE/DX = -0.0003 ! ! D6 D(5,2,3,8) 148.5583 -DE/DX = -0.0002 ! ! D7 D(6,2,3,4) 26.745 -DE/DX = 0.0012 ! ! D8 D(6,2,3,7) 148.5582 -DE/DX = -0.0002 ! ! D9 D(6,2,3,8) -91.51 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00084400 RMS(Int)= 0.00126474 Iteration 2 RMS(Cart)= 0.00000107 RMS(Int)= 0.00126474 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126474 Iteration 1 RMS(Cart)= 0.00049601 RMS(Int)= 0.00074316 Iteration 2 RMS(Cart)= 0.00029155 RMS(Int)= 0.00082832 Iteration 3 RMS(Cart)= 0.00017136 RMS(Int)= 0.00094321 Iteration 4 RMS(Cart)= 0.00010072 RMS(Int)= 0.00102587 Iteration 5 RMS(Cart)= 0.00005920 RMS(Int)= 0.00107841 Iteration 6 RMS(Cart)= 0.00003480 RMS(Int)= 0.00111045 Iteration 7 RMS(Cart)= 0.00002045 RMS(Int)= 0.00112965 Iteration 8 RMS(Cart)= 0.00001202 RMS(Int)= 0.00114105 Iteration 9 RMS(Cart)= 0.00000706 RMS(Int)= 0.00114779 Iteration 10 RMS(Cart)= 0.00000415 RMS(Int)= 0.00115176 Iteration 11 RMS(Cart)= 0.00000244 RMS(Int)= 0.00115410 Iteration 12 RMS(Cart)= 0.00000143 RMS(Int)= 0.00115548 Iteration 13 RMS(Cart)= 0.00000084 RMS(Int)= 0.00115629 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.260150 -0.972141 0.671938 2 6 0 -0.000240 -0.001822 1.099990 3 6 0 1.426785 0.001821 1.670421 4 1 0 1.910140 0.972142 1.539477 5 1 0 -0.745255 0.246845 1.857761 6 1 0 -0.103527 0.727756 0.293071 7 1 0 1.444167 -0.246843 2.732948 8 1 0 2.057841 -0.727757 1.157045 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091925 0.000000 3 C 2.188909 1.536817 0.000000 4 H 3.040234 2.188906 1.091925 0.000000 5 H 1.768455 1.091375 2.193831 2.771008 0.000000 6 H 1.748634 1.092735 2.183101 2.380779 1.758222 7 H 2.771014 2.193833 1.091376 1.768454 2.408994 8 H 2.380785 2.183103 1.092735 1.748636 3.049295 6 7 8 6 H 0.000000 7 H 3.049295 0.000000 8 H 2.745266 1.758222 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.0803266 19.7795545 19.7467489 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1112598312 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.72D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000553 0.000322 -0.001383 Rot= 1.000000 -0.000027 0.000000 0.000067 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8558462987 A.U. after 6 cycles NFock= 6 Conv=0.30D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.001035257 -0.000880035 0.002611270 2 6 0.001031800 0.001319060 -0.002539092 3 6 0.001002775 -0.001319063 -0.002550814 4 1 -0.001049888 0.000879952 0.002604956 5 1 -0.000027969 0.000168178 0.000008729 6 1 0.000063169 -0.000167466 -0.000067876 7 1 0.000014450 -0.000167902 0.000025568 8 1 0.000000918 0.000167277 -0.000092742 ------------------------------------------------------------------- Cartesian Forces: Max 0.002611270 RMS 0.001224105 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002299621 RMS 0.000679421 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 292 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01199 0.05229 0.05324 0.05409 0.15949 Eigenvalues --- 0.16000 0.16000 0.16000 0.16065 0.16543 Eigenvalues --- 0.28254 0.34627 0.34636 0.34636 0.34636 Eigenvalues --- 0.34638 0.354981000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.44583762D-06 EMin= 1.19926151D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00344010 RMS(Int)= 0.00000948 Iteration 2 RMS(Cart)= 0.00000867 RMS(Int)= 0.00000188 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000188 Iteration 1 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06344 0.00000 0.00000 0.00003 0.00003 2.06347 R2 2.90416 -0.00004 0.00000 -0.00035 -0.00035 2.90381 R3 2.06240 0.00006 0.00000 0.00002 0.00002 2.06242 R4 2.06497 -0.00007 0.00000 0.00003 0.00003 2.06501 R5 2.06344 0.00000 0.00000 0.00003 0.00003 2.06347 R6 2.06240 0.00006 0.00000 0.00002 0.00002 2.06243 R7 2.06497 -0.00007 0.00000 0.00003 0.00003 2.06500 A1 1.94834 -0.00002 0.00000 -0.00009 -0.00009 1.94825 A2 1.88827 -0.00071 0.00000 0.00302 0.00302 1.89129 A3 1.85597 0.00075 0.00000 -0.00295 -0.00295 1.85302 A4 1.95585 -0.00039 0.00000 0.00152 0.00152 1.95738 A5 1.93936 0.00038 0.00000 -0.00173 -0.00173 1.93763 A6 1.87137 0.00002 0.00000 0.00011 0.00011 1.87148 A7 1.94833 -0.00002 0.00000 -0.00009 -0.00009 1.94825 A8 1.95586 -0.00039 0.00000 0.00152 0.00152 1.95738 A9 1.93936 0.00038 0.00000 -0.00173 -0.00173 1.93764 A10 1.88827 -0.00071 0.00000 0.00302 0.00302 1.89129 A11 1.85598 0.00075 0.00000 -0.00295 -0.00295 1.85302 A12 1.87137 0.00002 0.00000 0.00011 0.00011 1.87148 D1 2.53945 0.00230 0.00000 0.00000 0.00000 2.53945 D2 -1.62248 0.00109 0.00000 0.00493 0.00493 -1.61755 D3 0.47074 0.00111 0.00000 0.00491 0.00491 0.47566 D4 -1.62248 0.00109 0.00000 0.00493 0.00493 -1.61754 D5 0.49877 -0.00012 0.00000 0.00987 0.00987 0.50864 D6 2.59200 -0.00010 0.00000 0.00985 0.00985 2.60185 D7 0.47075 0.00111 0.00000 0.00491 0.00491 0.47566 D8 2.59200 -0.00010 0.00000 0.00985 0.00985 2.60185 D9 -1.59796 -0.00008 0.00000 0.00983 0.00983 -1.58813 Item Value Threshold Converged? Maximum Force 0.000129 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.007840 0.001800 NO RMS Displacement 0.003441 0.001200 NO Predicted change in Energy=-3.235699D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.260126 -0.972709 0.673526 2 6 0 -0.000703 -0.002164 1.101399 3 6 0 1.426149 0.002163 1.671760 4 1 0 1.909028 0.972710 1.540612 5 1 0 -0.746584 0.250994 1.856845 6 1 0 -0.101144 0.724237 0.291236 7 1 0 1.445761 -0.250992 2.733201 8 1 0 2.057379 -0.724238 1.154073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091940 0.000000 3 C 2.188692 1.536632 0.000000 4 H 3.040021 2.188689 1.091940 0.000000 5 H 1.770405 1.091388 2.194754 2.770046 0.000000 6 H 1.746725 1.092754 2.181711 2.379804 1.758318 7 H 2.770052 2.194756 1.091389 1.770405 2.413787 8 H 2.379810 2.181712 1.092754 1.746727 3.050767 6 7 8 6 H 0.000000 7 H 3.050767 0.000000 8 H 2.738939 1.758319 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.0737621 19.7872237 19.7479867 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1135716317 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.72D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000577 -0.000318 0.001443 Rot= 1.000000 0.000027 0.000000 -0.000066 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8558495265 A.U. after 6 cycles NFock= 6 Conv=0.46D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.001167663 -0.000975941 0.002921249 2 6 0.001168424 0.001482388 -0.002921450 3 6 0.001167390 -0.001482375 -0.002921965 4 1 -0.001167651 0.000975862 0.002920788 5 1 -0.000000836 0.000000540 -0.000000869 6 1 -0.000001208 0.000000642 0.000000910 7 1 0.000001396 -0.000000293 -0.000000111 8 1 0.000000147 -0.000000822 0.000001448 ------------------------------------------------------------------- Cartesian Forces: Max 0.002921965 RMS 0.001382811 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002604396 RMS 0.000766570 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 292 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.23D-06 DEPred=-3.24D-06 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 2.30D-02 DXNew= 5.0454D-01 6.9147D-02 Trust test= 9.98D-01 RLast= 2.30D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01202 0.05212 0.05325 0.05427 0.15945 Eigenvalues --- 0.16000 0.16000 0.16000 0.16065 0.16543 Eigenvalues --- 0.28254 0.34627 0.34636 0.34636 0.34636 Eigenvalues --- 0.34638 0.354971000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.20241900D-02 Quartic linear search produced a step of 0.00008. Iteration 1 RMS(Cart)= 0.00001289 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06347 0.00000 0.00000 0.00000 0.00000 2.06347 R2 2.90381 -0.00000 -0.00000 -0.00000 -0.00000 2.90381 R3 2.06242 0.00000 0.00000 0.00000 0.00000 2.06242 R4 2.06501 -0.00000 0.00000 -0.00000 -0.00000 2.06501 R5 2.06347 0.00000 0.00000 0.00000 0.00000 2.06347 R6 2.06243 0.00000 0.00000 0.00000 0.00000 2.06243 R7 2.06500 -0.00000 0.00000 -0.00000 -0.00000 2.06500 A1 1.94825 -0.00001 -0.00000 0.00003 0.00003 1.94828 A2 1.89129 -0.00084 0.00000 -0.00001 -0.00001 1.89128 A3 1.85302 0.00089 -0.00000 -0.00000 -0.00000 1.85302 A4 1.95738 -0.00046 0.00000 0.00000 0.00000 1.95738 A5 1.93763 0.00047 -0.00000 -0.00000 -0.00000 1.93763 A6 1.87148 0.00000 0.00000 -0.00002 -0.00002 1.87146 A7 1.94825 -0.00001 -0.00000 0.00003 0.00003 1.94828 A8 1.95738 -0.00046 0.00000 0.00000 0.00000 1.95738 A9 1.93764 0.00047 -0.00000 -0.00000 -0.00000 1.93763 A10 1.89129 -0.00084 0.00000 -0.00001 -0.00001 1.89128 A11 1.85302 0.00089 -0.00000 -0.00000 -0.00000 1.85302 A12 1.87148 0.00000 0.00000 -0.00002 -0.00002 1.87146 D1 2.53945 0.00260 0.00000 0.00000 0.00000 2.53945 D2 -1.61755 0.00117 0.00000 0.00002 0.00002 -1.61753 D3 0.47566 0.00118 0.00000 -0.00001 -0.00001 0.47565 D4 -1.61754 0.00117 0.00000 0.00002 0.00002 -1.61753 D5 0.50864 -0.00026 0.00000 0.00003 0.00003 0.50867 D6 2.60185 -0.00025 0.00000 0.00000 0.00000 2.60185 D7 0.47566 0.00118 0.00000 -0.00001 -0.00001 0.47565 D8 2.60185 -0.00025 0.00000 0.00000 0.00000 2.60185 D9 -1.58813 -0.00023 0.00000 -0.00003 -0.00002 -1.58816 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000037 0.001800 YES RMS Displacement 0.000013 0.001200 YES Predicted change in Energy=-7.748090D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0919 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5366 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0914 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0928 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0919 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0914 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0928 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.6265 -DE/DX = 0.0 ! ! A2 A(1,2,5) 108.3629 -DE/DX = -0.0008 ! ! A3 A(1,2,6) 106.1702 -DE/DX = 0.0009 ! ! A4 A(3,2,5) 112.1494 -DE/DX = -0.0005 ! ! A5 A(3,2,6) 111.0182 -DE/DX = 0.0005 ! ! A6 A(5,2,6) 107.228 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.6262 -DE/DX = 0.0 ! ! A8 A(2,3,7) 112.1495 -DE/DX = -0.0005 ! ! A9 A(2,3,8) 111.0184 -DE/DX = 0.0005 ! ! A10 A(4,3,7) 108.3628 -DE/DX = -0.0008 ! ! A11 A(4,3,8) 106.1704 -DE/DX = 0.0009 ! ! A12 A(7,3,8) 107.2279 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 145.4998 -DE/DX = 0.0026 ! ! D2 D(1,2,3,7) -92.6788 -DE/DX = 0.0012 ! ! D3 D(1,2,3,8) 27.2532 -DE/DX = 0.0012 ! ! D4 D(5,2,3,4) -92.6785 -DE/DX = 0.0012 ! ! D5 D(5,2,3,7) 29.1429 -DE/DX = -0.0003 ! ! D6 D(5,2,3,8) 149.0749 -DE/DX = -0.0002 ! ! D7 D(6,2,3,4) 27.2534 -DE/DX = 0.0012 ! ! D8 D(6,2,3,7) 149.0748 -DE/DX = -0.0002 ! ! D9 D(6,2,3,8) -90.9933 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00084441 RMS(Int)= 0.00126477 Iteration 2 RMS(Cart)= 0.00000107 RMS(Int)= 0.00126477 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126477 Iteration 1 RMS(Cart)= 0.00049626 RMS(Int)= 0.00074321 Iteration 2 RMS(Cart)= 0.00029171 RMS(Int)= 0.00082837 Iteration 3 RMS(Cart)= 0.00017147 RMS(Int)= 0.00094328 Iteration 4 RMS(Cart)= 0.00010079 RMS(Int)= 0.00102595 Iteration 5 RMS(Cart)= 0.00005924 RMS(Int)= 0.00107850 Iteration 6 RMS(Cart)= 0.00003482 RMS(Int)= 0.00111055 Iteration 7 RMS(Cart)= 0.00002047 RMS(Int)= 0.00112975 Iteration 8 RMS(Cart)= 0.00001203 RMS(Int)= 0.00114116 Iteration 9 RMS(Cart)= 0.00000707 RMS(Int)= 0.00114790 Iteration 10 RMS(Cart)= 0.00000416 RMS(Int)= 0.00115188 Iteration 11 RMS(Cart)= 0.00000244 RMS(Int)= 0.00115422 Iteration 12 RMS(Cart)= 0.00000144 RMS(Int)= 0.00115560 Iteration 13 RMS(Cart)= 0.00000084 RMS(Int)= 0.00115641 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.261566 -0.973496 0.675978 2 6 0 -0.000176 -0.001823 1.100079 3 6 0 1.426677 0.001822 1.670441 4 1 0 1.908381 0.973497 1.543380 5 1 0 -0.744763 0.251265 1.856825 6 1 0 -0.102067 0.724600 0.290117 7 1 0 1.444456 -0.251263 2.731931 8 1 0 2.058820 -0.724601 1.153899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091941 0.000000 3 C 2.188691 1.536632 0.000000 4 H 3.041684 2.188688 1.091941 0.000000 5 H 1.768593 1.091388 2.193653 2.767497 0.000000 6 H 1.748673 1.092754 2.182834 2.382125 1.758317 7 H 2.767504 2.193655 1.091389 1.768592 2.410607 8 H 2.382131 2.182835 1.092754 1.748675 3.050655 6 7 8 6 H 0.000000 7 H 3.050656 0.000000 8 H 2.741484 1.758317 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.0719188 19.7838249 19.7512955 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1134066705 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.72D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000554 0.000317 -0.001385 Rot= 1.000000 -0.000026 0.000000 0.000066 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8559015346 A.U. after 6 cycles NFock= 6 Conv=0.30D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.001041330 -0.000871677 0.002626748 2 6 0.001038199 0.001307273 -0.002554851 3 6 0.001009005 -0.001307276 -0.002566649 4 1 -0.001056160 0.000871599 0.002620359 5 1 -0.000027529 0.000168139 0.000008232 6 1 0.000062531 -0.000167683 -0.000067025 7 1 0.000014489 -0.000167880 0.000024896 8 1 0.000000796 0.000167503 -0.000091709 ------------------------------------------------------------------- Cartesian Forces: Max 0.002626748 RMS 0.001228912 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002310376 RMS 0.000682590 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 293 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01203 0.05230 0.05325 0.05411 0.15949 Eigenvalues --- 0.16000 0.16000 0.16000 0.16065 0.16543 Eigenvalues --- 0.28254 0.34627 0.34636 0.34636 0.34636 Eigenvalues --- 0.34638 0.354971000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.40544536D-06 EMin= 1.20263876D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00342547 RMS(Int)= 0.00000940 Iteration 2 RMS(Cart)= 0.00000859 RMS(Int)= 0.00000186 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000186 Iteration 1 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06347 0.00000 0.00000 0.00003 0.00003 2.06350 R2 2.90381 -0.00004 0.00000 -0.00035 -0.00035 2.90346 R3 2.06242 0.00006 0.00000 0.00002 0.00002 2.06245 R4 2.06501 -0.00007 0.00000 0.00003 0.00003 2.06504 R5 2.06347 0.00000 0.00000 0.00003 0.00003 2.06350 R6 2.06243 0.00006 0.00000 0.00002 0.00002 2.06245 R7 2.06501 -0.00007 0.00000 0.00003 0.00003 2.06504 A1 1.94825 -0.00002 0.00000 -0.00009 -0.00009 1.94816 A2 1.88845 -0.00071 0.00000 0.00301 0.00300 1.89146 A3 1.85599 0.00076 0.00000 -0.00294 -0.00294 1.85305 A4 1.95582 -0.00039 0.00000 0.00152 0.00152 1.95734 A5 1.93920 0.00039 0.00000 -0.00172 -0.00172 1.93748 A6 1.87148 0.00002 0.00000 0.00011 0.00011 1.87159 A7 1.94824 -0.00002 0.00000 -0.00009 -0.00009 1.94815 A8 1.95582 -0.00039 0.00000 0.00152 0.00152 1.95734 A9 1.93920 0.00039 0.00000 -0.00172 -0.00172 1.93748 A10 1.88845 -0.00071 0.00000 0.00301 0.00300 1.89145 A11 1.85599 0.00076 0.00000 -0.00294 -0.00294 1.85305 A12 1.87148 0.00002 0.00000 0.00011 0.00011 1.87159 D1 2.54818 0.00231 0.00000 0.00000 0.00000 2.54818 D2 -1.61361 0.00109 0.00000 0.00491 0.00491 -1.60870 D3 0.47962 0.00112 0.00000 0.00489 0.00489 0.48451 D4 -1.61361 0.00109 0.00000 0.00491 0.00491 -1.60870 D5 0.50779 -0.00012 0.00000 0.00982 0.00982 0.51761 D6 2.60102 -0.00010 0.00000 0.00980 0.00980 2.61082 D7 0.47962 0.00112 0.00000 0.00489 0.00489 0.48451 D8 2.60101 -0.00010 0.00000 0.00980 0.00980 2.61082 D9 -1.58894 -0.00008 0.00000 0.00979 0.00978 -1.57916 Item Value Threshold Converged? Maximum Force 0.000128 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.007804 0.001800 NO RMS Displacement 0.003426 0.001200 NO Predicted change in Energy=-3.215553D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.261547 -0.974054 0.677559 2 6 0 -0.000637 -0.002158 1.101484 3 6 0 1.426043 0.002157 1.671776 4 1 0 1.907277 0.974055 1.544513 5 1 0 -0.746079 0.255395 1.855896 6 1 0 -0.099693 0.721086 0.288307 7 1 0 1.446050 -0.255393 2.732166 8 1 0 2.058347 -0.721087 1.150951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091956 0.000000 3 C 2.188474 1.536446 0.000000 4 H 3.041470 2.188471 1.091956 0.000000 5 H 1.770535 1.091401 2.194571 2.766538 0.000000 6 H 1.746773 1.092772 2.181448 2.381171 1.758413 7 H 2.766545 2.194574 1.091402 1.770534 2.415405 8 H 2.381177 2.181449 1.092772 1.746774 3.052093 6 7 8 6 H 0.000000 7 H 3.052093 0.000000 8 H 2.735170 1.758414 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.0653469 19.7914419 19.7525969 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1157213978 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.72D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000575 -0.000312 0.001438 Rot= 1.000000 0.000026 0.000000 -0.000065 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8559047422 A.U. after 6 cycles NFock= 6 Conv=0.46D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.001173244 -0.000965476 0.002935123 2 6 0.001173981 0.001466433 -0.002935325 3 6 0.001172930 -0.001466419 -0.002935854 4 1 -0.001173174 0.000965402 0.002934690 5 1 -0.000000828 0.000000527 -0.000000869 6 1 -0.000001224 0.000000646 0.000000919 7 1 0.000001404 -0.000000296 -0.000000126 8 1 0.000000155 -0.000000816 0.000001442 ------------------------------------------------------------------- Cartesian Forces: Max 0.002935854 RMS 0.001386460 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002613230 RMS 0.000769196 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 293 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.21D-06 DEPred=-3.22D-06 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 2.29D-02 DXNew= 5.0454D-01 6.8832D-02 Trust test= 9.98D-01 RLast= 2.29D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01206 0.05213 0.05326 0.05429 0.15945 Eigenvalues --- 0.16000 0.16000 0.16000 0.16065 0.16543 Eigenvalues --- 0.28253 0.34627 0.34636 0.34636 0.34636 Eigenvalues --- 0.34638 0.354961000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.20582329D-02 Quartic linear search produced a step of 0.00008. Iteration 1 RMS(Cart)= 0.00001290 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06350 0.00000 0.00000 0.00000 0.00000 2.06350 R2 2.90346 -0.00000 -0.00000 -0.00000 -0.00000 2.90346 R3 2.06245 0.00000 0.00000 -0.00000 -0.00000 2.06245 R4 2.06504 -0.00000 0.00000 -0.00000 -0.00000 2.06504 R5 2.06350 0.00000 0.00000 0.00000 0.00000 2.06350 R6 2.06245 0.00000 0.00000 -0.00000 -0.00000 2.06245 R7 2.06504 -0.00000 0.00000 -0.00000 -0.00000 2.06504 A1 1.94816 -0.00001 -0.00000 0.00003 0.00003 1.94819 A2 1.89146 -0.00085 0.00000 -0.00001 -0.00001 1.89145 A3 1.85305 0.00089 -0.00000 -0.00000 -0.00000 1.85305 A4 1.95734 -0.00047 0.00000 0.00000 0.00000 1.95734 A5 1.93748 0.00047 -0.00000 -0.00000 -0.00000 1.93747 A6 1.87159 0.00000 0.00000 -0.00002 -0.00002 1.87157 A7 1.94815 -0.00001 -0.00000 0.00003 0.00003 1.94818 A8 1.95734 -0.00047 0.00000 0.00000 0.00000 1.95734 A9 1.93748 0.00047 -0.00000 -0.00000 -0.00000 1.93748 A10 1.89145 -0.00085 0.00000 -0.00001 -0.00001 1.89145 A11 1.85305 0.00089 -0.00000 -0.00000 -0.00000 1.85305 A12 1.87159 0.00000 0.00000 -0.00002 -0.00002 1.87157 D1 2.54818 0.00261 0.00000 0.00000 0.00000 2.54818 D2 -1.60870 0.00117 0.00000 0.00002 0.00002 -1.60869 D3 0.48451 0.00119 0.00000 -0.00001 -0.00001 0.48450 D4 -1.60870 0.00117 0.00000 0.00002 0.00002 -1.60868 D5 0.51761 -0.00027 0.00000 0.00003 0.00003 0.51764 D6 2.61082 -0.00025 0.00000 0.00000 0.00000 2.61082 D7 0.48451 0.00119 0.00000 -0.00001 -0.00001 0.48450 D8 2.61082 -0.00025 0.00000 0.00000 0.00000 2.61082 D9 -1.57916 -0.00024 0.00000 -0.00003 -0.00002 -1.57918 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000037 0.001800 YES RMS Displacement 0.000013 0.001200 YES Predicted change in Energy=-7.776922D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.092 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5364 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0914 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0928 -DE/DX = 0.0 ! ! R5 R(3,4) 1.092 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0914 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0928 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.6212 -DE/DX = 0.0 ! ! A2 A(1,2,5) 108.3725 -DE/DX = -0.0008 ! ! A3 A(1,2,6) 106.172 -DE/DX = 0.0009 ! ! A4 A(3,2,5) 112.1471 -DE/DX = -0.0005 ! ! A5 A(3,2,6) 111.0093 -DE/DX = 0.0005 ! ! A6 A(5,2,6) 107.2342 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.6209 -DE/DX = 0.0 ! ! A8 A(2,3,7) 112.1473 -DE/DX = -0.0005 ! ! A9 A(2,3,8) 111.0094 -DE/DX = 0.0005 ! ! A10 A(4,3,7) 108.3723 -DE/DX = -0.0008 ! ! A11 A(4,3,8) 106.1721 -DE/DX = 0.0009 ! ! A12 A(7,3,8) 107.2341 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 145.9998 -DE/DX = 0.0026 ! ! D2 D(1,2,3,7) -92.1718 -DE/DX = 0.0012 ! ! D3 D(1,2,3,8) 27.7603 -DE/DX = 0.0012 ! ! D4 D(5,2,3,4) -92.1716 -DE/DX = 0.0012 ! ! D5 D(5,2,3,7) 29.6567 -DE/DX = -0.0003 ! ! D6 D(5,2,3,8) 149.5889 -DE/DX = -0.0003 ! ! D7 D(6,2,3,4) 27.7605 -DE/DX = 0.0012 ! ! D8 D(6,2,3,7) 149.5888 -DE/DX = -0.0003 ! ! D9 D(6,2,3,8) -90.4791 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00084480 RMS(Int)= 0.00126480 Iteration 2 RMS(Cart)= 0.00000107 RMS(Int)= 0.00126480 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126480 Iteration 1 RMS(Cart)= 0.00049652 RMS(Int)= 0.00074326 Iteration 2 RMS(Cart)= 0.00029188 RMS(Int)= 0.00082843 Iteration 3 RMS(Cart)= 0.00017157 RMS(Int)= 0.00094335 Iteration 4 RMS(Cart)= 0.00010085 RMS(Int)= 0.00102603 Iteration 5 RMS(Cart)= 0.00005928 RMS(Int)= 0.00107860 Iteration 6 RMS(Cart)= 0.00003485 RMS(Int)= 0.00111065 Iteration 7 RMS(Cart)= 0.00002048 RMS(Int)= 0.00112986 Iteration 8 RMS(Cart)= 0.00001204 RMS(Int)= 0.00114127 Iteration 9 RMS(Cart)= 0.00000708 RMS(Int)= 0.00114802 Iteration 10 RMS(Cart)= 0.00000416 RMS(Int)= 0.00115199 Iteration 11 RMS(Cart)= 0.00000245 RMS(Int)= 0.00115434 Iteration 12 RMS(Cart)= 0.00000144 RMS(Int)= 0.00115572 Iteration 13 RMS(Cart)= 0.00000084 RMS(Int)= 0.00115653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.262983 -0.974830 0.680016 2 6 0 -0.000110 -0.001822 1.100163 3 6 0 1.426571 0.001821 1.670456 4 1 0 1.906624 0.974831 1.547283 5 1 0 -0.744258 0.255661 1.855876 6 1 0 -0.100622 0.721445 0.287185 7 1 0 1.444744 -0.255659 2.730895 8 1 0 2.059794 -0.721446 1.150778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091957 0.000000 3 C 2.188473 1.536446 0.000000 4 H 3.043111 2.188470 1.091957 0.000000 5 H 1.768723 1.091401 2.193471 2.763984 0.000000 6 H 1.748721 1.092772 2.182571 2.383503 1.758412 7 H 2.763991 2.193473 1.091402 1.768722 2.412227 8 H 2.383509 2.182573 1.092772 1.748723 3.051984 6 7 8 6 H 0.000000 7 H 3.051984 0.000000 8 H 2.737722 1.758412 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.0634916 19.7880831 19.7558630 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1155548109 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.72D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000554 0.000313 -0.001386 Rot= 1.000000 -0.000026 0.000000 0.000065 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8559569413 A.U. after 6 cycles NFock= 6 Conv=0.30D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.001046567 -0.000862504 0.002640098 2 6 0.001043743 0.001294218 -0.002568493 3 6 0.001014393 -0.001294219 -0.002580361 4 1 -0.001061572 0.000862432 0.002633645 5 1 -0.000027095 0.000168101 0.000007736 6 1 0.000061894 -0.000167891 -0.000066175 7 1 0.000014530 -0.000167859 0.000024227 8 1 0.000000675 0.000167721 -0.000090677 ------------------------------------------------------------------- Cartesian Forces: Max 0.002640098 RMS 0.001232726 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002319257 RMS 0.000685209 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 294 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01206 0.05230 0.05326 0.05413 0.15948 Eigenvalues --- 0.16000 0.16000 0.16000 0.16065 0.16543 Eigenvalues --- 0.28253 0.34627 0.34636 0.34636 0.34636 Eigenvalues --- 0.34638 0.354961000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.36523150D-06 EMin= 1.20604325D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00341084 RMS(Int)= 0.00000931 Iteration 2 RMS(Cart)= 0.00000851 RMS(Int)= 0.00000184 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000184 Iteration 1 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06350 0.00000 0.00000 0.00003 0.00003 2.06353 R2 2.90346 -0.00004 0.00000 -0.00035 -0.00035 2.90311 R3 2.06245 0.00006 0.00000 0.00003 0.00003 2.06247 R4 2.06504 -0.00007 0.00000 0.00003 0.00003 2.06507 R5 2.06350 0.00000 0.00000 0.00003 0.00003 2.06353 R6 2.06245 0.00006 0.00000 0.00003 0.00003 2.06248 R7 2.06504 -0.00007 0.00000 0.00003 0.00003 2.06507 A1 1.94815 -0.00002 0.00000 -0.00009 -0.00009 1.94806 A2 1.88862 -0.00072 0.00000 0.00299 0.00299 1.89161 A3 1.85602 0.00076 0.00000 -0.00292 -0.00293 1.85310 A4 1.95578 -0.00039 0.00000 0.00151 0.00151 1.95729 A5 1.93904 0.00039 0.00000 -0.00171 -0.00171 1.93733 A6 1.87159 0.00002 0.00000 0.00011 0.00011 1.87170 A7 1.94815 -0.00002 0.00000 -0.00009 -0.00009 1.94806 A8 1.95579 -0.00039 0.00000 0.00151 0.00151 1.95729 A9 1.93904 0.00039 0.00000 -0.00171 -0.00171 1.93733 A10 1.88862 -0.00072 0.00000 0.00299 0.00299 1.89161 A11 1.85602 0.00076 0.00000 -0.00292 -0.00293 1.85310 A12 1.87159 0.00002 0.00000 0.00011 0.00011 1.87170 D1 2.55690 0.00232 0.00000 0.00000 0.00000 2.55690 D2 -1.60477 0.00110 0.00000 0.00489 0.00489 -1.59988 D3 0.48847 0.00112 0.00000 0.00487 0.00487 0.49334 D4 -1.60476 0.00110 0.00000 0.00489 0.00489 -1.59987 D5 0.51675 -0.00013 0.00000 0.00977 0.00978 0.52653 D6 2.60999 -0.00010 0.00000 0.00976 0.00976 2.61975 D7 0.48847 0.00112 0.00000 0.00487 0.00487 0.49334 D8 2.60999 -0.00010 0.00000 0.00976 0.00976 2.61974 D9 -1.57996 -0.00008 0.00000 0.00974 0.00974 -1.57023 Item Value Threshold Converged? Maximum Force 0.000128 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.007769 0.001800 NO RMS Displacement 0.003411 0.001200 NO Predicted change in Energy=-3.195487D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.262970 -0.975378 0.681590 2 6 0 -0.000568 -0.002150 1.101562 3 6 0 1.425939 0.002149 1.671786 4 1 0 1.905529 0.975379 1.548414 5 1 0 -0.745561 0.259772 1.854934 6 1 0 -0.098256 0.717937 0.285400 7 1 0 1.446338 -0.259770 2.731111 8 1 0 2.059310 -0.717938 1.147855 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091972 0.000000 3 C 2.188255 1.536261 0.000000 4 H 3.042897 2.188252 1.091972 0.000000 5 H 1.770657 1.091414 2.194385 2.763028 0.000000 6 H 1.746829 1.092789 2.181189 2.382569 1.758509 7 H 2.763036 2.194387 1.091415 1.770656 2.417029 8 H 2.382575 2.181191 1.092789 1.746830 3.053388 6 7 8 6 H 0.000000 7 H 3.053389 0.000000 8 H 2.731420 1.758509 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.0569170 19.7956448 19.7572245 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1178707572 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.73D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000573 -0.000305 0.001433 Rot= 1.000000 0.000025 0.000000 -0.000064 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8559601288 A.U. after 6 cycles NFock= 6 Conv=0.46D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.001177978 -0.000954219 0.002946868 2 6 0.001178692 0.001449273 -0.002947071 3 6 0.001177617 -0.001449259 -0.002947617 4 1 -0.001177845 0.000954151 0.002946466 5 1 -0.000000821 0.000000514 -0.000000867 6 1 -0.000001240 0.000000651 0.000000927 7 1 0.000001410 -0.000000300 -0.000000141 8 1 0.000000164 -0.000000810 0.000001435 ------------------------------------------------------------------- Cartesian Forces: Max 0.002947617 RMS 0.001389126 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002620197 RMS 0.000771272 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 294 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.19D-06 DEPred=-3.20D-06 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 2.28D-02 DXNew= 5.0454D-01 6.8518D-02 Trust test= 9.98D-01 RLast= 2.28D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01209 0.05214 0.05327 0.05430 0.15945 Eigenvalues --- 0.16000 0.16000 0.16000 0.16065 0.16542 Eigenvalues --- 0.28253 0.34627 0.34636 0.34636 0.34636 Eigenvalues --- 0.34638 0.354951000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.20925239D-02 Quartic linear search produced a step of 0.00008. Iteration 1 RMS(Cart)= 0.00001289 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06353 0.00000 0.00000 0.00000 0.00000 2.06353 R2 2.90311 -0.00000 -0.00000 -0.00000 -0.00000 2.90311 R3 2.06247 0.00000 0.00000 -0.00000 -0.00000 2.06247 R4 2.06507 -0.00000 0.00000 -0.00000 -0.00000 2.06507 R5 2.06353 0.00000 0.00000 0.00000 0.00000 2.06353 R6 2.06248 0.00000 0.00000 -0.00000 -0.00000 2.06248 R7 2.06507 -0.00000 0.00000 -0.00000 -0.00000 2.06507 A1 1.94806 -0.00001 -0.00000 0.00003 0.00003 1.94810 A2 1.89161 -0.00085 0.00000 -0.00001 -0.00001 1.89160 A3 1.85310 0.00089 -0.00000 -0.00000 -0.00000 1.85309 A4 1.95729 -0.00047 0.00000 0.00000 0.00000 1.95729 A5 1.93733 0.00047 -0.00000 -0.00000 -0.00000 1.93732 A6 1.87170 0.00000 0.00000 -0.00002 -0.00002 1.87168 A7 1.94806 -0.00001 -0.00000 0.00003 0.00003 1.94809 A8 1.95729 -0.00047 0.00000 0.00000 0.00000 1.95729 A9 1.93733 0.00047 -0.00000 -0.00000 -0.00000 1.93733 A10 1.89161 -0.00085 0.00000 -0.00001 -0.00001 1.89160 A11 1.85310 0.00089 -0.00000 -0.00000 -0.00000 1.85309 A12 1.87170 0.00000 0.00000 -0.00002 -0.00002 1.87168 D1 2.55690 0.00262 0.00000 0.00000 0.00000 2.55691 D2 -1.59988 0.00118 0.00000 0.00002 0.00002 -1.59986 D3 0.49334 0.00119 0.00000 -0.00001 -0.00001 0.49333 D4 -1.59987 0.00118 0.00000 0.00002 0.00002 -1.59986 D5 0.52653 -0.00027 0.00000 0.00003 0.00003 0.52656 D6 2.61975 -0.00025 0.00000 0.00000 0.00000 2.61975 D7 0.49334 0.00119 0.00000 -0.00001 -0.00001 0.49333 D8 2.61974 -0.00025 0.00000 0.00000 0.00000 2.61975 D9 -1.57023 -0.00024 0.00000 -0.00002 -0.00002 -1.57025 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000037 0.001800 YES RMS Displacement 0.000013 0.001200 YES Predicted change in Energy=-7.800422D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.092 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5363 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0914 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0928 -DE/DX = 0.0 ! ! R5 R(3,4) 1.092 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0914 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0928 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.6158 -DE/DX = 0.0 ! ! A2 A(1,2,5) 108.3812 -DE/DX = -0.0009 ! ! A3 A(1,2,6) 106.1745 -DE/DX = 0.0009 ! ! A4 A(3,2,5) 112.1445 -DE/DX = -0.0005 ! ! A5 A(3,2,6) 111.0007 -DE/DX = 0.0005 ! ! A6 A(5,2,6) 107.2404 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.6156 -DE/DX = 0.0 ! ! A8 A(2,3,7) 112.1447 -DE/DX = -0.0005 ! ! A9 A(2,3,8) 111.0009 -DE/DX = 0.0005 ! ! A10 A(4,3,7) 108.3811 -DE/DX = -0.0009 ! ! A11 A(4,3,8) 106.1747 -DE/DX = 0.0009 ! ! A12 A(7,3,8) 107.2404 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 146.4998 -DE/DX = 0.0026 ! ! D2 D(1,2,3,7) -91.6663 -DE/DX = 0.0012 ! ! D3 D(1,2,3,8) 28.2662 -DE/DX = 0.0012 ! ! D4 D(5,2,3,4) -91.666 -DE/DX = 0.0012 ! ! D5 D(5,2,3,7) 30.1679 -DE/DX = -0.0003 ! ! D6 D(5,2,3,8) 150.1004 -DE/DX = -0.0003 ! ! D7 D(6,2,3,4) 28.2663 -DE/DX = 0.0012 ! ! D8 D(6,2,3,7) 150.1002 -DE/DX = -0.0003 ! ! D9 D(6,2,3,8) -89.9673 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00084520 RMS(Int)= 0.00126483 Iteration 2 RMS(Cart)= 0.00000107 RMS(Int)= 0.00126483 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126483 Iteration 1 RMS(Cart)= 0.00049677 RMS(Int)= 0.00074332 Iteration 2 RMS(Cart)= 0.00029204 RMS(Int)= 0.00082849 Iteration 3 RMS(Cart)= 0.00017168 RMS(Int)= 0.00094342 Iteration 4 RMS(Cart)= 0.00010092 RMS(Int)= 0.00102612 Iteration 5 RMS(Cart)= 0.00005932 RMS(Int)= 0.00107869 Iteration 6 RMS(Cart)= 0.00003487 RMS(Int)= 0.00111076 Iteration 7 RMS(Cart)= 0.00002050 RMS(Int)= 0.00112997 Iteration 8 RMS(Cart)= 0.00001205 RMS(Int)= 0.00114138 Iteration 9 RMS(Cart)= 0.00000708 RMS(Int)= 0.00114813 Iteration 10 RMS(Cart)= 0.00000416 RMS(Int)= 0.00115211 Iteration 11 RMS(Cart)= 0.00000245 RMS(Int)= 0.00115446 Iteration 12 RMS(Cart)= 0.00000144 RMS(Int)= 0.00115584 Iteration 13 RMS(Cart)= 0.00000085 RMS(Int)= 0.00115665 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.264401 -0.976143 0.684053 2 6 0 -0.000041 -0.001819 1.100240 3 6 0 1.426468 0.001818 1.670464 4 1 0 1.904868 0.976144 1.551185 5 1 0 -0.743739 0.260034 1.854913 6 1 0 -0.099190 0.718291 0.284274 7 1 0 1.445032 -0.260032 2.729840 8 1 0 2.060764 -0.718292 1.147683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091973 0.000000 3 C 2.188254 1.536261 0.000000 4 H 3.044515 2.188251 1.091973 0.000000 5 H 1.768844 1.091414 2.193284 2.760468 0.000000 6 H 1.748778 1.092789 2.182313 2.384912 1.758507 7 H 2.760475 2.193287 1.091415 1.768843 2.413853 8 H 2.384918 2.182315 1.092789 1.748779 3.053282 6 7 8 6 H 0.000000 7 H 3.053282 0.000000 8 H 2.733980 1.758507 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.0550511 19.7923262 19.7604478 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1177026832 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.73D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000555 0.000308 -0.001388 Rot= 1.000000 -0.000026 0.000000 0.000064 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8560124794 A.U. after 6 cycles NFock= 6 Conv=0.30D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.001050966 -0.000852549 0.002651321 2 6 0.001048432 0.001279943 -0.002580016 3 6 0.001018940 -0.001279943 -0.002591948 4 1 -0.001066124 0.000852482 0.002644813 5 1 -0.000026665 0.000168064 0.000007240 6 1 0.000061258 -0.000168089 -0.000065327 7 1 0.000014572 -0.000167839 0.000023563 8 1 0.000000554 0.000167931 -0.000089645 ------------------------------------------------------------------- Cartesian Forces: Max 0.002651321 RMS 0.001235556 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002326271 RMS 0.000687282 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 295 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01209 0.05231 0.05327 0.05414 0.15948 Eigenvalues --- 0.16000 0.16000 0.16000 0.16065 0.16542 Eigenvalues --- 0.28253 0.34627 0.34636 0.34636 0.34636 Eigenvalues --- 0.34638 0.354951000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.32522415D-06 EMin= 1.20947241D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00339621 RMS(Int)= 0.00000923 Iteration 2 RMS(Cart)= 0.00000843 RMS(Int)= 0.00000183 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000183 Iteration 1 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06353 0.00000 0.00000 0.00003 0.00003 2.06356 R2 2.90311 -0.00004 0.00000 -0.00035 -0.00035 2.90276 R3 2.06247 0.00006 0.00000 0.00003 0.00003 2.06250 R4 2.06507 -0.00007 0.00000 0.00003 0.00003 2.06510 R5 2.06353 0.00000 0.00000 0.00003 0.00003 2.06356 R6 2.06248 0.00006 0.00000 0.00003 0.00003 2.06250 R7 2.06507 -0.00007 0.00000 0.00003 0.00003 2.06510 A1 1.94806 -0.00002 0.00000 -0.00009 -0.00009 1.94797 A2 1.88877 -0.00072 0.00000 0.00298 0.00298 1.89175 A3 1.85607 0.00076 0.00000 -0.00291 -0.00291 1.85315 A4 1.95574 -0.00039 0.00000 0.00150 0.00150 1.95724 A5 1.93889 0.00039 0.00000 -0.00171 -0.00171 1.93719 A6 1.87170 0.00002 0.00000 0.00011 0.00011 1.87181 A7 1.94806 -0.00002 0.00000 -0.00009 -0.00009 1.94797 A8 1.95574 -0.00039 0.00000 0.00150 0.00150 1.95724 A9 1.93890 0.00039 0.00000 -0.00171 -0.00171 1.93719 A10 1.88877 -0.00072 0.00000 0.00298 0.00297 1.89175 A11 1.85607 0.00076 0.00000 -0.00291 -0.00291 1.85316 A12 1.87169 0.00002 0.00000 0.00011 0.00011 1.87181 D1 2.56563 0.00233 0.00000 0.00000 0.00000 2.56563 D2 -1.59594 0.00110 0.00000 0.00486 0.00487 -1.59108 D3 0.49730 0.00112 0.00000 0.00485 0.00485 0.50215 D4 -1.59594 0.00110 0.00000 0.00486 0.00487 -1.59107 D5 0.52568 -0.00013 0.00000 0.00973 0.00973 0.53541 D6 2.61892 -0.00010 0.00000 0.00971 0.00971 2.62863 D7 0.49730 0.00112 0.00000 0.00485 0.00485 0.50215 D8 2.61891 -0.00010 0.00000 0.00971 0.00971 2.62863 D9 -1.57103 -0.00008 0.00000 0.00970 0.00970 -1.56134 Item Value Threshold Converged? Maximum Force 0.000128 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.007733 0.001800 NO RMS Displacement 0.003397 0.001200 NO Predicted change in Energy=-3.175517D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.264394 -0.976680 0.685619 2 6 0 -0.000498 -0.002140 1.101635 3 6 0 1.425838 0.002139 1.671789 4 1 0 1.903783 0.976681 1.552314 5 1 0 -0.745029 0.264126 1.853958 6 1 0 -0.096834 0.714789 0.282514 7 1 0 1.446625 -0.264124 2.730038 8 1 0 2.060269 -0.714789 1.144783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091988 0.000000 3 C 2.188036 1.536075 0.000000 4 H 3.044301 2.188033 1.091989 0.000000 5 H 1.770770 1.091428 2.194194 2.759516 0.000000 6 H 1.746894 1.092806 2.180936 2.383998 1.758605 7 H 2.759524 2.194197 1.091429 1.770769 2.418659 8 H 2.384004 2.180938 1.092806 1.746895 3.054653 6 7 8 6 H 0.000000 7 H 3.054653 0.000000 8 H 2.727690 1.758605 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.0484783 19.7998299 19.7618658 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1200181675 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.73D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000571 -0.000299 0.001428 Rot= 1.000000 0.000025 0.000000 -0.000062 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8560156470 A.U. after 6 cycles NFock= 6 Conv=0.45D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.001181863 -0.000942205 0.002956486 2 6 0.001182558 0.001430960 -0.002956689 3 6 0.001181449 -0.001430947 -0.002957255 4 1 -0.001181663 0.000942141 0.002956117 5 1 -0.000000813 0.000000500 -0.000000866 6 1 -0.000001254 0.000000655 0.000000935 7 1 0.000001415 -0.000000303 -0.000000155 8 1 0.000000171 -0.000000802 0.000001427 ------------------------------------------------------------------- Cartesian Forces: Max 0.002957255 RMS 0.001390816 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002625307 RMS 0.000772803 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 295 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.17D-06 DEPred=-3.18D-06 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 2.27D-02 DXNew= 5.0454D-01 6.8204D-02 Trust test= 9.98D-01 RLast= 2.27D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01213 0.05214 0.05328 0.05431 0.15944 Eigenvalues --- 0.16000 0.16000 0.16000 0.16065 0.16542 Eigenvalues --- 0.28253 0.34627 0.34636 0.34636 0.34636 Eigenvalues --- 0.34638 0.354941000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.21270364D-02 Quartic linear search produced a step of 0.00008. Iteration 1 RMS(Cart)= 0.00001288 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06356 0.00000 0.00000 0.00000 0.00000 2.06356 R2 2.90276 -0.00000 -0.00000 -0.00000 -0.00000 2.90276 R3 2.06250 0.00000 0.00000 -0.00000 -0.00000 2.06250 R4 2.06510 -0.00000 0.00000 -0.00000 -0.00000 2.06510 R5 2.06356 0.00000 0.00000 0.00000 0.00000 2.06356 R6 2.06250 0.00000 0.00000 -0.00000 -0.00000 2.06250 R7 2.06510 -0.00000 0.00000 -0.00000 -0.00000 2.06510 A1 1.94797 -0.00001 -0.00000 0.00003 0.00003 1.94800 A2 1.89175 -0.00085 0.00000 -0.00001 -0.00001 1.89174 A3 1.85315 0.00090 -0.00000 -0.00000 -0.00000 1.85315 A4 1.95724 -0.00047 0.00000 0.00000 0.00000 1.95724 A5 1.93719 0.00047 -0.00000 -0.00000 -0.00000 1.93718 A6 1.87181 0.00000 0.00000 -0.00002 -0.00002 1.87179 A7 1.94797 -0.00001 -0.00000 0.00003 0.00003 1.94800 A8 1.95724 -0.00047 0.00000 0.00000 0.00000 1.95724 A9 1.93719 0.00047 -0.00000 -0.00000 -0.00000 1.93719 A10 1.89175 -0.00085 0.00000 -0.00001 -0.00001 1.89174 A11 1.85316 0.00090 -0.00000 -0.00000 -0.00000 1.85315 A12 1.87181 0.00000 0.00000 -0.00002 -0.00002 1.87179 D1 2.56563 0.00263 0.00000 0.00000 0.00000 2.56563 D2 -1.59108 0.00118 0.00000 0.00002 0.00002 -1.59106 D3 0.50215 0.00119 0.00000 -0.00001 -0.00001 0.50213 D4 -1.59107 0.00118 0.00000 0.00002 0.00002 -1.59106 D5 0.53541 -0.00027 0.00000 0.00003 0.00003 0.53544 D6 2.62863 -0.00025 0.00000 0.00000 0.00000 2.62863 D7 0.50215 0.00119 0.00000 -0.00001 -0.00001 0.50214 D8 2.62863 -0.00025 0.00000 0.00000 0.00000 2.62863 D9 -1.56134 -0.00024 0.00000 -0.00002 -0.00002 -1.56136 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000037 0.001800 YES RMS Displacement 0.000013 0.001200 YES Predicted change in Energy=-7.818613D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.092 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5361 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0914 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0928 -DE/DX = 0.0 ! ! R5 R(3,4) 1.092 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0914 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0928 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.6104 -DE/DX = 0.0 ! ! A2 A(1,2,5) 108.3892 -DE/DX = -0.0009 ! ! A3 A(1,2,6) 106.1779 -DE/DX = 0.0009 ! ! A4 A(3,2,5) 112.1415 -DE/DX = -0.0005 ! ! A5 A(3,2,6) 110.9926 -DE/DX = 0.0005 ! ! A6 A(5,2,6) 107.2467 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.6102 -DE/DX = 0.0 ! ! A8 A(2,3,7) 112.1417 -DE/DX = -0.0005 ! ! A9 A(2,3,8) 110.9927 -DE/DX = 0.0005 ! ! A10 A(4,3,7) 108.389 -DE/DX = -0.0009 ! ! A11 A(4,3,8) 106.178 -DE/DX = 0.0009 ! ! A12 A(7,3,8) 107.2466 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 146.9998 -DE/DX = 0.0026 ! ! D2 D(1,2,3,7) -91.162 -DE/DX = 0.0012 ! ! D3 D(1,2,3,8) 28.7708 -DE/DX = 0.0012 ! ! D4 D(5,2,3,4) -91.1617 -DE/DX = 0.0012 ! ! D5 D(5,2,3,7) 30.6765 -DE/DX = -0.0003 ! ! D6 D(5,2,3,8) 150.6093 -DE/DX = -0.0003 ! ! D7 D(6,2,3,4) 28.7709 -DE/DX = 0.0012 ! ! D8 D(6,2,3,7) 150.6091 -DE/DX = -0.0003 ! ! D9 D(6,2,3,8) -89.4581 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00084558 RMS(Int)= 0.00126486 Iteration 2 RMS(Cart)= 0.00000107 RMS(Int)= 0.00126486 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126486 Iteration 1 RMS(Cart)= 0.00049702 RMS(Int)= 0.00074337 Iteration 2 RMS(Cart)= 0.00029220 RMS(Int)= 0.00082855 Iteration 3 RMS(Cart)= 0.00017178 RMS(Int)= 0.00094349 Iteration 4 RMS(Cart)= 0.00010098 RMS(Int)= 0.00102620 Iteration 5 RMS(Cart)= 0.00005937 RMS(Int)= 0.00107879 Iteration 6 RMS(Cart)= 0.00003490 RMS(Int)= 0.00111086 Iteration 7 RMS(Cart)= 0.00002052 RMS(Int)= 0.00113008 Iteration 8 RMS(Cart)= 0.00001206 RMS(Int)= 0.00114150 Iteration 9 RMS(Cart)= 0.00000709 RMS(Int)= 0.00114825 Iteration 10 RMS(Cart)= 0.00000417 RMS(Int)= 0.00115223 Iteration 11 RMS(Cart)= 0.00000245 RMS(Int)= 0.00115458 Iteration 12 RMS(Cart)= 0.00000144 RMS(Int)= 0.00115596 Iteration 13 RMS(Cart)= 0.00000085 RMS(Int)= 0.00115677 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.265821 -0.977435 0.688088 2 6 0 0.000031 -0.001814 1.100310 3 6 0 1.426368 0.001813 1.670466 4 1 0 1.903115 0.977436 1.555087 5 1 0 -0.743207 0.264383 1.853937 6 1 0 -0.097773 0.715138 0.281384 7 1 0 1.445320 -0.264381 2.728766 8 1 0 2.061729 -0.715139 1.144613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091989 0.000000 3 C 2.188034 1.536075 0.000000 4 H 3.045897 2.188031 1.091989 0.000000 5 H 1.768958 1.091428 2.193093 2.756950 0.000000 6 H 1.748843 1.092806 2.182060 2.386352 1.758603 7 H 2.756958 2.193096 1.091429 1.768957 2.415485 8 H 2.386358 2.182062 1.092806 1.748844 3.054549 6 7 8 6 H 0.000000 7 H 3.054550 0.000000 8 H 2.730258 1.758603 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.0466030 19.7965518 19.7650461 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1198487456 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.73D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000556 0.000303 -0.001390 Rot= 1.000000 -0.000025 0.000000 0.000063 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8560681097 A.U. after 6 cycles NFock= 6 Conv=0.30D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.001054528 -0.000841845 0.002660416 2 6 0.001052266 0.001264500 -0.002589421 3 6 0.001022646 -0.001264497 -0.002601411 4 1 -0.001069817 0.000841783 0.002653864 5 1 -0.000026240 0.000168028 0.000006746 6 1 0.000060622 -0.000168279 -0.000064480 7 1 0.000014617 -0.000167821 0.000022902 8 1 0.000000434 0.000168132 -0.000088616 ------------------------------------------------------------------- Cartesian Forces: Max 0.002660416 RMS 0.001237407 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002331426 RMS 0.000688809 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 296 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01213 0.05231 0.05328 0.05415 0.15948 Eigenvalues --- 0.16000 0.16000 0.16000 0.16065 0.16542 Eigenvalues --- 0.28253 0.34627 0.34636 0.34636 0.34636 Eigenvalues --- 0.34638 0.354941000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.28545173D-06 EMin= 1.21292361D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00338160 RMS(Int)= 0.00000915 Iteration 2 RMS(Cart)= 0.00000836 RMS(Int)= 0.00000181 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000181 Iteration 1 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06356 0.00000 0.00000 0.00003 0.00003 2.06359 R2 2.90276 -0.00004 0.00000 -0.00035 -0.00035 2.90241 R3 2.06250 0.00006 0.00000 0.00003 0.00003 2.06253 R4 2.06510 -0.00007 0.00000 0.00003 0.00003 2.06514 R5 2.06356 0.00000 0.00000 0.00003 0.00003 2.06359 R6 2.06250 0.00006 0.00000 0.00003 0.00003 2.06253 R7 2.06510 -0.00007 0.00000 0.00003 0.00003 2.06513 A1 1.94797 -0.00002 0.00000 -0.00009 -0.00009 1.94787 A2 1.88891 -0.00072 0.00000 0.00297 0.00296 1.89187 A3 1.85613 0.00076 0.00000 -0.00290 -0.00290 1.85323 A4 1.95568 -0.00039 0.00000 0.00150 0.00149 1.95718 A5 1.93875 0.00039 0.00000 -0.00170 -0.00170 1.93705 A6 1.87180 0.00002 0.00000 0.00011 0.00011 1.87192 A7 1.94796 -0.00002 0.00000 -0.00009 -0.00009 1.94787 A8 1.95569 -0.00039 0.00000 0.00150 0.00149 1.95718 A9 1.93875 0.00039 0.00000 -0.00170 -0.00170 1.93705 A10 1.88891 -0.00072 0.00000 0.00297 0.00296 1.89187 A11 1.85613 0.00076 0.00000 -0.00290 -0.00290 1.85323 A12 1.87180 0.00002 0.00000 0.00011 0.00011 1.87192 D1 2.57436 0.00233 0.00000 0.00000 0.00000 2.57436 D2 -1.58714 0.00110 0.00000 0.00484 0.00484 -1.58230 D3 0.50610 0.00112 0.00000 0.00483 0.00483 0.51093 D4 -1.58714 0.00110 0.00000 0.00484 0.00484 -1.58229 D5 0.53455 -0.00013 0.00000 0.00968 0.00968 0.54424 D6 2.62780 -0.00010 0.00000 0.00967 0.00967 2.63747 D7 0.50611 0.00112 0.00000 0.00483 0.00483 0.51093 D8 2.62780 -0.00010 0.00000 0.00967 0.00967 2.63746 D9 -1.56214 -0.00008 0.00000 0.00965 0.00965 -1.55249 Item Value Threshold Converged? Maximum Force 0.000128 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.007697 0.001800 NO RMS Displacement 0.003382 0.001200 NO Predicted change in Energy=-3.155655D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.265819 -0.977962 0.689647 2 6 0 -0.000424 -0.002128 1.101700 3 6 0 1.425739 0.002127 1.671787 4 1 0 1.902039 0.977963 1.556215 5 1 0 -0.744484 0.268457 1.852970 6 1 0 -0.095426 0.711642 0.279649 7 1 0 1.446912 -0.268454 2.728947 8 1 0 2.061224 -0.711643 1.141737 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092005 0.000000 3 C 2.187816 1.535890 0.000000 4 H 3.045684 2.187813 1.092005 0.000000 5 H 1.770875 1.091442 2.193998 2.756002 0.000000 6 H 1.746967 1.092822 2.180688 2.385459 1.758701 7 H 2.756010 2.194002 1.091444 1.770874 2.420295 8 H 2.385465 2.180690 1.092822 1.746968 3.055887 6 7 8 6 H 0.000000 7 H 3.055888 0.000000 8 H 2.723982 1.758701 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.0400365 19.8039946 19.7665170 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1221621151 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.73D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000569 -0.000292 0.001423 Rot= 1.000000 0.000024 0.000000 -0.000061 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8560712575 A.U. after 6 cycles NFock= 6 Conv=0.45D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.001184902 -0.000929465 0.002963979 2 6 0.001185577 0.001411544 -0.002964183 3 6 0.001184429 -0.001411531 -0.002964771 4 1 -0.001184631 0.000929407 0.002963646 5 1 -0.000000805 0.000000487 -0.000000863 6 1 -0.000001267 0.000000658 0.000000941 7 1 0.000001419 -0.000000306 -0.000000168 8 1 0.000000179 -0.000000794 0.000001418 ------------------------------------------------------------------- Cartesian Forces: Max 0.002964771 RMS 0.001391537 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002628569 RMS 0.000773790 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 296 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.15D-06 DEPred=-3.16D-06 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 2.26D-02 DXNew= 5.0454D-01 6.7892D-02 Trust test= 9.98D-01 RLast= 2.26D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01216 0.05215 0.05329 0.05433 0.15944 Eigenvalues --- 0.16000 0.16000 0.16000 0.16065 0.16542 Eigenvalues --- 0.28253 0.34627 0.34636 0.34636 0.34636 Eigenvalues --- 0.34638 0.354931000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.21617433D-02 Quartic linear search produced a step of 0.00008. Iteration 1 RMS(Cart)= 0.00001286 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06359 0.00000 0.00000 0.00000 0.00000 2.06359 R2 2.90241 0.00000 -0.00000 0.00000 0.00000 2.90241 R3 2.06253 0.00000 0.00000 -0.00000 -0.00000 2.06253 R4 2.06514 -0.00000 0.00000 -0.00000 -0.00000 2.06514 R5 2.06359 0.00000 0.00000 0.00000 0.00000 2.06359 R6 2.06253 0.00000 0.00000 -0.00000 -0.00000 2.06253 R7 2.06513 -0.00000 0.00000 -0.00000 -0.00000 2.06513 A1 1.94787 -0.00001 -0.00000 0.00003 0.00003 1.94791 A2 1.89187 -0.00085 0.00000 -0.00001 -0.00001 1.89187 A3 1.85323 0.00090 -0.00000 -0.00000 -0.00000 1.85322 A4 1.95718 -0.00047 0.00000 0.00000 0.00000 1.95718 A5 1.93705 0.00047 -0.00000 -0.00000 -0.00000 1.93705 A6 1.87192 0.00000 0.00000 -0.00002 -0.00002 1.87190 A7 1.94787 -0.00001 -0.00000 0.00003 0.00003 1.94790 A8 1.95718 -0.00047 0.00000 0.00000 0.00000 1.95718 A9 1.93705 0.00047 -0.00000 -0.00000 -0.00000 1.93705 A10 1.89187 -0.00085 0.00000 -0.00001 -0.00001 1.89186 A11 1.85323 0.00090 -0.00000 -0.00000 -0.00000 1.85322 A12 1.87192 0.00000 0.00000 -0.00002 -0.00002 1.87190 D1 2.57436 0.00263 0.00000 0.00000 0.00000 2.57436 D2 -1.58230 0.00118 0.00000 0.00002 0.00002 -1.58228 D3 0.51093 0.00120 0.00000 -0.00001 -0.00001 0.51092 D4 -1.58229 0.00118 0.00000 0.00002 0.00002 -1.58228 D5 0.54424 -0.00027 0.00000 0.00003 0.00003 0.54427 D6 2.63747 -0.00025 0.00000 0.00000 0.00000 2.63747 D7 0.51093 0.00120 0.00000 -0.00001 -0.00001 0.51092 D8 2.63746 -0.00025 0.00000 0.00000 0.00000 2.63747 D9 -1.55249 -0.00024 0.00000 -0.00002 -0.00002 -1.55252 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000037 0.001800 YES RMS Displacement 0.000013 0.001200 YES Predicted change in Energy=-7.831520D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.092 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5359 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0914 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0928 -DE/DX = 0.0 ! ! R5 R(3,4) 1.092 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0914 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0928 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.605 -DE/DX = 0.0 ! ! A2 A(1,2,5) 108.3964 -DE/DX = -0.0009 ! ! A3 A(1,2,6) 106.182 -DE/DX = 0.0009 ! ! A4 A(3,2,5) 112.1381 -DE/DX = -0.0005 ! ! A5 A(3,2,6) 110.9849 -DE/DX = 0.0005 ! ! A6 A(5,2,6) 107.253 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.6047 -DE/DX = 0.0 ! ! A8 A(2,3,7) 112.1383 -DE/DX = -0.0005 ! ! A9 A(2,3,8) 110.985 -DE/DX = 0.0005 ! ! A10 A(4,3,7) 108.3962 -DE/DX = -0.0009 ! ! A11 A(4,3,8) 106.1822 -DE/DX = 0.0009 ! ! A12 A(7,3,8) 107.2529 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 147.4998 -DE/DX = 0.0026 ! ! D2 D(1,2,3,7) -90.659 -DE/DX = 0.0012 ! ! D3 D(1,2,3,8) 29.2742 -DE/DX = 0.0012 ! ! D4 D(5,2,3,4) -90.6587 -DE/DX = 0.0012 ! ! D5 D(5,2,3,7) 31.1824 -DE/DX = -0.0003 ! ! D6 D(5,2,3,8) 151.1156 -DE/DX = -0.0003 ! ! D7 D(6,2,3,4) 29.2743 -DE/DX = 0.0012 ! ! D8 D(6,2,3,7) 151.1155 -DE/DX = -0.0003 ! ! D9 D(6,2,3,8) -88.9513 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00084596 RMS(Int)= 0.00126489 Iteration 2 RMS(Cart)= 0.00000107 RMS(Int)= 0.00126489 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126489 Iteration 1 RMS(Cart)= 0.00049727 RMS(Int)= 0.00074343 Iteration 2 RMS(Cart)= 0.00029236 RMS(Int)= 0.00082861 Iteration 3 RMS(Cart)= 0.00017188 RMS(Int)= 0.00094356 Iteration 4 RMS(Cart)= 0.00010105 RMS(Int)= 0.00102629 Iteration 5 RMS(Cart)= 0.00005941 RMS(Int)= 0.00107889 Iteration 6 RMS(Cart)= 0.00003492 RMS(Int)= 0.00111097 Iteration 7 RMS(Cart)= 0.00002053 RMS(Int)= 0.00113019 Iteration 8 RMS(Cart)= 0.00001207 RMS(Int)= 0.00114162 Iteration 9 RMS(Cart)= 0.00000710 RMS(Int)= 0.00114837 Iteration 10 RMS(Cart)= 0.00000417 RMS(Int)= 0.00115235 Iteration 11 RMS(Cart)= 0.00000245 RMS(Int)= 0.00115470 Iteration 12 RMS(Cart)= 0.00000144 RMS(Int)= 0.00115608 Iteration 13 RMS(Cart)= 0.00000085 RMS(Int)= 0.00115690 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.267242 -0.978706 0.692122 2 6 0 0.000105 -0.001807 1.100374 3 6 0 1.426270 0.001805 1.670461 4 1 0 1.901364 0.978706 1.558989 5 1 0 -0.742662 0.268709 1.852947 6 1 0 -0.096371 0.711987 0.278516 7 1 0 1.445607 -0.268707 2.727674 8 1 0 2.062690 -0.711988 1.141568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092006 0.000000 3 C 2.187815 1.535890 0.000000 4 H 3.047257 2.187812 1.092006 0.000000 5 H 1.769063 1.091443 2.192898 2.753431 0.000000 6 H 1.748917 1.092823 2.181813 2.387823 1.758699 7 H 2.753439 2.192902 1.091444 1.769062 2.417123 8 H 2.387829 2.181814 1.092822 1.748918 3.055786 6 7 8 6 H 0.000000 7 H 3.055787 0.000000 8 H 2.726556 1.758699 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.0381533 19.8007576 19.7696539 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1219914843 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.73D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000556 0.000299 -0.001392 Rot= 1.000000 -0.000025 0.000000 0.000062 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8561237934 A.U. after 6 cycles NFock= 6 Conv=0.30D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.001057254 -0.000830424 0.002667389 2 6 0.001055247 0.001247938 -0.002596711 3 6 0.001025513 -0.001247934 -0.002608753 4 1 -0.001072652 0.000830367 0.002660801 5 1 -0.000025820 0.000167994 0.000006251 6 1 0.000059987 -0.000168461 -0.000063636 7 1 0.000014664 -0.000167804 0.000022245 8 1 0.000000315 0.000168325 -0.000087587 ------------------------------------------------------------------- Cartesian Forces: Max 0.002667389 RMS 0.001238288 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002334733 RMS 0.000689796 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 297 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01216 0.05232 0.05328 0.05417 0.15948 Eigenvalues --- 0.16000 0.16000 0.16000 0.16065 0.16542 Eigenvalues --- 0.28253 0.34627 0.34636 0.34636 0.34636 Eigenvalues --- 0.34638 0.354931000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.24594100D-06 EMin= 1.21639413D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00336702 RMS(Int)= 0.00000907 Iteration 2 RMS(Cart)= 0.00000828 RMS(Int)= 0.00000179 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000179 Iteration 1 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06359 0.00000 0.00000 0.00003 0.00003 2.06362 R2 2.90241 -0.00004 0.00000 -0.00035 -0.00035 2.90206 R3 2.06253 0.00006 0.00000 0.00003 0.00003 2.06256 R4 2.06514 -0.00007 0.00000 0.00003 0.00003 2.06517 R5 2.06359 0.00000 0.00000 0.00003 0.00003 2.06362 R6 2.06253 0.00006 0.00000 0.00003 0.00003 2.06256 R7 2.06513 -0.00007 0.00000 0.00003 0.00003 2.06516 A1 1.94787 -0.00002 0.00000 -0.00009 -0.00009 1.94778 A2 1.88904 -0.00072 0.00000 0.00295 0.00295 1.89199 A3 1.85620 0.00077 0.00000 -0.00289 -0.00289 1.85331 A4 1.95563 -0.00040 0.00000 0.00149 0.00149 1.95711 A5 1.93862 0.00039 0.00000 -0.00169 -0.00169 1.93692 A6 1.87192 0.00002 0.00000 0.00011 0.00011 1.87203 A7 1.94787 -0.00002 0.00000 -0.00009 -0.00009 1.94777 A8 1.95563 -0.00040 0.00000 0.00149 0.00149 1.95712 A9 1.93862 0.00039 0.00000 -0.00169 -0.00169 1.93693 A10 1.88903 -0.00072 0.00000 0.00295 0.00295 1.89198 A11 1.85620 0.00077 0.00000 -0.00289 -0.00289 1.85331 A12 1.87191 0.00002 0.00000 0.00011 0.00011 1.87203 D1 2.58308 0.00233 0.00000 0.00000 0.00000 2.58308 D2 -1.57836 0.00110 0.00000 0.00482 0.00482 -1.57354 D3 0.51489 0.00113 0.00000 0.00481 0.00481 0.51970 D4 -1.57836 0.00110 0.00000 0.00482 0.00482 -1.57354 D5 0.54338 -0.00013 0.00000 0.00964 0.00964 0.55302 D6 2.63664 -0.00011 0.00000 0.00962 0.00962 2.64626 D7 0.51489 0.00113 0.00000 0.00481 0.00481 0.51970 D8 2.63663 -0.00011 0.00000 0.00962 0.00962 2.64626 D9 -1.55330 -0.00008 0.00000 0.00961 0.00961 -1.54369 Item Value Threshold Converged? Maximum Force 0.000127 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.007662 0.001800 NO RMS Displacement 0.003368 0.001200 NO Predicted change in Energy=-3.135916D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.267246 -0.979222 0.693673 2 6 0 -0.000349 -0.002114 1.101760 3 6 0 1.425643 0.002113 1.671777 4 1 0 1.900297 0.979223 1.560115 5 1 0 -0.743927 0.272764 1.851968 6 1 0 -0.094033 0.708497 0.276805 7 1 0 1.447198 -0.272761 2.727837 8 1 0 2.062176 -0.708498 1.138717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092021 0.000000 3 C 2.187597 1.535706 0.000000 4 H 3.047043 2.187594 1.092021 0.000000 5 H 1.770972 1.091457 2.193799 2.752487 0.000000 6 H 1.747049 1.092838 2.180446 2.386950 1.758797 7 H 2.752495 2.193803 1.091459 1.770971 2.421936 8 H 2.386956 2.180448 1.092838 1.747050 3.057092 6 7 8 6 H 0.000000 7 H 3.057094 0.000000 8 H 2.720295 1.758797 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.0315975 19.8081367 19.7711744 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1243011153 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.73D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000567 -0.000286 0.001418 Rot= 1.000000 0.000024 0.000000 -0.000060 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8561269215 A.U. after 6 cycles NFock= 6 Conv=0.45D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.001187095 -0.000916034 0.002969354 2 6 0.001187753 0.001391077 -0.002969556 3 6 0.001186559 -0.001391064 -0.002970169 4 1 -0.001186750 0.000915981 0.002969057 5 1 -0.000000796 0.000000474 -0.000000861 6 1 -0.000001278 0.000000661 0.000000946 7 1 0.000001422 -0.000000308 -0.000000181 8 1 0.000000186 -0.000000786 0.000001410 ------------------------------------------------------------------- Cartesian Forces: Max 0.002970169 RMS 0.001391299 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002629994 RMS 0.000774236 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 297 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.13D-06 DEPred=-3.14D-06 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 2.25D-02 DXNew= 5.0454D-01 6.7580D-02 Trust test= 9.98D-01 RLast= 2.25D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01220 0.05216 0.05329 0.05434 0.15944 Eigenvalues --- 0.16000 0.16000 0.16000 0.16065 0.16542 Eigenvalues --- 0.28253 0.34627 0.34636 0.34636 0.34636 Eigenvalues --- 0.34638 0.354921000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.21966156D-02 Quartic linear search produced a step of 0.00008. Iteration 1 RMS(Cart)= 0.00001283 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06362 0.00000 0.00000 0.00000 0.00000 2.06362 R2 2.90206 0.00000 -0.00000 0.00000 0.00000 2.90206 R3 2.06256 0.00000 0.00000 -0.00000 -0.00000 2.06256 R4 2.06517 -0.00000 0.00000 -0.00000 -0.00000 2.06516 R5 2.06362 0.00000 0.00000 0.00000 0.00000 2.06362 R6 2.06256 0.00000 0.00000 -0.00000 -0.00000 2.06256 R7 2.06516 -0.00000 0.00000 -0.00000 -0.00000 2.06516 A1 1.94778 -0.00001 -0.00000 0.00003 0.00003 1.94781 A2 1.89199 -0.00085 0.00000 -0.00001 -0.00001 1.89198 A3 1.85331 0.00090 -0.00000 -0.00000 -0.00000 1.85331 A4 1.95711 -0.00047 0.00000 0.00000 0.00000 1.95711 A5 1.93692 0.00047 -0.00000 -0.00000 -0.00000 1.93692 A6 1.87203 0.00000 0.00000 -0.00002 -0.00002 1.87201 A7 1.94777 -0.00001 -0.00000 0.00003 0.00003 1.94781 A8 1.95712 -0.00047 0.00000 0.00000 0.00000 1.95712 A9 1.93693 0.00047 -0.00000 -0.00000 -0.00000 1.93692 A10 1.89198 -0.00085 0.00000 -0.00001 -0.00001 1.89198 A11 1.85331 0.00090 -0.00000 -0.00000 -0.00000 1.85331 A12 1.87203 0.00000 0.00000 -0.00002 -0.00002 1.87201 D1 2.58308 0.00263 0.00000 0.00000 0.00000 2.58309 D2 -1.57354 0.00118 0.00000 0.00002 0.00002 -1.57353 D3 0.51970 0.00120 0.00000 -0.00001 -0.00001 0.51968 D4 -1.57354 0.00118 0.00000 0.00002 0.00002 -1.57352 D5 0.55302 -0.00027 0.00000 0.00003 0.00003 0.55305 D6 2.64626 -0.00025 0.00000 0.00000 0.00000 2.64626 D7 0.51970 0.00120 0.00000 -0.00001 -0.00001 0.51969 D8 2.64626 -0.00025 0.00000 0.00000 0.00000 2.64626 D9 -1.54369 -0.00024 0.00000 -0.00002 -0.00002 -1.54371 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000036 0.001800 YES RMS Displacement 0.000013 0.001200 YES Predicted change in Energy=-7.839169D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.092 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5357 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0915 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0928 -DE/DX = 0.0 ! ! R5 R(3,4) 1.092 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0915 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0928 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.5995 -DE/DX = 0.0 ! ! A2 A(1,2,5) 108.4029 -DE/DX = -0.0009 ! ! A3 A(1,2,6) 106.1869 -DE/DX = 0.0009 ! ! A4 A(3,2,5) 112.1343 -DE/DX = -0.0005 ! ! A5 A(3,2,6) 110.9776 -DE/DX = 0.0005 ! ! A6 A(5,2,6) 107.2593 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.5992 -DE/DX = 0.0 ! ! A8 A(2,3,7) 112.1346 -DE/DX = -0.0005 ! ! A9 A(2,3,8) 110.9778 -DE/DX = 0.0005 ! ! A10 A(4,3,7) 108.4027 -DE/DX = -0.0009 ! ! A11 A(4,3,8) 106.1871 -DE/DX = 0.0009 ! ! A12 A(7,3,8) 107.2593 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 147.9998 -DE/DX = 0.0026 ! ! D2 D(1,2,3,7) -90.1574 -DE/DX = 0.0012 ! ! D3 D(1,2,3,8) 29.7764 -DE/DX = 0.0012 ! ! D4 D(5,2,3,4) -90.1571 -DE/DX = 0.0012 ! ! D5 D(5,2,3,7) 31.6857 -DE/DX = -0.0003 ! ! D6 D(5,2,3,8) 151.6195 -DE/DX = -0.0003 ! ! D7 D(6,2,3,4) 29.7765 -DE/DX = 0.0012 ! ! D8 D(6,2,3,7) 151.6193 -DE/DX = -0.0003 ! ! D9 D(6,2,3,8) -88.447 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00084633 RMS(Int)= 0.00126492 Iteration 2 RMS(Cart)= 0.00000107 RMS(Int)= 0.00126492 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126492 Iteration 1 RMS(Cart)= 0.00049751 RMS(Int)= 0.00074348 Iteration 2 RMS(Cart)= 0.00029251 RMS(Int)= 0.00082866 Iteration 3 RMS(Cart)= 0.00017198 RMS(Int)= 0.00094363 Iteration 4 RMS(Cart)= 0.00010111 RMS(Int)= 0.00102637 Iteration 5 RMS(Cart)= 0.00005945 RMS(Int)= 0.00107898 Iteration 6 RMS(Cart)= 0.00003495 RMS(Int)= 0.00111108 Iteration 7 RMS(Cart)= 0.00002055 RMS(Int)= 0.00113031 Iteration 8 RMS(Cart)= 0.00001208 RMS(Int)= 0.00114173 Iteration 9 RMS(Cart)= 0.00000710 RMS(Int)= 0.00114849 Iteration 10 RMS(Cart)= 0.00000418 RMS(Int)= 0.00115248 Iteration 11 RMS(Cart)= 0.00000245 RMS(Int)= 0.00115482 Iteration 12 RMS(Cart)= 0.00000144 RMS(Int)= 0.00115621 Iteration 13 RMS(Cart)= 0.00000085 RMS(Int)= 0.00115702 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.268665 -0.979955 0.696154 2 6 0 0.000181 -0.001798 1.100432 3 6 0 1.426175 0.001796 1.670451 4 1 0 1.899616 0.979956 1.562891 5 1 0 -0.742104 0.273012 1.851945 6 1 0 -0.094983 0.708838 0.275668 7 1 0 1.445894 -0.273010 2.726564 8 1 0 2.063648 -0.708839 1.138548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092022 0.000000 3 C 2.187595 1.535706 0.000000 4 H 3.048594 2.187592 1.092022 0.000000 5 H 1.769160 1.091457 2.192699 2.749910 0.000000 6 H 1.748999 1.092838 2.181570 2.389325 1.758795 7 H 2.749918 2.192703 1.091459 1.769158 2.418766 8 H 2.389331 2.181572 1.092838 1.749000 3.056994 6 7 8 6 H 0.000000 7 H 3.056995 0.000000 8 H 2.722877 1.758795 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.0297078 19.8049409 19.7742678 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1241294149 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.73D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000557 0.000294 -0.001393 Rot= 1.000000 -0.000025 0.000000 0.000061 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8561794917 A.U. after 6 cycles NFock= 6 Conv=0.30D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.001059146 -0.000818322 0.002672244 2 6 0.001057375 0.001230309 -0.002601891 3 6 0.001027543 -0.001230304 -0.002613977 4 1 -0.001074631 0.000818268 0.002665628 5 1 -0.000025404 0.000167961 0.000005757 6 1 0.000059354 -0.000168635 -0.000062793 7 1 0.000014714 -0.000167788 0.000021592 8 1 0.000000196 0.000168509 -0.000086560 ------------------------------------------------------------------- Cartesian Forces: Max 0.002672244 RMS 0.001238206 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002336204 RMS 0.000690243 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 298 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01220 0.05233 0.05329 0.05418 0.15948 Eigenvalues --- 0.16000 0.16000 0.16000 0.16065 0.16541 Eigenvalues --- 0.28253 0.34627 0.34636 0.34636 0.34636 Eigenvalues --- 0.34638 0.354921000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.20671946D-06 EMin= 1.21988107D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00335249 RMS(Int)= 0.00000899 Iteration 2 RMS(Cart)= 0.00000820 RMS(Int)= 0.00000178 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000178 Iteration 1 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06362 0.00000 0.00000 0.00003 0.00003 2.06365 R2 2.90206 -0.00004 0.00000 -0.00035 -0.00035 2.90172 R3 2.06256 0.00006 0.00000 0.00003 0.00003 2.06258 R4 2.06517 -0.00007 0.00000 0.00003 0.00003 2.06519 R5 2.06362 0.00000 0.00000 0.00003 0.00003 2.06365 R6 2.06256 0.00006 0.00000 0.00003 0.00003 2.06259 R7 2.06516 -0.00007 0.00000 0.00003 0.00003 2.06519 A1 1.94777 -0.00002 0.00000 -0.00009 -0.00009 1.94768 A2 1.88915 -0.00072 0.00000 0.00294 0.00294 1.89209 A3 1.85629 0.00077 0.00000 -0.00287 -0.00288 1.85341 A4 1.95556 -0.00040 0.00000 0.00148 0.00148 1.95704 A5 1.93849 0.00039 0.00000 -0.00168 -0.00168 1.93681 A6 1.87203 0.00002 0.00000 0.00011 0.00011 1.87214 A7 1.94777 -0.00002 0.00000 -0.00009 -0.00009 1.94768 A8 1.95556 -0.00040 0.00000 0.00148 0.00148 1.95704 A9 1.93849 0.00039 0.00000 -0.00168 -0.00168 1.93681 A10 1.88915 -0.00072 0.00000 0.00294 0.00294 1.89208 A11 1.85629 0.00077 0.00000 -0.00287 -0.00288 1.85341 A12 1.87202 0.00002 0.00000 0.00011 0.00011 1.87214 D1 2.59181 0.00234 0.00000 0.00000 0.00000 2.59181 D2 -1.56961 0.00110 0.00000 0.00480 0.00480 -1.56481 D3 0.52366 0.00113 0.00000 0.00478 0.00478 0.52844 D4 -1.56960 0.00110 0.00000 0.00480 0.00480 -1.56480 D5 0.55217 -0.00013 0.00000 0.00959 0.00959 0.56176 D6 2.64543 -0.00011 0.00000 0.00958 0.00958 2.65501 D7 0.52366 0.00113 0.00000 0.00478 0.00478 0.52844 D8 2.64543 -0.00011 0.00000 0.00958 0.00958 2.65501 D9 -1.54450 -0.00008 0.00000 0.00957 0.00956 -1.53493 Item Value Threshold Converged? Maximum Force 0.000127 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.007626 0.001800 NO RMS Displacement 0.003353 0.001200 NO Predicted change in Energy=-3.116313D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.268674 -0.980462 0.697697 2 6 0 -0.000271 -0.002098 1.101812 3 6 0 1.425551 0.002097 1.671762 4 1 0 1.898558 0.980463 1.564015 5 1 0 -0.743356 0.277048 1.850955 6 1 0 -0.092655 0.705354 0.273981 7 1 0 1.447484 -0.277045 2.726709 8 1 0 2.063124 -0.705355 1.135721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092037 0.000000 3 C 2.187378 1.535522 0.000000 4 H 3.048381 2.187375 1.092037 0.000000 5 H 1.771061 1.091472 2.193596 2.748970 0.000000 6 H 1.747139 1.092853 2.180209 2.388473 1.758893 7 H 2.748979 2.193600 1.091474 1.771059 2.423581 8 H 2.388479 2.180211 1.092853 1.747140 3.058269 6 7 8 6 H 0.000000 7 H 3.058270 0.000000 8 H 2.716630 1.758893 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.0231670 19.8122537 19.7758344 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1264337138 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.73D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000565 -0.000280 0.001413 Rot= 1.000000 0.000023 0.000000 -0.000058 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8561826002 A.U. after 6 cycles NFock= 6 Conv=0.45D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.001188445 -0.000901946 0.002972616 2 6 0.001189088 0.001369609 -0.002972816 3 6 0.001187841 -0.001369598 -0.002973455 4 1 -0.001188023 0.000901897 0.002972356 5 1 -0.000000788 0.000000461 -0.000000858 6 1 -0.000001289 0.000000662 0.000000950 7 1 0.000001423 -0.000000310 -0.000000193 8 1 0.000000192 -0.000000777 0.000001401 ------------------------------------------------------------------- Cartesian Forces: Max 0.002973455 RMS 0.001390109 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002629597 RMS 0.000774146 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 298 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.11D-06 DEPred=-3.12D-06 R= 9.97D-01 TightC=F SS= 1.41D+00 RLast= 2.24D-02 DXNew= 5.0454D-01 6.7271D-02 Trust test= 9.97D-01 RLast= 2.24D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01223 0.05217 0.05330 0.05435 0.15944 Eigenvalues --- 0.16000 0.16000 0.16000 0.16065 0.16541 Eigenvalues --- 0.28253 0.34627 0.34636 0.34636 0.34636 Eigenvalues --- 0.34638 0.354911000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.22316264D-02 Quartic linear search produced a step of 0.00009. Iteration 1 RMS(Cart)= 0.00001279 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06365 0.00000 0.00000 0.00000 0.00000 2.06365 R2 2.90172 0.00000 -0.00000 0.00000 0.00000 2.90172 R3 2.06258 0.00000 0.00000 -0.00000 -0.00000 2.06258 R4 2.06519 -0.00000 0.00000 -0.00000 -0.00000 2.06519 R5 2.06365 0.00000 0.00000 0.00000 0.00000 2.06365 R6 2.06259 0.00000 0.00000 -0.00000 -0.00000 2.06259 R7 2.06519 -0.00000 0.00000 -0.00000 -0.00000 2.06519 A1 1.94768 -0.00001 -0.00000 0.00003 0.00003 1.94771 A2 1.89209 -0.00085 0.00000 -0.00001 -0.00001 1.89208 A3 1.85341 0.00090 -0.00000 -0.00000 -0.00000 1.85341 A4 1.95704 -0.00047 0.00000 0.00000 0.00000 1.95704 A5 1.93681 0.00047 -0.00000 -0.00000 -0.00000 1.93680 A6 1.87214 0.00000 0.00000 -0.00002 -0.00002 1.87212 A7 1.94768 -0.00001 -0.00000 0.00003 0.00003 1.94771 A8 1.95704 -0.00047 0.00000 0.00000 0.00000 1.95705 A9 1.93681 0.00047 -0.00000 -0.00000 -0.00000 1.93681 A10 1.89208 -0.00085 0.00000 -0.00001 -0.00001 1.89208 A11 1.85341 0.00090 -0.00000 -0.00000 -0.00000 1.85341 A12 1.87214 0.00000 0.00000 -0.00002 -0.00002 1.87212 D1 2.59181 0.00263 0.00000 0.00000 0.00000 2.59181 D2 -1.56481 0.00118 0.00000 0.00002 0.00002 -1.56479 D3 0.52844 0.00120 0.00000 -0.00001 -0.00001 0.52843 D4 -1.56480 0.00118 0.00000 0.00002 0.00002 -1.56479 D5 0.56176 -0.00027 0.00000 0.00003 0.00003 0.56179 D6 2.65501 -0.00025 0.00000 0.00000 0.00000 2.65501 D7 0.52844 0.00120 0.00000 -0.00001 -0.00001 0.52843 D8 2.65501 -0.00025 0.00000 0.00000 0.00000 2.65501 D9 -1.53493 -0.00024 0.00000 -0.00002 -0.00002 -1.53495 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000036 0.001800 YES RMS Displacement 0.000013 0.001200 YES Predicted change in Energy=-7.841591D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.092 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5355 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0915 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0929 -DE/DX = 0.0 ! ! R5 R(3,4) 1.092 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0915 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0929 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.594 -DE/DX = 0.0 ! ! A2 A(1,2,5) 108.4085 -DE/DX = -0.0009 ! ! A3 A(1,2,6) 106.1926 -DE/DX = 0.0009 ! ! A4 A(3,2,5) 112.1302 -DE/DX = -0.0005 ! ! A5 A(3,2,6) 110.9708 -DE/DX = 0.0005 ! ! A6 A(5,2,6) 107.2657 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.5937 -DE/DX = 0.0 ! ! A8 A(2,3,7) 112.1304 -DE/DX = -0.0005 ! ! A9 A(2,3,8) 110.9709 -DE/DX = 0.0005 ! ! A10 A(4,3,7) 108.4083 -DE/DX = -0.0009 ! ! A11 A(4,3,8) 106.1927 -DE/DX = 0.0009 ! ! A12 A(7,3,8) 107.2656 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 148.4998 -DE/DX = 0.0026 ! ! D2 D(1,2,3,7) -89.657 -DE/DX = 0.0012 ! ! D3 D(1,2,3,8) 30.2773 -DE/DX = 0.0012 ! ! D4 D(5,2,3,4) -89.6567 -DE/DX = 0.0012 ! ! D5 D(5,2,3,7) 32.1865 -DE/DX = -0.0003 ! ! D6 D(5,2,3,8) 152.1208 -DE/DX = -0.0003 ! ! D7 D(6,2,3,4) 30.2774 -DE/DX = 0.0012 ! ! D8 D(6,2,3,7) 152.1206 -DE/DX = -0.0003 ! ! D9 D(6,2,3,8) -87.9451 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00084670 RMS(Int)= 0.00126495 Iteration 2 RMS(Cart)= 0.00000107 RMS(Int)= 0.00126495 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126495 Iteration 1 RMS(Cart)= 0.00049775 RMS(Int)= 0.00074353 Iteration 2 RMS(Cart)= 0.00029267 RMS(Int)= 0.00082872 Iteration 3 RMS(Cart)= 0.00017208 RMS(Int)= 0.00094370 Iteration 4 RMS(Cart)= 0.00010118 RMS(Int)= 0.00102646 Iteration 5 RMS(Cart)= 0.00005949 RMS(Int)= 0.00107908 Iteration 6 RMS(Cart)= 0.00003498 RMS(Int)= 0.00111118 Iteration 7 RMS(Cart)= 0.00002056 RMS(Int)= 0.00113042 Iteration 8 RMS(Cart)= 0.00001209 RMS(Int)= 0.00114185 Iteration 9 RMS(Cart)= 0.00000711 RMS(Int)= 0.00114861 Iteration 10 RMS(Cart)= 0.00000418 RMS(Int)= 0.00115260 Iteration 11 RMS(Cart)= 0.00000246 RMS(Int)= 0.00115495 Iteration 12 RMS(Cart)= 0.00000144 RMS(Int)= 0.00115633 Iteration 13 RMS(Cart)= 0.00000085 RMS(Int)= 0.00115715 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.270089 -0.981184 0.700183 2 6 0 0.000259 -0.001787 1.100483 3 6 0 1.426083 0.001786 1.670434 4 1 0 1.897869 0.981185 1.566792 5 1 0 -0.741533 0.277291 1.850931 6 1 0 -0.093610 0.705690 0.272840 7 1 0 1.446180 -0.277289 2.725435 8 1 0 2.064603 -0.705691 1.135553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092038 0.000000 3 C 2.187376 1.535522 0.000000 4 H 3.049909 2.187373 1.092038 0.000000 5 H 1.769248 1.091472 2.192496 2.746388 0.000000 6 H 1.749089 1.092853 2.181334 2.390857 1.758892 7 H 2.746396 2.192500 1.091474 1.769247 2.420414 8 H 2.390864 2.181336 1.092853 1.749090 3.058172 6 7 8 6 H 0.000000 7 H 3.058174 0.000000 8 H 2.719220 1.758892 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.0212722 19.8090996 19.7788840 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1262610801 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.73D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000558 0.000290 -0.001395 Rot= 1.000000 -0.000024 0.000000 0.000060 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8562351662 A.U. after 6 cycles NFock= 6 Conv=0.30D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.001060206 -0.000805571 0.002674988 2 6 0.001058654 0.001211665 -0.002604966 3 6 0.001028738 -0.001211658 -0.002617091 4 1 -0.001075758 0.000805520 0.002668352 5 1 -0.000024993 0.000167931 0.000005263 6 1 0.000058721 -0.000168801 -0.000061954 7 1 0.000014766 -0.000167773 0.000020942 8 1 0.000000078 0.000168686 -0.000085534 ------------------------------------------------------------------- Cartesian Forces: Max 0.002674988 RMS 0.001237172 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002335852 RMS 0.000690157 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 299 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01223 0.05234 0.05330 0.05419 0.15948 Eigenvalues --- 0.16000 0.16000 0.16000 0.16065 0.16541 Eigenvalues --- 0.28253 0.34627 0.34636 0.34636 0.34636 Eigenvalues --- 0.34638 0.354911000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.16781240D-06 EMin= 1.22338174D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00333800 RMS(Int)= 0.00000892 Iteration 2 RMS(Cart)= 0.00000813 RMS(Int)= 0.00000176 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000176 Iteration 1 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06365 0.00000 0.00000 0.00003 0.00003 2.06368 R2 2.90172 -0.00004 0.00000 -0.00035 -0.00035 2.90137 R3 2.06258 0.00006 0.00000 0.00003 0.00003 2.06261 R4 2.06519 -0.00007 0.00000 0.00003 0.00003 2.06522 R5 2.06365 0.00000 0.00000 0.00003 0.00003 2.06368 R6 2.06259 0.00006 0.00000 0.00003 0.00003 2.06262 R7 2.06519 -0.00007 0.00000 0.00003 0.00003 2.06522 A1 1.94768 -0.00002 0.00000 -0.00009 -0.00009 1.94759 A2 1.88925 -0.00072 0.00000 0.00293 0.00292 1.89217 A3 1.85639 0.00077 0.00000 -0.00286 -0.00286 1.85352 A4 1.95549 -0.00040 0.00000 0.00148 0.00147 1.95696 A5 1.93837 0.00039 0.00000 -0.00168 -0.00168 1.93669 A6 1.87214 0.00002 0.00000 0.00011 0.00011 1.87225 A7 1.94767 -0.00002 0.00000 -0.00009 -0.00009 1.94758 A8 1.95549 -0.00040 0.00000 0.00148 0.00147 1.95697 A9 1.93837 0.00039 0.00000 -0.00168 -0.00168 1.93670 A10 1.88925 -0.00072 0.00000 0.00293 0.00292 1.89217 A11 1.85639 0.00077 0.00000 -0.00286 -0.00286 1.85352 A12 1.87214 0.00002 0.00000 0.00011 0.00011 1.87225 D1 2.60054 0.00234 0.00000 0.00000 0.00000 2.60054 D2 -1.56087 0.00110 0.00000 0.00477 0.00478 -1.55610 D3 0.53240 0.00113 0.00000 0.00476 0.00476 0.53716 D4 -1.56087 0.00110 0.00000 0.00477 0.00478 -1.55609 D5 0.56091 -0.00013 0.00000 0.00955 0.00955 0.57045 D6 2.65418 -0.00011 0.00000 0.00954 0.00953 2.66371 D7 0.53240 0.00113 0.00000 0.00476 0.00476 0.53716 D8 2.65418 -0.00011 0.00000 0.00954 0.00953 2.66371 D9 -1.53574 -0.00008 0.00000 0.00952 0.00952 -1.52621 Item Value Threshold Converged? Maximum Force 0.000127 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.007591 0.001800 NO RMS Displacement 0.003339 0.001200 NO Predicted change in Energy=-3.096858D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.270104 -0.981681 0.701719 2 6 0 -0.000191 -0.002081 1.101859 3 6 0 1.425461 0.002079 1.671740 4 1 0 1.896821 0.981681 1.567914 5 1 0 -0.742773 0.281308 1.849928 6 1 0 -0.091292 0.702213 0.271177 7 1 0 1.447769 -0.281306 2.725564 8 1 0 2.064070 -0.702213 1.132750 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092053 0.000000 3 C 2.187159 1.535339 0.000000 4 H 3.049696 2.187156 1.092053 0.000000 5 H 1.771141 1.091488 2.193389 2.745453 0.000000 6 H 1.747237 1.092868 2.179978 2.390026 1.758989 7 H 2.745462 2.193393 1.091489 1.771140 2.425232 8 H 2.390033 2.179980 1.092868 1.747238 3.059416 6 7 8 6 H 0.000000 7 H 3.059417 0.000000 8 H 2.712989 1.758989 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.0147505 19.8163434 19.7804933 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1285584815 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.73D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000563 -0.000274 0.001408 Rot= 1.000000 0.000023 0.000000 -0.000057 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8562382553 A.U. after 6 cycles NFock= 6 Conv=0.44D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.001188955 -0.000887234 0.002973774 2 6 0.001189584 0.001347194 -0.002973971 3 6 0.001188280 -0.001347183 -0.002974638 4 1 -0.001188454 0.000887189 0.002973551 5 1 -0.000000778 0.000000449 -0.000000855 6 1 -0.000001298 0.000000663 0.000000953 7 1 0.000001424 -0.000000310 -0.000000205 8 1 0.000000198 -0.000000768 0.000001392 ------------------------------------------------------------------- Cartesian Forces: Max 0.002974638 RMS 0.001387978 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002627391 RMS 0.000773524 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 299 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.09D-06 DEPred=-3.10D-06 R= 9.97D-01 TightC=F SS= 1.41D+00 RLast= 2.23D-02 DXNew= 5.0454D-01 6.6963D-02 Trust test= 9.97D-01 RLast= 2.23D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01227 0.05218 0.05331 0.05436 0.15944 Eigenvalues --- 0.16000 0.16000 0.16000 0.16065 0.16541 Eigenvalues --- 0.28253 0.34627 0.34636 0.34636 0.34636 Eigenvalues --- 0.34638 0.354901000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.22667448D-02 Quartic linear search produced a step of 0.00009. Iteration 1 RMS(Cart)= 0.00001275 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06368 0.00000 0.00000 0.00000 0.00000 2.06368 R2 2.90137 0.00000 -0.00000 0.00000 0.00000 2.90137 R3 2.06261 0.00000 0.00000 -0.00000 -0.00000 2.06261 R4 2.06522 -0.00000 0.00000 -0.00000 -0.00000 2.06522 R5 2.06368 0.00000 0.00000 0.00000 0.00000 2.06368 R6 2.06262 -0.00000 0.00000 -0.00000 -0.00000 2.06262 R7 2.06522 -0.00000 0.00000 -0.00000 -0.00000 2.06522 A1 1.94759 -0.00001 -0.00000 0.00003 0.00003 1.94762 A2 1.89217 -0.00085 0.00000 -0.00001 -0.00001 1.89217 A3 1.85352 0.00090 -0.00000 -0.00000 -0.00000 1.85352 A4 1.95696 -0.00047 0.00000 0.00000 0.00000 1.95696 A5 1.93669 0.00047 -0.00000 -0.00000 -0.00000 1.93669 A6 1.87225 0.00000 0.00000 -0.00002 -0.00002 1.87223 A7 1.94758 -0.00001 -0.00000 0.00003 0.00003 1.94761 A8 1.95697 -0.00047 0.00000 0.00000 0.00000 1.95697 A9 1.93670 0.00047 -0.00000 -0.00000 -0.00000 1.93669 A10 1.89217 -0.00085 0.00000 -0.00001 -0.00001 1.89216 A11 1.85352 0.00090 -0.00000 -0.00000 -0.00000 1.85352 A12 1.87225 0.00000 0.00000 -0.00002 -0.00002 1.87223 D1 2.60054 0.00263 0.00000 0.00000 0.00000 2.60054 D2 -1.55610 0.00118 0.00000 0.00002 0.00002 -1.55608 D3 0.53716 0.00120 0.00000 -0.00001 -0.00001 0.53715 D4 -1.55609 0.00118 0.00000 0.00002 0.00002 -1.55608 D5 0.57045 -0.00027 0.00000 0.00003 0.00003 0.57049 D6 2.66371 -0.00025 0.00000 0.00000 0.00000 2.66372 D7 0.53716 0.00120 0.00000 -0.00001 -0.00001 0.53715 D8 2.66371 -0.00025 0.00000 0.00000 0.00000 2.66372 D9 -1.52621 -0.00024 0.00000 -0.00002 -0.00002 -1.52624 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000036 0.001800 YES RMS Displacement 0.000013 0.001200 YES Predicted change in Energy=-7.838822D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0921 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5353 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0915 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0929 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0921 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0915 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0929 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.5884 -DE/DX = 0.0 ! ! A2 A(1,2,5) 108.4135 -DE/DX = -0.0009 ! ! A3 A(1,2,6) 106.199 -DE/DX = 0.0009 ! ! A4 A(3,2,5) 112.1257 -DE/DX = -0.0005 ! ! A5 A(3,2,6) 110.9644 -DE/DX = 0.0005 ! ! A6 A(5,2,6) 107.2721 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.5882 -DE/DX = 0.0 ! ! A8 A(2,3,7) 112.1259 -DE/DX = -0.0005 ! ! A9 A(2,3,8) 110.9645 -DE/DX = 0.0005 ! ! A10 A(4,3,7) 108.4132 -DE/DX = -0.0009 ! ! A11 A(4,3,8) 106.1991 -DE/DX = 0.0009 ! ! A12 A(7,3,8) 107.272 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 148.9998 -DE/DX = 0.0026 ! ! D2 D(1,2,3,7) -89.1579 -DE/DX = 0.0012 ! ! D3 D(1,2,3,8) 30.777 -DE/DX = 0.0012 ! ! D4 D(5,2,3,4) -89.1576 -DE/DX = 0.0012 ! ! D5 D(5,2,3,7) 32.6846 -DE/DX = -0.0003 ! ! D6 D(5,2,3,8) 152.6196 -DE/DX = -0.0003 ! ! D7 D(6,2,3,4) 30.7772 -DE/DX = 0.0012 ! ! D8 D(6,2,3,7) 152.6194 -DE/DX = -0.0003 ! ! D9 D(6,2,3,8) -87.4456 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00084706 RMS(Int)= 0.00126498 Iteration 2 RMS(Cart)= 0.00000107 RMS(Int)= 0.00126498 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126498 Iteration 1 RMS(Cart)= 0.00049799 RMS(Int)= 0.00074359 Iteration 2 RMS(Cart)= 0.00029282 RMS(Int)= 0.00082878 Iteration 3 RMS(Cart)= 0.00017218 RMS(Int)= 0.00094378 Iteration 4 RMS(Cart)= 0.00010124 RMS(Int)= 0.00102655 Iteration 5 RMS(Cart)= 0.00005953 RMS(Int)= 0.00107918 Iteration 6 RMS(Cart)= 0.00003500 RMS(Int)= 0.00111129 Iteration 7 RMS(Cart)= 0.00002058 RMS(Int)= 0.00113054 Iteration 8 RMS(Cart)= 0.00001210 RMS(Int)= 0.00114197 Iteration 9 RMS(Cart)= 0.00000711 RMS(Int)= 0.00114873 Iteration 10 RMS(Cart)= 0.00000418 RMS(Int)= 0.00115272 Iteration 11 RMS(Cart)= 0.00000246 RMS(Int)= 0.00115507 Iteration 12 RMS(Cart)= 0.00000145 RMS(Int)= 0.00115646 Iteration 13 RMS(Cart)= 0.00000085 RMS(Int)= 0.00115727 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.271515 -0.982392 0.704211 2 6 0 0.000340 -0.001774 1.100528 3 6 0 1.425993 0.001773 1.670410 4 1 0 1.896126 0.982393 1.570692 5 1 0 -0.740950 0.281548 1.849904 6 1 0 -0.092253 0.702545 0.270033 7 1 0 1.446465 -0.281545 2.724289 8 1 0 2.065554 -0.702545 1.132584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092054 0.000000 3 C 2.187157 1.535339 0.000000 4 H 3.051202 2.187154 1.092054 0.000000 5 H 1.769328 1.091488 2.192290 2.742865 0.000000 6 H 1.749187 1.092868 2.181103 2.392421 1.758988 7 H 2.742874 2.192294 1.091489 1.769327 2.422067 8 H 2.392427 2.181105 1.092868 1.749189 3.059322 6 7 8 6 H 0.000000 7 H 3.059323 0.000000 8 H 2.715585 1.758988 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.0128521 19.8132313 19.7834988 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1283850557 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.73D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000558 0.000285 -0.001397 Rot= 1.000000 -0.000024 0.000000 0.000060 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8562907788 A.U. after 6 cycles NFock= 6 Conv=0.30D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.001060437 -0.000792205 0.002675630 2 6 0.001059085 0.001192059 -0.002605946 3 6 0.001029103 -0.001192050 -0.002618103 4 1 -0.001076036 0.000792157 0.002668981 5 1 -0.000024587 0.000167903 0.000004768 6 1 0.000058091 -0.000168959 -0.000061117 7 1 0.000014821 -0.000167758 0.000020296 8 1 -0.000000040 0.000168854 -0.000084510 ------------------------------------------------------------------- Cartesian Forces: Max 0.002675630 RMS 0.001235195 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002333690 RMS 0.000689539 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 300 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01227 0.05235 0.05331 0.05420 0.15948 Eigenvalues --- 0.16000 0.16000 0.16000 0.16065 0.16541 Eigenvalues --- 0.28253 0.34627 0.34636 0.34636 0.34636 Eigenvalues --- 0.34638 0.354901000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.12924595D-06 EMin= 1.22689305D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00332358 RMS(Int)= 0.00000884 Iteration 2 RMS(Cart)= 0.00000805 RMS(Int)= 0.00000174 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000174 Iteration 1 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06368 0.00000 0.00000 0.00003 0.00003 2.06371 R2 2.90137 -0.00004 0.00000 -0.00035 -0.00035 2.90103 R3 2.06261 0.00006 0.00000 0.00003 0.00003 2.06264 R4 2.06522 -0.00007 0.00000 0.00003 0.00003 2.06525 R5 2.06368 0.00000 0.00000 0.00003 0.00003 2.06371 R6 2.06262 0.00006 0.00000 0.00003 0.00003 2.06265 R7 2.06522 -0.00007 0.00000 0.00003 0.00003 2.06525 A1 1.94758 -0.00002 0.00000 -0.00009 -0.00009 1.94749 A2 1.88933 -0.00072 0.00000 0.00291 0.00291 1.89224 A3 1.85650 0.00077 0.00000 -0.00285 -0.00285 1.85365 A4 1.95541 -0.00040 0.00000 0.00147 0.00147 1.95688 A5 1.93826 0.00039 0.00000 -0.00167 -0.00167 1.93659 A6 1.87225 0.00001 0.00000 0.00011 0.00011 1.87236 A7 1.94758 -0.00002 0.00000 -0.00009 -0.00009 1.94748 A8 1.95541 -0.00040 0.00000 0.00147 0.00147 1.95688 A9 1.93826 0.00039 0.00000 -0.00167 -0.00167 1.93659 A10 1.88933 -0.00072 0.00000 0.00291 0.00291 1.89224 A11 1.85650 0.00077 0.00000 -0.00285 -0.00285 1.85365 A12 1.87225 0.00001 0.00000 0.00011 0.00011 1.87236 D1 2.60926 0.00233 0.00000 0.00000 0.00000 2.60926 D2 -1.55216 0.00110 0.00000 0.00475 0.00475 -1.54741 D3 0.54112 0.00113 0.00000 0.00474 0.00474 0.54586 D4 -1.55216 0.00110 0.00000 0.00475 0.00475 -1.54741 D5 0.56960 -0.00013 0.00000 0.00950 0.00950 0.57910 D6 2.66289 -0.00011 0.00000 0.00949 0.00949 2.67238 D7 0.54112 0.00113 0.00000 0.00474 0.00474 0.54586 D8 2.66288 -0.00011 0.00000 0.00949 0.00949 2.67237 D9 -1.52702 -0.00008 0.00000 0.00948 0.00948 -1.51754 Item Value Threshold Converged? Maximum Force 0.000127 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.007555 0.001800 NO RMS Displacement 0.003324 0.001200 NO Predicted change in Energy=-3.077566D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.271535 -0.982878 0.705739 2 6 0 -0.000109 -0.002061 1.101898 3 6 0 1.425374 0.002060 1.671712 4 1 0 1.895087 0.982879 1.571813 5 1 0 -0.742178 0.285546 1.848890 6 1 0 -0.089944 0.699073 0.268393 7 1 0 1.448054 -0.285543 2.724401 8 1 0 2.065012 -0.699074 1.129805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092070 0.000000 3 C 2.186940 1.535156 0.000000 4 H 3.050990 2.186937 1.092070 0.000000 5 H 1.771213 1.091504 2.193179 2.741935 0.000000 6 H 1.747343 1.092882 2.179753 2.391610 1.759086 7 H 2.741944 2.193183 1.091505 1.771212 2.426886 8 H 2.391617 2.179755 1.092882 1.747345 3.060535 6 7 8 6 H 0.000000 7 H 3.060536 0.000000 8 H 2.709370 1.759086 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.0063538 19.8204036 19.7851476 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1306740284 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.73D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000561 -0.000267 0.001403 Rot= 1.000000 0.000022 0.000000 -0.000056 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8562938486 A.U. after 6 cycles NFock= 6 Conv=0.44D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.001188630 -0.000871933 0.002972838 2 6 0.001189245 0.001323883 -0.002973031 3 6 0.001187880 -0.001323873 -0.002973728 4 1 -0.001188047 0.000871892 0.002972653 5 1 -0.000000769 0.000000438 -0.000000852 6 1 -0.000001306 0.000000662 0.000000954 7 1 0.000001423 -0.000000309 -0.000000215 8 1 0.000000204 -0.000000759 0.000001382 ------------------------------------------------------------------- Cartesian Forces: Max 0.002973728 RMS 0.001384916 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002623392 RMS 0.000772374 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 300 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.07D-06 DEPred=-3.08D-06 R= 9.97D-01 TightC=F SS= 1.41D+00 RLast= 2.22D-02 DXNew= 5.0454D-01 6.6657D-02 Trust test= 9.97D-01 RLast= 2.22D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01230 0.05219 0.05332 0.05437 0.15944 Eigenvalues --- 0.16000 0.16000 0.16000 0.16065 0.16541 Eigenvalues --- 0.28253 0.34627 0.34636 0.34636 0.34636 Eigenvalues --- 0.34638 0.354891000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.23019426D-02 Quartic linear search produced a step of 0.00010. Iteration 1 RMS(Cart)= 0.00001270 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06371 0.00000 0.00000 0.00000 0.00000 2.06371 R2 2.90103 0.00000 -0.00000 0.00000 0.00000 2.90103 R3 2.06264 -0.00000 0.00000 -0.00000 -0.00000 2.06264 R4 2.06525 -0.00000 0.00000 -0.00000 -0.00000 2.06525 R5 2.06371 0.00000 0.00000 0.00000 0.00000 2.06371 R6 2.06265 -0.00000 0.00000 -0.00000 -0.00000 2.06265 R7 2.06525 -0.00000 0.00000 -0.00000 -0.00000 2.06525 A1 1.94749 -0.00001 -0.00000 0.00003 0.00003 1.94752 A2 1.89224 -0.00085 0.00000 -0.00001 -0.00001 1.89224 A3 1.85365 0.00090 -0.00000 -0.00000 -0.00000 1.85364 A4 1.95688 -0.00047 0.00000 0.00000 0.00000 1.95688 A5 1.93659 0.00047 -0.00000 -0.00000 -0.00000 1.93659 A6 1.87236 0.00000 0.00000 -0.00002 -0.00002 1.87234 A7 1.94748 -0.00001 -0.00000 0.00003 0.00003 1.94751 A8 1.95688 -0.00047 0.00000 0.00000 0.00000 1.95688 A9 1.93659 0.00047 -0.00000 -0.00000 -0.00000 1.93659 A10 1.89224 -0.00085 0.00000 -0.00001 -0.00001 1.89223 A11 1.85365 0.00090 -0.00000 -0.00000 -0.00000 1.85364 A12 1.87236 0.00000 0.00000 -0.00002 -0.00002 1.87234 D1 2.60926 0.00262 0.00000 0.00000 0.00000 2.60927 D2 -1.54741 0.00118 0.00000 0.00002 0.00002 -1.54739 D3 0.54586 0.00119 0.00000 -0.00001 -0.00001 0.54585 D4 -1.54741 0.00118 0.00000 0.00002 0.00002 -1.54739 D5 0.57910 -0.00027 0.00000 0.00003 0.00003 0.57914 D6 2.67238 -0.00025 0.00000 0.00000 0.00000 2.67238 D7 0.54586 0.00119 0.00000 -0.00001 -0.00001 0.54585 D8 2.67237 -0.00025 0.00000 0.00000 0.00000 2.67238 D9 -1.51754 -0.00024 0.00000 -0.00002 -0.00002 -1.51756 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000036 0.001800 YES RMS Displacement 0.000013 0.001200 YES Predicted change in Energy=-7.830893D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0921 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5352 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0915 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0929 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0921 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0915 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0929 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.5828 -DE/DX = 0.0 ! ! A2 A(1,2,5) 108.4176 -DE/DX = -0.0009 ! ! A3 A(1,2,6) 106.2062 -DE/DX = 0.0009 ! ! A4 A(3,2,5) 112.1208 -DE/DX = -0.0005 ! ! A5 A(3,2,6) 110.9584 -DE/DX = 0.0005 ! ! A6 A(5,2,6) 107.2785 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.5826 -DE/DX = 0.0 ! ! A8 A(2,3,7) 112.121 -DE/DX = -0.0005 ! ! A9 A(2,3,8) 110.9586 -DE/DX = 0.0005 ! ! A10 A(4,3,7) 108.4173 -DE/DX = -0.0009 ! ! A11 A(4,3,8) 106.2063 -DE/DX = 0.0009 ! ! A12 A(7,3,8) 107.2784 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 149.4998 -DE/DX = 0.0026 ! ! D2 D(1,2,3,7) -88.6601 -DE/DX = 0.0012 ! ! D3 D(1,2,3,8) 31.2756 -DE/DX = 0.0012 ! ! D4 D(5,2,3,4) -88.6598 -DE/DX = 0.0012 ! ! D5 D(5,2,3,7) 33.1802 -DE/DX = -0.0003 ! ! D6 D(5,2,3,8) 153.1159 -DE/DX = -0.0003 ! ! D7 D(6,2,3,4) 31.2757 -DE/DX = 0.0012 ! ! D8 D(6,2,3,7) 153.1157 -DE/DX = -0.0003 ! ! D9 D(6,2,3,8) -86.9486 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00084742 RMS(Int)= 0.00126501 Iteration 2 RMS(Cart)= 0.00000107 RMS(Int)= 0.00126501 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126501 Iteration 1 RMS(Cart)= 0.00049822 RMS(Int)= 0.00074365 Iteration 2 RMS(Cart)= 0.00029297 RMS(Int)= 0.00082884 Iteration 3 RMS(Cart)= 0.00017227 RMS(Int)= 0.00094385 Iteration 4 RMS(Cart)= 0.00010130 RMS(Int)= 0.00102663 Iteration 5 RMS(Cart)= 0.00005957 RMS(Int)= 0.00107928 Iteration 6 RMS(Cart)= 0.00003503 RMS(Int)= 0.00111140 Iteration 7 RMS(Cart)= 0.00002060 RMS(Int)= 0.00113065 Iteration 8 RMS(Cart)= 0.00001211 RMS(Int)= 0.00114209 Iteration 9 RMS(Cart)= 0.00000712 RMS(Int)= 0.00114886 Iteration 10 RMS(Cart)= 0.00000419 RMS(Int)= 0.00115285 Iteration 11 RMS(Cart)= 0.00000246 RMS(Int)= 0.00115520 Iteration 12 RMS(Cart)= 0.00000145 RMS(Int)= 0.00115658 Iteration 13 RMS(Cart)= 0.00000085 RMS(Int)= 0.00115740 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.272942 -0.983579 0.708237 2 6 0 0.000423 -0.001760 1.100566 3 6 0 1.425907 0.001759 1.670381 4 1 0 1.894384 0.983579 1.574593 5 1 0 -0.740354 0.285781 1.848864 6 1 0 -0.090910 0.699401 0.267246 7 1 0 1.446751 -0.285778 2.723126 8 1 0 2.066503 -0.699401 1.129639 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092071 0.000000 3 C 2.186938 1.535157 0.000000 4 H 3.052472 2.186935 1.092071 0.000000 5 H 1.769400 1.091504 2.192079 2.739342 0.000000 6 H 1.749294 1.092882 2.180877 2.394015 1.759084 7 H 2.739351 2.192083 1.091505 1.769399 2.423724 8 H 2.394021 2.180880 1.092882 1.749295 3.060444 6 7 8 6 H 0.000000 7 H 3.060445 0.000000 8 H 2.711973 1.759084 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.0044532 19.8173339 19.7881089 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1304999466 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.73D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000559 0.000280 -0.001398 Rot= 1.000000 -0.000023 0.000000 0.000059 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8563462916 A.U. after 6 cycles NFock= 6 Conv=0.30D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.001059842 -0.000778260 0.002674181 2 6 0.001058673 0.001171542 -0.002604840 3 6 0.001028640 -0.001171532 -0.002617022 4 1 -0.001075469 0.000778213 0.002667525 5 1 -0.000024185 0.000167878 0.000004273 6 1 0.000057462 -0.000169111 -0.000060284 7 1 0.000014878 -0.000167745 0.000019654 8 1 -0.000000156 0.000169014 -0.000083487 ------------------------------------------------------------------- Cartesian Forces: Max 0.002674181 RMS 0.001232285 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002329735 RMS 0.000688396 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 301 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01230 0.05236 0.05332 0.05421 0.15948 Eigenvalues --- 0.16000 0.16000 0.16000 0.16065 0.16541 Eigenvalues --- 0.28253 0.34627 0.34636 0.34636 0.34636 Eigenvalues --- 0.34638 0.354891000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.09104403D-06 EMin= 1.23041218D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00330924 RMS(Int)= 0.00000876 Iteration 2 RMS(Cart)= 0.00000798 RMS(Int)= 0.00000173 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000173 Iteration 1 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000072 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06371 0.00000 0.00000 0.00003 0.00003 2.06374 R2 2.90103 -0.00004 0.00000 -0.00034 -0.00034 2.90068 R3 2.06264 0.00006 0.00000 0.00003 0.00003 2.06267 R4 2.06525 -0.00007 0.00000 0.00003 0.00003 2.06527 R5 2.06371 0.00000 0.00000 0.00003 0.00003 2.06374 R6 2.06265 0.00006 0.00000 0.00003 0.00003 2.06268 R7 2.06525 -0.00007 0.00000 0.00003 0.00003 2.06527 A1 1.94748 -0.00002 0.00000 -0.00009 -0.00009 1.94739 A2 1.88941 -0.00072 0.00000 0.00290 0.00290 1.89230 A3 1.85662 0.00076 0.00000 -0.00283 -0.00284 1.85379 A4 1.95532 -0.00040 0.00000 0.00146 0.00146 1.95678 A5 1.93815 0.00039 0.00000 -0.00166 -0.00166 1.93649 A6 1.87236 0.00001 0.00000 0.00011 0.00011 1.87247 A7 1.94748 -0.00002 0.00000 -0.00009 -0.00009 1.94739 A8 1.95533 -0.00040 0.00000 0.00146 0.00146 1.95679 A9 1.93816 0.00039 0.00000 -0.00166 -0.00166 1.93650 A10 1.88940 -0.00072 0.00000 0.00290 0.00290 1.89230 A11 1.85663 0.00076 0.00000 -0.00284 -0.00284 1.85379 A12 1.87236 0.00001 0.00000 0.00011 0.00011 1.87247 D1 2.61799 0.00233 0.00000 0.00000 0.00000 2.61799 D2 -1.54348 0.00110 0.00000 0.00473 0.00473 -1.53874 D3 0.54982 0.00112 0.00000 0.00472 0.00472 0.55454 D4 -1.54347 0.00110 0.00000 0.00473 0.00473 -1.53874 D5 0.57825 -0.00013 0.00000 0.00946 0.00946 0.58771 D6 2.67155 -0.00011 0.00000 0.00945 0.00945 2.68100 D7 0.54982 0.00112 0.00000 0.00472 0.00472 0.55454 D8 2.67155 -0.00011 0.00000 0.00945 0.00945 2.68099 D9 -1.51834 -0.00008 0.00000 0.00944 0.00944 -1.50891 Item Value Threshold Converged? Maximum Force 0.000126 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.007520 0.001800 NO RMS Displacement 0.003310 0.001200 NO Predicted change in Energy=-3.058447D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.272968 -0.984055 0.709757 2 6 0 -0.000025 -0.002041 1.101931 3 6 0 1.425290 0.002039 1.671678 4 1 0 1.893355 0.984056 1.575712 5 1 0 -0.741570 0.289760 1.847839 6 1 0 -0.088612 0.695936 0.265629 7 1 0 1.448338 -0.289757 2.723221 8 1 0 2.065953 -0.695937 1.126884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092086 0.000000 3 C 2.186722 1.534975 0.000000 4 H 3.052261 2.186719 1.092086 0.000000 5 H 1.771277 1.091520 2.192965 2.738417 0.000000 6 H 1.747458 1.092896 2.179533 2.393225 1.759182 7 H 2.738427 2.192970 1.091521 1.771276 2.428545 8 H 2.393231 2.179536 1.092895 1.747459 3.061626 6 7 8 6 H 0.000000 7 H 3.061628 0.000000 8 H 2.705775 1.759182 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.9979823 19.8244321 19.7897938 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1327789893 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.73D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000559 -0.000261 0.001398 Rot= 1.000000 0.000022 0.000000 -0.000055 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8563493424 A.U. after 6 cycles NFock= 6 Conv=0.44D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.001187473 -0.000856077 0.002969820 2 6 0.001188075 0.001299728 -0.002970007 3 6 0.001186645 -0.001299719 -0.002970736 4 1 -0.001186806 0.000856039 0.002969671 5 1 -0.000000759 0.000000427 -0.000000849 6 1 -0.000001313 0.000000660 0.000000953 7 1 0.000001421 -0.000000307 -0.000000226 8 1 0.000000209 -0.000000750 0.000001373 ------------------------------------------------------------------- Cartesian Forces: Max 0.002970736 RMS 0.001380934 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002617616 RMS 0.000770701 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 301 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.05D-06 DEPred=-3.06D-06 R= 9.97D-01 TightC=F SS= 1.41D+00 RLast= 2.21D-02 DXNew= 5.0454D-01 6.6353D-02 Trust test= 9.97D-01 RLast= 2.21D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01234 0.05220 0.05333 0.05438 0.15944 Eigenvalues --- 0.16000 0.16000 0.16000 0.16065 0.16541 Eigenvalues --- 0.28253 0.34627 0.34636 0.34636 0.34636 Eigenvalues --- 0.34638 0.354881000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.23371910D-02 Quartic linear search produced a step of 0.00011. Iteration 1 RMS(Cart)= 0.00001264 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06374 0.00000 0.00000 0.00000 0.00000 2.06374 R2 2.90068 0.00000 -0.00000 0.00000 0.00000 2.90068 R3 2.06267 -0.00000 0.00000 -0.00000 -0.00000 2.06267 R4 2.06527 -0.00000 0.00000 -0.00000 -0.00000 2.06527 R5 2.06374 0.00000 0.00000 0.00000 0.00000 2.06374 R6 2.06268 -0.00000 0.00000 -0.00000 -0.00000 2.06268 R7 2.06527 -0.00000 0.00000 -0.00000 -0.00000 2.06527 A1 1.94739 -0.00001 -0.00000 0.00003 0.00003 1.94742 A2 1.89230 -0.00085 0.00000 -0.00001 -0.00001 1.89230 A3 1.85379 0.00089 -0.00000 -0.00000 -0.00000 1.85378 A4 1.95678 -0.00047 0.00000 0.00000 0.00000 1.95679 A5 1.93649 0.00047 -0.00000 -0.00000 -0.00000 1.93649 A6 1.87247 0.00000 0.00000 -0.00002 -0.00002 1.87245 A7 1.94739 -0.00001 -0.00000 0.00003 0.00003 1.94742 A8 1.95679 -0.00047 0.00000 0.00000 0.00000 1.95679 A9 1.93650 0.00047 -0.00000 -0.00000 -0.00000 1.93649 A10 1.89230 -0.00085 0.00000 -0.00001 -0.00001 1.89229 A11 1.85379 0.00089 -0.00000 -0.00000 -0.00000 1.85378 A12 1.87247 0.00000 0.00000 -0.00002 -0.00002 1.87245 D1 2.61799 0.00262 0.00000 0.00000 0.00000 2.61799 D2 -1.53874 0.00118 0.00000 0.00002 0.00002 -1.53873 D3 0.55454 0.00119 0.00000 -0.00001 -0.00001 0.55453 D4 -1.53874 0.00118 0.00000 0.00002 0.00002 -1.53872 D5 0.58771 -0.00027 0.00000 0.00003 0.00003 0.58774 D6 2.68100 -0.00025 0.00000 0.00000 0.00000 2.68100 D7 0.55454 0.00119 0.00000 -0.00001 -0.00001 0.55453 D8 2.68099 -0.00025 0.00000 0.00000 0.00000 2.68100 D9 -1.50891 -0.00023 0.00000 -0.00002 -0.00002 -1.50893 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000036 0.001800 YES RMS Displacement 0.000013 0.001200 YES Predicted change in Energy=-7.817845D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0921 -DE/DX = 0.0 ! ! R2 R(2,3) 1.535 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0915 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0929 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0921 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0915 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0929 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.5772 -DE/DX = 0.0 ! ! A2 A(1,2,5) 108.421 -DE/DX = -0.0008 ! ! A3 A(1,2,6) 106.2141 -DE/DX = 0.0009 ! ! A4 A(3,2,5) 112.1155 -DE/DX = -0.0005 ! ! A5 A(3,2,6) 110.9529 -DE/DX = 0.0005 ! ! A6 A(5,2,6) 107.2849 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.577 -DE/DX = 0.0 ! ! A8 A(2,3,7) 112.1157 -DE/DX = -0.0005 ! ! A9 A(2,3,8) 110.9531 -DE/DX = 0.0005 ! ! A10 A(4,3,7) 108.4207 -DE/DX = -0.0008 ! ! A11 A(4,3,8) 106.2142 -DE/DX = 0.0009 ! ! A12 A(7,3,8) 107.2848 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 149.9998 -DE/DX = 0.0026 ! ! D2 D(1,2,3,7) -88.1636 -DE/DX = 0.0012 ! ! D3 D(1,2,3,8) 31.7729 -DE/DX = 0.0012 ! ! D4 D(5,2,3,4) -88.1633 -DE/DX = 0.0012 ! ! D5 D(5,2,3,7) 33.6733 -DE/DX = -0.0003 ! ! D6 D(5,2,3,8) 153.6098 -DE/DX = -0.0003 ! ! D7 D(6,2,3,4) 31.773 -DE/DX = 0.0012 ! ! D8 D(6,2,3,7) 153.6096 -DE/DX = -0.0003 ! ! D9 D(6,2,3,8) -86.454 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00084776 RMS(Int)= 0.00126505 Iteration 2 RMS(Cart)= 0.00000106 RMS(Int)= 0.00126505 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126505 Iteration 1 RMS(Cart)= 0.00049845 RMS(Int)= 0.00074370 Iteration 2 RMS(Cart)= 0.00029312 RMS(Int)= 0.00082891 Iteration 3 RMS(Cart)= 0.00017237 RMS(Int)= 0.00094392 Iteration 4 RMS(Cart)= 0.00010136 RMS(Int)= 0.00102672 Iteration 5 RMS(Cart)= 0.00005961 RMS(Int)= 0.00107938 Iteration 6 RMS(Cart)= 0.00003505 RMS(Int)= 0.00111151 Iteration 7 RMS(Cart)= 0.00002061 RMS(Int)= 0.00113077 Iteration 8 RMS(Cart)= 0.00001212 RMS(Int)= 0.00114221 Iteration 9 RMS(Cart)= 0.00000713 RMS(Int)= 0.00114898 Iteration 10 RMS(Cart)= 0.00000419 RMS(Int)= 0.00115297 Iteration 11 RMS(Cart)= 0.00000246 RMS(Int)= 0.00115533 Iteration 12 RMS(Cart)= 0.00000145 RMS(Int)= 0.00115671 Iteration 13 RMS(Cart)= 0.00000085 RMS(Int)= 0.00115753 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.274371 -0.984745 0.712261 2 6 0 0.000507 -0.001744 1.100598 3 6 0 1.425823 0.001743 1.670345 4 1 0 1.892646 0.984745 1.578492 5 1 0 -0.739746 0.289990 1.847813 6 1 0 -0.089583 0.696259 0.264478 7 1 0 1.447035 -0.289988 2.721945 8 1 0 2.067449 -0.696259 1.126719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092087 0.000000 3 C 2.186720 1.534976 0.000000 4 H 3.053720 2.186717 1.092087 0.000000 5 H 1.769464 1.091520 2.191865 2.735819 0.000000 6 H 1.749408 1.092896 2.180658 2.395639 1.759180 7 H 2.735828 2.191870 1.091521 1.769462 2.425386 8 H 2.395646 2.180661 1.092895 1.749409 3.061537 6 7 8 6 H 0.000000 7 H 3.061539 0.000000 8 H 2.708386 1.759180 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.9960809 19.8214051 19.7927106 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1326043886 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.73D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000560 0.000276 -0.001400 Rot= 1.000000 -0.000023 0.000000 0.000058 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8564016673 A.U. after 6 cycles NFock= 6 Conv=0.30D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.001058427 -0.000763768 0.002670651 2 6 0.001057423 0.001150167 -0.002601660 3 6 0.001027356 -0.001150156 -0.002613859 4 1 -0.001074063 0.000763722 0.002663995 5 1 -0.000023789 0.000167856 0.000003777 6 1 0.000056835 -0.000169256 -0.000059454 7 1 0.000014937 -0.000167733 0.000019015 8 1 -0.000000273 0.000169165 -0.000082467 ------------------------------------------------------------------- Cartesian Forces: Max 0.002670651 RMS 0.001228452 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002324003 RMS 0.000686731 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 302 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01234 0.05237 0.05333 0.05422 0.15948 Eigenvalues --- 0.16000 0.16000 0.16000 0.16065 0.16541 Eigenvalues --- 0.28253 0.34627 0.34636 0.34636 0.34636 Eigenvalues --- 0.34638 0.354881000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.05322999D-06 EMin= 1.23393625D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00329499 RMS(Int)= 0.00000869 Iteration 2 RMS(Cart)= 0.00000791 RMS(Int)= 0.00000171 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000171 Iteration 1 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000072 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06375 0.00000 0.00000 0.00003 0.00003 2.06377 R2 2.90068 -0.00004 0.00000 -0.00034 -0.00034 2.90034 R3 2.06267 0.00006 0.00000 0.00003 0.00003 2.06270 R4 2.06527 -0.00007 0.00000 0.00002 0.00002 2.06530 R5 2.06375 0.00000 0.00000 0.00003 0.00003 2.06377 R6 2.06268 0.00006 0.00000 0.00003 0.00003 2.06271 R7 2.06527 -0.00007 0.00000 0.00002 0.00002 2.06530 A1 1.94739 -0.00002 0.00000 -0.00009 -0.00009 1.94729 A2 1.88946 -0.00072 0.00000 0.00289 0.00288 1.89235 A3 1.85676 0.00076 0.00000 -0.00282 -0.00283 1.85394 A4 1.95523 -0.00040 0.00000 0.00146 0.00145 1.95669 A5 1.93806 0.00039 0.00000 -0.00165 -0.00165 1.93640 A6 1.87247 0.00001 0.00000 0.00011 0.00011 1.87259 A7 1.94738 -0.00002 0.00000 -0.00009 -0.00009 1.94729 A8 1.95524 -0.00040 0.00000 0.00146 0.00146 1.95669 A9 1.93806 0.00039 0.00000 -0.00165 -0.00165 1.93641 A10 1.88946 -0.00072 0.00000 0.00289 0.00288 1.89234 A11 1.85676 0.00076 0.00000 -0.00282 -0.00283 1.85394 A12 1.87247 0.00001 0.00000 0.00011 0.00011 1.87258 D1 2.62672 0.00232 0.00000 0.00000 0.00000 2.62672 D2 -1.53481 0.00110 0.00000 0.00471 0.00471 -1.53010 D3 0.55850 0.00112 0.00000 0.00470 0.00470 0.56320 D4 -1.53480 0.00110 0.00000 0.00471 0.00471 -1.53009 D5 0.58686 -0.00013 0.00000 0.00941 0.00942 0.59627 D6 2.68017 -0.00010 0.00000 0.00941 0.00940 2.68957 D7 0.55850 0.00112 0.00000 0.00470 0.00470 0.56320 D8 2.68016 -0.00010 0.00000 0.00940 0.00940 2.68957 D9 -1.50971 -0.00008 0.00000 0.00940 0.00939 -1.50032 Item Value Threshold Converged? Maximum Force 0.000126 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.007486 0.001800 NO RMS Displacement 0.003296 0.001200 NO Predicted change in Energy=-3.039514D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.274403 -0.985212 0.713773 2 6 0 0.000062 -0.002018 1.101958 3 6 0 1.425209 0.002017 1.671638 4 1 0 1.891626 0.985212 1.579610 5 1 0 -0.740950 0.293952 1.846776 6 1 0 -0.087295 0.692801 0.262885 7 1 0 1.448622 -0.293949 2.722024 8 1 0 2.066890 -0.692801 1.123988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092102 0.000000 3 C 2.186505 1.534795 0.000000 4 H 3.053510 2.186502 1.092102 0.000000 5 H 1.771333 1.091536 2.192748 2.734900 0.000000 6 H 1.747580 1.092908 2.179320 2.394869 1.759278 7 H 2.734909 2.192753 1.091538 1.771331 2.430208 8 H 2.394876 2.179323 1.092908 1.747581 3.062691 6 7 8 6 H 0.000000 7 H 3.062692 0.000000 8 H 2.702204 1.759278 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.9896415 19.8284269 19.7944284 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1348720323 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.73D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000557 -0.000255 0.001392 Rot= 1.000000 0.000021 0.000000 -0.000053 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8564046992 A.U. after 6 cycles NFock= 6 Conv=0.43D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.001185489 -0.000839701 0.002964733 2 6 0.001186080 0.001274783 -0.002964914 3 6 0.001184581 -0.001274775 -0.002965674 4 1 -0.001184737 0.000839665 0.002964621 5 1 -0.000000749 0.000000417 -0.000000847 6 1 -0.000001318 0.000000657 0.000000952 7 1 0.000001418 -0.000000305 -0.000000235 8 1 0.000000214 -0.000000741 0.000001365 ------------------------------------------------------------------- Cartesian Forces: Max 0.002965674 RMS 0.001376042 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002610080 RMS 0.000768510 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 302 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.03D-06 DEPred=-3.04D-06 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 2.20D-02 DXNew= 5.0454D-01 6.6052D-02 Trust test= 9.98D-01 RLast= 2.20D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01237 0.05221 0.05334 0.05439 0.15944 Eigenvalues --- 0.16000 0.16000 0.16000 0.16065 0.16541 Eigenvalues --- 0.28253 0.34627 0.34636 0.34636 0.34636 Eigenvalues --- 0.34638 0.354871000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.23724618D-02 Quartic linear search produced a step of 0.00011. Iteration 1 RMS(Cart)= 0.00001257 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06377 0.00000 0.00000 0.00000 0.00000 2.06377 R2 2.90034 0.00000 -0.00000 0.00000 0.00000 2.90034 R3 2.06270 -0.00000 0.00000 -0.00000 -0.00000 2.06270 R4 2.06530 -0.00000 0.00000 -0.00000 -0.00000 2.06530 R5 2.06377 0.00000 0.00000 0.00000 0.00000 2.06377 R6 2.06271 -0.00000 0.00000 -0.00000 -0.00000 2.06271 R7 2.06530 -0.00000 0.00000 -0.00000 -0.00000 2.06530 A1 1.94729 -0.00001 -0.00000 0.00003 0.00003 1.94732 A2 1.89235 -0.00085 0.00000 -0.00001 -0.00001 1.89234 A3 1.85394 0.00089 -0.00000 -0.00000 -0.00000 1.85393 A4 1.95669 -0.00046 0.00000 0.00000 0.00000 1.95669 A5 1.93640 0.00047 -0.00000 -0.00000 -0.00000 1.93640 A6 1.87259 0.00000 0.00000 -0.00002 -0.00002 1.87257 A7 1.94729 -0.00001 -0.00000 0.00003 0.00003 1.94732 A8 1.95669 -0.00046 0.00000 0.00000 0.00000 1.95669 A9 1.93641 0.00047 -0.00000 -0.00000 -0.00000 1.93641 A10 1.89234 -0.00085 0.00000 -0.00001 -0.00001 1.89234 A11 1.85394 0.00089 -0.00000 -0.00000 -0.00000 1.85393 A12 1.87258 0.00000 0.00000 -0.00002 -0.00002 1.87256 D1 2.62672 0.00261 0.00000 0.00000 0.00000 2.62672 D2 -1.53010 0.00117 0.00000 0.00002 0.00002 -1.53008 D3 0.56320 0.00119 0.00000 -0.00001 -0.00001 0.56319 D4 -1.53009 0.00117 0.00000 0.00002 0.00002 -1.53008 D5 0.59627 -0.00026 0.00000 0.00003 0.00003 0.59630 D6 2.68957 -0.00025 0.00000 0.00000 0.00000 2.68958 D7 0.56320 0.00119 0.00000 -0.00001 -0.00001 0.56319 D8 2.68957 -0.00025 0.00000 0.00000 0.00000 2.68957 D9 -1.50032 -0.00023 0.00000 -0.00002 -0.00002 -1.50034 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000035 0.001800 YES RMS Displacement 0.000013 0.001200 YES Predicted change in Energy=-7.799717D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0921 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5348 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0915 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0929 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0921 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0915 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0929 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.5716 -DE/DX = 0.0 ! ! A2 A(1,2,5) 108.4236 -DE/DX = -0.0008 ! ! A3 A(1,2,6) 106.2227 -DE/DX = 0.0009 ! ! A4 A(3,2,5) 112.1098 -DE/DX = -0.0005 ! ! A5 A(3,2,6) 110.9478 -DE/DX = 0.0005 ! ! A6 A(5,2,6) 107.2913 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.5714 -DE/DX = 0.0 ! ! A8 A(2,3,7) 112.1101 -DE/DX = -0.0005 ! ! A9 A(2,3,8) 110.948 -DE/DX = 0.0005 ! ! A10 A(4,3,7) 108.4233 -DE/DX = -0.0008 ! ! A11 A(4,3,8) 106.2228 -DE/DX = 0.0009 ! ! A12 A(7,3,8) 107.2911 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 150.4998 -DE/DX = 0.0026 ! ! D2 D(1,2,3,7) -87.6683 -DE/DX = 0.0012 ! ! D3 D(1,2,3,8) 32.269 -DE/DX = 0.0012 ! ! D4 D(5,2,3,4) -87.668 -DE/DX = 0.0012 ! ! D5 D(5,2,3,7) 34.1639 -DE/DX = -0.0003 ! ! D6 D(5,2,3,8) 154.1012 -DE/DX = -0.0002 ! ! D7 D(6,2,3,4) 32.2691 -DE/DX = 0.0012 ! ! D8 D(6,2,3,7) 154.101 -DE/DX = -0.0002 ! ! D9 D(6,2,3,8) -85.9617 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00084811 RMS(Int)= 0.00126508 Iteration 2 RMS(Cart)= 0.00000106 RMS(Int)= 0.00126508 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126508 Iteration 1 RMS(Cart)= 0.00049867 RMS(Int)= 0.00074376 Iteration 2 RMS(Cart)= 0.00029327 RMS(Int)= 0.00082897 Iteration 3 RMS(Cart)= 0.00017246 RMS(Int)= 0.00094400 Iteration 4 RMS(Cart)= 0.00010142 RMS(Int)= 0.00102681 Iteration 5 RMS(Cart)= 0.00005964 RMS(Int)= 0.00107948 Iteration 6 RMS(Cart)= 0.00003507 RMS(Int)= 0.00111162 Iteration 7 RMS(Cart)= 0.00002063 RMS(Int)= 0.00113088 Iteration 8 RMS(Cart)= 0.00001213 RMS(Int)= 0.00114233 Iteration 9 RMS(Cart)= 0.00000713 RMS(Int)= 0.00114910 Iteration 10 RMS(Cart)= 0.00000419 RMS(Int)= 0.00115310 Iteration 11 RMS(Cart)= 0.00000247 RMS(Int)= 0.00115545 Iteration 12 RMS(Cart)= 0.00000145 RMS(Int)= 0.00115684 Iteration 13 RMS(Cart)= 0.00000085 RMS(Int)= 0.00115766 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.275801 -0.985890 0.716282 2 6 0 0.000594 -0.001727 1.100623 3 6 0 1.425743 0.001726 1.670304 4 1 0 1.890910 0.985891 1.582392 5 1 0 -0.739127 0.294177 1.846749 6 1 0 -0.088271 0.693119 0.261730 7 1 0 1.447319 -0.294175 2.720747 8 1 0 2.068393 -0.693120 1.123824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092103 0.000000 3 C 2.186503 1.534795 0.000000 4 H 3.054947 2.186500 1.092103 0.000000 5 H 1.769520 1.091536 2.191648 2.732296 0.000000 6 H 1.749530 1.092908 2.180445 2.397293 1.759276 7 H 2.732306 2.191653 1.091538 1.769518 2.427051 8 H 2.397300 2.180448 1.092908 1.749531 3.062604 6 7 8 6 H 0.000000 7 H 3.062605 0.000000 8 H 2.704822 1.759276 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.9877408 19.8254429 19.7973005 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1346970485 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.73D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000560 0.000271 -0.001401 Rot= 1.000000 -0.000023 0.000000 0.000057 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8564568688 A.U. after 6 cycles NFock= 6 Conv=0.30D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.001056196 -0.000748764 0.002665055 2 6 0.001055338 0.001127988 -0.002596418 3 6 0.001025255 -0.001127975 -0.002608627 4 1 -0.001071822 0.000748719 0.002658406 5 1 -0.000023396 0.000167837 0.000003281 6 1 0.000056210 -0.000169394 -0.000058628 7 1 0.000015000 -0.000167721 0.000018380 8 1 -0.000000388 0.000169309 -0.000081448 ------------------------------------------------------------------- Cartesian Forces: Max 0.002665055 RMS 0.001223709 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002316511 RMS 0.000684550 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 303 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01237 0.05238 0.05333 0.05423 0.15948 Eigenvalues --- 0.16000 0.16000 0.16000 0.16065 0.16540 Eigenvalues --- 0.28253 0.34627 0.34636 0.34636 0.34636 Eigenvalues --- 0.34638 0.354871000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.01582557D-06 EMin= 1.23746244D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00328083 RMS(Int)= 0.00000861 Iteration 2 RMS(Cart)= 0.00000784 RMS(Int)= 0.00000170 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000170 Iteration 1 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000072 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06378 0.00000 0.00000 0.00003 0.00003 2.06380 R2 2.90034 -0.00004 0.00000 -0.00034 -0.00034 2.90000 R3 2.06270 0.00006 0.00000 0.00003 0.00003 2.06274 R4 2.06530 -0.00007 0.00000 0.00002 0.00002 2.06532 R5 2.06378 0.00000 0.00000 0.00003 0.00003 2.06380 R6 2.06271 0.00006 0.00000 0.00003 0.00003 2.06274 R7 2.06530 -0.00007 0.00000 0.00002 0.00002 2.06532 A1 1.94729 -0.00002 0.00000 -0.00009 -0.00009 1.94719 A2 1.88951 -0.00072 0.00000 0.00288 0.00287 1.89238 A3 1.85691 0.00076 0.00000 -0.00281 -0.00281 1.85410 A4 1.95513 -0.00039 0.00000 0.00145 0.00145 1.95658 A5 1.93797 0.00039 0.00000 -0.00165 -0.00165 1.93632 A6 1.87258 0.00001 0.00000 0.00011 0.00011 1.87270 A7 1.94728 -0.00002 0.00000 -0.00009 -0.00009 1.94719 A8 1.95514 -0.00039 0.00000 0.00145 0.00145 1.95659 A9 1.93797 0.00039 0.00000 -0.00165 -0.00165 1.93633 A10 1.88951 -0.00072 0.00000 0.00287 0.00287 1.89238 A11 1.85691 0.00076 0.00000 -0.00281 -0.00281 1.85410 A12 1.87258 0.00001 0.00000 0.00011 0.00011 1.87270 D1 2.63544 0.00232 0.00000 0.00000 0.00000 2.63544 D2 -1.52616 0.00110 0.00000 0.00468 0.00469 -1.52148 D3 0.56716 0.00112 0.00000 0.00468 0.00468 0.57184 D4 -1.52616 0.00110 0.00000 0.00468 0.00469 -1.52147 D5 0.59542 -0.00013 0.00000 0.00937 0.00937 0.60479 D6 2.68875 -0.00010 0.00000 0.00936 0.00936 2.69811 D7 0.56716 0.00112 0.00000 0.00468 0.00468 0.57184 D8 2.68874 -0.00010 0.00000 0.00936 0.00936 2.69810 D9 -1.50112 -0.00008 0.00000 0.00936 0.00935 -1.49177 Item Value Threshold Converged? Maximum Force 0.000126 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.007451 0.001800 NO RMS Displacement 0.003281 0.001200 NO Predicted change in Energy=-3.020778D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.275839 -0.986347 0.717787 2 6 0 0.000150 -0.001994 1.101978 3 6 0 1.425131 0.001993 1.671592 4 1 0 1.889900 0.986348 1.583508 5 1 0 -0.740319 0.298120 1.845701 6 1 0 -0.085994 0.689667 0.260159 7 1 0 1.448905 -0.298117 2.720810 8 1 0 2.067826 -0.689668 1.121117 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092118 0.000000 3 C 2.186288 1.534616 0.000000 4 H 3.054737 2.186286 1.092118 0.000000 5 H 1.771381 1.091553 2.192528 2.731383 0.000000 6 H 1.747710 1.092921 2.179113 2.396544 1.759373 7 H 2.731392 2.192532 1.091554 1.771379 2.431875 8 H 2.396551 2.179116 1.092921 1.747710 3.063728 6 7 8 6 H 0.000000 7 H 3.063729 0.000000 8 H 2.698658 1.759373 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.9813368 19.8323859 19.7990481 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1369518561 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.74D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000555 -0.000249 0.001387 Rot= 1.000000 0.000021 0.000000 -0.000052 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8564598820 A.U. after 6 cycles NFock= 6 Conv=0.43D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.001182684 -0.000822838 0.002957591 2 6 0.001183264 0.001249100 -0.002957766 3 6 0.001181695 -0.001249093 -0.002958558 4 1 -0.001181847 0.000822805 0.002957516 5 1 -0.000000739 0.000000408 -0.000000844 6 1 -0.000001322 0.000000652 0.000000948 7 1 0.000001414 -0.000000301 -0.000000243 8 1 0.000000218 -0.000000733 0.000001356 ------------------------------------------------------------------- Cartesian Forces: Max 0.002958558 RMS 0.001370253 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002600805 RMS 0.000765807 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 303 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.01D-06 DEPred=-3.02D-06 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 2.19D-02 DXNew= 5.0454D-01 6.5753D-02 Trust test= 9.98D-01 RLast= 2.19D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01241 0.05222 0.05334 0.05439 0.15944 Eigenvalues --- 0.16000 0.16000 0.16000 0.16065 0.16540 Eigenvalues --- 0.28254 0.34627 0.34636 0.34636 0.34636 Eigenvalues --- 0.34638 0.354861000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.24077268D-02 Quartic linear search produced a step of 0.00012. Iteration 1 RMS(Cart)= 0.00001250 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06380 0.00000 0.00000 0.00000 0.00000 2.06380 R2 2.90000 0.00000 -0.00000 0.00000 0.00000 2.90000 R3 2.06274 -0.00000 0.00000 -0.00000 -0.00000 2.06274 R4 2.06532 -0.00000 0.00000 -0.00000 -0.00000 2.06532 R5 2.06380 0.00000 0.00000 0.00000 0.00000 2.06380 R6 2.06274 -0.00000 0.00000 -0.00000 -0.00000 2.06274 R7 2.06532 -0.00000 0.00000 -0.00000 -0.00000 2.06532 A1 1.94719 -0.00001 -0.00000 0.00003 0.00003 1.94722 A2 1.89238 -0.00084 0.00000 -0.00001 -0.00001 1.89238 A3 1.85410 0.00089 -0.00000 -0.00000 -0.00000 1.85409 A4 1.95658 -0.00046 0.00000 0.00000 0.00000 1.95658 A5 1.93632 0.00047 -0.00000 -0.00000 -0.00000 1.93632 A6 1.87270 0.00000 0.00000 -0.00002 -0.00002 1.87268 A7 1.94719 -0.00001 -0.00000 0.00003 0.00003 1.94722 A8 1.95659 -0.00046 0.00000 0.00000 0.00000 1.95659 A9 1.93633 0.00047 -0.00000 -0.00000 -0.00000 1.93633 A10 1.89238 -0.00084 0.00000 -0.00001 -0.00001 1.89237 A11 1.85410 0.00089 -0.00000 -0.00000 -0.00000 1.85410 A12 1.87270 0.00000 0.00000 -0.00002 -0.00002 1.87267 D1 2.63544 0.00260 0.00000 0.00000 0.00000 2.63545 D2 -1.52148 0.00117 0.00000 0.00001 0.00002 -1.52146 D3 0.57184 0.00118 0.00000 -0.00001 -0.00001 0.57183 D4 -1.52147 0.00117 0.00000 0.00001 0.00002 -1.52146 D5 0.60479 -0.00026 0.00000 0.00003 0.00003 0.60482 D6 2.69811 -0.00025 0.00000 0.00000 0.00000 2.69811 D7 0.57184 0.00118 0.00000 -0.00001 -0.00001 0.57183 D8 2.69810 -0.00025 0.00000 0.00000 0.00000 2.69811 D9 -1.49177 -0.00023 0.00000 -0.00002 -0.00002 -1.49179 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000035 0.001800 YES RMS Displacement 0.000013 0.001200 YES Predicted change in Energy=-7.776551D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0921 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5346 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0916 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0929 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0921 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0916 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0929 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.566 -DE/DX = 0.0 ! ! A2 A(1,2,5) 108.4255 -DE/DX = -0.0008 ! ! A3 A(1,2,6) 106.2321 -DE/DX = 0.0009 ! ! A4 A(3,2,5) 112.1038 -DE/DX = -0.0005 ! ! A5 A(3,2,6) 110.9432 -DE/DX = 0.0005 ! ! A6 A(5,2,6) 107.2976 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.5657 -DE/DX = 0.0 ! ! A8 A(2,3,7) 112.1041 -DE/DX = -0.0005 ! ! A9 A(2,3,8) 110.9434 -DE/DX = 0.0005 ! ! A10 A(4,3,7) 108.4252 -DE/DX = -0.0008 ! ! A11 A(4,3,8) 106.2322 -DE/DX = 0.0009 ! ! A12 A(7,3,8) 107.2975 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 150.9998 -DE/DX = 0.0026 ! ! D2 D(1,2,3,7) -87.1743 -DE/DX = 0.0012 ! ! D3 D(1,2,3,8) 32.7639 -DE/DX = 0.0012 ! ! D4 D(5,2,3,4) -87.1739 -DE/DX = 0.0012 ! ! D5 D(5,2,3,7) 34.652 -DE/DX = -0.0003 ! ! D6 D(5,2,3,8) 154.5902 -DE/DX = -0.0002 ! ! D7 D(6,2,3,4) 32.764 -DE/DX = 0.0012 ! ! D8 D(6,2,3,7) 154.5899 -DE/DX = -0.0002 ! ! D9 D(6,2,3,8) -85.4718 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00084844 RMS(Int)= 0.00126511 Iteration 2 RMS(Cart)= 0.00000106 RMS(Int)= 0.00126511 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126511 Iteration 1 RMS(Cart)= 0.00049889 RMS(Int)= 0.00074381 Iteration 2 RMS(Cart)= 0.00029341 RMS(Int)= 0.00082903 Iteration 3 RMS(Cart)= 0.00017256 RMS(Int)= 0.00094407 Iteration 4 RMS(Cart)= 0.00010148 RMS(Int)= 0.00102690 Iteration 5 RMS(Cart)= 0.00005968 RMS(Int)= 0.00107958 Iteration 6 RMS(Cart)= 0.00003510 RMS(Int)= 0.00111173 Iteration 7 RMS(Cart)= 0.00002064 RMS(Int)= 0.00113100 Iteration 8 RMS(Cart)= 0.00001214 RMS(Int)= 0.00114245 Iteration 9 RMS(Cart)= 0.00000714 RMS(Int)= 0.00114923 Iteration 10 RMS(Cart)= 0.00000420 RMS(Int)= 0.00115323 Iteration 11 RMS(Cart)= 0.00000247 RMS(Int)= 0.00115558 Iteration 12 RMS(Cart)= 0.00000145 RMS(Int)= 0.00115697 Iteration 13 RMS(Cart)= 0.00000085 RMS(Int)= 0.00115778 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.277233 -0.987014 0.720301 2 6 0 0.000683 -0.001708 1.100642 3 6 0 1.425666 0.001707 1.670256 4 1 0 1.889176 0.987015 1.586290 5 1 0 -0.738495 0.298342 1.845674 6 1 0 -0.086974 0.689981 0.259002 7 1 0 1.447603 -0.298339 2.719533 8 1 0 2.069334 -0.689982 1.120954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092119 0.000000 3 C 2.186286 1.534616 0.000000 4 H 3.056151 2.186283 1.092119 0.000000 5 H 1.769567 1.091553 2.191428 2.728774 0.000000 6 H 1.749660 1.092921 2.180238 2.398978 1.759372 7 H 2.728784 2.191433 1.091554 1.769565 2.428721 8 H 2.398985 2.180241 1.092920 1.749661 3.063643 6 7 8 6 H 0.000000 7 H 3.063645 0.000000 8 H 2.701282 1.759372 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.9794381 19.8294453 19.8018753 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1367766244 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.74D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000561 0.000267 -0.001403 Rot= 1.000000 -0.000022 0.000000 0.000056 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8565118593 A.U. after 6 cycles NFock= 6 Conv=0.30D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.001053155 -0.000733283 0.002657407 2 6 0.001052425 0.001105057 -0.002589130 3 6 0.001022343 -0.001105042 -0.002601341 4 1 -0.001068754 0.000733238 0.002650770 5 1 -0.000023009 0.000167820 0.000002783 6 1 0.000055588 -0.000169525 -0.000057805 7 1 0.000015065 -0.000167711 0.000017748 8 1 -0.000000503 0.000169445 -0.000080432 ------------------------------------------------------------------- Cartesian Forces: Max 0.002657407 RMS 0.001218066 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002307279 RMS 0.000681858 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 304 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01241 0.05239 0.05334 0.05423 0.15948 Eigenvalues --- 0.16000 0.16000 0.16000 0.16065 0.16540 Eigenvalues --- 0.28254 0.34627 0.34636 0.34636 0.34636 Eigenvalues --- 0.34638 0.354861000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.97885184D-06 EMin= 1.24098793D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00326677 RMS(Int)= 0.00000854 Iteration 2 RMS(Cart)= 0.00000776 RMS(Int)= 0.00000168 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000168 Iteration 1 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000072 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06381 0.00000 0.00000 0.00003 0.00003 2.06384 R2 2.90000 -0.00004 0.00000 -0.00034 -0.00034 2.89967 R3 2.06274 0.00006 0.00000 0.00003 0.00003 2.06277 R4 2.06532 -0.00007 0.00000 0.00002 0.00002 2.06534 R5 2.06381 0.00000 0.00000 0.00003 0.00003 2.06384 R6 2.06274 0.00006 0.00000 0.00003 0.00003 2.06277 R7 2.06532 -0.00007 0.00000 0.00002 0.00002 2.06534 A1 1.94719 -0.00002 0.00000 -0.00009 -0.00009 1.94709 A2 1.88954 -0.00071 0.00000 0.00286 0.00286 1.89240 A3 1.85708 0.00076 0.00000 -0.00280 -0.00280 1.85428 A4 1.95503 -0.00039 0.00000 0.00144 0.00144 1.95647 A5 1.93789 0.00039 0.00000 -0.00164 -0.00164 1.93625 A6 1.87270 0.00001 0.00000 0.00011 0.00011 1.87281 A7 1.94718 -0.00002 0.00000 -0.00009 -0.00009 1.94709 A8 1.95503 -0.00039 0.00000 0.00144 0.00144 1.95647 A9 1.93789 0.00039 0.00000 -0.00164 -0.00164 1.93626 A10 1.88954 -0.00071 0.00000 0.00286 0.00286 1.89240 A11 1.85708 0.00076 0.00000 -0.00280 -0.00280 1.85428 A12 1.87269 0.00001 0.00000 0.00011 0.00011 1.87281 D1 2.64417 0.00231 0.00000 0.00000 0.00000 2.64417 D2 -1.51754 0.00109 0.00000 0.00466 0.00467 -1.51288 D3 0.57580 0.00111 0.00000 0.00466 0.00466 0.58046 D4 -1.51754 0.00109 0.00000 0.00466 0.00467 -1.51287 D5 0.60394 -0.00012 0.00000 0.00933 0.00933 0.61327 D6 2.69728 -0.00010 0.00000 0.00932 0.00932 2.70660 D7 0.57580 0.00111 0.00000 0.00466 0.00466 0.58046 D8 2.69728 -0.00010 0.00000 0.00932 0.00932 2.70660 D9 -1.49257 -0.00008 0.00000 0.00931 0.00931 -1.48326 Item Value Threshold Converged? Maximum Force 0.000125 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.007417 0.001800 NO RMS Displacement 0.003267 0.001200 NO Predicted change in Energy=-3.002249D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.277276 -0.987462 0.721798 2 6 0 0.000240 -0.001969 1.101991 3 6 0 1.425056 0.001968 1.671539 4 1 0 1.888176 0.987462 1.587405 5 1 0 -0.739676 0.302266 1.844615 6 1 0 -0.084708 0.686536 0.257453 7 1 0 1.449188 -0.302263 2.719580 8 1 0 2.068760 -0.686537 1.118270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092135 0.000000 3 C 2.186073 1.534438 0.000000 4 H 3.055943 2.186070 1.092135 0.000000 5 H 1.771420 1.091570 2.192304 2.727866 0.000000 6 H 1.747847 1.092932 2.178912 2.398249 1.759469 7 H 2.727876 2.192309 1.091571 1.771418 2.433546 8 H 2.398256 2.178915 1.092932 1.747848 3.064738 6 7 8 6 H 0.000000 7 H 3.064740 0.000000 8 H 2.695136 1.759468 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.9730733 19.8363072 19.8036495 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1390171919 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.74D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000553 -0.000243 0.001382 Rot= 1.000000 0.000020 0.000000 -0.000051 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8565148541 A.U. after 6 cycles NFock= 6 Conv=0.43D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.001179065 -0.000805524 0.002948412 2 6 0.001179634 0.001222731 -0.002948579 3 6 0.001177994 -0.001222725 -0.002949403 4 1 -0.001178141 0.000805492 0.002948372 5 1 -0.000000729 0.000000400 -0.000000842 6 1 -0.000001324 0.000000647 0.000000944 7 1 0.000001408 -0.000000296 -0.000000251 8 1 0.000000222 -0.000000725 0.000001347 ------------------------------------------------------------------- Cartesian Forces: Max 0.002949403 RMS 0.001363579 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002589809 RMS 0.000762596 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 304 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.99D-06 DEPred=-3.00D-06 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 2.18D-02 DXNew= 5.0454D-01 6.5457D-02 Trust test= 9.98D-01 RLast= 2.18D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01244 0.05224 0.05335 0.05440 0.15944 Eigenvalues --- 0.16000 0.16000 0.16000 0.16065 0.16540 Eigenvalues --- 0.28254 0.34627 0.34636 0.34636 0.34636 Eigenvalues --- 0.34637 0.354851000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.24429583D-02 Quartic linear search produced a step of 0.00013. Iteration 1 RMS(Cart)= 0.00001242 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 R2 2.89967 0.00000 -0.00000 0.00000 0.00000 2.89967 R3 2.06277 -0.00000 0.00000 -0.00000 -0.00000 2.06277 R4 2.06534 -0.00000 0.00000 -0.00000 -0.00000 2.06534 R5 2.06384 0.00000 0.00000 0.00000 0.00000 2.06384 R6 2.06277 -0.00000 0.00000 -0.00000 -0.00000 2.06277 R7 2.06534 -0.00000 0.00000 -0.00000 -0.00000 2.06534 A1 1.94709 -0.00001 -0.00000 0.00003 0.00003 1.94712 A2 1.89240 -0.00084 0.00000 -0.00001 -0.00001 1.89240 A3 1.85428 0.00089 -0.00000 -0.00000 -0.00000 1.85427 A4 1.95647 -0.00046 0.00000 0.00000 0.00000 1.95647 A5 1.93625 0.00047 -0.00000 -0.00000 -0.00000 1.93625 A6 1.87281 0.00000 0.00000 -0.00002 -0.00002 1.87279 A7 1.94709 -0.00001 -0.00000 0.00003 0.00003 1.94712 A8 1.95647 -0.00046 0.00000 0.00000 0.00000 1.95648 A9 1.93626 0.00047 -0.00000 -0.00000 -0.00000 1.93625 A10 1.89240 -0.00084 0.00000 -0.00001 -0.00001 1.89239 A11 1.85428 0.00089 -0.00000 -0.00000 -0.00000 1.85427 A12 1.87281 0.00000 0.00000 -0.00002 -0.00002 1.87279 D1 2.64417 0.00259 0.00000 0.00000 0.00000 2.64417 D2 -1.51288 0.00116 0.00000 0.00001 0.00002 -1.51286 D3 0.58046 0.00118 0.00000 -0.00001 -0.00001 0.58045 D4 -1.51287 0.00116 0.00000 0.00001 0.00002 -1.51286 D5 0.61327 -0.00026 0.00000 0.00003 0.00003 0.61330 D6 2.70660 -0.00025 0.00000 0.00000 0.00000 2.70660 D7 0.58046 0.00118 0.00000 -0.00001 -0.00001 0.58045 D8 2.70660 -0.00025 0.00000 0.00000 0.00000 2.70660 D9 -1.48326 -0.00023 0.00000 -0.00002 -0.00002 -1.48328 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000035 0.001800 YES RMS Displacement 0.000012 0.001200 YES Predicted change in Energy=-7.748391D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0921 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5344 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0916 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0929 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0921 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0916 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0929 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.5603 -DE/DX = 0.0 ! ! A2 A(1,2,5) 108.4266 -DE/DX = -0.0008 ! ! A3 A(1,2,6) 106.2421 -DE/DX = 0.0009 ! ! A4 A(3,2,5) 112.0974 -DE/DX = -0.0005 ! ! A5 A(3,2,6) 110.939 -DE/DX = 0.0005 ! ! A6 A(5,2,6) 107.304 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.5601 -DE/DX = 0.0 ! ! A8 A(2,3,7) 112.0978 -DE/DX = -0.0005 ! ! A9 A(2,3,8) 110.9392 -DE/DX = 0.0005 ! ! A10 A(4,3,7) 108.4263 -DE/DX = -0.0008 ! ! A11 A(4,3,8) 106.2422 -DE/DX = 0.0009 ! ! A12 A(7,3,8) 107.3039 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 151.4998 -DE/DX = 0.0026 ! ! D2 D(1,2,3,7) -86.6815 -DE/DX = 0.0012 ! ! D3 D(1,2,3,8) 33.2577 -DE/DX = 0.0012 ! ! D4 D(5,2,3,4) -86.6811 -DE/DX = 0.0012 ! ! D5 D(5,2,3,7) 35.1376 -DE/DX = -0.0003 ! ! D6 D(5,2,3,8) 155.0767 -DE/DX = -0.0002 ! ! D7 D(6,2,3,4) 33.2578 -DE/DX = 0.0012 ! ! D8 D(6,2,3,7) 155.0765 -DE/DX = -0.0002 ! ! D9 D(6,2,3,8) -84.9843 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00084877 RMS(Int)= 0.00126514 Iteration 2 RMS(Cart)= 0.00000106 RMS(Int)= 0.00126514 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126514 Iteration 1 RMS(Cart)= 0.00049911 RMS(Int)= 0.00074387 Iteration 2 RMS(Cart)= 0.00029355 RMS(Int)= 0.00082909 Iteration 3 RMS(Cart)= 0.00017265 RMS(Int)= 0.00094415 Iteration 4 RMS(Cart)= 0.00010154 RMS(Int)= 0.00102699 Iteration 5 RMS(Cart)= 0.00005972 RMS(Int)= 0.00107968 Iteration 6 RMS(Cart)= 0.00003512 RMS(Int)= 0.00111184 Iteration 7 RMS(Cart)= 0.00002066 RMS(Int)= 0.00113112 Iteration 8 RMS(Cart)= 0.00001215 RMS(Int)= 0.00114257 Iteration 9 RMS(Cart)= 0.00000715 RMS(Int)= 0.00114935 Iteration 10 RMS(Cart)= 0.00000420 RMS(Int)= 0.00115335 Iteration 11 RMS(Cart)= 0.00000247 RMS(Int)= 0.00115571 Iteration 12 RMS(Cart)= 0.00000145 RMS(Int)= 0.00115710 Iteration 13 RMS(Cart)= 0.00000085 RMS(Int)= 0.00115791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.278666 -0.988118 0.724318 2 6 0 0.000774 -0.001688 1.100654 3 6 0 1.425592 0.001687 1.670202 4 1 0 1.887446 0.988119 1.590188 5 1 0 -0.737852 0.302483 1.844587 6 1 0 -0.085693 0.686846 0.256292 7 1 0 1.447887 -0.302480 2.718302 8 1 0 2.070274 -0.686846 1.118108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092135 0.000000 3 C 2.186070 1.534439 0.000000 4 H 3.057333 2.186068 1.092135 0.000000 5 H 1.769606 1.091570 2.191204 2.725253 0.000000 6 H 1.749797 1.092932 2.180038 2.400692 1.759467 7 H 2.725263 2.191209 1.091571 1.769604 2.430394 8 H 2.400699 2.180041 1.092932 1.749798 3.064656 6 7 8 6 H 0.000000 7 H 3.064657 0.000000 8 H 2.697768 1.759467 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.9711783 19.8334103 19.8064316 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1388418458 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.74D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000561 0.000262 -0.001404 Rot= 1.000000 -0.000022 0.000000 0.000055 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8565666028 A.U. after 6 cycles NFock= 6 Conv=0.30D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.001049310 -0.000717358 0.002647723 2 6 0.001048690 0.001081427 -0.002579811 3 6 0.001018628 -0.001081411 -0.002592017 4 1 -0.001064865 0.000717314 0.002641106 5 1 -0.000022626 0.000167807 0.000002284 6 1 0.000054968 -0.000169649 -0.000056987 7 1 0.000015133 -0.000167702 0.000017119 8 1 -0.000000618 0.000169572 -0.000079418 ------------------------------------------------------------------- Cartesian Forces: Max 0.002647723 RMS 0.001211537 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002296326 RMS 0.000678662 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 305 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01245 0.05241 0.05335 0.05424 0.15948 Eigenvalues --- 0.16000 0.16000 0.16000 0.16065 0.16540 Eigenvalues --- 0.28254 0.34627 0.34636 0.34636 0.34636 Eigenvalues --- 0.34637 0.354851000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.94232830D-06 EMin= 1.24450994D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00325283 RMS(Int)= 0.00000846 Iteration 2 RMS(Cart)= 0.00000769 RMS(Int)= 0.00000167 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000167 Iteration 1 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000072 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06384 0.00000 0.00000 0.00003 0.00003 2.06387 R2 2.89967 -0.00004 0.00000 -0.00033 -0.00033 2.89933 R3 2.06277 0.00006 0.00000 0.00003 0.00003 2.06280 R4 2.06534 -0.00007 0.00000 0.00002 0.00002 2.06536 R5 2.06384 0.00000 0.00000 0.00003 0.00003 2.06387 R6 2.06277 0.00006 0.00000 0.00003 0.00003 2.06280 R7 2.06534 -0.00007 0.00000 0.00002 0.00002 2.06536 A1 1.94709 -0.00002 0.00000 -0.00009 -0.00009 1.94700 A2 1.88956 -0.00071 0.00000 0.00285 0.00285 1.89241 A3 1.85725 0.00075 0.00000 -0.00279 -0.00279 1.85446 A4 1.95492 -0.00039 0.00000 0.00144 0.00144 1.95635 A5 1.93782 0.00039 0.00000 -0.00163 -0.00163 1.93619 A6 1.87281 0.00001 0.00000 0.00011 0.00011 1.87292 A7 1.94709 -0.00002 0.00000 -0.00009 -0.00009 1.94699 A8 1.95492 -0.00039 0.00000 0.00144 0.00144 1.95636 A9 1.93782 0.00039 0.00000 -0.00163 -0.00163 1.93619 A10 1.88956 -0.00071 0.00000 0.00285 0.00285 1.89240 A11 1.85725 0.00075 0.00000 -0.00279 -0.00279 1.85446 A12 1.87280 0.00001 0.00000 0.00011 0.00011 1.87292 D1 2.65290 0.00230 0.00000 0.00000 0.00000 2.65290 D2 -1.50894 0.00109 0.00000 0.00464 0.00464 -1.50430 D3 0.58442 0.00111 0.00000 0.00464 0.00464 0.58905 D4 -1.50894 0.00109 0.00000 0.00464 0.00464 -1.50429 D5 0.61241 -0.00012 0.00000 0.00928 0.00929 0.62170 D6 2.70577 -0.00010 0.00000 0.00928 0.00928 2.71505 D7 0.58442 0.00111 0.00000 0.00464 0.00464 0.58906 D8 2.70577 -0.00010 0.00000 0.00928 0.00928 2.71505 D9 -1.48406 -0.00008 0.00000 0.00927 0.00927 -1.47479 Item Value Threshold Converged? Maximum Force 0.000125 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.007383 0.001800 NO RMS Displacement 0.003253 0.001200 NO Predicted change in Energy=-2.983937D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.278716 -0.988556 0.725807 2 6 0 0.000332 -0.001943 1.101998 3 6 0 1.424984 0.001942 1.671481 4 1 0 1.886455 0.988557 1.591302 5 1 0 -0.739021 0.306390 1.843517 6 1 0 -0.083438 0.683407 0.254766 7 1 0 1.449471 -0.306387 2.718333 8 1 0 2.069693 -0.683407 1.115447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092151 0.000000 3 C 2.185859 1.534262 0.000000 4 H 3.057126 2.185856 1.092151 0.000000 5 H 1.771452 1.091587 2.192078 2.724351 0.000000 6 H 1.747992 1.092943 2.178718 2.399984 1.759563 7 H 2.724361 2.192083 1.091589 1.771449 2.435220 8 H 2.399991 2.178722 1.092943 1.747992 3.065723 6 7 8 6 H 0.000000 7 H 3.065724 0.000000 8 H 2.691640 1.759563 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.9648564 19.8401889 19.8082295 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1410668013 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.74D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000551 -0.000237 0.001377 Rot= 1.000000 0.000020 -0.000000 -0.000050 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8565695793 A.U. after 6 cycles NFock= 6 Conv=0.43D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.001174638 -0.000787792 0.002937212 2 6 0.001175197 0.001195730 -0.002937372 3 6 0.001173484 -0.001195725 -0.002938227 4 1 -0.001173627 0.000787761 0.002937208 5 1 -0.000000718 0.000000392 -0.000000840 6 1 -0.000001324 0.000000641 0.000000938 7 1 0.000001401 -0.000000291 -0.000000258 8 1 0.000000225 -0.000000716 0.000001339 ------------------------------------------------------------------- Cartesian Forces: Max 0.002938227 RMS 0.001356032 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002577113 RMS 0.000758886 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 305 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.98D-06 DEPred=-2.98D-06 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 2.17D-02 DXNew= 5.0454D-01 6.5164D-02 Trust test= 9.98D-01 RLast= 2.17D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01248 0.05225 0.05336 0.05441 0.15944 Eigenvalues --- 0.16000 0.16000 0.16000 0.16065 0.16540 Eigenvalues --- 0.28254 0.34627 0.34636 0.34636 0.34636 Eigenvalues --- 0.34637 0.354831000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.24781305D-02 Quartic linear search produced a step of 0.00014. Iteration 1 RMS(Cart)= 0.00001233 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06387 0.00000 0.00000 0.00000 0.00000 2.06387 R2 2.89933 0.00000 -0.00000 0.00000 0.00000 2.89934 R3 2.06280 -0.00000 0.00000 -0.00000 -0.00000 2.06280 R4 2.06536 -0.00000 0.00000 -0.00000 -0.00000 2.06536 R5 2.06387 0.00000 0.00000 0.00000 0.00000 2.06387 R6 2.06280 -0.00000 0.00000 -0.00000 -0.00000 2.06280 R7 2.06536 -0.00000 0.00000 -0.00000 -0.00000 2.06536 A1 1.94700 -0.00001 -0.00000 0.00003 0.00003 1.94703 A2 1.89241 -0.00084 0.00000 -0.00001 -0.00001 1.89240 A3 1.85446 0.00088 -0.00000 -0.00000 -0.00000 1.85446 A4 1.95635 -0.00046 0.00000 0.00000 0.00000 1.95635 A5 1.93619 0.00046 -0.00000 -0.00000 -0.00000 1.93618 A6 1.87292 0.00000 0.00000 -0.00002 -0.00002 1.87290 A7 1.94699 -0.00001 -0.00000 0.00003 0.00003 1.94702 A8 1.95636 -0.00046 0.00000 0.00000 0.00000 1.95636 A9 1.93619 0.00046 -0.00000 -0.00000 -0.00000 1.93619 A10 1.89240 -0.00084 0.00000 -0.00001 -0.00001 1.89240 A11 1.85446 0.00088 -0.00000 -0.00000 -0.00000 1.85446 A12 1.87292 0.00000 0.00000 -0.00002 -0.00002 1.87290 D1 2.65290 0.00258 0.00000 0.00000 0.00000 2.65290 D2 -1.50430 0.00116 0.00000 0.00001 0.00002 -1.50428 D3 0.58905 0.00117 0.00000 -0.00001 -0.00001 0.58904 D4 -1.50429 0.00116 0.00000 0.00001 0.00002 -1.50428 D5 0.62170 -0.00026 0.00000 0.00003 0.00003 0.62173 D6 2.71505 -0.00025 0.00000 0.00000 0.00000 2.71505 D7 0.58906 0.00117 0.00000 -0.00001 -0.00001 0.58905 D8 2.71505 -0.00025 0.00000 0.00000 0.00000 2.71505 D9 -1.47479 -0.00023 0.00000 -0.00002 -0.00002 -1.47481 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000035 0.001800 YES RMS Displacement 0.000012 0.001200 YES Predicted change in Energy=-7.715282D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0922 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5343 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0916 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0929 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0922 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0916 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0929 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.5547 -DE/DX = 0.0 ! ! A2 A(1,2,5) 108.427 -DE/DX = -0.0008 ! ! A3 A(1,2,6) 106.2529 -DE/DX = 0.0009 ! ! A4 A(3,2,5) 112.0907 -DE/DX = -0.0005 ! ! A5 A(3,2,6) 110.9353 -DE/DX = 0.0005 ! ! A6 A(5,2,6) 107.3104 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.5544 -DE/DX = 0.0 ! ! A8 A(2,3,7) 112.091 -DE/DX = -0.0005 ! ! A9 A(2,3,8) 110.9355 -DE/DX = 0.0005 ! ! A10 A(4,3,7) 108.4267 -DE/DX = -0.0008 ! ! A11 A(4,3,8) 106.253 -DE/DX = 0.0009 ! ! A12 A(7,3,8) 107.3103 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 151.9998 -DE/DX = 0.0026 ! ! D2 D(1,2,3,7) -86.1899 -DE/DX = 0.0012 ! ! D3 D(1,2,3,8) 33.7503 -DE/DX = 0.0012 ! ! D4 D(5,2,3,4) -86.1895 -DE/DX = 0.0012 ! ! D5 D(5,2,3,7) 35.6207 -DE/DX = -0.0003 ! ! D6 D(5,2,3,8) 155.5609 -DE/DX = -0.0002 ! ! D7 D(6,2,3,4) 33.7504 -DE/DX = 0.0012 ! ! D8 D(6,2,3,7) 155.5607 -DE/DX = -0.0002 ! ! D9 D(6,2,3,8) -84.4991 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00084910 RMS(Int)= 0.00126518 Iteration 2 RMS(Cart)= 0.00000106 RMS(Int)= 0.00126518 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126518 Iteration 1 RMS(Cart)= 0.00049933 RMS(Int)= 0.00074393 Iteration 2 RMS(Cart)= 0.00029369 RMS(Int)= 0.00082915 Iteration 3 RMS(Cart)= 0.00017274 RMS(Int)= 0.00094422 Iteration 4 RMS(Cart)= 0.00010160 RMS(Int)= 0.00102708 Iteration 5 RMS(Cart)= 0.00005976 RMS(Int)= 0.00107979 Iteration 6 RMS(Cart)= 0.00003515 RMS(Int)= 0.00111195 Iteration 7 RMS(Cart)= 0.00002067 RMS(Int)= 0.00113123 Iteration 8 RMS(Cart)= 0.00001216 RMS(Int)= 0.00114270 Iteration 9 RMS(Cart)= 0.00000715 RMS(Int)= 0.00114948 Iteration 10 RMS(Cart)= 0.00000421 RMS(Int)= 0.00115348 Iteration 11 RMS(Cart)= 0.00000247 RMS(Int)= 0.00115584 Iteration 12 RMS(Cart)= 0.00000145 RMS(Int)= 0.00115723 Iteration 13 RMS(Cart)= 0.00000086 RMS(Int)= 0.00115804 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.280101 -0.989201 0.728333 2 6 0 0.000866 -0.001666 1.100659 3 6 0 1.425521 0.001665 1.670142 4 1 0 1.885718 0.989202 1.594086 5 1 0 -0.737198 0.306602 1.843488 6 1 0 -0.084428 0.683712 0.253602 7 1 0 1.448170 -0.306599 2.717055 8 1 0 2.071212 -0.683712 1.115287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092152 0.000000 3 C 2.185856 1.534262 0.000000 4 H 3.058493 2.185853 1.092152 0.000000 5 H 1.769637 1.091587 2.190978 2.721733 0.000000 6 H 1.749942 1.092943 2.179844 2.402436 1.759562 7 H 2.721743 2.190983 1.091589 1.769635 2.432071 8 H 2.402443 2.179847 1.092943 1.749942 3.065643 6 7 8 6 H 0.000000 7 H 3.065644 0.000000 8 H 2.694278 1.759562 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.9629664 19.8373360 19.8109661 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1408914735 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.74D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000562 0.000257 -0.001406 Rot= 1.000000 -0.000021 0.000000 0.000054 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8566210632 A.U. after 6 cycles NFock= 6 Conv=0.30D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.001044668 -0.000701024 0.002636022 2 6 0.001044140 0.001057150 -0.002568479 3 6 0.001014115 -0.001057133 -0.002580672 4 1 -0.001060162 0.000700980 0.002629430 5 1 -0.000022248 0.000167797 0.000001783 6 1 0.000054351 -0.000169767 -0.000056172 7 1 0.000015204 -0.000167695 0.000016494 8 1 -0.000000732 0.000169692 -0.000078406 ------------------------------------------------------------------- Cartesian Forces: Max 0.002636022 RMS 0.001204133 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002283672 RMS 0.000674966 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 306 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01248 0.05242 0.05336 0.05425 0.15948 Eigenvalues --- 0.16000 0.16000 0.16000 0.16065 0.16540 Eigenvalues --- 0.28254 0.34627 0.34636 0.34636 0.34636 Eigenvalues --- 0.34637 0.354831000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.90627352D-06 EMin= 1.24802591D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00323902 RMS(Int)= 0.00000839 Iteration 2 RMS(Cart)= 0.00000763 RMS(Int)= 0.00000165 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000165 Iteration 1 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000072 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06387 0.00000 0.00000 0.00003 0.00003 2.06390 R2 2.89934 -0.00003 0.00000 -0.00033 -0.00033 2.89900 R3 2.06280 0.00006 0.00000 0.00003 0.00003 2.06283 R4 2.06536 -0.00007 0.00000 0.00002 0.00002 2.06538 R5 2.06387 0.00000 0.00000 0.00003 0.00003 2.06390 R6 2.06280 0.00006 0.00000 0.00003 0.00003 2.06284 R7 2.06536 -0.00007 0.00000 0.00002 0.00002 2.06538 A1 1.94699 -0.00002 0.00000 -0.00009 -0.00009 1.94690 A2 1.88957 -0.00070 0.00000 0.00284 0.00283 1.89240 A3 1.85744 0.00075 0.00000 -0.00277 -0.00278 1.85466 A4 1.95480 -0.00039 0.00000 0.00143 0.00143 1.95623 A5 1.93775 0.00039 0.00000 -0.00162 -0.00162 1.93613 A6 1.87292 0.00001 0.00000 0.00011 0.00011 1.87303 A7 1.94699 -0.00002 0.00000 -0.00009 -0.00009 1.94689 A8 1.95480 -0.00039 0.00000 0.00143 0.00143 1.95623 A9 1.93776 0.00039 0.00000 -0.00162 -0.00162 1.93613 A10 1.88956 -0.00070 0.00000 0.00284 0.00283 1.89240 A11 1.85744 0.00075 0.00000 -0.00278 -0.00278 1.85466 A12 1.87292 0.00001 0.00000 0.00011 0.00011 1.87303 D1 2.66162 0.00228 0.00000 0.00000 0.00000 2.66162 D2 -1.50036 0.00108 0.00000 0.00462 0.00462 -1.49574 D3 0.59302 0.00110 0.00000 0.00462 0.00462 0.59763 D4 -1.50036 0.00108 0.00000 0.00462 0.00462 -1.49573 D5 0.62085 -0.00012 0.00000 0.00924 0.00924 0.63009 D6 2.71422 -0.00010 0.00000 0.00924 0.00924 2.72346 D7 0.59302 0.00110 0.00000 0.00462 0.00462 0.59763 D8 2.71422 -0.00010 0.00000 0.00924 0.00924 2.72346 D9 -1.47559 -0.00008 0.00000 0.00923 0.00923 -1.46636 Item Value Threshold Converged? Maximum Force 0.000125 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.007349 0.001800 NO RMS Displacement 0.003240 0.001200 NO Predicted change in Energy=-2.965851D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.280157 -0.989630 0.729814 2 6 0 0.000426 -0.001915 1.101999 3 6 0 1.424916 0.001914 1.671416 4 1 0 1.884737 0.989630 1.595198 5 1 0 -0.738355 0.310491 1.842408 6 1 0 -0.082183 0.680280 0.252097 7 1 0 1.449754 -0.310488 2.717070 8 1 0 2.070624 -0.680280 1.112649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092167 0.000000 3 C 2.185646 1.534087 0.000000 4 H 3.058288 2.185643 1.092167 0.000000 5 H 1.771475 1.091605 2.191849 2.720838 0.000000 6 H 1.748144 1.092954 2.178531 2.401748 1.759658 7 H 2.720848 2.191854 1.091606 1.771473 2.436897 8 H 2.401755 2.178534 1.092954 1.748144 3.066682 6 7 8 6 H 0.000000 7 H 3.066683 0.000000 8 H 2.688169 1.759657 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.9566912 19.8440291 19.8127847 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1430994781 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.74D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000548 -0.000232 0.001372 Rot= 1.000000 0.000019 -0.000000 -0.000048 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8566240218 A.U. after 6 cycles NFock= 6 Conv=0.42D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.001169410 -0.000769677 0.002924010 2 6 0.001169959 0.001168148 -0.002924162 3 6 0.001168173 -0.001168143 -0.002925048 4 1 -0.001168313 0.000769647 0.002924041 5 1 -0.000000708 0.000000385 -0.000000838 6 1 -0.000001322 0.000000634 0.000000930 7 1 0.000001393 -0.000000285 -0.000000264 8 1 0.000000228 -0.000000709 0.000001331 ------------------------------------------------------------------- Cartesian Forces: Max 0.002925048 RMS 0.001347626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002562739 RMS 0.000754680 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 306 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.96D-06 DEPred=-2.97D-06 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 2.16D-02 DXNew= 5.0454D-01 6.4874D-02 Trust test= 9.98D-01 RLast= 2.16D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01251 0.05226 0.05337 0.05441 0.15945 Eigenvalues --- 0.16000 0.16000 0.16000 0.16065 0.16540 Eigenvalues --- 0.28255 0.34628 0.34636 0.34636 0.34636 Eigenvalues --- 0.34637 0.354821000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.25132163D-02 Quartic linear search produced a step of 0.00016. Iteration 1 RMS(Cart)= 0.00001224 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06390 0.00000 0.00000 0.00000 0.00000 2.06390 R2 2.89900 0.00000 -0.00000 0.00000 0.00000 2.89901 R3 2.06283 -0.00000 0.00000 -0.00000 -0.00000 2.06283 R4 2.06538 -0.00000 0.00000 -0.00000 -0.00000 2.06538 R5 2.06390 0.00000 0.00000 0.00000 0.00000 2.06390 R6 2.06284 -0.00000 0.00000 -0.00000 -0.00000 2.06284 R7 2.06538 -0.00000 0.00000 -0.00000 -0.00000 2.06538 A1 1.94690 -0.00001 -0.00000 0.00003 0.00003 1.94693 A2 1.89240 -0.00083 0.00000 -0.00001 -0.00001 1.89240 A3 1.85466 0.00088 -0.00000 -0.00000 -0.00000 1.85466 A4 1.95623 -0.00046 0.00000 0.00000 0.00000 1.95623 A5 1.93613 0.00046 -0.00000 -0.00000 -0.00000 1.93613 A6 1.87303 0.00000 0.00000 -0.00002 -0.00002 1.87301 A7 1.94689 -0.00001 -0.00000 0.00003 0.00003 1.94692 A8 1.95623 -0.00046 0.00000 0.00000 0.00000 1.95624 A9 1.93613 0.00046 -0.00000 -0.00000 -0.00000 1.93613 A10 1.89240 -0.00083 0.00000 -0.00001 -0.00001 1.89239 A11 1.85466 0.00088 -0.00000 -0.00000 -0.00000 1.85466 A12 1.87303 0.00000 0.00000 -0.00002 -0.00002 1.87301 D1 2.66162 0.00256 0.00000 0.00000 0.00000 2.66163 D2 -1.49574 0.00115 0.00000 0.00001 0.00002 -1.49572 D3 0.59763 0.00117 0.00000 -0.00001 -0.00001 0.59762 D4 -1.49573 0.00115 0.00000 0.00001 0.00002 -1.49572 D5 0.63009 -0.00026 0.00000 0.00003 0.00003 0.63012 D6 2.72346 -0.00024 0.00000 0.00000 0.00000 2.72346 D7 0.59763 0.00117 0.00000 -0.00001 -0.00001 0.59762 D8 2.72346 -0.00024 0.00000 0.00000 0.00000 2.72346 D9 -1.46636 -0.00023 0.00000 -0.00002 -0.00002 -1.46638 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000034 0.001800 YES RMS Displacement 0.000012 0.001200 YES Predicted change in Energy=-7.677270D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0922 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5341 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0916 -DE/DX = 0.0 ! ! R4 R(2,6) 1.093 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0922 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0916 -DE/DX = 0.0 ! ! R7 R(3,8) 1.093 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.549 -DE/DX = 0.0 ! ! A2 A(1,2,5) 108.4266 -DE/DX = -0.0008 ! ! A3 A(1,2,6) 106.2643 -DE/DX = 0.0009 ! ! A4 A(3,2,5) 112.0836 -DE/DX = -0.0005 ! ! A5 A(3,2,6) 110.932 -DE/DX = 0.0005 ! ! A6 A(5,2,6) 107.3168 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.5488 -DE/DX = 0.0 ! ! A8 A(2,3,7) 112.084 -DE/DX = -0.0005 ! ! A9 A(2,3,8) 110.9323 -DE/DX = 0.0005 ! ! A10 A(4,3,7) 108.4263 -DE/DX = -0.0008 ! ! A11 A(4,3,8) 106.2644 -DE/DX = 0.0009 ! ! A12 A(7,3,8) 107.3166 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 152.4998 -DE/DX = 0.0026 ! ! D2 D(1,2,3,7) -85.6995 -DE/DX = 0.0012 ! ! D3 D(1,2,3,8) 34.2418 -DE/DX = 0.0012 ! ! D4 D(5,2,3,4) -85.6992 -DE/DX = 0.0012 ! ! D5 D(5,2,3,7) 36.1015 -DE/DX = -0.0003 ! ! D6 D(5,2,3,8) 156.0428 -DE/DX = -0.0002 ! ! D7 D(6,2,3,4) 34.2419 -DE/DX = 0.0012 ! ! D8 D(6,2,3,7) 156.0425 -DE/DX = -0.0002 ! ! D9 D(6,2,3,8) -84.0162 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00084941 RMS(Int)= 0.00126521 Iteration 2 RMS(Cart)= 0.00000106 RMS(Int)= 0.00126521 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126521 Iteration 1 RMS(Cart)= 0.00049954 RMS(Int)= 0.00074399 Iteration 2 RMS(Cart)= 0.00029383 RMS(Int)= 0.00082921 Iteration 3 RMS(Cart)= 0.00017283 RMS(Int)= 0.00094430 Iteration 4 RMS(Cart)= 0.00010166 RMS(Int)= 0.00102717 Iteration 5 RMS(Cart)= 0.00005980 RMS(Int)= 0.00107989 Iteration 6 RMS(Cart)= 0.00003517 RMS(Int)= 0.00111206 Iteration 7 RMS(Cart)= 0.00002069 RMS(Int)= 0.00113135 Iteration 8 RMS(Cart)= 0.00001217 RMS(Int)= 0.00114282 Iteration 9 RMS(Cart)= 0.00000716 RMS(Int)= 0.00114960 Iteration 10 RMS(Cart)= 0.00000421 RMS(Int)= 0.00115361 Iteration 11 RMS(Cart)= 0.00000248 RMS(Int)= 0.00115597 Iteration 12 RMS(Cart)= 0.00000146 RMS(Int)= 0.00115735 Iteration 13 RMS(Cart)= 0.00000086 RMS(Int)= 0.00115817 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.281538 -0.990264 0.732345 2 6 0 0.000961 -0.001644 1.100658 3 6 0 1.425453 0.001642 1.670076 4 1 0 1.883993 0.990264 1.597983 5 1 0 -0.736532 0.310698 1.842378 6 1 0 -0.083178 0.680580 0.250930 7 1 0 1.448453 -0.310695 2.715792 8 1 0 2.072149 -0.680581 1.112490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092168 0.000000 3 C 2.185643 1.534088 0.000000 4 H 3.059631 2.185640 1.092168 0.000000 5 H 1.769660 1.091605 2.190749 2.718215 0.000000 6 H 1.750094 1.092954 2.179656 2.404209 1.759657 7 H 2.718225 2.190754 1.091606 1.769657 2.433751 8 H 2.404216 2.179660 1.092954 1.750094 3.066604 6 7 8 6 H 0.000000 7 H 3.066605 0.000000 8 H 2.690814 1.759656 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.9548077 19.8412206 19.8154757 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1429242999 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.74D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000562 0.000253 -0.001407 Rot= 1.000000 -0.000021 0.000000 0.000053 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8566752054 A.U. after 6 cycles NFock= 6 Conv=0.29D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.001039236 -0.000684316 0.002622322 2 6 0.001038781 0.001032280 -0.002555153 3 6 0.001008813 -0.001032262 -0.002567324 4 1 -0.001054653 0.000684270 0.002615762 5 1 -0.000021875 0.000167791 0.000001281 6 1 0.000053737 -0.000169878 -0.000055361 7 1 0.000015278 -0.000167690 0.000015872 8 1 -0.000000846 0.000169805 -0.000077398 ------------------------------------------------------------------- Cartesian Forces: Max 0.002622322 RMS 0.001195868 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002269340 RMS 0.000670778 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 307 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01252 0.05244 0.05337 0.05425 0.15948 Eigenvalues --- 0.16000 0.16000 0.16000 0.16065 0.16540 Eigenvalues --- 0.28255 0.34628 0.34636 0.34636 0.34636 Eigenvalues --- 0.34637 0.354821000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.87070452D-06 EMin= 1.25153312D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00322534 RMS(Int)= 0.00000832 Iteration 2 RMS(Cart)= 0.00000756 RMS(Int)= 0.00000164 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000164 Iteration 1 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000072 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06390 0.00000 0.00000 0.00003 0.00003 2.06393 R2 2.89901 -0.00003 0.00000 -0.00033 -0.00033 2.89868 R3 2.06283 0.00006 0.00000 0.00003 0.00003 2.06287 R4 2.06538 -0.00007 0.00000 0.00002 0.00002 2.06540 R5 2.06390 0.00000 0.00000 0.00003 0.00003 2.06393 R6 2.06284 0.00006 0.00000 0.00003 0.00003 2.06287 R7 2.06538 -0.00007 0.00000 0.00002 0.00002 2.06540 A1 1.94689 -0.00002 0.00000 -0.00009 -0.00009 1.94680 A2 1.88956 -0.00070 0.00000 0.00283 0.00282 1.89238 A3 1.85764 0.00074 0.00000 -0.00276 -0.00277 1.85487 A4 1.95468 -0.00039 0.00000 0.00143 0.00142 1.95610 A5 1.93769 0.00039 0.00000 -0.00161 -0.00161 1.93608 A6 1.87303 0.00001 0.00000 0.00011 0.00011 1.87314 A7 1.94689 -0.00002 0.00000 -0.00009 -0.00009 1.94680 A8 1.95468 -0.00039 0.00000 0.00143 0.00142 1.95611 A9 1.93770 0.00039 0.00000 -0.00161 -0.00161 1.93608 A10 1.88955 -0.00070 0.00000 0.00283 0.00282 1.89238 A11 1.85764 0.00074 0.00000 -0.00276 -0.00277 1.85487 A12 1.87303 0.00001 0.00000 0.00011 0.00011 1.87314 D1 2.67035 0.00227 0.00000 0.00000 0.00000 2.67035 D2 -1.49180 0.00107 0.00000 0.00460 0.00460 -1.48720 D3 0.60159 0.00109 0.00000 0.00460 0.00460 0.60619 D4 -1.49180 0.00107 0.00000 0.00460 0.00460 -1.48719 D5 0.62924 -0.00012 0.00000 0.00920 0.00920 0.63844 D6 2.72263 -0.00010 0.00000 0.00920 0.00920 2.73183 D7 0.60159 0.00109 0.00000 0.00460 0.00460 0.60619 D8 2.72263 -0.00010 0.00000 0.00920 0.00920 2.73182 D9 -1.46716 -0.00008 0.00000 0.00919 0.00919 -1.45797 Item Value Threshold Converged? Maximum Force 0.000125 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.007315 0.001800 NO RMS Displacement 0.003226 0.001200 NO Predicted change in Energy=-2.948000D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.281600 -0.990683 0.733819 2 6 0 0.000522 -0.001886 1.101993 3 6 0 1.424851 0.001885 1.671346 4 1 0 1.883022 0.990683 1.599093 5 1 0 -0.737679 0.314569 1.841287 6 1 0 -0.080945 0.677155 0.249446 7 1 0 1.450036 -0.314566 2.715792 8 1 0 2.071554 -0.677155 1.109875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092183 0.000000 3 C 2.185434 1.533914 0.000000 4 H 3.059428 2.185431 1.092183 0.000000 5 H 1.771490 1.091623 2.191617 2.717326 0.000000 6 H 1.748303 1.092964 2.178350 2.403541 1.759752 7 H 2.717336 2.191622 1.091624 1.771488 2.438578 8 H 2.403549 2.178354 1.092964 1.748303 3.067616 6 7 8 6 H 0.000000 7 H 3.067617 0.000000 8 H 2.684724 1.759751 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.9485827 19.8478260 19.8173120 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1451140474 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.74D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000546 -0.000226 0.001367 Rot= 1.000000 0.000019 -0.000000 -0.000047 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8566781462 A.U. after 6 cycles NFock= 6 Conv=0.42D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.001163390 -0.000751212 0.002908826 2 6 0.001163929 0.001140037 -0.002908971 3 6 0.001162071 -0.001140033 -0.002909886 4 1 -0.001162208 0.000751183 0.002908893 5 1 -0.000000697 0.000000379 -0.000000837 6 1 -0.000001319 0.000000626 0.000000922 7 1 0.000001383 -0.000000279 -0.000000270 8 1 0.000000231 -0.000000701 0.000001323 ------------------------------------------------------------------- Cartesian Forces: Max 0.002909886 RMS 0.001338372 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002546709 RMS 0.000749987 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 307 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.94D-06 DEPred=-2.95D-06 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 2.15D-02 DXNew= 5.0454D-01 6.4587D-02 Trust test= 9.98D-01 RLast= 2.15D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01255 0.05228 0.05337 0.05442 0.15945 Eigenvalues --- 0.16000 0.16000 0.16000 0.16065 0.16540 Eigenvalues --- 0.28255 0.34628 0.34636 0.34636 0.34636 Eigenvalues --- 0.34637 0.354811000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.25481904D-02 Quartic linear search produced a step of 0.00017. Iteration 1 RMS(Cart)= 0.00001214 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06393 0.00000 0.00000 0.00000 0.00000 2.06393 R2 2.89868 0.00000 -0.00000 0.00000 0.00000 2.89868 R3 2.06287 -0.00000 0.00000 -0.00000 -0.00000 2.06287 R4 2.06540 -0.00000 0.00000 -0.00000 -0.00000 2.06540 R5 2.06393 0.00000 0.00000 0.00000 0.00000 2.06393 R6 2.06287 -0.00000 0.00000 -0.00000 -0.00000 2.06287 R7 2.06540 -0.00000 0.00000 -0.00000 -0.00000 2.06540 A1 1.94680 -0.00001 -0.00000 0.00003 0.00003 1.94683 A2 1.89238 -0.00083 0.00000 -0.00001 -0.00001 1.89238 A3 1.85487 0.00087 -0.00000 -0.00000 -0.00000 1.85487 A4 1.95610 -0.00045 0.00000 0.00000 0.00000 1.95610 A5 1.93608 0.00046 -0.00000 -0.00000 -0.00000 1.93608 A6 1.87314 0.00000 0.00000 -0.00002 -0.00002 1.87312 A7 1.94680 -0.00001 -0.00000 0.00003 0.00003 1.94682 A8 1.95611 -0.00045 0.00000 0.00000 0.00000 1.95611 A9 1.93608 0.00046 -0.00000 -0.00000 -0.00000 1.93608 A10 1.89238 -0.00083 0.00000 -0.00001 -0.00001 1.89237 A11 1.85487 0.00087 -0.00000 -0.00000 -0.00000 1.85487 A12 1.87314 0.00000 0.00000 -0.00002 -0.00002 1.87312 D1 2.67035 0.00255 0.00000 0.00000 0.00000 2.67035 D2 -1.48720 0.00114 0.00000 0.00001 0.00002 -1.48718 D3 0.60619 0.00116 0.00000 -0.00001 -0.00001 0.60618 D4 -1.48719 0.00114 0.00000 0.00001 0.00002 -1.48718 D5 0.63844 -0.00026 0.00000 0.00003 0.00003 0.63847 D6 2.73183 -0.00024 0.00000 0.00000 0.00000 2.73183 D7 0.60619 0.00116 0.00000 -0.00001 -0.00001 0.60618 D8 2.73182 -0.00024 0.00000 0.00000 0.00000 2.73183 D9 -1.45797 -0.00023 0.00000 -0.00002 -0.00002 -1.45799 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000034 0.001800 YES RMS Displacement 0.000012 0.001200 YES Predicted change in Energy=-7.634405D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0922 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5339 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0916 -DE/DX = 0.0 ! ! R4 R(2,6) 1.093 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0922 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0916 -DE/DX = 0.0 ! ! R7 R(3,8) 1.093 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.5433 -DE/DX = 0.0 ! ! A2 A(1,2,5) 108.4256 -DE/DX = -0.0008 ! ! A3 A(1,2,6) 106.2764 -DE/DX = 0.0009 ! ! A4 A(3,2,5) 112.0762 -DE/DX = -0.0005 ! ! A5 A(3,2,6) 110.9292 -DE/DX = 0.0005 ! ! A6 A(5,2,6) 107.3231 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.5431 -DE/DX = 0.0 ! ! A8 A(2,3,7) 112.0766 -DE/DX = -0.0005 ! ! A9 A(2,3,8) 110.9295 -DE/DX = 0.0005 ! ! A10 A(4,3,7) 108.4252 -DE/DX = -0.0008 ! ! A11 A(4,3,8) 106.2765 -DE/DX = 0.0009 ! ! A12 A(7,3,8) 107.3229 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 152.9998 -DE/DX = 0.0025 ! ! D2 D(1,2,3,7) -85.2103 -DE/DX = 0.0011 ! ! D3 D(1,2,3,8) 34.7321 -DE/DX = 0.0012 ! ! D4 D(5,2,3,4) -85.21 -DE/DX = 0.0011 ! ! D5 D(5,2,3,7) 36.5799 -DE/DX = -0.0003 ! ! D6 D(5,2,3,8) 156.5223 -DE/DX = -0.0002 ! ! D7 D(6,2,3,4) 34.7322 -DE/DX = 0.0012 ! ! D8 D(6,2,3,7) 156.522 -DE/DX = -0.0002 ! ! D9 D(6,2,3,8) -83.5356 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00084973 RMS(Int)= 0.00126524 Iteration 2 RMS(Cart)= 0.00000106 RMS(Int)= 0.00126524 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126524 Iteration 1 RMS(Cart)= 0.00049974 RMS(Int)= 0.00074404 Iteration 2 RMS(Cart)= 0.00029397 RMS(Int)= 0.00082927 Iteration 3 RMS(Cart)= 0.00017292 RMS(Int)= 0.00094437 Iteration 4 RMS(Cart)= 0.00010172 RMS(Int)= 0.00102726 Iteration 5 RMS(Cart)= 0.00005983 RMS(Int)= 0.00107999 Iteration 6 RMS(Cart)= 0.00003519 RMS(Int)= 0.00111217 Iteration 7 RMS(Cart)= 0.00002070 RMS(Int)= 0.00113147 Iteration 8 RMS(Cart)= 0.00001218 RMS(Int)= 0.00114294 Iteration 9 RMS(Cart)= 0.00000716 RMS(Int)= 0.00114973 Iteration 10 RMS(Cart)= 0.00000421 RMS(Int)= 0.00115373 Iteration 11 RMS(Cart)= 0.00000248 RMS(Int)= 0.00115609 Iteration 12 RMS(Cart)= 0.00000146 RMS(Int)= 0.00115748 Iteration 13 RMS(Cart)= 0.00000086 RMS(Int)= 0.00115830 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.282976 -0.991306 0.736355 2 6 0 0.001057 -0.001620 1.100651 3 6 0 1.425388 0.001618 1.670005 4 1 0 1.882271 0.991306 1.601879 5 1 0 -0.735855 0.314772 1.841256 6 1 0 -0.081944 0.677451 0.248276 7 1 0 1.448736 -0.314769 2.714513 8 1 0 2.073085 -0.677451 1.109717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092183 0.000000 3 C 2.185431 1.533915 0.000000 4 H 3.060748 2.185429 1.092183 0.000000 5 H 1.769674 1.091623 2.190517 2.714698 0.000000 6 H 1.750252 1.092964 2.179476 2.406011 1.759750 7 H 2.714708 2.190523 1.091624 1.769672 2.435434 8 H 2.406019 2.179479 1.092964 1.750253 3.067540 6 7 8 6 H 0.000000 7 H 3.067541 0.000000 8 H 2.687376 1.759750 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.9467072 19.8450622 19.8199572 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1449391483 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.74D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000563 0.000248 -0.001408 Rot= 1.000000 -0.000021 0.000000 0.000052 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8567289943 A.U. after 6 cycles NFock= 6 Conv=0.29D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.001033022 -0.000667266 0.002606644 2 6 0.001032623 0.001006868 -0.002539853 3 6 0.001002731 -0.001006850 -0.002551994 4 1 -0.001048348 0.000667220 0.002600122 5 1 -0.000021506 0.000167787 0.000000777 6 1 0.000053127 -0.000169983 -0.000054555 7 1 0.000015355 -0.000167687 0.000015252 8 1 -0.000000959 0.000169910 -0.000076393 ------------------------------------------------------------------- Cartesian Forces: Max 0.002606644 RMS 0.001186754 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002253352 RMS 0.000666104 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 308 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01255 0.05245 0.05337 0.05426 0.15949 Eigenvalues --- 0.16000 0.16000 0.16000 0.16065 0.16540 Eigenvalues --- 0.28255 0.34628 0.34636 0.34636 0.34636 Eigenvalues --- 0.34637 0.354811000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.83563740D-06 EMin= 1.25502904D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00321180 RMS(Int)= 0.00000825 Iteration 2 RMS(Cart)= 0.00000749 RMS(Int)= 0.00000162 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000162 Iteration 1 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000072 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06393 0.00000 0.00000 0.00003 0.00003 2.06396 R2 2.89868 -0.00003 0.00000 -0.00033 -0.00033 2.89835 R3 2.06287 0.00006 0.00000 0.00003 0.00003 2.06290 R4 2.06540 -0.00007 0.00000 0.00002 0.00002 2.06542 R5 2.06393 0.00000 0.00000 0.00003 0.00003 2.06396 R6 2.06287 0.00006 0.00000 0.00003 0.00003 2.06290 R7 2.06540 -0.00007 0.00000 0.00002 0.00002 2.06542 A1 1.94679 -0.00002 0.00000 -0.00009 -0.00009 1.94670 A2 1.88954 -0.00070 0.00000 0.00281 0.00281 1.89235 A3 1.85785 0.00074 0.00000 -0.00275 -0.00275 1.85510 A4 1.95455 -0.00038 0.00000 0.00142 0.00142 1.95596 A5 1.93765 0.00038 0.00000 -0.00161 -0.00161 1.93604 A6 1.87314 0.00001 0.00000 0.00011 0.00011 1.87325 A7 1.94679 -0.00002 0.00000 -0.00009 -0.00009 1.94670 A8 1.95455 -0.00038 0.00000 0.00142 0.00142 1.95597 A9 1.93765 0.00038 0.00000 -0.00161 -0.00161 1.93604 A10 1.88953 -0.00070 0.00000 0.00281 0.00281 1.89235 A11 1.85785 0.00074 0.00000 -0.00275 -0.00275 1.85510 A12 1.87314 0.00001 0.00000 0.00011 0.00011 1.87325 D1 2.67908 0.00225 0.00000 0.00000 0.00000 2.67908 D2 -1.48326 0.00107 0.00000 0.00458 0.00458 -1.47868 D3 0.61015 0.00109 0.00000 0.00458 0.00458 0.61473 D4 -1.48326 0.00107 0.00000 0.00458 0.00458 -1.47868 D5 0.63759 -0.00012 0.00000 0.00916 0.00916 0.64675 D6 2.73100 -0.00010 0.00000 0.00916 0.00916 2.74016 D7 0.61015 0.00109 0.00000 0.00458 0.00458 0.61473 D8 2.73100 -0.00010 0.00000 0.00916 0.00916 2.74015 D9 -1.45877 -0.00008 0.00000 0.00915 0.00915 -1.44962 Item Value Threshold Converged? Maximum Force 0.000124 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.007282 0.001800 NO RMS Displacement 0.003212 0.001200 NO Predicted change in Energy=-2.930392D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.283044 -0.991715 0.737821 2 6 0 0.000619 -0.001856 1.101980 3 6 0 1.424789 0.001855 1.671270 4 1 0 1.881310 0.991716 1.602988 5 1 0 -0.736991 0.318626 1.840155 6 1 0 -0.079722 0.674032 0.246814 7 1 0 1.450318 -0.318623 2.714498 8 1 0 2.072483 -0.674032 1.107126 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092198 0.000000 3 C 2.185224 1.533742 0.000000 4 H 3.060546 2.185221 1.092198 0.000000 5 H 1.771498 1.091641 2.191383 2.713816 0.000000 6 H 1.748469 1.092973 2.178176 2.405364 1.759845 7 H 2.713826 2.191388 1.091642 1.771495 2.440262 8 H 2.405372 2.178180 1.092973 1.748469 3.068525 6 7 8 6 H 0.000000 7 H 3.068526 0.000000 8 H 2.681305 1.759844 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.9405359 19.8515780 19.8218084 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1471093649 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.74D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000544 -0.000220 0.001362 Rot= 1.000000 0.000018 -0.000000 -0.000046 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8567319176 A.U. after 6 cycles NFock= 6 Conv=0.42D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.001156585 -0.000732431 0.002891681 2 6 0.001157114 0.001111450 -0.002891820 3 6 0.001155185 -0.001111446 -0.002892763 4 1 -0.001155319 0.000732403 0.002891784 5 1 -0.000000686 0.000000373 -0.000000836 6 1 -0.000001314 0.000000618 0.000000913 7 1 0.000001371 -0.000000273 -0.000000275 8 1 0.000000233 -0.000000693 0.000001315 ------------------------------------------------------------------- Cartesian Forces: Max 0.002892763 RMS 0.001328286 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002529046 RMS 0.000744812 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 308 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.92D-06 DEPred=-2.93D-06 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 2.14D-02 DXNew= 5.0454D-01 6.4304D-02 Trust test= 9.98D-01 RLast= 2.14D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01258 0.05230 0.05338 0.05442 0.15945 Eigenvalues --- 0.16000 0.16000 0.16000 0.16065 0.16540 Eigenvalues --- 0.28256 0.34628 0.34636 0.34636 0.34636 Eigenvalues --- 0.34637 0.354801000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.25830266D-02 Quartic linear search produced a step of 0.00018. Iteration 1 RMS(Cart)= 0.00001204 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06396 0.00000 0.00000 0.00000 0.00000 2.06396 R2 2.89835 0.00000 -0.00000 0.00000 0.00000 2.89835 R3 2.06290 -0.00000 0.00000 -0.00000 -0.00000 2.06290 R4 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R5 2.06396 0.00000 0.00000 0.00000 0.00000 2.06396 R6 2.06290 -0.00000 0.00000 -0.00000 -0.00000 2.06290 R7 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 A1 1.94670 -0.00001 -0.00000 0.00003 0.00003 1.94673 A2 1.89235 -0.00082 0.00000 -0.00001 -0.00001 1.89235 A3 1.85510 0.00086 -0.00000 -0.00000 -0.00000 1.85509 A4 1.95596 -0.00045 0.00000 0.00000 0.00000 1.95597 A5 1.93604 0.00045 -0.00000 -0.00000 -0.00000 1.93604 A6 1.87325 0.00000 0.00000 -0.00002 -0.00002 1.87323 A7 1.94670 -0.00001 -0.00000 0.00003 0.00003 1.94672 A8 1.95597 -0.00045 0.00000 0.00000 0.00000 1.95597 A9 1.93604 0.00045 -0.00000 -0.00000 -0.00000 1.93604 A10 1.89235 -0.00082 0.00000 -0.00001 -0.00001 1.89234 A11 1.85510 0.00086 -0.00000 -0.00000 -0.00000 1.85509 A12 1.87325 0.00000 0.00000 -0.00002 -0.00002 1.87323 D1 2.67908 0.00253 0.00000 0.00000 0.00000 2.67908 D2 -1.47868 0.00114 0.00000 0.00001 0.00002 -1.47867 D3 0.61473 0.00115 0.00000 -0.00001 -0.00001 0.61472 D4 -1.47868 0.00114 0.00000 0.00001 0.00002 -1.47866 D5 0.64675 -0.00026 0.00000 0.00003 0.00003 0.64678 D6 2.74016 -0.00024 0.00000 0.00000 0.00000 2.74016 D7 0.61473 0.00115 0.00000 -0.00001 -0.00001 0.61472 D8 2.74015 -0.00024 0.00000 0.00000 0.00000 2.74016 D9 -1.44962 -0.00023 0.00000 -0.00002 -0.00002 -1.44964 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000034 0.001800 YES RMS Displacement 0.000012 0.001200 YES Predicted change in Energy=-7.586737D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0922 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5337 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0916 -DE/DX = 0.0 ! ! R4 R(2,6) 1.093 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0922 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0916 -DE/DX = 0.0 ! ! R7 R(3,8) 1.093 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.5377 -DE/DX = 0.0 ! ! A2 A(1,2,5) 108.4237 -DE/DX = -0.0008 ! ! A3 A(1,2,6) 106.2892 -DE/DX = 0.0009 ! ! A4 A(3,2,5) 112.0685 -DE/DX = -0.0005 ! ! A5 A(3,2,6) 110.9269 -DE/DX = 0.0005 ! ! A6 A(5,2,6) 107.3294 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.5375 -DE/DX = 0.0 ! ! A8 A(2,3,7) 112.0688 -DE/DX = -0.0005 ! ! A9 A(2,3,8) 110.9272 -DE/DX = 0.0005 ! ! A10 A(4,3,7) 108.4234 -DE/DX = -0.0008 ! ! A11 A(4,3,8) 106.2892 -DE/DX = 0.0009 ! ! A12 A(7,3,8) 107.3292 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 153.4998 -DE/DX = 0.0025 ! ! D2 D(1,2,3,7) -84.7223 -DE/DX = 0.0011 ! ! D3 D(1,2,3,8) 35.2213 -DE/DX = 0.0012 ! ! D4 D(5,2,3,4) -84.7219 -DE/DX = 0.0011 ! ! D5 D(5,2,3,7) 37.056 -DE/DX = -0.0003 ! ! D6 D(5,2,3,8) 156.9995 -DE/DX = -0.0002 ! ! D7 D(6,2,3,4) 35.2214 -DE/DX = 0.0012 ! ! D8 D(6,2,3,7) 156.9993 -DE/DX = -0.0002 ! ! D9 D(6,2,3,8) -83.0572 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00085003 RMS(Int)= 0.00126527 Iteration 2 RMS(Cart)= 0.00000106 RMS(Int)= 0.00126527 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126527 Iteration 1 RMS(Cart)= 0.00049995 RMS(Int)= 0.00074410 Iteration 2 RMS(Cart)= 0.00029410 RMS(Int)= 0.00082933 Iteration 3 RMS(Cart)= 0.00017301 RMS(Int)= 0.00094445 Iteration 4 RMS(Cart)= 0.00010177 RMS(Int)= 0.00102735 Iteration 5 RMS(Cart)= 0.00005987 RMS(Int)= 0.00108009 Iteration 6 RMS(Cart)= 0.00003522 RMS(Int)= 0.00111228 Iteration 7 RMS(Cart)= 0.00002072 RMS(Int)= 0.00113159 Iteration 8 RMS(Cart)= 0.00001219 RMS(Int)= 0.00114306 Iteration 9 RMS(Cart)= 0.00000717 RMS(Int)= 0.00114985 Iteration 10 RMS(Cart)= 0.00000422 RMS(Int)= 0.00115386 Iteration 11 RMS(Cart)= 0.00000248 RMS(Int)= 0.00115622 Iteration 12 RMS(Cart)= 0.00000146 RMS(Int)= 0.00115761 Iteration 13 RMS(Cart)= 0.00000086 RMS(Int)= 0.00115843 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.284416 -0.992327 0.740362 2 6 0 0.001155 -0.001595 1.100637 3 6 0 1.425327 0.001593 1.669927 4 1 0 1.880552 0.992327 1.605775 5 1 0 -0.735168 0.318824 1.840123 6 1 0 -0.080727 0.674324 0.245641 7 1 0 1.449019 -0.318821 2.713218 8 1 0 2.074019 -0.674324 1.106968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092199 0.000000 3 C 2.185221 1.533743 0.000000 4 H 3.061843 2.185219 1.092199 0.000000 5 H 1.769681 1.091641 2.190283 2.711184 0.000000 6 H 1.750418 1.092973 2.179302 2.407843 1.759843 7 H 2.711194 2.190288 1.091642 1.769678 2.437121 8 H 2.407850 2.179305 1.092973 1.750418 3.068451 6 7 8 6 H 0.000000 7 H 3.068452 0.000000 8 H 2.683964 1.759843 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.9386699 19.8488592 19.8244075 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1469348722 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.74D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000564 0.000243 -0.001410 Rot= 1.000000 -0.000020 0.000000 0.000051 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8567823957 A.U. after 6 cycles NFock= 6 Conv=0.29D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.001026034 -0.000649908 0.002589007 2 6 0.001025672 0.000980967 -0.002522601 3 6 0.000995875 -0.000980948 -0.002534702 4 1 -0.001041254 0.000649862 0.002582531 5 1 -0.000021142 0.000167786 0.000000271 6 1 0.000052519 -0.000170081 -0.000053752 7 1 0.000015434 -0.000167686 0.000014636 8 1 -0.000001071 0.000170008 -0.000075391 ------------------------------------------------------------------- Cartesian Forces: Max 0.002589007 RMS 0.001176807 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002235731 RMS 0.000660951 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 309 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01259 0.05247 0.05338 0.05426 0.15949 Eigenvalues --- 0.16000 0.16000 0.16000 0.16065 0.16540 Eigenvalues --- 0.28256 0.34628 0.34636 0.34636 0.34636 Eigenvalues --- 0.34637 0.354801000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.80108789D-06 EMin= 1.25851105D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00319842 RMS(Int)= 0.00000818 Iteration 2 RMS(Cart)= 0.00000742 RMS(Int)= 0.00000161 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000161 Iteration 1 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000072 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06396 0.00000 0.00000 0.00003 0.00003 2.06399 R2 2.89835 -0.00003 0.00000 -0.00032 -0.00032 2.89803 R3 2.06290 0.00006 0.00000 0.00003 0.00003 2.06294 R4 2.06542 -0.00007 0.00000 0.00002 0.00002 2.06544 R5 2.06396 0.00000 0.00000 0.00003 0.00003 2.06399 R6 2.06290 0.00006 0.00000 0.00003 0.00003 2.06294 R7 2.06542 -0.00007 0.00000 0.00002 0.00002 2.06544 A1 1.94669 -0.00002 0.00000 -0.00009 -0.00009 1.94660 A2 1.88951 -0.00069 0.00000 0.00280 0.00280 1.89231 A3 1.85807 0.00073 0.00000 -0.00274 -0.00274 1.85533 A4 1.95441 -0.00038 0.00000 0.00141 0.00141 1.95582 A5 1.93760 0.00038 0.00000 -0.00160 -0.00160 1.93601 A6 1.87325 0.00001 0.00000 0.00011 0.00011 1.87336 A7 1.94669 -0.00002 0.00000 -0.00009 -0.00009 1.94660 A8 1.95442 -0.00038 0.00000 0.00141 0.00141 1.95583 A9 1.93761 0.00038 0.00000 -0.00160 -0.00160 1.93601 A10 1.88950 -0.00069 0.00000 0.00280 0.00280 1.89230 A11 1.85807 0.00073 0.00000 -0.00274 -0.00274 1.85533 A12 1.87325 0.00001 0.00000 0.00011 0.00011 1.87336 D1 2.68780 0.00224 0.00000 0.00000 0.00000 2.68780 D2 -1.47475 0.00106 0.00000 0.00456 0.00456 -1.47019 D3 0.61869 0.00108 0.00000 0.00456 0.00456 0.62325 D4 -1.47474 0.00106 0.00000 0.00456 0.00456 -1.47018 D5 0.64590 -0.00012 0.00000 0.00912 0.00912 0.65502 D6 2.73933 -0.00010 0.00000 0.00912 0.00912 2.74845 D7 0.61869 0.00108 0.00000 0.00456 0.00456 0.62325 D8 2.73933 -0.00010 0.00000 0.00912 0.00912 2.74844 D9 -1.45042 -0.00008 0.00000 0.00911 0.00911 -1.44131 Item Value Threshold Converged? Maximum Force 0.000124 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.007250 0.001800 NO RMS Displacement 0.003199 0.001200 NO Predicted change in Energy=-2.913035D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.284490 -0.992727 0.741820 2 6 0 0.000718 -0.001825 1.101961 3 6 0 1.424730 0.001824 1.671188 4 1 0 1.879601 0.992728 1.606883 5 1 0 -0.736293 0.322661 1.839012 6 1 0 -0.078515 0.670911 0.244199 7 1 0 1.450600 -0.322657 2.713189 8 1 0 2.073411 -0.670912 1.104400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092214 0.000000 3 C 2.185015 1.533572 0.000000 4 H 3.061642 2.185013 1.092214 0.000000 5 H 1.771497 1.091659 2.191146 2.710308 0.000000 6 H 1.748641 1.092981 2.178009 2.407216 1.759937 7 H 2.710318 2.191152 1.091661 1.771494 2.441950 8 H 2.407224 2.178013 1.092981 1.748641 3.069409 6 7 8 6 H 0.000000 7 H 3.069410 0.000000 8 H 2.677913 1.759937 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.9325556 19.8552833 19.8262708 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1490843159 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.74D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000542 -0.000215 0.001357 Rot= 1.000000 0.000018 -0.000000 -0.000045 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8567853017 A.U. after 6 cycles NFock= 6 Conv=0.41D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.001149004 -0.000713368 0.002872598 2 6 0.001149524 0.001082437 -0.002872730 3 6 0.001147526 -0.001082433 -0.002873701 4 1 -0.001147656 0.000713340 0.002872737 5 1 -0.000000675 0.000000368 -0.000000835 6 1 -0.000001307 0.000000610 0.000000903 7 1 0.000001358 -0.000000267 -0.000000279 8 1 0.000000234 -0.000000686 0.000001307 ------------------------------------------------------------------- Cartesian Forces: Max 0.002873701 RMS 0.001317381 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002509774 RMS 0.000739163 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 309 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.91D-06 DEPred=-2.91D-06 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 2.13D-02 DXNew= 5.0454D-01 6.4024D-02 Trust test= 9.98D-01 RLast= 2.13D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01262 0.05231 0.05339 0.05442 0.15945 Eigenvalues --- 0.16000 0.16000 0.16000 0.16065 0.16540 Eigenvalues --- 0.28256 0.34628 0.34636 0.34636 0.34636 Eigenvalues --- 0.34637 0.354791000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.26177021D-02 Quartic linear search produced a step of 0.00019. Iteration 1 RMS(Cart)= 0.00001193 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06399 0.00000 0.00000 0.00000 0.00000 2.06399 R2 2.89803 0.00000 -0.00000 0.00000 0.00000 2.89803 R3 2.06294 -0.00000 0.00000 -0.00000 -0.00000 2.06294 R4 2.06544 -0.00000 0.00000 -0.00000 -0.00000 2.06544 R5 2.06399 0.00000 0.00000 0.00000 0.00000 2.06399 R6 2.06294 -0.00000 0.00000 -0.00000 -0.00000 2.06294 R7 2.06544 -0.00000 0.00000 -0.00000 -0.00000 2.06544 A1 1.94660 -0.00001 -0.00000 0.00003 0.00003 1.94663 A2 1.89231 -0.00082 0.00000 -0.00001 -0.00001 1.89230 A3 1.85533 0.00086 -0.00000 -0.00000 -0.00000 1.85533 A4 1.95582 -0.00045 0.00000 0.00000 0.00000 1.95582 A5 1.93601 0.00045 -0.00000 -0.00000 -0.00000 1.93600 A6 1.87336 0.00000 0.00000 -0.00002 -0.00002 1.87334 A7 1.94660 -0.00001 -0.00000 0.00003 0.00003 1.94663 A8 1.95583 -0.00045 0.00000 0.00000 0.00000 1.95583 A9 1.93601 0.00045 -0.00000 -0.00000 -0.00000 1.93601 A10 1.89230 -0.00082 0.00000 -0.00001 -0.00001 1.89230 A11 1.85533 0.00086 -0.00000 -0.00000 -0.00000 1.85533 A12 1.87336 0.00000 0.00000 -0.00002 -0.00002 1.87334 D1 2.68780 0.00251 0.00000 0.00000 0.00000 2.68781 D2 -1.47019 0.00113 0.00000 0.00001 0.00002 -1.47017 D3 0.62325 0.00114 0.00000 -0.00001 -0.00001 0.62324 D4 -1.47018 0.00113 0.00000 0.00001 0.00002 -1.47016 D5 0.65502 -0.00025 0.00000 0.00003 0.00003 0.65505 D6 2.74845 -0.00024 0.00000 0.00000 0.00000 2.74845 D7 0.62325 0.00114 0.00000 -0.00001 -0.00001 0.62324 D8 2.74844 -0.00024 0.00000 0.00000 0.00000 2.74845 D9 -1.44131 -0.00022 0.00000 -0.00002 -0.00002 -1.44133 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000033 0.001800 YES RMS Displacement 0.000012 0.001200 YES Predicted change in Energy=-7.534316D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0922 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5336 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0917 -DE/DX = 0.0 ! ! R4 R(2,6) 1.093 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0922 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0917 -DE/DX = 0.0 ! ! R7 R(3,8) 1.093 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.5321 -DE/DX = 0.0 ! ! A2 A(1,2,5) 108.4212 -DE/DX = -0.0008 ! ! A3 A(1,2,6) 106.3026 -DE/DX = 0.0009 ! ! A4 A(3,2,5) 112.0604 -DE/DX = -0.0004 ! ! A5 A(3,2,6) 110.925 -DE/DX = 0.0005 ! ! A6 A(5,2,6) 107.3356 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.5319 -DE/DX = 0.0 ! ! A8 A(2,3,7) 112.0607 -DE/DX = -0.0004 ! ! A9 A(2,3,8) 110.9253 -DE/DX = 0.0005 ! ! A10 A(4,3,7) 108.4209 -DE/DX = -0.0008 ! ! A11 A(4,3,8) 106.3026 -DE/DX = 0.0009 ! ! A12 A(7,3,8) 107.3355 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 153.9998 -DE/DX = 0.0025 ! ! D2 D(1,2,3,7) -84.2354 -DE/DX = 0.0011 ! ! D3 D(1,2,3,8) 35.7093 -DE/DX = 0.0011 ! ! D4 D(5,2,3,4) -84.2351 -DE/DX = 0.0011 ! ! D5 D(5,2,3,7) 37.5297 -DE/DX = -0.0003 ! ! D6 D(5,2,3,8) 157.4744 -DE/DX = -0.0002 ! ! D7 D(6,2,3,4) 35.7094 -DE/DX = 0.0011 ! ! D8 D(6,2,3,7) 157.4742 -DE/DX = -0.0002 ! ! D9 D(6,2,3,8) -82.5811 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00085033 RMS(Int)= 0.00126531 Iteration 2 RMS(Cart)= 0.00000106 RMS(Int)= 0.00126531 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126531 Iteration 1 RMS(Cart)= 0.00050015 RMS(Int)= 0.00074416 Iteration 2 RMS(Cart)= 0.00029424 RMS(Int)= 0.00082940 Iteration 3 RMS(Cart)= 0.00017310 RMS(Int)= 0.00094452 Iteration 4 RMS(Cart)= 0.00010183 RMS(Int)= 0.00102744 Iteration 5 RMS(Cart)= 0.00005990 RMS(Int)= 0.00108019 Iteration 6 RMS(Cart)= 0.00003524 RMS(Int)= 0.00111239 Iteration 7 RMS(Cart)= 0.00002073 RMS(Int)= 0.00113170 Iteration 8 RMS(Cart)= 0.00001220 RMS(Int)= 0.00114318 Iteration 9 RMS(Cart)= 0.00000717 RMS(Int)= 0.00114998 Iteration 10 RMS(Cart)= 0.00000422 RMS(Int)= 0.00115399 Iteration 11 RMS(Cart)= 0.00000248 RMS(Int)= 0.00115635 Iteration 12 RMS(Cart)= 0.00000146 RMS(Int)= 0.00115774 Iteration 13 RMS(Cart)= 0.00000086 RMS(Int)= 0.00115856 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.285858 -0.993328 0.744367 2 6 0 0.001254 -0.001569 1.100617 3 6 0 1.425269 0.001567 1.669844 4 1 0 1.878836 0.993328 1.609670 5 1 0 -0.734470 0.322854 1.838979 6 1 0 -0.079524 0.671198 0.243023 7 1 0 1.449302 -0.322851 2.711908 8 1 0 2.074953 -0.671198 1.104243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092215 0.000000 3 C 2.185013 1.533573 0.000000 4 H 3.062916 2.185010 1.092215 0.000000 5 H 1.769680 1.091659 2.190046 2.707672 0.000000 6 H 1.750591 1.092981 2.179134 2.409703 1.759936 7 H 2.707682 2.190052 1.091661 1.769677 2.438811 8 H 2.409711 2.179138 1.092981 1.750591 3.069338 6 7 8 6 H 0.000000 7 H 3.069339 0.000000 8 H 2.680579 1.759935 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.9307005 19.8526098 19.8288236 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1489103595 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.74D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000564 0.000239 -0.001411 Rot= 1.000000 -0.000020 0.000000 0.000050 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8568353755 A.U. after 6 cycles NFock= 6 Conv=0.29D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.001018280 -0.000632276 0.002569437 2 6 0.001017938 0.000954628 -0.002503417 3 6 0.000988256 -0.000954608 -0.002515470 4 1 -0.001033381 0.000632230 0.002563011 5 1 -0.000020782 0.000167788 -0.000000236 6 1 0.000051916 -0.000170173 -0.000052954 7 1 0.000015517 -0.000167688 0.000014023 8 1 -0.000001183 0.000170100 -0.000074392 ------------------------------------------------------------------- Cartesian Forces: Max 0.002569437 RMS 0.001166038 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002216500 RMS 0.000655325 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 310 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01262 0.05248 0.05339 0.05426 0.15949 Eigenvalues --- 0.16000 0.16000 0.16000 0.16065 0.16540 Eigenvalues --- 0.28256 0.34628 0.34636 0.34636 0.34636 Eigenvalues --- 0.34637 0.354791000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.76706867D-06 EMin= 1.26197687D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00318518 RMS(Int)= 0.00000811 Iteration 2 RMS(Cart)= 0.00000736 RMS(Int)= 0.00000159 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000159 Iteration 1 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000072 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06399 0.00000 0.00000 0.00003 0.00003 2.06402 R2 2.89803 -0.00003 0.00000 -0.00032 -0.00032 2.89771 R3 2.06294 0.00006 0.00000 0.00004 0.00004 2.06297 R4 2.06544 -0.00007 0.00000 0.00002 0.00002 2.06545 R5 2.06399 0.00000 0.00000 0.00003 0.00003 2.06402 R6 2.06294 0.00006 0.00000 0.00004 0.00004 2.06297 R7 2.06544 -0.00007 0.00000 0.00002 0.00002 2.06545 A1 1.94660 -0.00002 0.00000 -0.00009 -0.00009 1.94650 A2 1.88946 -0.00068 0.00000 0.00279 0.00279 1.89225 A3 1.85831 0.00072 0.00000 -0.00273 -0.00273 1.85557 A4 1.95427 -0.00038 0.00000 0.00141 0.00141 1.95568 A5 1.93757 0.00038 0.00000 -0.00159 -0.00159 1.93598 A6 1.87336 0.00001 0.00000 0.00011 0.00011 1.87347 A7 1.94659 -0.00002 0.00000 -0.00009 -0.00009 1.94650 A8 1.95428 -0.00038 0.00000 0.00141 0.00141 1.95568 A9 1.93758 0.00038 0.00000 -0.00159 -0.00159 1.93599 A10 1.88946 -0.00068 0.00000 0.00279 0.00279 1.89224 A11 1.85831 0.00072 0.00000 -0.00273 -0.00273 1.85557 A12 1.87336 0.00001 0.00000 0.00011 0.00011 1.87347 D1 2.69653 0.00222 0.00000 0.00000 0.00000 2.69653 D2 -1.46625 0.00105 0.00000 0.00454 0.00454 -1.46171 D3 0.62721 0.00107 0.00000 0.00454 0.00454 0.63174 D4 -1.46624 0.00105 0.00000 0.00454 0.00454 -1.46170 D5 0.65417 -0.00012 0.00000 0.00908 0.00908 0.66325 D6 2.74762 -0.00010 0.00000 0.00908 0.00908 2.75670 D7 0.62721 0.00107 0.00000 0.00454 0.00454 0.63175 D8 2.74762 -0.00010 0.00000 0.00908 0.00908 2.75669 D9 -1.44211 -0.00008 0.00000 0.00907 0.00907 -1.43304 Item Value Threshold Converged? Maximum Force 0.000124 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.007217 0.001800 NO RMS Displacement 0.003186 0.001200 NO Predicted change in Energy=-2.895936D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.285938 -0.993719 0.745817 2 6 0 0.000818 -0.001794 1.101936 3 6 0 1.424675 0.001792 1.671100 4 1 0 1.877894 0.993719 1.610776 5 1 0 -0.735584 0.326673 1.837858 6 1 0 -0.077324 0.667793 0.241602 7 1 0 1.450882 -0.326670 2.711864 8 1 0 2.074338 -0.667793 1.101697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092230 0.000000 3 C 2.184809 1.533405 0.000000 4 H 3.062717 2.184807 1.092230 0.000000 5 H 1.771489 1.091678 2.190907 2.706803 0.000000 6 H 1.748821 1.092989 2.177848 2.409096 1.760029 7 H 2.706813 2.190913 1.091679 1.771486 2.443640 8 H 2.409104 2.177852 1.092989 1.748821 3.070270 6 7 8 6 H 0.000000 7 H 3.070271 0.000000 8 H 2.674547 1.760028 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.9246467 19.8589404 19.8306962 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1510378241 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.74D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000540 -0.000209 0.001352 Rot= 1.000000 0.000017 -0.000000 -0.000044 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8568382646 A.U. after 6 cycles NFock= 6 Conv=0.41D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.001140657 -0.000694056 0.002851600 2 6 0.001141166 0.001053049 -0.002851727 3 6 0.001139102 -0.001053045 -0.002852722 4 1 -0.001139229 0.000694029 0.002851775 5 1 -0.000000664 0.000000362 -0.000000835 6 1 -0.000001299 0.000000601 0.000000892 7 1 0.000001344 -0.000000261 -0.000000282 8 1 0.000000236 -0.000000678 0.000001299 ------------------------------------------------------------------- Cartesian Forces: Max 0.002852722 RMS 0.001305670 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002488918 RMS 0.000733048 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 310 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.89D-06 DEPred=-2.90D-06 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 2.12D-02 DXNew= 5.0454D-01 6.3748D-02 Trust test= 9.98D-01 RLast= 2.12D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01265 0.05233 0.05340 0.05443 0.15945 Eigenvalues --- 0.16000 0.16000 0.16000 0.16065 0.16540 Eigenvalues --- 0.28257 0.34628 0.34636 0.34636 0.34636 Eigenvalues --- 0.34637 0.354781000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.26521913D-02 Quartic linear search produced a step of 0.00021. Iteration 1 RMS(Cart)= 0.00001181 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06402 0.00000 0.00000 0.00000 0.00000 2.06402 R2 2.89771 0.00000 -0.00000 0.00000 0.00000 2.89772 R3 2.06297 -0.00000 0.00000 -0.00000 -0.00000 2.06297 R4 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R5 2.06402 0.00000 0.00000 0.00000 0.00000 2.06402 R6 2.06297 -0.00000 0.00000 -0.00000 -0.00000 2.06297 R7 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 A1 1.94650 -0.00001 -0.00000 0.00003 0.00003 1.94653 A2 1.89225 -0.00081 0.00000 -0.00001 -0.00001 1.89225 A3 1.85557 0.00085 -0.00000 -0.00000 -0.00001 1.85557 A4 1.95568 -0.00044 0.00000 0.00000 0.00000 1.95568 A5 1.93598 0.00045 -0.00000 -0.00000 -0.00000 1.93598 A6 1.87347 0.00000 0.00000 -0.00002 -0.00002 1.87345 A7 1.94650 -0.00001 -0.00000 0.00003 0.00003 1.94653 A8 1.95568 -0.00044 0.00000 0.00000 0.00000 1.95568 A9 1.93599 0.00045 -0.00000 -0.00000 -0.00000 1.93598 A10 1.89224 -0.00081 0.00000 -0.00001 -0.00001 1.89224 A11 1.85557 0.00085 -0.00000 -0.00000 -0.00000 1.85557 A12 1.87347 0.00000 0.00000 -0.00002 -0.00002 1.87345 D1 2.69653 0.00249 0.00000 0.00000 0.00000 2.69653 D2 -1.46171 0.00112 0.00000 0.00001 0.00002 -1.46169 D3 0.63174 0.00113 0.00000 -0.00001 -0.00001 0.63174 D4 -1.46170 0.00112 0.00000 0.00001 0.00002 -1.46169 D5 0.66325 -0.00025 0.00000 0.00003 0.00003 0.66327 D6 2.75670 -0.00024 0.00000 0.00000 0.00000 2.75670 D7 0.63175 0.00113 0.00000 -0.00001 -0.00001 0.63174 D8 2.75669 -0.00024 0.00000 0.00000 0.00000 2.75670 D9 -1.43304 -0.00022 0.00000 -0.00002 -0.00002 -1.43306 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000033 0.001800 YES RMS Displacement 0.000012 0.001200 YES Predicted change in Energy=-7.477197D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0922 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5334 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0917 -DE/DX = 0.0 ! ! R4 R(2,6) 1.093 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0922 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0917 -DE/DX = 0.0 ! ! R7 R(3,8) 1.093 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.5265 -DE/DX = 0.0 ! ! A2 A(1,2,5) 108.418 -DE/DX = -0.0008 ! ! A3 A(1,2,6) 106.3166 -DE/DX = 0.0009 ! ! A4 A(3,2,5) 112.0519 -DE/DX = -0.0004 ! ! A5 A(3,2,6) 110.9235 -DE/DX = 0.0004 ! ! A6 A(5,2,6) 107.3419 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.5263 -DE/DX = 0.0 ! ! A8 A(2,3,7) 112.0523 -DE/DX = -0.0004 ! ! A9 A(2,3,8) 110.9238 -DE/DX = 0.0004 ! ! A10 A(4,3,7) 108.4176 -DE/DX = -0.0008 ! ! A11 A(4,3,8) 106.3166 -DE/DX = 0.0009 ! ! A12 A(7,3,8) 107.3417 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 154.4998 -DE/DX = 0.0025 ! ! D2 D(1,2,3,7) -83.7497 -DE/DX = 0.0011 ! ! D3 D(1,2,3,8) 36.1963 -DE/DX = 0.0011 ! ! D4 D(5,2,3,4) -83.7493 -DE/DX = 0.0011 ! ! D5 D(5,2,3,7) 38.0012 -DE/DX = -0.0003 ! ! D6 D(5,2,3,8) 157.9471 -DE/DX = -0.0002 ! ! D7 D(6,2,3,4) 36.1964 -DE/DX = 0.0011 ! ! D8 D(6,2,3,7) 157.9469 -DE/DX = -0.0002 ! ! D9 D(6,2,3,8) -82.1071 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00085062 RMS(Int)= 0.00126534 Iteration 2 RMS(Cart)= 0.00000106 RMS(Int)= 0.00126534 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126534 Iteration 1 RMS(Cart)= 0.00050034 RMS(Int)= 0.00074421 Iteration 2 RMS(Cart)= 0.00029437 RMS(Int)= 0.00082946 Iteration 3 RMS(Cart)= 0.00017318 RMS(Int)= 0.00094460 Iteration 4 RMS(Cart)= 0.00010188 RMS(Int)= 0.00102752 Iteration 5 RMS(Cart)= 0.00005994 RMS(Int)= 0.00108029 Iteration 6 RMS(Cart)= 0.00003526 RMS(Int)= 0.00111251 Iteration 7 RMS(Cart)= 0.00002075 RMS(Int)= 0.00113182 Iteration 8 RMS(Cart)= 0.00001220 RMS(Int)= 0.00114331 Iteration 9 RMS(Cart)= 0.00000718 RMS(Int)= 0.00115010 Iteration 10 RMS(Cart)= 0.00000422 RMS(Int)= 0.00115411 Iteration 11 RMS(Cart)= 0.00000249 RMS(Int)= 0.00115648 Iteration 12 RMS(Cart)= 0.00000146 RMS(Int)= 0.00115787 Iteration 13 RMS(Cart)= 0.00000086 RMS(Int)= 0.00115869 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.287301 -0.994309 0.748369 2 6 0 0.001355 -0.001542 1.100590 3 6 0 1.425214 0.001541 1.669755 4 1 0 1.877123 0.994309 1.613565 5 1 0 -0.733762 0.326863 1.837824 6 1 0 -0.078338 0.668075 0.240423 7 1 0 1.449585 -0.326860 2.710583 8 1 0 2.075886 -0.668075 1.101542 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092231 0.000000 3 C 2.184806 1.533406 0.000000 4 H 3.063967 2.184804 1.092231 0.000000 5 H 1.769671 1.091678 2.189807 2.704162 0.000000 6 H 1.750770 1.092989 2.178974 2.411592 1.760028 7 H 2.704172 2.189813 1.091679 1.769668 2.440505 8 H 2.411600 2.178978 1.092989 1.750769 3.070201 6 7 8 6 H 0.000000 7 H 3.070201 0.000000 8 H 2.677219 1.760027 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.9228040 19.8563125 19.8332025 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1508645256 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.74D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000565 0.000234 -0.001412 Rot= 1.000000 -0.000020 0.000000 0.000049 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8568879005 A.U. after 6 cycles NFock= 6 Conv=0.29D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.001009770 -0.000614403 0.002547954 2 6 0.001009430 0.000927902 -0.002482327 3 6 0.000979883 -0.000927882 -0.002494322 4 1 -0.001024739 0.000614357 0.002541587 5 1 -0.000020428 0.000167794 -0.000000746 6 1 0.000051316 -0.000170259 -0.000052160 7 1 0.000015603 -0.000167692 0.000013412 8 1 -0.000001295 0.000170184 -0.000073398 ------------------------------------------------------------------- Cartesian Forces: Max 0.002547954 RMS 0.001154464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002195684 RMS 0.000649234 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 311 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01265 0.05250 0.05340 0.05427 0.15949 Eigenvalues --- 0.16000 0.16000 0.16000 0.16065 0.16540 Eigenvalues --- 0.28257 0.34628 0.34636 0.34636 0.34636 Eigenvalues --- 0.34637 0.354781000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.73359379D-06 EMin= 1.26542394D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00317211 RMS(Int)= 0.00000804 Iteration 2 RMS(Cart)= 0.00000730 RMS(Int)= 0.00000158 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000158 Iteration 1 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000072 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06402 0.00000 0.00000 0.00003 0.00003 2.06404 R2 2.89772 -0.00003 0.00000 -0.00032 -0.00032 2.89740 R3 2.06297 0.00006 0.00000 0.00004 0.00004 2.06301 R4 2.06545 -0.00007 0.00000 0.00001 0.00001 2.06546 R5 2.06402 0.00000 0.00000 0.00003 0.00003 2.06404 R6 2.06297 0.00006 0.00000 0.00004 0.00004 2.06301 R7 2.06545 -0.00007 0.00000 0.00001 0.00001 2.06546 A1 1.94650 -0.00002 0.00000 -0.00009 -0.00009 1.94641 A2 1.88941 -0.00068 0.00000 0.00278 0.00278 1.89218 A3 1.85855 0.00072 0.00000 -0.00272 -0.00272 1.85583 A4 1.95412 -0.00038 0.00000 0.00140 0.00140 1.95552 A5 1.93755 0.00037 0.00000 -0.00158 -0.00158 1.93596 A6 1.87347 0.00001 0.00000 0.00011 0.00011 1.87358 A7 1.94649 -0.00002 0.00000 -0.00009 -0.00009 1.94640 A8 1.95413 -0.00038 0.00000 0.00140 0.00140 1.95553 A9 1.93755 0.00037 0.00000 -0.00158 -0.00158 1.93597 A10 1.88940 -0.00068 0.00000 0.00278 0.00278 1.89217 A11 1.85855 0.00072 0.00000 -0.00272 -0.00272 1.85583 A12 1.87346 0.00001 0.00000 0.00011 0.00011 1.87357 D1 2.70526 0.00220 0.00000 0.00000 0.00000 2.70526 D2 -1.45777 0.00104 0.00000 0.00452 0.00452 -1.45325 D3 0.63571 0.00106 0.00000 0.00452 0.00452 0.64023 D4 -1.45776 0.00104 0.00000 0.00452 0.00452 -1.45324 D5 0.66239 -0.00011 0.00000 0.00904 0.00904 0.67143 D6 2.75587 -0.00009 0.00000 0.00904 0.00904 2.76491 D7 0.63571 0.00106 0.00000 0.00452 0.00452 0.64023 D8 2.75587 -0.00009 0.00000 0.00904 0.00904 2.76490 D9 -1.43384 -0.00007 0.00000 0.00904 0.00903 -1.42481 Item Value Threshold Converged? Maximum Force 0.000124 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.007185 0.001800 NO RMS Displacement 0.003173 0.001200 NO Predicted change in Energy=-2.879100D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.287388 -0.994691 0.749812 2 6 0 0.000920 -0.001761 1.101904 3 6 0 1.424623 0.001759 1.671007 4 1 0 1.876191 0.994690 1.614670 5 1 0 -0.734865 0.330665 1.836693 6 1 0 -0.076149 0.664676 0.239023 7 1 0 1.451164 -0.330662 2.710524 8 1 0 2.075266 -0.664676 1.099019 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092245 0.000000 3 C 2.184604 1.533239 0.000000 4 H 3.063771 2.184602 1.092245 0.000000 5 H 1.771472 1.091696 2.190666 2.703301 0.000000 6 H 1.749006 1.092997 2.177695 2.411005 1.760120 7 H 2.703311 2.190672 1.091698 1.771469 2.445334 8 H 2.411014 2.177699 1.092997 1.749006 3.071107 6 7 8 6 H 0.000000 7 H 3.071108 0.000000 8 H 2.671208 1.760119 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.9168137 19.8625478 19.8350819 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1529688340 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.74D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000538 -0.000204 0.001347 Rot= 1.000000 0.000017 -0.000000 -0.000043 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8568907728 A.U. after 6 cycles NFock= 6 Conv=0.41D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.001131552 -0.000674528 0.002828711 2 6 0.001132052 0.001023336 -0.002828835 3 6 0.001129923 -0.001023333 -0.002829852 4 1 -0.001130047 0.000674501 0.002828924 5 1 -0.000000653 0.000000357 -0.000000835 6 1 -0.000001288 0.000000593 0.000000880 7 1 0.000001328 -0.000000255 -0.000000285 8 1 0.000000237 -0.000000670 0.000001291 ------------------------------------------------------------------- Cartesian Forces: Max 0.002829852 RMS 0.001293169 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002466502 RMS 0.000726472 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 311 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.87D-06 DEPred=-2.88D-06 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 2.12D-02 DXNew= 5.0454D-01 6.3476D-02 Trust test= 9.98D-01 RLast= 2.12D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01269 0.05235 0.05340 0.05443 0.15946 Eigenvalues --- 0.16000 0.16000 0.16000 0.16065 0.16540 Eigenvalues --- 0.28257 0.34628 0.34636 0.34636 0.34636 Eigenvalues --- 0.34637 0.354771000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.26864715D-02 Quartic linear search produced a step of 0.00022. Iteration 1 RMS(Cart)= 0.00001169 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06404 0.00000 0.00000 -0.00000 0.00000 2.06404 R2 2.89740 0.00000 -0.00000 0.00000 0.00000 2.89740 R3 2.06301 -0.00000 0.00000 -0.00000 -0.00000 2.06301 R4 2.06546 -0.00000 0.00000 -0.00000 -0.00000 2.06546 R5 2.06404 0.00000 0.00000 0.00000 0.00000 2.06404 R6 2.06301 -0.00000 0.00000 -0.00000 -0.00000 2.06301 R7 2.06546 -0.00000 0.00000 -0.00000 -0.00000 2.06546 A1 1.94641 -0.00001 -0.00000 0.00003 0.00003 1.94643 A2 1.89218 -0.00080 0.00000 -0.00001 -0.00001 1.89218 A3 1.85583 0.00084 -0.00000 -0.00000 -0.00001 1.85583 A4 1.95552 -0.00044 0.00000 0.00000 0.00000 1.95552 A5 1.93596 0.00044 -0.00000 -0.00000 -0.00000 1.93596 A6 1.87358 0.00000 0.00000 -0.00002 -0.00002 1.87356 A7 1.94640 -0.00001 -0.00000 0.00003 0.00003 1.94643 A8 1.95553 -0.00044 0.00000 0.00000 0.00000 1.95553 A9 1.93597 0.00044 -0.00000 -0.00000 -0.00000 1.93597 A10 1.89217 -0.00080 0.00000 -0.00001 -0.00001 1.89217 A11 1.85583 0.00084 -0.00000 -0.00000 -0.00001 1.85583 A12 1.87357 0.00000 0.00000 -0.00002 -0.00002 1.87356 D1 2.70526 0.00247 0.00000 0.00000 0.00000 2.70526 D2 -1.45325 0.00111 0.00000 0.00001 0.00002 -1.45323 D3 0.64023 0.00112 0.00000 -0.00001 -0.00001 0.64022 D4 -1.45324 0.00111 0.00000 0.00001 0.00002 -1.45323 D5 0.67143 -0.00025 0.00000 0.00003 0.00003 0.67146 D6 2.76491 -0.00023 0.00000 0.00000 0.00000 2.76491 D7 0.64023 0.00112 0.00000 -0.00001 -0.00001 0.64022 D8 2.76490 -0.00023 0.00000 0.00000 0.00000 2.76491 D9 -1.42481 -0.00022 0.00000 -0.00002 -0.00002 -1.42482 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000032 0.001800 YES RMS Displacement 0.000012 0.001200 YES Predicted change in Energy=-7.415435D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0922 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5332 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0917 -DE/DX = 0.0 ! ! R4 R(2,6) 1.093 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0922 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0917 -DE/DX = 0.0 ! ! R7 R(3,8) 1.093 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.5209 -DE/DX = 0.0 ! ! A2 A(1,2,5) 108.414 -DE/DX = -0.0008 ! ! A3 A(1,2,6) 106.3313 -DE/DX = 0.0008 ! ! A4 A(3,2,5) 112.0432 -DE/DX = -0.0004 ! ! A5 A(3,2,6) 110.9225 -DE/DX = 0.0004 ! ! A6 A(5,2,6) 107.348 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.5207 -DE/DX = 0.0 ! ! A8 A(2,3,7) 112.0436 -DE/DX = -0.0004 ! ! A9 A(2,3,8) 110.9229 -DE/DX = 0.0004 ! ! A10 A(4,3,7) 108.4136 -DE/DX = -0.0008 ! ! A11 A(4,3,8) 106.3312 -DE/DX = 0.0008 ! ! A12 A(7,3,8) 107.3479 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 154.9998 -DE/DX = 0.0025 ! ! D2 D(1,2,3,7) -83.2651 -DE/DX = 0.0011 ! ! D3 D(1,2,3,8) 36.6822 -DE/DX = 0.0011 ! ! D4 D(5,2,3,4) -83.2647 -DE/DX = 0.0011 ! ! D5 D(5,2,3,7) 38.4704 -DE/DX = -0.0002 ! ! D6 D(5,2,3,8) 158.4176 -DE/DX = -0.0002 ! ! D7 D(6,2,3,4) 36.6823 -DE/DX = 0.0011 ! ! D8 D(6,2,3,7) 158.4174 -DE/DX = -0.0002 ! ! D9 D(6,2,3,8) -81.6353 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00085091 RMS(Int)= 0.00126537 Iteration 2 RMS(Cart)= 0.00000106 RMS(Int)= 0.00126537 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126537 Iteration 1 RMS(Cart)= 0.00050054 RMS(Int)= 0.00074427 Iteration 2 RMS(Cart)= 0.00029449 RMS(Int)= 0.00082952 Iteration 3 RMS(Cart)= 0.00017326 RMS(Int)= 0.00094467 Iteration 4 RMS(Cart)= 0.00010194 RMS(Int)= 0.00102761 Iteration 5 RMS(Cart)= 0.00005997 RMS(Int)= 0.00108040 Iteration 6 RMS(Cart)= 0.00003529 RMS(Int)= 0.00111262 Iteration 7 RMS(Cart)= 0.00002076 RMS(Int)= 0.00113194 Iteration 8 RMS(Cart)= 0.00001221 RMS(Int)= 0.00114343 Iteration 9 RMS(Cart)= 0.00000719 RMS(Int)= 0.00115023 Iteration 10 RMS(Cart)= 0.00000423 RMS(Int)= 0.00115424 Iteration 11 RMS(Cart)= 0.00000249 RMS(Int)= 0.00115660 Iteration 12 RMS(Cart)= 0.00000146 RMS(Int)= 0.00115800 Iteration 13 RMS(Cart)= 0.00000086 RMS(Int)= 0.00115882 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.288747 -0.995269 0.752369 2 6 0 0.001457 -0.001514 1.100557 3 6 0 1.425162 0.001513 1.669661 4 1 0 1.875413 0.995269 1.617459 5 1 0 -0.733043 0.330849 1.836658 6 1 0 -0.077168 0.664953 0.237840 7 1 0 1.449868 -0.330846 2.709243 8 1 0 2.076819 -0.664953 1.098864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092246 0.000000 3 C 2.184601 1.533240 0.000000 4 H 3.064997 2.184599 1.092246 0.000000 5 H 1.769654 1.091696 2.189566 2.700656 0.000000 6 H 1.750955 1.092997 2.178821 2.413509 1.760119 7 H 2.700666 2.189572 1.091698 1.769650 2.442201 8 H 2.413517 2.178825 1.092997 1.750955 3.071040 6 7 8 6 H 0.000000 7 H 3.071041 0.000000 8 H 2.673887 1.760118 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.9149849 19.8599656 19.8375414 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1527963176 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.74D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000565 0.000230 -0.001414 Rot= 1.000000 -0.000019 0.000000 0.000048 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8569399377 A.U. after 6 cycles NFock= 6 Conv=0.29D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.001000514 -0.000596323 0.002524585 2 6 0.001000158 0.000900839 -0.002459353 3 6 0.000970766 -0.000900820 -0.002471282 4 1 -0.001015338 0.000596277 0.002518283 5 1 -0.000020077 0.000167801 -0.000001258 6 1 0.000050720 -0.000170338 -0.000051370 7 1 0.000015692 -0.000167700 0.000012803 8 1 -0.000001406 0.000170263 -0.000072408 ------------------------------------------------------------------- Cartesian Forces: Max 0.002524585 RMS 0.001142097 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002173309 RMS 0.000642685 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 312 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01269 0.05252 0.05340 0.05427 0.15949 Eigenvalues --- 0.16000 0.16000 0.16000 0.16065 0.16540 Eigenvalues --- 0.28257 0.34628 0.34636 0.34636 0.34636 Eigenvalues --- 0.34637 0.354771000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.70067472D-06 EMin= 1.26884999D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00315922 RMS(Int)= 0.00000798 Iteration 2 RMS(Cart)= 0.00000723 RMS(Int)= 0.00000157 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000157 Iteration 1 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000072 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06405 0.00000 0.00000 0.00003 0.00003 2.06407 R2 2.89740 -0.00003 0.00000 -0.00031 -0.00031 2.89709 R3 2.06301 0.00006 0.00000 0.00004 0.00004 2.06304 R4 2.06546 -0.00007 0.00000 0.00001 0.00001 2.06548 R5 2.06405 0.00000 0.00000 0.00003 0.00003 2.06407 R6 2.06301 0.00006 0.00000 0.00004 0.00004 2.06305 R7 2.06546 -0.00007 0.00000 0.00001 0.00001 2.06548 A1 1.94640 -0.00002 0.00000 -0.00009 -0.00009 1.94631 A2 1.88934 -0.00067 0.00000 0.00277 0.00277 1.89210 A3 1.85881 0.00071 0.00000 -0.00271 -0.00271 1.85610 A4 1.95397 -0.00037 0.00000 0.00140 0.00140 1.95536 A5 1.93753 0.00037 0.00000 -0.00157 -0.00158 1.93595 A6 1.87358 0.00001 0.00000 0.00011 0.00011 1.87368 A7 1.94640 -0.00002 0.00000 -0.00009 -0.00009 1.94631 A8 1.95398 -0.00037 0.00000 0.00140 0.00140 1.95537 A9 1.93754 0.00037 0.00000 -0.00157 -0.00158 1.93596 A10 1.88933 -0.00067 0.00000 0.00277 0.00276 1.89209 A11 1.85881 0.00071 0.00000 -0.00271 -0.00271 1.85610 A12 1.87357 0.00001 0.00000 0.00011 0.00011 1.87368 D1 2.71398 0.00217 0.00000 0.00000 0.00000 2.71398 D2 -1.44931 0.00103 0.00000 0.00450 0.00450 -1.44481 D3 0.64419 0.00105 0.00000 0.00450 0.00450 0.64869 D4 -1.44931 0.00103 0.00000 0.00450 0.00450 -1.44480 D5 0.67058 -0.00011 0.00000 0.00900 0.00900 0.67959 D6 2.76408 -0.00009 0.00000 0.00900 0.00900 2.77308 D7 0.64419 0.00105 0.00000 0.00450 0.00450 0.64869 D8 2.76408 -0.00009 0.00000 0.00900 0.00900 2.77308 D9 -1.42561 -0.00007 0.00000 0.00900 0.00900 -1.41661 Item Value Threshold Converged? Maximum Force 0.000123 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.007153 0.001800 NO RMS Displacement 0.003160 0.001200 NO Predicted change in Energy=-2.862536D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.288839 -0.995642 0.753804 2 6 0 0.001023 -0.001727 1.101866 3 6 0 1.424574 0.001726 1.670908 4 1 0 1.874491 0.995642 1.618562 5 1 0 -0.734136 0.334635 1.835518 6 1 0 -0.074990 0.661561 0.236460 7 1 0 1.451447 -0.334632 2.709170 8 1 0 2.076192 -0.661560 1.096363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092261 0.000000 3 C 2.184401 1.533075 0.000000 4 H 3.064802 2.184399 1.092261 0.000000 5 H 1.771448 1.091715 2.190423 2.699802 0.000000 6 H 1.749199 1.093004 2.177549 2.412943 1.760210 7 H 2.699812 2.190429 1.091717 1.771445 2.447030 8 H 2.412951 2.177553 1.093004 1.749198 3.071921 6 7 8 6 H 0.000000 7 H 3.071922 0.000000 8 H 2.667896 1.760209 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.9090615 19.8661038 19.8394248 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1548763257 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.74D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000536 -0.000199 0.001342 Rot= 1.000000 0.000017 -0.000000 -0.000041 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8569427935 A.U. after 6 cycles NFock= 6 Conv=0.40D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.001121701 -0.000654817 0.002803957 2 6 0.001122190 0.000993348 -0.002804079 3 6 0.001120001 -0.000993345 -0.002805115 4 1 -0.001120121 0.000654790 0.002804207 5 1 -0.000000642 0.000000352 -0.000000835 6 1 -0.000001276 0.000000584 0.000000868 7 1 0.000001311 -0.000000250 -0.000000287 8 1 0.000000238 -0.000000662 0.000001283 ------------------------------------------------------------------- Cartesian Forces: Max 0.002805115 RMS 0.001279891 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002442553 RMS 0.000719444 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 312 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.86D-06 DEPred=-2.86D-06 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 2.11D-02 DXNew= 5.0454D-01 6.3208D-02 Trust test= 9.98D-01 RLast= 2.11D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01272 0.05237 0.05341 0.05443 0.15946 Eigenvalues --- 0.16000 0.16000 0.16000 0.16065 0.16540 Eigenvalues --- 0.28258 0.34628 0.34636 0.34636 0.34636 Eigenvalues --- 0.34637 0.354751000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.27205194D-02 Quartic linear search produced a step of 0.00023. Iteration 1 RMS(Cart)= 0.00001157 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06407 -0.00000 0.00000 -0.00000 -0.00000 2.06407 R2 2.89709 0.00000 -0.00000 0.00000 0.00000 2.89709 R3 2.06304 -0.00000 0.00000 -0.00000 -0.00000 2.06304 R4 2.06548 -0.00000 0.00000 -0.00000 -0.00000 2.06548 R5 2.06407 -0.00000 0.00000 -0.00000 -0.00000 2.06407 R6 2.06305 -0.00000 0.00000 -0.00000 -0.00000 2.06305 R7 2.06548 -0.00000 0.00000 -0.00000 -0.00000 2.06548 A1 1.94631 -0.00001 -0.00000 0.00003 0.00003 1.94634 A2 1.89210 -0.00080 0.00000 -0.00001 -0.00000 1.89210 A3 1.85610 0.00084 -0.00000 -0.00000 -0.00001 1.85609 A4 1.95536 -0.00043 0.00000 0.00000 0.00000 1.95537 A5 1.93595 0.00044 -0.00000 -0.00000 -0.00000 1.93595 A6 1.87368 0.00000 0.00000 -0.00002 -0.00002 1.87367 A7 1.94631 -0.00001 -0.00000 0.00003 0.00003 1.94633 A8 1.95537 -0.00043 0.00000 0.00000 0.00000 1.95537 A9 1.93596 0.00044 -0.00000 -0.00000 -0.00000 1.93596 A10 1.89209 -0.00080 0.00000 -0.00001 -0.00000 1.89209 A11 1.85610 0.00084 -0.00000 -0.00000 -0.00001 1.85609 A12 1.87368 0.00000 0.00000 -0.00002 -0.00002 1.87366 D1 2.71398 0.00244 0.00000 0.00000 0.00000 2.71399 D2 -1.44481 0.00110 0.00000 0.00001 0.00002 -1.44480 D3 0.64869 0.00111 0.00000 -0.00001 -0.00001 0.64868 D4 -1.44480 0.00110 0.00000 0.00001 0.00002 -1.44479 D5 0.67959 -0.00025 0.00000 0.00003 0.00003 0.67961 D6 2.77308 -0.00023 0.00000 0.00000 0.00001 2.77309 D7 0.64869 0.00111 0.00000 -0.00001 -0.00001 0.64868 D8 2.77308 -0.00023 0.00000 0.00000 0.00001 2.77308 D9 -1.41661 -0.00022 0.00000 -0.00002 -0.00002 -1.41663 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000032 0.001800 YES RMS Displacement 0.000012 0.001200 YES Predicted change in Energy=-7.349084D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0923 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5331 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0917 -DE/DX = 0.0 ! ! R4 R(2,6) 1.093 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0923 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0917 -DE/DX = 0.0 ! ! R7 R(3,8) 1.093 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.5153 -DE/DX = 0.0 ! ! A2 A(1,2,5) 108.4094 -DE/DX = -0.0008 ! ! A3 A(1,2,6) 106.3465 -DE/DX = 0.0008 ! ! A4 A(3,2,5) 112.0341 -DE/DX = -0.0004 ! ! A5 A(3,2,6) 110.922 -DE/DX = 0.0004 ! ! A6 A(5,2,6) 107.3542 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.5151 -DE/DX = 0.0 ! ! A8 A(2,3,7) 112.0345 -DE/DX = -0.0004 ! ! A9 A(2,3,8) 110.9224 -DE/DX = 0.0004 ! ! A10 A(4,3,7) 108.409 -DE/DX = -0.0008 ! ! A11 A(4,3,8) 106.3465 -DE/DX = 0.0008 ! ! A12 A(7,3,8) 107.354 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 155.4998 -DE/DX = 0.0024 ! ! D2 D(1,2,3,7) -82.7816 -DE/DX = 0.0011 ! ! D3 D(1,2,3,8) 37.167 -DE/DX = 0.0011 ! ! D4 D(5,2,3,4) -82.7812 -DE/DX = 0.0011 ! ! D5 D(5,2,3,7) 38.9374 -DE/DX = -0.0002 ! ! D6 D(5,2,3,8) 158.886 -DE/DX = -0.0002 ! ! D7 D(6,2,3,4) 37.1671 -DE/DX = 0.0011 ! ! D8 D(6,2,3,7) 158.8857 -DE/DX = -0.0002 ! ! D9 D(6,2,3,8) -81.1657 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00085119 RMS(Int)= 0.00126540 Iteration 2 RMS(Cart)= 0.00000106 RMS(Int)= 0.00126540 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126540 Iteration 1 RMS(Cart)= 0.00050073 RMS(Int)= 0.00074432 Iteration 2 RMS(Cart)= 0.00029462 RMS(Int)= 0.00082958 Iteration 3 RMS(Cart)= 0.00017335 RMS(Int)= 0.00094474 Iteration 4 RMS(Cart)= 0.00010199 RMS(Int)= 0.00102770 Iteration 5 RMS(Cart)= 0.00006001 RMS(Int)= 0.00108050 Iteration 6 RMS(Cart)= 0.00003531 RMS(Int)= 0.00111273 Iteration 7 RMS(Cart)= 0.00002077 RMS(Int)= 0.00113205 Iteration 8 RMS(Cart)= 0.00001222 RMS(Int)= 0.00114355 Iteration 9 RMS(Cart)= 0.00000719 RMS(Int)= 0.00115035 Iteration 10 RMS(Cart)= 0.00000423 RMS(Int)= 0.00115436 Iteration 11 RMS(Cart)= 0.00000249 RMS(Int)= 0.00115673 Iteration 12 RMS(Cart)= 0.00000146 RMS(Int)= 0.00115813 Iteration 13 RMS(Cart)= 0.00000086 RMS(Int)= 0.00115895 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.290194 -0.996209 0.756366 2 6 0 0.001561 -0.001486 1.100518 3 6 0 1.425114 0.001484 1.669561 4 1 0 1.873706 0.996209 1.621352 5 1 0 -0.732315 0.334815 1.835482 6 1 0 -0.076014 0.661834 0.235275 7 1 0 1.450152 -0.334812 2.707888 8 1 0 2.077751 -0.661834 1.096210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092262 0.000000 3 C 2.184398 1.533076 0.000000 4 H 3.066005 2.184396 1.092261 0.000000 5 H 1.769629 1.091715 2.189323 2.697153 0.000000 6 H 1.751147 1.093004 2.178675 2.415455 1.760208 7 H 2.697163 2.189329 1.091717 1.769626 2.443901 8 H 2.415463 2.178679 1.093004 1.751146 3.071856 6 7 8 6 H 0.000000 7 H 3.071856 0.000000 8 H 2.670582 1.760208 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.9072479 19.8635678 19.8418375 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1547047126 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.74D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000566 0.000225 -0.001415 Rot= 1.000000 -0.000019 0.000000 0.000047 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8569914549 A.U. after 6 cycles NFock= 6 Conv=0.29D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000990520 -0.000578066 0.002499355 2 6 0.000990131 0.000873490 -0.002434523 3 6 0.000960915 -0.000873472 -0.002446376 4 1 -0.001005188 0.000578022 0.002493123 5 1 -0.000019732 0.000167811 -0.000001772 6 1 0.000050127 -0.000170411 -0.000050584 7 1 0.000015784 -0.000167710 0.000012197 8 1 -0.000001517 0.000170335 -0.000071421 ------------------------------------------------------------------- Cartesian Forces: Max 0.002499355 RMS 0.001128953 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002149399 RMS 0.000635686 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 313 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01272 0.05254 0.05341 0.05427 0.15950 Eigenvalues --- 0.16000 0.16000 0.16000 0.16065 0.16540 Eigenvalues --- 0.28258 0.34628 0.34636 0.34636 0.34636 Eigenvalues --- 0.34637 0.354751000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.66832254D-06 EMin= 1.27225269D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00314649 RMS(Int)= 0.00000791 Iteration 2 RMS(Cart)= 0.00000717 RMS(Int)= 0.00000155 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000155 Iteration 1 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000072 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06408 0.00000 0.00000 0.00003 0.00003 2.06410 R2 2.89709 -0.00003 0.00000 -0.00031 -0.00031 2.89679 R3 2.06304 0.00006 0.00000 0.00004 0.00004 2.06308 R4 2.06548 -0.00007 0.00000 0.00001 0.00001 2.06549 R5 2.06407 0.00000 0.00000 0.00003 0.00003 2.06410 R6 2.06305 0.00006 0.00000 0.00004 0.00004 2.06308 R7 2.06548 -0.00007 0.00000 0.00001 0.00001 2.06549 A1 1.94630 -0.00002 0.00000 -0.00009 -0.00009 1.94621 A2 1.88925 -0.00066 0.00000 0.00276 0.00275 1.89201 A3 1.85907 0.00070 0.00000 -0.00270 -0.00270 1.85637 A4 1.95381 -0.00037 0.00000 0.00139 0.00139 1.95520 A5 1.93752 0.00037 0.00000 -0.00157 -0.00157 1.93595 A6 1.87368 0.00001 0.00000 0.00011 0.00011 1.87379 A7 1.94630 -0.00002 0.00000 -0.00009 -0.00009 1.94621 A8 1.95382 -0.00037 0.00000 0.00139 0.00139 1.95521 A9 1.93753 0.00037 0.00000 -0.00157 -0.00157 1.93596 A10 1.88925 -0.00066 0.00000 0.00276 0.00275 1.89200 A11 1.85907 0.00070 0.00000 -0.00270 -0.00270 1.85637 A12 1.87368 0.00001 0.00000 0.00011 0.00011 1.87379 D1 2.72271 0.00215 0.00000 0.00000 0.00000 2.72271 D2 -1.44087 0.00102 0.00000 0.00448 0.00448 -1.43639 D3 0.65265 0.00104 0.00000 0.00448 0.00448 0.65713 D4 -1.44087 0.00102 0.00000 0.00448 0.00448 -1.43639 D5 0.67874 -0.00011 0.00000 0.00896 0.00896 0.68770 D6 2.77226 -0.00009 0.00000 0.00896 0.00896 2.78122 D7 0.65265 0.00104 0.00000 0.00448 0.00448 0.65713 D8 2.77225 -0.00009 0.00000 0.00896 0.00896 2.78121 D9 -1.41741 -0.00007 0.00000 0.00896 0.00896 -1.40845 Item Value Threshold Converged? Maximum Force 0.000123 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.007122 0.001800 NO RMS Displacement 0.003147 0.001200 NO Predicted change in Energy=-2.846247D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.290293 -0.996573 0.757793 2 6 0 0.001128 -0.001693 1.101822 3 6 0 1.424529 0.001692 1.670804 4 1 0 1.872793 0.996572 1.622454 5 1 0 -0.733397 0.338584 1.834331 6 1 0 -0.073848 0.658447 0.233914 7 1 0 1.451729 -0.338581 2.707801 8 1 0 2.077119 -0.658447 1.093731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092276 0.000000 3 C 2.184201 1.532913 0.000000 4 H 3.065813 2.184199 1.092276 0.000000 5 H 1.771417 1.091735 2.190179 2.696307 0.000000 6 H 1.749397 1.093010 2.177410 2.414908 1.760299 7 H 2.696317 2.190184 1.091736 1.771413 2.448730 8 H 2.414917 2.177414 1.093010 1.749396 3.072712 6 7 8 6 H 0.000000 7 H 3.072713 0.000000 8 H 2.664612 1.760298 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.9013943 19.8696071 19.8437224 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1567593081 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.74D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000535 -0.000193 0.001337 Rot= 1.000000 0.000016 -0.000000 -0.000040 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8569942945 A.U. after 6 cycles NFock= 6 Conv=0.40D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.001111113 -0.000634955 0.002777364 2 6 0.001111592 0.000963135 -0.002777485 3 6 0.001109346 -0.000963131 -0.002778538 4 1 -0.001109462 0.000634928 0.002777652 5 1 -0.000000631 0.000000346 -0.000000835 6 1 -0.000001263 0.000000575 0.000000856 7 1 0.000001293 -0.000000245 -0.000000289 8 1 0.000000238 -0.000000654 0.000001274 ------------------------------------------------------------------- Cartesian Forces: Max 0.002778538 RMS 0.001265851 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002417095 RMS 0.000711971 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 313 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.84D-06 DEPred=-2.85D-06 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 2.10D-02 DXNew= 5.0454D-01 6.2944D-02 Trust test= 9.98D-01 RLast= 2.10D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01275 0.05239 0.05342 0.05443 0.15946 Eigenvalues --- 0.16000 0.16000 0.16000 0.16065 0.16540 Eigenvalues --- 0.28259 0.34628 0.34636 0.34636 0.34636 Eigenvalues --- 0.34637 0.354741000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.27543127D-02 Quartic linear search produced a step of 0.00025. Iteration 1 RMS(Cart)= 0.00001143 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06410 -0.00000 0.00000 -0.00000 -0.00000 2.06410 R2 2.89679 0.00000 -0.00000 0.00000 0.00000 2.89679 R3 2.06308 -0.00000 0.00000 -0.00000 -0.00000 2.06308 R4 2.06549 -0.00000 0.00000 -0.00000 -0.00000 2.06549 R5 2.06410 -0.00000 0.00000 -0.00000 -0.00000 2.06410 R6 2.06308 -0.00000 0.00000 -0.00000 -0.00000 2.06308 R7 2.06549 -0.00000 0.00000 -0.00000 -0.00000 2.06549 A1 1.94621 -0.00001 -0.00000 0.00003 0.00003 1.94624 A2 1.89201 -0.00079 0.00000 -0.00001 -0.00000 1.89200 A3 1.85637 0.00083 -0.00000 -0.00000 -0.00001 1.85637 A4 1.95520 -0.00043 0.00000 0.00000 0.00000 1.95520 A5 1.93595 0.00043 -0.00000 -0.00000 -0.00000 1.93595 A6 1.87379 0.00000 0.00000 -0.00002 -0.00002 1.87377 A7 1.94621 -0.00001 -0.00000 0.00003 0.00003 1.94624 A8 1.95521 -0.00043 0.00000 0.00000 0.00000 1.95521 A9 1.93596 0.00043 -0.00000 -0.00000 -0.00000 1.93596 A10 1.89200 -0.00079 0.00000 -0.00001 -0.00000 1.89200 A11 1.85637 0.00083 -0.00000 -0.00000 -0.00001 1.85637 A12 1.87379 0.00000 0.00000 -0.00002 -0.00002 1.87377 D1 2.72271 0.00242 0.00000 0.00000 0.00000 2.72271 D2 -1.43639 0.00109 0.00000 0.00001 0.00001 -1.43638 D3 0.65713 0.00110 0.00000 -0.00001 -0.00001 0.65712 D4 -1.43639 0.00109 0.00000 0.00001 0.00001 -1.43637 D5 0.68770 -0.00024 0.00000 0.00003 0.00003 0.68773 D6 2.78122 -0.00023 0.00000 0.00000 0.00001 2.78122 D7 0.65713 0.00110 0.00000 -0.00001 -0.00001 0.65712 D8 2.78121 -0.00023 0.00000 0.00000 0.00001 2.78122 D9 -1.40845 -0.00022 0.00000 -0.00002 -0.00002 -1.40847 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000032 0.001800 YES RMS Displacement 0.000011 0.001200 YES Predicted change in Energy=-7.278203D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0923 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5329 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0917 -DE/DX = 0.0 ! ! R4 R(2,6) 1.093 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0923 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0917 -DE/DX = 0.0 ! ! R7 R(3,8) 1.093 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.5098 -DE/DX = 0.0 ! ! A2 A(1,2,5) 108.404 -DE/DX = -0.0008 ! ! A3 A(1,2,6) 106.3624 -DE/DX = 0.0008 ! ! A4 A(3,2,5) 112.0248 -DE/DX = -0.0004 ! ! A5 A(3,2,6) 110.9219 -DE/DX = 0.0004 ! ! A6 A(5,2,6) 107.3602 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.5096 -DE/DX = 0.0 ! ! A8 A(2,3,7) 112.0251 -DE/DX = -0.0004 ! ! A9 A(2,3,8) 110.9223 -DE/DX = 0.0004 ! ! A10 A(4,3,7) 108.4036 -DE/DX = -0.0008 ! ! A11 A(4,3,8) 106.3623 -DE/DX = 0.0008 ! ! A12 A(7,3,8) 107.3601 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 155.9998 -DE/DX = 0.0024 ! ! D2 D(1,2,3,7) -82.2992 -DE/DX = 0.0011 ! ! D3 D(1,2,3,8) 37.6508 -DE/DX = 0.0011 ! ! D4 D(5,2,3,4) -82.2988 -DE/DX = 0.0011 ! ! D5 D(5,2,3,7) 39.4022 -DE/DX = -0.0002 ! ! D6 D(5,2,3,8) 159.3522 -DE/DX = -0.0002 ! ! D7 D(6,2,3,4) 37.6509 -DE/DX = 0.0011 ! ! D8 D(6,2,3,7) 159.3519 -DE/DX = -0.0002 ! ! D9 D(6,2,3,8) -80.6982 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00085147 RMS(Int)= 0.00126544 Iteration 2 RMS(Cart)= 0.00000106 RMS(Int)= 0.00126544 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126544 Iteration 1 RMS(Cart)= 0.00050091 RMS(Int)= 0.00074438 Iteration 2 RMS(Cart)= 0.00029474 RMS(Int)= 0.00082964 Iteration 3 RMS(Cart)= 0.00017343 RMS(Int)= 0.00094482 Iteration 4 RMS(Cart)= 0.00010205 RMS(Int)= 0.00102779 Iteration 5 RMS(Cart)= 0.00006004 RMS(Int)= 0.00108060 Iteration 6 RMS(Cart)= 0.00003533 RMS(Int)= 0.00111283 Iteration 7 RMS(Cart)= 0.00002079 RMS(Int)= 0.00113217 Iteration 8 RMS(Cart)= 0.00001223 RMS(Int)= 0.00114367 Iteration 9 RMS(Cart)= 0.00000720 RMS(Int)= 0.00115047 Iteration 10 RMS(Cart)= 0.00000423 RMS(Int)= 0.00115449 Iteration 11 RMS(Cart)= 0.00000249 RMS(Int)= 0.00115686 Iteration 12 RMS(Cart)= 0.00000147 RMS(Int)= 0.00115825 Iteration 13 RMS(Cart)= 0.00000086 RMS(Int)= 0.00115908 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.291642 -0.997128 0.760360 2 6 0 0.001666 -0.001456 1.100473 3 6 0 1.425069 0.001455 1.669456 4 1 0 1.872002 0.997128 1.625244 5 1 0 -0.731576 0.338759 1.834294 6 1 0 -0.074875 0.658716 0.232726 7 1 0 1.450436 -0.338756 2.706519 8 1 0 2.078683 -0.658716 1.093579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092277 0.000000 3 C 2.184198 1.532915 0.000000 4 H 3.066992 2.184196 1.092277 0.000000 5 H 1.769596 1.091735 2.189079 2.693653 0.000000 6 H 1.751344 1.093010 2.178535 2.417428 1.760298 7 H 2.693664 2.189084 1.091736 1.769593 2.445604 8 H 2.417436 2.178540 1.093010 1.751344 3.072649 6 7 8 6 H 0.000000 7 H 3.072649 0.000000 8 H 2.667303 1.760297 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.8995974 19.8671175 19.8460878 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1565887175 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.75D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000566 0.000220 -0.001416 Rot= 1.000000 -0.000018 0.000000 0.000046 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8570424201 A.U. after 6 cycles NFock= 6 Conv=0.29D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000979800 -0.000559667 0.002472291 2 6 0.000979360 0.000845905 -0.002407861 3 6 0.000950340 -0.000845887 -0.002419629 4 1 -0.000994301 0.000559623 0.002466135 5 1 -0.000019390 0.000167824 -0.000002288 6 1 0.000049538 -0.000170478 -0.000049802 7 1 0.000015880 -0.000167722 0.000011593 8 1 -0.000001627 0.000170402 -0.000070440 ------------------------------------------------------------------- Cartesian Forces: Max 0.002472291 RMS 0.001115047 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002123980 RMS 0.000628245 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 314 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01276 0.05256 0.05342 0.05427 0.15950 Eigenvalues --- 0.16000 0.16000 0.16000 0.16065 0.16540 Eigenvalues --- 0.28259 0.34628 0.34636 0.34636 0.34636 Eigenvalues --- 0.34637 0.354741000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.63654722D-06 EMin= 1.27562982D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00313395 RMS(Int)= 0.00000785 Iteration 2 RMS(Cart)= 0.00000711 RMS(Int)= 0.00000154 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000154 Iteration 1 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000073 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06410 0.00000 0.00000 0.00003 0.00003 2.06413 R2 2.89679 -0.00003 0.00000 -0.00030 -0.00030 2.89649 R3 2.06308 0.00006 0.00000 0.00004 0.00004 2.06312 R4 2.06549 -0.00007 0.00000 0.00001 0.00001 2.06550 R5 2.06410 0.00000 0.00000 0.00003 0.00003 2.06413 R6 2.06308 0.00006 0.00000 0.00004 0.00004 2.06312 R7 2.06549 -0.00007 0.00000 0.00001 0.00001 2.06550 A1 1.94621 -0.00002 0.00000 -0.00009 -0.00009 1.94612 A2 1.88916 -0.00065 0.00000 0.00275 0.00274 1.89190 A3 1.85935 0.00069 0.00000 -0.00269 -0.00269 1.85666 A4 1.95365 -0.00036 0.00000 0.00139 0.00138 1.95503 A5 1.93752 0.00036 0.00000 -0.00156 -0.00156 1.93596 A6 1.87379 0.00001 0.00000 0.00011 0.00011 1.87389 A7 1.94620 -0.00002 0.00000 -0.00009 -0.00009 1.94611 A8 1.95365 -0.00036 0.00000 0.00139 0.00138 1.95504 A9 1.93753 0.00036 0.00000 -0.00156 -0.00156 1.93597 A10 1.88915 -0.00065 0.00000 0.00275 0.00274 1.89189 A11 1.85935 0.00069 0.00000 -0.00269 -0.00269 1.85666 A12 1.87379 0.00001 0.00000 0.00011 0.00011 1.87389 D1 2.73144 0.00212 0.00000 0.00000 0.00000 2.73144 D2 -1.43245 0.00101 0.00000 0.00446 0.00446 -1.42799 D3 0.66109 0.00103 0.00000 0.00446 0.00446 0.66556 D4 -1.43245 0.00101 0.00000 0.00446 0.00446 -1.42798 D5 0.68685 -0.00011 0.00000 0.00892 0.00892 0.69577 D6 2.78040 -0.00009 0.00000 0.00892 0.00892 2.78932 D7 0.66109 0.00103 0.00000 0.00446 0.00446 0.66556 D8 2.78039 -0.00009 0.00000 0.00892 0.00892 2.78931 D9 -1.40925 -0.00007 0.00000 0.00893 0.00892 -1.40033 Item Value Threshold Converged? Maximum Force 0.000123 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.007091 0.001800 NO RMS Displacement 0.003134 0.001200 NO Predicted change in Energy=-2.830239D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.291748 -0.997483 0.761780 2 6 0 0.001234 -0.001658 1.101772 3 6 0 1.424487 0.001657 1.670695 4 1 0 1.871099 0.997483 1.626346 5 1 0 -0.732649 0.342512 1.833134 6 1 0 -0.072721 0.655336 0.231385 7 1 0 1.452012 -0.342508 2.706418 8 1 0 2.078046 -0.655336 1.091122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092291 0.000000 3 C 2.184003 1.532754 0.000000 4 H 3.066802 2.184001 1.092291 0.000000 5 H 1.771378 1.091754 2.189932 2.692815 0.000000 6 H 1.749601 1.093015 2.177278 2.416902 1.760387 7 H 2.692825 2.189938 1.091755 1.771374 2.450433 8 H 2.416910 2.177282 1.093015 1.749600 3.073481 6 7 8 6 H 0.000000 7 H 3.073482 0.000000 8 H 2.661354 1.760386 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.8938166 19.8730563 19.8479718 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1586168198 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.75D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000533 -0.000188 0.001332 Rot= 1.000000 0.000016 -0.000000 -0.000039 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8570452439 A.U. after 6 cycles NFock= 6 Conv=0.40D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.001099798 -0.000614973 0.002748960 2 6 0.001100266 0.000932744 -0.002749080 3 6 0.001097969 -0.000932740 -0.002750148 4 1 -0.001098081 0.000614947 0.002749285 5 1 -0.000000620 0.000000341 -0.000000835 6 1 -0.000001249 0.000000566 0.000000843 7 1 0.000001274 -0.000000240 -0.000000291 8 1 0.000000239 -0.000000645 0.000001265 ------------------------------------------------------------------- Cartesian Forces: Max 0.002750148 RMS 0.001251065 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002390157 RMS 0.000704061 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 314 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.82D-06 DEPred=-2.83D-06 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 2.09D-02 DXNew= 5.0454D-01 6.2684D-02 Trust test= 9.98D-01 RLast= 2.09D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01279 0.05241 0.05343 0.05443 0.15946 Eigenvalues --- 0.16000 0.16000 0.16000 0.16065 0.16540 Eigenvalues --- 0.28259 0.34628 0.34636 0.34636 0.34636 Eigenvalues --- 0.34637 0.354731000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.27878298D-02 Quartic linear search produced a step of 0.00026. Iteration 1 RMS(Cart)= 0.00001130 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06413 -0.00000 0.00000 -0.00000 -0.00000 2.06413 R2 2.89649 0.00000 -0.00000 0.00000 0.00000 2.89649 R3 2.06312 -0.00000 0.00000 -0.00000 -0.00000 2.06312 R4 2.06550 -0.00000 0.00000 -0.00000 -0.00000 2.06550 R5 2.06413 -0.00000 0.00000 -0.00000 -0.00000 2.06413 R6 2.06312 -0.00000 0.00000 -0.00000 -0.00000 2.06312 R7 2.06550 -0.00000 0.00000 -0.00000 -0.00000 2.06550 A1 1.94612 -0.00001 -0.00000 0.00003 0.00003 1.94614 A2 1.89190 -0.00078 0.00000 -0.00001 -0.00000 1.89190 A3 1.85666 0.00082 -0.00000 -0.00000 -0.00001 1.85665 A4 1.95503 -0.00043 0.00000 0.00000 0.00000 1.95503 A5 1.93596 0.00043 -0.00000 -0.00000 -0.00000 1.93596 A6 1.87389 0.00000 0.00000 -0.00002 -0.00002 1.87388 A7 1.94611 -0.00001 -0.00000 0.00003 0.00003 1.94614 A8 1.95504 -0.00043 0.00000 0.00000 0.00000 1.95504 A9 1.93597 0.00043 -0.00000 -0.00000 -0.00000 1.93596 A10 1.89189 -0.00078 0.00000 -0.00001 -0.00000 1.89189 A11 1.85666 0.00082 -0.00000 -0.00000 -0.00001 1.85665 A12 1.87389 0.00000 0.00000 -0.00002 -0.00002 1.87387 D1 2.73144 0.00239 0.00000 0.00000 0.00000 2.73144 D2 -1.42799 0.00107 0.00000 0.00001 0.00001 -1.42798 D3 0.66556 0.00109 0.00000 -0.00001 -0.00001 0.66555 D4 -1.42798 0.00107 0.00000 0.00001 0.00001 -1.42797 D5 0.69577 -0.00024 0.00000 0.00003 0.00003 0.69580 D6 2.78932 -0.00023 0.00000 0.00000 0.00001 2.78932 D7 0.66556 0.00109 0.00000 -0.00001 -0.00001 0.66555 D8 2.78931 -0.00023 0.00000 0.00000 0.00001 2.78932 D9 -1.40033 -0.00021 0.00000 -0.00002 -0.00002 -1.40034 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000031 0.001800 YES RMS Displacement 0.000011 0.001200 YES Predicted change in Energy=-7.202851D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0923 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5328 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0918 -DE/DX = 0.0 ! ! R4 R(2,6) 1.093 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0923 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0918 -DE/DX = 0.0 ! ! R7 R(3,8) 1.093 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.5043 -DE/DX = 0.0 ! ! A2 A(1,2,5) 108.398 -DE/DX = -0.0008 ! ! A3 A(1,2,6) 106.3788 -DE/DX = 0.0008 ! ! A4 A(3,2,5) 112.0151 -DE/DX = -0.0004 ! ! A5 A(3,2,6) 110.9223 -DE/DX = 0.0004 ! ! A6 A(5,2,6) 107.3663 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.5041 -DE/DX = 0.0 ! ! A8 A(2,3,7) 112.0154 -DE/DX = -0.0004 ! ! A9 A(2,3,8) 110.9227 -DE/DX = 0.0004 ! ! A10 A(4,3,7) 108.3976 -DE/DX = -0.0008 ! ! A11 A(4,3,8) 106.3787 -DE/DX = 0.0008 ! ! A12 A(7,3,8) 107.3661 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 156.4998 -DE/DX = 0.0024 ! ! D2 D(1,2,3,7) -81.8178 -DE/DX = 0.0011 ! ! D3 D(1,2,3,8) 38.1335 -DE/DX = 0.0011 ! ! D4 D(5,2,3,4) -81.8174 -DE/DX = 0.0011 ! ! D5 D(5,2,3,7) 39.8649 -DE/DX = -0.0002 ! ! D6 D(5,2,3,8) 159.8162 -DE/DX = -0.0002 ! ! D7 D(6,2,3,4) 38.1336 -DE/DX = 0.0011 ! ! D8 D(6,2,3,7) 159.8159 -DE/DX = -0.0002 ! ! D9 D(6,2,3,8) -80.2327 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00085174 RMS(Int)= 0.00126547 Iteration 2 RMS(Cart)= 0.00000105 RMS(Int)= 0.00126547 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126547 Iteration 1 RMS(Cart)= 0.00050109 RMS(Int)= 0.00074444 Iteration 2 RMS(Cart)= 0.00029486 RMS(Int)= 0.00082970 Iteration 3 RMS(Cart)= 0.00017351 RMS(Int)= 0.00094489 Iteration 4 RMS(Cart)= 0.00010210 RMS(Int)= 0.00102788 Iteration 5 RMS(Cart)= 0.00006008 RMS(Int)= 0.00108070 Iteration 6 RMS(Cart)= 0.00003535 RMS(Int)= 0.00111294 Iteration 7 RMS(Cart)= 0.00002080 RMS(Int)= 0.00113229 Iteration 8 RMS(Cart)= 0.00001224 RMS(Int)= 0.00114379 Iteration 9 RMS(Cart)= 0.00000720 RMS(Int)= 0.00115059 Iteration 10 RMS(Cart)= 0.00000424 RMS(Int)= 0.00115461 Iteration 11 RMS(Cart)= 0.00000249 RMS(Int)= 0.00115698 Iteration 12 RMS(Cart)= 0.00000147 RMS(Int)= 0.00115838 Iteration 13 RMS(Cart)= 0.00000086 RMS(Int)= 0.00115920 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.293093 -0.998028 0.764352 2 6 0 0.001772 -0.001427 1.100421 3 6 0 1.425028 0.001425 1.669345 4 1 0 1.870301 0.998027 1.629136 5 1 0 -0.730828 0.342683 1.833096 6 1 0 -0.073753 0.655600 0.230195 7 1 0 1.450720 -0.342679 2.705135 8 1 0 2.079615 -0.655600 1.090971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092292 0.000000 3 C 2.184000 1.532755 0.000000 4 H 3.067957 2.183998 1.092292 0.000000 5 H 1.769556 1.091754 2.188832 2.690158 0.000000 6 H 1.751548 1.093015 2.178404 2.419429 1.760386 7 H 2.690168 2.188838 1.091755 1.769553 2.447310 8 H 2.419438 2.178408 1.093015 1.751547 3.073420 6 7 8 6 H 0.000000 7 H 3.073420 0.000000 8 H 2.664052 1.760385 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.8920379 19.8706134 19.8502898 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1584473690 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.75D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000567 0.000216 -0.001417 Rot= 1.000000 -0.000018 0.000000 0.000045 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8570928024 A.U. after 6 cycles NFock= 6 Conv=0.29D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000968364 -0.000541156 0.002443419 2 6 0.000967855 0.000818131 -0.002379394 3 6 0.000939053 -0.000818114 -0.002391068 4 1 -0.000982687 0.000541114 0.002437345 5 1 -0.000019054 0.000167839 -0.000002806 6 1 0.000048953 -0.000170539 -0.000049024 7 1 0.000015980 -0.000167738 0.000010991 8 1 -0.000001737 0.000170463 -0.000069463 ------------------------------------------------------------------- Cartesian Forces: Max 0.002443419 RMS 0.001100393 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002097080 RMS 0.000620368 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 315 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01279 0.05258 0.05343 0.05427 0.15950 Eigenvalues --- 0.16000 0.16000 0.16000 0.16065 0.16540 Eigenvalues --- 0.28259 0.34628 0.34636 0.34636 0.34636 Eigenvalues --- 0.34637 0.354731000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.60535792D-06 EMin= 1.27897921D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00312160 RMS(Int)= 0.00000779 Iteration 2 RMS(Cart)= 0.00000705 RMS(Int)= 0.00000153 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000153 Iteration 1 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000073 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06413 0.00000 0.00000 0.00003 0.00003 2.06416 R2 2.89649 -0.00003 0.00000 -0.00030 -0.00030 2.89619 R3 2.06312 0.00006 0.00000 0.00004 0.00004 2.06315 R4 2.06550 -0.00007 0.00000 0.00001 0.00001 2.06551 R5 2.06413 0.00000 0.00000 0.00003 0.00003 2.06416 R6 2.06312 0.00006 0.00000 0.00004 0.00004 2.06316 R7 2.06550 -0.00007 0.00000 0.00001 0.00001 2.06551 A1 1.94611 -0.00002 0.00000 -0.00009 -0.00009 1.94602 A2 1.88905 -0.00065 0.00000 0.00274 0.00273 1.89178 A3 1.85964 0.00068 0.00000 -0.00268 -0.00268 1.85696 A4 1.95348 -0.00036 0.00000 0.00138 0.00138 1.95486 A5 1.93753 0.00036 0.00000 -0.00155 -0.00155 1.93597 A6 1.87389 0.00001 0.00000 0.00010 0.00011 1.87400 A7 1.94611 -0.00002 0.00000 -0.00009 -0.00009 1.94602 A8 1.95348 -0.00036 0.00000 0.00138 0.00138 1.95486 A9 1.93753 0.00036 0.00000 -0.00155 -0.00155 1.93598 A10 1.88905 -0.00065 0.00000 0.00274 0.00273 1.89178 A11 1.85963 0.00068 0.00000 -0.00268 -0.00268 1.85695 A12 1.87389 0.00001 0.00000 0.00010 0.00011 1.87400 D1 2.74016 0.00210 0.00000 0.00000 0.00000 2.74016 D2 -1.42405 0.00100 0.00000 0.00444 0.00444 -1.41961 D3 0.66952 0.00102 0.00000 0.00444 0.00444 0.67396 D4 -1.42405 0.00100 0.00000 0.00444 0.00445 -1.41960 D5 0.69492 -0.00010 0.00000 0.00889 0.00889 0.70381 D6 2.78850 -0.00008 0.00000 0.00889 0.00889 2.79738 D7 0.66952 0.00102 0.00000 0.00444 0.00444 0.67396 D8 2.78849 -0.00008 0.00000 0.00889 0.00889 2.79738 D9 -1.40112 -0.00007 0.00000 0.00889 0.00889 -1.39224 Item Value Threshold Converged? Maximum Force 0.000122 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.007061 0.001800 NO RMS Displacement 0.003122 0.001200 NO Predicted change in Energy=-2.814516D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.293205 -0.998374 0.765765 2 6 0 0.001341 -0.001623 1.101715 3 6 0 1.424448 0.001621 1.670580 4 1 0 1.869408 0.998373 1.630237 5 1 0 -0.731891 0.346419 1.831926 6 1 0 -0.071610 0.652226 0.228873 7 1 0 1.452296 -0.346416 2.705020 8 1 0 2.078973 -0.652226 1.088536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092306 0.000000 3 C 2.183807 1.532597 0.000000 4 H 3.067769 2.183805 1.092306 0.000000 5 H 1.771331 1.091774 2.189684 2.689327 0.000000 6 H 1.749811 1.093020 2.177153 2.418923 1.760474 7 H 2.689337 2.189690 1.091775 1.771327 2.452140 8 H 2.418932 2.177158 1.093020 1.749810 3.074228 6 7 8 6 H 0.000000 7 H 3.074228 0.000000 8 H 2.658124 1.760473 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.8863328 19.8764500 19.8521704 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1604479285 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.75D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000531 -0.000183 0.001327 Rot= 1.000000 0.000015 -0.000000 -0.000038 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8570956105 A.U. after 6 cycles NFock= 6 Conv=0.39D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.001087768 -0.000594904 0.002718772 2 6 0.001088225 0.000902224 -0.002718893 3 6 0.001085881 -0.000902220 -0.002719973 4 1 -0.001085989 0.000594879 0.002719134 5 1 -0.000000609 0.000000334 -0.000000834 6 1 -0.000001233 0.000000557 0.000000831 7 1 0.000001254 -0.000000236 -0.000000292 8 1 0.000000239 -0.000000635 0.000001256 ------------------------------------------------------------------- Cartesian Forces: Max 0.002719973 RMS 0.001235547 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002361764 RMS 0.000695722 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 315 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.81D-06 DEPred=-2.81D-06 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 2.08D-02 DXNew= 5.0454D-01 6.2428D-02 Trust test= 9.98D-01 RLast= 2.08D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01282 0.05243 0.05343 0.05442 0.15947 Eigenvalues --- 0.16000 0.16000 0.16000 0.16065 0.16540 Eigenvalues --- 0.28260 0.34628 0.34636 0.34636 0.34636 Eigenvalues --- 0.34637 0.354721000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.28210491D-02 Quartic linear search produced a step of 0.00027. Iteration 1 RMS(Cart)= 0.00001116 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06416 -0.00000 0.00000 -0.00000 -0.00000 2.06416 R2 2.89619 0.00000 -0.00000 0.00000 0.00000 2.89619 R3 2.06315 -0.00000 0.00000 -0.00000 -0.00000 2.06315 R4 2.06551 -0.00000 0.00000 -0.00000 -0.00000 2.06551 R5 2.06416 -0.00000 0.00000 -0.00000 -0.00000 2.06416 R6 2.06316 -0.00000 0.00000 -0.00000 -0.00000 2.06316 R7 2.06551 -0.00000 0.00000 -0.00000 -0.00000 2.06551 A1 1.94602 -0.00001 -0.00000 0.00003 0.00003 1.94605 A2 1.89178 -0.00077 0.00000 -0.00001 -0.00000 1.89178 A3 1.85696 0.00081 -0.00000 -0.00000 -0.00001 1.85695 A4 1.95486 -0.00042 0.00000 0.00000 0.00000 1.95486 A5 1.93597 0.00042 -0.00000 -0.00000 -0.00000 1.93597 A6 1.87400 0.00000 0.00000 -0.00002 -0.00002 1.87398 A7 1.94602 -0.00001 -0.00000 0.00003 0.00003 1.94604 A8 1.95486 -0.00042 0.00000 0.00000 0.00000 1.95487 A9 1.93598 0.00042 -0.00000 -0.00000 -0.00000 1.93598 A10 1.89178 -0.00077 0.00000 -0.00001 -0.00000 1.89177 A11 1.85695 0.00081 -0.00000 -0.00000 -0.00001 1.85695 A12 1.87400 0.00000 0.00000 -0.00002 -0.00002 1.87398 D1 2.74016 0.00236 0.00000 0.00000 0.00000 2.74017 D2 -1.41961 0.00106 0.00000 0.00001 0.00001 -1.41959 D3 0.67396 0.00107 0.00000 -0.00001 -0.00001 0.67395 D4 -1.41960 0.00106 0.00000 0.00001 0.00001 -1.41959 D5 0.70381 -0.00024 0.00000 0.00003 0.00003 0.70384 D6 2.79738 -0.00022 0.00000 0.00000 0.00001 2.79739 D7 0.67396 0.00107 0.00000 -0.00001 -0.00001 0.67396 D8 2.79738 -0.00022 0.00000 0.00000 0.00001 2.79738 D9 -1.39224 -0.00021 0.00000 -0.00002 -0.00002 -1.39225 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000031 0.001800 YES RMS Displacement 0.000011 0.001200 YES Predicted change in Energy=-7.123088D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0923 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5326 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0918 -DE/DX = 0.0 ! ! R4 R(2,6) 1.093 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0923 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0918 -DE/DX = 0.0 ! ! R7 R(3,8) 1.093 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.4988 -DE/DX = 0.0 ! ! A2 A(1,2,5) 108.3913 -DE/DX = -0.0008 ! ! A3 A(1,2,6) 106.3957 -DE/DX = 0.0008 ! ! A4 A(3,2,5) 112.0051 -DE/DX = -0.0004 ! ! A5 A(3,2,6) 110.9231 -DE/DX = 0.0004 ! ! A6 A(5,2,6) 107.3722 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.4987 -DE/DX = 0.0 ! ! A8 A(2,3,7) 112.0054 -DE/DX = -0.0004 ! ! A9 A(2,3,8) 110.9235 -DE/DX = 0.0004 ! ! A10 A(4,3,7) 108.3909 -DE/DX = -0.0008 ! ! A11 A(4,3,8) 106.3957 -DE/DX = 0.0008 ! ! A12 A(7,3,8) 107.3721 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 156.9998 -DE/DX = 0.0024 ! ! D2 D(1,2,3,7) -81.3375 -DE/DX = 0.0011 ! ! D3 D(1,2,3,8) 38.6152 -DE/DX = 0.0011 ! ! D4 D(5,2,3,4) -81.3371 -DE/DX = 0.0011 ! ! D5 D(5,2,3,7) 40.3255 -DE/DX = -0.0002 ! ! D6 D(5,2,3,8) 160.2782 -DE/DX = -0.0002 ! ! D7 D(6,2,3,4) 38.6153 -DE/DX = 0.0011 ! ! D8 D(6,2,3,7) 160.2779 -DE/DX = -0.0002 ! ! D9 D(6,2,3,8) -79.7693 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00085200 RMS(Int)= 0.00126550 Iteration 2 RMS(Cart)= 0.00000105 RMS(Int)= 0.00126550 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126550 Iteration 1 RMS(Cart)= 0.00050127 RMS(Int)= 0.00074449 Iteration 2 RMS(Cart)= 0.00029498 RMS(Int)= 0.00082976 Iteration 3 RMS(Cart)= 0.00017359 RMS(Int)= 0.00094496 Iteration 4 RMS(Cart)= 0.00010215 RMS(Int)= 0.00102797 Iteration 5 RMS(Cart)= 0.00006011 RMS(Int)= 0.00108080 Iteration 6 RMS(Cart)= 0.00003537 RMS(Int)= 0.00111305 Iteration 7 RMS(Cart)= 0.00002081 RMS(Int)= 0.00113240 Iteration 8 RMS(Cart)= 0.00001225 RMS(Int)= 0.00114391 Iteration 9 RMS(Cart)= 0.00000721 RMS(Int)= 0.00115072 Iteration 10 RMS(Cart)= 0.00000424 RMS(Int)= 0.00115474 Iteration 11 RMS(Cart)= 0.00000250 RMS(Int)= 0.00115711 Iteration 12 RMS(Cart)= 0.00000147 RMS(Int)= 0.00115851 Iteration 13 RMS(Cart)= 0.00000086 RMS(Int)= 0.00115933 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.294545 -0.998907 0.768342 2 6 0 0.001880 -0.001396 1.100363 3 6 0 1.424989 0.001395 1.669229 4 1 0 1.868603 0.998906 1.633028 5 1 0 -0.730071 0.346585 1.831887 6 1 0 -0.072646 0.652486 0.227679 7 1 0 1.451005 -0.346582 2.703738 8 1 0 2.080547 -0.652485 1.088386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092307 0.000000 3 C 2.183804 1.532598 0.000000 4 H 3.068900 2.183802 1.092306 0.000000 5 H 1.769508 1.091773 2.188584 2.686666 0.000000 6 H 1.751757 1.093020 2.178279 2.421458 1.760473 7 H 2.686676 2.188590 1.091775 1.769505 2.449019 8 H 2.421467 2.178284 1.093020 1.751756 3.074168 6 7 8 6 H 0.000000 7 H 3.074169 0.000000 8 H 2.660829 1.760472 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.8845737 19.8740541 19.8544408 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1602797325 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.75D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000567 0.000211 -0.001419 Rot= 1.000000 -0.000018 0.000000 0.000044 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8571425709 A.U. after 6 cycles NFock= 6 Conv=0.29D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000956222 -0.000522565 0.002412768 2 6 0.000955629 0.000790217 -0.002349151 3 6 0.000927064 -0.000790202 -0.002360722 4 1 -0.000970358 0.000522526 0.002406782 5 1 -0.000018722 0.000167856 -0.000003325 6 1 0.000048372 -0.000170594 -0.000048250 7 1 0.000016084 -0.000167756 0.000010391 8 1 -0.000001847 0.000170519 -0.000068492 ------------------------------------------------------------------- Cartesian Forces: Max 0.002412768 RMS 0.001085007 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002068724 RMS 0.000612065 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 316 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01282 0.05260 0.05343 0.05426 0.15950 Eigenvalues --- 0.16000 0.16000 0.16000 0.16065 0.16540 Eigenvalues --- 0.28260 0.34628 0.34636 0.34636 0.34636 Eigenvalues --- 0.34637 0.354721000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.57476289D-06 EMin= 1.28229871D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00310944 RMS(Int)= 0.00000773 Iteration 2 RMS(Cart)= 0.00000700 RMS(Int)= 0.00000151 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000151 Iteration 1 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000073 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06416 0.00000 0.00000 0.00003 0.00003 2.06419 R2 2.89619 -0.00003 0.00000 -0.00029 -0.00029 2.89590 R3 2.06315 0.00006 0.00000 0.00004 0.00004 2.06319 R4 2.06551 -0.00007 0.00000 0.00001 0.00001 2.06552 R5 2.06416 0.00000 0.00000 0.00003 0.00003 2.06419 R6 2.06316 0.00006 0.00000 0.00004 0.00004 2.06319 R7 2.06551 -0.00007 0.00000 0.00001 0.00001 2.06552 A1 1.94601 -0.00002 0.00000 -0.00008 -0.00009 1.94593 A2 1.88893 -0.00064 0.00000 0.00273 0.00272 1.89166 A3 1.85993 0.00067 0.00000 -0.00267 -0.00267 1.85726 A4 1.95330 -0.00035 0.00000 0.00138 0.00137 1.95468 A5 1.93754 0.00035 0.00000 -0.00154 -0.00154 1.93600 A6 1.87400 0.00001 0.00000 0.00010 0.00010 1.87410 A7 1.94601 -0.00002 0.00000 -0.00008 -0.00009 1.94592 A8 1.95331 -0.00035 0.00000 0.00138 0.00137 1.95468 A9 1.93755 0.00035 0.00000 -0.00154 -0.00154 1.93600 A10 1.88893 -0.00064 0.00000 0.00273 0.00272 1.89165 A11 1.85993 0.00067 0.00000 -0.00267 -0.00267 1.85726 A12 1.87399 0.00001 0.00000 0.00010 0.00010 1.87410 D1 2.74889 0.00207 0.00000 0.00000 0.00000 2.74889 D2 -1.41567 0.00098 0.00000 0.00442 0.00443 -1.41124 D3 0.67793 0.00100 0.00000 0.00443 0.00443 0.68235 D4 -1.41566 0.00098 0.00000 0.00442 0.00443 -1.41124 D5 0.70296 -0.00010 0.00000 0.00885 0.00885 0.71182 D6 2.79656 -0.00008 0.00000 0.00885 0.00885 2.80541 D7 0.67793 0.00100 0.00000 0.00443 0.00443 0.68235 D8 2.79655 -0.00008 0.00000 0.00885 0.00885 2.80541 D9 -1.39304 -0.00006 0.00000 0.00885 0.00885 -1.38418 Item Value Threshold Converged? Maximum Force 0.000122 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.007031 0.001800 NO RMS Displacement 0.003110 0.001200 NO Predicted change in Energy=-2.799083D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.294664 -0.999244 0.769747 2 6 0 0.001449 -0.001587 1.101652 3 6 0 1.424413 0.001585 1.670460 4 1 0 1.867720 0.999244 1.634127 5 1 0 -0.731124 0.350306 1.830707 6 1 0 -0.070514 0.649118 0.226377 7 1 0 1.452581 -0.350302 2.703609 8 1 0 2.079901 -0.649117 1.085973 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092321 0.000000 3 C 2.183614 1.532442 0.000000 4 H 3.068715 2.183612 1.092320 0.000000 5 H 1.771276 1.091793 2.189435 2.685844 0.000000 6 H 1.750026 1.093025 2.177035 2.420972 1.760560 7 H 2.685854 2.189441 1.091795 1.771273 2.453849 8 H 2.420981 2.177040 1.093025 1.750025 3.074953 6 7 8 6 H 0.000000 7 H 3.074953 0.000000 8 H 2.654921 1.760559 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.8789470 19.8797870 19.8563156 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1622517302 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.75D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000529 -0.000178 0.001323 Rot= 1.000000 0.000015 -0.000000 -0.000037 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8571453637 A.U. after 6 cycles NFock= 6 Conv=0.39D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.001075034 -0.000574778 0.002686829 2 6 0.001075480 0.000871621 -0.002686952 3 6 0.001073094 -0.000871616 -0.002688042 4 1 -0.001073197 0.000574754 0.002687228 5 1 -0.000000598 0.000000328 -0.000000834 6 1 -0.000001217 0.000000548 0.000000818 7 1 0.000001233 -0.000000231 -0.000000293 8 1 0.000000239 -0.000000625 0.000001246 ------------------------------------------------------------------- Cartesian Forces: Max 0.002688042 RMS 0.001219312 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002331944 RMS 0.000686962 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 316 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.79D-06 DEPred=-2.80D-06 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 2.07D-02 DXNew= 5.0454D-01 6.2177D-02 Trust test= 9.98D-01 RLast= 2.07D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01285 0.05245 0.05344 0.05442 0.15947 Eigenvalues --- 0.16000 0.16000 0.16000 0.16065 0.16540 Eigenvalues --- 0.28261 0.34628 0.34636 0.34636 0.34636 Eigenvalues --- 0.34637 0.354711000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.28539497D-02 Quartic linear search produced a step of 0.00029. Iteration 1 RMS(Cart)= 0.00001102 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06419 -0.00000 0.00000 -0.00000 -0.00000 2.06419 R2 2.89590 0.00000 -0.00000 0.00000 0.00000 2.89590 R3 2.06319 -0.00000 0.00000 -0.00000 -0.00000 2.06319 R4 2.06552 -0.00000 0.00000 -0.00000 -0.00000 2.06552 R5 2.06419 -0.00000 0.00000 -0.00000 -0.00000 2.06419 R6 2.06319 -0.00000 0.00000 -0.00000 -0.00000 2.06319 R7 2.06552 -0.00000 0.00000 -0.00000 -0.00000 2.06552 A1 1.94593 -0.00001 -0.00000 0.00003 0.00003 1.94595 A2 1.89166 -0.00076 0.00000 -0.00000 -0.00000 1.89165 A3 1.85726 0.00080 -0.00000 -0.00000 -0.00001 1.85726 A4 1.95468 -0.00042 0.00000 0.00000 0.00000 1.95468 A5 1.93600 0.00042 -0.00000 -0.00000 -0.00000 1.93599 A6 1.87410 0.00000 0.00000 -0.00002 -0.00002 1.87408 A7 1.94592 -0.00001 -0.00000 0.00003 0.00003 1.94595 A8 1.95468 -0.00042 0.00000 0.00000 0.00000 1.95469 A9 1.93600 0.00042 -0.00000 -0.00000 -0.00000 1.93600 A10 1.89165 -0.00076 0.00000 -0.00000 -0.00000 1.89164 A11 1.85726 0.00080 -0.00000 -0.00000 -0.00001 1.85726 A12 1.87410 0.00000 0.00000 -0.00002 -0.00002 1.87408 D1 2.74889 0.00233 0.00000 0.00000 0.00000 2.74889 D2 -1.41124 0.00105 0.00000 0.00001 0.00001 -1.41123 D3 0.68235 0.00106 0.00000 -0.00001 -0.00001 0.68234 D4 -1.41124 0.00105 0.00000 0.00001 0.00001 -1.41122 D5 0.71182 -0.00023 0.00000 0.00003 0.00003 0.71184 D6 2.80541 -0.00022 0.00000 0.00000 0.00001 2.80542 D7 0.68235 0.00106 0.00000 -0.00001 -0.00001 0.68235 D8 2.80541 -0.00022 0.00000 0.00000 0.00001 2.80541 D9 -1.38418 -0.00021 0.00000 -0.00002 -0.00002 -1.38420 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000030 0.001800 YES RMS Displacement 0.000011 0.001200 YES Predicted change in Energy=-7.038976D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0923 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5324 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0918 -DE/DX = 0.0 ! ! R4 R(2,6) 1.093 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0923 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0918 -DE/DX = 0.0 ! ! R7 R(3,8) 1.093 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.4934 -DE/DX = 0.0 ! ! A2 A(1,2,5) 108.3839 -DE/DX = -0.0008 ! ! A3 A(1,2,6) 106.4133 -DE/DX = 0.0008 ! ! A4 A(3,2,5) 111.9948 -DE/DX = -0.0004 ! ! A5 A(3,2,6) 110.9244 -DE/DX = 0.0004 ! ! A6 A(5,2,6) 107.3781 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.4932 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.9952 -DE/DX = -0.0004 ! ! A9 A(2,3,8) 110.9248 -DE/DX = 0.0004 ! ! A10 A(4,3,7) 108.3835 -DE/DX = -0.0008 ! ! A11 A(4,3,8) 106.4132 -DE/DX = 0.0008 ! ! A12 A(7,3,8) 107.3779 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 157.4998 -DE/DX = 0.0023 ! ! D2 D(1,2,3,7) -80.8583 -DE/DX = 0.001 ! ! D3 D(1,2,3,8) 39.0959 -DE/DX = 0.0011 ! ! D4 D(5,2,3,4) -80.8579 -DE/DX = 0.001 ! ! D5 D(5,2,3,7) 40.784 -DE/DX = -0.0002 ! ! D6 D(5,2,3,8) 160.7382 -DE/DX = -0.0002 ! ! D7 D(6,2,3,4) 39.096 -DE/DX = 0.0011 ! ! D8 D(6,2,3,7) 160.7379 -DE/DX = -0.0002 ! ! D9 D(6,2,3,8) -79.3079 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00085226 RMS(Int)= 0.00126553 Iteration 2 RMS(Cart)= 0.00000105 RMS(Int)= 0.00126553 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126553 Iteration 1 RMS(Cart)= 0.00050145 RMS(Int)= 0.00074455 Iteration 2 RMS(Cart)= 0.00029510 RMS(Int)= 0.00082982 Iteration 3 RMS(Cart)= 0.00017366 RMS(Int)= 0.00094504 Iteration 4 RMS(Cart)= 0.00010220 RMS(Int)= 0.00102805 Iteration 5 RMS(Cart)= 0.00006014 RMS(Int)= 0.00108089 Iteration 6 RMS(Cart)= 0.00003539 RMS(Int)= 0.00111316 Iteration 7 RMS(Cart)= 0.00002083 RMS(Int)= 0.00113251 Iteration 8 RMS(Cart)= 0.00001226 RMS(Int)= 0.00114402 Iteration 9 RMS(Cart)= 0.00000721 RMS(Int)= 0.00115084 Iteration 10 RMS(Cart)= 0.00000424 RMS(Int)= 0.00115486 Iteration 11 RMS(Cart)= 0.00000250 RMS(Int)= 0.00115723 Iteration 12 RMS(Cart)= 0.00000147 RMS(Int)= 0.00115863 Iteration 13 RMS(Cart)= 0.00000087 RMS(Int)= 0.00115945 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.295999 -0.999766 0.772329 2 6 0 0.001988 -0.001365 1.100300 3 6 0 1.424955 0.001364 1.669108 4 1 0 1.866908 0.999766 1.636918 5 1 0 -0.729305 0.350467 1.830667 6 1 0 -0.071556 0.649373 0.225180 7 1 0 1.451290 -0.350464 2.702326 8 1 0 2.081480 -0.649372 1.085824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092321 0.000000 3 C 2.183611 1.532443 0.000000 4 H 3.069823 2.183609 1.092321 0.000000 5 H 1.769453 1.091793 2.188335 2.683179 0.000000 6 H 1.751972 1.093025 2.178161 2.423514 1.760558 7 H 2.683189 2.188340 1.091795 1.769449 2.450732 8 H 2.423523 2.178166 1.093025 1.751971 3.074895 6 7 8 6 H 0.000000 7 H 3.074896 0.000000 8 H 2.657632 1.760558 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.8772089 19.8774383 19.8585383 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1620849025 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.75D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000568 0.000207 -0.001420 Rot= 1.000000 -0.000017 0.000000 0.000043 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8571916956 A.U. after 6 cycles NFock= 6 Conv=0.29D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000943387 -0.000503925 0.002380367 2 6 0.000942691 0.000762211 -0.002317160 3 6 0.000914385 -0.000762198 -0.002328618 4 1 -0.000957326 0.000503888 0.002374473 5 1 -0.000018394 0.000167874 -0.000003847 6 1 0.000047794 -0.000170644 -0.000047480 7 1 0.000016193 -0.000167778 0.000009793 8 1 -0.000001956 0.000170571 -0.000067526 ------------------------------------------------------------------- Cartesian Forces: Max 0.002380367 RMS 0.001068903 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002038941 RMS 0.000603344 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 317 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01286 0.05262 0.05344 0.05426 0.15951 Eigenvalues --- 0.16000 0.16000 0.16000 0.16065 0.16540 Eigenvalues --- 0.28261 0.34628 0.34636 0.34636 0.34636 Eigenvalues --- 0.34637 0.354711000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.54476969D-06 EMin= 1.28558622D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00309748 RMS(Int)= 0.00000767 Iteration 2 RMS(Cart)= 0.00000694 RMS(Int)= 0.00000150 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000150 Iteration 1 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000073 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06419 0.00000 0.00000 0.00003 0.00003 2.06421 R2 2.89590 -0.00003 0.00000 -0.00029 -0.00029 2.89561 R3 2.06319 0.00006 0.00000 0.00004 0.00004 2.06323 R4 2.06552 -0.00007 0.00000 0.00001 0.00001 2.06552 R5 2.06419 0.00000 0.00000 0.00003 0.00003 2.06421 R6 2.06319 0.00006 0.00000 0.00004 0.00004 2.06323 R7 2.06552 -0.00007 0.00000 0.00001 0.00001 2.06552 A1 1.94592 -0.00002 0.00000 -0.00008 -0.00009 1.94583 A2 1.88880 -0.00063 0.00000 0.00272 0.00271 1.89152 A3 1.86024 0.00066 0.00000 -0.00266 -0.00266 1.85758 A4 1.95312 -0.00035 0.00000 0.00137 0.00137 1.95449 A5 1.93756 0.00035 0.00000 -0.00154 -0.00154 1.93602 A6 1.87410 0.00001 0.00000 0.00010 0.00010 1.87420 A7 1.94592 -0.00002 0.00000 -0.00008 -0.00009 1.94583 A8 1.95313 -0.00035 0.00000 0.00137 0.00137 1.95450 A9 1.93757 0.00035 0.00000 -0.00154 -0.00154 1.93603 A10 1.88880 -0.00063 0.00000 0.00271 0.00271 1.89151 A11 1.86024 0.00066 0.00000 -0.00266 -0.00266 1.85758 A12 1.87410 0.00001 0.00000 0.00010 0.00010 1.87420 D1 2.75762 0.00204 0.00000 0.00000 0.00000 2.75762 D2 -1.40730 0.00097 0.00000 0.00441 0.00441 -1.40290 D3 0.68632 0.00099 0.00000 0.00441 0.00441 0.69073 D4 -1.40730 0.00097 0.00000 0.00441 0.00441 -1.40289 D5 0.71097 -0.00010 0.00000 0.00881 0.00882 0.71978 D6 2.80459 -0.00008 0.00000 0.00882 0.00882 2.81340 D7 0.68632 0.00099 0.00000 0.00441 0.00441 0.69073 D8 2.80458 -0.00008 0.00000 0.00882 0.00882 2.81340 D9 -1.38498 -0.00006 0.00000 0.00882 0.00882 -1.37617 Item Value Threshold Converged? Maximum Force 0.000122 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.007001 0.001800 NO RMS Displacement 0.003098 0.001200 NO Predicted change in Energy=-2.783945D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.296125 -1.000095 0.773726 2 6 0 0.001558 -0.001551 1.101584 3 6 0 1.424381 0.001549 1.670335 4 1 0 1.866035 1.000094 1.638017 5 1 0 -0.730348 0.354172 1.829478 6 1 0 -0.069435 0.646011 0.223896 7 1 0 1.452866 -0.354169 2.702184 8 1 0 2.080829 -0.646010 1.083432 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092335 0.000000 3 C 2.183423 1.532290 0.000000 4 H 3.069640 2.183421 1.092335 0.000000 5 H 1.771215 1.091813 2.189184 2.682365 0.000000 6 H 1.750247 1.093028 2.176925 2.423048 1.760644 7 H 2.682375 2.189190 1.091814 1.771211 2.455562 8 H 2.423057 2.176930 1.093029 1.750246 3.075657 6 7 8 6 H 0.000000 7 H 3.075657 0.000000 8 H 2.651746 1.760644 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.8716634 19.8830660 19.8604050 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1640273498 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.75D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000527 -0.000173 0.001318 Rot= 1.000000 0.000014 -0.000000 -0.000036 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8571944733 A.U. after 6 cycles NFock= 6 Conv=0.39D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.001061608 -0.000554626 0.002653161 2 6 0.001062042 0.000840981 -0.002653287 3 6 0.001059620 -0.000840976 -0.002654383 4 1 -0.001059718 0.000554603 0.002653596 5 1 -0.000000587 0.000000320 -0.000000833 6 1 -0.000001200 0.000000539 0.000000805 7 1 0.000001212 -0.000000227 -0.000000294 8 1 0.000000239 -0.000000614 0.000001235 ------------------------------------------------------------------- Cartesian Forces: Max 0.002654383 RMS 0.001202375 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002300725 RMS 0.000677789 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 317 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.78D-06 DEPred=-2.78D-06 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 2.06D-02 DXNew= 5.0454D-01 6.1930D-02 Trust test= 9.98D-01 RLast= 2.06D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01289 0.05247 0.05345 0.05442 0.15947 Eigenvalues --- 0.16000 0.16000 0.16000 0.16065 0.16540 Eigenvalues --- 0.28262 0.34628 0.34636 0.34636 0.34636 Eigenvalues --- 0.34637 0.354701000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.28865110D-02 Quartic linear search produced a step of 0.00030. Iteration 1 RMS(Cart)= 0.00001087 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06421 -0.00000 0.00000 -0.00000 -0.00000 2.06421 R2 2.89561 0.00000 -0.00000 0.00000 0.00000 2.89561 R3 2.06323 -0.00000 0.00000 -0.00000 -0.00000 2.06323 R4 2.06552 -0.00000 0.00000 -0.00000 -0.00000 2.06552 R5 2.06421 -0.00000 0.00000 -0.00000 -0.00000 2.06421 R6 2.06323 -0.00000 0.00000 -0.00000 -0.00000 2.06323 R7 2.06552 -0.00000 0.00000 -0.00000 -0.00000 2.06552 A1 1.94583 -0.00001 -0.00000 0.00002 0.00002 1.94586 A2 1.89152 -0.00075 0.00000 -0.00000 -0.00000 1.89151 A3 1.85758 0.00079 -0.00000 -0.00000 -0.00001 1.85757 A4 1.95449 -0.00041 0.00000 0.00000 0.00000 1.95449 A5 1.93602 0.00041 -0.00000 -0.00000 -0.00000 1.93602 A6 1.87420 0.00000 0.00000 -0.00002 -0.00002 1.87419 A7 1.94583 -0.00001 -0.00000 0.00002 0.00002 1.94586 A8 1.95450 -0.00041 0.00000 0.00000 0.00000 1.95450 A9 1.93603 0.00041 -0.00000 -0.00000 -0.00000 1.93603 A10 1.89151 -0.00075 0.00000 -0.00000 -0.00000 1.89150 A11 1.85758 0.00079 -0.00000 -0.00000 -0.00001 1.85757 A12 1.87420 0.00000 0.00000 -0.00002 -0.00002 1.87418 D1 2.75762 0.00230 0.00000 0.00000 0.00000 2.75762 D2 -1.40290 0.00103 0.00000 0.00001 0.00001 -1.40288 D3 0.69073 0.00105 0.00000 -0.00001 -0.00001 0.69072 D4 -1.40289 0.00103 0.00000 0.00001 0.00001 -1.40287 D5 0.71978 -0.00023 0.00000 0.00002 0.00003 0.71981 D6 2.81340 -0.00022 0.00000 0.00000 0.00001 2.81341 D7 0.69073 0.00105 0.00000 -0.00001 -0.00001 0.69072 D8 2.81340 -0.00022 0.00000 0.00000 0.00001 2.81340 D9 -1.37617 -0.00021 0.00000 -0.00002 -0.00002 -1.37618 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000030 0.001800 YES RMS Displacement 0.000011 0.001200 YES Predicted change in Energy=-6.950572D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0923 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5323 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0918 -DE/DX = 0.0 ! ! R4 R(2,6) 1.093 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0923 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0918 -DE/DX = 0.0 ! ! R7 R(3,8) 1.093 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.488 -DE/DX = 0.0 ! ! A2 A(1,2,5) 108.3759 -DE/DX = -0.0008 ! ! A3 A(1,2,6) 106.4313 -DE/DX = 0.0008 ! ! A4 A(3,2,5) 111.9842 -DE/DX = -0.0004 ! ! A5 A(3,2,6) 110.9261 -DE/DX = 0.0004 ! ! A6 A(5,2,6) 107.3839 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.4879 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.9846 -DE/DX = -0.0004 ! ! A9 A(2,3,8) 110.9265 -DE/DX = 0.0004 ! ! A10 A(4,3,7) 108.3755 -DE/DX = -0.0008 ! ! A11 A(4,3,8) 106.4312 -DE/DX = 0.0008 ! ! A12 A(7,3,8) 107.3838 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 157.9998 -DE/DX = 0.0023 ! ! D2 D(1,2,3,7) -80.38 -DE/DX = 0.001 ! ! D3 D(1,2,3,8) 39.5756 -DE/DX = 0.001 ! ! D4 D(5,2,3,4) -80.3796 -DE/DX = 0.001 ! ! D5 D(5,2,3,7) 41.2406 -DE/DX = -0.0002 ! ! D6 D(5,2,3,8) 161.1962 -DE/DX = -0.0002 ! ! D7 D(6,2,3,4) 39.5757 -DE/DX = 0.001 ! ! D8 D(6,2,3,7) 161.1959 -DE/DX = -0.0002 ! ! D9 D(6,2,3,8) -78.8485 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00085251 RMS(Int)= 0.00126556 Iteration 2 RMS(Cart)= 0.00000105 RMS(Int)= 0.00126556 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126556 Iteration 1 RMS(Cart)= 0.00050162 RMS(Int)= 0.00074460 Iteration 2 RMS(Cart)= 0.00029522 RMS(Int)= 0.00082988 Iteration 3 RMS(Cart)= 0.00017374 RMS(Int)= 0.00094511 Iteration 4 RMS(Cart)= 0.00010225 RMS(Int)= 0.00102814 Iteration 5 RMS(Cart)= 0.00006017 RMS(Int)= 0.00108099 Iteration 6 RMS(Cart)= 0.00003541 RMS(Int)= 0.00111327 Iteration 7 RMS(Cart)= 0.00002084 RMS(Int)= 0.00113263 Iteration 8 RMS(Cart)= 0.00001227 RMS(Int)= 0.00114414 Iteration 9 RMS(Cart)= 0.00000722 RMS(Int)= 0.00115096 Iteration 10 RMS(Cart)= 0.00000425 RMS(Int)= 0.00115498 Iteration 11 RMS(Cart)= 0.00000250 RMS(Int)= 0.00115736 Iteration 12 RMS(Cart)= 0.00000147 RMS(Int)= 0.00115875 Iteration 13 RMS(Cart)= 0.00000087 RMS(Int)= 0.00115958 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.297456 -1.000605 0.776313 2 6 0 0.002098 -0.001334 1.100230 3 6 0 1.424923 0.001332 1.668982 4 1 0 1.865216 1.000605 1.640808 5 1 0 -0.728529 0.354329 1.829437 6 1 0 -0.070481 0.646261 0.222697 7 1 0 1.451576 -0.354326 2.700900 8 1 0 2.082413 -0.646261 1.083284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092336 0.000000 3 C 2.183420 1.532291 0.000000 4 H 3.070724 2.183418 1.092336 0.000000 5 H 1.769390 1.091813 2.188084 2.679696 0.000000 6 H 1.752192 1.093028 2.178051 2.425597 1.760643 7 H 2.679706 2.188089 1.091814 1.769386 2.452448 8 H 2.425606 2.178056 1.093028 1.752191 3.075601 6 7 8 6 H 0.000000 7 H 3.075601 0.000000 8 H 2.654463 1.760643 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.8699476 19.8807648 19.8625797 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1638619996 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.75D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000568 0.000202 -0.001421 Rot= 1.000000 -0.000017 0.000000 0.000042 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8572401470 A.U. after 6 cycles NFock= 6 Conv=0.29D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000929868 -0.000485266 0.002346245 2 6 0.000929054 0.000734158 -0.002283451 3 6 0.000901028 -0.000734147 -0.002294787 4 1 -0.000943602 0.000485233 0.002340447 5 1 -0.000018071 0.000167895 -0.000004371 6 1 0.000047220 -0.000170689 -0.000046714 7 1 0.000016306 -0.000167801 0.000009196 8 1 -0.000002065 0.000170617 -0.000066566 ------------------------------------------------------------------- Cartesian Forces: Max 0.002346245 RMS 0.001052097 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002007758 RMS 0.000594212 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 318 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01289 0.05264 0.05345 0.05426 0.15951 Eigenvalues --- 0.16000 0.16000 0.16000 0.16065 0.16540 Eigenvalues --- 0.28262 0.34628 0.34636 0.34636 0.34636 Eigenvalues --- 0.34637 0.354701000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.51538559D-06 EMin= 1.28883968D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00308573 RMS(Int)= 0.00000761 Iteration 2 RMS(Cart)= 0.00000688 RMS(Int)= 0.00000149 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000149 Iteration 1 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000073 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06422 0.00000 0.00000 0.00003 0.00003 2.06424 R2 2.89561 -0.00003 0.00000 -0.00029 -0.00029 2.89533 R3 2.06323 0.00006 0.00000 0.00004 0.00004 2.06327 R4 2.06552 -0.00007 0.00000 0.00001 0.00001 2.06553 R5 2.06422 0.00000 0.00000 0.00003 0.00003 2.06424 R6 2.06323 0.00006 0.00000 0.00004 0.00004 2.06327 R7 2.06552 -0.00007 0.00000 0.00001 0.00001 2.06553 A1 1.94583 -0.00002 0.00000 -0.00008 -0.00009 1.94574 A2 1.88866 -0.00062 0.00000 0.00270 0.00270 1.89136 A3 1.86055 0.00065 0.00000 -0.00265 -0.00265 1.85790 A4 1.95294 -0.00034 0.00000 0.00137 0.00136 1.95430 A5 1.93759 0.00034 0.00000 -0.00153 -0.00153 1.93606 A6 1.87420 0.00001 0.00000 0.00010 0.00010 1.87430 A7 1.94582 -0.00002 0.00000 -0.00008 -0.00009 1.94574 A8 1.95295 -0.00034 0.00000 0.00137 0.00136 1.95431 A9 1.93760 0.00034 0.00000 -0.00153 -0.00153 1.93607 A10 1.88866 -0.00062 0.00000 0.00270 0.00270 1.89136 A11 1.86055 0.00065 0.00000 -0.00265 -0.00265 1.85790 A12 1.87420 0.00001 0.00000 0.00010 0.00010 1.87430 D1 2.76634 0.00201 0.00000 0.00000 0.00000 2.76634 D2 -1.39896 0.00096 0.00000 0.00439 0.00439 -1.39457 D3 0.69469 0.00097 0.00000 0.00439 0.00439 0.69908 D4 -1.39895 0.00096 0.00000 0.00439 0.00439 -1.39456 D5 0.71894 -0.00009 0.00000 0.00878 0.00878 0.72772 D6 2.81258 -0.00008 0.00000 0.00878 0.00878 2.82136 D7 0.69469 0.00097 0.00000 0.00439 0.00439 0.69908 D8 2.81258 -0.00008 0.00000 0.00878 0.00878 2.82136 D9 -1.37697 -0.00006 0.00000 0.00879 0.00878 -1.36818 Item Value Threshold Converged? Maximum Force 0.000122 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.006972 0.001800 NO RMS Displacement 0.003086 0.001200 NO Predicted change in Energy=-2.769103D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.297587 -1.000925 0.777703 2 6 0 0.001668 -0.001514 1.101509 3 6 0 1.424352 0.001512 1.670205 4 1 0 1.864354 1.000925 1.641906 5 1 0 -0.729563 0.358019 1.828238 6 1 0 -0.068372 0.642905 0.221432 7 1 0 1.453152 -0.358015 2.700745 8 1 0 2.081758 -0.642904 1.080914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092349 0.000000 3 C 2.183236 1.532140 0.000000 4 H 3.070544 2.183234 1.092349 0.000000 5 H 1.771146 1.091833 2.188933 2.678890 0.000000 6 H 1.750473 1.093032 2.176822 2.425150 1.760728 7 H 2.678901 2.188938 1.091834 1.771142 2.457278 8 H 2.425160 2.176827 1.093032 1.750472 3.076340 6 7 8 6 H 0.000000 7 H 3.076340 0.000000 8 H 2.648598 1.760727 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.8644859 19.8862858 19.8644361 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1657739397 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.75D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000525 -0.000168 0.001313 Rot= 1.000000 0.000014 -0.000000 -0.000035 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8572429100 A.U. after 6 cycles NFock= 6 Conv=0.38D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.001047502 -0.000534479 0.002617798 2 6 0.001047923 0.000810351 -0.002617927 3 6 0.001045472 -0.000810346 -0.002619027 4 1 -0.001045565 0.000534457 0.002618267 5 1 -0.000000576 0.000000312 -0.000000831 6 1 -0.000001183 0.000000530 0.000000792 7 1 0.000001191 -0.000000224 -0.000000294 8 1 0.000000240 -0.000000602 0.000001223 ------------------------------------------------------------------- Cartesian Forces: Max 0.002619027 RMS 0.001184752 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002268134 RMS 0.000668211 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 318 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.76D-06 DEPred=-2.77D-06 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 2.06D-02 DXNew= 5.0454D-01 6.1688D-02 Trust test= 9.98D-01 RLast= 2.06D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01292 0.05249 0.05345 0.05442 0.15948 Eigenvalues --- 0.16000 0.16000 0.16000 0.16065 0.16540 Eigenvalues --- 0.28263 0.34628 0.34636 0.34636 0.34636 Eigenvalues --- 0.34637 0.354681000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.29187128D-02 Quartic linear search produced a step of 0.00031. Iteration 1 RMS(Cart)= 0.00001071 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06424 -0.00000 0.00000 -0.00000 -0.00000 2.06424 R2 2.89533 0.00000 -0.00000 0.00000 0.00000 2.89533 R3 2.06327 -0.00000 0.00000 -0.00000 -0.00000 2.06327 R4 2.06553 -0.00000 0.00000 -0.00000 -0.00000 2.06553 R5 2.06424 -0.00000 0.00000 -0.00000 -0.00000 2.06424 R6 2.06327 -0.00000 0.00000 -0.00000 -0.00000 2.06327 R7 2.06553 -0.00000 0.00000 -0.00000 -0.00000 2.06553 A1 1.94574 -0.00001 -0.00000 0.00002 0.00002 1.94576 A2 1.89136 -0.00074 0.00000 -0.00000 -0.00000 1.89136 A3 1.85790 0.00078 -0.00000 -0.00000 -0.00000 1.85790 A4 1.95430 -0.00040 0.00000 0.00000 0.00000 1.95431 A5 1.93606 0.00041 -0.00000 -0.00000 -0.00000 1.93606 A6 1.87430 0.00000 0.00000 -0.00002 -0.00002 1.87429 A7 1.94574 -0.00001 -0.00000 0.00002 0.00002 1.94576 A8 1.95431 -0.00040 0.00000 0.00000 0.00000 1.95431 A9 1.93607 0.00041 -0.00000 -0.00000 -0.00000 1.93607 A10 1.89136 -0.00074 0.00000 -0.00000 -0.00000 1.89135 A11 1.85790 0.00078 -0.00000 -0.00000 -0.00000 1.85789 A12 1.87430 0.00000 0.00000 -0.00002 -0.00002 1.87428 D1 2.76634 0.00227 0.00000 0.00000 0.00000 2.76635 D2 -1.39457 0.00102 0.00000 0.00001 0.00001 -1.39455 D3 0.69908 0.00103 0.00000 -0.00001 -0.00001 0.69907 D4 -1.39456 0.00102 0.00000 0.00001 0.00001 -1.39454 D5 0.72772 -0.00023 0.00000 0.00002 0.00003 0.72774 D6 2.82136 -0.00022 0.00000 0.00000 0.00001 2.82137 D7 0.69908 0.00103 0.00000 -0.00001 -0.00001 0.69907 D8 2.82136 -0.00022 0.00000 0.00000 0.00001 2.82136 D9 -1.36818 -0.00020 0.00000 -0.00002 -0.00002 -1.36820 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000029 0.001800 YES RMS Displacement 0.000011 0.001200 YES Predicted change in Energy=-6.857954D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0923 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5321 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0918 -DE/DX = 0.0 ! ! R4 R(2,6) 1.093 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0923 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0918 -DE/DX = 0.0 ! ! R7 R(3,8) 1.093 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.4827 -DE/DX = 0.0 ! ! A2 A(1,2,5) 108.3672 -DE/DX = -0.0007 ! ! A3 A(1,2,6) 106.4499 -DE/DX = 0.0008 ! ! A4 A(3,2,5) 111.9734 -DE/DX = -0.0004 ! ! A5 A(3,2,6) 110.9282 -DE/DX = 0.0004 ! ! A6 A(5,2,6) 107.3897 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.4826 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.9737 -DE/DX = -0.0004 ! ! A9 A(2,3,8) 110.9286 -DE/DX = 0.0004 ! ! A10 A(4,3,7) 108.3668 -DE/DX = -0.0007 ! ! A11 A(4,3,8) 106.4498 -DE/DX = 0.0008 ! ! A12 A(7,3,8) 107.3895 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 158.4998 -DE/DX = 0.0023 ! ! D2 D(1,2,3,7) -79.9027 -DE/DX = 0.001 ! ! D3 D(1,2,3,8) 40.0544 -DE/DX = 0.001 ! ! D4 D(5,2,3,4) -79.9023 -DE/DX = 0.001 ! ! D5 D(5,2,3,7) 41.6951 -DE/DX = -0.0002 ! ! D6 D(5,2,3,8) 161.6522 -DE/DX = -0.0002 ! ! D7 D(6,2,3,4) 40.0544 -DE/DX = 0.001 ! ! D8 D(6,2,3,7) 161.6518 -DE/DX = -0.0002 ! ! D9 D(6,2,3,8) -78.391 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00085275 RMS(Int)= 0.00126560 Iteration 2 RMS(Cart)= 0.00000105 RMS(Int)= 0.00126559 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126559 Iteration 1 RMS(Cart)= 0.00050179 RMS(Int)= 0.00074466 Iteration 2 RMS(Cart)= 0.00029533 RMS(Int)= 0.00082994 Iteration 3 RMS(Cart)= 0.00017381 RMS(Int)= 0.00094518 Iteration 4 RMS(Cart)= 0.00010230 RMS(Int)= 0.00102822 Iteration 5 RMS(Cart)= 0.00006021 RMS(Int)= 0.00108109 Iteration 6 RMS(Cart)= 0.00003543 RMS(Int)= 0.00111337 Iteration 7 RMS(Cart)= 0.00002085 RMS(Int)= 0.00113274 Iteration 8 RMS(Cart)= 0.00001227 RMS(Int)= 0.00114426 Iteration 9 RMS(Cart)= 0.00000722 RMS(Int)= 0.00115108 Iteration 10 RMS(Cart)= 0.00000425 RMS(Int)= 0.00115510 Iteration 11 RMS(Cart)= 0.00000250 RMS(Int)= 0.00115748 Iteration 12 RMS(Cart)= 0.00000147 RMS(Int)= 0.00115888 Iteration 13 RMS(Cart)= 0.00000087 RMS(Int)= 0.00115970 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.298914 -1.001424 0.780295 2 6 0 0.002209 -0.001302 1.100154 3 6 0 1.424895 0.001301 1.668851 4 1 0 1.863528 1.001424 1.644698 5 1 0 -0.727745 0.358171 1.828196 6 1 0 -0.069422 0.643151 0.220230 7 1 0 1.451864 -0.358167 2.699461 8 1 0 2.083347 -0.643150 1.080767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092350 0.000000 3 C 2.183233 1.532142 0.000000 4 H 3.071603 2.183231 1.092350 0.000000 5 H 1.769320 1.091833 2.187832 2.676218 0.000000 6 H 1.752417 1.093032 2.177948 2.427707 1.760727 7 H 2.676229 2.187837 1.091834 1.769316 2.454167 8 H 2.427717 2.177953 1.093032 1.752416 3.076286 6 7 8 6 H 0.000000 7 H 3.076286 0.000000 8 H 2.651322 1.760726 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.8627939 19.8840324 19.8665625 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1656101790 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.75D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000568 0.000197 -0.001422 Rot= 1.000000 -0.000016 0.000000 0.000041 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8572878962 A.U. after 6 cycles NFock= 6 Conv=0.29D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000915679 -0.000466619 0.002310434 2 6 0.000914729 0.000706105 -0.002248052 3 6 0.000887004 -0.000706097 -0.002259258 4 1 -0.000929200 0.000466589 0.002304736 5 1 -0.000017752 0.000167917 -0.000004896 6 1 0.000046649 -0.000170729 -0.000045952 7 1 0.000016423 -0.000167827 0.000008600 8 1 -0.000002174 0.000170660 -0.000065611 ------------------------------------------------------------------- Cartesian Forces: Max 0.002310434 RMS 0.001034605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001975202 RMS 0.000584678 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 319 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01292 0.05266 0.05345 0.05425 0.15951 Eigenvalues --- 0.16000 0.16000 0.16000 0.16065 0.16540 Eigenvalues --- 0.28263 0.34628 0.34636 0.34636 0.34636 Eigenvalues --- 0.34637 0.354681000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.48661595D-06 EMin= 1.29205709D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00307418 RMS(Int)= 0.00000755 Iteration 2 RMS(Cart)= 0.00000683 RMS(Int)= 0.00000148 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000148 Iteration 1 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000073 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06424 0.00000 0.00000 0.00003 0.00003 2.06427 R2 2.89533 -0.00003 0.00000 -0.00028 -0.00028 2.89505 R3 2.06327 0.00006 0.00000 0.00004 0.00004 2.06330 R4 2.06553 -0.00007 0.00000 0.00001 0.00001 2.06554 R5 2.06424 0.00000 0.00000 0.00003 0.00003 2.06427 R6 2.06327 0.00006 0.00000 0.00004 0.00004 2.06331 R7 2.06553 -0.00007 0.00000 0.00001 0.00001 2.06554 A1 1.94573 -0.00002 0.00000 -0.00008 -0.00008 1.94565 A2 1.88851 -0.00061 0.00000 0.00270 0.00269 1.89120 A3 1.86088 0.00064 0.00000 -0.00264 -0.00264 1.85823 A4 1.95275 -0.00034 0.00000 0.00136 0.00136 1.95411 A5 1.93763 0.00034 0.00000 -0.00152 -0.00152 1.93611 A6 1.87430 0.00001 0.00000 0.00010 0.00010 1.87440 A7 1.94573 -0.00002 0.00000 -0.00008 -0.00008 1.94565 A8 1.95276 -0.00034 0.00000 0.00136 0.00136 1.95412 A9 1.93764 0.00034 0.00000 -0.00152 -0.00152 1.93611 A10 1.88850 -0.00061 0.00000 0.00269 0.00269 1.89119 A11 1.86087 0.00064 0.00000 -0.00264 -0.00264 1.85823 A12 1.87430 0.00001 0.00000 0.00010 0.00010 1.87440 D1 2.77507 0.00198 0.00000 0.00000 0.00000 2.77507 D2 -1.39063 0.00094 0.00000 0.00437 0.00437 -1.38625 D3 0.70304 0.00096 0.00000 0.00438 0.00438 0.70742 D4 -1.39062 0.00094 0.00000 0.00437 0.00437 -1.38625 D5 0.72687 -0.00009 0.00000 0.00874 0.00875 0.73562 D6 2.82054 -0.00007 0.00000 0.00875 0.00875 2.82929 D7 0.70304 0.00096 0.00000 0.00438 0.00438 0.70742 D8 2.82053 -0.00007 0.00000 0.00875 0.00875 2.82928 D9 -1.36898 -0.00006 0.00000 0.00875 0.00875 -1.36023 Item Value Threshold Converged? Maximum Force 0.000121 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.006944 0.001800 NO RMS Displacement 0.003075 0.001200 NO Predicted change in Energy=-2.754562D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.299052 -1.001736 0.781677 2 6 0 0.001780 -0.001477 1.101429 3 6 0 1.424327 0.001475 1.670070 4 1 0 1.862675 1.001735 1.645795 5 1 0 -0.728770 0.361845 1.826988 6 1 0 -0.067324 0.639801 0.218983 7 1 0 1.453438 -0.361842 2.699292 8 1 0 2.082687 -0.639800 1.078417 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092364 0.000000 3 C 2.183051 1.531993 0.000000 4 H 3.071426 2.183049 1.092363 0.000000 5 H 1.771069 1.091853 2.188680 2.675421 0.000000 6 H 1.750704 1.093034 2.176726 2.427280 1.760810 7 H 2.675432 2.188685 1.091854 1.771065 2.458998 8 H 2.427289 2.176732 1.093034 1.750703 3.077003 6 7 8 6 H 0.000000 7 H 3.077002 0.000000 8 H 2.645478 1.760810 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.8574186 19.8894453 19.8684065 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1674906801 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.75D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000523 -0.000163 0.001309 Rot= 1.000000 0.000014 -0.000000 -0.000034 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8572906448 A.U. after 6 cycles NFock= 6 Conv=0.38D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.001032726 -0.000514364 0.002580770 2 6 0.001033134 0.000779775 -0.002580903 3 6 0.001030660 -0.000779769 -0.002582005 4 1 -0.001030748 0.000514344 0.002581271 5 1 -0.000000565 0.000000303 -0.000000829 6 1 -0.000001165 0.000000520 0.000000779 7 1 0.000001170 -0.000000220 -0.000000295 8 1 0.000000240 -0.000000589 0.000001211 ------------------------------------------------------------------- Cartesian Forces: Max 0.002582005 RMS 0.001166458 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002234200 RMS 0.000658236 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 319 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.75D-06 DEPred=-2.75D-06 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 2.05D-02 DXNew= 5.0454D-01 6.1450D-02 Trust test= 9.98D-01 RLast= 2.05D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01295 0.05251 0.05346 0.05441 0.15948 Eigenvalues --- 0.16000 0.16000 0.16000 0.16065 0.16540 Eigenvalues --- 0.28264 0.34628 0.34636 0.34636 0.34636 Eigenvalues --- 0.34637 0.354671000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.29505342D-02 Quartic linear search produced a step of 0.00032. Iteration 1 RMS(Cart)= 0.00001056 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06427 -0.00000 0.00000 -0.00000 -0.00000 2.06427 R2 2.89505 0.00000 -0.00000 0.00000 0.00000 2.89505 R3 2.06330 -0.00000 0.00000 -0.00000 -0.00000 2.06330 R4 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R5 2.06427 -0.00000 0.00000 -0.00000 -0.00000 2.06427 R6 2.06331 -0.00000 0.00000 -0.00000 -0.00000 2.06331 R7 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 A1 1.94565 -0.00001 -0.00000 0.00002 0.00002 1.94567 A2 1.89120 -0.00073 0.00000 -0.00000 -0.00000 1.89120 A3 1.85823 0.00076 -0.00000 -0.00000 -0.00000 1.85823 A4 1.95411 -0.00040 0.00000 0.00000 0.00000 1.95411 A5 1.93611 0.00040 -0.00000 -0.00000 -0.00000 1.93611 A6 1.87440 0.00000 0.00000 -0.00002 -0.00002 1.87439 A7 1.94565 -0.00001 -0.00000 0.00002 0.00002 1.94567 A8 1.95412 -0.00040 0.00000 0.00000 0.00000 1.95412 A9 1.93611 0.00040 -0.00000 -0.00000 -0.00000 1.93611 A10 1.89119 -0.00073 0.00000 -0.00000 -0.00000 1.89119 A11 1.85823 0.00076 -0.00000 -0.00000 -0.00000 1.85823 A12 1.87440 0.00000 0.00000 -0.00002 -0.00002 1.87438 D1 2.77507 0.00223 0.00000 0.00000 0.00000 2.77507 D2 -1.38625 0.00101 0.00000 0.00001 0.00001 -1.38624 D3 0.70742 0.00102 0.00000 -0.00001 -0.00001 0.70741 D4 -1.38625 0.00101 0.00000 0.00001 0.00001 -1.38623 D5 0.73562 -0.00022 0.00000 0.00002 0.00003 0.73564 D6 2.82929 -0.00021 0.00000 0.00000 0.00001 2.82929 D7 0.70742 0.00102 0.00000 -0.00001 -0.00001 0.70741 D8 2.82928 -0.00021 0.00000 0.00000 0.00001 2.82929 D9 -1.36023 -0.00020 0.00000 -0.00002 -0.00002 -1.36025 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000029 0.001800 YES RMS Displacement 0.000011 0.001200 YES Predicted change in Energy=-6.761174D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0924 -DE/DX = 0.0 ! ! R2 R(2,3) 1.532 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0919 -DE/DX = 0.0 ! ! R4 R(2,6) 1.093 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0924 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0919 -DE/DX = 0.0 ! ! R7 R(3,8) 1.093 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.4775 -DE/DX = 0.0 ! ! A2 A(1,2,5) 108.3579 -DE/DX = -0.0007 ! ! A3 A(1,2,6) 106.469 -DE/DX = 0.0008 ! ! A4 A(3,2,5) 111.9622 -DE/DX = -0.0004 ! ! A5 A(3,2,6) 110.9308 -DE/DX = 0.0004 ! ! A6 A(5,2,6) 107.3953 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.4773 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.9626 -DE/DX = -0.0004 ! ! A9 A(2,3,8) 110.9312 -DE/DX = 0.0004 ! ! A10 A(4,3,7) 108.3574 -DE/DX = -0.0007 ! ! A11 A(4,3,8) 106.4689 -DE/DX = 0.0008 ! ! A12 A(7,3,8) 107.3952 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 158.9998 -DE/DX = 0.0022 ! ! D2 D(1,2,3,7) -79.4264 -DE/DX = 0.001 ! ! D3 D(1,2,3,8) 40.5322 -DE/DX = 0.001 ! ! D4 D(5,2,3,4) -79.426 -DE/DX = 0.001 ! ! D5 D(5,2,3,7) 42.1477 -DE/DX = -0.0002 ! ! D6 D(5,2,3,8) 162.1063 -DE/DX = -0.0002 ! ! D7 D(6,2,3,4) 40.5322 -DE/DX = 0.001 ! ! D8 D(6,2,3,7) 162.1059 -DE/DX = -0.0002 ! ! D9 D(6,2,3,8) -77.9355 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00085299 RMS(Int)= 0.00126563 Iteration 2 RMS(Cart)= 0.00000105 RMS(Int)= 0.00126563 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126563 Iteration 1 RMS(Cart)= 0.00050195 RMS(Int)= 0.00074471 Iteration 2 RMS(Cart)= 0.00029544 RMS(Int)= 0.00083000 Iteration 3 RMS(Cart)= 0.00017389 RMS(Int)= 0.00094525 Iteration 4 RMS(Cart)= 0.00010234 RMS(Int)= 0.00102831 Iteration 5 RMS(Cart)= 0.00006024 RMS(Int)= 0.00108118 Iteration 6 RMS(Cart)= 0.00003545 RMS(Int)= 0.00111347 Iteration 7 RMS(Cart)= 0.00002087 RMS(Int)= 0.00113285 Iteration 8 RMS(Cart)= 0.00001228 RMS(Int)= 0.00114437 Iteration 9 RMS(Cart)= 0.00000723 RMS(Int)= 0.00115119 Iteration 10 RMS(Cart)= 0.00000425 RMS(Int)= 0.00115522 Iteration 11 RMS(Cart)= 0.00000250 RMS(Int)= 0.00115760 Iteration 12 RMS(Cart)= 0.00000147 RMS(Int)= 0.00115900 Iteration 13 RMS(Cart)= 0.00000087 RMS(Int)= 0.00115982 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.300373 -1.002223 0.784274 2 6 0 0.002321 -0.001270 1.100073 3 6 0 1.424870 0.001269 1.668714 4 1 0 1.861843 1.002223 1.648587 5 1 0 -0.726953 0.361993 1.826945 6 1 0 -0.068379 0.640042 0.217778 7 1 0 1.452152 -0.361989 2.698008 8 1 0 2.084281 -0.640041 1.078272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092364 0.000000 3 C 2.183048 1.531994 0.000000 4 H 3.072462 2.183046 1.092364 0.000000 5 H 1.769243 1.091853 2.187579 2.672745 0.000000 6 H 1.752648 1.093034 2.177852 2.429844 1.760809 7 H 2.672756 2.187584 1.091854 1.769239 2.455890 8 H 2.429853 2.177858 1.093034 1.752646 3.076950 6 7 8 6 H 0.000000 7 H 3.076950 0.000000 8 H 2.648208 1.760809 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.8557517 19.8872399 19.8704845 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1673286140 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.75D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000569 0.000193 -0.001423 Rot= 1.000000 -0.000016 0.000000 0.000040 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8573349149 A.U. after 6 cycles NFock= 6 Conv=0.29D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000900831 -0.000448012 0.002272963 2 6 0.000899729 0.000678098 -0.002210994 3 6 0.000872326 -0.000678091 -0.002222062 4 1 -0.000914132 0.000447987 0.002267368 5 1 -0.000017438 0.000167941 -0.000005423 6 1 0.000046082 -0.000170764 -0.000045194 7 1 0.000016546 -0.000167856 0.000008005 8 1 -0.000002282 0.000170698 -0.000064663 ------------------------------------------------------------------- Cartesian Forces: Max 0.002272963 RMS 0.001016442 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001941302 RMS 0.000574751 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 320 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01295 0.05268 0.05346 0.05425 0.15952 Eigenvalues --- 0.16000 0.16000 0.16000 0.16065 0.16540 Eigenvalues --- 0.28264 0.34628 0.34636 0.34636 0.34636 Eigenvalues --- 0.34637 0.354671000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.45846753D-06 EMin= 1.29523635D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00306284 RMS(Int)= 0.00000749 Iteration 2 RMS(Cart)= 0.00000678 RMS(Int)= 0.00000147 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000147 Iteration 1 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000073 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06427 0.00000 0.00000 0.00002 0.00002 2.06429 R2 2.89505 -0.00003 0.00000 -0.00028 -0.00028 2.89477 R3 2.06330 0.00006 0.00000 0.00004 0.00004 2.06334 R4 2.06554 -0.00007 0.00000 0.00000 0.00000 2.06554 R5 2.06427 0.00000 0.00000 0.00002 0.00002 2.06429 R6 2.06331 0.00006 0.00000 0.00004 0.00004 2.06334 R7 2.06554 -0.00007 0.00000 0.00000 0.00000 2.06554 A1 1.94564 -0.00002 0.00000 -0.00008 -0.00008 1.94556 A2 1.88835 -0.00060 0.00000 0.00269 0.00268 1.89103 A3 1.86121 0.00063 0.00000 -0.00263 -0.00263 1.85858 A4 1.95256 -0.00033 0.00000 0.00136 0.00136 1.95391 A5 1.93767 0.00033 0.00000 -0.00151 -0.00151 1.93616 A6 1.87440 0.00001 0.00000 0.00010 0.00010 1.87450 A7 1.94564 -0.00002 0.00000 -0.00008 -0.00008 1.94556 A8 1.95256 -0.00033 0.00000 0.00136 0.00136 1.95392 A9 1.93768 0.00033 0.00000 -0.00151 -0.00151 1.93617 A10 1.88834 -0.00060 0.00000 0.00269 0.00268 1.89102 A11 1.86121 0.00063 0.00000 -0.00263 -0.00263 1.85857 A12 1.87440 0.00001 0.00000 0.00010 0.00010 1.87450 D1 2.78379 0.00194 0.00000 0.00000 0.00000 2.78380 D2 -1.38231 0.00093 0.00000 0.00436 0.00436 -1.37796 D3 0.71138 0.00094 0.00000 0.00436 0.00436 0.71574 D4 -1.38231 0.00093 0.00000 0.00436 0.00436 -1.37795 D5 0.73477 -0.00009 0.00000 0.00871 0.00871 0.74348 D6 2.82847 -0.00007 0.00000 0.00872 0.00871 2.83718 D7 0.71138 0.00094 0.00000 0.00436 0.00436 0.71574 D8 2.82846 -0.00007 0.00000 0.00871 0.00871 2.83717 D9 -1.36103 -0.00005 0.00000 0.00872 0.00872 -1.35231 Item Value Threshold Converged? Maximum Force 0.000121 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.006916 0.001800 NO RMS Displacement 0.003063 0.001200 NO Predicted change in Energy=-2.740324D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.300519 -1.002527 0.785649 2 6 0 0.001892 -0.001440 1.101343 3 6 0 1.424305 0.001438 1.669930 4 1 0 1.861000 1.002526 1.649683 5 1 0 -0.727969 0.365652 1.825728 6 1 0 -0.066293 0.636697 0.216549 7 1 0 1.453727 -0.365649 2.697827 8 1 0 2.083617 -0.636697 1.075943 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092377 0.000000 3 C 2.182869 1.531848 0.000000 4 H 3.072288 2.182867 1.092377 0.000000 5 H 1.770986 1.091873 2.188426 2.671957 0.000000 6 H 1.750940 1.093036 2.176638 2.429436 1.760891 7 H 2.671968 2.188431 1.091875 1.770982 2.460722 8 H 2.429446 2.176643 1.093036 1.750939 3.077645 6 7 8 6 H 0.000000 7 H 3.077644 0.000000 8 H 2.642386 1.760891 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.8504652 19.8925434 19.8723138 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1691767774 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.75D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000521 -0.000158 0.001304 Rot= 1.000000 0.000013 -0.000000 -0.000033 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8573376494 A.U. after 6 cycles NFock= 6 Conv=0.38D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.001017295 -0.000494313 0.002542109 2 6 0.001017689 0.000749297 -0.002542246 3 6 0.001015200 -0.000749291 -0.002543347 4 1 -0.001015281 0.000494294 0.002542641 5 1 -0.000000554 0.000000294 -0.000000826 6 1 -0.000001148 0.000000510 0.000000767 7 1 0.000001149 -0.000000216 -0.000000296 8 1 0.000000239 -0.000000575 0.000001197 ------------------------------------------------------------------- Cartesian Forces: Max 0.002543347 RMS 0.001147507 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002198951 RMS 0.000647873 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 320 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.73D-06 DEPred=-2.74D-06 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 2.04D-02 DXNew= 5.0454D-01 6.1217D-02 Trust test= 9.98D-01 RLast= 2.04D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01298 0.05254 0.05346 0.05441 0.15948 Eigenvalues --- 0.16000 0.16000 0.16000 0.16065 0.16540 Eigenvalues --- 0.28265 0.34628 0.34636 0.34636 0.34636 Eigenvalues --- 0.34637 0.354661000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.29819559D-02 Quartic linear search produced a step of 0.00034. Iteration 1 RMS(Cart)= 0.00001040 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06429 -0.00000 0.00000 -0.00000 -0.00000 2.06429 R2 2.89477 0.00000 -0.00000 0.00000 0.00000 2.89478 R3 2.06334 -0.00000 0.00000 -0.00000 -0.00000 2.06334 R4 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R5 2.06429 -0.00000 0.00000 -0.00000 -0.00000 2.06429 R6 2.06334 -0.00000 0.00000 -0.00000 -0.00000 2.06334 R7 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 A1 1.94556 -0.00001 -0.00000 0.00002 0.00002 1.94558 A2 1.89103 -0.00072 0.00000 -0.00000 -0.00000 1.89102 A3 1.85858 0.00075 -0.00000 -0.00000 -0.00000 1.85857 A4 1.95391 -0.00039 0.00000 0.00000 0.00000 1.95391 A5 1.93616 0.00040 -0.00000 -0.00000 -0.00000 1.93616 A6 1.87450 0.00000 0.00000 -0.00002 -0.00002 1.87448 A7 1.94556 -0.00001 -0.00000 0.00002 0.00002 1.94558 A8 1.95392 -0.00039 0.00000 0.00000 0.00000 1.95392 A9 1.93617 0.00040 -0.00000 -0.00000 -0.00000 1.93617 A10 1.89102 -0.00072 0.00000 -0.00000 -0.00000 1.89102 A11 1.85857 0.00075 -0.00000 -0.00000 -0.00000 1.85857 A12 1.87450 0.00000 0.00000 -0.00002 -0.00002 1.87448 D1 2.78380 0.00220 0.00000 0.00000 0.00000 2.78380 D2 -1.37796 0.00099 0.00000 0.00001 0.00001 -1.37794 D3 0.71574 0.00100 0.00000 -0.00001 -0.00001 0.71573 D4 -1.37795 0.00099 0.00000 0.00001 0.00001 -1.37794 D5 0.74348 -0.00022 0.00000 0.00002 0.00003 0.74351 D6 2.83718 -0.00021 0.00000 0.00000 0.00001 2.83719 D7 0.71574 0.00100 0.00000 -0.00001 -0.00001 0.71574 D8 2.83717 -0.00021 0.00000 0.00000 0.00001 2.83718 D9 -1.35231 -0.00020 0.00000 -0.00002 -0.00002 -1.35233 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000028 0.001800 YES RMS Displacement 0.000010 0.001200 YES Predicted change in Energy=-6.660304D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0924 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5318 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0919 -DE/DX = 0.0 ! ! R4 R(2,6) 1.093 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0924 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0919 -DE/DX = 0.0 ! ! R7 R(3,8) 1.093 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.4723 -DE/DX = 0.0 ! ! A2 A(1,2,5) 108.3479 -DE/DX = -0.0007 ! ! A3 A(1,2,6) 106.4885 -DE/DX = 0.0008 ! ! A4 A(3,2,5) 111.9508 -DE/DX = -0.0004 ! ! A5 A(3,2,6) 110.9338 -DE/DX = 0.0004 ! ! A6 A(5,2,6) 107.4009 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.4721 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.9512 -DE/DX = -0.0004 ! ! A9 A(2,3,8) 110.9342 -DE/DX = 0.0004 ! ! A10 A(4,3,7) 108.3475 -DE/DX = -0.0007 ! ! A11 A(4,3,8) 106.4884 -DE/DX = 0.0008 ! ! A12 A(7,3,8) 107.4008 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 159.4998 -DE/DX = 0.0022 ! ! D2 D(1,2,3,7) -78.9511 -DE/DX = 0.001 ! ! D3 D(1,2,3,8) 41.009 -DE/DX = 0.001 ! ! D4 D(5,2,3,4) -78.9507 -DE/DX = 0.001 ! ! D5 D(5,2,3,7) 42.5984 -DE/DX = -0.0002 ! ! D6 D(5,2,3,8) 162.5585 -DE/DX = -0.0002 ! ! D7 D(6,2,3,4) 41.009 -DE/DX = 0.001 ! ! D8 D(6,2,3,7) 162.5581 -DE/DX = -0.0002 ! ! D9 D(6,2,3,8) -77.4818 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00085323 RMS(Int)= 0.00126566 Iteration 2 RMS(Cart)= 0.00000105 RMS(Int)= 0.00126566 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126566 Iteration 1 RMS(Cart)= 0.00050211 RMS(Int)= 0.00074476 Iteration 2 RMS(Cart)= 0.00029555 RMS(Int)= 0.00083005 Iteration 3 RMS(Cart)= 0.00017396 RMS(Int)= 0.00094532 Iteration 4 RMS(Cart)= 0.00010239 RMS(Int)= 0.00102839 Iteration 5 RMS(Cart)= 0.00006027 RMS(Int)= 0.00108128 Iteration 6 RMS(Cart)= 0.00003547 RMS(Int)= 0.00111358 Iteration 7 RMS(Cart)= 0.00002088 RMS(Int)= 0.00113296 Iteration 8 RMS(Cart)= 0.00001229 RMS(Int)= 0.00114448 Iteration 9 RMS(Cart)= 0.00000723 RMS(Int)= 0.00115131 Iteration 10 RMS(Cart)= 0.00000426 RMS(Int)= 0.00115534 Iteration 11 RMS(Cart)= 0.00000251 RMS(Int)= 0.00115772 Iteration 12 RMS(Cart)= 0.00000147 RMS(Int)= 0.00115912 Iteration 13 RMS(Cart)= 0.00000087 RMS(Int)= 0.00115994 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.301835 -1.003003 0.788250 2 6 0 0.002433 -0.001238 1.099986 3 6 0 1.424849 0.001236 1.668574 4 1 0 1.860161 1.003002 1.652475 5 1 0 -0.726152 0.365795 1.825684 6 1 0 -0.067351 0.636934 0.215342 7 1 0 1.452441 -0.365791 2.696542 8 1 0 2.085216 -0.636933 1.075799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092378 0.000000 3 C 2.182866 1.531850 0.000000 4 H 3.073299 2.182864 1.092378 0.000000 5 H 1.769158 1.091873 2.187325 2.669278 0.000000 6 H 1.752883 1.093036 2.177764 2.432007 1.760890 7 H 2.669289 2.187331 1.091875 1.769154 2.457617 8 H 2.432017 2.177769 1.093036 1.752882 3.077594 6 7 8 6 H 0.000000 7 H 3.077593 0.000000 8 H 2.645122 1.760890 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.8488248 19.8903861 19.8743432 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1690165106 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.75D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000569 0.000188 -0.001424 Rot= 1.000000 -0.000016 0.000000 0.000039 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8573811754 A.U. after 6 cycles NFock= 6 Conv=0.29D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000885337 -0.000429476 0.002233864 2 6 0.000884066 0.000650179 -0.002172309 3 6 0.000857007 -0.000650175 -0.002183231 4 1 -0.000898410 0.000429454 0.002228376 5 1 -0.000017128 0.000167966 -0.000005952 6 1 0.000045518 -0.000170794 -0.000044440 7 1 0.000016674 -0.000167887 0.000007411 8 1 -0.000002390 0.000170733 -0.000063720 ------------------------------------------------------------------- Cartesian Forces: Max 0.002233864 RMS 0.000997623 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001906087 RMS 0.000564439 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 321 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01298 0.05271 0.05346 0.05424 0.15952 Eigenvalues --- 0.16000 0.16000 0.16000 0.16065 0.16540 Eigenvalues --- 0.28265 0.34628 0.34636 0.34636 0.34636 Eigenvalues --- 0.34637 0.354661000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.43094562D-06 EMin= 1.29837553D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00305172 RMS(Int)= 0.00000744 Iteration 2 RMS(Cart)= 0.00000673 RMS(Int)= 0.00000145 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000145 Iteration 1 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000073 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06430 0.00000 0.00000 0.00002 0.00002 2.06432 R2 2.89478 -0.00003 0.00000 -0.00027 -0.00027 2.89451 R3 2.06334 0.00006 0.00000 0.00004 0.00004 2.06338 R4 2.06554 -0.00007 0.00000 0.00000 0.00000 2.06554 R5 2.06430 0.00000 0.00000 0.00002 0.00002 2.06432 R6 2.06334 0.00006 0.00000 0.00004 0.00004 2.06338 R7 2.06554 -0.00007 0.00000 0.00000 0.00000 2.06554 A1 1.94555 -0.00002 0.00000 -0.00008 -0.00008 1.94547 A2 1.88817 -0.00058 0.00000 0.00268 0.00267 1.89084 A3 1.86155 0.00062 0.00000 -0.00262 -0.00262 1.85893 A4 1.95236 -0.00033 0.00000 0.00135 0.00135 1.95371 A5 1.93773 0.00033 0.00000 -0.00151 -0.00151 1.93622 A6 1.87450 0.00001 0.00000 0.00010 0.00010 1.87460 A7 1.94555 -0.00002 0.00000 -0.00008 -0.00008 1.94547 A8 1.95236 -0.00033 0.00000 0.00135 0.00135 1.95371 A9 1.93773 0.00033 0.00000 -0.00151 -0.00151 1.93623 A10 1.88816 -0.00058 0.00000 0.00268 0.00267 1.89084 A11 1.86155 0.00062 0.00000 -0.00262 -0.00262 1.85892 A12 1.87450 0.00001 0.00000 0.00010 0.00010 1.87459 D1 2.79252 0.00191 0.00000 0.00000 0.00000 2.79252 D2 -1.37402 0.00091 0.00000 0.00434 0.00434 -1.36968 D3 0.71970 0.00093 0.00000 0.00434 0.00434 0.72405 D4 -1.37401 0.00091 0.00000 0.00434 0.00434 -1.36967 D5 0.74264 -0.00008 0.00000 0.00868 0.00868 0.75132 D6 2.83636 -0.00007 0.00000 0.00868 0.00868 2.84504 D7 0.71971 0.00093 0.00000 0.00434 0.00434 0.72405 D8 2.83635 -0.00007 0.00000 0.00868 0.00868 2.84503 D9 -1.35311 -0.00005 0.00000 0.00869 0.00869 -1.34443 Item Value Threshold Converged? Maximum Force 0.000121 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.006888 0.001800 NO RMS Displacement 0.003052 0.001200 NO Predicted change in Energy=-2.726393D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.301987 -1.003298 0.789618 2 6 0 0.002005 -0.001403 1.101251 3 6 0 1.424287 0.001401 1.669785 4 1 0 1.859327 1.003297 1.653571 5 1 0 -0.727159 0.369440 1.824457 6 1 0 -0.065277 0.633595 0.214131 7 1 0 1.454016 -0.369436 2.696348 8 1 0 2.084549 -0.633594 1.073491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092391 0.000000 3 C 2.182690 1.531707 0.000000 4 H 3.073128 2.182688 1.092391 0.000000 5 H 1.770895 1.091894 2.188172 2.668499 0.000000 6 H 1.751181 1.093038 2.176557 2.431619 1.760971 7 H 2.668510 2.188177 1.091895 1.770891 2.462449 8 H 2.431628 2.176563 1.093038 1.751179 3.078267 6 7 8 6 H 0.000000 7 H 3.078266 0.000000 8 H 2.639321 1.760970 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.8436295 19.8955790 19.8761559 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1708314651 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.75D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000520 -0.000154 0.001300 Rot= 1.000000 0.000013 -0.000000 -0.000032 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8573838961 A.U. after 6 cycles NFock= 6 Conv=0.38D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.001001220 -0.000474352 0.002501847 2 6 0.001001601 0.000718960 -0.002501988 3 6 0.000999102 -0.000718953 -0.002503086 4 1 -0.000999176 0.000474335 0.002502407 5 1 -0.000000543 0.000000283 -0.000000821 6 1 -0.000001130 0.000000500 0.000000755 7 1 0.000001129 -0.000000212 -0.000000297 8 1 0.000000239 -0.000000559 0.000001183 ------------------------------------------------------------------- Cartesian Forces: Max 0.002503086 RMS 0.001127916 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002162417 RMS 0.000637130 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 321 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.72D-06 DEPred=-2.73D-06 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 2.03D-02 DXNew= 5.0454D-01 6.0989D-02 Trust test= 9.98D-01 RLast= 2.03D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01301 0.05256 0.05347 0.05440 0.15949 Eigenvalues --- 0.16000 0.16000 0.16000 0.16065 0.16540 Eigenvalues --- 0.28265 0.34628 0.34636 0.34636 0.34636 Eigenvalues --- 0.34637 0.354651000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.30129575D-02 Quartic linear search produced a step of 0.00035. Iteration 1 RMS(Cart)= 0.00001023 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06432 -0.00000 0.00000 -0.00000 -0.00000 2.06432 R2 2.89451 0.00000 -0.00000 0.00000 0.00000 2.89451 R3 2.06338 -0.00000 0.00000 -0.00000 -0.00000 2.06338 R4 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R5 2.06432 -0.00000 0.00000 -0.00000 -0.00000 2.06432 R6 2.06338 -0.00000 0.00000 -0.00000 -0.00000 2.06338 R7 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 A1 1.94547 -0.00001 -0.00000 0.00002 0.00002 1.94549 A2 1.89084 -0.00071 0.00000 -0.00000 -0.00000 1.89084 A3 1.85893 0.00074 -0.00000 -0.00000 -0.00000 1.85892 A4 1.95371 -0.00039 0.00000 0.00000 0.00000 1.95371 A5 1.93622 0.00039 -0.00000 -0.00000 -0.00000 1.93622 A6 1.87460 0.00000 0.00000 -0.00002 -0.00002 1.87458 A7 1.94547 -0.00001 -0.00000 0.00002 0.00002 1.94549 A8 1.95371 -0.00039 0.00000 0.00000 0.00000 1.95372 A9 1.93623 0.00039 -0.00000 -0.00000 -0.00000 1.93623 A10 1.89084 -0.00071 0.00000 -0.00000 -0.00000 1.89083 A11 1.85892 0.00074 -0.00000 -0.00000 -0.00000 1.85892 A12 1.87459 0.00000 0.00000 -0.00002 -0.00002 1.87458 D1 2.79252 0.00216 0.00000 0.00000 0.00000 2.79253 D2 -1.36968 0.00097 0.00000 0.00001 0.00001 -1.36966 D3 0.72405 0.00098 0.00000 -0.00001 -0.00001 0.72404 D4 -1.36967 0.00097 0.00000 0.00001 0.00001 -1.36966 D5 0.75132 -0.00022 0.00000 0.00002 0.00003 0.75134 D6 2.84504 -0.00021 0.00000 0.00000 0.00001 2.84505 D7 0.72405 0.00098 0.00000 -0.00001 -0.00001 0.72404 D8 2.84503 -0.00021 0.00000 0.00000 0.00001 2.84504 D9 -1.34443 -0.00019 0.00000 -0.00002 -0.00001 -1.34444 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000028 0.001800 YES RMS Displacement 0.000010 0.001200 YES Predicted change in Energy=-6.555409D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0924 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5317 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0919 -DE/DX = 0.0 ! ! R4 R(2,6) 1.093 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0924 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0919 -DE/DX = 0.0 ! ! R7 R(3,8) 1.093 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.4671 -DE/DX = 0.0 ! ! A2 A(1,2,5) 108.3373 -DE/DX = -0.0007 ! ! A3 A(1,2,6) 106.5086 -DE/DX = 0.0007 ! ! A4 A(3,2,5) 111.9392 -DE/DX = -0.0004 ! ! A5 A(3,2,6) 110.9372 -DE/DX = 0.0004 ! ! A6 A(5,2,6) 107.4064 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.467 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.9396 -DE/DX = -0.0004 ! ! A9 A(2,3,8) 110.9377 -DE/DX = 0.0004 ! ! A10 A(4,3,7) 108.3369 -DE/DX = -0.0007 ! ! A11 A(4,3,8) 106.5084 -DE/DX = 0.0007 ! ! A12 A(7,3,8) 107.4063 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 159.9998 -DE/DX = 0.0022 ! ! D2 D(1,2,3,7) -78.4767 -DE/DX = 0.001 ! ! D3 D(1,2,3,8) 41.4849 -DE/DX = 0.001 ! ! D4 D(5,2,3,4) -78.4763 -DE/DX = 0.001 ! ! D5 D(5,2,3,7) 43.0472 -DE/DX = -0.0002 ! ! D6 D(5,2,3,8) 163.0088 -DE/DX = -0.0002 ! ! D7 D(6,2,3,4) 41.4849 -DE/DX = 0.001 ! ! D8 D(6,2,3,7) 163.0084 -DE/DX = -0.0002 ! ! D9 D(6,2,3,8) -77.03 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00085345 RMS(Int)= 0.00126569 Iteration 2 RMS(Cart)= 0.00000105 RMS(Int)= 0.00126569 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126569 Iteration 1 RMS(Cart)= 0.00050227 RMS(Int)= 0.00074481 Iteration 2 RMS(Cart)= 0.00029565 RMS(Int)= 0.00083011 Iteration 3 RMS(Cart)= 0.00017403 RMS(Int)= 0.00094539 Iteration 4 RMS(Cart)= 0.00010244 RMS(Int)= 0.00102847 Iteration 5 RMS(Cart)= 0.00006030 RMS(Int)= 0.00108137 Iteration 6 RMS(Cart)= 0.00003549 RMS(Int)= 0.00111368 Iteration 7 RMS(Cart)= 0.00002089 RMS(Int)= 0.00113307 Iteration 8 RMS(Cart)= 0.00001230 RMS(Int)= 0.00114460 Iteration 9 RMS(Cart)= 0.00000724 RMS(Int)= 0.00115142 Iteration 10 RMS(Cart)= 0.00000426 RMS(Int)= 0.00115546 Iteration 11 RMS(Cart)= 0.00000251 RMS(Int)= 0.00115784 Iteration 12 RMS(Cart)= 0.00000148 RMS(Int)= 0.00115924 Iteration 13 RMS(Cart)= 0.00000087 RMS(Int)= 0.00116006 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.303299 -1.003762 0.792224 2 6 0 0.002547 -0.001206 1.099893 3 6 0 1.424831 0.001204 1.668428 4 1 0 1.858482 1.003761 1.656363 5 1 0 -0.725343 0.369578 1.824412 6 1 0 -0.066340 0.633827 0.212921 7 1 0 1.452732 -0.369574 2.695063 8 1 0 2.086152 -0.633826 1.073347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092392 0.000000 3 C 2.182687 1.531708 0.000000 4 H 3.074115 2.182685 1.092392 0.000000 5 H 1.769066 1.091894 2.187070 2.665817 0.000000 6 H 1.753123 1.093038 2.177682 2.434196 1.760970 7 H 2.665827 2.187076 1.091895 1.769062 2.459348 8 H 2.434206 2.177688 1.093038 1.753121 3.078218 6 7 8 6 H 0.000000 7 H 3.078217 0.000000 8 H 2.642064 1.760969 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.8420170 19.8934702 19.8781364 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1706731001 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.75D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000570 0.000183 -0.001425 Rot= 1.000000 -0.000015 0.000000 0.000038 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8574266506 A.U. after 6 cycles NFock= 6 Conv=0.29D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000869208 -0.000411037 0.002193170 2 6 0.000867752 0.000622393 -0.002132028 3 6 0.000841058 -0.000622391 -0.002142795 4 1 -0.000882047 0.000411020 0.002187791 5 1 -0.000016822 0.000167992 -0.000006482 6 1 0.000044958 -0.000170820 -0.000043689 7 1 0.000016807 -0.000167920 0.000006818 8 1 -0.000002498 0.000170763 -0.000062785 ------------------------------------------------------------------- Cartesian Forces: Max 0.002193170 RMS 0.000978165 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001869585 RMS 0.000553750 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 322 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01301 0.05273 0.05347 0.05424 0.15953 Eigenvalues --- 0.16000 0.16000 0.16000 0.16065 0.16540 Eigenvalues --- 0.28265 0.34628 0.34636 0.34636 0.34636 Eigenvalues --- 0.34637 0.354651000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.40405507D-06 EMin= 1.30147258D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00304082 RMS(Int)= 0.00000739 Iteration 2 RMS(Cart)= 0.00000668 RMS(Int)= 0.00000144 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000144 Iteration 1 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000073 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06432 0.00000 0.00000 0.00002 0.00002 2.06435 R2 2.89451 -0.00003 0.00000 -0.00027 -0.00027 2.89424 R3 2.06338 0.00006 0.00000 0.00004 0.00004 2.06342 R4 2.06554 -0.00007 0.00000 0.00000 0.00000 2.06554 R5 2.06432 0.00000 0.00000 0.00002 0.00002 2.06435 R6 2.06338 0.00006 0.00000 0.00004 0.00004 2.06342 R7 2.06554 -0.00007 0.00000 0.00000 0.00000 2.06554 A1 1.94546 -0.00002 0.00000 -0.00008 -0.00008 1.94538 A2 1.88798 -0.00057 0.00000 0.00267 0.00266 1.89065 A3 1.86190 0.00060 0.00000 -0.00261 -0.00262 1.85928 A4 1.95215 -0.00032 0.00000 0.00135 0.00135 1.95350 A5 1.93779 0.00032 0.00000 -0.00150 -0.00150 1.93629 A6 1.87459 0.00001 0.00000 0.00010 0.00010 1.87469 A7 1.94546 -0.00002 0.00000 -0.00008 -0.00008 1.94538 A8 1.95216 -0.00032 0.00000 0.00135 0.00135 1.95351 A9 1.93779 0.00032 0.00000 -0.00150 -0.00150 1.93630 A10 1.88798 -0.00057 0.00000 0.00267 0.00266 1.89064 A11 1.86190 0.00060 0.00000 -0.00261 -0.00262 1.85928 A12 1.87459 0.00001 0.00000 0.00010 0.00010 1.87469 D1 2.80125 0.00187 0.00000 0.00000 0.00000 2.80125 D2 -1.36574 0.00090 0.00000 0.00432 0.00432 -1.36141 D3 0.72801 0.00091 0.00000 0.00433 0.00433 0.73234 D4 -1.36573 0.00090 0.00000 0.00432 0.00432 -1.36141 D5 0.75047 -0.00008 0.00000 0.00865 0.00865 0.75912 D6 2.84422 -0.00006 0.00000 0.00865 0.00865 2.85287 D7 0.72801 0.00091 0.00000 0.00433 0.00433 0.73234 D8 2.84421 -0.00006 0.00000 0.00865 0.00865 2.85286 D9 -1.34523 -0.00005 0.00000 0.00866 0.00865 -1.33657 Item Value Threshold Converged? Maximum Force 0.000120 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.006861 0.001800 NO RMS Displacement 0.003041 0.001200 NO Predicted change in Energy=-2.712771D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.303458 -1.004049 0.793585 2 6 0 0.002119 -0.001366 1.101153 3 6 0 1.424272 0.001364 1.669636 4 1 0 1.857658 1.004048 1.657458 5 1 0 -0.726341 0.373209 1.823176 6 1 0 -0.064276 0.630494 0.211727 7 1 0 1.454306 -0.373205 2.694856 8 1 0 2.085481 -0.630493 1.071060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092405 0.000000 3 C 2.182514 1.531568 0.000000 4 H 3.073947 2.182512 1.092404 0.000000 5 H 1.770798 1.091914 2.187916 2.665046 0.000000 6 H 1.751426 1.093039 2.176483 2.433827 1.761049 7 H 2.665057 2.187922 1.091915 1.770794 2.464180 8 H 2.433837 2.176489 1.093039 1.751425 3.078870 6 7 8 6 H 0.000000 7 H 3.078869 0.000000 8 H 2.636284 1.761049 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.8369151 19.8985510 19.8799305 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1724540036 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.75D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000518 -0.000149 0.001296 Rot= 1.000000 0.000012 -0.000000 -0.000031 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8574293577 A.U. after 6 cycles NFock= 6 Conv=0.37D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000984515 -0.000454511 0.002460016 2 6 0.000984880 0.000688806 -0.002460162 3 6 0.000982380 -0.000688799 -0.002461253 4 1 -0.000982448 0.000454495 0.002460603 5 1 -0.000000532 0.000000272 -0.000000816 6 1 -0.000001113 0.000000489 0.000000743 7 1 0.000001109 -0.000000209 -0.000000298 8 1 0.000000239 -0.000000543 0.000001167 ------------------------------------------------------------------- Cartesian Forces: Max 0.002461253 RMS 0.001107700 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002124625 RMS 0.000626016 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 322 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.71D-06 DEPred=-2.71D-06 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 2.03D-02 DXNew= 5.0454D-01 6.0766D-02 Trust test= 9.98D-01 RLast= 2.03D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01304 0.05258 0.05348 0.05439 0.15949 Eigenvalues --- 0.16000 0.16000 0.16000 0.16065 0.16540 Eigenvalues --- 0.28266 0.34629 0.34636 0.34636 0.34636 Eigenvalues --- 0.34637 0.354641000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.30435182D-02 Quartic linear search produced a step of 0.00036. Iteration 1 RMS(Cart)= 0.00001007 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06435 -0.00000 0.00000 -0.00000 -0.00000 2.06435 R2 2.89424 0.00000 -0.00000 0.00000 0.00000 2.89425 R3 2.06342 -0.00000 0.00000 -0.00000 -0.00000 2.06342 R4 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R5 2.06435 -0.00000 0.00000 -0.00000 -0.00000 2.06434 R6 2.06342 -0.00000 0.00000 -0.00000 -0.00000 2.06342 R7 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 A1 1.94538 -0.00001 -0.00000 0.00002 0.00002 1.94540 A2 1.89065 -0.00070 0.00000 -0.00000 -0.00000 1.89064 A3 1.85928 0.00073 -0.00000 -0.00000 -0.00000 1.85928 A4 1.95350 -0.00038 0.00000 0.00000 0.00000 1.95350 A5 1.93629 0.00038 -0.00000 -0.00000 -0.00000 1.93629 A6 1.87469 0.00000 0.00000 -0.00002 -0.00002 1.87467 A7 1.94538 -0.00001 -0.00000 0.00002 0.00002 1.94540 A8 1.95351 -0.00038 0.00000 0.00000 0.00000 1.95351 A9 1.93630 0.00038 -0.00000 -0.00000 -0.00000 1.93629 A10 1.89064 -0.00070 0.00000 -0.00000 -0.00000 1.89064 A11 1.85928 0.00073 -0.00000 -0.00000 -0.00000 1.85928 A12 1.87469 0.00000 0.00000 -0.00002 -0.00002 1.87467 D1 2.80125 0.00212 0.00000 0.00000 0.00000 2.80125 D2 -1.36141 0.00096 0.00000 0.00001 0.00001 -1.36140 D3 0.73234 0.00097 0.00000 -0.00001 -0.00001 0.73233 D4 -1.36141 0.00096 0.00000 0.00001 0.00001 -1.36139 D5 0.75912 -0.00021 0.00000 0.00002 0.00003 0.75914 D6 2.85287 -0.00020 0.00000 0.00000 0.00001 2.85287 D7 0.73234 0.00097 0.00000 -0.00001 -0.00001 0.73233 D8 2.85286 -0.00020 0.00000 0.00000 0.00001 2.85287 D9 -1.33657 -0.00019 0.00000 -0.00002 -0.00001 -1.33659 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000027 0.001800 YES RMS Displacement 0.000010 0.001200 YES Predicted change in Energy=-6.446560D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0924 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5316 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0919 -DE/DX = 0.0 ! ! R4 R(2,6) 1.093 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0924 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0919 -DE/DX = 0.0 ! ! R7 R(3,8) 1.093 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.4621 -DE/DX = 0.0 ! ! A2 A(1,2,5) 108.3261 -DE/DX = -0.0007 ! ! A3 A(1,2,6) 106.5291 -DE/DX = 0.0007 ! ! A4 A(3,2,5) 111.9273 -DE/DX = -0.0004 ! ! A5 A(3,2,6) 110.9411 -DE/DX = 0.0004 ! ! A6 A(5,2,6) 107.4118 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.4619 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.9276 -DE/DX = -0.0004 ! ! A9 A(2,3,8) 110.9415 -DE/DX = 0.0004 ! ! A10 A(4,3,7) 108.3257 -DE/DX = -0.0007 ! ! A11 A(4,3,8) 106.5289 -DE/DX = 0.0007 ! ! A12 A(7,3,8) 107.4117 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 160.4998 -DE/DX = 0.0021 ! ! D2 D(1,2,3,7) -78.0032 -DE/DX = 0.001 ! ! D3 D(1,2,3,8) 41.9599 -DE/DX = 0.001 ! ! D4 D(5,2,3,4) -78.0028 -DE/DX = 0.001 ! ! D5 D(5,2,3,7) 43.4942 -DE/DX = -0.0002 ! ! D6 D(5,2,3,8) 163.4574 -DE/DX = -0.0002 ! ! D7 D(6,2,3,4) 41.96 -DE/DX = 0.001 ! ! D8 D(6,2,3,7) 163.4569 -DE/DX = -0.0002 ! ! D9 D(6,2,3,8) -76.5799 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00085368 RMS(Int)= 0.00126572 Iteration 2 RMS(Cart)= 0.00000105 RMS(Int)= 0.00126572 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126572 Iteration 1 RMS(Cart)= 0.00050242 RMS(Int)= 0.00074487 Iteration 2 RMS(Cart)= 0.00029575 RMS(Int)= 0.00083017 Iteration 3 RMS(Cart)= 0.00017410 RMS(Int)= 0.00094546 Iteration 4 RMS(Cart)= 0.00010248 RMS(Int)= 0.00102855 Iteration 5 RMS(Cart)= 0.00006033 RMS(Int)= 0.00108146 Iteration 6 RMS(Cart)= 0.00003551 RMS(Int)= 0.00111378 Iteration 7 RMS(Cart)= 0.00002090 RMS(Int)= 0.00113317 Iteration 8 RMS(Cart)= 0.00001230 RMS(Int)= 0.00114471 Iteration 9 RMS(Cart)= 0.00000724 RMS(Int)= 0.00115154 Iteration 10 RMS(Cart)= 0.00000426 RMS(Int)= 0.00115557 Iteration 11 RMS(Cart)= 0.00000251 RMS(Int)= 0.00115795 Iteration 12 RMS(Cart)= 0.00000148 RMS(Int)= 0.00115935 Iteration 13 RMS(Cart)= 0.00000087 RMS(Int)= 0.00116018 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.304765 -1.004502 0.796195 2 6 0 0.002661 -0.001174 1.099794 3 6 0 1.424816 0.001172 1.668278 4 1 0 1.856806 1.004501 1.660250 5 1 0 -0.724526 0.373342 1.823129 6 1 0 -0.065343 0.630721 0.210515 7 1 0 1.453024 -0.373338 2.693571 8 1 0 2.087089 -0.630720 1.070918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092405 0.000000 3 C 2.182511 1.531569 0.000000 4 H 3.074909 2.182509 1.092405 0.000000 5 H 1.768968 1.091914 2.186815 2.662361 0.000000 6 H 1.753368 1.093038 2.177609 2.436411 1.761048 7 H 2.662371 2.186821 1.091915 1.768963 2.461082 8 H 2.436421 2.177615 1.093039 1.753366 3.078822 6 7 8 6 H 0.000000 7 H 3.078821 0.000000 8 H 2.639033 1.761048 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.8353318 19.8964909 19.8818620 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1722976406 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.75D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000570 0.000179 -0.001426 Rot= 1.000000 -0.000015 0.000000 0.000037 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8574713139 A.U. after 6 cycles NFock= 6 Conv=0.29D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000852458 -0.000392724 0.002150912 2 6 0.000850802 0.000594782 -0.002090183 3 6 0.000824493 -0.000594783 -0.002100788 4 1 -0.000865057 0.000392711 0.002145645 5 1 -0.000016520 0.000168020 -0.000007014 6 1 0.000044401 -0.000170841 -0.000042942 7 1 0.000016945 -0.000167956 0.000006226 8 1 -0.000002606 0.000170791 -0.000061855 ------------------------------------------------------------------- Cartesian Forces: Max 0.002150912 RMS 0.000958082 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001831825 RMS 0.000542694 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 323 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01305 0.05275 0.05348 0.05423 0.15953 Eigenvalues --- 0.16000 0.16000 0.16000 0.16065 0.16540 Eigenvalues --- 0.28266 0.34629 0.34636 0.34636 0.34636 Eigenvalues --- 0.34637 0.354641000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.37780126D-06 EMin= 1.30452545D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00303014 RMS(Int)= 0.00000733 Iteration 2 RMS(Cart)= 0.00000663 RMS(Int)= 0.00000143 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000143 Iteration 1 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000073 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06435 0.00000 0.00000 0.00002 0.00002 2.06437 R2 2.89425 -0.00003 0.00000 -0.00026 -0.00026 2.89399 R3 2.06342 0.00006 0.00000 0.00004 0.00004 2.06346 R4 2.06554 -0.00007 0.00000 0.00000 0.00000 2.06554 R5 2.06435 0.00000 0.00000 0.00002 0.00002 2.06437 R6 2.06342 0.00006 0.00000 0.00004 0.00004 2.06346 R7 2.06554 -0.00007 0.00000 0.00000 0.00000 2.06554 A1 1.94537 -0.00002 0.00000 -0.00008 -0.00008 1.94529 A2 1.88779 -0.00056 0.00000 0.00266 0.00265 1.89044 A3 1.86226 0.00059 0.00000 -0.00260 -0.00261 1.85965 A4 1.95195 -0.00031 0.00000 0.00134 0.00134 1.95329 A5 1.93785 0.00031 0.00000 -0.00149 -0.00149 1.93636 A6 1.87469 0.00001 0.00000 0.00009 0.00009 1.87478 A7 1.94537 -0.00002 0.00000 -0.00008 -0.00008 1.94529 A8 1.95195 -0.00031 0.00000 0.00134 0.00134 1.95329 A9 1.93786 0.00031 0.00000 -0.00149 -0.00149 1.93637 A10 1.88778 -0.00056 0.00000 0.00266 0.00265 1.89043 A11 1.86225 0.00059 0.00000 -0.00260 -0.00261 1.85965 A12 1.87469 0.00001 0.00000 0.00009 0.00009 1.87478 D1 2.80997 0.00183 0.00000 0.00000 0.00000 2.80998 D2 -1.35747 0.00088 0.00000 0.00431 0.00431 -1.35316 D3 0.73630 0.00089 0.00000 0.00431 0.00431 0.74061 D4 -1.35747 0.00088 0.00000 0.00431 0.00431 -1.35316 D5 0.75827 -0.00008 0.00000 0.00861 0.00862 0.76689 D6 2.85205 -0.00006 0.00000 0.00862 0.00862 2.86067 D7 0.73630 0.00089 0.00000 0.00431 0.00431 0.74061 D8 2.85204 -0.00006 0.00000 0.00862 0.00862 2.86066 D9 -1.33737 -0.00005 0.00000 0.00863 0.00862 -1.32875 Item Value Threshold Converged? Maximum Force 0.000120 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.006834 0.001800 NO RMS Displacement 0.003030 0.001200 NO Predicted change in Energy=-2.699460D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.304930 -1.004780 0.797549 2 6 0 0.002233 -0.001328 1.101050 3 6 0 1.424260 0.001326 1.669483 4 1 0 1.855992 1.004779 1.661345 5 1 0 -0.725516 0.376958 1.821884 6 1 0 -0.063291 0.627393 0.209338 7 1 0 1.454599 -0.376955 2.693351 8 1 0 2.086414 -0.627392 1.068650 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092418 0.000000 3 C 2.182342 1.531431 0.000000 4 H 3.074745 2.182339 1.092418 0.000000 5 H 1.770693 1.091935 2.187661 2.661600 0.000000 6 H 1.751676 1.093039 2.176417 2.436061 1.761126 7 H 2.661611 2.187666 1.091936 1.770689 2.465915 8 H 2.436072 2.176423 1.093039 1.751674 3.079453 6 7 8 6 H 0.000000 7 H 3.079452 0.000000 8 H 2.633275 1.761125 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.8303257 19.9014586 19.8836355 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1740436762 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.75D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000516 -0.000144 0.001291 Rot= 1.000000 0.000012 -0.000000 -0.000030 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8574740079 A.U. after 6 cycles NFock= 6 Conv=0.37D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000967192 -0.000434815 0.002416649 2 6 0.000967542 0.000658877 -0.002416799 3 6 0.000965048 -0.000658870 -0.002417882 4 1 -0.000965107 0.000434801 0.002417259 5 1 -0.000000521 0.000000260 -0.000000810 6 1 -0.000001097 0.000000478 0.000000732 7 1 0.000001089 -0.000000205 -0.000000299 8 1 0.000000239 -0.000000526 0.000001151 ------------------------------------------------------------------- Cartesian Forces: Max 0.002417882 RMS 0.001086874 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002085605 RMS 0.000614539 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 323 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.69D-06 DEPred=-2.70D-06 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 2.02D-02 DXNew= 5.0454D-01 6.0547D-02 Trust test= 9.98D-01 RLast= 2.02D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01307 0.05261 0.05348 0.05439 0.15950 Eigenvalues --- 0.16000 0.16000 0.16000 0.16065 0.16540 Eigenvalues --- 0.28267 0.34629 0.34636 0.34636 0.34636 Eigenvalues --- 0.34637 0.354631000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.30736183D-02 Quartic linear search produced a step of 0.00037. Iteration 1 RMS(Cart)= 0.00000990 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06437 -0.00000 0.00000 -0.00000 -0.00000 2.06437 R2 2.89399 0.00000 -0.00000 0.00000 0.00000 2.89399 R3 2.06346 -0.00000 0.00000 -0.00000 -0.00000 2.06346 R4 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R5 2.06437 -0.00000 0.00000 -0.00000 -0.00000 2.06437 R6 2.06346 -0.00000 0.00000 -0.00000 -0.00000 2.06346 R7 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 A1 1.94529 -0.00000 -0.00000 0.00002 0.00002 1.94532 A2 1.89044 -0.00068 0.00000 -0.00000 -0.00000 1.89044 A3 1.85965 0.00071 -0.00000 -0.00000 -0.00000 1.85964 A4 1.95329 -0.00037 0.00000 0.00000 0.00000 1.95329 A5 1.93636 0.00037 -0.00000 -0.00000 -0.00000 1.93636 A6 1.87478 0.00000 0.00000 -0.00002 -0.00002 1.87477 A7 1.94529 -0.00000 -0.00000 0.00002 0.00002 1.94531 A8 1.95329 -0.00037 0.00000 0.00000 0.00000 1.95330 A9 1.93637 0.00037 -0.00000 -0.00000 -0.00000 1.93637 A10 1.89043 -0.00068 0.00000 -0.00000 -0.00000 1.89043 A11 1.85965 0.00071 -0.00000 -0.00000 -0.00000 1.85964 A12 1.87478 0.00000 0.00000 -0.00002 -0.00002 1.87477 D1 2.80998 0.00209 0.00000 0.00000 0.00000 2.80998 D2 -1.35316 0.00094 0.00000 0.00001 0.00001 -1.35315 D3 0.74061 0.00095 0.00000 -0.00001 -0.00001 0.74061 D4 -1.35316 0.00094 0.00000 0.00001 0.00001 -1.35314 D5 0.76689 -0.00021 0.00000 0.00002 0.00002 0.76691 D6 2.86067 -0.00020 0.00000 0.00000 0.00001 2.86067 D7 0.74061 0.00095 0.00000 -0.00001 -0.00001 0.74061 D8 2.86066 -0.00020 0.00000 0.00000 0.00001 2.86066 D9 -1.32875 -0.00019 0.00000 -0.00002 -0.00001 -1.32876 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000027 0.001800 YES RMS Displacement 0.000010 0.001200 YES Predicted change in Energy=-6.333825D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0924 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5314 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0919 -DE/DX = 0.0 ! ! R4 R(2,6) 1.093 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0924 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0919 -DE/DX = 0.0 ! ! R7 R(3,8) 1.093 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.4571 -DE/DX = 0.0 ! ! A2 A(1,2,5) 108.3143 -DE/DX = -0.0007 ! ! A3 A(1,2,6) 106.55 -DE/DX = 0.0007 ! ! A4 A(3,2,5) 111.9151 -DE/DX = -0.0004 ! ! A5 A(3,2,6) 110.9454 -DE/DX = 0.0004 ! ! A6 A(5,2,6) 107.4172 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.457 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.9155 -DE/DX = -0.0004 ! ! A9 A(2,3,8) 110.9458 -DE/DX = 0.0004 ! ! A10 A(4,3,7) 108.3139 -DE/DX = -0.0007 ! ! A11 A(4,3,8) 106.5499 -DE/DX = 0.0007 ! ! A12 A(7,3,8) 107.417 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 160.9998 -DE/DX = 0.0021 ! ! D2 D(1,2,3,7) -77.5306 -DE/DX = 0.0009 ! ! D3 D(1,2,3,8) 42.4341 -DE/DX = 0.0009 ! ! D4 D(5,2,3,4) -77.5301 -DE/DX = 0.0009 ! ! D5 D(5,2,3,7) 43.9395 -DE/DX = -0.0002 ! ! D6 D(5,2,3,8) 163.9041 -DE/DX = -0.0002 ! ! D7 D(6,2,3,4) 42.4341 -DE/DX = 0.0009 ! ! D8 D(6,2,3,7) 163.9037 -DE/DX = -0.0002 ! ! D9 D(6,2,3,8) -76.1317 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00085389 RMS(Int)= 0.00126575 Iteration 2 RMS(Cart)= 0.00000105 RMS(Int)= 0.00126575 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126575 Iteration 1 RMS(Cart)= 0.00050257 RMS(Int)= 0.00074492 Iteration 2 RMS(Cart)= 0.00029585 RMS(Int)= 0.00083022 Iteration 3 RMS(Cart)= 0.00017416 RMS(Int)= 0.00094552 Iteration 4 RMS(Cart)= 0.00010253 RMS(Int)= 0.00102863 Iteration 5 RMS(Cart)= 0.00006035 RMS(Int)= 0.00108155 Iteration 6 RMS(Cart)= 0.00003553 RMS(Int)= 0.00111388 Iteration 7 RMS(Cart)= 0.00002092 RMS(Int)= 0.00113328 Iteration 8 RMS(Cart)= 0.00001231 RMS(Int)= 0.00114482 Iteration 9 RMS(Cart)= 0.00000725 RMS(Int)= 0.00115165 Iteration 10 RMS(Cart)= 0.00000427 RMS(Int)= 0.00115569 Iteration 11 RMS(Cart)= 0.00000251 RMS(Int)= 0.00115807 Iteration 12 RMS(Cart)= 0.00000148 RMS(Int)= 0.00115947 Iteration 13 RMS(Cart)= 0.00000087 RMS(Int)= 0.00116030 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.306232 -1.005221 0.800164 2 6 0 0.002776 -0.001141 1.099690 3 6 0 1.424804 0.001139 1.668124 4 1 0 1.855133 1.005220 1.664137 5 1 0 -0.723702 0.377087 1.821837 6 1 0 -0.064363 0.627616 0.208124 7 1 0 1.453318 -0.377083 2.692066 8 1 0 2.088027 -0.627615 1.068509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092419 0.000000 3 C 2.182339 1.531433 0.000000 4 H 3.075683 2.182337 1.092418 0.000000 5 H 1.768862 1.091935 2.186559 2.658911 0.000000 6 H 1.753616 1.093039 2.177542 2.438652 1.761125 7 H 2.658922 2.186565 1.091936 1.768858 2.462821 8 H 2.438662 2.177548 1.093039 1.753614 3.079407 6 7 8 6 H 0.000000 7 H 3.079406 0.000000 8 H 2.636029 1.761124 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.8287728 19.8994473 19.8855178 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1738894134 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.75D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000570 0.000174 -0.001427 Rot= 1.000000 -0.000015 0.000000 0.000036 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8575151395 A.U. after 6 cycles NFock= 6 Conv=0.29D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000835099 -0.000374564 0.002107125 2 6 0.000833227 0.000567388 -0.002046807 3 6 0.000807325 -0.000567391 -0.002057242 4 1 -0.000847453 0.000374556 0.002101970 5 1 -0.000016223 0.000168050 -0.000007548 6 1 0.000043847 -0.000170859 -0.000042199 7 1 0.000017090 -0.000167994 0.000005634 8 1 -0.000002714 0.000170814 -0.000060933 ------------------------------------------------------------------- Cartesian Forces: Max 0.002107125 RMS 0.000937392 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001792836 RMS 0.000531279 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 324 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01308 0.05278 0.05348 0.05422 0.15953 Eigenvalues --- 0.16000 0.16000 0.16000 0.16065 0.16540 Eigenvalues --- 0.28267 0.34629 0.34636 0.34636 0.34636 Eigenvalues --- 0.34637 0.354631000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.35218888D-06 EMin= 1.30753215D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00301969 RMS(Int)= 0.00000728 Iteration 2 RMS(Cart)= 0.00000658 RMS(Int)= 0.00000142 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000142 Iteration 1 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000073 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06437 0.00000 0.00000 0.00002 0.00002 2.06440 R2 2.89399 -0.00003 0.00000 -0.00025 -0.00025 2.89373 R3 2.06346 0.00006 0.00000 0.00004 0.00004 2.06350 R4 2.06554 -0.00007 0.00000 -0.00000 -0.00000 2.06554 R5 2.06437 0.00000 0.00000 0.00002 0.00002 2.06439 R6 2.06346 0.00006 0.00000 0.00004 0.00004 2.06350 R7 2.06554 -0.00007 0.00000 -0.00000 -0.00000 2.06554 A1 1.94529 -0.00002 0.00000 -0.00008 -0.00008 1.94521 A2 1.88758 -0.00055 0.00000 0.00265 0.00265 1.89022 A3 1.86262 0.00058 0.00000 -0.00260 -0.00260 1.86002 A4 1.95173 -0.00031 0.00000 0.00134 0.00134 1.95307 A5 1.93793 0.00031 0.00000 -0.00148 -0.00148 1.93644 A6 1.87478 0.00001 0.00000 0.00009 0.00009 1.87487 A7 1.94528 -0.00002 0.00000 -0.00008 -0.00008 1.94521 A8 1.95174 -0.00031 0.00000 0.00134 0.00134 1.95308 A9 1.93794 0.00031 0.00000 -0.00148 -0.00148 1.93645 A10 1.88757 -0.00055 0.00000 0.00265 0.00265 1.89022 A11 1.86262 0.00058 0.00000 -0.00260 -0.00260 1.86002 A12 1.87478 0.00001 0.00000 0.00009 0.00009 1.87487 D1 2.81870 0.00179 0.00000 0.00000 0.00000 2.81870 D2 -1.34922 0.00086 0.00000 0.00429 0.00429 -1.34493 D3 0.74458 0.00088 0.00000 0.00430 0.00430 0.74887 D4 -1.34922 0.00086 0.00000 0.00429 0.00429 -1.34492 D5 0.76604 -0.00007 0.00000 0.00858 0.00858 0.77463 D6 2.85984 -0.00006 0.00000 0.00859 0.00859 2.86843 D7 0.74458 0.00088 0.00000 0.00430 0.00430 0.74887 D8 2.85984 -0.00006 0.00000 0.00859 0.00859 2.86843 D9 -1.32955 -0.00004 0.00000 0.00860 0.00859 -1.32095 Item Value Threshold Converged? Maximum Force 0.000120 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.006807 0.001800 NO RMS Displacement 0.003020 0.001200 NO Predicted change in Energy=-2.686464D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.306405 -1.005492 0.801511 2 6 0 0.002348 -0.001291 1.100942 3 6 0 1.424251 0.001289 1.669325 4 1 0 1.854329 1.005491 1.665232 5 1 0 -0.724683 0.380689 1.820583 6 1 0 -0.062322 0.624292 0.206964 7 1 0 1.454893 -0.380686 2.691834 8 1 0 2.087349 -0.624291 1.066262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092431 0.000000 3 C 2.182173 1.531298 0.000000 4 H 3.075522 2.182170 1.092431 0.000000 5 H 1.770582 1.091955 2.187405 2.658160 0.000000 6 H 1.751930 1.093039 2.176358 2.438321 1.761201 7 H 2.658170 2.187410 1.091956 1.770578 2.467655 8 H 2.438332 2.176364 1.093039 1.751928 3.080017 6 7 8 6 H 0.000000 7 H 3.080016 0.000000 8 H 2.630293 1.761201 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.8238647 19.9043007 19.8872689 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1755997943 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.75D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000515 -0.000140 0.001287 Rot= 1.000000 0.000012 -0.000000 -0.000029 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8575178206 A.U. after 6 cycles NFock= 6 Conv=0.37D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000949266 -0.000415293 0.002371780 2 6 0.000949599 0.000629214 -0.002371933 3 6 0.000947118 -0.000629207 -0.002373007 4 1 -0.000947169 0.000415281 0.002372411 5 1 -0.000000510 0.000000248 -0.000000803 6 1 -0.000001080 0.000000467 0.000000720 7 1 0.000001071 -0.000000201 -0.000000300 8 1 0.000000238 -0.000000508 0.000001133 ------------------------------------------------------------------- Cartesian Forces: Max 0.002373007 RMS 0.001065455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002045387 RMS 0.000602708 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 324 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.68D-06 DEPred=-2.69D-06 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 2.01D-02 DXNew= 5.0454D-01 6.0334D-02 Trust test= 9.98D-01 RLast= 2.01D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01310 0.05263 0.05349 0.05438 0.15950 Eigenvalues --- 0.16000 0.16000 0.16000 0.16065 0.16540 Eigenvalues --- 0.28268 0.34629 0.34636 0.34636 0.34636 Eigenvalues --- 0.34637 0.354611000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.31032372D-02 Quartic linear search produced a step of 0.00038. Iteration 1 RMS(Cart)= 0.00000972 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06440 -0.00000 0.00000 -0.00000 -0.00000 2.06439 R2 2.89373 0.00000 -0.00000 0.00000 0.00000 2.89374 R3 2.06350 -0.00000 0.00000 -0.00000 -0.00000 2.06350 R4 2.06554 -0.00000 -0.00000 -0.00000 -0.00000 2.06554 R5 2.06439 -0.00000 0.00000 -0.00000 -0.00000 2.06439 R6 2.06350 -0.00000 0.00000 -0.00000 -0.00000 2.06350 R7 2.06554 -0.00000 -0.00000 -0.00000 -0.00000 2.06554 A1 1.94521 -0.00000 -0.00000 0.00002 0.00002 1.94523 A2 1.89022 -0.00067 0.00000 -0.00000 -0.00000 1.89022 A3 1.86002 0.00070 -0.00000 -0.00000 -0.00000 1.86002 A4 1.95307 -0.00036 0.00000 0.00000 0.00000 1.95307 A5 1.93644 0.00037 -0.00000 -0.00000 -0.00000 1.93644 A6 1.87487 0.00000 0.00000 -0.00002 -0.00002 1.87486 A7 1.94521 -0.00000 -0.00000 0.00002 0.00002 1.94523 A8 1.95308 -0.00036 0.00000 0.00000 0.00000 1.95308 A9 1.93645 0.00037 -0.00000 -0.00000 -0.00000 1.93645 A10 1.89022 -0.00067 0.00000 -0.00000 -0.00000 1.89021 A11 1.86002 0.00070 -0.00000 -0.00000 -0.00000 1.86001 A12 1.87487 0.00000 0.00000 -0.00002 -0.00002 1.87486 D1 2.81870 0.00205 0.00000 0.00000 0.00000 2.81870 D2 -1.34493 0.00092 0.00000 0.00001 0.00001 -1.34492 D3 0.74887 0.00093 0.00000 -0.00001 -0.00001 0.74887 D4 -1.34492 0.00092 0.00000 0.00001 0.00001 -1.34491 D5 0.77463 -0.00020 0.00000 0.00002 0.00002 0.77465 D6 2.86843 -0.00019 0.00000 0.00000 0.00001 2.86844 D7 0.74887 0.00093 0.00000 -0.00001 -0.00001 0.74887 D8 2.86843 -0.00019 0.00000 0.00000 0.00001 2.86843 D9 -1.32095 -0.00018 0.00000 -0.00002 -0.00001 -1.32097 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000026 0.001800 YES RMS Displacement 0.000010 0.001200 YES Predicted change in Energy=-6.217276D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0924 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5313 -DE/DX = 0.0 ! ! R3 R(2,5) 1.092 -DE/DX = 0.0 ! ! R4 R(2,6) 1.093 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0924 -DE/DX = 0.0 ! ! R6 R(3,7) 1.092 -DE/DX = 0.0 ! ! R7 R(3,8) 1.093 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.4522 -DE/DX = 0.0 ! ! A2 A(1,2,5) 108.3019 -DE/DX = -0.0007 ! ! A3 A(1,2,6) 106.5714 -DE/DX = 0.0007 ! ! A4 A(3,2,5) 111.9027 -DE/DX = -0.0004 ! ! A5 A(3,2,6) 110.9501 -DE/DX = 0.0004 ! ! A6 A(5,2,6) 107.4224 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.4521 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.9031 -DE/DX = -0.0004 ! ! A9 A(2,3,8) 110.9505 -DE/DX = 0.0004 ! ! A10 A(4,3,7) 108.3015 -DE/DX = -0.0007 ! ! A11 A(4,3,8) 106.5712 -DE/DX = 0.0007 ! ! A12 A(7,3,8) 107.4223 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 161.4998 -DE/DX = 0.002 ! ! D2 D(1,2,3,7) -77.0588 -DE/DX = 0.0009 ! ! D3 D(1,2,3,8) 42.9074 -DE/DX = 0.0009 ! ! D4 D(5,2,3,4) -77.0584 -DE/DX = 0.0009 ! ! D5 D(5,2,3,7) 44.383 -DE/DX = -0.0002 ! ! D6 D(5,2,3,8) 164.3491 -DE/DX = -0.0002 ! ! D7 D(6,2,3,4) 42.9074 -DE/DX = 0.0009 ! ! D8 D(6,2,3,7) 164.3487 -DE/DX = -0.0002 ! ! D9 D(6,2,3,8) -75.6851 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00085410 RMS(Int)= 0.00126577 Iteration 2 RMS(Cart)= 0.00000105 RMS(Int)= 0.00126577 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126577 Iteration 1 RMS(Cart)= 0.00050271 RMS(Int)= 0.00074497 Iteration 2 RMS(Cart)= 0.00029595 RMS(Int)= 0.00083027 Iteration 3 RMS(Cart)= 0.00017423 RMS(Int)= 0.00094559 Iteration 4 RMS(Cart)= 0.00010257 RMS(Int)= 0.00102871 Iteration 5 RMS(Cart)= 0.00006038 RMS(Int)= 0.00108164 Iteration 6 RMS(Cart)= 0.00003555 RMS(Int)= 0.00111398 Iteration 7 RMS(Cart)= 0.00002093 RMS(Int)= 0.00113338 Iteration 8 RMS(Cart)= 0.00001232 RMS(Int)= 0.00114492 Iteration 9 RMS(Cart)= 0.00000725 RMS(Int)= 0.00115176 Iteration 10 RMS(Cart)= 0.00000427 RMS(Int)= 0.00115580 Iteration 11 RMS(Cart)= 0.00000251 RMS(Int)= 0.00115818 Iteration 12 RMS(Cart)= 0.00000148 RMS(Int)= 0.00115958 Iteration 13 RMS(Cart)= 0.00000087 RMS(Int)= 0.00116041 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.307702 -1.005922 0.804131 2 6 0 0.002891 -0.001109 1.099581 3 6 0 1.424796 0.001107 1.667965 4 1 0 1.853464 1.005921 1.668023 5 1 0 -0.722870 0.380814 1.820533 6 1 0 -0.063398 0.624511 0.205748 7 1 0 1.453613 -0.380810 2.690549 8 1 0 2.088966 -0.624510 1.066122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092432 0.000000 3 C 2.182170 1.531300 0.000000 4 H 3.076436 2.182168 1.092431 0.000000 5 H 1.768749 1.091955 2.186303 2.655468 0.000000 6 H 1.753869 1.093038 2.177483 2.440918 1.761200 7 H 2.655479 2.186309 1.091956 1.768745 2.464563 8 H 2.440929 2.177489 1.093038 1.753867 3.079973 6 7 8 6 H 0.000000 7 H 3.079972 0.000000 8 H 2.633053 1.761200 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.8223436 19.9023385 19.8891018 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1754477277 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.75D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000571 0.000170 -0.001428 Rot= 1.000000 -0.000014 0.000000 0.000035 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8575581021 A.U. after 6 cycles NFock= 6 Conv=0.29D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000817145 -0.000356583 0.002061841 2 6 0.000815042 0.000540252 -0.002001934 3 6 0.000789567 -0.000540257 -0.002012191 4 1 -0.000829249 0.000356579 0.002056802 5 1 -0.000015930 0.000168080 -0.000008084 6 1 0.000043297 -0.000170872 -0.000041459 7 1 0.000017240 -0.000168034 0.000005042 8 1 -0.000002823 0.000170835 -0.000060017 ------------------------------------------------------------------- Cartesian Forces: Max 0.002061841 RMS 0.000916109 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001752648 RMS 0.000519514 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 325 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01310 0.05280 0.05349 0.05422 0.15954 Eigenvalues --- 0.16000 0.16000 0.16000 0.16065 0.16540 Eigenvalues --- 0.28268 0.34629 0.34636 0.34636 0.34636 Eigenvalues --- 0.34637 0.354611000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.32722276D-06 EMin= 1.31049064D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00300947 RMS(Int)= 0.00000723 Iteration 2 RMS(Cart)= 0.00000653 RMS(Int)= 0.00000141 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000141 Iteration 1 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000074 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06440 0.00000 0.00000 0.00002 0.00002 2.06442 R2 2.89374 -0.00003 0.00000 -0.00025 -0.00025 2.89349 R3 2.06350 0.00006 0.00000 0.00004 0.00004 2.06354 R4 2.06554 -0.00007 0.00000 -0.00000 -0.00000 2.06554 R5 2.06440 0.00000 0.00000 0.00002 0.00002 2.06442 R6 2.06350 0.00006 0.00000 0.00004 0.00004 2.06354 R7 2.06554 -0.00007 0.00000 -0.00000 -0.00000 2.06554 A1 1.94520 -0.00002 0.00000 -0.00007 -0.00008 1.94512 A2 1.88736 -0.00054 0.00000 0.00264 0.00264 1.89000 A3 1.86299 0.00056 0.00000 -0.00259 -0.00259 1.86040 A4 1.95152 -0.00030 0.00000 0.00134 0.00133 1.95285 A5 1.93801 0.00030 0.00000 -0.00148 -0.00148 1.93653 A6 1.87487 0.00001 0.00000 0.00009 0.00009 1.87496 A7 1.94520 -0.00002 0.00000 -0.00007 -0.00008 1.94512 A8 1.95152 -0.00030 0.00000 0.00134 0.00133 1.95286 A9 1.93802 0.00030 0.00000 -0.00148 -0.00148 1.93654 A10 1.88735 -0.00054 0.00000 0.00264 0.00264 1.88999 A11 1.86299 0.00056 0.00000 -0.00259 -0.00259 1.86040 A12 1.87487 0.00001 0.00000 0.00009 0.00009 1.87496 D1 2.82743 0.00175 0.00000 0.00000 0.00000 2.82743 D2 -1.34099 0.00084 0.00000 0.00428 0.00428 -1.33671 D3 0.75284 0.00086 0.00000 0.00428 0.00428 0.75712 D4 -1.34098 0.00084 0.00000 0.00428 0.00428 -1.33670 D5 0.77379 -0.00007 0.00000 0.00855 0.00855 0.78234 D6 2.86761 -0.00005 0.00000 0.00856 0.00856 2.87617 D7 0.75284 0.00086 0.00000 0.00428 0.00428 0.75712 D8 2.86760 -0.00005 0.00000 0.00856 0.00856 2.87616 D9 -1.32175 -0.00004 0.00000 0.00857 0.00856 -1.31319 Item Value Threshold Converged? Maximum Force 0.000120 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.006782 0.001800 NO RMS Displacement 0.003010 0.001200 NO Predicted change in Energy=-2.673785D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.307881 -1.006184 0.805471 2 6 0 0.002464 -0.001254 1.100828 3 6 0 1.424246 0.001252 1.669162 4 1 0 1.852670 1.006183 1.669118 5 1 0 -0.723842 0.384402 1.819270 6 1 0 -0.061368 0.621193 0.204604 7 1 0 1.455188 -0.384398 2.690304 8 1 0 2.088285 -0.621191 1.063895 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092444 0.000000 3 C 2.182007 1.531168 0.000000 4 H 3.076278 2.182005 1.092443 0.000000 5 H 1.770464 1.091976 2.187149 2.654726 0.000000 6 H 1.752188 1.093038 2.176306 2.440606 1.761275 7 H 2.654737 2.187154 1.091977 1.770460 2.469398 8 H 2.440617 2.176312 1.093038 1.752186 3.080563 6 7 8 6 H 0.000000 7 H 3.080562 0.000000 8 H 2.627338 1.761275 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.8175355 19.9070764 19.8908286 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1771216930 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.75D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000513 -0.000135 0.001283 Rot= 1.000000 0.000011 -0.000000 -0.000028 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8575607706 A.U. after 6 cycles NFock= 6 Conv=0.36D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000930749 -0.000395969 0.002325442 2 6 0.000931064 0.000599855 -0.002325599 3 6 0.000928604 -0.000599849 -0.002326660 4 1 -0.000928647 0.000395959 0.002326091 5 1 -0.000000499 0.000000235 -0.000000795 6 1 -0.000001064 0.000000455 0.000000710 7 1 0.000001052 -0.000000198 -0.000000302 8 1 0.000000237 -0.000000489 0.000001114 ------------------------------------------------------------------- Cartesian Forces: Max 0.002326660 RMS 0.001043456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002004000 RMS 0.000590531 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 325 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.67D-06 DEPred=-2.67D-06 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 2.00D-02 DXNew= 5.0454D-01 6.0125D-02 Trust test= 9.98D-01 RLast= 2.00D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01313 0.05266 0.05349 0.05437 0.15951 Eigenvalues --- 0.16000 0.16000 0.16000 0.16065 0.16540 Eigenvalues --- 0.28269 0.34629 0.34636 0.34636 0.34636 Eigenvalues --- 0.34637 0.354601000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.31323543D-02 Quartic linear search produced a step of 0.00039. Iteration 1 RMS(Cart)= 0.00000954 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06442 -0.00000 0.00000 -0.00000 -0.00000 2.06442 R2 2.89349 0.00000 -0.00000 0.00000 0.00000 2.89349 R3 2.06354 -0.00000 0.00000 -0.00000 -0.00000 2.06354 R4 2.06554 -0.00000 -0.00000 -0.00000 -0.00000 2.06554 R5 2.06442 -0.00000 0.00000 -0.00000 -0.00000 2.06442 R6 2.06354 -0.00000 0.00000 -0.00000 -0.00000 2.06354 R7 2.06554 -0.00000 -0.00000 -0.00000 -0.00000 2.06554 A1 1.94512 -0.00000 -0.00000 0.00002 0.00002 1.94514 A2 1.89000 -0.00066 0.00000 -0.00000 -0.00000 1.88999 A3 1.86040 0.00068 -0.00000 -0.00000 -0.00000 1.86040 A4 1.95285 -0.00036 0.00000 0.00000 0.00000 1.95285 A5 1.93653 0.00036 -0.00000 -0.00000 -0.00000 1.93653 A6 1.87496 0.00000 0.00000 -0.00002 -0.00002 1.87495 A7 1.94512 -0.00000 -0.00000 0.00002 0.00002 1.94514 A8 1.95286 -0.00036 0.00000 0.00000 0.00000 1.95286 A9 1.93654 0.00036 -0.00000 -0.00000 -0.00000 1.93654 A10 1.88999 -0.00066 0.00000 -0.00000 -0.00000 1.88999 A11 1.86040 0.00068 -0.00000 -0.00000 -0.00000 1.86039 A12 1.87496 0.00000 0.00000 -0.00002 -0.00002 1.87495 D1 2.82743 0.00200 0.00000 0.00000 0.00000 2.82743 D2 -1.33671 0.00090 0.00000 0.00001 0.00001 -1.33670 D3 0.75712 0.00091 0.00000 -0.00001 -0.00001 0.75711 D4 -1.33670 0.00090 0.00000 0.00001 0.00001 -1.33669 D5 0.78234 -0.00020 0.00000 0.00002 0.00002 0.78236 D6 2.87617 -0.00019 0.00000 0.00000 0.00001 2.87618 D7 0.75712 0.00091 0.00000 -0.00001 -0.00001 0.75711 D8 2.87616 -0.00019 0.00000 0.00000 0.00001 2.87617 D9 -1.31319 -0.00018 0.00000 -0.00002 -0.00001 -1.31320 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000026 0.001800 YES RMS Displacement 0.000010 0.001200 YES Predicted change in Energy=-6.096986D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0924 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5312 -DE/DX = 0.0 ! ! R3 R(2,5) 1.092 -DE/DX = 0.0 ! ! R4 R(2,6) 1.093 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0924 -DE/DX = 0.0 ! ! R6 R(3,7) 1.092 -DE/DX = 0.0 ! ! R7 R(3,8) 1.093 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.4474 -DE/DX = 0.0 ! ! A2 A(1,2,5) 108.2889 -DE/DX = -0.0007 ! ! A3 A(1,2,6) 106.5932 -DE/DX = 0.0007 ! ! A4 A(3,2,5) 111.8901 -DE/DX = -0.0004 ! ! A5 A(3,2,6) 110.9552 -DE/DX = 0.0004 ! ! A6 A(5,2,6) 107.4275 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.4472 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.8904 -DE/DX = -0.0004 ! ! A9 A(2,3,8) 110.9557 -DE/DX = 0.0004 ! ! A10 A(4,3,7) 108.2885 -DE/DX = -0.0007 ! ! A11 A(4,3,8) 106.593 -DE/DX = 0.0007 ! ! A12 A(7,3,8) 107.4274 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 161.9998 -DE/DX = 0.002 ! ! D2 D(1,2,3,7) -76.5879 -DE/DX = 0.0009 ! ! D3 D(1,2,3,8) 43.3798 -DE/DX = 0.0009 ! ! D4 D(5,2,3,4) -76.5875 -DE/DX = 0.0009 ! ! D5 D(5,2,3,7) 44.8248 -DE/DX = -0.0002 ! ! D6 D(5,2,3,8) 164.7925 -DE/DX = -0.0002 ! ! D7 D(6,2,3,4) 43.3798 -DE/DX = 0.0009 ! ! D8 D(6,2,3,7) 164.792 -DE/DX = -0.0002 ! ! D9 D(6,2,3,8) -75.2403 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00085430 RMS(Int)= 0.00126580 Iteration 2 RMS(Cart)= 0.00000105 RMS(Int)= 0.00126580 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126580 Iteration 1 RMS(Cart)= 0.00050285 RMS(Int)= 0.00074502 Iteration 2 RMS(Cart)= 0.00029605 RMS(Int)= 0.00083033 Iteration 3 RMS(Cart)= 0.00017429 RMS(Int)= 0.00094565 Iteration 4 RMS(Cart)= 0.00010261 RMS(Int)= 0.00102879 Iteration 5 RMS(Cart)= 0.00006041 RMS(Int)= 0.00108173 Iteration 6 RMS(Cart)= 0.00003557 RMS(Int)= 0.00111407 Iteration 7 RMS(Cart)= 0.00002094 RMS(Int)= 0.00113348 Iteration 8 RMS(Cart)= 0.00001233 RMS(Int)= 0.00114503 Iteration 9 RMS(Cart)= 0.00000726 RMS(Int)= 0.00115187 Iteration 10 RMS(Cart)= 0.00000427 RMS(Int)= 0.00115591 Iteration 11 RMS(Cart)= 0.00000252 RMS(Int)= 0.00115829 Iteration 12 RMS(Cart)= 0.00000148 RMS(Int)= 0.00115970 Iteration 13 RMS(Cart)= 0.00000087 RMS(Int)= 0.00116052 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.309173 -1.006602 0.808094 2 6 0 0.003007 -0.001077 1.099466 3 6 0 1.424791 0.001075 1.667802 4 1 0 1.851797 1.006601 1.671909 5 1 0 -0.722030 0.384522 1.819220 6 1 0 -0.062448 0.621407 0.203385 7 1 0 1.453910 -0.384518 2.689018 8 1 0 2.089907 -0.621405 1.063756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092444 0.000000 3 C 2.182004 1.531170 0.000000 4 H 3.077167 2.182002 1.092444 0.000000 5 H 1.768630 1.091976 2.186047 2.652032 0.000000 6 H 1.754126 1.093037 2.177431 2.443209 1.761274 7 H 2.652042 2.186052 1.091977 1.768626 2.466311 8 H 2.443220 2.177437 1.093038 1.754124 3.080520 6 7 8 6 H 0.000000 7 H 3.080519 0.000000 8 H 2.630105 1.761274 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.8160474 19.9051636 19.8926119 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1769719166 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.75D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000571 0.000165 -0.001429 Rot= 1.000000 -0.000014 0.000000 0.000034 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8576001771 A.U. after 6 cycles NFock= 6 Conv=0.29D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000798610 -0.000338808 0.002015095 2 6 0.000796260 0.000513414 -0.001955596 3 6 0.000771233 -0.000513421 -0.001965669 4 1 -0.000810458 0.000338808 0.002010173 5 1 -0.000015641 0.000168112 -0.000008622 6 1 0.000042751 -0.000170881 -0.000040723 7 1 0.000017396 -0.000168076 0.000004451 8 1 -0.000002932 0.000170851 -0.000059108 ------------------------------------------------------------------- Cartesian Forces: Max 0.002015095 RMS 0.000894250 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001711290 RMS 0.000507409 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 326 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01313 0.05283 0.05349 0.05421 0.15954 Eigenvalues --- 0.16000 0.16000 0.16000 0.16065 0.16540 Eigenvalues --- 0.28269 0.34629 0.34636 0.34636 0.34636 Eigenvalues --- 0.34637 0.354601000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.30290772D-06 EMin= 1.31339884D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00299949 RMS(Int)= 0.00000718 Iteration 2 RMS(Cart)= 0.00000649 RMS(Int)= 0.00000140 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000140 Iteration 1 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000074 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06442 0.00000 0.00000 0.00002 0.00002 2.06444 R2 2.89349 -0.00003 0.00000 -0.00024 -0.00024 2.89325 R3 2.06354 0.00006 0.00000 0.00004 0.00004 2.06357 R4 2.06554 -0.00007 0.00000 -0.00000 -0.00000 2.06554 R5 2.06442 0.00000 0.00000 0.00002 0.00002 2.06444 R6 2.06354 0.00006 0.00000 0.00004 0.00004 2.06358 R7 2.06554 -0.00007 0.00000 -0.00000 -0.00000 2.06554 A1 1.94512 -0.00002 0.00000 -0.00007 -0.00008 1.94504 A2 1.88713 -0.00052 0.00000 0.00263 0.00263 1.88976 A3 1.86337 0.00055 0.00000 -0.00258 -0.00258 1.86079 A4 1.95130 -0.00029 0.00000 0.00133 0.00133 1.95263 A5 1.93810 0.00029 0.00000 -0.00147 -0.00147 1.93663 A6 1.87496 0.00001 0.00000 0.00009 0.00009 1.87505 A7 1.94511 -0.00002 0.00000 -0.00007 -0.00008 1.94504 A8 1.95130 -0.00029 0.00000 0.00133 0.00133 1.95263 A9 1.93811 0.00029 0.00000 -0.00147 -0.00147 1.93664 A10 1.88713 -0.00052 0.00000 0.00263 0.00263 1.88975 A11 1.86337 0.00055 0.00000 -0.00258 -0.00258 1.86079 A12 1.87496 0.00001 0.00000 0.00009 0.00009 1.87505 D1 2.83615 0.00171 0.00000 0.00000 0.00000 2.83616 D2 -1.33277 0.00082 0.00000 0.00426 0.00426 -1.32851 D3 0.76108 0.00084 0.00000 0.00427 0.00427 0.76535 D4 -1.33276 0.00082 0.00000 0.00426 0.00426 -1.32850 D5 0.78150 -0.00006 0.00000 0.00852 0.00853 0.79002 D6 2.87535 -0.00005 0.00000 0.00853 0.00853 2.88388 D7 0.76108 0.00084 0.00000 0.00427 0.00427 0.76535 D8 2.87534 -0.00005 0.00000 0.00853 0.00853 2.88387 D9 -1.31399 -0.00004 0.00000 0.00854 0.00853 -1.30546 Item Value Threshold Converged? Maximum Force 0.000119 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.006756 0.001800 NO RMS Displacement 0.003000 0.001200 NO Predicted change in Energy=-2.661424D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.309360 -1.006856 0.809427 2 6 0 0.002580 -0.001217 1.100708 3 6 0 1.424244 0.001215 1.668996 4 1 0 1.851013 1.006855 1.673003 5 1 0 -0.722995 0.388097 1.817948 6 1 0 -0.060430 0.618093 0.202258 7 1 0 1.455486 -0.388093 2.688762 8 1 0 2.089222 -0.618092 1.061549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092456 0.000000 3 C 2.181845 1.531041 0.000000 4 H 3.077013 2.181842 1.092456 0.000000 5 H 1.770339 1.091997 2.186893 2.651299 0.000000 6 H 1.752450 1.093036 2.176261 2.442916 1.761347 7 H 2.651310 2.186898 1.091998 1.770335 2.471147 8 H 2.442928 2.176268 1.093036 1.752447 3.081090 6 7 8 6 H 0.000000 7 H 3.081089 0.000000 8 H 2.624411 1.761347 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.8113414 19.9097849 19.8943127 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1786087318 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.75D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000511 -0.000131 0.001279 Rot= 1.000000 0.000011 -0.000000 -0.000027 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8576028334 A.U. after 6 cycles NFock= 6 Conv=0.36D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000911655 -0.000376870 0.002277670 2 6 0.000911952 0.000570841 -0.002277831 3 6 0.000909521 -0.000570835 -0.002278878 4 1 -0.000909553 0.000376862 0.002278335 5 1 -0.000000487 0.000000221 -0.000000785 6 1 -0.000001048 0.000000444 0.000000699 7 1 0.000001035 -0.000000194 -0.000000304 8 1 0.000000236 -0.000000469 0.000001093 ------------------------------------------------------------------- Cartesian Forces: Max 0.002278878 RMS 0.001020895 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001961474 RMS 0.000578018 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 326 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.66D-06 DEPred=-2.66D-06 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 2.00D-02 DXNew= 5.0454D-01 5.9922D-02 Trust test= 9.98D-01 RLast= 2.00D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01316 0.05268 0.05350 0.05436 0.15951 Eigenvalues --- 0.16000 0.16000 0.16000 0.16065 0.16540 Eigenvalues --- 0.28270 0.34629 0.34636 0.34636 0.34636 Eigenvalues --- 0.34637 0.354591000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.31609492D-02 Quartic linear search produced a step of 0.00041. Iteration 1 RMS(Cart)= 0.00000936 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06444 -0.00000 0.00000 -0.00000 -0.00000 2.06444 R2 2.89325 0.00000 -0.00000 0.00000 0.00000 2.89325 R3 2.06357 -0.00000 0.00000 -0.00000 -0.00000 2.06357 R4 2.06554 -0.00000 -0.00000 -0.00000 -0.00000 2.06554 R5 2.06444 -0.00000 0.00000 -0.00000 -0.00000 2.06444 R6 2.06358 -0.00000 0.00000 -0.00000 -0.00000 2.06358 R7 2.06554 -0.00000 -0.00000 -0.00000 -0.00000 2.06554 A1 1.94504 -0.00000 -0.00000 0.00002 0.00002 1.94506 A2 1.88976 -0.00064 0.00000 -0.00000 -0.00000 1.88976 A3 1.86079 0.00067 -0.00000 -0.00000 -0.00000 1.86078 A4 1.95263 -0.00035 0.00000 0.00000 0.00000 1.95263 A5 1.93663 0.00035 -0.00000 -0.00000 -0.00000 1.93663 A6 1.87505 0.00000 0.00000 -0.00001 -0.00001 1.87504 A7 1.94504 -0.00000 -0.00000 0.00002 0.00002 1.94506 A8 1.95263 -0.00035 0.00000 0.00000 0.00000 1.95263 A9 1.93664 0.00035 -0.00000 -0.00000 -0.00000 1.93664 A10 1.88975 -0.00064 0.00000 -0.00000 -0.00000 1.88975 A11 1.86079 0.00067 -0.00000 -0.00000 -0.00000 1.86078 A12 1.87505 0.00000 0.00000 -0.00001 -0.00001 1.87503 D1 2.83616 0.00196 0.00000 0.00000 0.00000 2.83616 D2 -1.32851 0.00088 0.00000 0.00001 0.00001 -1.32849 D3 0.76535 0.00089 0.00000 -0.00001 -0.00001 0.76535 D4 -1.32850 0.00088 0.00000 0.00001 0.00001 -1.32849 D5 0.79002 -0.00019 0.00000 0.00002 0.00002 0.79005 D6 2.88388 -0.00019 0.00000 0.00000 0.00001 2.88389 D7 0.76535 0.00089 0.00000 -0.00001 -0.00001 0.76534 D8 2.88387 -0.00019 0.00000 0.00000 0.00001 2.88388 D9 -1.30546 -0.00018 0.00000 -0.00002 -0.00001 -1.30547 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000025 0.001800 YES RMS Displacement 0.000009 0.001200 YES Predicted change in Energy=-5.973029D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0925 -DE/DX = 0.0 ! ! R2 R(2,3) 1.531 -DE/DX = 0.0 ! ! R3 R(2,5) 1.092 -DE/DX = 0.0 ! ! R4 R(2,6) 1.093 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0925 -DE/DX = 0.0 ! ! R6 R(3,7) 1.092 -DE/DX = 0.0 ! ! R7 R(3,8) 1.093 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.4427 -DE/DX = 0.0 ! ! A2 A(1,2,5) 108.2753 -DE/DX = -0.0006 ! ! A3 A(1,2,6) 106.6154 -DE/DX = 0.0007 ! ! A4 A(3,2,5) 111.8772 -DE/DX = -0.0003 ! ! A5 A(3,2,6) 110.9607 -DE/DX = 0.0004 ! ! A6 A(5,2,6) 107.4325 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.4425 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.8776 -DE/DX = -0.0003 ! ! A9 A(2,3,8) 110.9612 -DE/DX = 0.0004 ! ! A10 A(4,3,7) 108.2749 -DE/DX = -0.0006 ! ! A11 A(4,3,8) 106.6152 -DE/DX = 0.0007 ! ! A12 A(7,3,8) 107.4324 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 162.4998 -DE/DX = 0.002 ! ! D2 D(1,2,3,7) -76.1178 -DE/DX = 0.0009 ! ! D3 D(1,2,3,8) 43.8514 -DE/DX = 0.0009 ! ! D4 D(5,2,3,4) -76.1174 -DE/DX = 0.0009 ! ! D5 D(5,2,3,7) 45.265 -DE/DX = -0.0002 ! ! D6 D(5,2,3,8) 165.2342 -DE/DX = -0.0002 ! ! D7 D(6,2,3,4) 43.8514 -DE/DX = 0.0009 ! ! D8 D(6,2,3,7) 165.2337 -DE/DX = -0.0002 ! ! D9 D(6,2,3,8) -74.7971 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00085450 RMS(Int)= 0.00126583 Iteration 2 RMS(Cart)= 0.00000105 RMS(Int)= 0.00126583 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126583 Iteration 1 RMS(Cart)= 0.00050299 RMS(Int)= 0.00074506 Iteration 2 RMS(Cart)= 0.00029614 RMS(Int)= 0.00083038 Iteration 3 RMS(Cart)= 0.00017436 RMS(Int)= 0.00094572 Iteration 4 RMS(Cart)= 0.00010265 RMS(Int)= 0.00102887 Iteration 5 RMS(Cart)= 0.00006044 RMS(Int)= 0.00108182 Iteration 6 RMS(Cart)= 0.00003558 RMS(Int)= 0.00111417 Iteration 7 RMS(Cart)= 0.00002095 RMS(Int)= 0.00113358 Iteration 8 RMS(Cart)= 0.00001233 RMS(Int)= 0.00114513 Iteration 9 RMS(Cart)= 0.00000726 RMS(Int)= 0.00115197 Iteration 10 RMS(Cart)= 0.00000428 RMS(Int)= 0.00115602 Iteration 11 RMS(Cart)= 0.00000252 RMS(Int)= 0.00115840 Iteration 12 RMS(Cart)= 0.00000148 RMS(Int)= 0.00115981 Iteration 13 RMS(Cart)= 0.00000087 RMS(Int)= 0.00116063 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.310647 -1.007263 0.812056 2 6 0 0.003123 -0.001045 1.099346 3 6 0 1.424790 0.001043 1.667634 4 1 0 1.850134 1.007262 1.675795 5 1 0 -0.721184 0.388212 1.817896 6 1 0 -0.061513 0.618302 0.201037 7 1 0 1.454210 -0.388208 2.687476 8 1 0 2.090849 -0.618301 1.061411 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092457 0.000000 3 C 2.181842 1.531042 0.000000 4 H 3.077878 2.181840 1.092456 0.000000 5 H 1.768504 1.091997 2.185791 2.648602 0.000000 6 H 1.754387 1.093036 2.177387 2.445526 1.761346 7 H 2.648613 2.185796 1.091998 1.768500 2.468063 8 H 2.445537 2.177393 1.093036 1.754385 3.081049 6 7 8 6 H 0.000000 7 H 3.081048 0.000000 8 H 2.627183 1.761346 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.8098875 19.9079216 19.8960463 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1784613374 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.75D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000572 0.000160 -0.001430 Rot= 1.000000 -0.000013 0.000000 0.000033 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8576413405 A.U. after 6 cycles NFock= 6 Conv=0.29D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000779507 -0.000321263 0.001966921 2 6 0.000776896 0.000486912 -0.001907830 3 6 0.000752335 -0.000486922 -0.001917710 4 1 -0.000791094 0.000321268 0.001962118 5 1 -0.000015355 0.000168146 -0.000009162 6 1 0.000042208 -0.000170887 -0.000039991 7 1 0.000017557 -0.000168121 0.000003860 8 1 -0.000003041 0.000170865 -0.000058206 ------------------------------------------------------------------- Cartesian Forces: Max 0.001966921 RMS 0.000871830 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001668793 RMS 0.000494972 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 327 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01316 0.05285 0.05350 0.05420 0.15955 Eigenvalues --- 0.16000 0.16000 0.16000 0.16065 0.16540 Eigenvalues --- 0.28270 0.34629 0.34636 0.34636 0.34636 Eigenvalues --- 0.34637 0.354591000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.27924860D-06 EMin= 1.31625472D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00298975 RMS(Int)= 0.00000714 Iteration 2 RMS(Cart)= 0.00000644 RMS(Int)= 0.00000139 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000139 Iteration 1 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000074 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06444 0.00000 0.00000 0.00002 0.00002 2.06447 R2 2.89325 -0.00003 0.00000 -0.00024 -0.00024 2.89301 R3 2.06357 0.00006 0.00000 0.00004 0.00004 2.06361 R4 2.06554 -0.00007 0.00000 -0.00000 -0.00000 2.06554 R5 2.06444 0.00000 0.00000 0.00002 0.00002 2.06447 R6 2.06358 0.00006 0.00000 0.00004 0.00004 2.06362 R7 2.06554 -0.00007 0.00000 -0.00000 -0.00000 2.06554 A1 1.94504 -0.00001 0.00000 -0.00007 -0.00007 1.94496 A2 1.88689 -0.00051 0.00000 0.00262 0.00262 1.88951 A3 1.86376 0.00053 0.00000 -0.00257 -0.00258 1.86118 A4 1.95107 -0.00029 0.00000 0.00133 0.00133 1.95240 A5 1.93819 0.00028 0.00000 -0.00146 -0.00146 1.93673 A6 1.87505 0.00001 0.00000 0.00009 0.00009 1.87514 A7 1.94503 -0.00001 0.00000 -0.00007 -0.00007 1.94496 A8 1.95108 -0.00029 0.00000 0.00133 0.00133 1.95240 A9 1.93820 0.00028 0.00000 -0.00146 -0.00146 1.93674 A10 1.88689 -0.00051 0.00000 0.00262 0.00262 1.88951 A11 1.86376 0.00053 0.00000 -0.00257 -0.00258 1.86118 A12 1.87505 0.00001 0.00000 0.00009 0.00009 1.87514 D1 2.84488 0.00167 0.00000 0.00000 0.00000 2.84488 D2 -1.32457 0.00081 0.00000 0.00425 0.00425 -1.32032 D3 0.76931 0.00082 0.00000 0.00425 0.00425 0.77357 D4 -1.32456 0.00081 0.00000 0.00425 0.00425 -1.32031 D5 0.78918 -0.00006 0.00000 0.00850 0.00850 0.79768 D6 2.88306 -0.00005 0.00000 0.00850 0.00850 2.89156 D7 0.76931 0.00082 0.00000 0.00425 0.00425 0.77357 D8 2.88305 -0.00005 0.00000 0.00850 0.00850 2.89155 D9 -1.30626 -0.00003 0.00000 0.00851 0.00851 -1.29775 Item Value Threshold Converged? Maximum Force 0.000119 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.006732 0.001800 NO RMS Displacement 0.002990 0.001200 NO Predicted change in Energy=-2.649386D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.310840 -1.007509 0.813382 2 6 0 0.002697 -0.001181 1.100584 3 6 0 1.424245 0.001178 1.668826 4 1 0 1.849360 1.007508 1.676889 5 1 0 -0.722141 0.391774 1.816615 6 1 0 -0.059506 0.614993 0.199927 7 1 0 1.455786 -0.391770 2.687207 8 1 0 2.090160 -0.614992 1.059223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092468 0.000000 3 C 2.181686 1.530916 0.000000 4 H 3.077726 2.181684 1.092468 0.000000 5 H 1.770208 1.092017 2.186637 2.647880 0.000000 6 H 1.752715 1.093034 2.176224 2.445251 1.761418 7 H 2.647890 2.186641 1.092018 1.770204 2.472900 8 H 2.445263 2.176231 1.093034 1.752713 3.081600 6 7 8 6 H 0.000000 7 H 3.081598 0.000000 8 H 2.621511 1.761418 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.8052856 19.9124254 19.8977193 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1800602945 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000510 -0.000126 0.001275 Rot= 1.000000 0.000011 -0.000000 -0.000026 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8576439849 A.U. after 6 cycles NFock= 6 Conv=0.36D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000891999 -0.000358021 0.002228499 2 6 0.000892276 0.000542210 -0.002228663 3 6 0.000889882 -0.000542203 -0.002229693 4 1 -0.000889903 0.000358015 0.002229177 5 1 -0.000000476 0.000000207 -0.000000775 6 1 -0.000001033 0.000000432 0.000000689 7 1 0.000001018 -0.000000191 -0.000000306 8 1 0.000000235 -0.000000448 0.000001072 ------------------------------------------------------------------- Cartesian Forces: Max 0.002229693 RMS 0.000997787 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001917840 RMS 0.000565177 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 327 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.64D-06 DEPred=-2.65D-06 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 1.99D-02 DXNew= 5.0454D-01 5.9723D-02 Trust test= 9.98D-01 RLast= 1.99D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01319 0.05271 0.05350 0.05435 0.15952 Eigenvalues --- 0.16000 0.16000 0.16000 0.16065 0.16540 Eigenvalues --- 0.28271 0.34629 0.34636 0.34636 0.34636 Eigenvalues --- 0.34637 0.354581000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.31890006D-02 Quartic linear search produced a step of 0.00042. Iteration 1 RMS(Cart)= 0.00000918 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R2 2.89301 0.00000 -0.00000 0.00000 0.00000 2.89302 R3 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R4 2.06554 -0.00000 -0.00000 -0.00000 -0.00000 2.06553 R5 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R6 2.06362 -0.00000 0.00000 -0.00000 -0.00000 2.06362 R7 2.06554 -0.00000 -0.00000 -0.00000 -0.00000 2.06554 A1 1.94496 -0.00000 -0.00000 0.00002 0.00002 1.94498 A2 1.88951 -0.00063 0.00000 -0.00000 -0.00000 1.88951 A3 1.86118 0.00065 -0.00000 -0.00000 -0.00000 1.86118 A4 1.95240 -0.00034 0.00000 0.00000 0.00000 1.95240 A5 1.93673 0.00034 -0.00000 -0.00000 -0.00000 1.93673 A6 1.87514 0.00000 0.00000 -0.00001 -0.00001 1.87512 A7 1.94496 -0.00000 -0.00000 0.00002 0.00002 1.94498 A8 1.95240 -0.00034 0.00000 0.00000 0.00000 1.95241 A9 1.93674 0.00034 -0.00000 -0.00000 -0.00000 1.93674 A10 1.88951 -0.00063 0.00000 -0.00000 -0.00000 1.88950 A11 1.86118 0.00065 -0.00000 -0.00000 -0.00000 1.86118 A12 1.87514 0.00000 0.00000 -0.00001 -0.00001 1.87512 D1 2.84488 0.00192 0.00000 0.00000 0.00000 2.84488 D2 -1.32032 0.00086 0.00000 0.00001 0.00001 -1.32030 D3 0.77357 0.00087 0.00000 -0.00001 -0.00001 0.77356 D4 -1.32031 0.00086 0.00000 0.00001 0.00001 -1.32030 D5 0.79768 -0.00019 0.00000 0.00002 0.00002 0.79770 D6 2.89156 -0.00018 0.00000 0.00000 0.00001 2.89157 D7 0.77357 0.00087 0.00000 -0.00001 -0.00001 0.77356 D8 2.89155 -0.00018 0.00000 0.00000 0.00001 2.89156 D9 -1.29775 -0.00017 0.00000 -0.00002 -0.00001 -1.29776 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000025 0.001800 YES RMS Displacement 0.000009 0.001200 YES Predicted change in Energy=-5.845479D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0925 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5309 -DE/DX = 0.0 ! ! R3 R(2,5) 1.092 -DE/DX = 0.0 ! ! R4 R(2,6) 1.093 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0925 -DE/DX = 0.0 ! ! R6 R(3,7) 1.092 -DE/DX = 0.0 ! ! R7 R(3,8) 1.093 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.438 -DE/DX = 0.0 ! ! A2 A(1,2,5) 108.2612 -DE/DX = -0.0006 ! ! A3 A(1,2,6) 106.6379 -DE/DX = 0.0007 ! ! A4 A(3,2,5) 111.8642 -DE/DX = -0.0003 ! ! A5 A(3,2,6) 110.9666 -DE/DX = 0.0003 ! ! A6 A(5,2,6) 107.4375 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.4378 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.8645 -DE/DX = -0.0003 ! ! A9 A(2,3,8) 110.9671 -DE/DX = 0.0003 ! ! A10 A(4,3,7) 108.2608 -DE/DX = -0.0006 ! ! A11 A(4,3,8) 106.6377 -DE/DX = 0.0007 ! ! A12 A(7,3,8) 107.4374 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 162.9998 -DE/DX = 0.0019 ! ! D2 D(1,2,3,7) -75.6485 -DE/DX = 0.0009 ! ! D3 D(1,2,3,8) 44.3222 -DE/DX = 0.0009 ! ! D4 D(5,2,3,4) -75.6481 -DE/DX = 0.0009 ! ! D5 D(5,2,3,7) 45.7036 -DE/DX = -0.0002 ! ! D6 D(5,2,3,8) 165.6743 -DE/DX = -0.0002 ! ! D7 D(6,2,3,4) 44.3221 -DE/DX = 0.0009 ! ! D8 D(6,2,3,7) 165.6738 -DE/DX = -0.0002 ! ! D9 D(6,2,3,8) -74.3555 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00085470 RMS(Int)= 0.00126586 Iteration 2 RMS(Cart)= 0.00000105 RMS(Int)= 0.00126586 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126586 Iteration 1 RMS(Cart)= 0.00050312 RMS(Int)= 0.00074511 Iteration 2 RMS(Cart)= 0.00029623 RMS(Int)= 0.00083043 Iteration 3 RMS(Cart)= 0.00017442 RMS(Int)= 0.00094578 Iteration 4 RMS(Cart)= 0.00010269 RMS(Int)= 0.00102894 Iteration 5 RMS(Cart)= 0.00006046 RMS(Int)= 0.00108190 Iteration 6 RMS(Cart)= 0.00003560 RMS(Int)= 0.00111426 Iteration 7 RMS(Cart)= 0.00002096 RMS(Int)= 0.00113368 Iteration 8 RMS(Cart)= 0.00001234 RMS(Int)= 0.00114524 Iteration 9 RMS(Cart)= 0.00000727 RMS(Int)= 0.00115208 Iteration 10 RMS(Cart)= 0.00000428 RMS(Int)= 0.00115612 Iteration 11 RMS(Cart)= 0.00000252 RMS(Int)= 0.00115851 Iteration 12 RMS(Cart)= 0.00000148 RMS(Int)= 0.00115991 Iteration 13 RMS(Cart)= 0.00000087 RMS(Int)= 0.00116074 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.312123 -1.007904 0.816014 2 6 0 0.003240 -0.001014 1.099221 3 6 0 1.424791 0.001011 1.667463 4 1 0 1.848474 1.007903 1.679680 5 1 0 -0.720331 0.391884 1.816562 6 1 0 -0.060594 0.615198 0.198704 7 1 0 1.454511 -0.391880 2.685921 8 1 0 2.091792 -0.615197 1.059087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092469 0.000000 3 C 2.181684 1.530918 0.000000 4 H 3.078567 2.181681 1.092469 0.000000 5 H 1.768371 1.092017 2.185534 2.645180 0.000000 6 H 1.754651 1.093034 2.177349 2.447866 1.761417 7 H 2.645190 2.185539 1.092018 1.768367 2.469819 8 H 2.447878 2.177356 1.093034 1.754649 3.081560 6 7 8 6 H 0.000000 7 H 3.081558 0.000000 8 H 2.624289 1.761416 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.8038672 19.9106118 19.8994030 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1799153718 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000572 0.000156 -0.001431 Rot= 1.000000 -0.000013 0.000000 0.000033 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8576815689 A.U. after 6 cycles NFock= 6 Conv=0.29D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000759850 -0.000303974 0.001917356 2 6 0.000756962 0.000460786 -0.001858669 3 6 0.000732889 -0.000460797 -0.001868351 4 1 -0.000771171 0.000303983 0.001912672 5 1 -0.000015074 0.000168182 -0.000009704 6 1 0.000041669 -0.000170888 -0.000039263 7 1 0.000017725 -0.000168167 0.000003270 8 1 -0.000003150 0.000170875 -0.000057311 ------------------------------------------------------------------- Cartesian Forces: Max 0.001917356 RMS 0.000848867 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001625186 RMS 0.000482214 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 328 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01319 0.05288 0.05350 0.05419 0.15955 Eigenvalues --- 0.16000 0.16000 0.16000 0.16065 0.16540 Eigenvalues --- 0.28271 0.34629 0.34636 0.34636 0.34636 Eigenvalues --- 0.34637 0.354581000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.25625033D-06 EMin= 1.31905617D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00298025 RMS(Int)= 0.00000709 Iteration 2 RMS(Cart)= 0.00000640 RMS(Int)= 0.00000138 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000138 Iteration 1 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000074 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06447 0.00000 0.00000 0.00002 0.00002 2.06449 R2 2.89302 -0.00003 0.00000 -0.00023 -0.00023 2.89278 R3 2.06361 0.00006 0.00000 0.00004 0.00004 2.06365 R4 2.06553 -0.00007 0.00000 -0.00000 -0.00000 2.06553 R5 2.06447 0.00000 0.00000 0.00002 0.00002 2.06449 R6 2.06362 0.00006 0.00000 0.00004 0.00004 2.06365 R7 2.06554 -0.00007 0.00000 -0.00000 -0.00000 2.06553 A1 1.94495 -0.00001 0.00000 -0.00007 -0.00007 1.94488 A2 1.88665 -0.00049 0.00000 0.00261 0.00261 1.88926 A3 1.86415 0.00052 0.00000 -0.00257 -0.00257 1.86158 A4 1.95084 -0.00028 0.00000 0.00132 0.00132 1.95217 A5 1.93830 0.00028 0.00000 -0.00146 -0.00146 1.93684 A6 1.87514 0.00001 0.00000 0.00008 0.00009 1.87522 A7 1.94495 -0.00001 0.00000 -0.00007 -0.00007 1.94488 A8 1.95085 -0.00028 0.00000 0.00132 0.00132 1.95217 A9 1.93831 0.00028 0.00000 -0.00145 -0.00146 1.93685 A10 1.88664 -0.00049 0.00000 0.00261 0.00261 1.88925 A11 1.86415 0.00052 0.00000 -0.00257 -0.00257 1.86158 A12 1.87513 0.00001 0.00000 0.00008 0.00009 1.87522 D1 2.85361 0.00163 0.00000 0.00000 0.00000 2.85361 D2 -1.31637 0.00079 0.00000 0.00423 0.00424 -1.31214 D3 0.77753 0.00080 0.00000 0.00424 0.00424 0.78177 D4 -1.31637 0.00079 0.00000 0.00423 0.00424 -1.31213 D5 0.79684 -0.00005 0.00000 0.00847 0.00847 0.80531 D6 2.89074 -0.00004 0.00000 0.00847 0.00847 2.89921 D7 0.77753 0.00080 0.00000 0.00424 0.00424 0.78177 D8 2.89073 -0.00004 0.00000 0.00847 0.00847 2.89921 D9 -1.29855 -0.00003 0.00000 0.00848 0.00848 -1.29007 Item Value Threshold Converged? Maximum Force 0.000119 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.006707 0.001800 NO RMS Displacement 0.002980 0.001200 NO Predicted change in Energy=-2.637672D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.312323 -1.008142 0.817334 2 6 0 0.002814 -0.001144 1.100455 3 6 0 1.424250 0.001142 1.668651 4 1 0 1.847710 1.008141 1.680773 5 1 0 -0.721280 0.395433 1.815272 6 1 0 -0.058598 0.611894 0.197609 7 1 0 1.456088 -0.395429 2.685640 8 1 0 2.091100 -0.611892 1.056918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092480 0.000000 3 C 2.181532 1.530795 0.000000 4 H 3.078420 2.181529 1.092480 0.000000 5 H 1.770070 1.092038 2.186381 2.644467 0.000000 6 H 1.752984 1.093032 2.176194 2.447611 1.761487 7 H 2.644478 2.186385 1.092039 1.770066 2.474659 8 H 2.447623 2.176201 1.093032 1.752981 3.082091 6 7 8 6 H 0.000000 7 H 3.082089 0.000000 8 H 2.618638 1.761487 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7993714 19.9149970 19.9010467 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1814757871 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000508 -0.000122 0.001271 Rot= 1.000000 0.000010 -0.000000 -0.000025 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8576842017 A.U. after 6 cycles NFock= 6 Conv=0.35D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000871795 -0.000339445 0.002177965 2 6 0.000872052 0.000513997 -0.002178133 3 6 0.000869701 -0.000513990 -0.002179144 4 1 -0.000869710 0.000339441 0.002178654 5 1 -0.000000464 0.000000193 -0.000000764 6 1 -0.000001017 0.000000420 0.000000680 7 1 0.000001001 -0.000000187 -0.000000309 8 1 0.000000233 -0.000000427 0.000001050 ------------------------------------------------------------------- Cartesian Forces: Max 0.002179144 RMS 0.000974147 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001873128 RMS 0.000552017 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 328 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.63D-06 DEPred=-2.64D-06 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 1.98D-02 DXNew= 5.0454D-01 5.9530D-02 Trust test= 9.98D-01 RLast= 1.98D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01322 0.05273 0.05351 0.05434 0.15952 Eigenvalues --- 0.16000 0.16000 0.16000 0.16065 0.16541 Eigenvalues --- 0.28272 0.34629 0.34636 0.34636 0.34636 Eigenvalues --- 0.34637 0.354571000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.32164880D-02 Quartic linear search produced a step of 0.00043. Iteration 1 RMS(Cart)= 0.00000900 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06449 -0.00000 0.00000 -0.00000 -0.00000 2.06449 R2 2.89278 0.00000 -0.00000 0.00000 0.00000 2.89279 R3 2.06365 -0.00000 0.00000 -0.00000 -0.00000 2.06365 R4 2.06553 -0.00000 -0.00000 -0.00000 -0.00000 2.06553 R5 2.06449 -0.00000 0.00000 -0.00000 -0.00000 2.06449 R6 2.06365 -0.00000 0.00000 -0.00000 -0.00000 2.06365 R7 2.06553 -0.00000 -0.00000 -0.00000 -0.00000 2.06553 A1 1.94488 -0.00000 -0.00000 0.00002 0.00002 1.94490 A2 1.88926 -0.00062 0.00000 -0.00000 -0.00000 1.88925 A3 1.86158 0.00064 -0.00000 -0.00000 -0.00000 1.86158 A4 1.95217 -0.00033 0.00000 0.00000 0.00000 1.95217 A5 1.93684 0.00034 -0.00000 0.00000 -0.00000 1.93684 A6 1.87522 0.00000 0.00000 -0.00001 -0.00001 1.87521 A7 1.94488 -0.00000 -0.00000 0.00002 0.00002 1.94490 A8 1.95217 -0.00033 0.00000 0.00000 0.00000 1.95217 A9 1.93685 0.00034 -0.00000 0.00000 -0.00000 1.93685 A10 1.88925 -0.00062 0.00000 -0.00000 -0.00000 1.88925 A11 1.86158 0.00064 -0.00000 -0.00000 -0.00000 1.86158 A12 1.87522 0.00000 0.00000 -0.00001 -0.00001 1.87521 D1 2.85361 0.00187 0.00000 0.00000 0.00000 2.85361 D2 -1.31214 0.00084 0.00000 0.00001 0.00001 -1.31213 D3 0.78177 0.00085 0.00000 -0.00001 -0.00001 0.78177 D4 -1.31213 0.00084 0.00000 0.00001 0.00001 -1.31212 D5 0.80531 -0.00019 0.00000 0.00002 0.00002 0.80533 D6 2.89921 -0.00018 0.00000 0.00000 0.00001 2.89922 D7 0.78177 0.00085 0.00000 -0.00001 -0.00001 0.78176 D8 2.89921 -0.00018 0.00000 0.00000 0.00001 2.89921 D9 -1.29007 -0.00017 0.00000 -0.00002 -0.00001 -1.29008 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000024 0.001800 YES RMS Displacement 0.000009 0.001200 YES Predicted change in Energy=-5.714413D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0925 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5308 -DE/DX = 0.0 ! ! R3 R(2,5) 1.092 -DE/DX = 0.0 ! ! R4 R(2,6) 1.093 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0925 -DE/DX = 0.0 ! ! R6 R(3,7) 1.092 -DE/DX = 0.0 ! ! R7 R(3,8) 1.093 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.4335 -DE/DX = 0.0 ! ! A2 A(1,2,5) 108.2465 -DE/DX = -0.0006 ! ! A3 A(1,2,6) 106.6609 -DE/DX = 0.0006 ! ! A4 A(3,2,5) 111.8509 -DE/DX = -0.0003 ! ! A5 A(3,2,6) 110.9729 -DE/DX = 0.0003 ! ! A6 A(5,2,6) 107.4423 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.4333 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.8512 -DE/DX = -0.0003 ! ! A9 A(2,3,8) 110.9734 -DE/DX = 0.0003 ! ! A10 A(4,3,7) 108.2461 -DE/DX = -0.0006 ! ! A11 A(4,3,8) 106.6607 -DE/DX = 0.0006 ! ! A12 A(7,3,8) 107.4422 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 163.4998 -DE/DX = 0.0019 ! ! D2 D(1,2,3,7) -75.18 -DE/DX = 0.0008 ! ! D3 D(1,2,3,8) 44.7922 -DE/DX = 0.0009 ! ! D4 D(5,2,3,4) -75.1796 -DE/DX = 0.0008 ! ! D5 D(5,2,3,7) 46.1406 -DE/DX = -0.0002 ! ! D6 D(5,2,3,8) 166.1128 -DE/DX = -0.0002 ! ! D7 D(6,2,3,4) 44.7921 -DE/DX = 0.0009 ! ! D8 D(6,2,3,7) 166.1123 -DE/DX = -0.0002 ! ! D9 D(6,2,3,8) -73.9155 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00085488 RMS(Int)= 0.00126589 Iteration 2 RMS(Cart)= 0.00000105 RMS(Int)= 0.00126589 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126589 Iteration 1 RMS(Cart)= 0.00050325 RMS(Int)= 0.00074516 Iteration 2 RMS(Cart)= 0.00029632 RMS(Int)= 0.00083048 Iteration 3 RMS(Cart)= 0.00017447 RMS(Int)= 0.00094584 Iteration 4 RMS(Cart)= 0.00010273 RMS(Int)= 0.00102902 Iteration 5 RMS(Cart)= 0.00006049 RMS(Int)= 0.00108199 Iteration 6 RMS(Cart)= 0.00003562 RMS(Int)= 0.00111435 Iteration 7 RMS(Cart)= 0.00002097 RMS(Int)= 0.00113378 Iteration 8 RMS(Cart)= 0.00001235 RMS(Int)= 0.00114534 Iteration 9 RMS(Cart)= 0.00000727 RMS(Int)= 0.00115218 Iteration 10 RMS(Cart)= 0.00000428 RMS(Int)= 0.00115623 Iteration 11 RMS(Cart)= 0.00000252 RMS(Int)= 0.00115861 Iteration 12 RMS(Cart)= 0.00000148 RMS(Int)= 0.00116002 Iteration 13 RMS(Cart)= 0.00000087 RMS(Int)= 0.00116085 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.313600 -1.008526 0.819971 2 6 0 0.003358 -0.000982 1.099091 3 6 0 1.424796 0.000980 1.667288 4 1 0 1.846818 1.008525 1.683564 5 1 0 -0.719471 0.395538 1.815218 6 1 0 -0.059690 0.612094 0.196383 7 1 0 1.454815 -0.395535 2.684355 8 1 0 2.092736 -0.612093 1.056783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092481 0.000000 3 C 2.181529 1.530797 0.000000 4 H 3.079236 2.181527 1.092481 0.000000 5 H 1.768232 1.092038 2.185278 2.641765 0.000000 6 H 1.754919 1.093031 2.177319 2.450232 1.761486 7 H 2.641775 2.185283 1.092039 1.768228 2.471581 8 H 2.450243 2.177326 1.093032 1.754917 3.082053 6 7 8 6 H 0.000000 7 H 3.082051 0.000000 8 H 2.621422 1.761485 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7979896 19.9132333 19.9026802 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1813334236 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000572 0.000151 -0.001432 Rot= 1.000000 -0.000013 0.000000 0.000032 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8577208396 A.U. after 6 cycles NFock= 6 Conv=0.29D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000739653 -0.000286964 0.001866434 2 6 0.000736474 0.000435072 -0.001808149 3 6 0.000712908 -0.000435085 -0.001817625 4 1 -0.000750704 0.000286977 0.001861872 5 1 -0.000014797 0.000168219 -0.000010249 6 1 0.000041135 -0.000170886 -0.000038539 7 1 0.000017898 -0.000168216 0.000002679 8 1 -0.000003261 0.000170882 -0.000056423 ------------------------------------------------------------------- Cartesian Forces: Max 0.001866434 RMS 0.000825376 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001580500 RMS 0.000469143 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 329 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01322 0.05290 0.05351 0.05418 0.15956 Eigenvalues --- 0.16000 0.16000 0.16000 0.16065 0.16540 Eigenvalues --- 0.28272 0.34629 0.34636 0.34636 0.34636 Eigenvalues --- 0.34637 0.354571000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.23391750D-06 EMin= 1.32180112D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00297100 RMS(Int)= 0.00000705 Iteration 2 RMS(Cart)= 0.00000636 RMS(Int)= 0.00000137 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000137 Iteration 1 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000074 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06449 0.00000 0.00000 0.00002 0.00002 2.06451 R2 2.89279 -0.00003 0.00000 -0.00023 -0.00023 2.89256 R3 2.06365 0.00006 0.00000 0.00004 0.00004 2.06369 R4 2.06553 -0.00007 0.00000 -0.00001 -0.00001 2.06552 R5 2.06449 0.00000 0.00000 0.00002 0.00002 2.06451 R6 2.06365 0.00006 0.00000 0.00004 0.00004 2.06369 R7 2.06553 -0.00007 0.00000 -0.00001 -0.00001 2.06552 A1 1.94488 -0.00001 0.00000 -0.00007 -0.00007 1.94480 A2 1.88639 -0.00048 0.00000 0.00261 0.00260 1.88899 A3 1.86455 0.00050 0.00000 -0.00256 -0.00256 1.86199 A4 1.95061 -0.00027 0.00000 0.00132 0.00132 1.95193 A5 1.93841 0.00027 0.00000 -0.00145 -0.00145 1.93696 A6 1.87522 0.00001 0.00000 0.00008 0.00008 1.87530 A7 1.94487 -0.00001 0.00000 -0.00007 -0.00007 1.94480 A8 1.95062 -0.00027 0.00000 0.00132 0.00132 1.95194 A9 1.93842 0.00027 0.00000 -0.00145 -0.00145 1.93697 A10 1.88638 -0.00048 0.00000 0.00261 0.00260 1.88898 A11 1.86455 0.00050 0.00000 -0.00256 -0.00256 1.86199 A12 1.87522 0.00001 0.00000 0.00008 0.00008 1.87530 D1 2.86233 0.00158 0.00000 0.00000 0.00000 2.86234 D2 -1.30820 0.00077 0.00000 0.00422 0.00422 -1.30397 D3 0.78573 0.00078 0.00000 0.00423 0.00423 0.78996 D4 -1.30819 0.00077 0.00000 0.00422 0.00422 -1.30397 D5 0.80446 -0.00005 0.00000 0.00844 0.00844 0.81291 D6 2.89839 -0.00004 0.00000 0.00845 0.00845 2.90684 D7 0.78573 0.00078 0.00000 0.00423 0.00423 0.78996 D8 2.89839 -0.00004 0.00000 0.00845 0.00845 2.90683 D9 -1.29087 -0.00003 0.00000 0.00846 0.00845 -1.28242 Item Value Threshold Converged? Maximum Force 0.000118 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.006684 0.001800 NO RMS Displacement 0.002971 0.001200 NO Predicted change in Energy=-2.626284D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.313807 -1.008756 0.821284 2 6 0 0.002931 -0.001109 1.100320 3 6 0 1.424258 0.001106 1.668473 4 1 0 1.846062 1.008755 1.684658 5 1 0 -0.720412 0.399075 1.813918 6 1 0 -0.057705 0.608794 0.195304 7 1 0 1.456393 -0.399071 2.684062 8 1 0 2.092042 -0.608792 1.054633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092492 0.000000 3 C 2.181381 1.530677 0.000000 4 H 3.079092 2.181378 1.092492 0.000000 5 H 1.769926 1.092059 2.186125 2.641062 0.000000 6 H 1.753256 1.093029 2.176172 2.449995 1.761554 7 H 2.641073 2.186130 1.092060 1.769923 2.476422 8 H 2.450007 2.176178 1.093029 1.753254 3.082565 6 7 8 6 H 0.000000 7 H 3.082563 0.000000 8 H 2.615793 1.761554 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7936016 19.9174989 19.9042930 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1828546415 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000507 -0.000118 0.001268 Rot= 1.000000 0.000010 -0.000000 -0.000025 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8577234612 A.U. after 6 cycles NFock= 6 Conv=0.35D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000851057 -0.000321166 0.002126104 2 6 0.000851292 0.000486239 -0.002126274 3 6 0.000848993 -0.000486233 -0.002127264 4 1 -0.000848989 0.000321164 0.002126801 5 1 -0.000000453 0.000000178 -0.000000752 6 1 -0.000001002 0.000000408 0.000000670 7 1 0.000000985 -0.000000184 -0.000000311 8 1 0.000000231 -0.000000406 0.000001027 ------------------------------------------------------------------- Cartesian Forces: Max 0.002127264 RMS 0.000949991 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001827368 RMS 0.000538547 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 329 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.62D-06 DEPred=-2.63D-06 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 1.98D-02 DXNew= 5.0454D-01 5.9342D-02 Trust test= 9.98D-01 RLast= 1.98D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01324 0.05276 0.05351 0.05433 0.15953 Eigenvalues --- 0.16000 0.16000 0.16000 0.16065 0.16541 Eigenvalues --- 0.28273 0.34629 0.34636 0.34636 0.34636 Eigenvalues --- 0.34637 0.354561000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.32433896D-02 Quartic linear search produced a step of 0.00044. Iteration 1 RMS(Cart)= 0.00000881 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06451 -0.00000 0.00000 -0.00000 -0.00000 2.06451 R2 2.89256 0.00000 -0.00000 0.00000 0.00000 2.89256 R3 2.06369 -0.00000 0.00000 -0.00000 -0.00000 2.06369 R4 2.06552 -0.00000 -0.00000 -0.00000 -0.00000 2.06552 R5 2.06451 -0.00000 0.00000 -0.00000 -0.00000 2.06451 R6 2.06369 -0.00000 0.00000 -0.00000 -0.00000 2.06369 R7 2.06552 -0.00000 -0.00000 -0.00000 -0.00000 2.06552 A1 1.94480 -0.00000 -0.00000 0.00002 0.00002 1.94482 A2 1.88899 -0.00060 0.00000 -0.00000 -0.00000 1.88899 A3 1.86199 0.00062 -0.00000 -0.00000 -0.00000 1.86199 A4 1.95193 -0.00033 0.00000 0.00000 0.00000 1.95193 A5 1.93696 0.00033 -0.00000 0.00000 -0.00000 1.93696 A6 1.87530 0.00000 0.00000 -0.00001 -0.00001 1.87529 A7 1.94480 -0.00000 -0.00000 0.00002 0.00002 1.94482 A8 1.95194 -0.00033 0.00000 0.00000 0.00000 1.95194 A9 1.93697 0.00033 -0.00000 0.00000 -0.00000 1.93697 A10 1.88898 -0.00060 0.00000 -0.00000 -0.00000 1.88898 A11 1.86199 0.00062 -0.00000 -0.00000 -0.00000 1.86198 A12 1.87530 0.00000 0.00000 -0.00001 -0.00001 1.87529 D1 2.86234 0.00183 0.00000 0.00000 0.00000 2.86234 D2 -1.30397 0.00082 0.00000 0.00001 0.00001 -1.30396 D3 0.78996 0.00083 0.00000 -0.00001 -0.00001 0.78996 D4 -1.30397 0.00082 0.00000 0.00001 0.00001 -1.30396 D5 0.81291 -0.00018 0.00000 0.00002 0.00002 0.81293 D6 2.90684 -0.00017 0.00000 0.00000 0.00001 2.90685 D7 0.78996 0.00083 0.00000 -0.00001 -0.00001 0.78995 D8 2.90683 -0.00017 0.00000 0.00000 0.00001 2.90684 D9 -1.28242 -0.00017 0.00000 -0.00002 -0.00001 -1.28243 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000023 0.001800 YES RMS Displacement 0.000009 0.001200 YES Predicted change in Energy=-5.579911D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0925 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5307 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0921 -DE/DX = 0.0 ! ! R4 R(2,6) 1.093 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0925 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0921 -DE/DX = 0.0 ! ! R7 R(3,8) 1.093 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.429 -DE/DX = 0.0 ! ! A2 A(1,2,5) 108.2312 -DE/DX = -0.0006 ! ! A3 A(1,2,6) 106.6842 -DE/DX = 0.0006 ! ! A4 A(3,2,5) 111.8374 -DE/DX = -0.0003 ! ! A5 A(3,2,6) 110.9796 -DE/DX = 0.0003 ! ! A6 A(5,2,6) 107.447 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.4288 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.8377 -DE/DX = -0.0003 ! ! A9 A(2,3,8) 110.9801 -DE/DX = 0.0003 ! ! A10 A(4,3,7) 108.2308 -DE/DX = -0.0006 ! ! A11 A(4,3,8) 106.684 -DE/DX = 0.0006 ! ! A12 A(7,3,8) 107.4469 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 163.9998 -DE/DX = 0.0018 ! ! D2 D(1,2,3,7) -74.7122 -DE/DX = 0.0008 ! ! D3 D(1,2,3,8) 45.2614 -DE/DX = 0.0008 ! ! D4 D(5,2,3,4) -74.7118 -DE/DX = 0.0008 ! ! D5 D(5,2,3,7) 46.5761 -DE/DX = -0.0002 ! ! D6 D(5,2,3,8) 166.5498 -DE/DX = -0.0002 ! ! D7 D(6,2,3,4) 45.2614 -DE/DX = 0.0008 ! ! D8 D(6,2,3,7) 166.5493 -DE/DX = -0.0002 ! ! D9 D(6,2,3,8) -73.4771 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00085506 RMS(Int)= 0.00126591 Iteration 2 RMS(Cart)= 0.00000105 RMS(Int)= 0.00126591 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126591 Iteration 1 RMS(Cart)= 0.00050338 RMS(Int)= 0.00074520 Iteration 2 RMS(Cart)= 0.00029641 RMS(Int)= 0.00083053 Iteration 3 RMS(Cart)= 0.00017453 RMS(Int)= 0.00094590 Iteration 4 RMS(Cart)= 0.00010277 RMS(Int)= 0.00102909 Iteration 5 RMS(Cart)= 0.00006051 RMS(Int)= 0.00108207 Iteration 6 RMS(Cart)= 0.00003563 RMS(Int)= 0.00111444 Iteration 7 RMS(Cart)= 0.00002098 RMS(Int)= 0.00113387 Iteration 8 RMS(Cart)= 0.00001235 RMS(Int)= 0.00114543 Iteration 9 RMS(Cart)= 0.00000727 RMS(Int)= 0.00115228 Iteration 10 RMS(Cart)= 0.00000428 RMS(Int)= 0.00115633 Iteration 11 RMS(Cart)= 0.00000252 RMS(Int)= 0.00115872 Iteration 12 RMS(Cart)= 0.00000149 RMS(Int)= 0.00116012 Iteration 13 RMS(Cart)= 0.00000087 RMS(Int)= 0.00116095 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.315080 -1.009128 0.823924 2 6 0 0.003475 -0.000951 1.098955 3 6 0 1.424804 0.000949 1.667109 4 1 0 1.845164 1.009127 1.687448 5 1 0 -0.718605 0.399176 1.813863 6 1 0 -0.058801 0.608989 0.194077 7 1 0 1.455121 -0.399172 2.682776 8 1 0 2.093682 -0.608988 1.054499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092492 0.000000 3 C 2.181379 1.530679 0.000000 4 H 3.079883 2.181376 1.092492 0.000000 5 H 1.768086 1.092059 2.185022 2.638358 0.000000 6 H 1.755190 1.093028 2.177296 2.452621 1.761553 7 H 2.638368 2.185027 1.092060 1.768083 2.473348 8 H 2.452633 2.177303 1.093029 1.755187 3.082528 6 7 8 6 H 0.000000 7 H 3.082526 0.000000 8 H 2.618582 1.761553 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7922577 19.9157854 19.9058762 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1827149228 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000573 0.000146 -0.001432 Rot= 1.000000 -0.000012 0.000000 0.000031 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8577591306 A.U. after 6 cycles NFock= 6 Conv=0.29D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000718931 -0.000270258 0.001814191 2 6 0.000715446 0.000409807 -0.001756307 3 6 0.000692406 -0.000409821 -0.001765570 4 1 -0.000729707 0.000270274 0.001809752 5 1 -0.000014524 0.000168259 -0.000010796 6 1 0.000040604 -0.000170881 -0.000037818 7 1 0.000018077 -0.000168267 0.000002089 8 1 -0.000003372 0.000170886 -0.000055541 ------------------------------------------------------------------- Cartesian Forces: Max 0.001814191 RMS 0.000801374 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001534766 RMS 0.000455770 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 330 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01324 0.05293 0.05351 0.05416 0.15956 Eigenvalues --- 0.16000 0.16000 0.16000 0.16065 0.16540 Eigenvalues --- 0.28273 0.34629 0.34636 0.34636 0.34636 Eigenvalues --- 0.34637 0.354561000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.21225532D-06 EMin= 1.32448740D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00296201 RMS(Int)= 0.00000700 Iteration 2 RMS(Cart)= 0.00000632 RMS(Int)= 0.00000136 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000136 Iteration 1 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000074 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06451 0.00000 0.00000 0.00002 0.00002 2.06453 R2 2.89256 -0.00002 0.00000 -0.00022 -0.00022 2.89234 R3 2.06369 0.00006 0.00000 0.00004 0.00004 2.06373 R4 2.06552 -0.00007 0.00000 -0.00001 -0.00001 2.06552 R5 2.06451 0.00000 0.00000 0.00002 0.00002 2.06453 R6 2.06369 0.00006 0.00000 0.00004 0.00004 2.06373 R7 2.06552 -0.00007 0.00000 -0.00001 -0.00001 2.06552 A1 1.94480 -0.00001 0.00000 -0.00007 -0.00007 1.94473 A2 1.88612 -0.00046 0.00000 0.00260 0.00260 1.88872 A3 1.86496 0.00049 0.00000 -0.00255 -0.00255 1.86240 A4 1.95038 -0.00026 0.00000 0.00132 0.00132 1.95169 A5 1.93852 0.00026 0.00000 -0.00144 -0.00144 1.93708 A6 1.87530 0.00001 0.00000 0.00008 0.00008 1.87538 A7 1.94479 -0.00001 0.00000 -0.00007 -0.00007 1.94472 A8 1.95038 -0.00026 0.00000 0.00132 0.00132 1.95170 A9 1.93853 0.00026 0.00000 -0.00144 -0.00144 1.93709 A10 1.88611 -0.00046 0.00000 0.00260 0.00260 1.88871 A11 1.86495 0.00049 0.00000 -0.00255 -0.00255 1.86240 A12 1.87530 0.00001 0.00000 0.00008 0.00008 1.87538 D1 2.87106 0.00153 0.00000 0.00000 0.00000 2.87106 D2 -1.30003 0.00075 0.00000 0.00421 0.00421 -1.29582 D3 0.79392 0.00076 0.00000 0.00421 0.00421 0.79814 D4 -1.30003 0.00075 0.00000 0.00421 0.00421 -1.29582 D5 0.81207 -0.00004 0.00000 0.00841 0.00842 0.82048 D6 2.90602 -0.00003 0.00000 0.00842 0.00842 2.91444 D7 0.79392 0.00076 0.00000 0.00421 0.00421 0.79814 D8 2.90601 -0.00003 0.00000 0.00842 0.00842 2.91443 D9 -1.28322 -0.00002 0.00000 0.00843 0.00843 -1.27479 Item Value Threshold Converged? Maximum Force 0.000118 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.006660 0.001800 NO RMS Displacement 0.002962 0.001200 NO Predicted change in Energy=-2.615226D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.315294 -1.009351 0.825231 2 6 0 0.003048 -0.001073 1.100181 3 6 0 1.424269 0.001071 1.668291 4 1 0 1.844419 1.009350 1.688542 5 1 0 -0.719538 0.402700 1.812554 6 1 0 -0.056827 0.605693 0.193014 7 1 0 1.456700 -0.402696 2.682471 8 1 0 2.092985 -0.605692 1.052367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092503 0.000000 3 C 2.181234 1.530562 0.000000 4 H 3.079743 2.181231 1.092503 0.000000 5 H 1.769776 1.092080 2.185870 2.637665 0.000000 6 H 1.753531 1.093025 2.176156 2.452402 1.761620 7 H 2.637676 2.185874 1.092081 1.769772 2.478191 8 H 2.452415 2.176163 1.093025 1.753529 3.083022 6 7 8 6 H 0.000000 7 H 3.083020 0.000000 8 H 2.612974 1.761620 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7879794 19.9199305 19.9074565 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1841963103 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000505 -0.000113 0.001264 Rot= 1.000000 0.000009 -0.000000 -0.000024 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8577617413 A.U. after 6 cycles NFock= 6 Conv=0.35D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000829801 -0.000303208 0.002072952 2 6 0.000830012 0.000458972 -0.002073126 3 6 0.000827772 -0.000458966 -0.002074092 4 1 -0.000827754 0.000303208 0.002073654 5 1 -0.000000441 0.000000164 -0.000000739 6 1 -0.000000986 0.000000395 0.000000660 7 1 0.000000968 -0.000000181 -0.000000314 8 1 0.000000229 -0.000000384 0.000001004 ------------------------------------------------------------------- Cartesian Forces: Max 0.002074092 RMS 0.000925336 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001780591 RMS 0.000524776 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 330 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.61D-06 DEPred=-2.62D-06 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 1.97D-02 DXNew= 5.0454D-01 5.9160D-02 Trust test= 9.98D-01 RLast= 1.97D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01327 0.05279 0.05352 0.05431 0.15953 Eigenvalues --- 0.16000 0.16000 0.16000 0.16065 0.16541 Eigenvalues --- 0.28275 0.34629 0.34636 0.34636 0.34636 Eigenvalues --- 0.34637 0.354551000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.32696847D-02 Quartic linear search produced a step of 0.00045. Iteration 1 RMS(Cart)= 0.00000862 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06453 -0.00000 0.00000 -0.00000 -0.00000 2.06453 R2 2.89234 0.00000 -0.00000 0.00000 0.00000 2.89235 R3 2.06373 -0.00000 0.00000 -0.00000 -0.00000 2.06373 R4 2.06552 -0.00000 -0.00000 -0.00000 -0.00000 2.06552 R5 2.06453 -0.00000 0.00000 -0.00000 -0.00000 2.06453 R6 2.06373 -0.00000 0.00000 -0.00000 -0.00000 2.06373 R7 2.06552 -0.00000 -0.00000 -0.00000 -0.00000 2.06552 A1 1.94473 -0.00000 -0.00000 0.00002 0.00002 1.94475 A2 1.88872 -0.00059 0.00000 -0.00000 -0.00000 1.88871 A3 1.86240 0.00061 -0.00000 -0.00000 -0.00000 1.86240 A4 1.95169 -0.00032 0.00000 0.00000 0.00000 1.95169 A5 1.93708 0.00032 -0.00000 0.00000 -0.00000 1.93708 A6 1.87538 0.00000 0.00000 -0.00001 -0.00001 1.87537 A7 1.94472 -0.00000 -0.00000 0.00002 0.00002 1.94474 A8 1.95170 -0.00032 0.00000 0.00000 0.00000 1.95170 A9 1.93709 0.00032 -0.00000 0.00000 -0.00000 1.93709 A10 1.88871 -0.00059 0.00000 -0.00000 -0.00000 1.88871 A11 1.86240 0.00061 -0.00000 -0.00000 -0.00000 1.86239 A12 1.87538 0.00000 0.00000 -0.00001 -0.00001 1.87537 D1 2.87106 0.00178 0.00000 0.00000 0.00000 2.87106 D2 -1.29582 0.00080 0.00000 0.00001 0.00001 -1.29581 D3 0.79814 0.00081 0.00000 -0.00001 -0.00000 0.79813 D4 -1.29582 0.00080 0.00000 0.00001 0.00001 -1.29580 D5 0.82048 -0.00018 0.00000 0.00002 0.00002 0.82050 D6 2.91444 -0.00017 0.00000 0.00000 0.00001 2.91445 D7 0.79814 0.00081 0.00000 -0.00001 -0.00000 0.79813 D8 2.91443 -0.00017 0.00000 0.00000 0.00001 2.91444 D9 -1.27479 -0.00016 0.00000 -0.00001 -0.00001 -1.27480 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000023 0.001800 YES RMS Displacement 0.000009 0.001200 YES Predicted change in Energy=-5.442051D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0925 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5306 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0921 -DE/DX = 0.0 ! ! R4 R(2,6) 1.093 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0925 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0921 -DE/DX = 0.0 ! ! R7 R(3,8) 1.093 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.4247 -DE/DX = 0.0 ! ! A2 A(1,2,5) 108.2154 -DE/DX = -0.0006 ! ! A3 A(1,2,6) 106.7078 -DE/DX = 0.0006 ! ! A4 A(3,2,5) 111.8238 -DE/DX = -0.0003 ! ! A5 A(3,2,6) 110.9867 -DE/DX = 0.0003 ! ! A6 A(5,2,6) 107.4515 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.4245 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.8241 -DE/DX = -0.0003 ! ! A9 A(2,3,8) 110.9872 -DE/DX = 0.0003 ! ! A10 A(4,3,7) 108.2151 -DE/DX = -0.0006 ! ! A11 A(4,3,8) 106.7076 -DE/DX = 0.0006 ! ! A12 A(7,3,8) 107.4515 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 164.4998 -DE/DX = 0.0018 ! ! D2 D(1,2,3,7) -74.2452 -DE/DX = 0.0008 ! ! D3 D(1,2,3,8) 45.7299 -DE/DX = 0.0008 ! ! D4 D(5,2,3,4) -74.2448 -DE/DX = 0.0008 ! ! D5 D(5,2,3,7) 47.0102 -DE/DX = -0.0002 ! ! D6 D(5,2,3,8) 166.9853 -DE/DX = -0.0002 ! ! D7 D(6,2,3,4) 45.7298 -DE/DX = 0.0008 ! ! D8 D(6,2,3,7) 166.9848 -DE/DX = -0.0002 ! ! D9 D(6,2,3,8) -73.0401 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00085524 RMS(Int)= 0.00126594 Iteration 2 RMS(Cart)= 0.00000105 RMS(Int)= 0.00126594 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126594 Iteration 1 RMS(Cart)= 0.00050350 RMS(Int)= 0.00074525 Iteration 2 RMS(Cart)= 0.00029649 RMS(Int)= 0.00083058 Iteration 3 RMS(Cart)= 0.00017459 RMS(Int)= 0.00094596 Iteration 4 RMS(Cart)= 0.00010281 RMS(Int)= 0.00102916 Iteration 5 RMS(Cart)= 0.00006054 RMS(Int)= 0.00108215 Iteration 6 RMS(Cart)= 0.00003565 RMS(Int)= 0.00111453 Iteration 7 RMS(Cart)= 0.00002099 RMS(Int)= 0.00113396 Iteration 8 RMS(Cart)= 0.00001236 RMS(Int)= 0.00114553 Iteration 9 RMS(Cart)= 0.00000728 RMS(Int)= 0.00115238 Iteration 10 RMS(Cart)= 0.00000429 RMS(Int)= 0.00115643 Iteration 11 RMS(Cart)= 0.00000252 RMS(Int)= 0.00115882 Iteration 12 RMS(Cart)= 0.00000149 RMS(Int)= 0.00116022 Iteration 13 RMS(Cart)= 0.00000088 RMS(Int)= 0.00116105 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.316561 -1.009711 0.827876 2 6 0 0.003593 -0.000921 1.098815 3 6 0 1.424815 0.000918 1.666926 4 1 0 1.843513 1.009710 1.691332 5 1 0 -0.717732 0.402796 1.812497 6 1 0 -0.057926 0.605884 0.191784 7 1 0 1.455430 -0.402792 2.681185 8 1 0 2.094629 -0.605883 1.052235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092504 0.000000 3 C 2.181232 1.530564 0.000000 4 H 3.080510 2.181229 1.092504 0.000000 5 H 1.767935 1.092080 2.184767 2.634958 0.000000 6 H 1.755464 1.093025 2.177281 2.455034 1.761618 7 H 2.634969 2.184771 1.092081 1.767931 2.475121 8 H 2.455046 2.177287 1.093025 1.755462 3.082986 6 7 8 6 H 0.000000 7 H 3.082984 0.000000 8 H 2.615769 1.761618 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7866745 19.9182672 19.9089892 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1840593197 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000573 0.000142 -0.001433 Rot= 1.000000 -0.000012 0.000000 0.000030 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8577964205 A.U. after 6 cycles NFock= 6 Conv=0.29D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000697699 -0.000253877 0.001760666 2 6 0.000693894 0.000385026 -0.001703180 3 6 0.000671398 -0.000385041 -0.001712222 4 1 -0.000708196 0.000253897 0.001756351 5 1 -0.000014254 0.000168301 -0.000011346 6 1 0.000040079 -0.000170871 -0.000037102 7 1 0.000018262 -0.000168320 0.000001499 8 1 -0.000003484 0.000170886 -0.000054666 ------------------------------------------------------------------- Cartesian Forces: Max 0.001760666 RMS 0.000776878 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001488014 RMS 0.000442104 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 331 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01327 0.05296 0.05352 0.05415 0.15956 Eigenvalues --- 0.16000 0.16000 0.16000 0.16065 0.16540 Eigenvalues --- 0.28275 0.34629 0.34636 0.34636 0.34636 Eigenvalues --- 0.34637 0.354551000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.19126829D-06 EMin= 1.32711292D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00295327 RMS(Int)= 0.00000696 Iteration 2 RMS(Cart)= 0.00000628 RMS(Int)= 0.00000135 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000135 Iteration 1 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000074 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06453 0.00000 0.00000 0.00002 0.00002 2.06455 R2 2.89235 -0.00002 0.00000 -0.00021 -0.00021 2.89213 R3 2.06373 0.00006 0.00000 0.00004 0.00004 2.06377 R4 2.06552 -0.00007 0.00000 -0.00001 -0.00001 2.06551 R5 2.06453 0.00000 0.00000 0.00002 0.00002 2.06455 R6 2.06373 0.00006 0.00000 0.00004 0.00004 2.06377 R7 2.06552 -0.00007 0.00000 -0.00001 -0.00001 2.06551 A1 1.94472 -0.00001 0.00000 -0.00007 -0.00007 1.94465 A2 1.88584 -0.00045 0.00000 0.00259 0.00259 1.88843 A3 1.86537 0.00047 0.00000 -0.00255 -0.00255 1.86282 A4 1.95014 -0.00025 0.00000 0.00131 0.00131 1.95145 A5 1.93865 0.00025 0.00000 -0.00143 -0.00144 1.93721 A6 1.87538 0.00001 0.00000 0.00008 0.00008 1.87546 A7 1.94472 -0.00001 0.00000 -0.00007 -0.00007 1.94465 A8 1.95014 -0.00025 0.00000 0.00131 0.00131 1.95146 A9 1.93866 0.00025 0.00000 -0.00143 -0.00144 1.93722 A10 1.88584 -0.00045 0.00000 0.00259 0.00259 1.88843 A11 1.86536 0.00047 0.00000 -0.00255 -0.00255 1.86282 A12 1.87538 0.00001 0.00000 0.00008 0.00008 1.87546 D1 2.87979 0.00149 0.00000 0.00000 0.00000 2.87979 D2 -1.29188 0.00072 0.00000 0.00419 0.00420 -1.28768 D3 0.80210 0.00074 0.00000 0.00420 0.00420 0.80630 D4 -1.29187 0.00072 0.00000 0.00419 0.00420 -1.28768 D5 0.81964 -0.00004 0.00000 0.00839 0.00839 0.82803 D6 2.91362 -0.00003 0.00000 0.00840 0.00840 2.92202 D7 0.80210 0.00074 0.00000 0.00420 0.00420 0.80630 D8 2.91361 -0.00003 0.00000 0.00840 0.00840 2.92201 D9 -1.27559 -0.00002 0.00000 0.00840 0.00840 -1.26719 Item Value Threshold Converged? Maximum Force 0.000118 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.006638 0.001800 NO RMS Displacement 0.002953 0.001200 NO Predicted change in Energy=-2.604500D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.316783 -1.009926 0.829176 2 6 0 0.003166 -0.001038 1.100037 3 6 0 1.424283 0.001036 1.668106 4 1 0 1.842778 1.009925 1.692426 5 1 0 -0.718659 0.406308 1.811179 6 1 0 -0.055963 0.602592 0.190736 7 1 0 1.457010 -0.406305 2.680869 8 1 0 2.093929 -0.602591 1.050122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092514 0.000000 3 C 2.181090 1.530451 0.000000 4 H 3.080373 2.181088 1.092514 0.000000 5 H 1.769620 1.092101 2.185615 2.634276 0.000000 6 H 1.753809 1.093021 2.176148 2.454834 1.761683 7 H 2.634286 2.185620 1.092102 1.769616 2.479967 8 H 2.454846 2.176155 1.093021 1.753807 3.083461 6 7 8 6 H 0.000000 7 H 3.083459 0.000000 8 H 2.610181 1.761683 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7825076 19.9222910 19.9105356 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1855002689 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000504 -0.000109 0.001260 Rot= 1.000000 0.000009 -0.000000 -0.000023 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8577990205 A.U. after 6 cycles NFock= 6 Conv=0.35D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000808041 -0.000285593 0.002018547 2 6 0.000808228 0.000432230 -0.002018723 3 6 0.000806053 -0.000432224 -0.002019664 4 1 -0.000806020 0.000285594 0.002019253 5 1 -0.000000429 0.000000151 -0.000000726 6 1 -0.000000970 0.000000383 0.000000651 7 1 0.000000952 -0.000000178 -0.000000316 8 1 0.000000226 -0.000000362 0.000000979 ------------------------------------------------------------------- Cartesian Forces: Max 0.002019664 RMS 0.000900197 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001732829 RMS 0.000510714 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 331 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.60D-06 DEPred=-2.60D-06 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 1.97D-02 DXNew= 5.0454D-01 5.8982D-02 Trust test= 9.98D-01 RLast= 1.97D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01330 0.05282 0.05352 0.05430 0.15954 Eigenvalues --- 0.16000 0.16000 0.16000 0.16065 0.16541 Eigenvalues --- 0.28276 0.34629 0.34636 0.34636 0.34636 Eigenvalues --- 0.34637 0.354541000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.32953519D-02 Quartic linear search produced a step of 0.00045. Iteration 1 RMS(Cart)= 0.00000843 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06455 -0.00000 0.00000 -0.00000 -0.00000 2.06455 R2 2.89213 0.00000 -0.00000 0.00000 0.00000 2.89214 R3 2.06377 -0.00000 0.00000 -0.00000 -0.00000 2.06377 R4 2.06551 -0.00000 -0.00000 -0.00000 -0.00000 2.06551 R5 2.06455 -0.00000 0.00000 -0.00000 -0.00000 2.06455 R6 2.06377 -0.00000 0.00000 -0.00000 -0.00000 2.06377 R7 2.06551 -0.00000 -0.00000 -0.00000 -0.00000 2.06551 A1 1.94465 -0.00000 -0.00000 0.00002 0.00002 1.94467 A2 1.88843 -0.00057 0.00000 -0.00000 -0.00000 1.88843 A3 1.86282 0.00059 -0.00000 -0.00000 -0.00000 1.86282 A4 1.95145 -0.00031 0.00000 0.00000 0.00000 1.95145 A5 1.93721 0.00031 -0.00000 0.00000 -0.00000 1.93721 A6 1.87546 0.00000 0.00000 -0.00001 -0.00001 1.87545 A7 1.94465 -0.00000 -0.00000 0.00002 0.00002 1.94467 A8 1.95146 -0.00031 0.00000 0.00000 0.00000 1.95146 A9 1.93722 0.00031 -0.00000 0.00000 -0.00000 1.93722 A10 1.88843 -0.00057 0.00000 -0.00000 -0.00000 1.88842 A11 1.86282 0.00059 -0.00000 -0.00000 -0.00000 1.86281 A12 1.87546 0.00000 0.00000 -0.00001 -0.00001 1.87545 D1 2.87979 0.00173 0.00000 0.00000 0.00000 2.87979 D2 -1.28768 0.00078 0.00000 0.00001 0.00001 -1.28767 D3 0.80630 0.00079 0.00000 -0.00001 -0.00000 0.80630 D4 -1.28768 0.00078 0.00000 0.00001 0.00001 -1.28767 D5 0.82803 -0.00017 0.00000 0.00002 0.00002 0.82805 D6 2.92202 -0.00016 0.00000 0.00000 0.00001 2.92202 D7 0.80630 0.00079 0.00000 -0.00001 -0.00000 0.80630 D8 2.92201 -0.00016 0.00000 0.00000 0.00001 2.92202 D9 -1.26719 -0.00016 0.00000 -0.00001 -0.00001 -1.26720 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000022 0.001800 YES RMS Displacement 0.000008 0.001200 YES Predicted change in Energy=-5.300915D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0925 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5305 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0921 -DE/DX = 0.0 ! ! R4 R(2,6) 1.093 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0925 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0921 -DE/DX = 0.0 ! ! R7 R(3,8) 1.093 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.4204 -DE/DX = 0.0 ! ! A2 A(1,2,5) 108.1991 -DE/DX = -0.0006 ! ! A3 A(1,2,6) 106.7318 -DE/DX = 0.0006 ! ! A4 A(3,2,5) 111.8099 -DE/DX = -0.0003 ! ! A5 A(3,2,6) 110.9941 -DE/DX = 0.0003 ! ! A6 A(5,2,6) 107.456 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.4202 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.8102 -DE/DX = -0.0003 ! ! A9 A(2,3,8) 110.9946 -DE/DX = 0.0003 ! ! A10 A(4,3,7) 108.1988 -DE/DX = -0.0006 ! ! A11 A(4,3,8) 106.7315 -DE/DX = 0.0006 ! ! A12 A(7,3,8) 107.4559 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 164.9998 -DE/DX = 0.0017 ! ! D2 D(1,2,3,7) -73.7789 -DE/DX = 0.0008 ! ! D3 D(1,2,3,8) 46.1977 -DE/DX = 0.0008 ! ! D4 D(5,2,3,4) -73.7785 -DE/DX = 0.0008 ! ! D5 D(5,2,3,7) 47.4428 -DE/DX = -0.0002 ! ! D6 D(5,2,3,8) 167.4193 -DE/DX = -0.0002 ! ! D7 D(6,2,3,4) 46.1976 -DE/DX = 0.0008 ! ! D8 D(6,2,3,7) 167.4189 -DE/DX = -0.0002 ! ! D9 D(6,2,3,8) -72.6046 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00085541 RMS(Int)= 0.00126596 Iteration 2 RMS(Cart)= 0.00000105 RMS(Int)= 0.00126596 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126596 Iteration 1 RMS(Cart)= 0.00050362 RMS(Int)= 0.00074529 Iteration 2 RMS(Cart)= 0.00029657 RMS(Int)= 0.00083063 Iteration 3 RMS(Cart)= 0.00017464 RMS(Int)= 0.00094602 Iteration 4 RMS(Cart)= 0.00010284 RMS(Int)= 0.00102923 Iteration 5 RMS(Cart)= 0.00006056 RMS(Int)= 0.00108223 Iteration 6 RMS(Cart)= 0.00003566 RMS(Int)= 0.00111461 Iteration 7 RMS(Cart)= 0.00002100 RMS(Int)= 0.00113405 Iteration 8 RMS(Cart)= 0.00001237 RMS(Int)= 0.00114562 Iteration 9 RMS(Cart)= 0.00000728 RMS(Int)= 0.00115248 Iteration 10 RMS(Cart)= 0.00000429 RMS(Int)= 0.00115653 Iteration 11 RMS(Cart)= 0.00000253 RMS(Int)= 0.00115891 Iteration 12 RMS(Cart)= 0.00000149 RMS(Int)= 0.00116032 Iteration 13 RMS(Cart)= 0.00000088 RMS(Int)= 0.00116115 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.318045 -1.010275 0.831825 2 6 0 0.003711 -0.000891 1.098671 3 6 0 1.424830 0.000888 1.666740 4 1 0 1.841866 1.010274 1.695216 5 1 0 -0.716854 0.406399 1.811121 6 1 0 -0.057067 0.602779 0.189505 7 1 0 1.455742 -0.406396 2.679583 8 1 0 2.095578 -0.602777 1.049991 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092515 0.000000 3 C 2.181088 1.530453 0.000000 4 H 3.081116 2.181086 1.092515 0.000000 5 H 1.767777 1.092101 2.184512 2.631567 0.000000 6 H 1.755741 1.093021 2.177272 2.457471 1.761682 7 H 2.631577 2.184516 1.092101 1.767773 2.476900 8 H 2.457483 2.177279 1.093021 1.755739 3.083427 6 7 8 6 H 0.000000 7 H 3.083425 0.000000 8 H 2.612983 1.761682 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7812427 19.9206782 19.9120177 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1853660871 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000573 0.000137 -0.001434 Rot= 1.000000 -0.000011 0.000000 0.000029 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8578326884 A.U. after 6 cycles NFock= 6 Conv=0.29D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000675971 -0.000237844 0.001705895 2 6 0.000671832 0.000360764 -0.001648803 3 6 0.000649898 -0.000360779 -0.001657619 4 1 -0.000686184 0.000237867 0.001701705 5 1 -0.000013988 0.000168345 -0.000011900 6 1 0.000039558 -0.000170859 -0.000036389 7 1 0.000018452 -0.000168376 0.000000909 8 1 -0.000003597 0.000170882 -0.000053798 ------------------------------------------------------------------- Cartesian Forces: Max 0.001705895 RMS 0.000751905 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001440277 RMS 0.000428155 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 332 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01330 0.05298 0.05352 0.05414 0.15957 Eigenvalues --- 0.16000 0.16000 0.16000 0.16065 0.16540 Eigenvalues --- 0.28276 0.34629 0.34636 0.34636 0.34636 Eigenvalues --- 0.34637 0.354541000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.17096121D-06 EMin= 1.32967558D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00294478 RMS(Int)= 0.00000692 Iteration 2 RMS(Cart)= 0.00000624 RMS(Int)= 0.00000135 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000135 Iteration 1 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000074 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06455 0.00000 0.00000 0.00002 0.00002 2.06457 R2 2.89214 -0.00002 0.00000 -0.00021 -0.00021 2.89193 R3 2.06377 0.00006 0.00000 0.00004 0.00004 2.06381 R4 2.06551 -0.00007 0.00000 -0.00001 -0.00001 2.06550 R5 2.06455 0.00000 0.00000 0.00002 0.00002 2.06457 R6 2.06377 0.00006 0.00000 0.00004 0.00004 2.06381 R7 2.06551 -0.00007 0.00000 -0.00001 -0.00001 2.06550 A1 1.94465 -0.00001 0.00000 -0.00006 -0.00007 1.94458 A2 1.88556 -0.00043 0.00000 0.00258 0.00258 1.88814 A3 1.86579 0.00045 0.00000 -0.00254 -0.00254 1.86324 A4 1.94990 -0.00025 0.00000 0.00131 0.00131 1.95121 A5 1.93878 0.00024 0.00000 -0.00143 -0.00143 1.93735 A6 1.87546 0.00001 0.00000 0.00008 0.00008 1.87554 A7 1.94464 -0.00001 0.00000 -0.00006 -0.00007 1.94458 A8 1.94990 -0.00025 0.00000 0.00131 0.00131 1.95121 A9 1.93879 0.00024 0.00000 -0.00143 -0.00143 1.93736 A10 1.88555 -0.00043 0.00000 0.00258 0.00258 1.88813 A11 1.86578 0.00045 0.00000 -0.00254 -0.00254 1.86324 A12 1.87546 0.00001 0.00000 0.00008 0.00008 1.87554 D1 2.88851 0.00144 0.00000 0.00000 0.00000 2.88852 D2 -1.28374 0.00070 0.00000 0.00418 0.00418 -1.27956 D3 0.81026 0.00071 0.00000 0.00419 0.00419 0.81445 D4 -1.28373 0.00070 0.00000 0.00418 0.00418 -1.27955 D5 0.82719 -0.00003 0.00000 0.00836 0.00837 0.83556 D6 2.92120 -0.00002 0.00000 0.00837 0.00837 2.92957 D7 0.81026 0.00071 0.00000 0.00419 0.00419 0.81445 D8 2.92119 -0.00002 0.00000 0.00837 0.00837 2.92956 D9 -1.26799 -0.00001 0.00000 0.00838 0.00838 -1.25961 Item Value Threshold Converged? Maximum Force 0.000118 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.006615 0.001800 NO RMS Displacement 0.002945 0.001200 NO Predicted change in Energy=-2.594109D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.318273 -1.010482 0.833119 2 6 0 0.003283 -0.001004 1.099888 3 6 0 1.424300 0.001001 1.667917 4 1 0 1.841140 1.010481 1.696310 5 1 0 -0.717773 0.409900 1.809794 6 1 0 -0.055114 0.599490 0.188472 7 1 0 1.457323 -0.409896 2.679255 8 1 0 2.094875 -0.599489 1.047897 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092525 0.000000 3 C 2.180951 1.530343 0.000000 4 H 3.080983 2.180948 1.092525 0.000000 5 H 1.769457 1.092122 2.185361 2.630896 0.000000 6 H 1.754090 1.093016 2.176147 2.457289 1.761745 7 H 2.630905 2.185365 1.092122 1.769454 2.481748 8 H 2.457301 2.176153 1.093016 1.754088 3.083884 6 7 8 6 H 0.000000 7 H 3.083882 0.000000 8 H 2.607416 1.761745 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7771889 19.9245798 19.9135287 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1867660147 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000502 -0.000105 0.001257 Rot= 1.000000 0.000009 0.000000 -0.000022 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8578352782 A.U. after 6 cycles NFock= 6 Conv=0.34D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000785792 -0.000268342 0.001962926 2 6 0.000785953 0.000406045 -0.001963106 3 6 0.000783852 -0.000406040 -0.001964018 4 1 -0.000783802 0.000268345 0.001963633 5 1 -0.000000416 0.000000138 -0.000000712 6 1 -0.000000953 0.000000371 0.000000641 7 1 0.000000936 -0.000000176 -0.000000319 8 1 0.000000222 -0.000000341 0.000000955 ------------------------------------------------------------------- Cartesian Forces: Max 0.001964018 RMS 0.000874591 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001684113 RMS 0.000496370 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 332 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.59D-06 DEPred=-2.59D-06 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 1.96D-02 DXNew= 5.0454D-01 5.8810D-02 Trust test= 9.98D-01 RLast= 1.96D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01332 0.05284 0.05353 0.05429 0.15954 Eigenvalues --- 0.16000 0.16000 0.16000 0.16065 0.16541 Eigenvalues --- 0.28277 0.34629 0.34636 0.34636 0.34636 Eigenvalues --- 0.34638 0.354521000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.33203710D-02 Quartic linear search produced a step of 0.00046. Iteration 1 RMS(Cart)= 0.00000824 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06457 -0.00000 0.00000 -0.00000 -0.00000 2.06457 R2 2.89193 0.00000 -0.00000 0.00000 0.00000 2.89193 R3 2.06381 -0.00000 0.00000 -0.00000 -0.00000 2.06381 R4 2.06550 -0.00000 -0.00000 -0.00000 -0.00000 2.06550 R5 2.06457 -0.00000 0.00000 -0.00000 -0.00000 2.06457 R6 2.06381 -0.00000 0.00000 -0.00000 -0.00000 2.06381 R7 2.06550 -0.00000 -0.00000 -0.00000 -0.00000 2.06550 A1 1.94458 -0.00000 -0.00000 0.00002 0.00002 1.94460 A2 1.88814 -0.00055 0.00000 -0.00000 -0.00000 1.88813 A3 1.86324 0.00057 -0.00000 -0.00000 -0.00000 1.86324 A4 1.95121 -0.00030 0.00000 0.00000 0.00000 1.95121 A5 1.93735 0.00030 -0.00000 0.00000 -0.00000 1.93735 A6 1.87554 0.00000 0.00000 -0.00001 -0.00001 1.87552 A7 1.94458 -0.00000 -0.00000 0.00002 0.00002 1.94459 A8 1.95121 -0.00030 0.00000 0.00000 0.00000 1.95121 A9 1.93736 0.00030 -0.00000 0.00000 -0.00000 1.93736 A10 1.88813 -0.00055 0.00000 -0.00000 -0.00000 1.88813 A11 1.86324 0.00057 -0.00000 -0.00000 -0.00000 1.86324 A12 1.87554 0.00000 0.00000 -0.00001 -0.00001 1.87552 D1 2.88852 0.00168 0.00000 0.00000 0.00000 2.88852 D2 -1.27956 0.00076 0.00000 0.00001 0.00001 -1.27955 D3 0.81445 0.00077 0.00000 -0.00001 -0.00000 0.81445 D4 -1.27955 0.00076 0.00000 0.00001 0.00001 -1.27954 D5 0.83556 -0.00017 0.00000 0.00002 0.00002 0.83558 D6 2.92957 -0.00016 0.00000 0.00000 0.00001 2.92958 D7 0.81445 0.00077 0.00000 -0.00001 -0.00000 0.81445 D8 2.92956 -0.00016 0.00000 0.00000 0.00001 2.92957 D9 -1.25961 -0.00015 0.00000 -0.00001 -0.00001 -1.25962 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000022 0.001800 YES RMS Displacement 0.000008 0.001200 YES Predicted change in Energy=-5.156588D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0925 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5303 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0921 -DE/DX = 0.0 ! ! R4 R(2,6) 1.093 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0925 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0921 -DE/DX = 0.0 ! ! R7 R(3,8) 1.093 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.4163 -DE/DX = 0.0 ! ! A2 A(1,2,5) 108.1823 -DE/DX = -0.0006 ! ! A3 A(1,2,6) 106.756 -DE/DX = 0.0006 ! ! A4 A(3,2,5) 111.7959 -DE/DX = -0.0003 ! ! A5 A(3,2,6) 111.0019 -DE/DX = 0.0003 ! ! A6 A(5,2,6) 107.4603 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.4161 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.7962 -DE/DX = -0.0003 ! ! A9 A(2,3,8) 111.0025 -DE/DX = 0.0003 ! ! A10 A(4,3,7) 108.182 -DE/DX = -0.0006 ! ! A11 A(4,3,8) 106.7558 -DE/DX = 0.0006 ! ! A12 A(7,3,8) 107.4603 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 165.4998 -DE/DX = 0.0017 ! ! D2 D(1,2,3,7) -73.3132 -DE/DX = 0.0008 ! ! D3 D(1,2,3,8) 46.6647 -DE/DX = 0.0008 ! ! D4 D(5,2,3,4) -73.3129 -DE/DX = 0.0008 ! ! D5 D(5,2,3,7) 47.8741 -DE/DX = -0.0002 ! ! D6 D(5,2,3,8) 167.852 -DE/DX = -0.0002 ! ! D7 D(6,2,3,4) 46.6646 -DE/DX = 0.0008 ! ! D8 D(6,2,3,7) 167.8515 -DE/DX = -0.0002 ! ! D9 D(6,2,3,8) -72.1705 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00085557 RMS(Int)= 0.00126599 Iteration 2 RMS(Cart)= 0.00000105 RMS(Int)= 0.00126599 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126599 Iteration 1 RMS(Cart)= 0.00050373 RMS(Int)= 0.00074534 Iteration 2 RMS(Cart)= 0.00029665 RMS(Int)= 0.00083067 Iteration 3 RMS(Cart)= 0.00017469 RMS(Int)= 0.00094608 Iteration 4 RMS(Cart)= 0.00010288 RMS(Int)= 0.00102929 Iteration 5 RMS(Cart)= 0.00006058 RMS(Int)= 0.00108230 Iteration 6 RMS(Cart)= 0.00003568 RMS(Int)= 0.00111470 Iteration 7 RMS(Cart)= 0.00002101 RMS(Int)= 0.00113414 Iteration 8 RMS(Cart)= 0.00001237 RMS(Int)= 0.00114571 Iteration 9 RMS(Cart)= 0.00000729 RMS(Int)= 0.00115257 Iteration 10 RMS(Cart)= 0.00000429 RMS(Int)= 0.00115662 Iteration 11 RMS(Cart)= 0.00000253 RMS(Int)= 0.00115901 Iteration 12 RMS(Cart)= 0.00000149 RMS(Int)= 0.00116042 Iteration 13 RMS(Cart)= 0.00000088 RMS(Int)= 0.00116125 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.319531 -1.010819 0.835772 2 6 0 0.003829 -0.000861 1.098521 3 6 0 1.424847 0.000859 1.666551 4 1 0 1.840222 1.010818 1.699099 5 1 0 -0.715969 0.409986 1.809735 6 1 0 -0.056222 0.599672 0.187238 7 1 0 1.456057 -0.409983 2.677969 8 1 0 2.096528 -0.599671 1.047767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092526 0.000000 3 C 2.180949 1.530345 0.000000 4 H 3.081701 2.180947 1.092526 0.000000 5 H 1.767613 1.092122 2.184258 2.628184 0.000000 6 H 1.756021 1.093016 2.177271 2.459931 1.761744 7 H 2.628194 2.184262 1.092122 1.767609 2.478684 8 H 2.459944 2.177278 1.093016 1.756018 3.083852 6 7 8 6 H 0.000000 7 H 3.083849 0.000000 8 H 2.610223 1.761744 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7759652 19.9230177 19.9149601 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1866347208 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000574 0.000133 -0.001435 Rot= 1.000000 -0.000011 0.000000 0.000028 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8578679144 A.U. after 6 cycles NFock= 6 Conv=0.29D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000653763 -0.000222182 0.001649915 2 6 0.000649276 0.000337054 -0.001593216 3 6 0.000627922 -0.000337069 -0.001601798 4 1 -0.000663688 0.000222207 0.001645853 5 1 -0.000013726 0.000168392 -0.000012457 6 1 0.000039042 -0.000170843 -0.000035681 7 1 0.000018647 -0.000168433 0.000000319 8 1 -0.000003711 0.000170875 -0.000052936 ------------------------------------------------------------------- Cartesian Forces: Max 0.001649915 RMS 0.000726471 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001391584 RMS 0.000413934 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 333 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01332 0.05301 0.05353 0.05413 0.15957 Eigenvalues --- 0.16000 0.16000 0.16000 0.16065 0.16540 Eigenvalues --- 0.28277 0.34629 0.34636 0.34636 0.34636 Eigenvalues --- 0.34638 0.354521000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.15133782D-06 EMin= 1.33217335D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00293656 RMS(Int)= 0.00000688 Iteration 2 RMS(Cart)= 0.00000621 RMS(Int)= 0.00000134 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000134 Iteration 1 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000074 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06457 0.00000 0.00000 0.00002 0.00002 2.06459 R2 2.89193 -0.00002 0.00000 -0.00020 -0.00020 2.89173 R3 2.06381 0.00006 0.00000 0.00004 0.00004 2.06385 R4 2.06550 -0.00007 0.00000 -0.00001 -0.00001 2.06549 R5 2.06457 0.00000 0.00000 0.00002 0.00002 2.06459 R6 2.06381 0.00006 0.00000 0.00004 0.00004 2.06385 R7 2.06550 -0.00007 0.00000 -0.00001 -0.00001 2.06549 A1 1.94458 -0.00001 0.00000 -0.00006 -0.00006 1.94451 A2 1.88526 -0.00042 0.00000 0.00258 0.00257 1.88784 A3 1.86621 0.00044 0.00000 -0.00253 -0.00254 1.86367 A4 1.94965 -0.00024 0.00000 0.00131 0.00131 1.95096 A5 1.93891 0.00024 0.00000 -0.00142 -0.00142 1.93749 A6 1.87554 0.00001 0.00000 0.00007 0.00008 1.87561 A7 1.94457 -0.00001 0.00000 -0.00006 -0.00006 1.94451 A8 1.94966 -0.00024 0.00000 0.00131 0.00131 1.95096 A9 1.93892 0.00024 0.00000 -0.00142 -0.00142 1.93750 A10 1.88525 -0.00042 0.00000 0.00258 0.00257 1.88783 A11 1.86620 0.00044 0.00000 -0.00253 -0.00254 1.86367 A12 1.87553 0.00001 0.00000 0.00007 0.00008 1.87561 D1 2.89724 0.00139 0.00000 0.00000 0.00000 2.89724 D2 -1.27561 0.00068 0.00000 0.00417 0.00417 -1.27144 D3 0.81841 0.00069 0.00000 0.00418 0.00418 0.82259 D4 -1.27561 0.00068 0.00000 0.00417 0.00417 -1.27144 D5 0.83472 -0.00003 0.00000 0.00834 0.00834 0.84306 D6 2.92875 -0.00002 0.00000 0.00835 0.00835 2.93710 D7 0.81841 0.00069 0.00000 0.00418 0.00418 0.82259 D8 2.92874 -0.00002 0.00000 0.00835 0.00835 2.93709 D9 -1.26042 -0.00001 0.00000 0.00836 0.00835 -1.25206 Item Value Threshold Converged? Maximum Force 0.000117 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.006594 0.001800 NO RMS Displacement 0.002937 0.001200 NO Predicted change in Energy=-2.584054D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.319766 -1.011018 0.837059 2 6 0 0.003401 -0.000970 1.099735 3 6 0 1.424320 0.000967 1.667725 4 1 0 1.839505 1.011018 1.700194 5 1 0 -0.716882 0.413475 1.808398 6 1 0 -0.054280 0.596387 0.186220 7 1 0 1.457639 -0.413472 2.677629 8 1 0 2.095823 -0.596386 1.045691 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092535 0.000000 3 C 2.180816 1.530238 0.000000 4 H 3.081572 2.180813 1.092535 0.000000 5 H 1.769289 1.092143 2.185108 2.627523 0.000000 6 H 1.754374 1.093011 2.176153 2.459768 1.761806 7 H 2.627533 2.185112 1.092143 1.769286 2.483535 8 H 2.459780 2.176159 1.093011 1.754371 3.084291 6 7 8 6 H 0.000000 7 H 3.084288 0.000000 8 H 2.604676 1.761806 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7720260 19.9267963 19.9164343 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1879930669 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000501 -0.000101 0.001254 Rot= 1.000000 0.000008 0.000000 -0.000021 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8578704943 A.U. after 6 cycles NFock= 6 Conv=0.34D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000763071 -0.000251477 0.001906128 2 6 0.000763204 0.000380451 -0.001906311 3 6 0.000761183 -0.000380446 -0.001907192 4 1 -0.000761114 0.000251481 0.001906834 5 1 -0.000000404 0.000000126 -0.000000699 6 1 -0.000000936 0.000000358 0.000000631 7 1 0.000000919 -0.000000173 -0.000000321 8 1 0.000000218 -0.000000319 0.000000930 ------------------------------------------------------------------- Cartesian Forces: Max 0.001907192 RMS 0.000848532 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001634475 RMS 0.000481752 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 333 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.58D-06 DEPred=-2.58D-06 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 1.95D-02 DXNew= 5.0454D-01 5.8644D-02 Trust test= 9.98D-01 RLast= 1.95D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01334 0.05287 0.05353 0.05427 0.15955 Eigenvalues --- 0.16000 0.16000 0.16000 0.16065 0.16541 Eigenvalues --- 0.28278 0.34629 0.34636 0.34636 0.34636 Eigenvalues --- 0.34638 0.354511000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.33447217D-02 Quartic linear search produced a step of 0.00047. Iteration 1 RMS(Cart)= 0.00000804 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06459 -0.00000 0.00000 -0.00000 -0.00000 2.06459 R2 2.89173 0.00000 -0.00000 0.00000 0.00000 2.89173 R3 2.06385 -0.00000 0.00000 -0.00000 -0.00000 2.06385 R4 2.06549 -0.00000 -0.00000 -0.00000 -0.00000 2.06549 R5 2.06459 -0.00000 0.00000 -0.00000 -0.00000 2.06459 R6 2.06385 -0.00000 0.00000 -0.00000 -0.00000 2.06385 R7 2.06549 -0.00000 -0.00000 -0.00000 -0.00000 2.06549 A1 1.94451 -0.00000 -0.00000 0.00002 0.00002 1.94453 A2 1.88784 -0.00054 0.00000 -0.00000 -0.00000 1.88783 A3 1.86367 0.00056 -0.00000 -0.00000 -0.00000 1.86367 A4 1.95096 -0.00029 0.00000 0.00000 0.00000 1.95096 A5 1.93749 0.00029 -0.00000 0.00000 -0.00000 1.93749 A6 1.87561 0.00000 0.00000 -0.00001 -0.00001 1.87560 A7 1.94451 -0.00000 -0.00000 0.00002 0.00002 1.94452 A8 1.95096 -0.00029 0.00000 0.00000 0.00000 1.95097 A9 1.93750 0.00029 -0.00000 0.00000 -0.00000 1.93750 A10 1.88783 -0.00054 0.00000 -0.00000 -0.00000 1.88783 A11 1.86367 0.00056 -0.00000 -0.00000 -0.00000 1.86366 A12 1.87561 0.00000 0.00000 -0.00001 -0.00001 1.87560 D1 2.89724 0.00163 0.00000 0.00000 0.00000 2.89724 D2 -1.27144 0.00074 0.00000 0.00001 0.00001 -1.27143 D3 0.82259 0.00074 0.00000 -0.00001 -0.00000 0.82259 D4 -1.27144 0.00074 0.00000 0.00001 0.00001 -1.27142 D5 0.84306 -0.00016 0.00000 0.00002 0.00002 0.84308 D6 2.93710 -0.00015 0.00000 0.00000 0.00001 2.93710 D7 0.82259 0.00074 0.00000 -0.00001 -0.00000 0.82259 D8 2.93709 -0.00015 0.00000 0.00000 0.00001 2.93710 D9 -1.25206 -0.00015 0.00000 -0.00001 -0.00001 -1.25207 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000021 0.001800 YES RMS Displacement 0.000008 0.001200 YES Predicted change in Energy=-5.009153D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0925 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5302 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0921 -DE/DX = 0.0 ! ! R4 R(2,6) 1.093 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0925 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0921 -DE/DX = 0.0 ! ! R7 R(3,8) 1.093 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.4123 -DE/DX = 0.0 ! ! A2 A(1,2,5) 108.165 -DE/DX = -0.0005 ! ! A3 A(1,2,6) 106.7806 -DE/DX = 0.0006 ! ! A4 A(3,2,5) 111.7817 -DE/DX = -0.0003 ! ! A5 A(3,2,6) 111.0101 -DE/DX = 0.0003 ! ! A6 A(5,2,6) 107.4646 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.4121 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.782 -DE/DX = -0.0003 ! ! A9 A(2,3,8) 111.0106 -DE/DX = 0.0003 ! ! A10 A(4,3,7) 108.1647 -DE/DX = -0.0005 ! ! A11 A(4,3,8) 106.7803 -DE/DX = 0.0006 ! ! A12 A(7,3,8) 107.4645 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 165.9998 -DE/DX = 0.0016 ! ! D2 D(1,2,3,7) -72.8483 -DE/DX = 0.0007 ! ! D3 D(1,2,3,8) 47.1311 -DE/DX = 0.0007 ! ! D4 D(5,2,3,4) -72.8479 -DE/DX = 0.0007 ! ! D5 D(5,2,3,7) 48.304 -DE/DX = -0.0002 ! ! D6 D(5,2,3,8) 168.2833 -DE/DX = -0.0002 ! ! D7 D(6,2,3,4) 47.131 -DE/DX = 0.0007 ! ! D8 D(6,2,3,7) 168.2829 -DE/DX = -0.0002 ! ! D9 D(6,2,3,8) -71.7378 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00085573 RMS(Int)= 0.00126601 Iteration 2 RMS(Cart)= 0.00000105 RMS(Int)= 0.00126601 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126601 Iteration 1 RMS(Cart)= 0.00050384 RMS(Int)= 0.00074538 Iteration 2 RMS(Cart)= 0.00029672 RMS(Int)= 0.00083072 Iteration 3 RMS(Cart)= 0.00017475 RMS(Int)= 0.00094613 Iteration 4 RMS(Cart)= 0.00010291 RMS(Int)= 0.00102936 Iteration 5 RMS(Cart)= 0.00006061 RMS(Int)= 0.00108238 Iteration 6 RMS(Cart)= 0.00003569 RMS(Int)= 0.00111478 Iteration 7 RMS(Cart)= 0.00002102 RMS(Int)= 0.00113423 Iteration 8 RMS(Cart)= 0.00001238 RMS(Int)= 0.00114580 Iteration 9 RMS(Cart)= 0.00000729 RMS(Int)= 0.00115266 Iteration 10 RMS(Cart)= 0.00000429 RMS(Int)= 0.00115671 Iteration 11 RMS(Cart)= 0.00000253 RMS(Int)= 0.00115910 Iteration 12 RMS(Cart)= 0.00000149 RMS(Int)= 0.00116051 Iteration 13 RMS(Cart)= 0.00000088 RMS(Int)= 0.00116134 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.321018 -1.011344 0.839716 2 6 0 0.003947 -0.000833 1.098367 3 6 0 1.424868 0.000830 1.666358 4 1 0 1.838581 1.011343 1.702982 5 1 0 -0.715079 0.413557 1.808338 6 1 0 -0.055391 0.596565 0.184985 7 1 0 1.456375 -0.413554 2.676343 8 1 0 2.097479 -0.596563 1.045562 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092536 0.000000 3 C 2.180815 1.530240 0.000000 4 H 3.082265 2.180812 1.092536 0.000000 5 H 1.767443 1.092142 2.184005 2.624810 0.000000 6 H 1.756303 1.093011 2.177277 2.462415 1.761804 7 H 2.624820 2.184009 1.092143 1.767439 2.480476 8 H 2.462427 2.177283 1.093011 1.756301 3.084259 6 7 8 6 H 0.000000 7 H 3.084257 0.000000 8 H 2.607489 1.761804 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7708446 19.9252850 19.9178147 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1878647376 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000574 0.000128 -0.001436 Rot= 1.000000 -0.000011 0.000000 0.000027 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8579020790 A.U. after 6 cycles NFock= 6 Conv=0.29D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000631089 -0.000206910 0.001592767 2 6 0.000626241 0.000313928 -0.001536456 3 6 0.000605484 -0.000313944 -0.001544797 4 1 -0.000640722 0.000206936 0.001588832 5 1 -0.000013467 0.000168441 -0.000013017 6 1 0.000038531 -0.000170824 -0.000034977 7 1 0.000018848 -0.000168493 -0.000000270 8 1 -0.000003826 0.000170864 -0.000052080 ------------------------------------------------------------------- Cartesian Forces: Max 0.001592767 RMS 0.000700595 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001341969 RMS 0.000399452 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 334 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01335 0.05304 0.05353 0.05411 0.15958 Eigenvalues --- 0.16000 0.16000 0.16000 0.16065 0.16540 Eigenvalues --- 0.28278 0.34629 0.34636 0.34636 0.34636 Eigenvalues --- 0.34638 0.354511000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.13240207D-06 EMin= 1.33460418D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00292861 RMS(Int)= 0.00000685 Iteration 2 RMS(Cart)= 0.00000617 RMS(Int)= 0.00000133 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000133 Iteration 1 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000074 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06459 0.00000 0.00000 0.00002 0.00002 2.06461 R2 2.89173 -0.00002 0.00000 -0.00020 -0.00020 2.89154 R3 2.06385 0.00006 0.00000 0.00004 0.00004 2.06389 R4 2.06549 -0.00007 0.00000 -0.00001 -0.00001 2.06548 R5 2.06459 0.00000 0.00000 0.00002 0.00002 2.06461 R6 2.06385 0.00006 0.00000 0.00004 0.00004 2.06389 R7 2.06549 -0.00007 0.00000 -0.00001 -0.00001 2.06548 A1 1.94451 -0.00001 0.00000 -0.00006 -0.00006 1.94444 A2 1.88496 -0.00040 0.00000 0.00257 0.00257 1.88752 A3 1.86664 0.00042 0.00000 -0.00253 -0.00253 1.86411 A4 1.94940 -0.00023 0.00000 0.00131 0.00130 1.95071 A5 1.93906 0.00023 0.00000 -0.00142 -0.00142 1.93764 A6 1.87561 0.00001 0.00000 0.00007 0.00007 1.87568 A7 1.94450 -0.00001 0.00000 -0.00006 -0.00006 1.94444 A8 1.94941 -0.00023 0.00000 0.00131 0.00130 1.95071 A9 1.93907 0.00023 0.00000 -0.00142 -0.00142 1.93765 A10 1.88495 -0.00040 0.00000 0.00257 0.00257 1.88752 A11 1.86663 0.00042 0.00000 -0.00253 -0.00253 1.86410 A12 1.87561 0.00001 0.00000 0.00007 0.00007 1.87568 D1 2.90597 0.00134 0.00000 0.00000 0.00000 2.90597 D2 -1.26750 0.00066 0.00000 0.00416 0.00416 -1.26334 D3 0.82655 0.00067 0.00000 0.00417 0.00417 0.83072 D4 -1.26749 0.00066 0.00000 0.00416 0.00416 -1.26333 D5 0.84223 -0.00002 0.00000 0.00832 0.00832 0.85055 D6 2.93628 -0.00001 0.00000 0.00833 0.00833 2.94460 D7 0.82655 0.00067 0.00000 0.00417 0.00417 0.83072 D8 2.93627 -0.00001 0.00000 0.00833 0.00833 2.94460 D9 -1.25286 -0.00001 0.00000 0.00833 0.00833 -1.24453 Item Value Threshold Converged? Maximum Force 0.000117 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.006573 0.001800 NO RMS Displacement 0.002929 0.001200 NO Predicted change in Energy=-2.574337D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.321261 -1.011536 0.840997 2 6 0 0.003519 -0.000937 1.099578 3 6 0 1.424344 0.000934 1.667530 4 1 0 1.837874 1.011535 1.704078 5 1 0 -0.715985 0.417035 1.806992 6 1 0 -0.053460 0.593283 0.183982 7 1 0 1.457959 -0.417032 2.675992 8 1 0 2.096772 -0.593282 1.043504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092546 0.000000 3 C 2.180685 1.530136 0.000000 4 H 3.082140 2.180682 1.092546 0.000000 5 H 1.769115 1.092163 2.184856 2.624160 0.000000 6 H 1.754660 1.093005 2.176165 2.462269 1.761864 7 H 2.624169 2.184860 1.092164 1.769112 2.485329 8 H 2.462281 2.176172 1.093005 1.754657 3.084681 6 7 8 6 H 0.000000 7 H 3.084678 0.000000 8 H 2.601963 1.761864 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7670217 19.9289398 19.9192509 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1891809659 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000500 -0.000097 0.001250 Rot= 1.000000 0.000008 0.000000 -0.000020 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8579046493 A.U. after 6 cycles NFock= 6 Conv=0.34D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000739892 -0.000235018 0.001848192 2 6 0.000739997 0.000355477 -0.001848378 3 6 0.000738062 -0.000355473 -0.001849225 4 1 -0.000737973 0.000235023 0.001848894 5 1 -0.000000391 0.000000114 -0.000000684 6 1 -0.000000918 0.000000346 0.000000621 7 1 0.000000901 -0.000000171 -0.000000324 8 1 0.000000214 -0.000000298 0.000000904 ------------------------------------------------------------------- Cartesian Forces: Max 0.001849225 RMS 0.000822038 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001583947 RMS 0.000466872 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 334 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.57D-06 DEPred=-2.57D-06 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 1.95D-02 DXNew= 5.0454D-01 5.8483D-02 Trust test= 9.98D-01 RLast= 1.95D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01337 0.05290 0.05354 0.05426 0.15955 Eigenvalues --- 0.16000 0.16000 0.16000 0.16065 0.16541 Eigenvalues --- 0.28279 0.34630 0.34636 0.34636 0.34636 Eigenvalues --- 0.34638 0.354501000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.33683839D-02 Quartic linear search produced a step of 0.00048. Iteration 1 RMS(Cart)= 0.00000784 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06461 -0.00000 0.00000 -0.00000 -0.00000 2.06461 R2 2.89154 0.00000 -0.00000 0.00000 0.00000 2.89154 R3 2.06389 -0.00000 0.00000 -0.00000 -0.00000 2.06389 R4 2.06548 -0.00000 -0.00000 -0.00000 -0.00000 2.06548 R5 2.06461 -0.00000 0.00000 -0.00000 -0.00000 2.06461 R6 2.06389 -0.00000 0.00000 -0.00000 -0.00000 2.06389 R7 2.06548 -0.00000 -0.00000 -0.00000 -0.00000 2.06548 A1 1.94444 -0.00000 -0.00000 0.00002 0.00002 1.94446 A2 1.88752 -0.00052 0.00000 -0.00000 -0.00000 1.88752 A3 1.86411 0.00054 -0.00000 -0.00000 -0.00000 1.86410 A4 1.95071 -0.00028 0.00000 0.00000 0.00000 1.95071 A5 1.93764 0.00028 -0.00000 0.00000 -0.00000 1.93764 A6 1.87568 0.00000 0.00000 -0.00001 -0.00001 1.87567 A7 1.94444 -0.00000 -0.00000 0.00002 0.00002 1.94445 A8 1.95071 -0.00028 0.00000 0.00000 0.00000 1.95071 A9 1.93765 0.00028 -0.00000 0.00000 -0.00000 1.93765 A10 1.88752 -0.00052 0.00000 -0.00000 -0.00000 1.88752 A11 1.86410 0.00054 -0.00000 -0.00000 -0.00000 1.86410 A12 1.87568 0.00000 0.00000 -0.00001 -0.00001 1.87567 D1 2.90597 0.00158 0.00000 0.00000 0.00000 2.90597 D2 -1.26334 0.00071 0.00000 0.00001 0.00001 -1.26333 D3 0.83072 0.00072 0.00000 -0.00001 -0.00000 0.83072 D4 -1.26333 0.00071 0.00000 0.00001 0.00001 -1.26332 D5 0.85055 -0.00016 0.00000 0.00002 0.00002 0.85057 D6 2.94460 -0.00015 0.00000 0.00000 0.00001 2.94461 D7 0.83072 0.00072 0.00000 -0.00001 -0.00000 0.83071 D8 2.94460 -0.00015 0.00000 0.00000 0.00001 2.94460 D9 -1.24453 -0.00014 0.00000 -0.00001 -0.00001 -1.24454 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000020 0.001800 YES RMS Displacement 0.000008 0.001200 YES Predicted change in Energy=-4.858699D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0925 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5301 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0922 -DE/DX = 0.0 ! ! R4 R(2,6) 1.093 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0925 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0922 -DE/DX = 0.0 ! ! R7 R(3,8) 1.093 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.4084 -DE/DX = 0.0 ! ! A2 A(1,2,5) 108.1472 -DE/DX = -0.0005 ! ! A3 A(1,2,6) 106.8054 -DE/DX = 0.0005 ! ! A4 A(3,2,5) 111.7673 -DE/DX = -0.0003 ! ! A5 A(3,2,6) 111.0187 -DE/DX = 0.0003 ! ! A6 A(5,2,6) 107.4687 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.4081 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.7676 -DE/DX = -0.0003 ! ! A9 A(2,3,8) 111.0192 -DE/DX = 0.0003 ! ! A10 A(4,3,7) 108.1469 -DE/DX = -0.0005 ! ! A11 A(4,3,8) 106.8052 -DE/DX = 0.0005 ! ! A12 A(7,3,8) 107.4686 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 166.4998 -DE/DX = 0.0016 ! ! D2 D(1,2,3,7) -72.3839 -DE/DX = 0.0007 ! ! D3 D(1,2,3,8) 47.5968 -DE/DX = 0.0007 ! ! D4 D(5,2,3,4) -72.3836 -DE/DX = 0.0007 ! ! D5 D(5,2,3,7) 48.7327 -DE/DX = -0.0002 ! ! D6 D(5,2,3,8) 168.7134 -DE/DX = -0.0001 ! ! D7 D(6,2,3,4) 47.5967 -DE/DX = 0.0007 ! ! D8 D(6,2,3,7) 168.7129 -DE/DX = -0.0001 ! ! D9 D(6,2,3,8) -71.3064 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00085588 RMS(Int)= 0.00126604 Iteration 2 RMS(Cart)= 0.00000104 RMS(Int)= 0.00126604 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126604 Iteration 1 RMS(Cart)= 0.00050395 RMS(Int)= 0.00074542 Iteration 2 RMS(Cart)= 0.00029680 RMS(Int)= 0.00083076 Iteration 3 RMS(Cart)= 0.00017479 RMS(Int)= 0.00094618 Iteration 4 RMS(Cart)= 0.00010294 RMS(Int)= 0.00102942 Iteration 5 RMS(Cart)= 0.00006063 RMS(Int)= 0.00108245 Iteration 6 RMS(Cart)= 0.00003571 RMS(Int)= 0.00111486 Iteration 7 RMS(Cart)= 0.00002103 RMS(Int)= 0.00113431 Iteration 8 RMS(Cart)= 0.00001238 RMS(Int)= 0.00114589 Iteration 9 RMS(Cart)= 0.00000729 RMS(Int)= 0.00115275 Iteration 10 RMS(Cart)= 0.00000430 RMS(Int)= 0.00115680 Iteration 11 RMS(Cart)= 0.00000253 RMS(Int)= 0.00115919 Iteration 12 RMS(Cart)= 0.00000149 RMS(Int)= 0.00116061 Iteration 13 RMS(Cart)= 0.00000088 RMS(Int)= 0.00116144 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.322508 -1.011849 0.843658 2 6 0 0.004065 -0.000804 1.098209 3 6 0 1.424892 0.000802 1.666162 4 1 0 1.836943 1.011848 1.706865 5 1 0 -0.714184 0.417112 1.806930 6 1 0 -0.054575 0.593456 0.182745 7 1 0 1.456697 -0.417109 2.674706 8 1 0 2.098433 -0.593454 1.043376 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092546 0.000000 3 C 2.180684 1.530138 0.000000 4 H 3.082808 2.180681 1.092546 0.000000 5 H 1.767267 1.092163 2.183752 2.621444 0.000000 6 H 1.756588 1.093005 2.177289 2.464921 1.761862 7 H 2.621454 2.183756 1.092164 1.767264 2.482273 8 H 2.464933 2.177296 1.093005 1.756585 3.084651 6 7 8 6 H 0.000000 7 H 3.084648 0.000000 8 H 2.604781 1.761863 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7658834 19.9274794 19.9205803 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1890556754 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000574 0.000123 -0.001436 Rot= 1.000000 -0.000010 0.000000 0.000026 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8579351635 A.U. after 6 cycles NFock= 6 Conv=0.29D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000607966 -0.000192049 0.001534488 2 6 0.000602743 0.000291419 -0.001478562 3 6 0.000582600 -0.000291433 -0.001486656 4 1 -0.000617302 0.000192077 0.001530681 5 1 -0.000013212 0.000168493 -0.000013582 6 1 0.000038026 -0.000170803 -0.000034278 7 1 0.000019054 -0.000168554 -0.000000860 8 1 -0.000003942 0.000170850 -0.000051231 ------------------------------------------------------------------- Cartesian Forces: Max 0.001534488 RMS 0.000674293 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001291462 RMS 0.000384719 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 335 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01337 0.05307 0.05354 0.05410 0.15958 Eigenvalues --- 0.16000 0.16000 0.16000 0.16065 0.16540 Eigenvalues --- 0.28279 0.34630 0.34636 0.34636 0.34636 Eigenvalues --- 0.34638 0.354501000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.11415729D-06 EMin= 1.33696609D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00292093 RMS(Int)= 0.00000681 Iteration 2 RMS(Cart)= 0.00000614 RMS(Int)= 0.00000132 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000132 Iteration 1 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000075 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06461 0.00000 0.00000 0.00002 0.00002 2.06463 R2 2.89154 -0.00002 0.00000 -0.00019 -0.00019 2.89135 R3 2.06389 0.00006 0.00000 0.00004 0.00004 2.06393 R4 2.06548 -0.00007 0.00000 -0.00001 -0.00001 2.06547 R5 2.06461 0.00000 0.00000 0.00002 0.00002 2.06463 R6 2.06389 0.00006 0.00000 0.00004 0.00004 2.06393 R7 2.06548 -0.00007 0.00000 -0.00001 -0.00001 2.06547 A1 1.94444 -0.00001 0.00000 -0.00006 -0.00006 1.94438 A2 1.88464 -0.00039 0.00000 0.00256 0.00256 1.88720 A3 1.86707 0.00040 0.00000 -0.00252 -0.00252 1.86454 A4 1.94915 -0.00022 0.00000 0.00130 0.00130 1.95045 A5 1.93921 0.00022 0.00000 -0.00141 -0.00141 1.93780 A6 1.87568 0.00001 0.00000 0.00007 0.00007 1.87575 A7 1.94443 -0.00001 0.00000 -0.00006 -0.00006 1.94437 A8 1.94916 -0.00022 0.00000 0.00130 0.00130 1.95046 A9 1.93922 0.00022 0.00000 -0.00141 -0.00141 1.93781 A10 1.88464 -0.00039 0.00000 0.00256 0.00256 1.88720 A11 1.86706 0.00040 0.00000 -0.00252 -0.00252 1.86454 A12 1.87568 0.00001 0.00000 0.00007 0.00007 1.87575 D1 2.91469 0.00129 0.00000 0.00000 0.00000 2.91470 D2 -1.25939 0.00064 0.00000 0.00415 0.00415 -1.25524 D3 0.83468 0.00065 0.00000 0.00416 0.00416 0.83884 D4 -1.25939 0.00064 0.00000 0.00415 0.00415 -1.25524 D5 0.84971 -0.00002 0.00000 0.00829 0.00830 0.85801 D6 2.94378 -0.00001 0.00000 0.00830 0.00830 2.95209 D7 0.83468 0.00065 0.00000 0.00416 0.00416 0.83883 D8 2.94378 -0.00001 0.00000 0.00830 0.00830 2.95208 D9 -1.24533 -0.00000 0.00000 0.00831 0.00831 -1.23703 Item Value Threshold Converged? Maximum Force 0.000117 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.006552 0.001800 NO RMS Displacement 0.002921 0.001200 NO Predicted change in Energy=-2.564961D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.322758 -1.012034 0.844934 2 6 0 0.003637 -0.000904 1.099416 3 6 0 1.424370 0.000902 1.667331 4 1 0 1.836245 1.012033 1.707961 5 1 0 -0.715083 0.420579 1.805575 6 1 0 -0.052654 0.590178 0.181756 7 1 0 1.458282 -0.420576 2.674344 8 1 0 2.097722 -0.590176 1.041336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092555 0.000000 3 C 2.180558 1.530038 0.000000 4 H 3.082687 2.180556 1.092556 0.000000 5 H 1.768935 1.092184 2.184605 2.620805 0.000000 6 H 1.754948 1.092999 2.176185 2.464793 1.761920 7 H 2.620815 2.184609 1.092185 1.768932 2.487130 8 H 2.464805 2.176192 1.092999 1.754946 3.085055 6 7 8 6 H 0.000000 7 H 3.085052 0.000000 8 H 2.599276 1.761920 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7621783 19.9310098 19.9219771 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1903292726 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000498 -0.000093 0.001247 Rot= 1.000000 0.000008 0.000000 -0.000019 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8579377246 A.U. after 6 cycles NFock= 6 Conv=0.34D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000716271 -0.000218986 0.001789156 2 6 0.000716346 0.000331155 -0.001789345 3 6 0.000714504 -0.000331152 -0.001790156 4 1 -0.000714393 0.000218991 0.001789851 5 1 -0.000000378 0.000000104 -0.000000670 6 1 -0.000000899 0.000000333 0.000000610 7 1 0.000000883 -0.000000168 -0.000000326 8 1 0.000000209 -0.000000278 0.000000879 ------------------------------------------------------------------- Cartesian Forces: Max 0.001790156 RMS 0.000795125 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001532560 RMS 0.000451737 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 335 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.56D-06 DEPred=-2.56D-06 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 1.94D-02 DXNew= 5.0454D-01 5.8328D-02 Trust test= 9.98D-01 RLast= 1.94D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01339 0.05293 0.05354 0.05424 0.15956 Eigenvalues --- 0.16000 0.16000 0.16000 0.16065 0.16541 Eigenvalues --- 0.28280 0.34630 0.34636 0.34636 0.34636 Eigenvalues --- 0.34638 0.354491000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.33913390D-02 Quartic linear search produced a step of 0.00049. Iteration 1 RMS(Cart)= 0.00000765 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06463 -0.00000 0.00000 -0.00000 -0.00000 2.06463 R2 2.89135 0.00000 -0.00000 0.00000 0.00000 2.89136 R3 2.06393 -0.00000 0.00000 -0.00000 -0.00000 2.06393 R4 2.06547 -0.00000 -0.00000 -0.00000 -0.00000 2.06547 R5 2.06463 -0.00000 0.00000 -0.00000 -0.00000 2.06463 R6 2.06393 -0.00000 0.00000 -0.00000 -0.00000 2.06393 R7 2.06547 -0.00000 -0.00000 -0.00000 -0.00000 2.06547 A1 1.94438 -0.00000 -0.00000 0.00002 0.00002 1.94439 A2 1.88720 -0.00051 0.00000 -0.00000 -0.00000 1.88720 A3 1.86454 0.00052 -0.00000 -0.00000 -0.00000 1.86454 A4 1.95045 -0.00027 0.00000 0.00000 0.00000 1.95046 A5 1.93780 0.00028 -0.00000 0.00000 -0.00000 1.93780 A6 1.87575 0.00000 0.00000 -0.00001 -0.00001 1.87574 A7 1.94437 -0.00000 -0.00000 0.00002 0.00002 1.94439 A8 1.95046 -0.00027 0.00000 0.00000 0.00000 1.95046 A9 1.93781 0.00028 -0.00000 0.00000 -0.00000 1.93781 A10 1.88720 -0.00051 0.00000 -0.00000 -0.00000 1.88720 A11 1.86454 0.00052 -0.00000 -0.00000 -0.00000 1.86454 A12 1.87575 0.00000 0.00000 -0.00001 -0.00001 1.87574 D1 2.91470 0.00153 0.00000 0.00000 0.00000 2.91470 D2 -1.25524 0.00069 0.00000 0.00001 0.00001 -1.25523 D3 0.83884 0.00070 0.00000 -0.00001 -0.00000 0.83883 D4 -1.25524 0.00069 0.00000 0.00001 0.00001 -1.25523 D5 0.85801 -0.00015 0.00000 0.00002 0.00002 0.85803 D6 2.95209 -0.00015 0.00000 0.00000 0.00001 2.95209 D7 0.83883 0.00070 0.00000 -0.00001 -0.00000 0.83883 D8 2.95208 -0.00015 0.00000 0.00000 0.00001 2.95208 D9 -1.23703 -0.00014 0.00000 -0.00001 -0.00001 -1.23703 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000020 0.001800 YES RMS Displacement 0.000008 0.001200 YES Predicted change in Energy=-4.705313D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0926 -DE/DX = 0.0 ! ! R2 R(2,3) 1.53 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0922 -DE/DX = 0.0 ! ! R4 R(2,6) 1.093 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0926 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0922 -DE/DX = 0.0 ! ! R7 R(3,8) 1.093 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.4046 -DE/DX = 0.0 ! ! A2 A(1,2,5) 108.1289 -DE/DX = -0.0005 ! ! A3 A(1,2,6) 106.8305 -DE/DX = 0.0005 ! ! A4 A(3,2,5) 111.7528 -DE/DX = -0.0003 ! ! A5 A(3,2,6) 111.0276 -DE/DX = 0.0003 ! ! A6 A(5,2,6) 107.4726 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.4043 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.7531 -DE/DX = -0.0003 ! ! A9 A(2,3,8) 111.0281 -DE/DX = 0.0003 ! ! A10 A(4,3,7) 108.1286 -DE/DX = -0.0005 ! ! A11 A(4,3,8) 106.8303 -DE/DX = 0.0005 ! ! A12 A(7,3,8) 107.4726 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 166.9998 -DE/DX = 0.0015 ! ! D2 D(1,2,3,7) -71.9202 -DE/DX = 0.0007 ! ! D3 D(1,2,3,8) 48.0618 -DE/DX = 0.0007 ! ! D4 D(5,2,3,4) -71.9198 -DE/DX = 0.0007 ! ! D5 D(5,2,3,7) 49.1601 -DE/DX = -0.0002 ! ! D6 D(5,2,3,8) 169.1421 -DE/DX = -0.0001 ! ! D7 D(6,2,3,4) 48.0617 -DE/DX = 0.0007 ! ! D8 D(6,2,3,7) 169.1417 -DE/DX = -0.0001 ! ! D9 D(6,2,3,8) -70.8763 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00085603 RMS(Int)= 0.00126606 Iteration 2 RMS(Cart)= 0.00000104 RMS(Int)= 0.00126606 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126606 Iteration 1 RMS(Cart)= 0.00050405 RMS(Int)= 0.00074546 Iteration 2 RMS(Cart)= 0.00029687 RMS(Int)= 0.00083080 Iteration 3 RMS(Cart)= 0.00017484 RMS(Int)= 0.00094624 Iteration 4 RMS(Cart)= 0.00010297 RMS(Int)= 0.00102948 Iteration 5 RMS(Cart)= 0.00006065 RMS(Int)= 0.00108252 Iteration 6 RMS(Cart)= 0.00003572 RMS(Int)= 0.00111493 Iteration 7 RMS(Cart)= 0.00002104 RMS(Int)= 0.00113439 Iteration 8 RMS(Cart)= 0.00001239 RMS(Int)= 0.00114597 Iteration 9 RMS(Cart)= 0.00000730 RMS(Int)= 0.00115284 Iteration 10 RMS(Cart)= 0.00000430 RMS(Int)= 0.00115689 Iteration 11 RMS(Cart)= 0.00000253 RMS(Int)= 0.00115928 Iteration 12 RMS(Cart)= 0.00000149 RMS(Int)= 0.00116069 Iteration 13 RMS(Cart)= 0.00000088 RMS(Int)= 0.00116153 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.324000 -1.012336 0.847598 2 6 0 0.004183 -0.000777 1.098047 3 6 0 1.424919 0.000775 1.665963 4 1 0 1.835308 1.012335 1.710748 5 1 0 -0.713283 0.420651 1.805512 6 1 0 -0.053773 0.590346 0.180517 7 1 0 1.457022 -0.420648 2.673058 8 1 0 2.099387 -0.590344 1.041209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092556 0.000000 3 C 2.180557 1.530040 0.000000 4 H 3.083330 2.180554 1.092556 0.000000 5 H 1.767085 1.092184 2.183501 2.618088 0.000000 6 H 1.756874 1.092999 2.177309 2.467450 1.761919 7 H 2.618097 2.183505 1.092185 1.767082 2.484078 8 H 2.467462 2.177315 1.092999 1.756872 3.085026 6 7 8 6 H 0.000000 7 H 3.085024 0.000000 8 H 2.602099 1.761919 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7610842 19.9296006 19.9232553 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1902070928 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000574 0.000119 -0.001437 Rot= 1.000000 -0.000010 0.000000 0.000025 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8579671499 A.U. after 6 cycles NFock= 6 Conv=0.29D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000584409 -0.000177619 0.001475117 2 6 0.000578799 0.000269555 -0.001419573 3 6 0.000559285 -0.000269569 -0.001427414 4 1 -0.000593445 0.000177647 0.001471439 5 1 -0.000012960 0.000168549 -0.000014150 6 1 0.000037526 -0.000170778 -0.000033582 7 1 0.000019265 -0.000168617 -0.000001449 8 1 -0.000004060 0.000170832 -0.000050388 ------------------------------------------------------------------- Cartesian Forces: Max 0.001475117 RMS 0.000647584 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001240097 RMS 0.000369746 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 336 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01339 0.05309 0.05354 0.05408 0.15959 Eigenvalues --- 0.16000 0.16000 0.16000 0.16065 0.16540 Eigenvalues --- 0.28280 0.34630 0.34636 0.34636 0.34636 Eigenvalues --- 0.34638 0.354491000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.09660586D-06 EMin= 1.33925720D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00291352 RMS(Int)= 0.00000678 Iteration 2 RMS(Cart)= 0.00000611 RMS(Int)= 0.00000132 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000132 Iteration 1 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000075 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06463 0.00000 0.00000 0.00002 0.00002 2.06465 R2 2.89136 -0.00002 0.00000 -0.00018 -0.00018 2.89117 R3 2.06393 0.00006 0.00000 0.00004 0.00004 2.06397 R4 2.06547 -0.00007 0.00000 -0.00001 -0.00001 2.06546 R5 2.06463 0.00000 0.00000 0.00002 0.00002 2.06465 R6 2.06393 0.00006 0.00000 0.00004 0.00004 2.06397 R7 2.06547 -0.00007 0.00000 -0.00001 -0.00001 2.06546 A1 1.94437 -0.00001 0.00000 -0.00006 -0.00006 1.94431 A2 1.88432 -0.00037 0.00000 0.00256 0.00255 1.88688 A3 1.86750 0.00039 0.00000 -0.00252 -0.00252 1.86499 A4 1.94890 -0.00021 0.00000 0.00130 0.00130 1.95020 A5 1.93936 0.00021 0.00000 -0.00140 -0.00140 1.93796 A6 1.87575 0.00001 0.00000 0.00007 0.00007 1.87582 A7 1.94437 -0.00001 0.00000 -0.00006 -0.00006 1.94431 A8 1.94890 -0.00021 0.00000 0.00130 0.00130 1.95020 A9 1.93937 0.00021 0.00000 -0.00140 -0.00140 1.93797 A10 1.88432 -0.00037 0.00000 0.00256 0.00256 1.88687 A11 1.86750 0.00039 0.00000 -0.00252 -0.00252 1.86498 A12 1.87575 0.00001 0.00000 0.00007 0.00007 1.87582 D1 2.92342 0.00124 0.00000 0.00000 0.00000 2.92342 D2 -1.25130 0.00061 0.00000 0.00414 0.00414 -1.24716 D3 0.84280 0.00062 0.00000 0.00415 0.00415 0.84694 D4 -1.25129 0.00061 0.00000 0.00414 0.00414 -1.24715 D5 0.85717 -0.00001 0.00000 0.00827 0.00827 0.86545 D6 2.95127 -0.00001 0.00000 0.00828 0.00828 2.95955 D7 0.84280 0.00062 0.00000 0.00415 0.00415 0.84694 D8 2.95126 -0.00001 0.00000 0.00828 0.00828 2.95954 D9 -1.23783 0.00000 0.00000 0.00829 0.00829 -1.22954 Item Value Threshold Converged? Maximum Force 0.000116 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.006532 0.001800 NO RMS Displacement 0.002914 0.001200 NO Predicted change in Energy=-2.555927D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.324257 -1.012513 0.848867 2 6 0 0.003754 -0.000873 1.099250 3 6 0 1.424400 0.000870 1.667130 4 1 0 1.834619 1.012512 1.711844 5 1 0 -0.714176 0.424108 1.804147 6 1 0 -0.051863 0.587070 0.179542 7 1 0 1.458609 -0.424105 2.672684 8 1 0 2.098675 -0.587069 1.039187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092565 0.000000 3 C 2.180436 1.529943 0.000000 4 H 3.083213 2.180433 1.092565 0.000000 5 H 1.768749 1.092205 2.184356 2.617460 0.000000 6 H 1.755238 1.092992 2.176212 2.467340 1.761975 7 H 2.617469 2.184359 1.092205 1.768746 2.488939 8 H 2.467352 2.176218 1.092992 1.755236 3.085413 6 7 8 6 H 0.000000 7 H 3.085410 0.000000 8 H 2.596614 1.761975 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7574982 19.9330058 19.9246116 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1914375683 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000497 -0.000089 0.001244 Rot= 1.000000 0.000007 0.000000 -0.000019 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8579697020 A.U. after 6 cycles NFock= 6 Conv=0.33D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000692225 -0.000203398 0.001729061 2 6 0.000692268 0.000307514 -0.001729252 3 6 0.000690524 -0.000307510 -0.001730024 4 1 -0.000690391 0.000203405 0.001729747 5 1 -0.000000365 0.000000095 -0.000000656 6 1 -0.000000879 0.000000320 0.000000599 7 1 0.000000865 -0.000000166 -0.000000328 8 1 0.000000203 -0.000000259 0.000000854 ------------------------------------------------------------------- Cartesian Forces: Max 0.001730024 RMS 0.000767809 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001480347 RMS 0.000436357 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 336 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.55D-06 DEPred=-2.56D-06 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 1.94D-02 DXNew= 5.0454D-01 5.8179D-02 Trust test= 9.99D-01 RLast= 1.94D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01341 0.05295 0.05354 0.05423 0.15956 Eigenvalues --- 0.16000 0.16000 0.16000 0.16065 0.16541 Eigenvalues --- 0.28281 0.34630 0.34636 0.34636 0.34636 Eigenvalues --- 0.34638 0.354481000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.34135699D-02 Quartic linear search produced a step of 0.00050. Iteration 1 RMS(Cart)= 0.00000745 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06465 -0.00000 0.00000 -0.00000 -0.00000 2.06465 R2 2.89117 0.00000 -0.00000 0.00000 0.00000 2.89118 R3 2.06397 -0.00000 0.00000 -0.00000 -0.00000 2.06397 R4 2.06546 -0.00000 -0.00000 -0.00000 -0.00000 2.06545 R5 2.06465 -0.00000 0.00000 -0.00000 -0.00000 2.06465 R6 2.06397 -0.00000 0.00000 -0.00000 -0.00000 2.06397 R7 2.06546 -0.00000 -0.00000 -0.00000 -0.00000 2.06546 A1 1.94431 -0.00000 -0.00000 0.00001 0.00001 1.94433 A2 1.88688 -0.00049 0.00000 -0.00000 -0.00000 1.88688 A3 1.86499 0.00050 -0.00000 -0.00000 -0.00000 1.86498 A4 1.95020 -0.00026 0.00000 0.00000 0.00000 1.95020 A5 1.93796 0.00027 -0.00000 0.00000 0.00000 1.93796 A6 1.87582 0.00000 0.00000 -0.00001 -0.00001 1.87581 A7 1.94431 -0.00000 -0.00000 0.00001 0.00001 1.94432 A8 1.95020 -0.00026 0.00000 0.00000 0.00000 1.95021 A9 1.93797 0.00027 -0.00000 0.00000 0.00000 1.93797 A10 1.88687 -0.00049 0.00000 -0.00000 -0.00000 1.88687 A11 1.86498 0.00050 -0.00000 -0.00000 -0.00000 1.86498 A12 1.87582 0.00000 0.00000 -0.00001 -0.00001 1.87581 D1 2.92342 0.00148 0.00000 0.00000 0.00000 2.92342 D2 -1.24716 0.00067 0.00000 0.00001 0.00001 -1.24715 D3 0.84694 0.00067 0.00000 -0.00001 -0.00000 0.84694 D4 -1.24715 0.00067 0.00000 0.00001 0.00001 -1.24714 D5 0.86545 -0.00014 0.00000 0.00001 0.00002 0.86546 D6 2.95955 -0.00014 0.00000 0.00000 0.00001 2.95955 D7 0.84694 0.00067 0.00000 -0.00001 -0.00000 0.84694 D8 2.95954 -0.00014 0.00000 0.00000 0.00001 2.95955 D9 -1.22954 -0.00014 0.00000 -0.00001 -0.00001 -1.22955 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000019 0.001800 YES RMS Displacement 0.000007 0.001200 YES Predicted change in Energy=-4.549087D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0926 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5299 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0922 -DE/DX = 0.0 ! ! R4 R(2,6) 1.093 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0926 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0922 -DE/DX = 0.0 ! ! R7 R(3,8) 1.093 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.4009 -DE/DX = 0.0 ! ! A2 A(1,2,5) 108.1101 -DE/DX = -0.0005 ! ! A3 A(1,2,6) 106.8558 -DE/DX = 0.0005 ! ! A4 A(3,2,5) 111.7382 -DE/DX = -0.0003 ! ! A5 A(3,2,6) 111.0368 -DE/DX = 0.0003 ! ! A6 A(5,2,6) 107.4764 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.4007 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.7384 -DE/DX = -0.0003 ! ! A9 A(2,3,8) 111.0373 -DE/DX = 0.0003 ! ! A10 A(4,3,7) 108.1098 -DE/DX = -0.0005 ! ! A11 A(4,3,8) 106.8556 -DE/DX = 0.0005 ! ! A12 A(7,3,8) 107.4764 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 167.4998 -DE/DX = 0.0015 ! ! D2 D(1,2,3,7) -71.4571 -DE/DX = 0.0007 ! ! D3 D(1,2,3,8) 48.5262 -DE/DX = 0.0007 ! ! D4 D(5,2,3,4) -71.4567 -DE/DX = 0.0007 ! ! D5 D(5,2,3,7) 49.5864 -DE/DX = -0.0001 ! ! D6 D(5,2,3,8) 169.5697 -DE/DX = -0.0001 ! ! D7 D(6,2,3,4) 48.5261 -DE/DX = 0.0007 ! ! D8 D(6,2,3,7) 169.5692 -DE/DX = -0.0001 ! ! D9 D(6,2,3,8) -70.4475 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00085617 RMS(Int)= 0.00126608 Iteration 2 RMS(Cart)= 0.00000104 RMS(Int)= 0.00126608 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126608 Iteration 1 RMS(Cart)= 0.00050415 RMS(Int)= 0.00074549 Iteration 2 RMS(Cart)= 0.00029694 RMS(Int)= 0.00083085 Iteration 3 RMS(Cart)= 0.00017489 RMS(Int)= 0.00094629 Iteration 4 RMS(Cart)= 0.00010300 RMS(Int)= 0.00102954 Iteration 5 RMS(Cart)= 0.00006067 RMS(Int)= 0.00108259 Iteration 6 RMS(Cart)= 0.00003573 RMS(Int)= 0.00111501 Iteration 7 RMS(Cart)= 0.00002104 RMS(Int)= 0.00113447 Iteration 8 RMS(Cart)= 0.00001239 RMS(Int)= 0.00114605 Iteration 9 RMS(Cart)= 0.00000730 RMS(Int)= 0.00115292 Iteration 10 RMS(Cart)= 0.00000430 RMS(Int)= 0.00115697 Iteration 11 RMS(Cart)= 0.00000253 RMS(Int)= 0.00115937 Iteration 12 RMS(Cart)= 0.00000149 RMS(Int)= 0.00116078 Iteration 13 RMS(Cart)= 0.00000088 RMS(Int)= 0.00116161 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.325494 -1.012803 0.851536 2 6 0 0.004300 -0.000750 1.097880 3 6 0 1.424948 0.000748 1.665761 4 1 0 1.833676 1.012802 1.714630 5 1 0 -0.712378 0.424175 1.804083 6 1 0 -0.052986 0.587234 0.178302 7 1 0 1.457351 -0.424172 2.671398 8 1 0 2.100343 -0.587232 1.039062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092566 0.000000 3 C 2.180435 1.529945 0.000000 4 H 3.083832 2.180432 1.092566 0.000000 5 H 1.766898 1.092205 2.183251 2.614741 0.000000 6 H 1.757163 1.092992 2.177336 2.470001 1.761973 7 H 2.614750 2.183255 1.092205 1.766896 2.485890 8 H 2.470013 2.177342 1.092992 1.757161 3.085385 6 7 8 6 H 0.000000 7 H 3.085383 0.000000 8 H 2.599443 1.761974 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7564494 19.9316478 19.9258384 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1913185691 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000575 0.000114 -0.001438 Rot= 1.000000 -0.000010 0.000000 0.000024 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8579980208 A.U. after 6 cycles NFock= 6 Conv=0.29D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000560434 -0.000163638 0.001414695 2 6 0.000554423 0.000248367 -0.001359528 3 6 0.000535554 -0.000248379 -0.001367110 4 1 -0.000569164 0.000163666 0.001411146 5 1 -0.000012712 0.000168607 -0.000014723 6 1 0.000037032 -0.000170751 -0.000032892 7 1 0.000019481 -0.000168681 -0.000002038 8 1 -0.000004179 0.000170810 -0.000049551 ------------------------------------------------------------------- Cartesian Forces: Max 0.001414695 RMS 0.000620486 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001187904 RMS 0.000354545 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 337 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01341 0.05312 0.05354 0.05406 0.15959 Eigenvalues --- 0.16000 0.16000 0.16000 0.16065 0.16540 Eigenvalues --- 0.28281 0.34630 0.34636 0.34636 0.34636 Eigenvalues --- 0.34638 0.354481000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.07974944D-06 EMin= 1.34147582D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00290638 RMS(Int)= 0.00000674 Iteration 2 RMS(Cart)= 0.00000608 RMS(Int)= 0.00000131 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000131 Iteration 1 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000075 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06465 0.00000 0.00000 0.00002 0.00002 2.06467 R2 2.89118 -0.00002 0.00000 -0.00018 -0.00018 2.89100 R3 2.06397 0.00006 0.00000 0.00004 0.00004 2.06401 R4 2.06546 -0.00007 0.00000 -0.00001 -0.00001 2.06544 R5 2.06465 0.00000 0.00000 0.00002 0.00002 2.06467 R6 2.06397 0.00006 0.00000 0.00004 0.00004 2.06401 R7 2.06546 -0.00007 0.00000 -0.00001 -0.00001 2.06544 A1 1.94431 -0.00001 0.00000 -0.00005 -0.00006 1.94425 A2 1.88399 -0.00035 0.00000 0.00255 0.00255 1.88654 A3 1.86795 0.00037 0.00000 -0.00251 -0.00251 1.86543 A4 1.94864 -0.00020 0.00000 0.00130 0.00130 1.94994 A5 1.93952 0.00020 0.00000 -0.00140 -0.00140 1.93812 A6 1.87582 0.00001 0.00000 0.00007 0.00007 1.87588 A7 1.94430 -0.00001 0.00000 -0.00005 -0.00006 1.94425 A8 1.94865 -0.00020 0.00000 0.00130 0.00130 1.94995 A9 1.93953 0.00020 0.00000 -0.00140 -0.00140 1.93813 A10 1.88399 -0.00035 0.00000 0.00255 0.00255 1.88654 A11 1.86794 0.00037 0.00000 -0.00251 -0.00251 1.86543 A12 1.87582 0.00001 0.00000 0.00007 0.00007 1.87588 D1 2.93215 0.00119 0.00000 0.00000 0.00000 2.93215 D2 -1.24322 0.00059 0.00000 0.00413 0.00413 -1.23909 D3 0.85090 0.00060 0.00000 0.00413 0.00414 0.85504 D4 -1.24321 0.00059 0.00000 0.00413 0.00413 -1.23908 D5 0.86461 -0.00001 0.00000 0.00825 0.00825 0.87287 D6 2.95873 -0.00000 0.00000 0.00826 0.00826 2.96699 D7 0.85090 0.00060 0.00000 0.00413 0.00414 0.85504 D8 2.95872 -0.00000 0.00000 0.00826 0.00826 2.96698 D9 -1.23034 0.00001 0.00000 0.00827 0.00827 -1.22208 Item Value Threshold Converged? Maximum Force 0.000116 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.006513 0.001800 NO RMS Displacement 0.002907 0.001200 NO Predicted change in Energy=-2.547235D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.325759 -1.012972 0.852799 2 6 0 0.003871 -0.000842 1.099079 3 6 0 1.424432 0.000839 1.666926 4 1 0 1.832997 1.012972 1.715728 5 1 0 -0.713264 0.427621 1.802708 6 1 0 -0.051085 0.583961 0.177341 7 1 0 1.458940 -0.427618 2.671013 8 1 0 2.099628 -0.583960 1.037056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092574 0.000000 3 C 2.180318 1.529852 0.000000 4 H 3.083719 2.180315 1.092574 0.000000 5 H 1.768558 1.092226 2.184107 2.614124 0.000000 6 H 1.755530 1.092985 2.176246 2.469908 1.762027 7 H 2.614133 2.184111 1.092226 1.768556 2.490755 8 H 2.469920 2.176252 1.092985 1.755528 3.085755 6 7 8 6 H 0.000000 7 H 3.085753 0.000000 8 H 2.593977 1.762027 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7529839 19.9349271 19.9271529 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1925054543 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000496 -0.000085 0.001241 Rot= 1.000000 0.000007 0.000000 -0.000018 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8580005644 A.U. after 6 cycles NFock= 6 Conv=0.33D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000667769 -0.000188275 0.001667945 2 6 0.000667778 0.000284581 -0.001668139 3 6 0.000666140 -0.000284577 -0.001668870 4 1 -0.000665982 0.000188281 0.001668619 5 1 -0.000000352 0.000000087 -0.000000642 6 1 -0.000000858 0.000000306 0.000000588 7 1 0.000000846 -0.000000163 -0.000000329 8 1 0.000000197 -0.000000240 0.000000830 ------------------------------------------------------------------- Cartesian Forces: Max 0.001668870 RMS 0.000740105 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001427340 RMS 0.000420742 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 337 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.54D-06 DEPred=-2.55D-06 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 1.93D-02 DXNew= 5.0454D-01 5.8035D-02 Trust test= 9.99D-01 RLast= 1.93D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01344 0.05298 0.05355 0.05421 0.15957 Eigenvalues --- 0.16000 0.16000 0.16000 0.16065 0.16541 Eigenvalues --- 0.28282 0.34630 0.34636 0.34636 0.34636 Eigenvalues --- 0.34638 0.354471000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.34350593D-02 Quartic linear search produced a step of 0.00051. Iteration 1 RMS(Cart)= 0.00000724 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06467 -0.00000 0.00000 -0.00000 -0.00000 2.06467 R2 2.89100 0.00000 -0.00000 0.00000 0.00000 2.89101 R3 2.06401 -0.00000 0.00000 -0.00000 -0.00000 2.06401 R4 2.06544 -0.00000 -0.00000 -0.00000 -0.00000 2.06544 R5 2.06467 -0.00000 0.00000 -0.00000 -0.00000 2.06467 R6 2.06401 -0.00000 0.00000 -0.00000 -0.00000 2.06401 R7 2.06544 -0.00000 -0.00000 -0.00000 -0.00000 2.06544 A1 1.94425 -0.00000 -0.00000 0.00001 0.00001 1.94426 A2 1.88654 -0.00047 0.00000 -0.00000 -0.00000 1.88654 A3 1.86543 0.00048 -0.00000 -0.00000 -0.00000 1.86543 A4 1.94994 -0.00025 0.00000 0.00000 0.00000 1.94994 A5 1.93812 0.00026 -0.00000 0.00000 0.00000 1.93812 A6 1.87588 0.00000 0.00000 -0.00001 -0.00001 1.87587 A7 1.94425 -0.00000 -0.00000 0.00001 0.00001 1.94426 A8 1.94995 -0.00025 0.00000 0.00000 0.00000 1.94995 A9 1.93813 0.00026 -0.00000 0.00000 0.00000 1.93813 A10 1.88654 -0.00047 0.00000 -0.00000 -0.00000 1.88654 A11 1.86543 0.00048 -0.00000 -0.00000 -0.00000 1.86542 A12 1.87588 0.00000 0.00000 -0.00001 -0.00001 1.87587 D1 2.93215 0.00143 0.00000 0.00000 0.00000 2.93215 D2 -1.23909 0.00064 0.00000 0.00001 0.00001 -1.23908 D3 0.85504 0.00065 0.00000 -0.00001 -0.00000 0.85503 D4 -1.23908 0.00064 0.00000 0.00001 0.00001 -1.23907 D5 0.87287 -0.00014 0.00000 0.00001 0.00002 0.87288 D6 2.96699 -0.00013 0.00000 0.00000 0.00001 2.96700 D7 0.85504 0.00065 0.00000 -0.00001 -0.00000 0.85503 D8 2.96698 -0.00013 0.00000 0.00000 0.00001 2.96699 D9 -1.22208 -0.00013 0.00000 -0.00001 -0.00001 -1.22208 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000019 0.001800 YES RMS Displacement 0.000007 0.001200 YES Predicted change in Energy=-4.390110D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0926 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5299 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0922 -DE/DX = 0.0 ! ! R4 R(2,6) 1.093 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0926 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0922 -DE/DX = 0.0 ! ! R7 R(3,8) 1.093 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.3973 -DE/DX = 0.0 ! ! A2 A(1,2,5) 108.0909 -DE/DX = -0.0005 ! ! A3 A(1,2,6) 106.8814 -DE/DX = 0.0005 ! ! A4 A(3,2,5) 111.7234 -DE/DX = -0.0003 ! ! A5 A(3,2,6) 111.0464 -DE/DX = 0.0003 ! ! A6 A(5,2,6) 107.4801 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.3971 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.7237 -DE/DX = -0.0003 ! ! A9 A(2,3,8) 111.0468 -DE/DX = 0.0003 ! ! A10 A(4,3,7) 108.0906 -DE/DX = -0.0005 ! ! A11 A(4,3,8) 106.8812 -DE/DX = 0.0005 ! ! A12 A(7,3,8) 107.4801 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 167.9998 -DE/DX = 0.0014 ! ! D2 D(1,2,3,7) -70.9945 -DE/DX = 0.0006 ! ! D3 D(1,2,3,8) 48.9901 -DE/DX = 0.0006 ! ! D4 D(5,2,3,4) -70.9942 -DE/DX = 0.0006 ! ! D5 D(5,2,3,7) 50.0115 -DE/DX = -0.0001 ! ! D6 D(5,2,3,8) 169.9961 -DE/DX = -0.0001 ! ! D7 D(6,2,3,4) 48.9899 -DE/DX = 0.0006 ! ! D8 D(6,2,3,7) 169.9956 -DE/DX = -0.0001 ! ! D9 D(6,2,3,8) -70.0198 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00085630 RMS(Int)= 0.00126610 Iteration 2 RMS(Cart)= 0.00000104 RMS(Int)= 0.00126610 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126610 Iteration 1 RMS(Cart)= 0.00050425 RMS(Int)= 0.00074553 Iteration 2 RMS(Cart)= 0.00029700 RMS(Int)= 0.00083089 Iteration 3 RMS(Cart)= 0.00017493 RMS(Int)= 0.00094633 Iteration 4 RMS(Cart)= 0.00010303 RMS(Int)= 0.00102960 Iteration 5 RMS(Cart)= 0.00006069 RMS(Int)= 0.00108265 Iteration 6 RMS(Cart)= 0.00003574 RMS(Int)= 0.00111508 Iteration 7 RMS(Cart)= 0.00002105 RMS(Int)= 0.00113455 Iteration 8 RMS(Cart)= 0.00001240 RMS(Int)= 0.00114613 Iteration 9 RMS(Cart)= 0.00000730 RMS(Int)= 0.00115300 Iteration 10 RMS(Cart)= 0.00000430 RMS(Int)= 0.00115706 Iteration 11 RMS(Cart)= 0.00000253 RMS(Int)= 0.00115945 Iteration 12 RMS(Cart)= 0.00000149 RMS(Int)= 0.00116086 Iteration 13 RMS(Cart)= 0.00000088 RMS(Int)= 0.00116170 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.326990 -1.013251 0.855472 2 6 0 0.004418 -0.000724 1.097709 3 6 0 1.424981 0.000722 1.665557 4 1 0 1.832047 1.013250 1.718513 5 1 0 -0.711467 0.427684 1.802643 6 1 0 -0.052212 0.584120 0.176099 7 1 0 1.457684 -0.427681 2.669727 8 1 0 2.101301 -0.584119 1.036932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092575 0.000000 3 C 2.180317 1.529854 0.000000 4 H 3.084313 2.180314 1.092575 0.000000 5 H 1.766706 1.092226 2.183003 2.611404 0.000000 6 H 1.757454 1.092985 2.177369 2.472574 1.762026 7 H 2.611413 2.183006 1.092226 1.766703 2.487710 8 H 2.472586 2.177375 1.092985 1.757452 3.085729 6 7 8 6 H 0.000000 7 H 3.085727 0.000000 8 H 2.596812 1.762026 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7519811 19.9336206 19.9283282 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1923897027 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000575 0.000109 -0.001438 Rot= 1.000000 -0.000009 0.000000 0.000023 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8580277595 A.U. after 6 cycles NFock= 6 Conv=0.29D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000536056 -0.000150126 0.001353261 2 6 0.000529633 0.000227882 -0.001298468 3 6 0.000511423 -0.000227893 -0.001305783 4 1 -0.000544478 0.000150153 0.001349842 5 1 -0.000012467 0.000168668 -0.000015300 6 1 0.000036544 -0.000170722 -0.000032205 7 1 0.000019702 -0.000168747 -0.000002627 8 1 -0.000004299 0.000170785 -0.000048719 ------------------------------------------------------------------- Cartesian Forces: Max 0.001353261 RMS 0.000593018 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001134917 RMS 0.000339128 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 338 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01344 0.05315 0.05355 0.05405 0.15960 Eigenvalues --- 0.16000 0.16000 0.16000 0.16065 0.16540 Eigenvalues --- 0.28282 0.34630 0.34636 0.34636 0.34636 Eigenvalues --- 0.34638 0.354471000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.06358921D-06 EMin= 1.34362021D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00289952 RMS(Int)= 0.00000671 Iteration 2 RMS(Cart)= 0.00000605 RMS(Int)= 0.00000130 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000130 Iteration 1 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000075 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06467 0.00000 0.00000 0.00002 0.00002 2.06468 R2 2.89101 -0.00002 0.00000 -0.00017 -0.00017 2.89084 R3 2.06401 0.00006 0.00000 0.00004 0.00004 2.06405 R4 2.06544 -0.00007 0.00000 -0.00001 -0.00001 2.06543 R5 2.06467 0.00000 0.00000 0.00002 0.00002 2.06468 R6 2.06401 0.00006 0.00000 0.00004 0.00004 2.06405 R7 2.06544 -0.00007 0.00000 -0.00001 -0.00001 2.06543 A1 1.94425 -0.00001 0.00000 -0.00005 -0.00006 1.94419 A2 1.88366 -0.00034 0.00000 0.00255 0.00254 1.88620 A3 1.86839 0.00035 0.00000 -0.00251 -0.00251 1.86588 A4 1.94839 -0.00019 0.00000 0.00130 0.00130 1.94968 A5 1.93969 0.00019 0.00000 -0.00139 -0.00139 1.93830 A6 1.87588 0.00001 0.00000 0.00006 0.00006 1.87594 A7 1.94424 -0.00001 0.00000 -0.00005 -0.00006 1.94419 A8 1.94839 -0.00019 0.00000 0.00130 0.00130 1.94969 A9 1.93970 0.00019 0.00000 -0.00139 -0.00139 1.93831 A10 1.88365 -0.00034 0.00000 0.00255 0.00254 1.88619 A11 1.86839 0.00035 0.00000 -0.00251 -0.00251 1.86588 A12 1.87588 0.00001 0.00000 0.00006 0.00006 1.87594 D1 2.94087 0.00113 0.00000 0.00000 0.00000 2.94088 D2 -1.23514 0.00057 0.00000 0.00412 0.00412 -1.23102 D3 0.85900 0.00057 0.00000 0.00413 0.00413 0.86312 D4 -1.23514 0.00057 0.00000 0.00412 0.00412 -1.23102 D5 0.87203 -0.00000 0.00000 0.00823 0.00823 0.88027 D6 2.96617 0.00000 0.00000 0.00824 0.00824 2.97441 D7 0.85900 0.00057 0.00000 0.00413 0.00413 0.86312 D8 2.96616 0.00000 0.00000 0.00824 0.00824 2.97441 D9 -1.22288 0.00001 0.00000 0.00825 0.00825 -1.21463 Item Value Threshold Converged? Maximum Force 0.000116 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.006494 0.001800 NO RMS Displacement 0.002900 0.001200 NO Predicted change in Energy=-2.538887D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.327262 -1.013413 0.856729 2 6 0 0.003988 -0.000812 1.098905 3 6 0 1.424468 0.000809 1.666719 4 1 0 1.831377 1.013413 1.719611 5 1 0 -0.712347 0.431120 1.801259 6 1 0 -0.050321 0.580850 0.175153 7 1 0 1.459275 -0.431117 2.669331 8 1 0 2.100584 -0.580849 1.034944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092583 0.000000 3 C 2.180204 1.529764 0.000000 4 H 3.084204 2.180201 1.092583 0.000000 5 H 1.768362 1.092246 2.183861 2.610798 0.000000 6 H 1.755824 1.092977 2.176286 2.472499 1.762078 7 H 2.610807 2.183864 1.092247 1.768360 2.492579 8 H 2.472511 2.176292 1.092977 1.755822 3.086082 6 7 8 6 H 0.000000 7 H 3.086080 0.000000 8 H 2.591366 1.762078 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7486375 19.9367735 19.9296000 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1935325507 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000495 -0.000081 0.001238 Rot= 1.000000 0.000007 0.000000 -0.000017 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8580302949 A.U. after 6 cycles NFock= 6 Conv=0.33D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000642920 -0.000173632 0.001605849 2 6 0.000642894 0.000262382 -0.001606046 3 6 0.000641365 -0.000262380 -0.001606733 4 1 -0.000641181 0.000173639 0.001606508 5 1 -0.000000338 0.000000080 -0.000000629 6 1 -0.000000836 0.000000292 0.000000576 7 1 0.000000826 -0.000000159 -0.000000330 8 1 0.000000190 -0.000000223 0.000000805 ------------------------------------------------------------------- Cartesian Forces: Max 0.001606733 RMS 0.000712031 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001373572 RMS 0.000404902 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 338 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.54D-06 DEPred=-2.54D-06 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 1.93D-02 DXNew= 5.0454D-01 5.7896D-02 Trust test= 9.99D-01 RLast= 1.93D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01346 0.05301 0.05355 0.05419 0.15957 Eigenvalues --- 0.16000 0.16000 0.16000 0.16065 0.16541 Eigenvalues --- 0.28283 0.34630 0.34636 0.34636 0.34636 Eigenvalues --- 0.34638 0.354461000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.34557930D-02 Quartic linear search produced a step of 0.00051. Iteration 1 RMS(Cart)= 0.00000704 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06468 -0.00000 0.00000 -0.00000 -0.00000 2.06468 R2 2.89084 0.00000 -0.00000 0.00000 0.00000 2.89084 R3 2.06405 -0.00000 0.00000 -0.00000 -0.00000 2.06405 R4 2.06543 -0.00000 -0.00000 -0.00000 -0.00000 2.06543 R5 2.06468 -0.00000 0.00000 -0.00000 -0.00000 2.06468 R6 2.06405 -0.00000 0.00000 -0.00000 -0.00000 2.06405 R7 2.06543 -0.00000 -0.00000 -0.00000 -0.00000 2.06543 A1 1.94419 -0.00000 -0.00000 0.00001 0.00001 1.94420 A2 1.88620 -0.00045 0.00000 -0.00000 -0.00000 1.88620 A3 1.86588 0.00047 -0.00000 -0.00000 -0.00000 1.86588 A4 1.94968 -0.00024 0.00000 0.00000 0.00000 1.94968 A5 1.93830 0.00025 -0.00000 0.00000 0.00000 1.93830 A6 1.87594 0.00000 0.00000 -0.00001 -0.00001 1.87593 A7 1.94419 -0.00000 -0.00000 0.00001 0.00001 1.94420 A8 1.94969 -0.00024 0.00000 0.00000 0.00000 1.94969 A9 1.93831 0.00025 -0.00000 0.00000 0.00000 1.93831 A10 1.88619 -0.00045 0.00000 -0.00000 -0.00000 1.88619 A11 1.86588 0.00047 -0.00000 -0.00000 -0.00000 1.86587 A12 1.87594 0.00000 0.00000 -0.00001 -0.00001 1.87593 D1 2.94088 0.00137 0.00000 0.00000 0.00000 2.94088 D2 -1.23102 0.00062 0.00000 0.00001 0.00001 -1.23101 D3 0.86312 0.00062 0.00000 -0.00001 -0.00000 0.86312 D4 -1.23102 0.00062 0.00000 0.00001 0.00001 -1.23101 D5 0.88027 -0.00013 0.00000 0.00001 0.00002 0.88029 D6 2.97441 -0.00013 0.00000 0.00000 0.00001 2.97442 D7 0.86312 0.00062 0.00000 -0.00001 -0.00000 0.86312 D8 2.97441 -0.00013 0.00000 0.00000 0.00001 2.97441 D9 -1.21463 -0.00013 0.00000 -0.00001 -0.00001 -1.21464 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000018 0.001800 YES RMS Displacement 0.000007 0.001200 YES Predicted change in Energy=-4.228476D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0926 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5298 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0922 -DE/DX = 0.0 ! ! R4 R(2,6) 1.093 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0926 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0922 -DE/DX = 0.0 ! ! R7 R(3,8) 1.093 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.3939 -DE/DX = 0.0 ! ! A2 A(1,2,5) 108.0712 -DE/DX = -0.0005 ! ! A3 A(1,2,6) 106.9072 -DE/DX = 0.0005 ! ! A4 A(3,2,5) 111.7085 -DE/DX = -0.0002 ! ! A5 A(3,2,6) 111.0562 -DE/DX = 0.0002 ! ! A6 A(5,2,6) 107.4837 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.3937 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.7088 -DE/DX = -0.0002 ! ! A9 A(2,3,8) 111.0567 -DE/DX = 0.0002 ! ! A10 A(4,3,7) 108.071 -DE/DX = -0.0005 ! ! A11 A(4,3,8) 106.907 -DE/DX = 0.0005 ! ! A12 A(7,3,8) 107.4837 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 168.4998 -DE/DX = 0.0014 ! ! D2 D(1,2,3,7) -70.5324 -DE/DX = 0.0006 ! ! D3 D(1,2,3,8) 49.4533 -DE/DX = 0.0006 ! ! D4 D(5,2,3,4) -70.5321 -DE/DX = 0.0006 ! ! D5 D(5,2,3,7) 50.4356 -DE/DX = -0.0001 ! ! D6 D(5,2,3,8) 170.4214 -DE/DX = -0.0001 ! ! D7 D(6,2,3,4) 49.4532 -DE/DX = 0.0006 ! ! D8 D(6,2,3,7) 170.4209 -DE/DX = -0.0001 ! ! D9 D(6,2,3,8) -69.5933 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00085643 RMS(Int)= 0.00126612 Iteration 2 RMS(Cart)= 0.00000104 RMS(Int)= 0.00126612 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126612 Iteration 1 RMS(Cart)= 0.00050434 RMS(Int)= 0.00074557 Iteration 2 RMS(Cart)= 0.00029706 RMS(Int)= 0.00083092 Iteration 3 RMS(Cart)= 0.00017497 RMS(Int)= 0.00094638 Iteration 4 RMS(Cart)= 0.00010306 RMS(Int)= 0.00102966 Iteration 5 RMS(Cart)= 0.00006070 RMS(Int)= 0.00108272 Iteration 6 RMS(Cart)= 0.00003576 RMS(Int)= 0.00111515 Iteration 7 RMS(Cart)= 0.00002106 RMS(Int)= 0.00113462 Iteration 8 RMS(Cart)= 0.00001240 RMS(Int)= 0.00114621 Iteration 9 RMS(Cart)= 0.00000731 RMS(Int)= 0.00115308 Iteration 10 RMS(Cart)= 0.00000430 RMS(Int)= 0.00115714 Iteration 11 RMS(Cart)= 0.00000253 RMS(Int)= 0.00115953 Iteration 12 RMS(Cart)= 0.00000149 RMS(Int)= 0.00116094 Iteration 13 RMS(Cart)= 0.00000088 RMS(Int)= 0.00116178 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.328488 -1.013680 0.859405 2 6 0 0.004535 -0.000699 1.097534 3 6 0 1.425017 0.000697 1.665349 4 1 0 1.830421 1.013679 1.722395 5 1 0 -0.710552 0.431178 1.801192 6 1 0 -0.051451 0.581004 0.173908 7 1 0 1.458021 -0.431175 2.668046 8 1 0 2.102260 -0.581003 1.034821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092584 0.000000 3 C 2.180203 1.529766 0.000000 4 H 3.084773 2.180201 1.092584 0.000000 5 H 1.766508 1.092246 2.182756 2.608076 0.000000 6 H 1.757746 1.092977 2.177409 2.475169 1.762076 7 H 2.608085 2.182759 1.092247 1.766505 2.489538 8 H 2.475181 2.177415 1.092977 1.757744 3.086057 6 7 8 6 H 0.000000 7 H 3.086055 0.000000 8 H 2.594206 1.762077 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7476817 19.9355186 19.9307237 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1934201119 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000575 0.000105 -0.001439 Rot= 1.000000 -0.000009 0.000000 0.000022 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8580563501 A.U. after 6 cycles NFock= 6 Conv=0.29D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000511293 -0.000137099 0.001290855 2 6 0.000504444 0.000208128 -0.001236431 3 6 0.000486907 -0.000208137 -0.001243475 4 1 -0.000519401 0.000137126 0.001287566 5 1 -0.000012226 0.000168732 -0.000015881 6 1 0.000036061 -0.000170691 -0.000031524 7 1 0.000019928 -0.000168814 -0.000003216 8 1 -0.000004421 0.000170756 -0.000047894 ------------------------------------------------------------------- Cartesian Forces: Max 0.001290855 RMS 0.000565198 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001081168 RMS 0.000323508 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 339 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01346 0.05318 0.05355 0.05403 0.15960 Eigenvalues --- 0.16000 0.16000 0.16000 0.16065 0.16540 Eigenvalues --- 0.28283 0.34630 0.34636 0.34636 0.34636 Eigenvalues --- 0.34638 0.354461000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.04812485D-06 EMin= 1.34568895D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00289294 RMS(Int)= 0.00000668 Iteration 2 RMS(Cart)= 0.00000602 RMS(Int)= 0.00000129 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000129 Iteration 1 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000075 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06468 0.00000 0.00000 0.00001 0.00001 2.06470 R2 2.89084 -0.00002 0.00000 -0.00016 -0.00016 2.89068 R3 2.06405 0.00006 0.00000 0.00004 0.00004 2.06409 R4 2.06543 -0.00007 0.00000 -0.00002 -0.00002 2.06541 R5 2.06468 0.00000 0.00000 0.00001 0.00001 2.06470 R6 2.06405 0.00006 0.00000 0.00004 0.00004 2.06409 R7 2.06543 -0.00007 0.00000 -0.00002 -0.00002 2.06541 A1 1.94419 -0.00001 0.00000 -0.00005 -0.00005 1.94413 A2 1.88331 -0.00032 0.00000 0.00254 0.00254 1.88585 A3 1.86884 0.00033 0.00000 -0.00250 -0.00250 1.86634 A4 1.94813 -0.00018 0.00000 0.00130 0.00129 1.94942 A5 1.93986 0.00018 0.00000 -0.00139 -0.00139 1.93848 A6 1.87594 0.00001 0.00000 0.00006 0.00006 1.87600 A7 1.94418 -0.00001 0.00000 -0.00005 -0.00005 1.94413 A8 1.94813 -0.00018 0.00000 0.00130 0.00129 1.94942 A9 1.93987 0.00018 0.00000 -0.00139 -0.00139 1.93848 A10 1.88331 -0.00032 0.00000 0.00254 0.00254 1.88584 A11 1.86884 0.00033 0.00000 -0.00250 -0.00250 1.86633 A12 1.87594 0.00001 0.00000 0.00006 0.00006 1.87600 D1 2.94960 0.00108 0.00000 0.00000 0.00000 2.94960 D2 -1.22708 0.00054 0.00000 0.00411 0.00411 -1.22297 D3 0.86708 0.00055 0.00000 0.00412 0.00412 0.87120 D4 -1.22707 0.00054 0.00000 0.00411 0.00411 -1.22296 D5 0.87943 0.00000 0.00000 0.00821 0.00822 0.88765 D6 2.97359 0.00001 0.00000 0.00822 0.00822 2.98182 D7 0.86708 0.00055 0.00000 0.00412 0.00412 0.87120 D8 2.97359 0.00001 0.00000 0.00822 0.00822 2.98181 D9 -1.21544 0.00002 0.00000 0.00823 0.00823 -1.20721 Item Value Threshold Converged? Maximum Force 0.000116 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.006475 0.001800 NO RMS Displacement 0.002893 0.001200 NO Predicted change in Energy=-2.530882D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.328768 -1.013835 0.860657 2 6 0 0.004105 -0.000783 1.098727 3 6 0 1.424506 0.000780 1.666510 4 1 0 1.829761 1.013834 1.723494 5 1 0 -0.711426 0.434605 1.799798 6 1 0 -0.049571 0.577737 0.172976 7 1 0 1.459614 -0.434602 2.667639 8 1 0 2.101541 -0.577735 1.032850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092591 0.000000 3 C 2.180095 1.529680 0.000000 4 H 3.084668 2.180092 1.092592 0.000000 5 H 1.768161 1.092267 2.183615 2.607482 0.000000 6 H 1.756119 1.092969 2.176333 2.475111 1.762126 7 H 2.607490 2.183619 1.092267 1.768158 2.494411 8 H 2.475123 2.176339 1.092969 1.756117 3.086393 6 7 8 6 H 0.000000 7 H 3.086391 0.000000 8 H 2.588780 1.762127 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7444611 19.9385444 19.9319515 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1945184971 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000494 -0.000078 0.001236 Rot= 1.000000 0.000006 0.000000 -0.000016 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8580588777 A.U. after 6 cycles NFock= 6 Conv=0.33D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000617692 -0.000159489 0.001542814 2 6 0.000617630 0.000240945 -0.001543013 3 6 0.000616218 -0.000240943 -0.001543654 4 1 -0.000616006 0.000159495 0.001543455 5 1 -0.000000324 0.000000075 -0.000000615 6 1 -0.000000814 0.000000278 0.000000563 7 1 0.000000805 -0.000000155 -0.000000331 8 1 0.000000183 -0.000000206 0.000000781 ------------------------------------------------------------------- Cartesian Forces: Max 0.001543654 RMS 0.000683602 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001319074 RMS 0.000388846 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 339 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.53D-06 DEPred=-2.53D-06 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 1.93D-02 DXNew= 5.0454D-01 5.7764D-02 Trust test= 9.99D-01 RLast= 1.93D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01348 0.05304 0.05355 0.05418 0.15958 Eigenvalues --- 0.16000 0.16000 0.16000 0.16065 0.16541 Eigenvalues --- 0.28284 0.34630 0.34636 0.34636 0.34636 Eigenvalues --- 0.34638 0.354451000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.34757563D-02 Quartic linear search produced a step of 0.00052. Iteration 1 RMS(Cart)= 0.00000684 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06470 -0.00000 0.00000 -0.00000 -0.00000 2.06470 R2 2.89068 0.00000 -0.00000 0.00000 0.00000 2.89068 R3 2.06409 -0.00000 0.00000 -0.00000 -0.00000 2.06408 R4 2.06541 -0.00000 -0.00000 -0.00000 -0.00000 2.06541 R5 2.06470 -0.00000 0.00000 -0.00000 -0.00000 2.06470 R6 2.06409 -0.00000 0.00000 -0.00000 -0.00000 2.06409 R7 2.06541 -0.00000 -0.00000 -0.00000 -0.00000 2.06541 A1 1.94413 -0.00000 -0.00000 0.00001 0.00001 1.94415 A2 1.88585 -0.00044 0.00000 -0.00000 -0.00000 1.88585 A3 1.86634 0.00045 -0.00000 -0.00000 -0.00000 1.86633 A4 1.94942 -0.00024 0.00000 0.00000 0.00000 1.94942 A5 1.93848 0.00024 -0.00000 0.00000 0.00000 1.93848 A6 1.87600 0.00000 0.00000 -0.00001 -0.00001 1.87599 A7 1.94413 -0.00000 -0.00000 0.00001 0.00001 1.94414 A8 1.94942 -0.00024 0.00000 0.00000 0.00000 1.94943 A9 1.93848 0.00024 -0.00000 0.00000 0.00000 1.93848 A10 1.88584 -0.00044 0.00000 -0.00000 -0.00000 1.88584 A11 1.86633 0.00045 -0.00000 -0.00000 -0.00000 1.86633 A12 1.87600 0.00000 0.00000 -0.00001 -0.00001 1.87599 D1 2.94960 0.00132 0.00000 0.00000 0.00000 2.94960 D2 -1.22297 0.00060 0.00000 0.00001 0.00001 -1.22296 D3 0.87120 0.00060 0.00000 -0.00001 -0.00000 0.87120 D4 -1.22296 0.00060 0.00000 0.00001 0.00001 -1.22295 D5 0.88765 -0.00013 0.00000 0.00001 0.00002 0.88767 D6 2.98182 -0.00012 0.00000 0.00000 0.00001 2.98182 D7 0.87120 0.00060 0.00000 -0.00001 -0.00000 0.87119 D8 2.98181 -0.00012 0.00000 0.00000 0.00001 2.98182 D9 -1.20721 -0.00012 0.00000 -0.00001 -0.00001 -1.20722 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000017 0.001800 YES RMS Displacement 0.000007 0.001200 YES Predicted change in Energy=-4.064282D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0926 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5297 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0923 -DE/DX = 0.0 ! ! R4 R(2,6) 1.093 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0926 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0923 -DE/DX = 0.0 ! ! R7 R(3,8) 1.093 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.3906 -DE/DX = 0.0 ! ! A2 A(1,2,5) 108.0511 -DE/DX = -0.0004 ! ! A3 A(1,2,6) 106.9332 -DE/DX = 0.0004 ! ! A4 A(3,2,5) 111.6935 -DE/DX = -0.0002 ! ! A5 A(3,2,6) 111.0665 -DE/DX = 0.0002 ! ! A6 A(5,2,6) 107.4871 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.3904 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.6938 -DE/DX = -0.0002 ! ! A9 A(2,3,8) 111.0669 -DE/DX = 0.0002 ! ! A10 A(4,3,7) 108.0509 -DE/DX = -0.0004 ! ! A11 A(4,3,8) 106.933 -DE/DX = 0.0004 ! ! A12 A(7,3,8) 107.4871 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 168.9998 -DE/DX = 0.0013 ! ! D2 D(1,2,3,7) -70.0709 -DE/DX = 0.0006 ! ! D3 D(1,2,3,8) 49.916 -DE/DX = 0.0006 ! ! D4 D(5,2,3,4) -70.0706 -DE/DX = 0.0006 ! ! D5 D(5,2,3,7) 50.8586 -DE/DX = -0.0001 ! ! D6 D(5,2,3,8) 170.8455 -DE/DX = -0.0001 ! ! D7 D(6,2,3,4) 49.9159 -DE/DX = 0.0006 ! ! D8 D(6,2,3,7) 170.8451 -DE/DX = -0.0001 ! ! D9 D(6,2,3,8) -69.1679 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00085656 RMS(Int)= 0.00126614 Iteration 2 RMS(Cart)= 0.00000104 RMS(Int)= 0.00126614 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126614 Iteration 1 RMS(Cart)= 0.00050443 RMS(Int)= 0.00074560 Iteration 2 RMS(Cart)= 0.00029712 RMS(Int)= 0.00083096 Iteration 3 RMS(Cart)= 0.00017501 RMS(Int)= 0.00094643 Iteration 4 RMS(Cart)= 0.00010309 RMS(Int)= 0.00102971 Iteration 5 RMS(Cart)= 0.00006072 RMS(Int)= 0.00108278 Iteration 6 RMS(Cart)= 0.00003577 RMS(Int)= 0.00111521 Iteration 7 RMS(Cart)= 0.00002107 RMS(Int)= 0.00113469 Iteration 8 RMS(Cart)= 0.00001241 RMS(Int)= 0.00114628 Iteration 9 RMS(Cart)= 0.00000731 RMS(Int)= 0.00115315 Iteration 10 RMS(Cart)= 0.00000431 RMS(Int)= 0.00115721 Iteration 11 RMS(Cart)= 0.00000254 RMS(Int)= 0.00115961 Iteration 12 RMS(Cart)= 0.00000149 RMS(Int)= 0.00116102 Iteration 13 RMS(Cart)= 0.00000088 RMS(Int)= 0.00116185 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.329989 -1.014089 0.863337 2 6 0 0.004651 -0.000675 1.097356 3 6 0 1.425055 0.000673 1.665140 4 1 0 1.828798 1.014089 1.726278 5 1 0 -0.709633 0.434658 1.799730 6 1 0 -0.050705 0.577886 0.171730 7 1 0 1.458362 -0.434655 2.666353 8 1 0 2.103221 -0.577885 1.032729 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092592 0.000000 3 C 2.180094 1.529682 0.000000 4 H 3.085212 2.180092 1.092592 0.000000 5 H 1.766304 1.092267 2.182510 2.604758 0.000000 6 H 1.758040 1.092969 2.177456 2.477786 1.762125 7 H 2.604767 2.182513 1.092267 1.766302 2.491374 8 H 2.477797 2.177462 1.092969 1.758038 3.086370 6 7 8 6 H 0.000000 7 H 3.086368 0.000000 8 H 2.591625 1.762125 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7435532 19.9373411 19.9330235 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1944094332 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000575 0.000100 -0.001439 Rot= 1.000000 -0.000008 0.000000 0.000021 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8580837773 A.U. after 6 cycles NFock= 6 Conv=0.29D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000486159 -0.000124574 0.001227519 2 6 0.000478873 0.000189130 -0.001173458 3 6 0.000462023 -0.000189138 -0.001180226 4 1 -0.000493950 0.000124600 0.001224358 5 1 -0.000011988 0.000168799 -0.000016468 6 1 0.000035584 -0.000170658 -0.000030846 7 1 0.000020159 -0.000168882 -0.000003805 8 1 -0.000004544 0.000170723 -0.000047074 ------------------------------------------------------------------- Cartesian Forces: Max 0.001227519 RMS 0.000537047 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001026688 RMS 0.000307697 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 340 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01348 0.05321 0.05356 0.05401 0.15961 Eigenvalues --- 0.16000 0.16000 0.16000 0.16065 0.16540 Eigenvalues --- 0.28284 0.34630 0.34636 0.34636 0.34636 Eigenvalues --- 0.34638 0.354451000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.03335635D-06 EMin= 1.34768058D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00288663 RMS(Int)= 0.00000665 Iteration 2 RMS(Cart)= 0.00000599 RMS(Int)= 0.00000129 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000129 Iteration 1 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000075 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06470 0.00000 0.00000 0.00001 0.00001 2.06471 R2 2.89068 -0.00002 0.00000 -0.00016 -0.00016 2.89052 R3 2.06409 0.00006 0.00000 0.00004 0.00004 2.06412 R4 2.06541 -0.00007 0.00000 -0.00002 -0.00002 2.06540 R5 2.06470 0.00000 0.00000 0.00001 0.00001 2.06471 R6 2.06409 0.00006 0.00000 0.00004 0.00004 2.06413 R7 2.06541 -0.00007 0.00000 -0.00002 -0.00002 2.06540 A1 1.94413 -0.00001 0.00000 -0.00005 -0.00005 1.94408 A2 1.88296 -0.00030 0.00000 0.00253 0.00253 1.88549 A3 1.86929 0.00031 0.00000 -0.00250 -0.00250 1.86679 A4 1.94786 -0.00017 0.00000 0.00129 0.00129 1.94916 A5 1.94004 0.00017 0.00000 -0.00138 -0.00138 1.93866 A6 1.87600 0.00001 0.00000 0.00006 0.00006 1.87606 A7 1.94412 -0.00001 0.00000 -0.00005 -0.00005 1.94407 A8 1.94787 -0.00017 0.00000 0.00129 0.00129 1.94916 A9 1.94005 0.00017 0.00000 -0.00138 -0.00138 1.93867 A10 1.88295 -0.00030 0.00000 0.00254 0.00253 1.88549 A11 1.86929 0.00031 0.00000 -0.00250 -0.00250 1.86679 A12 1.87600 0.00001 0.00000 0.00006 0.00006 1.87606 D1 2.95833 0.00103 0.00000 0.00000 0.00000 2.95833 D2 -1.21902 0.00052 0.00000 0.00410 0.00410 -1.21492 D3 0.87516 0.00052 0.00000 0.00411 0.00411 0.87926 D4 -1.21902 0.00052 0.00000 0.00410 0.00410 -1.21492 D5 0.88682 0.00001 0.00000 0.00820 0.00820 0.89502 D6 2.98100 0.00001 0.00000 0.00820 0.00820 2.98920 D7 0.87516 0.00052 0.00000 0.00411 0.00411 0.87926 D8 2.98099 0.00001 0.00000 0.00820 0.00820 2.98920 D9 -1.20801 0.00002 0.00000 0.00821 0.00821 -1.19980 Item Value Threshold Converged? Maximum Force 0.000115 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.006457 0.001800 NO RMS Displacement 0.002887 0.001200 NO Predicted change in Energy=-2.523220D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.330276 -1.014237 0.864583 2 6 0 0.004221 -0.000754 1.098546 3 6 0 1.424547 0.000752 1.666299 4 1 0 1.828147 1.014237 1.727378 5 1 0 -0.710501 0.438075 1.798327 6 1 0 -0.048834 0.574621 0.170812 7 1 0 1.459958 -0.438072 2.665935 8 1 0 2.102499 -0.574619 1.030774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092600 0.000000 3 C 2.179990 1.529599 0.000000 4 H 3.085111 2.179987 1.092600 0.000000 5 H 1.767954 1.092287 2.183372 2.604175 0.000000 6 H 1.756416 1.092960 2.176387 2.477745 1.762173 7 H 2.604184 2.183375 1.092288 1.767952 2.496251 8 H 2.477756 2.176393 1.092961 1.756414 3.086690 6 7 8 6 H 0.000000 7 H 3.086688 0.000000 8 H 2.586218 1.762173 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7404567 19.9402393 19.9342064 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1954629498 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000493 -0.000074 0.001233 Rot= 1.000000 0.000006 0.000000 -0.000015 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8580862974 A.U. after 6 cycles NFock= 6 Conv=0.33D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000592104 -0.000145860 0.001478879 2 6 0.000592004 0.000220294 -0.001479079 3 6 0.000590712 -0.000220292 -0.001479672 4 1 -0.000590472 0.000145866 0.001479499 5 1 -0.000000310 0.000000071 -0.000000602 6 1 -0.000000791 0.000000262 0.000000550 7 1 0.000000784 -0.000000151 -0.000000331 8 1 0.000000175 -0.000000190 0.000000757 ------------------------------------------------------------------- Cartesian Forces: Max 0.001479672 RMS 0.000654834 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001263879 RMS 0.000372583 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 340 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.52D-06 DEPred=-2.52D-06 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 1.92D-02 DXNew= 5.0454D-01 5.7637D-02 Trust test= 9.99D-01 RLast= 1.92D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01349 0.05307 0.05356 0.05416 0.15958 Eigenvalues --- 0.16000 0.16000 0.16000 0.16065 0.16541 Eigenvalues --- 0.28285 0.34630 0.34636 0.34636 0.34636 Eigenvalues --- 0.34638 0.354441000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.34949368D-02 Quartic linear search produced a step of 0.00053. Iteration 1 RMS(Cart)= 0.00000663 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06471 -0.00000 0.00000 -0.00000 -0.00000 2.06471 R2 2.89052 0.00000 -0.00000 0.00000 0.00000 2.89053 R3 2.06412 -0.00000 0.00000 -0.00000 -0.00000 2.06412 R4 2.06540 -0.00000 -0.00000 -0.00000 -0.00000 2.06539 R5 2.06471 -0.00000 0.00000 -0.00000 -0.00000 2.06471 R6 2.06413 -0.00000 0.00000 -0.00000 -0.00000 2.06412 R7 2.06540 -0.00000 -0.00000 -0.00000 -0.00000 2.06540 A1 1.94408 -0.00000 -0.00000 0.00001 0.00001 1.94409 A2 1.88549 -0.00042 0.00000 -0.00000 -0.00000 1.88549 A3 1.86679 0.00043 -0.00000 -0.00000 -0.00000 1.86679 A4 1.94916 -0.00023 0.00000 0.00000 0.00000 1.94916 A5 1.93866 0.00023 -0.00000 0.00000 0.00000 1.93866 A6 1.87606 0.00000 0.00000 -0.00001 -0.00001 1.87605 A7 1.94407 -0.00000 -0.00000 0.00001 0.00001 1.94409 A8 1.94916 -0.00023 0.00000 0.00000 0.00000 1.94916 A9 1.93867 0.00023 -0.00000 0.00000 0.00000 1.93867 A10 1.88549 -0.00042 0.00000 -0.00000 -0.00000 1.88548 A11 1.86679 0.00043 -0.00000 -0.00000 -0.00000 1.86679 A12 1.87606 0.00000 0.00000 -0.00001 -0.00001 1.87605 D1 2.95833 0.00126 0.00000 0.00000 0.00000 2.95833 D2 -1.21492 0.00057 0.00000 0.00001 0.00001 -1.21491 D3 0.87926 0.00057 0.00000 -0.00001 -0.00000 0.87926 D4 -1.21492 0.00057 0.00000 0.00001 0.00001 -1.21491 D5 0.89502 -0.00012 0.00000 0.00001 0.00002 0.89503 D6 2.98920 -0.00012 0.00000 0.00000 0.00001 2.98921 D7 0.87926 0.00057 0.00000 -0.00001 -0.00000 0.87926 D8 2.98920 -0.00012 0.00000 0.00000 0.00001 2.98920 D9 -1.19980 -0.00012 0.00000 -0.00001 -0.00001 -1.19981 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000017 0.001800 YES RMS Displacement 0.000007 0.001200 YES Predicted change in Energy=-3.897623D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0926 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5296 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0923 -DE/DX = 0.0 ! ! R4 R(2,6) 1.093 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0926 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0923 -DE/DX = 0.0 ! ! R7 R(3,8) 1.093 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.3874 -DE/DX = 0.0 ! ! A2 A(1,2,5) 108.0306 -DE/DX = -0.0004 ! ! A3 A(1,2,6) 106.9593 -DE/DX = 0.0004 ! ! A4 A(3,2,5) 111.6784 -DE/DX = -0.0002 ! ! A5 A(3,2,6) 111.077 -DE/DX = 0.0002 ! ! A6 A(5,2,6) 107.4904 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.3872 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.6786 -DE/DX = -0.0002 ! ! A9 A(2,3,8) 111.0774 -DE/DX = 0.0002 ! ! A10 A(4,3,7) 108.0304 -DE/DX = -0.0004 ! ! A11 A(4,3,8) 106.9591 -DE/DX = 0.0004 ! ! A12 A(7,3,8) 107.4904 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 169.4998 -DE/DX = 0.0013 ! ! D2 D(1,2,3,7) -69.6099 -DE/DX = 0.0006 ! ! D3 D(1,2,3,8) 50.3782 -DE/DX = 0.0006 ! ! D4 D(5,2,3,4) -69.6096 -DE/DX = 0.0006 ! ! D5 D(5,2,3,7) 51.2806 -DE/DX = -0.0001 ! ! D6 D(5,2,3,8) 171.2687 -DE/DX = -0.0001 ! ! D7 D(6,2,3,4) 50.378 -DE/DX = 0.0006 ! ! D8 D(6,2,3,7) 171.2683 -DE/DX = -0.0001 ! ! D9 D(6,2,3,8) -68.7436 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00085668 RMS(Int)= 0.00126616 Iteration 2 RMS(Cart)= 0.00000104 RMS(Int)= 0.00126616 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126616 Iteration 1 RMS(Cart)= 0.00050451 RMS(Int)= 0.00074563 Iteration 2 RMS(Cart)= 0.00029718 RMS(Int)= 0.00083100 Iteration 3 RMS(Cart)= 0.00017505 RMS(Int)= 0.00094647 Iteration 4 RMS(Cart)= 0.00010311 RMS(Int)= 0.00102976 Iteration 5 RMS(Cart)= 0.00006074 RMS(Int)= 0.00108284 Iteration 6 RMS(Cart)= 0.00003578 RMS(Int)= 0.00111528 Iteration 7 RMS(Cart)= 0.00002107 RMS(Int)= 0.00113476 Iteration 8 RMS(Cart)= 0.00001241 RMS(Int)= 0.00114635 Iteration 9 RMS(Cart)= 0.00000731 RMS(Int)= 0.00115322 Iteration 10 RMS(Cart)= 0.00000431 RMS(Int)= 0.00115728 Iteration 11 RMS(Cart)= 0.00000254 RMS(Int)= 0.00115968 Iteration 12 RMS(Cart)= 0.00000149 RMS(Int)= 0.00116109 Iteration 13 RMS(Cart)= 0.00000088 RMS(Int)= 0.00116193 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.331491 -1.014480 0.867266 2 6 0 0.004768 -0.000652 1.097174 3 6 0 1.425097 0.000650 1.664928 4 1 0 1.827178 1.014480 1.730160 5 1 0 -0.708709 0.438123 1.798257 6 1 0 -0.049972 0.574765 0.169564 7 1 0 1.458708 -0.438121 2.664649 8 1 0 2.104183 -0.574764 1.030654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092600 0.000000 3 C 2.179990 1.529601 0.000000 4 H 3.085631 2.179987 1.092600 0.000000 5 H 1.766096 1.092287 2.182266 2.601451 0.000000 6 H 1.758335 1.092960 2.177510 2.480423 1.762171 7 H 2.601460 2.182270 1.092288 1.766094 2.493218 8 H 2.480434 2.177515 1.092960 1.758333 3.086668 6 7 8 6 H 0.000000 7 H 3.086665 0.000000 8 H 2.589069 1.762172 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7395975 19.9390880 19.9352265 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1953573220 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000576 0.000095 -0.001440 Rot= 1.000000 -0.000008 0.000000 0.000020 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8581100265 A.U. after 6 cycles NFock= 6 Conv=0.29D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000460670 -0.000112569 0.001163292 2 6 0.000452937 0.000170914 -0.001109589 3 6 0.000436787 -0.000170919 -0.001116075 4 1 -0.000468141 0.000112592 0.001160259 5 1 -0.000011753 0.000168869 -0.000017059 6 1 0.000035113 -0.000170624 -0.000030173 7 1 0.000020396 -0.000168951 -0.000004394 8 1 -0.000004669 0.000170688 -0.000046261 ------------------------------------------------------------------- Cartesian Forces: Max 0.001163292 RMS 0.000508585 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000971510 RMS 0.000291711 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 341 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01350 0.05324 0.05356 0.05399 0.15961 Eigenvalues --- 0.16000 0.16000 0.16000 0.16065 0.16540 Eigenvalues --- 0.28285 0.34630 0.34636 0.34636 0.34636 Eigenvalues --- 0.34638 0.354441000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.01928177D-06 EMin= 1.34959387D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00288061 RMS(Int)= 0.00000662 Iteration 2 RMS(Cart)= 0.00000596 RMS(Int)= 0.00000128 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000128 Iteration 1 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000075 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06472 0.00000 0.00000 0.00001 0.00001 2.06473 R2 2.89053 -0.00002 0.00000 -0.00015 -0.00015 2.89038 R3 2.06412 0.00006 0.00000 0.00004 0.00004 2.06416 R4 2.06539 -0.00007 0.00000 -0.00002 -0.00002 2.06538 R5 2.06472 0.00000 0.00000 0.00001 0.00001 2.06473 R6 2.06412 0.00006 0.00000 0.00004 0.00004 2.06416 R7 2.06540 -0.00007 0.00000 -0.00002 -0.00002 2.06538 A1 1.94407 -0.00001 0.00000 -0.00005 -0.00005 1.94402 A2 1.88260 -0.00028 0.00000 0.00253 0.00253 1.88512 A3 1.86975 0.00029 0.00000 -0.00249 -0.00249 1.86725 A4 1.94760 -0.00016 0.00000 0.00129 0.00129 1.94889 A5 1.94022 0.00016 0.00000 -0.00138 -0.00138 1.93885 A6 1.87606 0.00000 0.00000 0.00006 0.00006 1.87612 A7 1.94407 -0.00001 0.00000 -0.00005 -0.00005 1.94402 A8 1.94760 -0.00016 0.00000 0.00129 0.00129 1.94889 A9 1.94023 0.00016 0.00000 -0.00138 -0.00138 1.93885 A10 1.88259 -0.00028 0.00000 0.00253 0.00253 1.88512 A11 1.86974 0.00029 0.00000 -0.00249 -0.00249 1.86725 A12 1.87606 0.00000 0.00000 0.00006 0.00006 1.87612 D1 2.96705 0.00097 0.00000 0.00000 0.00000 2.96706 D2 -1.21098 0.00049 0.00000 0.00409 0.00409 -1.20688 D3 0.88322 0.00050 0.00000 0.00410 0.00410 0.88732 D4 -1.21097 0.00049 0.00000 0.00409 0.00409 -1.20688 D5 0.89419 0.00001 0.00000 0.00818 0.00818 0.90237 D6 2.98838 0.00002 0.00000 0.00819 0.00819 2.99657 D7 0.88322 0.00050 0.00000 0.00410 0.00410 0.88732 D8 2.98838 0.00002 0.00000 0.00819 0.00819 2.99656 D9 -1.20061 0.00003 0.00000 0.00820 0.00819 -1.19241 Item Value Threshold Converged? Maximum Force 0.000115 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.006440 0.001800 NO RMS Displacement 0.002881 0.001200 NO Predicted change in Energy=-2.515902D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.331786 -1.014621 0.868506 2 6 0 0.004336 -0.000727 1.098360 3 6 0 1.424591 0.000725 1.666085 4 1 0 1.826536 1.014621 1.731261 5 1 0 -0.709572 0.441531 1.796844 6 1 0 -0.048111 0.571502 0.168659 7 1 0 1.460307 -0.441529 2.664220 8 1 0 2.103459 -0.571500 1.028715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092607 0.000000 3 C 2.179890 1.529522 0.000000 4 H 3.085534 2.179887 1.092608 0.000000 5 H 1.767742 1.092308 2.183131 2.600880 0.000000 6 H 1.756714 1.092951 2.176447 2.480400 1.762217 7 H 2.600888 2.183134 1.092308 1.767740 2.498101 8 H 2.480411 2.176453 1.092951 1.756712 3.086972 6 7 8 6 H 0.000000 7 H 3.086970 0.000000 8 H 2.583680 1.762218 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7366264 19.9418580 19.9363635 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1963655861 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000492 -0.000070 0.001230 Rot= 1.000000 0.000006 0.000000 -0.000015 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8581125393 A.U. after 6 cycles NFock= 6 Conv=0.32D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000566170 -0.000132762 0.001414085 2 6 0.000566031 0.000200451 -0.001414287 3 6 0.000564865 -0.000200449 -0.001414829 4 1 -0.000564595 0.000132768 0.001414681 5 1 -0.000000295 0.000000068 -0.000000589 6 1 -0.000000767 0.000000246 0.000000536 7 1 0.000000763 -0.000000145 -0.000000330 8 1 0.000000167 -0.000000176 0.000000734 ------------------------------------------------------------------- Cartesian Forces: Max 0.001414829 RMS 0.000625743 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001208019 RMS 0.000356123 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 341 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.51D-06 DEPred=-2.52D-06 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 1.92D-02 DXNew= 5.0454D-01 5.7516D-02 Trust test= 9.99D-01 RLast= 1.92D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01351 0.05310 0.05356 0.05414 0.15959 Eigenvalues --- 0.16000 0.16000 0.16000 0.16065 0.16541 Eigenvalues --- 0.28286 0.34630 0.34636 0.34636 0.34636 Eigenvalues --- 0.34638 0.354431000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.35133236D-02 Quartic linear search produced a step of 0.00053. Iteration 1 RMS(Cart)= 0.00000643 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06473 -0.00000 0.00000 -0.00000 -0.00000 2.06473 R2 2.89038 0.00000 -0.00000 0.00000 0.00000 2.89038 R3 2.06416 -0.00000 0.00000 -0.00000 -0.00000 2.06416 R4 2.06538 -0.00000 -0.00000 -0.00000 -0.00000 2.06538 R5 2.06473 -0.00000 0.00000 -0.00000 -0.00000 2.06473 R6 2.06416 -0.00000 0.00000 -0.00000 -0.00000 2.06416 R7 2.06538 -0.00000 -0.00000 -0.00000 -0.00000 2.06538 A1 1.94402 -0.00000 -0.00000 0.00001 0.00001 1.94404 A2 1.88512 -0.00040 0.00000 -0.00000 -0.00000 1.88512 A3 1.86725 0.00041 -0.00000 -0.00000 -0.00000 1.86725 A4 1.94889 -0.00022 0.00000 0.00000 0.00000 1.94889 A5 1.93885 0.00022 -0.00000 0.00000 0.00000 1.93885 A6 1.87612 0.00000 0.00000 -0.00001 -0.00001 1.87611 A7 1.94402 -0.00000 -0.00000 0.00001 0.00001 1.94403 A8 1.94889 -0.00022 0.00000 0.00000 0.00000 1.94890 A9 1.93885 0.00022 -0.00000 0.00000 0.00000 1.93886 A10 1.88512 -0.00040 0.00000 -0.00000 -0.00000 1.88512 A11 1.86725 0.00041 -0.00000 -0.00000 -0.00000 1.86725 A12 1.87612 0.00000 0.00000 -0.00001 -0.00001 1.87611 D1 2.96706 0.00121 0.00000 0.00000 0.00000 2.96706 D2 -1.20688 0.00055 0.00000 0.00001 0.00001 -1.20688 D3 0.88732 0.00055 0.00000 -0.00001 -0.00000 0.88732 D4 -1.20688 0.00055 0.00000 0.00001 0.00001 -1.20687 D5 0.90237 -0.00012 0.00000 0.00001 0.00002 0.90238 D6 2.99657 -0.00011 0.00000 0.00000 0.00001 2.99658 D7 0.88732 0.00055 0.00000 -0.00001 -0.00000 0.88732 D8 2.99656 -0.00011 0.00000 0.00000 0.00001 2.99657 D9 -1.19241 -0.00011 0.00000 -0.00001 -0.00001 -1.19242 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000016 0.001800 YES RMS Displacement 0.000006 0.001200 YES Predicted change in Energy=-3.728594D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0926 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5295 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0923 -DE/DX = 0.0 ! ! R4 R(2,6) 1.093 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0926 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0923 -DE/DX = 0.0 ! ! R7 R(3,8) 1.093 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.3844 -DE/DX = 0.0 ! ! A2 A(1,2,5) 108.0097 -DE/DX = -0.0004 ! ! A3 A(1,2,6) 106.9857 -DE/DX = 0.0004 ! ! A4 A(3,2,5) 111.6632 -DE/DX = -0.0002 ! ! A5 A(3,2,6) 111.0878 -DE/DX = 0.0002 ! ! A6 A(5,2,6) 107.4935 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.3841 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.6634 -DE/DX = -0.0002 ! ! A9 A(2,3,8) 111.0882 -DE/DX = 0.0002 ! ! A10 A(4,3,7) 108.0095 -DE/DX = -0.0004 ! ! A11 A(4,3,8) 106.9855 -DE/DX = 0.0004 ! ! A12 A(7,3,8) 107.4935 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 169.9998 -DE/DX = 0.0012 ! ! D2 D(1,2,3,7) -69.1494 -DE/DX = 0.0005 ! ! D3 D(1,2,3,8) 50.8398 -DE/DX = 0.0005 ! ! D4 D(5,2,3,4) -69.1491 -DE/DX = 0.0005 ! ! D5 D(5,2,3,7) 51.7017 -DE/DX = -0.0001 ! ! D6 D(5,2,3,8) 171.6909 -DE/DX = -0.0001 ! ! D7 D(6,2,3,4) 50.8397 -DE/DX = 0.0005 ! ! D8 D(6,2,3,7) 171.6905 -DE/DX = -0.0001 ! ! D9 D(6,2,3,8) -68.3203 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00085679 RMS(Int)= 0.00126618 Iteration 2 RMS(Cart)= 0.00000104 RMS(Int)= 0.00126618 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126618 Iteration 1 RMS(Cart)= 0.00050459 RMS(Int)= 0.00074566 Iteration 2 RMS(Cart)= 0.00029724 RMS(Int)= 0.00083103 Iteration 3 RMS(Cart)= 0.00017509 RMS(Int)= 0.00094651 Iteration 4 RMS(Cart)= 0.00010314 RMS(Int)= 0.00102981 Iteration 5 RMS(Cart)= 0.00006076 RMS(Int)= 0.00108289 Iteration 6 RMS(Cart)= 0.00003579 RMS(Int)= 0.00111534 Iteration 7 RMS(Cart)= 0.00002108 RMS(Int)= 0.00113482 Iteration 8 RMS(Cart)= 0.00001242 RMS(Int)= 0.00114642 Iteration 9 RMS(Cart)= 0.00000732 RMS(Int)= 0.00115329 Iteration 10 RMS(Cart)= 0.00000431 RMS(Int)= 0.00115735 Iteration 11 RMS(Cart)= 0.00000254 RMS(Int)= 0.00115975 Iteration 12 RMS(Cart)= 0.00000150 RMS(Int)= 0.00116117 Iteration 13 RMS(Cart)= 0.00000088 RMS(Int)= 0.00116200 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.332996 -1.014852 0.871193 2 6 0 0.004884 -0.000630 1.096988 3 6 0 1.425141 0.000628 1.664713 4 1 0 1.825561 1.014852 1.734042 5 1 0 -0.707781 0.441575 1.796773 6 1 0 -0.049252 0.571642 0.167410 7 1 0 1.459059 -0.441572 2.662935 8 1 0 2.105146 -0.571641 1.028597 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092608 0.000000 3 C 2.179890 1.529524 0.000000 4 H 3.086029 2.179887 1.092608 0.000000 5 H 1.765883 1.092308 2.182025 2.598154 0.000000 6 H 1.758631 1.092951 2.177570 2.483082 1.762216 7 H 2.598163 2.182028 1.092308 1.765881 2.495072 8 H 2.483093 2.177575 1.092951 1.758630 3.086950 6 7 8 6 H 0.000000 7 H 3.086948 0.000000 8 H 2.586536 1.762216 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7358166 19.9407586 19.9373316 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1962634512 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000576 0.000091 -0.001440 Rot= 1.000000 -0.000008 0.000000 0.000019 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8581350837 A.U. after 6 cycles NFock= 6 Conv=0.29D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000434844 -0.000101098 0.001098214 2 6 0.000426651 0.000153503 -0.001044864 3 6 0.000411214 -0.000153506 -0.001051064 4 1 -0.000441990 0.000101119 0.001095309 5 1 -0.000011521 0.000168942 -0.000017654 6 1 0.000034648 -0.000170588 -0.000029505 7 1 0.000020637 -0.000169020 -0.000004984 8 1 -0.000004795 0.000170649 -0.000045453 ------------------------------------------------------------------- Cartesian Forces: Max 0.001098214 RMS 0.000479834 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000915667 RMS 0.000275564 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 342 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01351 0.05327 0.05356 0.05398 0.15962 Eigenvalues --- 0.16000 0.16000 0.16000 0.16065 0.16540 Eigenvalues --- 0.28286 0.34630 0.34636 0.34636 0.34636 Eigenvalues --- 0.34638 0.354431000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.00589904D-06 EMin= 1.35142771D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00287487 RMS(Int)= 0.00000660 Iteration 2 RMS(Cart)= 0.00000594 RMS(Int)= 0.00000128 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000128 Iteration 1 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000075 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06473 0.00000 0.00000 0.00001 0.00001 2.06474 R2 2.89038 -0.00002 0.00000 -0.00014 -0.00014 2.89024 R3 2.06416 0.00006 0.00000 0.00004 0.00004 2.06420 R4 2.06538 -0.00007 0.00000 -0.00002 -0.00002 2.06536 R5 2.06473 0.00000 0.00000 0.00001 0.00001 2.06474 R6 2.06416 0.00006 0.00000 0.00004 0.00004 2.06420 R7 2.06538 -0.00007 0.00000 -0.00002 -0.00002 2.06536 A1 1.94402 -0.00001 0.00000 -0.00004 -0.00005 1.94397 A2 1.88223 -0.00026 0.00000 0.00252 0.00252 1.88475 A3 1.87020 0.00027 0.00000 -0.00249 -0.00249 1.86771 A4 1.94733 -0.00015 0.00000 0.00129 0.00129 1.94862 A5 1.94041 0.00015 0.00000 -0.00137 -0.00137 1.93904 A6 1.87611 0.00000 0.00000 0.00005 0.00005 1.87617 A7 1.94402 -0.00001 0.00000 -0.00004 -0.00005 1.94397 A8 1.94734 -0.00015 0.00000 0.00129 0.00129 1.94863 A9 1.94042 0.00015 0.00000 -0.00137 -0.00137 1.93905 A10 1.88223 -0.00026 0.00000 0.00252 0.00252 1.88475 A11 1.87020 0.00027 0.00000 -0.00249 -0.00249 1.86771 A12 1.87611 0.00000 0.00000 0.00005 0.00005 1.87617 D1 2.97578 0.00092 0.00000 0.00000 0.00000 2.97578 D2 -1.20294 0.00047 0.00000 0.00408 0.00408 -1.19885 D3 0.89128 0.00047 0.00000 0.00409 0.00409 0.89537 D4 -1.20293 0.00047 0.00000 0.00408 0.00408 -1.19885 D5 0.90154 0.00002 0.00000 0.00816 0.00816 0.90970 D6 2.99575 0.00002 0.00000 0.00817 0.00817 3.00392 D7 0.89128 0.00047 0.00000 0.00409 0.00409 0.89537 D8 2.99575 0.00002 0.00000 0.00817 0.00817 3.00392 D9 -1.19322 0.00003 0.00000 0.00818 0.00818 -1.18504 Item Value Threshold Converged? Maximum Force 0.000115 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.006423 0.001800 NO RMS Displacement 0.002875 0.001200 NO Predicted change in Energy=-2.508925D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.333298 -1.014985 0.872428 2 6 0 0.004451 -0.000701 1.098172 3 6 0 1.424638 0.000699 1.665869 4 1 0 1.824929 1.014985 1.735145 5 1 0 -0.708638 0.444974 1.795350 6 1 0 -0.047401 0.568380 0.166518 7 1 0 1.460661 -0.444971 2.662494 8 1 0 2.104420 -0.568379 1.026675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092615 0.000000 3 C 2.179794 1.529448 0.000000 4 H 3.085936 2.179792 1.092615 0.000000 5 H 1.767526 1.092328 2.182891 2.597595 0.000000 6 H 1.757012 1.092941 2.176514 2.483076 1.762260 7 H 2.597603 2.182894 1.092329 1.767524 2.499960 8 H 2.483086 2.176519 1.092942 1.757011 3.087238 6 7 8 6 H 0.000000 7 H 3.087237 0.000000 8 H 2.581166 1.762260 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7329719 19.9434000 19.9384218 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1972260974 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000491 -0.000066 0.001228 Rot= 1.000000 0.000006 0.000000 -0.000014 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8581375897 A.U. after 6 cycles NFock= 6 Conv=0.32D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000539908 -0.000120210 0.001348473 2 6 0.000539729 0.000181439 -0.001348675 3 6 0.000538692 -0.000181438 -0.001349165 4 1 -0.000538391 0.000120215 0.001349040 5 1 -0.000000280 0.000000067 -0.000000576 6 1 -0.000000742 0.000000228 0.000000521 7 1 0.000000741 -0.000000139 -0.000000329 8 1 0.000000158 -0.000000162 0.000000710 ------------------------------------------------------------------- Cartesian Forces: Max 0.001349165 RMS 0.000596345 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001151526 RMS 0.000339475 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 342 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.51D-06 DEPred=-2.51D-06 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 1.91D-02 DXNew= 5.0454D-01 5.7401D-02 Trust test= 9.99D-01 RLast= 1.91D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01353 0.05313 0.05356 0.05412 0.15959 Eigenvalues --- 0.16000 0.16000 0.16000 0.16065 0.16541 Eigenvalues --- 0.28286 0.34630 0.34636 0.34636 0.34636 Eigenvalues --- 0.34638 0.354421000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.35309059D-02 Quartic linear search produced a step of 0.00054. Iteration 1 RMS(Cart)= 0.00000622 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06474 -0.00000 0.00000 -0.00000 -0.00000 2.06474 R2 2.89024 0.00000 -0.00000 0.00000 0.00000 2.89024 R3 2.06420 -0.00000 0.00000 -0.00000 -0.00000 2.06420 R4 2.06536 -0.00000 -0.00000 -0.00000 -0.00000 2.06536 R5 2.06474 -0.00000 0.00000 -0.00000 -0.00000 2.06474 R6 2.06420 -0.00000 0.00000 -0.00000 -0.00000 2.06420 R7 2.06536 -0.00000 -0.00000 -0.00000 -0.00000 2.06536 A1 1.94397 -0.00000 -0.00000 0.00001 0.00001 1.94398 A2 1.88475 -0.00038 0.00000 -0.00000 -0.00000 1.88475 A3 1.86771 0.00039 -0.00000 -0.00000 -0.00000 1.86771 A4 1.94862 -0.00021 0.00000 0.00000 0.00000 1.94863 A5 1.93904 0.00021 -0.00000 0.00000 0.00000 1.93904 A6 1.87617 0.00000 0.00000 -0.00001 -0.00001 1.87616 A7 1.94397 -0.00000 -0.00000 0.00001 0.00001 1.94398 A8 1.94863 -0.00021 0.00000 0.00000 0.00000 1.94863 A9 1.93905 0.00021 -0.00000 0.00000 0.00000 1.93905 A10 1.88475 -0.00038 0.00000 -0.00000 -0.00000 1.88475 A11 1.86771 0.00039 -0.00000 -0.00000 -0.00000 1.86771 A12 1.87617 0.00000 0.00000 -0.00001 -0.00001 1.87616 D1 2.97578 0.00115 0.00000 0.00000 0.00000 2.97578 D2 -1.19885 0.00052 0.00000 0.00001 0.00001 -1.19885 D3 0.89537 0.00052 0.00000 -0.00000 -0.00000 0.89537 D4 -1.19885 0.00052 0.00000 0.00001 0.00001 -1.19884 D5 0.90970 -0.00011 0.00000 0.00001 0.00002 0.90972 D6 3.00392 -0.00011 0.00000 0.00000 0.00001 3.00393 D7 0.89537 0.00052 0.00000 -0.00000 -0.00000 0.89537 D8 3.00392 -0.00011 0.00000 0.00000 0.00001 3.00392 D9 -1.18504 -0.00011 0.00000 -0.00001 -0.00001 -1.18505 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000016 0.001800 YES RMS Displacement 0.000006 0.001200 YES Predicted change in Energy=-3.557293D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0926 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5294 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0923 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0929 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0926 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0923 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0929 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.3814 -DE/DX = 0.0 ! ! A2 A(1,2,5) 107.9884 -DE/DX = -0.0004 ! ! A3 A(1,2,6) 107.0121 -DE/DX = 0.0004 ! ! A4 A(3,2,5) 111.6479 -DE/DX = -0.0002 ! ! A5 A(3,2,6) 111.0989 -DE/DX = 0.0002 ! ! A6 A(5,2,6) 107.4965 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.3812 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.6482 -DE/DX = -0.0002 ! ! A9 A(2,3,8) 111.0993 -DE/DX = 0.0002 ! ! A10 A(4,3,7) 107.9882 -DE/DX = -0.0004 ! ! A11 A(4,3,8) 107.012 -DE/DX = 0.0004 ! ! A12 A(7,3,8) 107.4965 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 170.4998 -DE/DX = 0.0012 ! ! D2 D(1,2,3,7) -68.6893 -DE/DX = 0.0005 ! ! D3 D(1,2,3,8) 51.301 -DE/DX = 0.0005 ! ! D4 D(5,2,3,4) -68.689 -DE/DX = 0.0005 ! ! D5 D(5,2,3,7) 52.1219 -DE/DX = -0.0001 ! ! D6 D(5,2,3,8) 172.1121 -DE/DX = -0.0001 ! ! D7 D(6,2,3,4) 51.3008 -DE/DX = 0.0005 ! ! D8 D(6,2,3,7) 172.1118 -DE/DX = -0.0001 ! ! D9 D(6,2,3,8) -67.898 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00085690 RMS(Int)= 0.00126620 Iteration 2 RMS(Cart)= 0.00000104 RMS(Int)= 0.00126620 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126620 Iteration 1 RMS(Cart)= 0.00050466 RMS(Int)= 0.00074569 Iteration 2 RMS(Cart)= 0.00029729 RMS(Int)= 0.00083106 Iteration 3 RMS(Cart)= 0.00017513 RMS(Int)= 0.00094655 Iteration 4 RMS(Cart)= 0.00010316 RMS(Int)= 0.00102986 Iteration 5 RMS(Cart)= 0.00006077 RMS(Int)= 0.00108295 Iteration 6 RMS(Cart)= 0.00003580 RMS(Int)= 0.00111540 Iteration 7 RMS(Cart)= 0.00002109 RMS(Int)= 0.00113488 Iteration 8 RMS(Cart)= 0.00001242 RMS(Int)= 0.00114648 Iteration 9 RMS(Cart)= 0.00000732 RMS(Int)= 0.00115336 Iteration 10 RMS(Cart)= 0.00000431 RMS(Int)= 0.00115742 Iteration 11 RMS(Cart)= 0.00000254 RMS(Int)= 0.00115982 Iteration 12 RMS(Cart)= 0.00000150 RMS(Int)= 0.00116123 Iteration 13 RMS(Cart)= 0.00000088 RMS(Int)= 0.00116207 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.334503 -1.015205 0.875118 2 6 0 0.004999 -0.000609 1.096799 3 6 0 1.425188 0.000607 1.664497 4 1 0 1.823947 1.015204 1.737925 5 1 0 -0.706850 0.445013 1.795278 6 1 0 -0.048545 0.568515 0.165267 7 1 0 1.459415 -0.445010 2.661209 8 1 0 2.106111 -0.568514 1.026558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092616 0.000000 3 C 2.179794 1.529451 0.000000 4 H 3.086406 2.179792 1.092616 0.000000 5 H 1.765665 1.092328 2.181785 2.594868 0.000000 6 H 1.758929 1.092941 2.177636 2.485762 1.762258 7 H 2.594876 2.181788 1.092328 1.765663 2.496934 8 H 2.485772 2.177641 1.092942 1.758927 3.087218 6 7 8 6 H 0.000000 7 H 3.087216 0.000000 8 H 2.584028 1.762259 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7322123 19.9423526 19.9393379 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1971275114 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000576 0.000086 -0.001441 Rot= 1.000000 -0.000007 0.000000 0.000018 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8581589357 A.U. after 6 cycles NFock= 6 Conv=0.29D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000408695 -0.000090175 0.001032328 2 6 0.000400032 0.000136919 -0.000979324 3 6 0.000385319 -0.000136920 -0.000985233 4 1 -0.000415513 0.000090194 0.001029548 5 1 -0.000011293 0.000169017 -0.000018255 6 1 0.000034189 -0.000170551 -0.000028840 7 1 0.000020884 -0.000169090 -0.000005573 8 1 -0.000004923 0.000170607 -0.000044651 ------------------------------------------------------------------- Cartesian Forces: Max 0.001032328 RMS 0.000450817 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000859191 RMS 0.000259273 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 343 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01353 0.05329 0.05356 0.05396 0.15962 Eigenvalues --- 0.16000 0.16000 0.16000 0.16065 0.16540 Eigenvalues --- 0.28286 0.34630 0.34636 0.34636 0.34636 Eigenvalues --- 0.34638 0.354421000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.99320586D-06 EMin= 1.35318103D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00286941 RMS(Int)= 0.00000657 Iteration 2 RMS(Cart)= 0.00000592 RMS(Int)= 0.00000127 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000127 Iteration 1 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000075 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06474 0.00000 0.00000 0.00001 0.00001 2.06476 R2 2.89024 -0.00002 0.00000 -0.00014 -0.00014 2.89011 R3 2.06420 0.00006 0.00000 0.00004 0.00004 2.06424 R4 2.06536 -0.00007 0.00000 -0.00002 -0.00002 2.06534 R5 2.06474 0.00000 0.00000 0.00001 0.00001 2.06476 R6 2.06420 0.00006 0.00000 0.00004 0.00004 2.06424 R7 2.06536 -0.00007 0.00000 -0.00002 -0.00002 2.06534 A1 1.94397 -0.00001 0.00000 -0.00004 -0.00005 1.94392 A2 1.88186 -0.00024 0.00000 0.00252 0.00252 1.88437 A3 1.87067 0.00025 0.00000 -0.00248 -0.00249 1.86818 A4 1.94707 -0.00014 0.00000 0.00129 0.00129 1.94836 A5 1.94061 0.00014 0.00000 -0.00136 -0.00137 1.93924 A6 1.87617 0.00000 0.00000 0.00005 0.00005 1.87622 A7 1.94397 -0.00001 0.00000 -0.00004 -0.00005 1.94392 A8 1.94707 -0.00014 0.00000 0.00129 0.00129 1.94836 A9 1.94061 0.00014 0.00000 -0.00137 -0.00137 1.93925 A10 1.88185 -0.00024 0.00000 0.00252 0.00252 1.88437 A11 1.87066 0.00025 0.00000 -0.00248 -0.00249 1.86818 A12 1.87617 0.00000 0.00000 0.00005 0.00005 1.87622 D1 2.98451 0.00086 0.00000 0.00000 0.00000 2.98451 D2 -1.19491 0.00044 0.00000 0.00407 0.00408 -1.19083 D3 0.89933 0.00045 0.00000 0.00408 0.00408 0.90341 D4 -1.19490 0.00044 0.00000 0.00407 0.00408 -1.19083 D5 0.90887 0.00003 0.00000 0.00815 0.00815 0.91702 D6 3.00311 0.00003 0.00000 0.00816 0.00816 3.01126 D7 0.89933 0.00045 0.00000 0.00408 0.00408 0.90341 D8 3.00310 0.00003 0.00000 0.00816 0.00816 3.01125 D9 -1.18585 0.00004 0.00000 0.00816 0.00816 -1.17769 Item Value Threshold Converged? Maximum Force 0.000115 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.006407 0.001800 NO RMS Displacement 0.002870 0.001200 NO Predicted change in Energy=-2.502289D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.334812 -1.015331 0.876348 2 6 0 0.004566 -0.000676 1.097980 3 6 0 1.424688 0.000674 1.665651 4 1 0 1.823324 1.015331 1.739029 5 1 0 -0.707701 0.448403 1.793845 6 1 0 -0.046703 0.565255 0.164388 7 1 0 1.461019 -0.448401 2.660758 8 1 0 2.105382 -0.565254 1.024651 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092622 0.000000 3 C 2.179703 1.529379 0.000000 4 H 3.086318 2.179701 1.092622 0.000000 5 H 1.767305 1.092348 2.182654 2.594321 0.000000 6 H 1.757312 1.092931 2.176587 2.485772 1.762300 7 H 2.594328 2.182657 1.092349 1.767303 2.501828 8 H 2.485782 2.176592 1.092932 1.757310 3.087491 6 7 8 6 H 0.000000 7 H 3.087489 0.000000 8 H 2.578676 1.762301 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7294949 19.9448649 19.9403804 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1980441942 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000490 -0.000063 0.001226 Rot= 1.000000 0.000005 0.000000 -0.000013 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8581614352 A.U. after 6 cycles NFock= 6 Conv=0.32D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000513332 -0.000108217 0.001282083 2 6 0.000513112 0.000163281 -0.001282284 3 6 0.000512210 -0.000163280 -0.001282720 4 1 -0.000511876 0.000108221 0.001282619 5 1 -0.000000265 0.000000066 -0.000000563 6 1 -0.000000717 0.000000210 0.000000507 7 1 0.000000719 -0.000000132 -0.000000328 8 1 0.000000149 -0.000000149 0.000000688 ------------------------------------------------------------------- Cartesian Forces: Max 0.001282720 RMS 0.000566656 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001094433 RMS 0.000322650 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 343 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.50D-06 DEPred=-2.50D-06 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 1.91D-02 DXNew= 5.0454D-01 5.7291D-02 Trust test= 9.99D-01 RLast= 1.91D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01355 0.05315 0.05357 0.05410 0.15960 Eigenvalues --- 0.16000 0.16000 0.16000 0.16065 0.16541 Eigenvalues --- 0.28287 0.34630 0.34636 0.34636 0.34636 Eigenvalues --- 0.34638 0.354411000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.35476746D-02 Quartic linear search produced a step of 0.00054. Iteration 1 RMS(Cart)= 0.00000601 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06476 -0.00000 0.00000 -0.00000 -0.00000 2.06476 R2 2.89011 0.00000 -0.00000 0.00000 0.00000 2.89011 R3 2.06424 -0.00000 0.00000 -0.00000 -0.00000 2.06424 R4 2.06534 -0.00000 -0.00000 -0.00000 -0.00000 2.06534 R5 2.06476 -0.00000 0.00000 -0.00000 -0.00000 2.06476 R6 2.06424 -0.00000 0.00000 -0.00000 -0.00000 2.06424 R7 2.06534 -0.00000 -0.00000 -0.00000 -0.00000 2.06534 A1 1.94392 -0.00000 -0.00000 0.00001 0.00001 1.94394 A2 1.88437 -0.00036 0.00000 -0.00000 -0.00000 1.88437 A3 1.86818 0.00037 -0.00000 -0.00000 -0.00000 1.86818 A4 1.94836 -0.00020 0.00000 0.00000 0.00000 1.94836 A5 1.93924 0.00020 -0.00000 0.00000 0.00000 1.93924 A6 1.87622 0.00000 0.00000 -0.00001 -0.00001 1.87621 A7 1.94392 -0.00000 -0.00000 0.00001 0.00001 1.94393 A8 1.94836 -0.00020 0.00000 0.00000 0.00000 1.94836 A9 1.93925 0.00020 -0.00000 0.00000 0.00000 1.93925 A10 1.88437 -0.00036 0.00000 -0.00000 -0.00000 1.88437 A11 1.86818 0.00037 -0.00000 -0.00000 -0.00000 1.86817 A12 1.87622 0.00000 0.00000 -0.00001 -0.00001 1.87621 D1 2.98451 0.00109 0.00000 0.00000 0.00000 2.98451 D2 -1.19083 0.00049 0.00000 0.00001 0.00001 -1.19082 D3 0.90341 0.00050 0.00000 -0.00000 -0.00000 0.90341 D4 -1.19083 0.00049 0.00000 0.00001 0.00001 -1.19082 D5 0.91702 -0.00011 0.00000 0.00001 0.00002 0.91703 D6 3.01126 -0.00010 0.00000 0.00000 0.00001 3.01127 D7 0.90341 0.00050 0.00000 -0.00000 -0.00000 0.90341 D8 3.01125 -0.00010 0.00000 0.00000 0.00001 3.01126 D9 -1.17769 -0.00010 0.00000 -0.00001 -0.00001 -1.17769 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000015 0.001800 YES RMS Displacement 0.000006 0.001200 YES Predicted change in Energy=-3.383818D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0926 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5294 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0923 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0929 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0926 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0923 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0929 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.3787 -DE/DX = 0.0 ! ! A2 A(1,2,5) 107.9667 -DE/DX = -0.0004 ! ! A3 A(1,2,6) 107.0388 -DE/DX = 0.0004 ! ! A4 A(3,2,5) 111.6326 -DE/DX = -0.0002 ! ! A5 A(3,2,6) 111.1103 -DE/DX = 0.0002 ! ! A6 A(5,2,6) 107.4994 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.3785 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.6328 -DE/DX = -0.0002 ! ! A9 A(2,3,8) 111.1107 -DE/DX = 0.0002 ! ! A10 A(4,3,7) 107.9665 -DE/DX = -0.0004 ! ! A11 A(4,3,8) 107.0386 -DE/DX = 0.0004 ! ! A12 A(7,3,8) 107.4994 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 170.9998 -DE/DX = 0.0011 ! ! D2 D(1,2,3,7) -68.2296 -DE/DX = 0.0005 ! ! D3 D(1,2,3,8) 51.7616 -DE/DX = 0.0005 ! ! D4 D(5,2,3,4) -68.2293 -DE/DX = 0.0005 ! ! D5 D(5,2,3,7) 52.5413 -DE/DX = -0.0001 ! ! D6 D(5,2,3,8) 172.5325 -DE/DX = -0.0001 ! ! D7 D(6,2,3,4) 51.7615 -DE/DX = 0.0005 ! ! D8 D(6,2,3,7) 172.5321 -DE/DX = -0.0001 ! ! D9 D(6,2,3,8) -67.4767 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00085700 RMS(Int)= 0.00126622 Iteration 2 RMS(Cart)= 0.00000104 RMS(Int)= 0.00126621 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126621 Iteration 1 RMS(Cart)= 0.00050474 RMS(Int)= 0.00074572 Iteration 2 RMS(Cart)= 0.00029734 RMS(Int)= 0.00083109 Iteration 3 RMS(Cart)= 0.00017516 RMS(Int)= 0.00094659 Iteration 4 RMS(Cart)= 0.00010318 RMS(Int)= 0.00102990 Iteration 5 RMS(Cart)= 0.00006079 RMS(Int)= 0.00108300 Iteration 6 RMS(Cart)= 0.00003581 RMS(Int)= 0.00111545 Iteration 7 RMS(Cart)= 0.00002109 RMS(Int)= 0.00113494 Iteration 8 RMS(Cart)= 0.00001243 RMS(Int)= 0.00114654 Iteration 9 RMS(Cart)= 0.00000732 RMS(Int)= 0.00115342 Iteration 10 RMS(Cart)= 0.00000431 RMS(Int)= 0.00115748 Iteration 11 RMS(Cart)= 0.00000254 RMS(Int)= 0.00115988 Iteration 12 RMS(Cart)= 0.00000150 RMS(Int)= 0.00116130 Iteration 13 RMS(Cart)= 0.00000088 RMS(Int)= 0.00116213 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.336012 -1.015538 0.879042 2 6 0 0.005113 -0.000589 1.096606 3 6 0 1.425237 0.000587 1.664279 4 1 0 1.822336 1.015538 1.741808 5 1 0 -0.705915 0.448438 1.793772 6 1 0 -0.047851 0.565386 0.163136 7 1 0 1.459776 -0.448435 2.659473 8 1 0 2.107077 -0.565385 1.024536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092623 0.000000 3 C 2.179703 1.529381 0.000000 4 H 3.086763 2.179701 1.092623 0.000000 5 H 1.765442 1.092348 2.181547 2.591593 0.000000 6 H 1.759227 1.092931 2.177709 2.488462 1.762298 7 H 2.591601 2.181550 1.092349 1.765440 2.498807 8 H 2.488471 2.177714 1.092932 1.759225 3.087472 6 7 8 6 H 0.000000 7 H 3.087470 0.000000 8 H 2.581543 1.762299 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7287863 19.9438698 19.9412443 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1979492099 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000576 0.000082 -0.001441 Rot= 1.000000 -0.000007 0.000000 0.000017 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8581815700 A.U. after 6 cycles NFock= 6 Conv=0.29D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000382241 -0.000079816 0.000965672 2 6 0.000373097 0.000121184 -0.000913008 3 6 0.000359120 -0.000121183 -0.000918623 4 1 -0.000388728 0.000079833 0.000963017 5 1 -0.000011068 0.000169094 -0.000018860 6 1 0.000033735 -0.000170513 -0.000028180 7 1 0.000021137 -0.000169160 -0.000006163 8 1 -0.000005052 0.000170562 -0.000043855 ------------------------------------------------------------------- Cartesian Forces: Max 0.000965672 RMS 0.000421559 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000802112 RMS 0.000242857 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 344 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01355 0.05332 0.05357 0.05394 0.15963 Eigenvalues --- 0.16000 0.16000 0.16000 0.16065 0.16540 Eigenvalues --- 0.28287 0.34630 0.34636 0.34636 0.34636 Eigenvalues --- 0.34638 0.354411000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.98119926D-06 EMin= 1.35485294D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00286423 RMS(Int)= 0.00000655 Iteration 2 RMS(Cart)= 0.00000589 RMS(Int)= 0.00000127 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000127 Iteration 1 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000075 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06476 0.00000 0.00000 0.00001 0.00001 2.06477 R2 2.89011 -0.00001 0.00000 -0.00013 -0.00013 2.88998 R3 2.06424 0.00006 0.00000 0.00004 0.00004 2.06428 R4 2.06534 -0.00007 0.00000 -0.00002 -0.00002 2.06532 R5 2.06476 0.00000 0.00000 0.00001 0.00001 2.06477 R6 2.06424 0.00006 0.00000 0.00004 0.00004 2.06428 R7 2.06534 -0.00007 0.00000 -0.00002 -0.00002 2.06532 A1 1.94392 -0.00001 0.00000 -0.00004 -0.00004 1.94388 A2 1.88148 -0.00023 0.00000 0.00252 0.00251 1.88399 A3 1.87113 0.00023 0.00000 -0.00248 -0.00248 1.86865 A4 1.94680 -0.00013 0.00000 0.00129 0.00129 1.94809 A5 1.94080 0.00013 0.00000 -0.00136 -0.00136 1.93944 A6 1.87622 0.00000 0.00000 0.00005 0.00005 1.87627 A7 1.94392 -0.00001 0.00000 -0.00004 -0.00004 1.94387 A8 1.94680 -0.00013 0.00000 0.00129 0.00129 1.94809 A9 1.94081 0.00013 0.00000 -0.00136 -0.00136 1.93945 A10 1.88147 -0.00023 0.00000 0.00252 0.00251 1.88399 A11 1.87113 0.00023 0.00000 -0.00248 -0.00248 1.86864 A12 1.87622 0.00000 0.00000 0.00005 0.00005 1.87626 D1 2.99323 0.00080 0.00000 0.00000 0.00000 2.99324 D2 -1.18688 0.00042 0.00000 0.00407 0.00407 -1.18281 D3 0.90737 0.00042 0.00000 0.00407 0.00407 0.91144 D4 -1.18688 0.00042 0.00000 0.00407 0.00407 -1.18281 D5 0.91619 0.00003 0.00000 0.00813 0.00813 0.92432 D6 3.01044 0.00004 0.00000 0.00814 0.00814 3.01858 D7 0.90737 0.00042 0.00000 0.00407 0.00407 0.91144 D8 3.01044 0.00004 0.00000 0.00814 0.00814 3.01858 D9 -1.17850 0.00004 0.00000 0.00815 0.00815 -1.17035 Item Value Threshold Converged? Maximum Force 0.000114 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.006391 0.001800 NO RMS Displacement 0.002864 0.001200 NO Predicted change in Energy=-2.495993D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.336329 -1.015658 0.880266 2 6 0 0.004679 -0.000652 1.097785 3 6 0 1.424740 0.000650 1.665432 4 1 0 1.821722 1.015658 1.742913 5 1 0 -0.706761 0.451820 1.792329 6 1 0 -0.046019 0.562126 0.162271 7 1 0 1.461383 -0.451817 2.659011 8 1 0 2.106346 -0.562125 1.022645 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092629 0.000000 3 C 2.179617 1.529312 0.000000 4 H 3.086678 2.179614 1.092629 0.000000 5 H 1.767079 1.092369 2.182419 2.591058 0.000000 6 H 1.757612 1.092921 2.176667 2.488489 1.762339 7 H 2.591065 2.182422 1.092369 1.767077 2.503707 8 H 2.488498 2.176672 1.092921 1.757611 3.087728 6 7 8 6 H 0.000000 7 H 3.087727 0.000000 8 H 2.576210 1.762339 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7261972 19.9462525 19.9422383 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1988196026 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000489 -0.000059 0.001224 Rot= 1.000000 0.000005 0.000000 -0.000012 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8581840634 A.U. after 6 cycles NFock= 6 Conv=0.32D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000486460 -0.000096798 0.001214956 2 6 0.000486198 0.000145995 -0.001215155 3 6 0.000485435 -0.000145994 -0.001215536 4 1 -0.000485067 0.000096801 0.001215456 5 1 -0.000000249 0.000000067 -0.000000551 6 1 -0.000000692 0.000000190 0.000000491 7 1 0.000000696 -0.000000123 -0.000000326 8 1 0.000000140 -0.000000137 0.000000665 ------------------------------------------------------------------- Cartesian Forces: Max 0.001215536 RMS 0.000536692 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001036770 RMS 0.000305656 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 344 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.49D-06 DEPred=-2.50D-06 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 1.91D-02 DXNew= 5.0454D-01 5.7187D-02 Trust test= 9.99D-01 RLast= 1.91D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01356 0.05318 0.05357 0.05408 0.15960 Eigenvalues --- 0.16000 0.16000 0.16000 0.16065 0.16541 Eigenvalues --- 0.28288 0.34630 0.34636 0.34636 0.34636 Eigenvalues --- 0.34638 0.354411000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.35636214D-02 Quartic linear search produced a step of 0.00054. Iteration 1 RMS(Cart)= 0.00000580 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06477 -0.00000 0.00000 -0.00000 -0.00000 2.06477 R2 2.88998 0.00000 -0.00000 0.00000 0.00000 2.88999 R3 2.06428 -0.00000 0.00000 -0.00000 -0.00000 2.06428 R4 2.06532 -0.00000 -0.00000 -0.00000 -0.00000 2.06532 R5 2.06477 -0.00000 0.00000 -0.00000 -0.00000 2.06477 R6 2.06428 -0.00000 0.00000 -0.00000 -0.00000 2.06428 R7 2.06532 -0.00000 -0.00000 -0.00000 -0.00000 2.06532 A1 1.94388 -0.00000 -0.00000 0.00001 0.00001 1.94389 A2 1.88399 -0.00034 0.00000 -0.00000 -0.00000 1.88399 A3 1.86865 0.00035 -0.00000 -0.00000 -0.00000 1.86864 A4 1.94809 -0.00018 0.00000 0.00000 0.00000 1.94809 A5 1.93944 0.00019 -0.00000 0.00000 0.00000 1.93944 A6 1.87627 0.00000 0.00000 -0.00001 -0.00001 1.87626 A7 1.94387 -0.00000 -0.00000 0.00001 0.00001 1.94389 A8 1.94809 -0.00018 0.00000 0.00000 0.00000 1.94809 A9 1.93945 0.00019 -0.00000 0.00000 0.00000 1.93945 A10 1.88399 -0.00034 0.00000 -0.00000 -0.00000 1.88398 A11 1.86864 0.00035 -0.00000 -0.00000 -0.00000 1.86864 A12 1.87626 0.00000 0.00000 -0.00001 -0.00001 1.87626 D1 2.99324 0.00104 0.00000 0.00000 0.00000 2.99324 D2 -1.18281 0.00047 0.00000 0.00001 0.00001 -1.18281 D3 0.91144 0.00047 0.00000 -0.00000 -0.00000 0.91144 D4 -1.18281 0.00047 0.00000 0.00001 0.00001 -1.18280 D5 0.92432 -0.00010 0.00000 0.00001 0.00001 0.92434 D6 3.01858 -0.00010 0.00000 0.00000 0.00001 3.01859 D7 0.91144 0.00047 0.00000 -0.00000 -0.00000 0.91144 D8 3.01858 -0.00010 0.00000 0.00000 0.00001 3.01858 D9 -1.17035 -0.00010 0.00000 -0.00001 -0.00000 -1.17036 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000014 0.001800 YES RMS Displacement 0.000006 0.001200 YES Predicted change in Energy=-3.208267D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0926 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5293 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0924 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0929 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0926 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0924 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0929 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.376 -DE/DX = 0.0 ! ! A2 A(1,2,5) 107.9446 -DE/DX = -0.0003 ! ! A3 A(1,2,6) 107.0655 -DE/DX = 0.0004 ! ! A4 A(3,2,5) 111.6171 -DE/DX = -0.0002 ! ! A5 A(3,2,6) 111.122 -DE/DX = 0.0002 ! ! A6 A(5,2,6) 107.5021 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.3758 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.6173 -DE/DX = -0.0002 ! ! A9 A(2,3,8) 111.1223 -DE/DX = 0.0002 ! ! A10 A(4,3,7) 107.9444 -DE/DX = -0.0003 ! ! A11 A(4,3,8) 107.0653 -DE/DX = 0.0004 ! ! A12 A(7,3,8) 107.5021 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 171.4998 -DE/DX = 0.001 ! ! D2 D(1,2,3,7) -67.7703 -DE/DX = 0.0005 ! ! D3 D(1,2,3,8) 52.2219 -DE/DX = 0.0005 ! ! D4 D(5,2,3,4) -67.77 -DE/DX = 0.0005 ! ! D5 D(5,2,3,7) 52.9599 -DE/DX = -0.0001 ! ! D6 D(5,2,3,8) 172.952 -DE/DX = -0.0001 ! ! D7 D(6,2,3,4) 52.2218 -DE/DX = 0.0005 ! ! D8 D(6,2,3,7) 172.9517 -DE/DX = -0.0001 ! ! D9 D(6,2,3,8) -67.0562 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00085709 RMS(Int)= 0.00126623 Iteration 2 RMS(Cart)= 0.00000104 RMS(Int)= 0.00126623 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126623 Iteration 1 RMS(Cart)= 0.00050480 RMS(Int)= 0.00074575 Iteration 2 RMS(Cart)= 0.00029738 RMS(Int)= 0.00083112 Iteration 3 RMS(Cart)= 0.00017519 RMS(Int)= 0.00094662 Iteration 4 RMS(Cart)= 0.00010321 RMS(Int)= 0.00102995 Iteration 5 RMS(Cart)= 0.00006080 RMS(Int)= 0.00108305 Iteration 6 RMS(Cart)= 0.00003582 RMS(Int)= 0.00111550 Iteration 7 RMS(Cart)= 0.00002110 RMS(Int)= 0.00113500 Iteration 8 RMS(Cart)= 0.00001243 RMS(Int)= 0.00114660 Iteration 9 RMS(Cart)= 0.00000732 RMS(Int)= 0.00115348 Iteration 10 RMS(Cart)= 0.00000431 RMS(Int)= 0.00115754 Iteration 11 RMS(Cart)= 0.00000254 RMS(Int)= 0.00115994 Iteration 12 RMS(Cart)= 0.00000150 RMS(Int)= 0.00116136 Iteration 13 RMS(Cart)= 0.00000088 RMS(Int)= 0.00116219 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.337523 -1.015853 0.882963 2 6 0 0.005227 -0.000569 1.096411 3 6 0 1.425290 0.000568 1.664059 4 1 0 1.820728 1.015853 1.745691 5 1 0 -0.704976 0.451849 1.792254 6 1 0 -0.047170 0.562252 0.161017 7 1 0 1.460142 -0.451847 2.657727 8 1 0 2.108044 -0.562251 1.022531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092629 0.000000 3 C 2.179617 1.529314 0.000000 4 H 3.087098 2.179615 1.092630 0.000000 5 H 1.765214 1.092368 2.181312 2.588329 0.000000 6 H 1.759525 1.092921 2.177788 2.491182 1.762337 7 H 2.588337 2.181315 1.092369 1.765212 2.500689 8 H 2.491191 2.177793 1.092921 1.759524 3.087711 6 7 8 6 H 0.000000 7 H 3.087709 0.000000 8 H 2.579082 1.762337 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7255402 19.9453097 19.9430499 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1987282709 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000576 0.000077 -0.001442 Rot= 1.000000 -0.000006 0.000000 0.000016 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8582029747 A.U. after 6 cycles NFock= 6 Conv=0.29D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000355497 -0.000070033 0.000898288 2 6 0.000345863 0.000106319 -0.000845958 3 6 0.000332631 -0.000106315 -0.000851274 4 1 -0.000361650 0.000070047 0.000895757 5 1 -0.000010846 0.000169173 -0.000019470 6 1 0.000033286 -0.000170473 -0.000027524 7 1 0.000021395 -0.000169230 -0.000006754 8 1 -0.000005183 0.000170514 -0.000043065 ------------------------------------------------------------------- Cartesian Forces: Max 0.000898288 RMS 0.000392089 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000744464 RMS 0.000226337 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 345 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01356 0.05335 0.05357 0.05392 0.15963 Eigenvalues --- 0.16000 0.16000 0.16000 0.16065 0.16540 Eigenvalues --- 0.28288 0.34630 0.34636 0.34636 0.34636 Eigenvalues --- 0.34638 0.354411000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.96987613D-06 EMin= 1.35644260D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00285933 RMS(Int)= 0.00000652 Iteration 2 RMS(Cart)= 0.00000587 RMS(Int)= 0.00000126 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000126 Iteration 1 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000075 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06477 0.00000 0.00000 0.00001 0.00001 2.06478 R2 2.88999 -0.00001 0.00000 -0.00012 -0.00012 2.88986 R3 2.06428 0.00006 0.00000 0.00004 0.00004 2.06432 R4 2.06532 -0.00007 0.00000 -0.00002 -0.00002 2.06530 R5 2.06477 0.00000 0.00000 0.00001 0.00001 2.06478 R6 2.06428 0.00006 0.00000 0.00004 0.00004 2.06432 R7 2.06532 -0.00007 0.00000 -0.00002 -0.00002 2.06530 A1 1.94388 -0.00001 0.00000 -0.00004 -0.00004 1.94383 A2 1.88109 -0.00021 0.00000 0.00251 0.00251 1.88360 A3 1.87159 0.00021 0.00000 -0.00248 -0.00248 1.86911 A4 1.94653 -0.00012 0.00000 0.00129 0.00129 1.94782 A5 1.94101 0.00012 0.00000 -0.00136 -0.00136 1.93965 A6 1.87626 0.00000 0.00000 0.00005 0.00005 1.87631 A7 1.94387 -0.00001 0.00000 -0.00004 -0.00004 1.94383 A8 1.94653 -0.00012 0.00000 0.00129 0.00129 1.94782 A9 1.94101 0.00012 0.00000 -0.00136 -0.00136 1.93966 A10 1.88109 -0.00021 0.00000 0.00251 0.00251 1.88359 A11 1.87159 0.00021 0.00000 -0.00248 -0.00248 1.86911 A12 1.87626 0.00000 0.00000 0.00005 0.00005 1.87631 D1 3.00196 0.00074 0.00000 0.00000 0.00000 3.00196 D2 -1.17887 0.00039 0.00000 0.00406 0.00406 -1.17481 D3 0.91540 0.00039 0.00000 0.00407 0.00407 0.91947 D4 -1.17886 0.00039 0.00000 0.00406 0.00406 -1.17480 D5 0.92350 0.00004 0.00000 0.00812 0.00812 0.93162 D6 3.01776 0.00004 0.00000 0.00813 0.00813 3.02589 D7 0.91540 0.00039 0.00000 0.00407 0.00407 0.91947 D8 3.01776 0.00004 0.00000 0.00813 0.00813 3.02588 D9 -1.17116 0.00005 0.00000 0.00814 0.00813 -1.16303 Item Value Threshold Converged? Maximum Force 0.000114 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.006376 0.001800 NO RMS Displacement 0.002859 0.001200 NO Predicted change in Energy=-2.490035D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.337848 -1.015965 0.884183 2 6 0 0.004792 -0.000629 1.097587 3 6 0 1.424795 0.000627 1.665210 4 1 0 1.820123 1.015965 1.746798 5 1 0 -0.705817 0.455223 1.790801 6 1 0 -0.045347 0.558994 0.160164 7 1 0 1.461753 -0.455221 2.657254 8 1 0 2.107311 -0.558993 1.020656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092635 0.000000 3 C 2.179535 1.529250 0.000000 4 H 3.087019 2.179533 1.092635 0.000000 5 H 1.766849 1.092389 2.182186 2.587806 0.000000 6 H 1.757913 1.092910 2.176753 2.491225 1.762375 7 H 2.587813 2.182189 1.092389 1.766847 2.505596 8 H 2.491234 2.176757 1.092911 1.757911 3.087952 6 7 8 6 H 0.000000 7 H 3.087950 0.000000 8 H 2.573766 1.762375 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7230803 19.9475624 19.9439946 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1995520656 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000488 -0.000056 0.001222 Rot= 1.000000 0.000005 0.000000 -0.000012 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8582054622 A.U. after 6 cycles NFock= 6 Conv=0.32D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000459308 -0.000085965 0.001147131 2 6 0.000459003 0.000129600 -0.001147328 3 6 0.000458381 -0.000129600 -0.001147652 4 1 -0.000457980 0.000085967 0.001147593 5 1 -0.000000234 0.000000068 -0.000000538 6 1 -0.000000667 0.000000170 0.000000476 7 1 0.000000674 -0.000000114 -0.000000324 8 1 0.000000130 -0.000000126 0.000000643 ------------------------------------------------------------------- Cartesian Forces: Max 0.001147652 RMS 0.000506468 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000978571 RMS 0.000288503 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 345 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.49D-06 DEPred=-2.49D-06 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 1.90D-02 DXNew= 5.0454D-01 5.7089D-02 Trust test= 9.99D-01 RLast= 1.90D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01358 0.05321 0.05357 0.05406 0.15961 Eigenvalues --- 0.16000 0.16000 0.16000 0.16065 0.16541 Eigenvalues --- 0.28289 0.34630 0.34636 0.34636 0.34636 Eigenvalues --- 0.34638 0.354401000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.35787376D-02 Quartic linear search produced a step of 0.00055. Iteration 1 RMS(Cart)= 0.00000560 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06478 -0.00000 0.00000 -0.00000 -0.00000 2.06478 R2 2.88986 0.00000 -0.00000 0.00000 0.00000 2.88987 R3 2.06432 -0.00000 0.00000 -0.00000 -0.00000 2.06431 R4 2.06530 -0.00000 -0.00000 -0.00000 -0.00000 2.06530 R5 2.06478 -0.00000 0.00000 -0.00000 -0.00000 2.06478 R6 2.06432 -0.00000 0.00000 -0.00000 -0.00000 2.06432 R7 2.06530 -0.00000 -0.00000 -0.00000 -0.00000 2.06530 A1 1.94383 -0.00000 -0.00000 0.00001 0.00001 1.94384 A2 1.88360 -0.00033 0.00000 -0.00000 -0.00000 1.88360 A3 1.86911 0.00033 -0.00000 -0.00000 -0.00000 1.86911 A4 1.94782 -0.00017 0.00000 0.00000 0.00000 1.94782 A5 1.93965 0.00018 -0.00000 0.00000 0.00000 1.93965 A6 1.87631 0.00000 0.00000 -0.00001 -0.00001 1.87630 A7 1.94383 -0.00000 -0.00000 0.00001 0.00001 1.94384 A8 1.94782 -0.00017 0.00000 0.00000 0.00000 1.94782 A9 1.93966 0.00018 -0.00000 0.00000 0.00000 1.93966 A10 1.88359 -0.00033 0.00000 -0.00000 -0.00000 1.88359 A11 1.86911 0.00033 -0.00000 -0.00000 -0.00000 1.86911 A12 1.87631 0.00000 0.00000 -0.00001 -0.00001 1.87630 D1 3.00196 0.00098 0.00000 0.00000 0.00000 3.00196 D2 -1.17481 0.00044 0.00000 0.00000 0.00001 -1.17480 D3 0.91947 0.00044 0.00000 -0.00000 -0.00000 0.91947 D4 -1.17480 0.00044 0.00000 0.00000 0.00001 -1.17479 D5 0.93162 -0.00009 0.00000 0.00001 0.00001 0.93163 D6 3.02589 -0.00009 0.00000 0.00000 0.00000 3.02590 D7 0.91947 0.00044 0.00000 -0.00000 -0.00000 0.91947 D8 3.02588 -0.00009 0.00000 0.00000 0.00000 3.02589 D9 -1.16303 -0.00009 0.00000 -0.00001 -0.00000 -1.16303 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000014 0.001800 YES RMS Displacement 0.000006 0.001200 YES Predicted change in Energy=-3.030740D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0926 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5292 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0924 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0929 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0926 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0924 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0929 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.3735 -DE/DX = 0.0 ! ! A2 A(1,2,5) 107.9222 -DE/DX = -0.0003 ! ! A3 A(1,2,6) 107.0924 -DE/DX = 0.0003 ! ! A4 A(3,2,5) 111.6017 -DE/DX = -0.0002 ! ! A5 A(3,2,6) 111.1339 -DE/DX = 0.0002 ! ! A6 A(5,2,6) 107.5046 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.3733 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.6019 -DE/DX = -0.0002 ! ! A9 A(2,3,8) 111.1343 -DE/DX = 0.0002 ! ! A10 A(4,3,7) 107.922 -DE/DX = -0.0003 ! ! A11 A(4,3,8) 107.0922 -DE/DX = 0.0003 ! ! A12 A(7,3,8) 107.5046 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 171.9998 -DE/DX = 0.001 ! ! D2 D(1,2,3,7) -67.3114 -DE/DX = 0.0004 ! ! D3 D(1,2,3,8) 52.6817 -DE/DX = 0.0004 ! ! D4 D(5,2,3,4) -67.3111 -DE/DX = 0.0004 ! ! D5 D(5,2,3,7) 53.3777 -DE/DX = -0.0001 ! ! D6 D(5,2,3,8) 173.3707 -DE/DX = -0.0001 ! ! D7 D(6,2,3,4) 52.6816 -DE/DX = 0.0004 ! ! D8 D(6,2,3,7) 173.3704 -DE/DX = -0.0001 ! ! D9 D(6,2,3,8) -66.6365 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00085718 RMS(Int)= 0.00126625 Iteration 2 RMS(Cart)= 0.00000104 RMS(Int)= 0.00126625 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126625 Iteration 1 RMS(Cart)= 0.00050487 RMS(Int)= 0.00074578 Iteration 2 RMS(Cart)= 0.00029743 RMS(Int)= 0.00083115 Iteration 3 RMS(Cart)= 0.00017522 RMS(Int)= 0.00094666 Iteration 4 RMS(Cart)= 0.00010323 RMS(Int)= 0.00102999 Iteration 5 RMS(Cart)= 0.00006081 RMS(Int)= 0.00108309 Iteration 6 RMS(Cart)= 0.00003583 RMS(Int)= 0.00111555 Iteration 7 RMS(Cart)= 0.00002111 RMS(Int)= 0.00113505 Iteration 8 RMS(Cart)= 0.00001243 RMS(Int)= 0.00114666 Iteration 9 RMS(Cart)= 0.00000732 RMS(Int)= 0.00115354 Iteration 10 RMS(Cart)= 0.00000432 RMS(Int)= 0.00115760 Iteration 11 RMS(Cart)= 0.00000254 RMS(Int)= 0.00116000 Iteration 12 RMS(Cart)= 0.00000150 RMS(Int)= 0.00116142 Iteration 13 RMS(Cart)= 0.00000088 RMS(Int)= 0.00116225 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.339037 -1.016149 0.886883 2 6 0 0.005340 -0.000552 1.096212 3 6 0 1.425345 0.000550 1.663837 4 1 0 1.819123 1.016149 1.749574 5 1 0 -0.704034 0.455248 1.790724 6 1 0 -0.046502 0.559116 0.158909 7 1 0 1.460514 -0.455246 2.655969 8 1 0 2.109012 -0.559115 1.020543 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092636 0.000000 3 C 2.179536 1.529252 0.000000 4 H 3.087414 2.179534 1.092636 0.000000 5 H 1.764982 1.092388 2.181079 2.585077 0.000000 6 H 1.759824 1.092910 2.177874 2.493922 1.762373 7 H 2.585085 2.181082 1.092389 1.764980 2.502582 8 H 2.493931 2.177878 1.092910 1.759823 3.087935 6 7 8 6 H 0.000000 7 H 3.087934 0.000000 8 H 2.576643 1.762373 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7224755 19.9466720 19.9447539 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1994644349 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000577 0.000072 -0.001442 Rot= 1.000000 -0.000006 -0.000000 0.000015 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8582231385 A.U. after 6 cycles NFock= 6 Conv=0.30D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000328478 -0.000060839 0.000830216 2 6 0.000318345 0.000092342 -0.000778213 3 6 0.000305869 -0.000092337 -0.000783228 4 1 -0.000334295 0.000060851 0.000827806 5 1 -0.000010628 0.000169253 -0.000020085 6 1 0.000032843 -0.000170433 -0.000026871 7 1 0.000021659 -0.000169301 -0.000007345 8 1 -0.000005315 0.000170464 -0.000042281 ------------------------------------------------------------------- Cartesian Forces: Max 0.000830216 RMS 0.000362438 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000686278 RMS 0.000209739 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 346 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01358 0.05338 0.05357 0.05389 0.15964 Eigenvalues --- 0.16000 0.16000 0.16000 0.16065 0.16540 Eigenvalues --- 0.28289 0.34630 0.34636 0.34636 0.34636 Eigenvalues --- 0.34638 0.354401000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.95923367D-06 EMin= 1.35794914D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00285472 RMS(Int)= 0.00000650 Iteration 2 RMS(Cart)= 0.00000585 RMS(Int)= 0.00000126 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000126 Iteration 1 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000076 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06478 0.00000 0.00000 0.00001 0.00001 2.06479 R2 2.88987 -0.00001 0.00000 -0.00012 -0.00012 2.88975 R3 2.06431 0.00006 0.00000 0.00004 0.00004 2.06435 R4 2.06530 -0.00007 0.00000 -0.00002 -0.00002 2.06528 R5 2.06478 0.00000 0.00000 0.00001 0.00001 2.06479 R6 2.06432 0.00006 0.00000 0.00004 0.00004 2.06435 R7 2.06530 -0.00007 0.00000 -0.00002 -0.00002 2.06528 A1 1.94383 -0.00001 0.00000 -0.00004 -0.00004 1.94379 A2 1.88070 -0.00019 0.00000 0.00251 0.00250 1.88320 A3 1.87206 0.00019 0.00000 -0.00247 -0.00248 1.86958 A4 1.94626 -0.00011 0.00000 0.00129 0.00129 1.94755 A5 1.94122 0.00011 0.00000 -0.00135 -0.00135 1.93987 A6 1.87631 0.00000 0.00000 0.00004 0.00004 1.87635 A7 1.94383 -0.00001 0.00000 -0.00004 -0.00004 1.94379 A8 1.94626 -0.00011 0.00000 0.00129 0.00129 1.94755 A9 1.94122 0.00011 0.00000 -0.00135 -0.00135 1.93987 A10 1.88069 -0.00019 0.00000 0.00251 0.00250 1.88320 A11 1.87206 0.00019 0.00000 -0.00247 -0.00248 1.86958 A12 1.87631 0.00000 0.00000 0.00004 0.00004 1.87635 D1 3.01069 0.00069 0.00000 0.00000 0.00000 3.01069 D2 -1.17086 0.00036 0.00000 0.00405 0.00405 -1.16680 D3 0.92343 0.00037 0.00000 0.00406 0.00406 0.92749 D4 -1.17085 0.00036 0.00000 0.00405 0.00405 -1.16680 D5 0.93079 0.00004 0.00000 0.00811 0.00811 0.93890 D6 3.02507 0.00005 0.00000 0.00811 0.00811 3.03319 D7 0.92342 0.00037 0.00000 0.00406 0.00406 0.92749 D8 3.02507 0.00005 0.00000 0.00811 0.00811 3.03318 D9 -1.16384 0.00005 0.00000 0.00812 0.00812 -1.15572 Item Value Threshold Converged? Maximum Force 0.000114 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.006362 0.001800 NO RMS Displacement 0.002855 0.001200 NO Predicted change in Energy=-2.484413D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.339369 -1.016254 0.888098 2 6 0 0.004904 -0.000607 1.097385 3 6 0 1.424852 0.000606 1.664987 4 1 0 1.818526 1.016254 1.750682 5 1 0 -0.704870 0.458614 1.789261 6 1 0 -0.044687 0.555858 0.158069 7 1 0 1.462128 -0.458612 2.655486 8 1 0 2.108277 -0.555857 1.018683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092641 0.000000 3 C 2.179458 1.529191 0.000000 4 H 3.087338 2.179456 1.092641 0.000000 5 H 1.766614 1.092409 2.181956 2.584566 0.000000 6 H 1.758214 1.092899 2.176845 2.493982 1.762409 7 H 2.584573 2.181959 1.092409 1.766612 2.507495 8 H 2.493990 2.176849 1.092899 1.758213 3.088161 6 7 8 6 H 0.000000 7 H 3.088160 0.000000 8 H 2.571346 1.762409 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7201456 19.9487943 19.9456485 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.2002413420 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000487 -0.000052 0.001220 Rot= 1.000000 0.000004 0.000000 -0.000011 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8582256206 A.U. after 6 cycles NFock= 6 Conv=0.32D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000431891 -0.000075730 0.001078650 2 6 0.000431543 0.000114116 -0.001078842 3 6 0.000431067 -0.000114116 -0.001079109 4 1 -0.000430631 0.000075731 0.001079069 5 1 -0.000000218 0.000000070 -0.000000526 6 1 -0.000000642 0.000000148 0.000000460 7 1 0.000000652 -0.000000104 -0.000000322 8 1 0.000000120 -0.000000115 0.000000620 ------------------------------------------------------------------- Cartesian Forces: Max 0.001079109 RMS 0.000475999 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000919865 RMS 0.000271199 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 346 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.48D-06 DEPred=-2.48D-06 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 1.90D-02 DXNew= 5.0454D-01 5.6997D-02 Trust test= 9.99D-01 RLast= 1.90D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01359 0.05324 0.05358 0.05404 0.15961 Eigenvalues --- 0.16000 0.16000 0.16000 0.16065 0.16541 Eigenvalues --- 0.28290 0.34630 0.34636 0.34636 0.34636 Eigenvalues --- 0.34638 0.354391000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.35930155D-02 Quartic linear search produced a step of 0.00055. Iteration 1 RMS(Cart)= 0.00000539 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06479 -0.00000 0.00000 -0.00000 -0.00000 2.06479 R2 2.88975 0.00000 -0.00000 0.00000 0.00000 2.88976 R3 2.06435 -0.00000 0.00000 -0.00000 -0.00000 2.06435 R4 2.06528 -0.00000 -0.00000 -0.00000 -0.00000 2.06528 R5 2.06479 -0.00000 0.00000 -0.00000 -0.00000 2.06479 R6 2.06435 -0.00000 0.00000 -0.00000 -0.00000 2.06435 R7 2.06528 -0.00000 -0.00000 -0.00000 -0.00000 2.06528 A1 1.94379 -0.00000 -0.00000 0.00001 0.00001 1.94380 A2 1.88320 -0.00031 0.00000 -0.00000 -0.00000 1.88320 A3 1.86958 0.00031 -0.00000 -0.00000 -0.00000 1.86958 A4 1.94755 -0.00016 0.00000 0.00000 0.00000 1.94755 A5 1.93987 0.00017 -0.00000 0.00000 0.00000 1.93987 A6 1.87635 0.00000 0.00000 -0.00001 -0.00001 1.87634 A7 1.94379 -0.00000 -0.00000 0.00001 0.00001 1.94380 A8 1.94755 -0.00016 0.00000 0.00000 0.00000 1.94755 A9 1.93987 0.00017 -0.00000 0.00000 0.00000 1.93987 A10 1.88320 -0.00031 0.00000 -0.00000 -0.00000 1.88319 A11 1.86958 0.00031 -0.00000 -0.00000 -0.00000 1.86958 A12 1.87635 0.00000 0.00000 -0.00001 -0.00001 1.87634 D1 3.01069 0.00092 0.00000 0.00000 0.00000 3.01069 D2 -1.16680 0.00042 0.00000 0.00000 0.00001 -1.16679 D3 0.92749 0.00042 0.00000 -0.00000 -0.00000 0.92749 D4 -1.16680 0.00042 0.00000 0.00000 0.00001 -1.16679 D5 0.93890 -0.00009 0.00000 0.00001 0.00001 0.93891 D6 3.03319 -0.00009 0.00000 0.00000 0.00000 3.03319 D7 0.92749 0.00042 0.00000 -0.00000 -0.00000 0.92748 D8 3.03318 -0.00009 0.00000 0.00000 0.00000 3.03318 D9 -1.15572 -0.00009 0.00000 -0.00001 -0.00000 -1.15572 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000013 0.001800 YES RMS Displacement 0.000005 0.001200 YES Predicted change in Energy=-2.851337D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0926 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5292 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0924 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0929 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0926 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0924 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0929 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.3712 -DE/DX = 0.0 ! ! A2 A(1,2,5) 107.8994 -DE/DX = -0.0003 ! ! A3 A(1,2,6) 107.1193 -DE/DX = 0.0003 ! ! A4 A(3,2,5) 111.5861 -DE/DX = -0.0002 ! ! A5 A(3,2,6) 111.1461 -DE/DX = 0.0002 ! ! A6 A(5,2,6) 107.507 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.371 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.5863 -DE/DX = -0.0002 ! ! A9 A(2,3,8) 111.1464 -DE/DX = 0.0002 ! ! A10 A(4,3,7) 107.8992 -DE/DX = -0.0003 ! ! A11 A(4,3,8) 107.1192 -DE/DX = 0.0003 ! ! A12 A(7,3,8) 107.507 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 172.4998 -DE/DX = 0.0009 ! ! D2 D(1,2,3,7) -66.8528 -DE/DX = 0.0004 ! ! D3 D(1,2,3,8) 53.1411 -DE/DX = 0.0004 ! ! D4 D(5,2,3,4) -66.8526 -DE/DX = 0.0004 ! ! D5 D(5,2,3,7) 53.7948 -DE/DX = -0.0001 ! ! D6 D(5,2,3,8) 173.7887 -DE/DX = -0.0001 ! ! D7 D(6,2,3,4) 53.141 -DE/DX = 0.0004 ! ! D8 D(6,2,3,7) 173.7884 -DE/DX = -0.0001 ! ! D9 D(6,2,3,8) -66.2177 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00085727 RMS(Int)= 0.00126626 Iteration 2 RMS(Cart)= 0.00000104 RMS(Int)= 0.00126626 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126626 Iteration 1 RMS(Cart)= 0.00050493 RMS(Int)= 0.00074580 Iteration 2 RMS(Cart)= 0.00029747 RMS(Int)= 0.00083118 Iteration 3 RMS(Cart)= 0.00017525 RMS(Int)= 0.00094669 Iteration 4 RMS(Cart)= 0.00010324 RMS(Int)= 0.00103002 Iteration 5 RMS(Cart)= 0.00006082 RMS(Int)= 0.00108313 Iteration 6 RMS(Cart)= 0.00003583 RMS(Int)= 0.00111560 Iteration 7 RMS(Cart)= 0.00002111 RMS(Int)= 0.00113510 Iteration 8 RMS(Cart)= 0.00001244 RMS(Int)= 0.00114671 Iteration 9 RMS(Cart)= 0.00000733 RMS(Int)= 0.00115359 Iteration 10 RMS(Cart)= 0.00000432 RMS(Int)= 0.00115766 Iteration 11 RMS(Cart)= 0.00000254 RMS(Int)= 0.00116006 Iteration 12 RMS(Cart)= 0.00000150 RMS(Int)= 0.00116147 Iteration 13 RMS(Cart)= 0.00000088 RMS(Int)= 0.00116231 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.340553 -1.016426 0.890801 2 6 0 0.005453 -0.000535 1.096011 3 6 0 1.425402 0.000533 1.663614 4 1 0 1.817520 1.016426 1.753457 5 1 0 -0.703089 0.458634 1.789183 6 1 0 -0.045845 0.555975 0.156813 7 1 0 1.460892 -0.458632 2.654202 8 1 0 2.109982 -0.555974 1.018572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092642 0.000000 3 C 2.179459 1.529193 0.000000 4 H 3.087708 2.179457 1.092642 0.000000 5 H 1.764745 1.092408 2.180849 2.581837 0.000000 6 H 1.760124 1.092899 2.177966 2.496682 1.762407 7 H 2.581844 2.180852 1.092409 1.764744 2.504485 8 H 2.496690 2.177970 1.092899 1.760123 3.088145 6 7 8 6 H 0.000000 7 H 3.088144 0.000000 8 H 2.574228 1.762407 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7195937 19.9479564 19.9463554 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.2001574584 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000577 0.000068 -0.001443 Rot= 1.000000 -0.000006 -0.000000 0.000014 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8582420510 A.U. after 6 cycles NFock= 6 Conv=0.30D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000301202 -0.000052246 0.000761496 2 6 0.000290560 0.000079272 -0.000709814 3 6 0.000278850 -0.000079265 -0.000714524 4 1 -0.000306679 0.000052255 0.000759207 5 1 -0.000010412 0.000169335 -0.000020704 6 1 0.000032406 -0.000170393 -0.000026222 7 1 0.000021928 -0.000169371 -0.000007936 8 1 -0.000005450 0.000170412 -0.000041503 ------------------------------------------------------------------- Cartesian Forces: Max 0.000761496 RMS 0.000332644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000627585 RMS 0.000193095 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 347 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01359 0.05341 0.05358 0.05387 0.15964 Eigenvalues --- 0.16000 0.16000 0.16000 0.16065 0.16540 Eigenvalues --- 0.28290 0.34630 0.34636 0.34636 0.34636 Eigenvalues --- 0.34638 0.354391000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.94926924D-06 EMin= 1.35937180D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00285038 RMS(Int)= 0.00000648 Iteration 2 RMS(Cart)= 0.00000584 RMS(Int)= 0.00000125 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000125 Iteration 1 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000076 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06479 0.00000 0.00000 0.00001 0.00001 2.06480 R2 2.88976 -0.00001 0.00000 -0.00011 -0.00011 2.88965 R3 2.06435 0.00006 0.00000 0.00004 0.00004 2.06439 R4 2.06528 -0.00007 0.00000 -0.00002 -0.00002 2.06526 R5 2.06479 0.00000 0.00000 0.00001 0.00001 2.06480 R6 2.06435 0.00006 0.00000 0.00004 0.00004 2.06439 R7 2.06528 -0.00007 0.00000 -0.00002 -0.00002 2.06526 A1 1.94379 -0.00001 0.00000 -0.00003 -0.00004 1.94376 A2 1.88030 -0.00017 0.00000 0.00250 0.00250 1.88280 A3 1.87253 0.00017 0.00000 -0.00247 -0.00247 1.87006 A4 1.94599 -0.00010 0.00000 0.00129 0.00129 1.94727 A5 1.94143 0.00010 0.00000 -0.00135 -0.00135 1.94008 A6 1.87635 0.00000 0.00000 0.00004 0.00004 1.87639 A7 1.94379 -0.00001 0.00000 -0.00003 -0.00004 1.94375 A8 1.94599 -0.00010 0.00000 0.00129 0.00129 1.94728 A9 1.94144 0.00010 0.00000 -0.00135 -0.00135 1.94009 A10 1.88029 -0.00017 0.00000 0.00250 0.00250 1.88279 A11 1.87253 0.00017 0.00000 -0.00247 -0.00247 1.87005 A12 1.87635 0.00000 0.00000 0.00004 0.00004 1.87639 D1 3.01941 0.00063 0.00000 0.00000 0.00000 3.01942 D2 -1.16285 0.00034 0.00000 0.00405 0.00405 -1.15880 D3 0.93144 0.00034 0.00000 0.00405 0.00405 0.93550 D4 -1.16285 0.00034 0.00000 0.00405 0.00405 -1.15880 D5 0.93807 0.00005 0.00000 0.00809 0.00809 0.94616 D6 3.03237 0.00005 0.00000 0.00810 0.00810 3.04047 D7 0.93144 0.00034 0.00000 0.00405 0.00405 0.93550 D8 3.03236 0.00005 0.00000 0.00810 0.00810 3.04046 D9 -1.15653 0.00006 0.00000 0.00811 0.00811 -1.14842 Item Value Threshold Converged? Maximum Force 0.000114 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.006348 0.001800 NO RMS Displacement 0.002850 0.001200 NO Predicted change in Energy=-2.479128D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.340893 -1.016524 0.892011 2 6 0 0.005016 -0.000587 1.097182 3 6 0 1.424912 0.000585 1.664763 4 1 0 1.816933 1.016524 1.754568 5 1 0 -0.703920 0.461993 1.787709 6 1 0 -0.044040 0.552717 0.155985 7 1 0 1.462509 -0.461991 2.653707 8 1 0 2.109244 -0.552716 1.016727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092647 0.000000 3 C 2.179386 1.529136 0.000000 4 H 3.087637 2.179384 1.092647 0.000000 5 H 1.766375 1.092428 2.181729 2.581338 0.000000 6 H 1.758515 1.092887 2.176943 2.496758 1.762441 7 H 2.581345 2.181732 1.092429 1.766373 2.509406 8 H 2.496766 2.176947 1.092888 1.758514 3.088356 6 7 8 6 H 0.000000 7 H 3.088355 0.000000 8 H 2.568947 1.762441 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7173946 19.9499480 19.9471993 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.2008872059 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000487 -0.000048 0.001218 Rot= 1.000000 0.000004 0.000000 -0.000010 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8582445280 A.U. after 5 cycles NFock= 5 Conv=0.98D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000404231 -0.000066121 0.001009548 2 6 0.000403817 0.000099558 -0.001009786 3 6 0.000403551 -0.000099559 -0.001009970 4 1 -0.000403028 0.000066121 0.001009926 5 1 -0.000000225 0.000000089 -0.000000483 6 1 -0.000000621 0.000000124 0.000000446 7 1 0.000000626 -0.000000110 -0.000000281 8 1 0.000000110 -0.000000103 0.000000601 ------------------------------------------------------------------- Cartesian Forces: Max 0.001009970 RMS 0.000445308 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000860687 RMS 0.000253756 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 347 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.48D-06 DEPred=-2.48D-06 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 1.90D-02 DXNew= 5.0454D-01 5.6910D-02 Trust test= 9.99D-01 RLast= 1.90D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01361 0.05327 0.05358 0.05402 0.15962 Eigenvalues --- 0.16000 0.16000 0.16000 0.16065 0.16541 Eigenvalues --- 0.28291 0.34630 0.34636 0.34636 0.34636 Eigenvalues --- 0.34638 0.354381000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.36067691D-02 Quartic linear search produced a step of 0.00053. Iteration 1 RMS(Cart)= 0.00000520 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06480 -0.00000 0.00000 -0.00000 -0.00000 2.06480 R2 2.88965 0.00000 -0.00000 0.00000 0.00000 2.88965 R3 2.06439 -0.00000 0.00000 -0.00000 -0.00000 2.06439 R4 2.06526 -0.00000 -0.00000 -0.00000 -0.00000 2.06526 R5 2.06480 -0.00000 0.00000 -0.00000 -0.00000 2.06480 R6 2.06439 -0.00000 0.00000 -0.00000 -0.00000 2.06439 R7 2.06526 -0.00000 -0.00000 -0.00000 -0.00000 2.06526 A1 1.94376 -0.00000 -0.00000 0.00001 0.00001 1.94376 A2 1.88280 -0.00029 0.00000 -0.00000 -0.00000 1.88279 A3 1.87006 0.00029 -0.00000 -0.00000 -0.00000 1.87005 A4 1.94727 -0.00015 0.00000 0.00000 0.00000 1.94728 A5 1.94008 0.00015 -0.00000 0.00000 0.00000 1.94008 A6 1.87639 -0.00000 0.00000 -0.00001 -0.00001 1.87638 A7 1.94375 -0.00000 -0.00000 0.00001 0.00001 1.94376 A8 1.94728 -0.00015 0.00000 0.00000 0.00000 1.94728 A9 1.94009 0.00015 -0.00000 0.00000 0.00000 1.94009 A10 1.88279 -0.00029 0.00000 -0.00000 -0.00000 1.88279 A11 1.87005 0.00029 -0.00000 -0.00000 -0.00000 1.87005 A12 1.87639 -0.00000 0.00000 -0.00001 -0.00001 1.87638 D1 3.01942 0.00086 0.00000 0.00000 0.00000 3.01942 D2 -1.15880 0.00039 0.00000 0.00000 0.00001 -1.15880 D3 0.93550 0.00039 0.00000 -0.00000 -0.00000 0.93550 D4 -1.15880 0.00039 0.00000 0.00000 0.00001 -1.15879 D5 0.94616 -0.00008 0.00000 0.00001 0.00001 0.94618 D6 3.04047 -0.00008 0.00000 0.00000 0.00000 3.04047 D7 0.93550 0.00039 0.00000 -0.00000 -0.00000 0.93550 D8 3.04046 -0.00008 0.00000 0.00000 0.00000 3.04047 D9 -1.14842 -0.00008 0.00000 -0.00001 -0.00000 -1.14842 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000012 0.001800 YES RMS Displacement 0.000005 0.001200 YES Predicted change in Energy=-2.670287D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0926 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5291 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0924 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0929 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0926 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0924 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0929 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.369 -DE/DX = 0.0 ! ! A2 A(1,2,5) 107.8763 -DE/DX = -0.0003 ! ! A3 A(1,2,6) 107.1463 -DE/DX = 0.0003 ! ! A4 A(3,2,5) 111.5706 -DE/DX = -0.0002 ! ! A5 A(3,2,6) 111.1586 -DE/DX = 0.0002 ! ! A6 A(5,2,6) 107.5093 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.3688 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.5707 -DE/DX = -0.0002 ! ! A9 A(2,3,8) 111.1589 -DE/DX = 0.0002 ! ! A10 A(4,3,7) 107.8761 -DE/DX = -0.0003 ! ! A11 A(4,3,8) 107.1462 -DE/DX = 0.0003 ! ! A12 A(7,3,8) 107.5093 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 172.9998 -DE/DX = 0.0009 ! ! D2 D(1,2,3,7) -66.3946 -DE/DX = 0.0004 ! ! D3 D(1,2,3,8) 53.6002 -DE/DX = 0.0004 ! ! D4 D(5,2,3,4) -66.3944 -DE/DX = 0.0004 ! ! D5 D(5,2,3,7) 54.2112 -DE/DX = -0.0001 ! ! D6 D(5,2,3,8) 174.206 -DE/DX = -0.0001 ! ! D7 D(6,2,3,4) 53.6001 -DE/DX = 0.0004 ! ! D8 D(6,2,3,7) 174.2057 -DE/DX = -0.0001 ! ! D9 D(6,2,3,8) -65.7996 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00085735 RMS(Int)= 0.00126627 Iteration 2 RMS(Cart)= 0.00000104 RMS(Int)= 0.00126627 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126627 Iteration 1 RMS(Cart)= 0.00050498 RMS(Int)= 0.00074582 Iteration 2 RMS(Cart)= 0.00029751 RMS(Int)= 0.00083120 Iteration 3 RMS(Cart)= 0.00017527 RMS(Int)= 0.00094672 Iteration 4 RMS(Cart)= 0.00010326 RMS(Int)= 0.00103006 Iteration 5 RMS(Cart)= 0.00006084 RMS(Int)= 0.00108317 Iteration 6 RMS(Cart)= 0.00003584 RMS(Int)= 0.00111565 Iteration 7 RMS(Cart)= 0.00002112 RMS(Int)= 0.00113515 Iteration 8 RMS(Cart)= 0.00001244 RMS(Int)= 0.00114676 Iteration 9 RMS(Cart)= 0.00000733 RMS(Int)= 0.00115364 Iteration 10 RMS(Cart)= 0.00000432 RMS(Int)= 0.00115771 Iteration 11 RMS(Cart)= 0.00000254 RMS(Int)= 0.00116011 Iteration 12 RMS(Cart)= 0.00000150 RMS(Int)= 0.00116152 Iteration 13 RMS(Cart)= 0.00000088 RMS(Int)= 0.00116236 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.342071 -1.016684 0.894717 2 6 0 0.005564 -0.000519 1.095807 3 6 0 1.425463 0.000518 1.663389 4 1 0 1.815921 1.016684 1.757341 5 1 0 -0.702142 0.462008 1.787630 6 1 0 -0.045202 0.552830 0.154728 7 1 0 1.461275 -0.462006 2.652423 8 1 0 2.110953 -0.552829 1.016617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092647 0.000000 3 C 2.179388 1.529138 0.000000 4 H 3.087982 2.179386 1.092648 0.000000 5 H 1.764505 1.092428 2.180621 2.578608 0.000000 6 H 1.760423 1.092887 2.178063 2.499461 1.762439 7 H 2.578615 2.180624 1.092429 1.764503 2.506400 8 H 2.499469 2.178067 1.092887 1.760422 3.088342 6 7 8 6 H 0.000000 7 H 3.088341 0.000000 8 H 2.571835 1.762439 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7168915 19.9491605 19.9478515 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.2008052756 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000577 0.000063 -0.001443 Rot= 1.000000 -0.000005 -0.000000 0.000013 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8582597023 A.U. after 6 cycles NFock= 6 Conv=0.31D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000273675 -0.000044247 0.000692172 2 6 0.000262535 0.000067125 -0.000640755 3 6 0.000251550 -0.000067116 -0.000645178 4 1 -0.000278828 0.000044254 0.000689995 5 1 -0.000010175 0.000169403 -0.000021356 6 1 0.000031978 -0.000170352 -0.000025576 7 1 0.000022204 -0.000169425 -0.000008567 8 1 -0.000005589 0.000170358 -0.000040734 ------------------------------------------------------------------- Cartesian Forces: Max 0.000692172 RMS 0.000302746 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000568413 RMS 0.000176442 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 348 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01361 0.05344 0.05358 0.05385 0.15964 Eigenvalues --- 0.16000 0.16000 0.16000 0.16065 0.16540 Eigenvalues --- 0.28291 0.34630 0.34636 0.34636 0.34636 Eigenvalues --- 0.34638 0.354381000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.94006441D-06 EMin= 1.36074198D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00284633 RMS(Int)= 0.00000646 Iteration 2 RMS(Cart)= 0.00000582 RMS(Int)= 0.00000125 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000125 Iteration 1 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000076 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06480 0.00000 0.00000 0.00001 0.00001 2.06481 R2 2.88965 -0.00001 0.00000 -0.00010 -0.00010 2.88955 R3 2.06439 0.00006 0.00000 0.00004 0.00004 2.06443 R4 2.06526 -0.00007 0.00000 -0.00002 -0.00002 2.06523 R5 2.06480 0.00000 0.00000 0.00001 0.00001 2.06481 R6 2.06439 0.00006 0.00000 0.00004 0.00004 2.06443 R7 2.06526 -0.00007 0.00000 -0.00002 -0.00002 2.06524 A1 1.94375 -0.00001 0.00000 -0.00003 -0.00003 1.94372 A2 1.87989 -0.00015 0.00000 0.00250 0.00250 1.88239 A3 1.87300 0.00015 0.00000 -0.00247 -0.00247 1.87053 A4 1.94572 -0.00009 0.00000 0.00129 0.00129 1.94700 A5 1.94165 0.00009 0.00000 -0.00134 -0.00134 1.94030 A6 1.87639 0.00000 0.00000 0.00004 0.00004 1.87643 A7 1.94375 -0.00001 0.00000 -0.00003 -0.00003 1.94372 A8 1.94572 -0.00009 0.00000 0.00129 0.00129 1.94700 A9 1.94165 0.00009 0.00000 -0.00134 -0.00134 1.94031 A10 1.87989 -0.00015 0.00000 0.00250 0.00250 1.88238 A11 1.87300 0.00015 0.00000 -0.00247 -0.00247 1.87053 A12 1.87639 0.00000 0.00000 0.00004 0.00004 1.87643 D1 3.02814 0.00057 0.00000 0.00000 0.00000 3.02814 D2 -1.15485 0.00031 0.00000 0.00404 0.00404 -1.15081 D3 0.93946 0.00031 0.00000 0.00405 0.00405 0.94350 D4 -1.15485 0.00031 0.00000 0.00404 0.00404 -1.15081 D5 0.94534 0.00005 0.00000 0.00808 0.00808 0.95342 D6 3.03965 0.00006 0.00000 0.00809 0.00809 3.04774 D7 0.93945 0.00031 0.00000 0.00405 0.00405 0.94350 D8 3.03964 0.00006 0.00000 0.00809 0.00809 3.04773 D9 -1.14923 0.00006 0.00000 0.00810 0.00810 -1.14114 Item Value Threshold Converged? Maximum Force 0.000113 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.006334 0.001800 NO RMS Displacement 0.002846 0.001200 NO Predicted change in Energy=-2.474219D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.342418 -1.016776 0.895922 2 6 0 0.005126 -0.000567 1.096975 3 6 0 1.424975 0.000566 1.664537 4 1 0 1.815342 1.016776 1.758453 5 1 0 -0.702968 0.465360 1.786146 6 1 0 -0.043404 0.549573 0.153913 7 1 0 1.462897 -0.465358 2.651918 8 1 0 2.110212 -0.549572 1.014788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092652 0.000000 3 C 2.179319 1.529084 0.000000 4 H 3.087915 2.179317 1.092652 0.000000 5 H 1.766132 1.092448 2.181504 2.578122 0.000000 6 H 1.758816 1.092875 2.177047 2.499554 1.762471 7 H 2.578128 2.181507 1.092448 1.766130 2.511328 8 H 2.499561 2.177050 1.092875 1.758815 3.088537 6 7 8 6 H 0.000000 7 H 3.088536 0.000000 8 H 2.566571 1.762471 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7148232 19.9510212 19.9486442 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.2014877097 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000486 -0.000045 0.001216 Rot= 1.000000 0.000004 0.000000 -0.000009 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8582621745 A.U. after 5 cycles NFock= 5 Conv=0.96D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000376327 -0.000057098 0.000939875 2 6 0.000375889 0.000085942 -0.000940057 3 6 0.000375719 -0.000085942 -0.000940204 4 1 -0.000375209 0.000057097 0.000940200 5 1 -0.000000184 0.000000075 -0.000000500 6 1 -0.000000593 0.000000101 0.000000428 7 1 0.000000608 -0.000000081 -0.000000316 8 1 0.000000099 -0.000000094 0.000000575 ------------------------------------------------------------------- Cartesian Forces: Max 0.000940204 RMS 0.000414386 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000801060 RMS 0.000236179 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 348 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.47D-06 DEPred=-2.47D-06 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 1.89D-02 DXNew= 5.0454D-01 5.6829D-02 Trust test= 9.99D-01 RLast= 1.89D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01362 0.05330 0.05358 0.05399 0.15962 Eigenvalues --- 0.16000 0.16000 0.16000 0.16065 0.16541 Eigenvalues --- 0.28291 0.34630 0.34636 0.34636 0.34636 Eigenvalues --- 0.34639 0.354371000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.36193390D-02 Quartic linear search produced a step of 0.00055. Iteration 1 RMS(Cart)= 0.00000497 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06481 -0.00000 0.00000 -0.00000 -0.00000 2.06481 R2 2.88955 0.00000 -0.00000 0.00000 0.00000 2.88955 R3 2.06443 -0.00000 0.00000 -0.00000 -0.00000 2.06443 R4 2.06523 -0.00000 -0.00000 -0.00000 -0.00000 2.06523 R5 2.06481 -0.00000 0.00000 -0.00000 -0.00000 2.06481 R6 2.06443 -0.00000 0.00000 -0.00000 -0.00000 2.06443 R7 2.06524 -0.00000 -0.00000 -0.00000 -0.00000 2.06523 A1 1.94372 -0.00000 -0.00000 0.00001 0.00001 1.94373 A2 1.88239 -0.00027 0.00000 -0.00000 -0.00000 1.88239 A3 1.87053 0.00027 -0.00000 -0.00000 -0.00000 1.87053 A4 1.94700 -0.00014 0.00000 0.00000 0.00000 1.94700 A5 1.94030 0.00014 -0.00000 0.00000 0.00000 1.94031 A6 1.87643 -0.00000 0.00000 -0.00001 -0.00001 1.87642 A7 1.94372 -0.00000 -0.00000 0.00001 0.00001 1.94372 A8 1.94700 -0.00014 0.00000 0.00000 0.00000 1.94701 A9 1.94031 0.00014 -0.00000 0.00000 0.00000 1.94031 A10 1.88238 -0.00027 0.00000 -0.00000 -0.00000 1.88238 A11 1.87053 0.00027 -0.00000 -0.00000 -0.00000 1.87052 A12 1.87643 -0.00000 0.00000 -0.00001 -0.00001 1.87642 D1 3.02814 0.00080 0.00000 0.00000 0.00000 3.02814 D2 -1.15081 0.00036 0.00000 0.00000 0.00001 -1.15080 D3 0.94350 0.00036 0.00000 -0.00000 -0.00000 0.94350 D4 -1.15081 0.00036 0.00000 0.00000 0.00001 -1.15080 D5 0.95342 -0.00008 0.00000 0.00001 0.00001 0.95344 D6 3.04774 -0.00008 0.00000 0.00000 0.00000 3.04774 D7 0.94350 0.00036 0.00000 -0.00000 -0.00000 0.94350 D8 3.04773 -0.00008 0.00000 0.00000 0.00000 3.04774 D9 -1.14114 -0.00007 0.00000 -0.00001 -0.00000 -1.14114 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000012 0.001800 YES RMS Displacement 0.000005 0.001200 YES Predicted change in Energy=-2.487273D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0927 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5291 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0924 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0929 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0927 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0924 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0929 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.3669 -DE/DX = 0.0 ! ! A2 A(1,2,5) 107.8528 -DE/DX = -0.0003 ! ! A3 A(1,2,6) 107.1734 -DE/DX = 0.0003 ! ! A4 A(3,2,5) 111.555 -DE/DX = -0.0001 ! ! A5 A(3,2,6) 111.1713 -DE/DX = 0.0001 ! ! A6 A(5,2,6) 107.5114 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.3667 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.5551 -DE/DX = -0.0001 ! ! A9 A(2,3,8) 111.1716 -DE/DX = 0.0001 ! ! A10 A(4,3,7) 107.8526 -DE/DX = -0.0003 ! ! A11 A(4,3,8) 107.1733 -DE/DX = 0.0003 ! ! A12 A(7,3,8) 107.5114 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 173.4998 -DE/DX = 0.0008 ! ! D2 D(1,2,3,7) -65.9366 -DE/DX = 0.0004 ! ! D3 D(1,2,3,8) 54.0588 -DE/DX = 0.0004 ! ! D4 D(5,2,3,4) -65.9364 -DE/DX = 0.0004 ! ! D5 D(5,2,3,7) 54.6271 -DE/DX = -0.0001 ! ! D6 D(5,2,3,8) 174.6226 -DE/DX = -0.0001 ! ! D7 D(6,2,3,4) 54.0588 -DE/DX = 0.0004 ! ! D8 D(6,2,3,7) 174.6223 -DE/DX = -0.0001 ! ! D9 D(6,2,3,8) -65.3822 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00085742 RMS(Int)= 0.00126629 Iteration 2 RMS(Cart)= 0.00000104 RMS(Int)= 0.00126629 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126629 Iteration 1 RMS(Cart)= 0.00050503 RMS(Int)= 0.00074584 Iteration 2 RMS(Cart)= 0.00029754 RMS(Int)= 0.00083122 Iteration 3 RMS(Cart)= 0.00017530 RMS(Int)= 0.00094675 Iteration 4 RMS(Cart)= 0.00010328 RMS(Int)= 0.00103009 Iteration 5 RMS(Cart)= 0.00006085 RMS(Int)= 0.00108321 Iteration 6 RMS(Cart)= 0.00003585 RMS(Int)= 0.00111569 Iteration 7 RMS(Cart)= 0.00002112 RMS(Int)= 0.00113519 Iteration 8 RMS(Cart)= 0.00001244 RMS(Int)= 0.00114680 Iteration 9 RMS(Cart)= 0.00000733 RMS(Int)= 0.00115368 Iteration 10 RMS(Cart)= 0.00000432 RMS(Int)= 0.00115775 Iteration 11 RMS(Cart)= 0.00000254 RMS(Int)= 0.00116015 Iteration 12 RMS(Cart)= 0.00000150 RMS(Int)= 0.00116157 Iteration 13 RMS(Cart)= 0.00000088 RMS(Int)= 0.00116241 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.343591 -1.016924 0.898632 2 6 0 0.005674 -0.000505 1.095600 3 6 0 1.425525 0.000504 1.663163 4 1 0 1.814324 1.016924 1.761225 5 1 0 -0.701191 0.465371 1.786066 6 1 0 -0.044569 0.549680 0.152654 7 1 0 1.461665 -0.465368 2.650635 8 1 0 2.111924 -0.549679 1.014679 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092653 0.000000 3 C 2.179321 1.529086 0.000000 4 H 3.088235 2.179319 1.092653 0.000000 5 H 1.764260 1.092448 2.180396 2.575392 0.000000 6 H 1.760723 1.092875 2.178167 2.502259 1.762468 7 H 2.575398 2.180399 1.092448 1.764258 2.508326 8 H 2.502267 2.178171 1.092875 1.760722 3.088524 6 7 8 6 H 0.000000 7 H 3.088523 0.000000 8 H 2.569464 1.762469 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7143784 19.9502885 19.9492459 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.2014113993 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000577 0.000058 -0.001443 Rot= 1.000000 -0.000005 -0.000000 0.000012 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8582760833 A.U. after 6 cycles NFock= 6 Conv=0.32D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000245934 -0.000036888 0.000622277 2 6 0.000234270 0.000055919 -0.000571165 3 6 0.000224058 -0.000055908 -0.000575283 4 1 -0.000250739 0.000036893 0.000620220 5 1 -0.000009968 0.000169486 -0.000021987 6 1 0.000031549 -0.000170309 -0.000024935 7 1 0.000022488 -0.000169494 -0.000009160 8 1 -0.000005725 0.000170301 -0.000039968 ------------------------------------------------------------------- Cartesian Forces: Max 0.000622277 RMS 0.000272823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000508801 RMS 0.000159837 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 349 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01362 0.05347 0.05358 0.05383 0.15965 Eigenvalues --- 0.16000 0.16000 0.16000 0.16065 0.16540 Eigenvalues --- 0.28291 0.34630 0.34636 0.34636 0.34636 Eigenvalues --- 0.34639 0.354371000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.93144724D-06 EMin= 1.36199375D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00284256 RMS(Int)= 0.00000645 Iteration 2 RMS(Cart)= 0.00000580 RMS(Int)= 0.00000125 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000125 Iteration 1 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000076 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06481 0.00000 0.00000 0.00001 0.00001 2.06482 R2 2.88955 -0.00001 0.00000 -0.00009 -0.00009 2.88946 R3 2.06443 0.00006 0.00000 0.00004 0.00004 2.06446 R4 2.06523 -0.00007 0.00000 -0.00002 -0.00002 2.06521 R5 2.06481 0.00000 0.00000 0.00001 0.00001 2.06482 R6 2.06443 0.00006 0.00000 0.00004 0.00004 2.06446 R7 2.06523 -0.00007 0.00000 -0.00002 -0.00002 2.06521 A1 1.94372 -0.00000 0.00000 -0.00003 -0.00003 1.94369 A2 1.87948 -0.00013 0.00000 0.00250 0.00249 1.88197 A3 1.87347 0.00013 0.00000 -0.00247 -0.00247 1.87100 A4 1.94544 -0.00008 0.00000 0.00129 0.00129 1.94673 A5 1.94187 0.00008 0.00000 -0.00134 -0.00134 1.94053 A6 1.87643 0.00000 0.00000 0.00004 0.00004 1.87646 A7 1.94372 -0.00000 0.00000 -0.00003 -0.00003 1.94368 A8 1.94545 -0.00008 0.00000 0.00129 0.00128 1.94673 A9 1.94187 0.00008 0.00000 -0.00134 -0.00134 1.94053 A10 1.87948 -0.00013 0.00000 0.00250 0.00249 1.88197 A11 1.87347 0.00013 0.00000 -0.00247 -0.00247 1.87100 A12 1.87643 0.00000 0.00000 0.00004 0.00004 1.87646 D1 3.03687 0.00051 0.00000 0.00000 0.00000 3.03687 D2 -1.14686 0.00028 0.00000 0.00404 0.00404 -1.14282 D3 0.94746 0.00029 0.00000 0.00404 0.00404 0.95150 D4 -1.14686 0.00028 0.00000 0.00404 0.00404 -1.14282 D5 0.95260 0.00006 0.00000 0.00807 0.00807 0.96067 D6 3.04692 0.00006 0.00000 0.00808 0.00808 3.05500 D7 0.94746 0.00029 0.00000 0.00404 0.00404 0.95150 D8 3.04692 0.00006 0.00000 0.00808 0.00808 3.05499 D9 -1.14195 0.00007 0.00000 0.00809 0.00809 -1.13386 Item Value Threshold Converged? Maximum Force 0.000113 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.006321 0.001800 NO RMS Displacement 0.002843 0.001200 NO Predicted change in Energy=-2.469601D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.343947 -1.017008 0.899832 2 6 0 0.005235 -0.000549 1.096766 3 6 0 1.425040 0.000548 1.664311 4 1 0 1.813754 1.017008 1.762339 5 1 0 -0.702013 0.468715 1.784571 6 1 0 -0.042781 0.546423 0.151851 7 1 0 1.463291 -0.468713 2.650118 8 1 0 2.111181 -0.546422 1.012864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092657 0.000000 3 C 2.179257 1.529037 0.000000 4 H 3.088173 2.179255 1.092657 0.000000 5 H 1.765885 1.092467 2.181283 2.574918 0.000000 6 H 1.759117 1.092862 2.177157 2.502368 1.762498 7 H 2.574924 2.181285 1.092468 1.765883 2.513261 8 H 2.502375 2.177160 1.092863 1.759116 3.088705 6 7 8 6 H 0.000000 7 H 3.088704 0.000000 8 H 2.564217 1.762499 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7124430 19.9520174 19.9499864 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.2020460291 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000485 -0.000041 0.001215 Rot= 1.000000 0.000003 0.000000 -0.000009 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8582785510 A.U. after 5 cycles NFock= 5 Conv=0.94D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000348215 -0.000048721 0.000869664 2 6 0.000347738 0.000073283 -0.000869837 3 6 0.000347709 -0.000073284 -0.000869929 4 1 -0.000347170 0.000048720 0.000869939 5 1 -0.000000169 0.000000077 -0.000000488 6 1 -0.000000569 0.000000077 0.000000411 7 1 0.000000587 -0.000000068 -0.000000313 8 1 0.000000088 -0.000000084 0.000000552 ------------------------------------------------------------------- Cartesian Forces: Max 0.000869939 RMS 0.000383275 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000741025 RMS 0.000218482 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 349 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.47D-06 DEPred=-2.47D-06 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 1.89D-02 DXNew= 5.0454D-01 5.6754D-02 Trust test= 9.99D-01 RLast= 1.89D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01363 0.05333 0.05358 0.05397 0.15963 Eigenvalues --- 0.16000 0.16000 0.16000 0.16065 0.16540 Eigenvalues --- 0.28292 0.34631 0.34636 0.34636 0.34636 Eigenvalues --- 0.34639 0.354361000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.36310469D-02 Quartic linear search produced a step of 0.00055. Iteration 1 RMS(Cart)= 0.00000476 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06482 -0.00000 0.00000 -0.00000 -0.00000 2.06482 R2 2.88946 0.00000 -0.00000 0.00000 0.00000 2.88946 R3 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R4 2.06521 -0.00000 -0.00000 -0.00000 -0.00000 2.06521 R5 2.06482 -0.00000 0.00000 -0.00000 -0.00000 2.06482 R6 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R7 2.06521 -0.00000 -0.00000 -0.00000 -0.00000 2.06521 A1 1.94369 -0.00000 -0.00000 0.00001 0.00001 1.94369 A2 1.88197 -0.00025 0.00000 -0.00000 -0.00000 1.88197 A3 1.87100 0.00025 -0.00000 -0.00000 -0.00000 1.87100 A4 1.94673 -0.00013 0.00000 0.00000 0.00000 1.94673 A5 1.94053 0.00013 -0.00000 0.00000 0.00000 1.94053 A6 1.87646 -0.00000 0.00000 -0.00001 -0.00001 1.87646 A7 1.94368 -0.00000 -0.00000 0.00001 0.00001 1.94369 A8 1.94673 -0.00013 0.00000 0.00000 0.00000 1.94673 A9 1.94053 0.00013 -0.00000 0.00000 0.00000 1.94054 A10 1.88197 -0.00025 0.00000 -0.00000 -0.00000 1.88197 A11 1.87100 0.00025 -0.00000 -0.00000 -0.00000 1.87100 A12 1.87646 -0.00000 0.00000 -0.00001 -0.00001 1.87646 D1 3.03687 0.00074 0.00000 0.00000 0.00000 3.03687 D2 -1.14282 0.00034 0.00000 0.00000 0.00001 -1.14282 D3 0.95150 0.00034 0.00000 -0.00000 -0.00000 0.95150 D4 -1.14282 0.00034 0.00000 0.00000 0.00001 -1.14281 D5 0.96067 -0.00007 0.00000 0.00001 0.00001 0.96068 D6 3.05500 -0.00007 0.00000 0.00000 0.00000 3.05500 D7 0.95150 0.00034 0.00000 -0.00000 -0.00000 0.95150 D8 3.05499 -0.00007 0.00000 0.00000 0.00000 3.05500 D9 -1.13386 -0.00007 0.00000 -0.00001 -0.00000 -1.13386 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000011 0.001800 YES RMS Displacement 0.000005 0.001200 YES Predicted change in Energy=-2.302855D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0927 -DE/DX = 0.0 ! ! R2 R(2,3) 1.529 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0925 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0929 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0927 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0925 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0929 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.365 -DE/DX = 0.0 ! ! A2 A(1,2,5) 107.8291 -DE/DX = -0.0002 ! ! A3 A(1,2,6) 107.2005 -DE/DX = 0.0003 ! ! A4 A(3,2,5) 111.5393 -DE/DX = -0.0001 ! ! A5 A(3,2,6) 111.1842 -DE/DX = 0.0001 ! ! A6 A(5,2,6) 107.5134 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.3648 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.5395 -DE/DX = -0.0001 ! ! A9 A(2,3,8) 111.1845 -DE/DX = 0.0001 ! ! A10 A(4,3,7) 107.8289 -DE/DX = -0.0002 ! ! A11 A(4,3,8) 107.2004 -DE/DX = 0.0003 ! ! A12 A(7,3,8) 107.5134 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 173.9998 -DE/DX = 0.0007 ! ! D2 D(1,2,3,7) -65.479 -DE/DX = 0.0003 ! ! D3 D(1,2,3,8) 54.5172 -DE/DX = 0.0003 ! ! D4 D(5,2,3,4) -65.4788 -DE/DX = 0.0003 ! ! D5 D(5,2,3,7) 55.0424 -DE/DX = -0.0001 ! ! D6 D(5,2,3,8) 175.0386 -DE/DX = -0.0001 ! ! D7 D(6,2,3,4) 54.5171 -DE/DX = 0.0003 ! ! D8 D(6,2,3,7) 175.0383 -DE/DX = -0.0001 ! ! D9 D(6,2,3,8) -64.9655 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00085749 RMS(Int)= 0.00126630 Iteration 2 RMS(Cart)= 0.00000104 RMS(Int)= 0.00126630 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126630 Iteration 1 RMS(Cart)= 0.00050508 RMS(Int)= 0.00074586 Iteration 2 RMS(Cart)= 0.00029758 RMS(Int)= 0.00083125 Iteration 3 RMS(Cart)= 0.00017532 RMS(Int)= 0.00094677 Iteration 4 RMS(Cart)= 0.00010329 RMS(Int)= 0.00103012 Iteration 5 RMS(Cart)= 0.00006086 RMS(Int)= 0.00108325 Iteration 6 RMS(Cart)= 0.00003585 RMS(Int)= 0.00111573 Iteration 7 RMS(Cart)= 0.00002112 RMS(Int)= 0.00113523 Iteration 8 RMS(Cart)= 0.00001245 RMS(Int)= 0.00114684 Iteration 9 RMS(Cart)= 0.00000733 RMS(Int)= 0.00115373 Iteration 10 RMS(Cart)= 0.00000432 RMS(Int)= 0.00115780 Iteration 11 RMS(Cart)= 0.00000255 RMS(Int)= 0.00116020 Iteration 12 RMS(Cart)= 0.00000150 RMS(Int)= 0.00116162 Iteration 13 RMS(Cart)= 0.00000088 RMS(Int)= 0.00116245 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.345114 -1.017144 0.902544 2 6 0 0.005784 -0.000492 1.095390 3 6 0 1.425590 0.000491 1.662936 4 1 0 1.812730 1.017144 1.765109 5 1 0 -0.700238 0.468721 1.784489 6 1 0 -0.043949 0.546526 0.150591 7 1 0 1.462061 -0.468719 2.648835 8 1 0 2.112896 -0.546525 1.012757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092657 0.000000 3 C 2.179259 1.529039 0.000000 4 H 3.088468 2.179257 1.092658 0.000000 5 H 1.764011 1.092467 2.180174 2.572188 0.000000 6 H 1.761022 1.092862 2.178277 2.505076 1.762496 7 H 2.572194 2.180177 1.092468 1.764010 2.510264 8 H 2.505083 2.178280 1.092863 1.761021 3.088692 6 7 8 6 H 0.000000 7 H 3.088691 0.000000 8 H 2.567114 1.762497 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7120527 19.9513377 19.9505357 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.2019736960 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000577 0.000054 -0.001444 Rot= 1.000000 -0.000004 0.000000 0.000011 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8582911853 A.U. after 6 cycles NFock= 6 Conv=0.32D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000217980 -0.000030160 0.000551857 2 6 0.000205785 0.000045667 -0.000501045 3 6 0.000196360 -0.000045655 -0.000504852 4 1 -0.000222440 0.000030163 0.000549917 5 1 -0.000009763 0.000169571 -0.000022620 6 1 0.000031126 -0.000170266 -0.000024295 7 1 0.000022776 -0.000169564 -0.000009754 8 1 -0.000005865 0.000170244 -0.000039207 ------------------------------------------------------------------- Cartesian Forces: Max 0.000551857 RMS 0.000242950 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000448776 RMS 0.000143350 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 350 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01363 0.05350 0.05358 0.05381 0.15965 Eigenvalues --- 0.16000 0.16000 0.16000 0.16065 0.16540 Eigenvalues --- 0.28292 0.34631 0.34636 0.34636 0.34636 Eigenvalues --- 0.34639 0.354361000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.92350305D-06 EMin= 1.36315926D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00283907 RMS(Int)= 0.00000643 Iteration 2 RMS(Cart)= 0.00000579 RMS(Int)= 0.00000124 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000124 Iteration 1 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000076 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06482 0.00000 0.00000 0.00001 0.00001 2.06483 R2 2.88946 -0.00001 0.00000 -0.00009 -0.00009 2.88938 R3 2.06446 0.00006 0.00000 0.00004 0.00004 2.06450 R4 2.06521 -0.00007 0.00000 -0.00002 -0.00002 2.06519 R5 2.06482 0.00000 0.00000 0.00001 0.00001 2.06483 R6 2.06446 0.00006 0.00000 0.00004 0.00004 2.06450 R7 2.06521 -0.00007 0.00000 -0.00002 -0.00002 2.06519 A1 1.94369 -0.00000 0.00000 -0.00003 -0.00003 1.94366 A2 1.87906 -0.00011 0.00000 0.00249 0.00249 1.88155 A3 1.87394 0.00011 0.00000 -0.00246 -0.00247 1.87148 A4 1.94517 -0.00007 0.00000 0.00129 0.00129 1.94646 A5 1.94209 0.00007 0.00000 -0.00133 -0.00133 1.94076 A6 1.87646 0.00000 0.00000 0.00003 0.00003 1.87649 A7 1.94368 -0.00000 0.00000 -0.00003 -0.00003 1.94365 A8 1.94517 -0.00007 0.00000 0.00129 0.00128 1.94646 A9 1.94210 0.00007 0.00000 -0.00133 -0.00133 1.94076 A10 1.87906 -0.00011 0.00000 0.00249 0.00249 1.88155 A11 1.87394 0.00011 0.00000 -0.00246 -0.00247 1.87147 A12 1.87646 0.00000 0.00000 0.00003 0.00003 1.87649 D1 3.04559 0.00045 0.00000 0.00000 0.00000 3.04560 D2 -1.13887 0.00026 0.00000 0.00403 0.00403 -1.13484 D3 0.95546 0.00026 0.00000 0.00404 0.00404 0.95950 D4 -1.13887 0.00026 0.00000 0.00403 0.00403 -1.13484 D5 0.95985 0.00007 0.00000 0.00806 0.00806 0.96791 D6 3.05418 0.00007 0.00000 0.00807 0.00807 3.06225 D7 0.95546 0.00026 0.00000 0.00404 0.00404 0.95950 D8 3.05418 0.00007 0.00000 0.00807 0.00807 3.06225 D9 -1.13468 0.00007 0.00000 0.00808 0.00808 -1.12660 Item Value Threshold Converged? Maximum Force 0.000113 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.006309 0.001800 NO RMS Displacement 0.002839 0.001200 NO Predicted change in Energy=-2.465317D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.345477 -1.017221 0.903740 2 6 0 0.005344 -0.000532 1.096554 3 6 0 1.425107 0.000531 1.664083 4 1 0 1.812169 1.017222 1.766225 5 1 0 -0.701055 0.472059 1.782984 6 1 0 -0.042169 0.543269 0.149800 7 1 0 1.463691 -0.472057 2.648308 8 1 0 2.112151 -0.543268 1.010957 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092661 0.000000 3 C 2.179199 1.528993 0.000000 4 H 3.088410 2.179198 1.092662 0.000000 5 H 1.765634 1.092487 2.181064 2.571727 0.000000 6 H 1.759417 1.092850 2.177272 2.505201 1.762524 7 H 2.571733 2.181067 1.092487 1.765633 2.515207 8 H 2.505208 2.177275 1.092850 1.759417 3.088858 6 7 8 6 H 0.000000 7 H 3.088858 0.000000 8 H 2.561884 1.762524 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7102502 19.9529350 19.9512238 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.2025605053 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000485 -0.000038 0.001213 Rot= 1.000000 0.000003 0.000000 -0.000008 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8582936490 A.U. after 5 cycles NFock= 5 Conv=0.92D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000319902 -0.000040983 0.000798958 2 6 0.000319379 0.000061595 -0.000799124 3 6 0.000319509 -0.000061596 -0.000799154 4 1 -0.000318933 0.000040981 0.000799180 5 1 -0.000000152 0.000000080 -0.000000475 6 1 -0.000000545 0.000000051 0.000000395 7 1 0.000000566 -0.000000056 -0.000000309 8 1 0.000000077 -0.000000073 0.000000529 ------------------------------------------------------------------- Cartesian Forces: Max 0.000799180 RMS 0.000351980 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000680609 RMS 0.000200671 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 350 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.46D-06 DEPred=-2.47D-06 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 1.89D-02 DXNew= 5.0454D-01 5.6684D-02 Trust test= 9.99D-01 RLast= 1.89D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01364 0.05336 0.05358 0.05395 0.15963 Eigenvalues --- 0.16000 0.16000 0.16000 0.16065 0.16540 Eigenvalues --- 0.28293 0.34631 0.34636 0.34636 0.34636 Eigenvalues --- 0.34639 0.354361000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.36418841D-02 Quartic linear search produced a step of 0.00055. Iteration 1 RMS(Cart)= 0.00000456 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06483 -0.00000 0.00000 -0.00000 -0.00000 2.06483 R2 2.88938 0.00000 -0.00000 0.00000 0.00000 2.88938 R3 2.06450 -0.00000 0.00000 -0.00000 -0.00000 2.06450 R4 2.06519 -0.00000 -0.00000 -0.00000 -0.00000 2.06519 R5 2.06483 -0.00000 0.00000 -0.00000 -0.00000 2.06483 R6 2.06450 -0.00000 0.00000 -0.00000 -0.00000 2.06450 R7 2.06519 -0.00000 -0.00000 -0.00000 -0.00000 2.06519 A1 1.94366 0.00000 -0.00000 0.00001 0.00001 1.94366 A2 1.88155 -0.00023 0.00000 -0.00000 -0.00000 1.88155 A3 1.87148 0.00023 -0.00000 -0.00000 -0.00000 1.87147 A4 1.94646 -0.00012 0.00000 0.00000 0.00000 1.94646 A5 1.94076 0.00012 -0.00000 0.00000 0.00000 1.94076 A6 1.87649 -0.00000 0.00000 -0.00001 -0.00001 1.87649 A7 1.94365 0.00000 -0.00000 0.00001 0.00001 1.94366 A8 1.94646 -0.00012 0.00000 0.00000 0.00000 1.94646 A9 1.94076 0.00012 -0.00000 0.00000 0.00000 1.94076 A10 1.88155 -0.00023 0.00000 -0.00000 -0.00000 1.88155 A11 1.87147 0.00023 -0.00000 -0.00000 -0.00000 1.87147 A12 1.87649 -0.00000 0.00000 -0.00001 -0.00001 1.87649 D1 3.04560 0.00068 0.00000 0.00000 0.00000 3.04560 D2 -1.13484 0.00031 0.00000 0.00000 0.00001 -1.13483 D3 0.95950 0.00031 0.00000 -0.00000 -0.00000 0.95950 D4 -1.13484 0.00031 0.00000 0.00000 0.00001 -1.13483 D5 0.96791 -0.00007 0.00000 0.00001 0.00001 0.96792 D6 3.06225 -0.00006 0.00000 0.00000 0.00000 3.06225 D7 0.95950 0.00031 0.00000 -0.00000 -0.00000 0.95950 D8 3.06225 -0.00006 0.00000 0.00000 0.00000 3.06225 D9 -1.12660 -0.00006 0.00000 -0.00001 -0.00000 -1.12660 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000010 0.001800 YES RMS Displacement 0.000005 0.001200 YES Predicted change in Energy=-2.116981D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0927 -DE/DX = 0.0 ! ! R2 R(2,3) 1.529 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0925 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0928 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0927 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0925 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0928 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.3633 -DE/DX = 0.0 ! ! A2 A(1,2,5) 107.805 -DE/DX = -0.0002 ! ! A3 A(1,2,6) 107.2277 -DE/DX = 0.0002 ! ! A4 A(3,2,5) 111.5237 -DE/DX = -0.0001 ! ! A5 A(3,2,6) 111.1974 -DE/DX = 0.0001 ! ! A6 A(5,2,6) 107.5152 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.3631 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.5239 -DE/DX = -0.0001 ! ! A9 A(2,3,8) 111.1976 -DE/DX = 0.0001 ! ! A10 A(4,3,7) 107.8049 -DE/DX = -0.0002 ! ! A11 A(4,3,8) 107.2276 -DE/DX = 0.0002 ! ! A12 A(7,3,8) 107.5152 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 174.4998 -DE/DX = 0.0007 ! ! D2 D(1,2,3,7) -65.0216 -DE/DX = 0.0003 ! ! D3 D(1,2,3,8) 54.9752 -DE/DX = 0.0003 ! ! D4 D(5,2,3,4) -65.0214 -DE/DX = 0.0003 ! ! D5 D(5,2,3,7) 55.4572 -DE/DX = -0.0001 ! ! D6 D(5,2,3,8) 175.454 -DE/DX = -0.0001 ! ! D7 D(6,2,3,4) 54.9752 -DE/DX = 0.0003 ! ! D8 D(6,2,3,7) 175.4537 -DE/DX = -0.0001 ! ! D9 D(6,2,3,8) -64.5494 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00085756 RMS(Int)= 0.00126631 Iteration 2 RMS(Cart)= 0.00000104 RMS(Int)= 0.00126631 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126631 Iteration 1 RMS(Cart)= 0.00050513 RMS(Int)= 0.00074588 Iteration 2 RMS(Cart)= 0.00029761 RMS(Int)= 0.00083127 Iteration 3 RMS(Cart)= 0.00017534 RMS(Int)= 0.00094680 Iteration 4 RMS(Cart)= 0.00010331 RMS(Int)= 0.00103015 Iteration 5 RMS(Cart)= 0.00006086 RMS(Int)= 0.00108328 Iteration 6 RMS(Cart)= 0.00003586 RMS(Int)= 0.00111576 Iteration 7 RMS(Cart)= 0.00002113 RMS(Int)= 0.00113527 Iteration 8 RMS(Cart)= 0.00001245 RMS(Int)= 0.00114688 Iteration 9 RMS(Cart)= 0.00000733 RMS(Int)= 0.00115377 Iteration 10 RMS(Cart)= 0.00000432 RMS(Int)= 0.00115784 Iteration 11 RMS(Cart)= 0.00000255 RMS(Int)= 0.00116024 Iteration 12 RMS(Cart)= 0.00000150 RMS(Int)= 0.00116166 Iteration 13 RMS(Cart)= 0.00000088 RMS(Int)= 0.00116249 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.346639 -1.017346 0.906456 2 6 0 0.005892 -0.000480 1.095179 3 6 0 1.425658 0.000479 1.662708 4 1 0 1.811139 1.017346 1.768994 5 1 0 -0.699282 0.472060 1.782900 6 1 0 -0.043341 0.543367 0.148539 7 1 0 1.462464 -0.472058 2.647026 8 1 0 2.113870 -0.543366 1.010851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092662 0.000000 3 C 2.179202 1.528995 0.000000 4 H 3.088680 2.179200 1.092662 0.000000 5 H 1.763758 1.092486 2.179956 2.568997 0.000000 6 H 1.761321 1.092849 2.178392 2.507912 1.762521 7 H 2.569003 2.179958 1.092487 1.763757 2.512214 8 H 2.507919 2.178395 1.092850 1.761320 3.088847 6 7 8 6 H 0.000000 7 H 3.088846 0.000000 8 H 2.564786 1.762522 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7099149 19.9523081 19.9517202 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.2024920338 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000577 0.000049 -0.001444 Rot= 1.000000 -0.000004 0.000000 0.000010 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8583050007 A.U. after 6 cycles NFock= 6 Conv=0.33D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000189832 -0.000024072 0.000480950 2 6 0.000177097 0.000036384 -0.000430432 3 6 0.000168470 -0.000036371 -0.000433925 4 1 -0.000193946 0.000024074 0.000479126 5 1 -0.000009561 0.000169656 -0.000023258 6 1 0.000030709 -0.000170223 -0.000023658 7 1 0.000023069 -0.000169634 -0.000010349 8 1 -0.000006006 0.000170186 -0.000038453 ------------------------------------------------------------------- Cartesian Forces: Max 0.000480950 RMS 0.000213251 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000388369 RMS 0.000127088 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 351 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01364 0.05352 0.05358 0.05378 0.15966 Eigenvalues --- 0.16000 0.16000 0.16000 0.16065 0.16540 Eigenvalues --- 0.28293 0.34631 0.34636 0.34636 0.34636 Eigenvalues --- 0.34639 0.354361000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.91623116D-06 EMin= 1.36423767D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00283587 RMS(Int)= 0.00000642 Iteration 2 RMS(Cart)= 0.00000577 RMS(Int)= 0.00000124 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000124 Iteration 1 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000076 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06483 0.00000 0.00000 0.00001 0.00001 2.06484 R2 2.88938 -0.00001 0.00000 -0.00008 -0.00008 2.88930 R3 2.06450 0.00006 0.00000 0.00004 0.00004 2.06454 R4 2.06519 -0.00007 0.00000 -0.00002 -0.00002 2.06516 R5 2.06483 0.00000 0.00000 0.00001 0.00001 2.06484 R6 2.06450 0.00006 0.00000 0.00004 0.00004 2.06454 R7 2.06519 -0.00007 0.00000 -0.00002 -0.00002 2.06516 A1 1.94366 -0.00000 0.00000 -0.00003 -0.00003 1.94363 A2 1.87864 -0.00009 0.00000 0.00249 0.00249 1.88113 A3 1.87441 0.00009 0.00000 -0.00246 -0.00246 1.87195 A4 1.94490 -0.00006 0.00000 0.00129 0.00129 1.94618 A5 1.94232 0.00006 0.00000 -0.00133 -0.00133 1.94099 A6 1.87649 0.00000 0.00000 0.00003 0.00003 1.87652 A7 1.94365 -0.00000 0.00000 -0.00003 -0.00003 1.94362 A8 1.94490 -0.00006 0.00000 0.00129 0.00129 1.94619 A9 1.94233 0.00006 0.00000 -0.00133 -0.00133 1.94100 A10 1.87864 -0.00009 0.00000 0.00249 0.00249 1.88113 A11 1.87441 0.00009 0.00000 -0.00246 -0.00246 1.87195 A12 1.87649 0.00000 0.00000 0.00003 0.00003 1.87652 D1 3.05432 0.00039 0.00000 0.00000 0.00000 3.05432 D2 -1.13089 0.00023 0.00000 0.00403 0.00403 -1.12686 D3 0.96345 0.00023 0.00000 0.00403 0.00403 0.96749 D4 -1.13089 0.00023 0.00000 0.00403 0.00403 -1.12686 D5 0.96709 0.00007 0.00000 0.00805 0.00805 0.97514 D6 3.06143 0.00007 0.00000 0.00806 0.00806 3.06949 D7 0.96345 0.00023 0.00000 0.00403 0.00403 0.96749 D8 3.06143 0.00007 0.00000 0.00806 0.00806 3.06949 D9 -1.12741 0.00008 0.00000 0.00807 0.00807 -1.11935 Item Value Threshold Converged? Maximum Force 0.000113 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.006297 0.001800 NO RMS Displacement 0.002836 0.001200 NO Predicted change in Energy=-2.461367D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.347010 -1.017416 0.907647 2 6 0 0.005451 -0.000517 1.096341 3 6 0 1.425177 0.000516 1.663854 4 1 0 1.810587 1.017416 1.770112 5 1 0 -0.700095 0.475392 1.781384 6 1 0 -0.041569 0.540109 0.147761 7 1 0 1.464098 -0.475390 2.646488 8 1 0 2.113122 -0.540109 1.009065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092666 0.000000 3 C 2.179147 1.528952 0.000000 4 H 3.088627 2.179145 1.092666 0.000000 5 H 1.765379 1.092506 2.180849 2.568549 0.000000 6 H 1.759718 1.092836 2.177394 2.508052 1.762547 7 H 2.568554 2.180851 1.092506 1.765378 2.517165 8 H 2.508059 2.177396 1.092837 1.759717 3.088998 6 7 8 6 H 0.000000 7 H 3.088998 0.000000 8 H 2.559572 1.762547 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7082459 19.9537734 19.9523553 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.2030307848 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000484 -0.000034 0.001212 Rot= 1.000000 0.000003 0.000000 -0.000007 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8583074605 A.U. after 5 cycles NFock= 5 Conv=0.89D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000291406 -0.000033892 0.000727795 2 6 0.000290838 0.000050890 -0.000727954 3 6 0.000291128 -0.000050892 -0.000727923 4 1 -0.000290515 0.000033889 0.000727963 5 1 -0.000000136 0.000000083 -0.000000461 6 1 -0.000000521 0.000000025 0.000000380 7 1 0.000000545 -0.000000042 -0.000000306 8 1 0.000000066 -0.000000062 0.000000506 ------------------------------------------------------------------- Cartesian Forces: Max 0.000727963 RMS 0.000320517 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000619844 RMS 0.000182757 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 351 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.46D-06 DEPred=-2.46D-06 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 1.89D-02 DXNew= 5.0454D-01 5.6620D-02 Trust test= 9.99D-01 RLast= 1.89D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01365 0.05339 0.05359 0.05392 0.15964 Eigenvalues --- 0.16000 0.16000 0.16000 0.16065 0.16540 Eigenvalues --- 0.28294 0.34631 0.34636 0.34636 0.34636 Eigenvalues --- 0.34639 0.354351000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.36518415D-02 Quartic linear search produced a step of 0.00055. Iteration 1 RMS(Cart)= 0.00000435 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06484 -0.00000 0.00000 -0.00000 -0.00000 2.06484 R2 2.88930 0.00000 -0.00000 0.00000 0.00000 2.88931 R3 2.06454 -0.00000 0.00000 -0.00000 -0.00000 2.06454 R4 2.06516 -0.00000 -0.00000 -0.00000 -0.00000 2.06516 R5 2.06484 -0.00000 0.00000 -0.00000 -0.00000 2.06484 R6 2.06454 -0.00000 0.00000 -0.00000 -0.00000 2.06454 R7 2.06516 -0.00000 -0.00000 -0.00000 -0.00000 2.06516 A1 1.94363 0.00000 -0.00000 0.00001 0.00001 1.94363 A2 1.88113 -0.00021 0.00000 -0.00000 -0.00000 1.88113 A3 1.87195 0.00021 -0.00000 -0.00000 -0.00000 1.87195 A4 1.94618 -0.00011 0.00000 0.00000 0.00000 1.94619 A5 1.94099 0.00011 -0.00000 0.00000 0.00000 1.94099 A6 1.87652 -0.00000 0.00000 -0.00001 -0.00001 1.87652 A7 1.94362 0.00000 -0.00000 0.00001 0.00001 1.94363 A8 1.94619 -0.00011 0.00000 0.00000 0.00000 1.94619 A9 1.94100 0.00011 -0.00000 0.00000 0.00000 1.94100 A10 1.88113 -0.00021 0.00000 -0.00000 -0.00000 1.88112 A11 1.87195 0.00021 -0.00000 -0.00000 -0.00000 1.87195 A12 1.87652 -0.00000 0.00000 -0.00001 -0.00001 1.87652 D1 3.05432 0.00062 0.00000 0.00000 0.00000 3.05432 D2 -1.12686 0.00028 0.00000 0.00000 0.00001 -1.12686 D3 0.96749 0.00028 0.00000 -0.00000 -0.00000 0.96749 D4 -1.12686 0.00028 0.00000 0.00000 0.00001 -1.12685 D5 0.97514 -0.00006 0.00000 0.00001 0.00001 0.97515 D6 3.06949 -0.00006 0.00000 0.00000 0.00000 3.06950 D7 0.96749 0.00028 0.00000 -0.00000 -0.00000 0.96749 D8 3.06949 -0.00006 0.00000 0.00000 0.00000 3.06949 D9 -1.11935 -0.00006 0.00000 -0.00001 -0.00000 -1.11935 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000010 0.001800 YES RMS Displacement 0.000004 0.001200 YES Predicted change in Energy=-1.929717D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0927 -DE/DX = 0.0 ! ! R2 R(2,3) 1.529 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0925 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0928 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0927 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0925 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0928 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.3616 -DE/DX = 0.0 ! ! A2 A(1,2,5) 107.7807 -DE/DX = -0.0002 ! ! A3 A(1,2,6) 107.2549 -DE/DX = 0.0002 ! ! A4 A(3,2,5) 111.5081 -DE/DX = -0.0001 ! ! A5 A(3,2,6) 111.2107 -DE/DX = 0.0001 ! ! A6 A(5,2,6) 107.5168 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.3615 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.5082 -DE/DX = -0.0001 ! ! A9 A(2,3,8) 111.2109 -DE/DX = 0.0001 ! ! A10 A(4,3,7) 107.7805 -DE/DX = -0.0002 ! ! A11 A(4,3,8) 107.2548 -DE/DX = 0.0002 ! ! A12 A(7,3,8) 107.5168 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 174.9998 -DE/DX = 0.0006 ! ! D2 D(1,2,3,7) -64.5644 -DE/DX = 0.0003 ! ! D3 D(1,2,3,8) 55.433 -DE/DX = 0.0003 ! ! D4 D(5,2,3,4) -64.5643 -DE/DX = 0.0003 ! ! D5 D(5,2,3,7) 55.8715 -DE/DX = -0.0001 ! ! D6 D(5,2,3,8) 175.8689 -DE/DX = -0.0001 ! ! D7 D(6,2,3,4) 55.4329 -DE/DX = 0.0003 ! ! D8 D(6,2,3,7) 175.8687 -DE/DX = -0.0001 ! ! D9 D(6,2,3,8) -64.1339 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00085761 RMS(Int)= 0.00126632 Iteration 2 RMS(Cart)= 0.00000104 RMS(Int)= 0.00126632 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126632 Iteration 1 RMS(Cart)= 0.00050517 RMS(Int)= 0.00074590 Iteration 2 RMS(Cart)= 0.00029764 RMS(Int)= 0.00083128 Iteration 3 RMS(Cart)= 0.00017536 RMS(Int)= 0.00094682 Iteration 4 RMS(Cart)= 0.00010332 RMS(Int)= 0.00103018 Iteration 5 RMS(Cart)= 0.00006087 RMS(Int)= 0.00108331 Iteration 6 RMS(Cart)= 0.00003586 RMS(Int)= 0.00111579 Iteration 7 RMS(Cart)= 0.00002113 RMS(Int)= 0.00113530 Iteration 8 RMS(Cart)= 0.00001245 RMS(Int)= 0.00114692 Iteration 9 RMS(Cart)= 0.00000734 RMS(Int)= 0.00115380 Iteration 10 RMS(Cart)= 0.00000432 RMS(Int)= 0.00115787 Iteration 11 RMS(Cart)= 0.00000255 RMS(Int)= 0.00116028 Iteration 12 RMS(Cart)= 0.00000150 RMS(Int)= 0.00116169 Iteration 13 RMS(Cart)= 0.00000088 RMS(Int)= 0.00116253 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.348166 -1.017528 0.910365 2 6 0 0.005999 -0.000469 1.094965 3 6 0 1.425728 0.000468 1.662479 4 1 0 1.809551 1.017529 1.772879 5 1 0 -0.698325 0.475388 1.781300 6 1 0 -0.042743 0.540203 0.146498 7 1 0 1.462873 -0.475386 2.645206 8 1 0 2.114844 -0.540202 1.008960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092666 0.000000 3 C 2.179149 1.528955 0.000000 4 H 3.088872 2.179148 1.092666 0.000000 5 H 1.763501 1.092506 2.179740 2.565819 0.000000 6 H 1.761619 1.092836 2.178513 2.510766 1.762545 7 H 2.565824 2.179742 1.092506 1.763500 2.514176 8 H 2.510772 2.178516 1.092836 1.761619 3.088988 6 7 8 6 H 0.000000 7 H 3.088987 0.000000 8 H 2.562479 1.762545 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7079658 19.9531994 19.9527990 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.2029662548 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000577 0.000044 -0.001444 Rot= 1.000000 -0.000004 0.000000 0.000009 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8583175221 A.U. after 5 cycles NFock= 5 Conv=0.96D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000161512 -0.000018656 0.000409591 2 6 0.000148189 0.000028081 -0.000359342 3 6 0.000140411 -0.000028066 -0.000362501 4 1 -0.000165265 0.000018656 0.000407890 5 1 -0.000009367 0.000169743 -0.000023901 6 1 0.000030301 -0.000170156 -0.000023061 7 1 0.000023372 -0.000169706 -0.000010942 8 1 -0.000006128 0.000170104 -0.000037734 ------------------------------------------------------------------- Cartesian Forces: Max 0.000409591 RMS 0.000183911 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000327609 RMS 0.000111209 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 352 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01365 0.05355 0.05359 0.05376 0.15966 Eigenvalues --- 0.16000 0.16000 0.16000 0.16065 0.16540 Eigenvalues --- 0.28294 0.34631 0.34636 0.34636 0.34636 Eigenvalues --- 0.34639 0.354351000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.90971327D-06 EMin= 1.36522806D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00283298 RMS(Int)= 0.00000640 Iteration 2 RMS(Cart)= 0.00000576 RMS(Int)= 0.00000124 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000124 Iteration 1 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000076 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06484 0.00000 0.00000 0.00001 0.00001 2.06485 R2 2.88931 -0.00001 0.00000 -0.00007 -0.00007 2.88923 R3 2.06454 0.00006 0.00000 0.00004 0.00004 2.06457 R4 2.06516 -0.00007 0.00000 -0.00003 -0.00003 2.06514 R5 2.06484 0.00000 0.00000 0.00001 0.00001 2.06485 R6 2.06454 0.00006 0.00000 0.00004 0.00004 2.06457 R7 2.06516 -0.00007 0.00000 -0.00003 -0.00003 2.06514 A1 1.94363 -0.00000 0.00000 -0.00002 -0.00003 1.94360 A2 1.87821 -0.00007 0.00000 0.00249 0.00248 1.88070 A3 1.87489 0.00007 0.00000 -0.00246 -0.00246 1.87242 A4 1.94463 -0.00005 0.00000 0.00129 0.00129 1.94591 A5 1.94256 0.00005 0.00000 -0.00133 -0.00133 1.94123 A6 1.87652 0.00000 0.00000 0.00003 0.00003 1.87655 A7 1.94362 -0.00000 0.00000 -0.00002 -0.00003 1.94360 A8 1.94463 -0.00005 0.00000 0.00129 0.00129 1.94591 A9 1.94256 0.00005 0.00000 -0.00133 -0.00133 1.94123 A10 1.87821 -0.00007 0.00000 0.00249 0.00248 1.88070 A11 1.87489 0.00007 0.00000 -0.00246 -0.00246 1.87242 A12 1.87652 0.00000 0.00000 0.00003 0.00003 1.87655 D1 3.06305 0.00033 0.00000 0.00000 0.00000 3.06305 D2 -1.12291 0.00020 0.00000 0.00402 0.00402 -1.11889 D3 0.97144 0.00020 0.00000 0.00403 0.00403 0.97547 D4 -1.12291 0.00020 0.00000 0.00402 0.00402 -1.11888 D5 0.97432 0.00008 0.00000 0.00804 0.00805 0.98237 D6 3.06867 0.00008 0.00000 0.00805 0.00805 3.07672 D7 0.97144 0.00020 0.00000 0.00403 0.00403 0.97547 D8 3.06867 0.00008 0.00000 0.00805 0.00805 3.07672 D9 -1.12016 0.00008 0.00000 0.00806 0.00806 -1.11210 Item Value Threshold Converged? Maximum Force 0.000113 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.006285 0.001800 NO RMS Displacement 0.002833 0.001200 NO Predicted change in Energy=-2.457791D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.348545 -1.017592 0.911552 2 6 0 0.005557 -0.000503 1.096125 3 6 0 1.425249 0.000502 1.663625 4 1 0 1.809008 1.017592 1.774000 5 1 0 -0.699133 0.478714 1.779772 6 1 0 -0.040979 0.536944 0.145732 7 1 0 1.464512 -0.478712 2.644657 8 1 0 2.114094 -0.536944 1.007189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092669 0.000000 3 C 2.179100 1.528916 0.000000 4 H 3.088823 2.179098 1.092669 0.000000 5 H 1.765121 1.092525 2.180637 2.565384 0.000000 6 H 1.760017 1.092823 2.177521 2.510922 1.762568 7 H 2.565389 2.180639 1.092525 1.765120 2.519137 8 H 2.510928 2.177523 1.092823 1.760017 3.089125 6 7 8 6 H 0.000000 7 H 3.089124 0.000000 8 H 2.557281 1.762568 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7064251 19.9545305 19.9533787 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.2034549755 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000484 -0.000031 0.001211 Rot= 1.000000 0.000003 0.000000 -0.000006 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8583199784 A.U. after 5 cycles NFock= 5 Conv=0.64D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000262733 -0.000027431 0.000656221 2 6 0.000262160 0.000041182 -0.000656369 3 6 0.000262559 -0.000041184 -0.000656296 4 1 -0.000261941 0.000027428 0.000656327 5 1 -0.000000104 0.000000078 -0.000000458 6 1 -0.000000497 -0.000000018 0.000000393 7 1 0.000000522 -0.000000022 -0.000000320 8 1 0.000000035 -0.000000034 0.000000502 ------------------------------------------------------------------- Cartesian Forces: Max 0.000656369 RMS 0.000288902 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000558762 RMS 0.000164749 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 352 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.46D-06 DEPred=-2.46D-06 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 1.89D-02 DXNew= 5.0454D-01 5.6562D-02 Trust test= 9.99D-01 RLast= 1.89D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01366 0.05342 0.05359 0.05390 0.15964 Eigenvalues --- 0.16000 0.16000 0.16000 0.16065 0.16540 Eigenvalues --- 0.28294 0.34631 0.34636 0.34636 0.34636 Eigenvalues --- 0.34639 0.354341000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.36609490D-02 Quartic linear search produced a step of 0.00055. Iteration 1 RMS(Cart)= 0.00000410 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06485 -0.00000 0.00000 -0.00000 -0.00000 2.06485 R2 2.88923 0.00000 -0.00000 0.00000 0.00000 2.88924 R3 2.06457 -0.00000 0.00000 -0.00000 -0.00000 2.06457 R4 2.06514 -0.00000 -0.00000 -0.00000 -0.00000 2.06514 R5 2.06485 -0.00000 0.00000 -0.00000 -0.00000 2.06485 R6 2.06457 -0.00000 0.00000 -0.00000 -0.00000 2.06457 R7 2.06514 -0.00000 -0.00000 -0.00000 -0.00000 2.06514 A1 1.94360 0.00000 -0.00000 0.00001 0.00001 1.94361 A2 1.88070 -0.00019 0.00000 -0.00000 -0.00000 1.88070 A3 1.87242 0.00019 -0.00000 -0.00000 -0.00000 1.87242 A4 1.94591 -0.00010 0.00000 0.00000 0.00000 1.94591 A5 1.94123 0.00010 -0.00000 0.00000 0.00000 1.94123 A6 1.87655 -0.00000 0.00000 -0.00001 -0.00001 1.87654 A7 1.94360 0.00000 -0.00000 0.00001 0.00001 1.94361 A8 1.94591 -0.00010 0.00000 0.00000 0.00000 1.94592 A9 1.94123 0.00010 -0.00000 0.00000 0.00000 1.94123 A10 1.88070 -0.00019 0.00000 -0.00000 -0.00000 1.88070 A11 1.87242 0.00019 -0.00000 -0.00000 -0.00000 1.87242 A12 1.87655 -0.00000 0.00000 -0.00001 -0.00001 1.87654 D1 3.06305 0.00056 0.00000 0.00000 0.00000 3.06305 D2 -1.11889 0.00025 0.00000 0.00000 0.00001 -1.11888 D3 0.97547 0.00025 0.00000 -0.00000 0.00000 0.97547 D4 -1.11888 0.00025 0.00000 0.00000 0.00001 -1.11888 D5 0.98237 -0.00005 0.00000 0.00001 0.00001 0.98238 D6 3.07672 -0.00005 0.00000 0.00000 0.00000 3.07673 D7 0.97547 0.00025 0.00000 -0.00000 0.00000 0.97547 D8 3.07672 -0.00005 0.00000 0.00000 0.00000 3.07673 D9 -1.11210 -0.00005 0.00000 -0.00001 -0.00000 -1.11211 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000009 0.001800 YES RMS Displacement 0.000004 0.001200 YES Predicted change in Energy=-1.740999D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0927 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5289 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0925 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0928 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0927 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0925 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0928 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.3602 -DE/DX = 0.0 ! ! A2 A(1,2,5) 107.756 -DE/DX = -0.0002 ! ! A3 A(1,2,6) 107.282 -DE/DX = 0.0002 ! ! A4 A(3,2,5) 111.4925 -DE/DX = -0.0001 ! ! A5 A(3,2,6) 111.2243 -DE/DX = 0.0001 ! ! A6 A(5,2,6) 107.5183 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.36 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.4926 -DE/DX = -0.0001 ! ! A9 A(2,3,8) 111.2245 -DE/DX = 0.0001 ! ! A10 A(4,3,7) 107.7559 -DE/DX = -0.0002 ! ! A11 A(4,3,8) 107.282 -DE/DX = 0.0002 ! ! A12 A(7,3,8) 107.5183 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 175.4998 -DE/DX = 0.0006 ! ! D2 D(1,2,3,7) -64.1075 -DE/DX = 0.0003 ! ! D3 D(1,2,3,8) 55.8905 -DE/DX = 0.0003 ! ! D4 D(5,2,3,4) -64.1073 -DE/DX = 0.0003 ! ! D5 D(5,2,3,7) 56.2854 -DE/DX = -0.0001 ! ! D6 D(5,2,3,8) 176.2833 -DE/DX = -0.0001 ! ! D7 D(6,2,3,4) 55.8904 -DE/DX = 0.0003 ! ! D8 D(6,2,3,7) 176.2831 -DE/DX = -0.0001 ! ! D9 D(6,2,3,8) -63.7189 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00085766 RMS(Int)= 0.00126633 Iteration 2 RMS(Cart)= 0.00000104 RMS(Int)= 0.00126633 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126633 Iteration 1 RMS(Cart)= 0.00050520 RMS(Int)= 0.00074591 Iteration 2 RMS(Cart)= 0.00029766 RMS(Int)= 0.00083130 Iteration 3 RMS(Cart)= 0.00017538 RMS(Int)= 0.00094684 Iteration 4 RMS(Cart)= 0.00010333 RMS(Int)= 0.00103020 Iteration 5 RMS(Cart)= 0.00006088 RMS(Int)= 0.00108334 Iteration 6 RMS(Cart)= 0.00003587 RMS(Int)= 0.00111582 Iteration 7 RMS(Cart)= 0.00002113 RMS(Int)= 0.00113533 Iteration 8 RMS(Cart)= 0.00001245 RMS(Int)= 0.00114695 Iteration 9 RMS(Cart)= 0.00000734 RMS(Int)= 0.00115384 Iteration 10 RMS(Cart)= 0.00000432 RMS(Int)= 0.00115791 Iteration 11 RMS(Cart)= 0.00000255 RMS(Int)= 0.00116031 Iteration 12 RMS(Cart)= 0.00000150 RMS(Int)= 0.00116173 Iteration 13 RMS(Cart)= 0.00000088 RMS(Int)= 0.00116256 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.349696 -1.017692 0.914273 2 6 0 0.006105 -0.000460 1.094749 3 6 0 1.425800 0.000459 1.662249 4 1 0 1.807965 1.017693 1.776764 5 1 0 -0.697365 0.478705 1.779686 6 1 0 -0.042157 0.537033 0.144468 7 1 0 1.463290 -0.478703 2.643375 8 1 0 2.115818 -0.537033 1.007086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092670 0.000000 3 C 2.179102 1.528918 0.000000 4 H 3.089042 2.179100 1.092670 0.000000 5 H 1.763241 1.092524 2.179527 2.562654 0.000000 6 H 1.761917 1.092823 2.178640 2.513638 1.762566 7 H 2.562659 2.179529 1.092525 1.763240 2.516152 8 H 2.513644 2.178642 1.092823 1.761917 3.089115 6 7 8 6 H 0.000000 7 H 3.089115 0.000000 8 H 2.560192 1.762566 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7062063 19.9540121 19.9537723 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.2033966620 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000577 0.000040 -0.001445 Rot= 1.000000 -0.000003 0.000000 0.000008 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8583287431 A.U. after 5 cycles NFock= 5 Conv=0.89D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000133029 -0.000013876 0.000337832 2 6 0.000119152 0.000020773 -0.000287891 3 6 0.000112197 -0.000020757 -0.000290727 4 1 -0.000136427 0.000013875 0.000336250 5 1 -0.000009183 0.000169835 -0.000024537 6 1 0.000029889 -0.000170117 -0.000022420 7 1 0.000023678 -0.000169784 -0.000011524 8 1 -0.000006276 0.000170050 -0.000036982 ------------------------------------------------------------------- Cartesian Forces: Max 0.000337832 RMS 0.000155275 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000266535 RMS 0.000095977 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 353 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01366 0.05358 0.05359 0.05373 0.15966 Eigenvalues --- 0.16000 0.16000 0.16000 0.16065 0.16540 Eigenvalues --- 0.28294 0.34631 0.34636 0.34636 0.34636 Eigenvalues --- 0.34639 0.354341000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.90369236D-06 EMin= 1.36613343D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00283031 RMS(Int)= 0.00000639 Iteration 2 RMS(Cart)= 0.00000575 RMS(Int)= 0.00000123 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000123 Iteration 1 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000076 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06485 0.00000 0.00000 0.00001 0.00001 2.06485 R2 2.88924 -0.00001 0.00000 -0.00007 -0.00007 2.88917 R3 2.06457 0.00006 0.00000 0.00004 0.00004 2.06461 R4 2.06514 -0.00007 0.00000 -0.00003 -0.00003 2.06511 R5 2.06485 0.00000 0.00000 0.00001 0.00001 2.06485 R6 2.06457 0.00006 0.00000 0.00004 0.00004 2.06461 R7 2.06514 -0.00007 0.00000 -0.00003 -0.00003 2.06511 A1 1.94360 -0.00000 0.00000 -0.00002 -0.00002 1.94358 A2 1.87778 -0.00005 0.00000 0.00248 0.00248 1.88026 A3 1.87536 0.00005 0.00000 -0.00246 -0.00246 1.87290 A4 1.94435 -0.00004 0.00000 0.00129 0.00129 1.94564 A5 1.94279 0.00004 0.00000 -0.00132 -0.00132 1.94147 A6 1.87655 0.00000 0.00000 0.00003 0.00003 1.87657 A7 1.94360 -0.00000 0.00000 -0.00002 -0.00002 1.94358 A8 1.94435 -0.00004 0.00000 0.00129 0.00129 1.94564 A9 1.94280 0.00004 0.00000 -0.00132 -0.00132 1.94147 A10 1.87778 -0.00005 0.00000 0.00248 0.00248 1.88026 A11 1.87536 0.00005 0.00000 -0.00246 -0.00246 1.87290 A12 1.87655 0.00000 0.00000 0.00003 0.00003 1.87657 D1 3.07177 0.00027 0.00000 0.00000 0.00000 3.07178 D2 -1.11493 0.00018 0.00000 0.00402 0.00402 -1.11091 D3 0.97943 0.00018 0.00000 0.00403 0.00403 0.98345 D4 -1.11493 0.00018 0.00000 0.00402 0.00402 -1.11091 D5 0.98154 0.00008 0.00000 0.00804 0.00804 0.98958 D6 3.07591 0.00009 0.00000 0.00804 0.00804 3.08395 D7 0.97943 0.00018 0.00000 0.00403 0.00403 0.98345 D8 3.07590 0.00009 0.00000 0.00804 0.00804 3.08395 D9 -1.11292 0.00009 0.00000 0.00805 0.00805 -1.10487 Item Value Threshold Converged? Maximum Force 0.000112 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.006274 0.001800 NO RMS Displacement 0.002830 0.001200 NO Predicted change in Energy=-2.454461D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.350082 -1.017749 0.915456 2 6 0 0.005661 -0.000490 1.095907 3 6 0 1.425323 0.000489 1.663395 4 1 0 1.807431 1.017750 1.777888 5 1 0 -0.698169 0.482025 1.778148 6 1 0 -0.040401 0.533774 0.143714 7 1 0 1.464933 -0.482023 2.642816 8 1 0 2.115066 -0.533773 1.005329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092673 0.000000 3 C 2.179057 1.528883 0.000000 4 H 3.088998 2.179055 1.092673 0.000000 5 H 1.764859 1.092543 2.180428 2.562232 0.000000 6 H 1.760316 1.092809 2.177653 2.513810 1.762587 7 H 2.562237 2.180430 1.092544 1.764858 2.521121 8 H 2.513815 2.177655 1.092809 1.760315 3.089237 6 7 8 6 H 0.000000 7 H 3.089237 0.000000 8 H 2.555009 1.762587 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7048059 19.9552124 19.9542997 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.2038386143 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000483 -0.000028 0.001209 Rot= 1.000000 0.000002 0.000000 -0.000006 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8583311963 A.U. after 5 cycles NFock= 5 Conv=0.62D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000233929 -0.000021678 0.000584263 2 6 0.000233276 0.000032475 -0.000584402 3 6 0.000233877 -0.000032477 -0.000584253 4 1 -0.000233198 0.000021675 0.000584322 5 1 -0.000000102 0.000000087 -0.000000437 6 1 -0.000000477 -0.000000028 0.000000348 7 1 0.000000506 -0.000000016 -0.000000301 8 1 0.000000047 -0.000000039 0.000000459 ------------------------------------------------------------------- Cartesian Forces: Max 0.000584402 RMS 0.000257143 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000497391 RMS 0.000146656 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 353 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.45D-06 DEPred=-2.45D-06 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 1.88D-02 DXNew= 5.0454D-01 5.6509D-02 Trust test= 9.99D-01 RLast= 1.88D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01367 0.05344 0.05359 0.05388 0.15965 Eigenvalues --- 0.16000 0.16000 0.16000 0.16065 0.16540 Eigenvalues --- 0.28295 0.34631 0.34636 0.34636 0.34636 Eigenvalues --- 0.34639 0.354341000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.36690937D-02 Quartic linear search produced a step of 0.00055. Iteration 1 RMS(Cart)= 0.00000396 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06485 -0.00000 0.00000 -0.00000 -0.00000 2.06485 R2 2.88917 0.00000 -0.00000 0.00000 0.00000 2.88918 R3 2.06461 -0.00000 0.00000 -0.00000 -0.00000 2.06461 R4 2.06511 -0.00000 -0.00000 -0.00000 -0.00000 2.06511 R5 2.06485 -0.00000 0.00000 -0.00000 -0.00000 2.06485 R6 2.06461 -0.00000 0.00000 -0.00000 -0.00000 2.06461 R7 2.06511 -0.00000 -0.00000 -0.00000 -0.00000 2.06511 A1 1.94358 0.00000 -0.00000 0.00001 0.00001 1.94358 A2 1.88026 -0.00017 0.00000 -0.00000 -0.00000 1.88026 A3 1.87290 0.00017 -0.00000 -0.00000 -0.00000 1.87290 A4 1.94564 -0.00009 0.00000 0.00000 0.00000 1.94564 A5 1.94147 0.00009 -0.00000 0.00000 0.00000 1.94147 A6 1.87657 -0.00000 0.00000 -0.00001 -0.00001 1.87657 A7 1.94358 0.00000 -0.00000 0.00001 0.00001 1.94358 A8 1.94564 -0.00009 0.00000 0.00000 0.00000 1.94564 A9 1.94147 0.00009 -0.00000 0.00000 0.00000 1.94147 A10 1.88026 -0.00017 0.00000 -0.00000 -0.00000 1.88026 A11 1.87290 0.00017 -0.00000 -0.00000 -0.00000 1.87290 A12 1.87657 -0.00000 0.00000 -0.00001 -0.00001 1.87657 D1 3.07178 0.00050 0.00000 0.00000 0.00000 3.07178 D2 -1.11091 0.00023 0.00000 0.00000 0.00001 -1.11091 D3 0.98345 0.00023 0.00000 -0.00000 0.00000 0.98345 D4 -1.11091 0.00023 0.00000 0.00000 0.00001 -1.11091 D5 0.98958 -0.00005 0.00000 0.00001 0.00001 0.98959 D6 3.08395 -0.00005 0.00000 0.00000 0.00000 3.08396 D7 0.98345 0.00023 0.00000 -0.00000 0.00000 0.98345 D8 3.08395 -0.00005 0.00000 0.00000 0.00000 3.08395 D9 -1.10487 -0.00005 0.00000 -0.00001 -0.00000 -1.10487 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000009 0.001800 YES RMS Displacement 0.000004 0.001200 YES Predicted change in Energy=-1.551577D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0927 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5289 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0925 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0928 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0927 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0925 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0928 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.3589 -DE/DX = 0.0 ! ! A2 A(1,2,5) 107.7312 -DE/DX = -0.0002 ! ! A3 A(1,2,6) 107.3092 -DE/DX = 0.0002 ! ! A4 A(3,2,5) 111.4769 -DE/DX = -0.0001 ! ! A5 A(3,2,6) 111.238 -DE/DX = 0.0001 ! ! A6 A(5,2,6) 107.5196 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.3588 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.477 -DE/DX = -0.0001 ! ! A9 A(2,3,8) 111.2382 -DE/DX = 0.0001 ! ! A10 A(4,3,7) 107.7311 -DE/DX = -0.0002 ! ! A11 A(4,3,8) 107.3091 -DE/DX = 0.0002 ! ! A12 A(7,3,8) 107.5196 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 175.9998 -DE/DX = 0.0005 ! ! D2 D(1,2,3,7) -63.6507 -DE/DX = 0.0002 ! ! D3 D(1,2,3,8) 56.3477 -DE/DX = 0.0002 ! ! D4 D(5,2,3,4) -63.6506 -DE/DX = 0.0002 ! ! D5 D(5,2,3,7) 56.6989 -DE/DX = 0.0 ! ! D6 D(5,2,3,8) 176.6973 -DE/DX = 0.0 ! ! D7 D(6,2,3,4) 56.3477 -DE/DX = 0.0002 ! ! D8 D(6,2,3,7) 176.6972 -DE/DX = 0.0 ! ! D9 D(6,2,3,8) -63.3044 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00085771 RMS(Int)= 0.00126634 Iteration 2 RMS(Cart)= 0.00000104 RMS(Int)= 0.00126634 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126634 Iteration 1 RMS(Cart)= 0.00050524 RMS(Int)= 0.00074593 Iteration 2 RMS(Cart)= 0.00029768 RMS(Int)= 0.00083131 Iteration 3 RMS(Cart)= 0.00017539 RMS(Int)= 0.00094685 Iteration 4 RMS(Cart)= 0.00010334 RMS(Int)= 0.00103022 Iteration 5 RMS(Cart)= 0.00006089 RMS(Int)= 0.00108336 Iteration 6 RMS(Cart)= 0.00003587 RMS(Int)= 0.00111585 Iteration 7 RMS(Cart)= 0.00002114 RMS(Int)= 0.00113536 Iteration 8 RMS(Cart)= 0.00001245 RMS(Int)= 0.00114698 Iteration 9 RMS(Cart)= 0.00000734 RMS(Int)= 0.00115386 Iteration 10 RMS(Cart)= 0.00000432 RMS(Int)= 0.00115794 Iteration 11 RMS(Cart)= 0.00000255 RMS(Int)= 0.00116034 Iteration 12 RMS(Cart)= 0.00000150 RMS(Int)= 0.00116176 Iteration 13 RMS(Cart)= 0.00000088 RMS(Int)= 0.00116259 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.351227 -1.017838 0.918180 2 6 0 0.006210 -0.000452 1.094531 3 6 0 1.425875 0.000451 1.662019 4 1 0 1.806382 1.017838 1.780651 5 1 0 -0.696403 0.482012 1.778061 6 1 0 -0.041582 0.533858 0.142449 7 1 0 1.463714 -0.482010 2.641535 8 1 0 2.116793 -0.533858 1.005227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092673 0.000000 3 C 2.179060 1.528886 0.000000 4 H 3.089193 2.179058 1.092673 0.000000 5 H 1.762978 1.092543 2.179318 2.559502 0.000000 6 H 1.762214 1.092809 2.178772 2.516528 1.762584 7 H 2.559507 2.179320 1.092543 1.762977 2.518140 8 H 2.516533 2.178774 1.092809 1.762213 3.089229 6 7 8 6 H 0.000000 7 H 3.089229 0.000000 8 H 2.557926 1.762585 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7046383 19.9547444 19.9546378 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.2037820900 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000578 0.000035 -0.001445 Rot= 1.000000 -0.000003 0.000000 0.000007 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8583386579 A.U. after 5 cycles NFock= 5 Conv=0.76D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000104394 -0.000009757 0.000265709 2 6 0.000089964 0.000014469 -0.000216050 3 6 0.000083824 -0.000014453 -0.000218568 4 1 -0.000107448 0.000009755 0.000264244 5 1 -0.000008992 0.000169923 -0.000025184 6 1 0.000029489 -0.000170073 -0.000021787 7 1 0.000023986 -0.000169857 -0.000012120 8 1 -0.000006428 0.000169992 -0.000036244 ------------------------------------------------------------------- Cartesian Forces: Max 0.000265709 RMS 0.000127921 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000205173 RMS 0.000081816 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 354 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01367 0.05359 0.05361 0.05371 0.15967 Eigenvalues --- 0.16000 0.16000 0.16000 0.16065 0.16540 Eigenvalues --- 0.28295 0.34631 0.34636 0.34636 0.34636 Eigenvalues --- 0.34639 0.354341000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.89842447D-06 EMin= 1.36694248D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00282795 RMS(Int)= 0.00000638 Iteration 2 RMS(Cart)= 0.00000574 RMS(Int)= 0.00000123 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000123 Iteration 1 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000076 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06485 0.00000 0.00000 0.00000 0.00000 2.06486 R2 2.88918 -0.00001 0.00000 -0.00006 -0.00006 2.88912 R3 2.06461 0.00007 0.00000 0.00004 0.00004 2.06464 R4 2.06511 -0.00007 0.00000 -0.00003 -0.00003 2.06508 R5 2.06485 0.00000 0.00000 0.00000 0.00000 2.06486 R6 2.06461 0.00007 0.00000 0.00004 0.00004 2.06464 R7 2.06511 -0.00007 0.00000 -0.00003 -0.00003 2.06508 A1 1.94358 -0.00000 0.00000 -0.00002 -0.00002 1.94356 A2 1.87735 -0.00003 0.00000 0.00248 0.00248 1.87983 A3 1.87583 0.00003 0.00000 -0.00246 -0.00246 1.87337 A4 1.94408 -0.00003 0.00000 0.00129 0.00129 1.94537 A5 1.94303 0.00003 0.00000 -0.00132 -0.00132 1.94171 A6 1.87657 0.00000 0.00000 0.00002 0.00002 1.87659 A7 1.94358 -0.00000 0.00000 -0.00002 -0.00002 1.94356 A8 1.94408 -0.00003 0.00000 0.00129 0.00129 1.94537 A9 1.94304 0.00003 0.00000 -0.00132 -0.00132 1.94172 A10 1.87734 -0.00003 0.00000 0.00248 0.00248 1.87982 A11 1.87583 0.00003 0.00000 -0.00246 -0.00246 1.87337 A12 1.87657 0.00000 0.00000 0.00002 0.00002 1.87659 D1 3.08050 0.00021 0.00000 0.00000 0.00000 3.08050 D2 -1.10696 0.00015 0.00000 0.00402 0.00402 -1.10295 D3 0.98741 0.00015 0.00000 0.00402 0.00402 0.99143 D4 -1.10696 0.00015 0.00000 0.00401 0.00402 -1.10294 D5 0.98876 0.00009 0.00000 0.00803 0.00803 0.99679 D6 3.08313 0.00009 0.00000 0.00804 0.00804 3.09117 D7 0.98741 0.00015 0.00000 0.00402 0.00402 0.99143 D8 3.08313 0.00009 0.00000 0.00804 0.00804 3.09117 D9 -1.10569 0.00009 0.00000 0.00804 0.00804 -1.09764 Item Value Threshold Converged? Maximum Force 0.000112 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.006264 0.001800 NO RMS Displacement 0.002828 0.001200 NO Predicted change in Energy=-2.451506D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.351622 -1.017888 0.919358 2 6 0 0.005765 -0.000478 1.095687 3 6 0 1.425400 0.000478 1.663165 4 1 0 1.805857 1.017888 1.781776 5 1 0 -0.697204 0.485326 1.776511 6 1 0 -0.039834 0.530597 0.141707 7 1 0 1.465362 -0.485324 2.640964 8 1 0 2.116038 -0.530597 1.003483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092676 0.000000 3 C 2.179019 1.528854 0.000000 4 H 3.089153 2.179018 1.092676 0.000000 5 H 1.764594 1.092562 2.180223 2.559094 0.000000 6 H 1.760613 1.092794 2.177791 2.516715 1.762603 7 H 2.559098 2.180225 1.092562 1.764593 2.523119 8 H 2.516720 2.177793 1.092795 1.760613 3.089337 6 7 8 6 H 0.000000 7 H 3.089336 0.000000 8 H 2.552759 1.762604 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7033732 19.9558124 19.9551113 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.2041756913 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000483 -0.000024 0.001208 Rot= 1.000000 0.000002 0.000000 -0.000005 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8583411083 A.U. after 5 cycles NFock= 5 Conv=0.60D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000204979 -0.000016571 0.000511977 2 6 0.000204275 0.000024785 -0.000512105 3 6 0.000205051 -0.000024787 -0.000511888 4 1 -0.000204334 0.000016568 0.000511980 5 1 -0.000000083 0.000000087 -0.000000424 6 1 -0.000000452 -0.000000051 0.000000329 7 1 0.000000486 -0.000000002 -0.000000299 8 1 0.000000036 -0.000000029 0.000000430 ------------------------------------------------------------------- Cartesian Forces: Max 0.000512105 RMS 0.000225263 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000435765 RMS 0.000128486 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 354 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.45D-06 DEPred=-2.45D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.88D-02 DXNew= 5.0454D-01 5.6462D-02 Trust test= 1.00D+00 RLast= 1.88D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01368 0.05347 0.05359 0.05385 0.15965 Eigenvalues --- 0.16000 0.16000 0.16000 0.16065 0.16540 Eigenvalues --- 0.28295 0.34631 0.34636 0.34636 0.34636 Eigenvalues --- 0.34639 0.354331000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.36762974D-02 Quartic linear search produced a step of 0.00055. Iteration 1 RMS(Cart)= 0.00000377 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06486 -0.00000 0.00000 -0.00000 -0.00000 2.06486 R2 2.88912 0.00000 -0.00000 0.00000 0.00000 2.88912 R3 2.06464 -0.00000 0.00000 -0.00000 -0.00000 2.06464 R4 2.06508 -0.00000 -0.00000 -0.00000 -0.00000 2.06508 R5 2.06486 -0.00000 0.00000 -0.00000 -0.00000 2.06486 R6 2.06464 -0.00000 0.00000 -0.00000 -0.00000 2.06464 R7 2.06508 -0.00000 -0.00000 -0.00000 -0.00000 2.06508 A1 1.94356 0.00000 -0.00000 0.00000 0.00000 1.94356 A2 1.87983 -0.00015 0.00000 -0.00000 -0.00000 1.87983 A3 1.87337 0.00015 -0.00000 -0.00000 -0.00000 1.87337 A4 1.94537 -0.00008 0.00000 0.00000 0.00000 1.94537 A5 1.94171 0.00008 -0.00000 0.00000 0.00000 1.94171 A6 1.87659 -0.00000 0.00000 -0.00001 -0.00001 1.87659 A7 1.94356 0.00000 -0.00000 0.00000 0.00000 1.94356 A8 1.94537 -0.00008 0.00000 0.00000 0.00000 1.94537 A9 1.94172 0.00008 -0.00000 0.00000 0.00000 1.94172 A10 1.87982 -0.00015 0.00000 -0.00000 -0.00000 1.87982 A11 1.87337 0.00015 -0.00000 -0.00000 -0.00000 1.87337 A12 1.87659 -0.00000 0.00000 -0.00001 -0.00001 1.87659 D1 3.08050 0.00044 0.00000 0.00000 0.00000 3.08050 D2 -1.10295 0.00020 0.00000 0.00000 0.00001 -1.10294 D3 0.99143 0.00020 0.00000 -0.00000 0.00000 0.99143 D4 -1.10294 0.00020 0.00000 0.00000 0.00001 -1.10294 D5 0.99679 -0.00004 0.00000 0.00001 0.00001 0.99680 D6 3.09117 -0.00004 0.00000 0.00000 0.00000 3.09117 D7 0.99143 0.00020 0.00000 -0.00000 0.00000 0.99143 D8 3.09117 -0.00004 0.00000 0.00000 0.00000 3.09117 D9 -1.09764 -0.00004 0.00000 -0.00000 -0.00000 -1.09764 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000008 0.001800 YES RMS Displacement 0.000004 0.001200 YES Predicted change in Energy=-1.360808D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0927 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5289 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0926 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0928 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0927 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0926 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0928 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.3577 -DE/DX = 0.0 ! ! A2 A(1,2,5) 107.7061 -DE/DX = -0.0001 ! ! A3 A(1,2,6) 107.3364 -DE/DX = 0.0001 ! ! A4 A(3,2,5) 111.4613 -DE/DX = -0.0001 ! ! A5 A(3,2,6) 111.252 -DE/DX = 0.0001 ! ! A6 A(5,2,6) 107.5208 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.3576 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.4614 -DE/DX = -0.0001 ! ! A9 A(2,3,8) 111.2522 -DE/DX = 0.0001 ! ! A10 A(4,3,7) 107.706 -DE/DX = -0.0001 ! ! A11 A(4,3,8) 107.3363 -DE/DX = 0.0001 ! ! A12 A(7,3,8) 107.5208 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 176.4998 -DE/DX = 0.0004 ! ! D2 D(1,2,3,7) -63.1941 -DE/DX = 0.0002 ! ! D3 D(1,2,3,8) 56.8048 -DE/DX = 0.0002 ! ! D4 D(5,2,3,4) -63.194 -DE/DX = 0.0002 ! ! D5 D(5,2,3,7) 57.1121 -DE/DX = 0.0 ! ! D6 D(5,2,3,8) 177.111 -DE/DX = 0.0 ! ! D7 D(6,2,3,4) 56.8047 -DE/DX = 0.0002 ! ! D8 D(6,2,3,7) 177.1108 -DE/DX = 0.0 ! ! D9 D(6,2,3,8) -62.8903 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00085775 RMS(Int)= 0.00126634 Iteration 2 RMS(Cart)= 0.00000104 RMS(Int)= 0.00126634 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126634 Iteration 1 RMS(Cart)= 0.00050526 RMS(Int)= 0.00074594 Iteration 2 RMS(Cart)= 0.00029770 RMS(Int)= 0.00083133 Iteration 3 RMS(Cart)= 0.00017541 RMS(Int)= 0.00094687 Iteration 4 RMS(Cart)= 0.00010335 RMS(Int)= 0.00103024 Iteration 5 RMS(Cart)= 0.00006089 RMS(Int)= 0.00108338 Iteration 6 RMS(Cart)= 0.00003588 RMS(Int)= 0.00111587 Iteration 7 RMS(Cart)= 0.00002114 RMS(Int)= 0.00113538 Iteration 8 RMS(Cart)= 0.00001246 RMS(Int)= 0.00114700 Iteration 9 RMS(Cart)= 0.00000734 RMS(Int)= 0.00115389 Iteration 10 RMS(Cart)= 0.00000432 RMS(Int)= 0.00115796 Iteration 11 RMS(Cart)= 0.00000255 RMS(Int)= 0.00116037 Iteration 12 RMS(Cart)= 0.00000150 RMS(Int)= 0.00116178 Iteration 13 RMS(Cart)= 0.00000088 RMS(Int)= 0.00116262 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.352762 -1.017964 0.922085 2 6 0 0.006314 -0.000446 1.094311 3 6 0 1.425951 0.000445 1.661789 4 1 0 1.804802 1.017965 1.784538 5 1 0 -0.695440 0.485308 1.776422 6 1 0 -0.041018 0.530677 0.140441 7 1 0 1.464145 -0.485306 2.639684 8 1 0 2.117769 -0.530676 1.003383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092676 0.000000 3 C 2.179022 1.528857 0.000000 4 H 3.089322 2.179021 1.092676 0.000000 5 H 1.762711 1.092562 2.179113 2.556364 0.000000 6 H 1.762510 1.092794 2.178909 2.519436 1.762601 7 H 2.556369 2.179115 1.092562 1.762710 2.520143 8 H 2.519440 2.178912 1.092795 1.762509 3.089330 6 7 8 6 H 0.000000 7 H 3.089329 0.000000 8 H 2.555680 1.762601 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7032610 19.9553976 19.9553964 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.2041231205 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000578 0.000030 -0.001445 Rot= 1.000000 -0.000003 0.000000 0.000006 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8583472613 A.U. after 5 cycles NFock= 5 Conv=0.64D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000075631 -0.000006303 0.000193262 2 6 0.000060643 0.000009179 -0.000143879 3 6 0.000055319 -0.000009161 -0.000146077 4 1 -0.000078338 0.000006301 0.000191915 5 1 -0.000008804 0.000170009 -0.000025840 6 1 0.000029092 -0.000170030 -0.000021153 7 1 0.000024303 -0.000169930 -0.000012720 8 1 -0.000006583 0.000169935 -0.000035508 ------------------------------------------------------------------- Cartesian Forces: Max 0.000193262 RMS 0.000103022 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000143554 RMS 0.000069459 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 355 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01368 0.05359 0.05364 0.05369 0.15967 Eigenvalues --- 0.16000 0.16000 0.16000 0.16065 0.16540 Eigenvalues --- 0.28295 0.34631 0.34636 0.34636 0.34636 Eigenvalues --- 0.34639 0.354331000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.89384137D-06 EMin= 1.36765743D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00282589 RMS(Int)= 0.00000637 Iteration 2 RMS(Cart)= 0.00000573 RMS(Int)= 0.00000123 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000123 Iteration 1 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000076 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06486 0.00000 0.00000 0.00000 0.00000 2.06486 R2 2.88912 -0.00001 0.00000 -0.00005 -0.00005 2.88907 R3 2.06464 0.00007 0.00000 0.00004 0.00004 2.06468 R4 2.06508 -0.00007 0.00000 -0.00003 -0.00003 2.06505 R5 2.06486 0.00000 0.00000 0.00000 0.00000 2.06486 R6 2.06464 0.00007 0.00000 0.00003 0.00003 2.06468 R7 2.06508 -0.00007 0.00000 -0.00003 -0.00003 2.06505 A1 1.94356 -0.00000 0.00000 -0.00002 -0.00002 1.94354 A2 1.87691 -0.00001 0.00000 0.00248 0.00248 1.87938 A3 1.87630 0.00001 0.00000 -0.00246 -0.00246 1.87385 A4 1.94381 -0.00002 0.00000 0.00129 0.00129 1.94510 A5 1.94328 0.00002 0.00000 -0.00132 -0.00132 1.94196 A6 1.87659 0.00000 0.00000 0.00002 0.00002 1.87661 A7 1.94356 -0.00000 0.00000 -0.00002 -0.00002 1.94354 A8 1.94381 -0.00002 0.00000 0.00129 0.00129 1.94510 A9 1.94328 0.00002 0.00000 -0.00132 -0.00132 1.94196 A10 1.87690 -0.00001 0.00000 0.00248 0.00248 1.87938 A11 1.87630 0.00001 0.00000 -0.00246 -0.00246 1.87385 A12 1.87659 0.00000 0.00000 0.00002 0.00002 1.87661 D1 3.08923 0.00014 0.00000 0.00000 0.00000 3.08923 D2 -1.09899 0.00012 0.00000 0.00401 0.00401 -1.09498 D3 0.99538 0.00012 0.00000 0.00402 0.00402 0.99940 D4 -1.09899 0.00012 0.00000 0.00401 0.00401 -1.09498 D5 0.99598 0.00010 0.00000 0.00802 0.00803 1.00400 D6 3.09035 0.00010 0.00000 0.00803 0.00803 3.09838 D7 0.99538 0.00012 0.00000 0.00402 0.00402 0.99940 D8 3.09035 0.00010 0.00000 0.00803 0.00803 3.09838 D9 -1.09846 0.00010 0.00000 0.00804 0.00804 -1.09042 Item Value Threshold Converged? Maximum Force 0.000112 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.006254 0.001800 NO RMS Displacement 0.002826 0.001200 NO Predicted change in Energy=-2.448892D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.353165 -1.018007 0.923259 2 6 0 0.005867 -0.000468 1.095466 3 6 0 1.425479 0.000467 1.662934 4 1 0 1.804285 1.018008 1.785666 5 1 0 -0.696237 0.488617 1.774862 6 1 0 -0.039277 0.527414 0.139710 7 1 0 1.465798 -0.488616 2.639102 8 1 0 2.117011 -0.527414 1.001653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092678 0.000000 3 C 2.178987 1.528829 0.000000 4 H 3.089287 2.178985 1.092678 0.000000 5 H 1.764325 1.092580 2.180022 2.555969 0.000000 6 H 1.760910 1.092780 2.177934 2.519638 1.762618 7 H 2.555973 2.180023 1.092581 1.764325 2.525132 8 H 2.519642 2.177936 1.092780 1.760910 3.089423 6 7 8 6 H 0.000000 7 H 3.089422 0.000000 8 H 2.550527 1.762618 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7021320 19.9563326 19.9558156 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.2044682123 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000483 -0.000021 0.001208 Rot= 1.000000 0.000002 0.000000 -0.000004 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8583497091 A.U. after 5 cycles NFock= 5 Conv=0.62D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000175913 -0.000012140 0.000439395 2 6 0.000175159 0.000018118 -0.000439522 3 6 0.000176112 -0.000018120 -0.000439238 4 1 -0.000175352 0.000012137 0.000439345 5 1 -0.000000071 0.000000091 -0.000000405 6 1 -0.000000429 -0.000000075 0.000000312 7 1 0.000000465 0.000000007 -0.000000291 8 1 0.000000027 -0.000000018 0.000000403 ------------------------------------------------------------------- Cartesian Forces: Max 0.000439522 RMS 0.000193277 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000373916 RMS 0.000110251 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 355 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.45D-06 DEPred=-2.45D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.88D-02 DXNew= 5.0454D-01 5.6421D-02 Trust test= 1.00D+00 RLast= 1.88D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01368 0.05350 0.05359 0.05383 0.15965 Eigenvalues --- 0.16000 0.16000 0.16000 0.16065 0.16540 Eigenvalues --- 0.28296 0.34631 0.34636 0.34636 0.34636 Eigenvalues --- 0.34639 0.354331000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.36826050D-02 Quartic linear search produced a step of 0.00055. Iteration 1 RMS(Cart)= 0.00000358 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06486 -0.00000 0.00000 -0.00000 -0.00000 2.06486 R2 2.88907 0.00000 -0.00000 0.00000 0.00000 2.88907 R3 2.06468 -0.00000 0.00000 -0.00000 -0.00000 2.06468 R4 2.06505 -0.00000 -0.00000 -0.00000 -0.00000 2.06505 R5 2.06486 -0.00000 0.00000 -0.00000 -0.00000 2.06486 R6 2.06468 -0.00000 0.00000 -0.00000 -0.00000 2.06468 R7 2.06505 -0.00000 -0.00000 -0.00000 -0.00000 2.06505 A1 1.94354 0.00000 -0.00000 0.00000 0.00000 1.94355 A2 1.87938 -0.00013 0.00000 -0.00000 -0.00000 1.87938 A3 1.87385 0.00013 -0.00000 -0.00000 -0.00000 1.87384 A4 1.94510 -0.00007 0.00000 0.00000 0.00000 1.94510 A5 1.94196 0.00007 -0.00000 0.00000 0.00000 1.94196 A6 1.87661 -0.00000 0.00000 -0.00000 -0.00000 1.87661 A7 1.94354 0.00000 -0.00000 0.00000 0.00000 1.94354 A8 1.94510 -0.00007 0.00000 0.00000 0.00000 1.94510 A9 1.94196 0.00007 -0.00000 0.00000 0.00000 1.94196 A10 1.87938 -0.00013 0.00000 -0.00000 -0.00000 1.87938 A11 1.87385 0.00013 -0.00000 -0.00000 -0.00000 1.87384 A12 1.87661 -0.00000 0.00000 -0.00000 -0.00000 1.87661 D1 3.08923 0.00037 0.00000 0.00000 0.00000 3.08923 D2 -1.09498 0.00017 0.00000 0.00000 0.00001 -1.09497 D3 0.99940 0.00017 0.00000 -0.00000 0.00000 0.99940 D4 -1.09498 0.00017 0.00000 0.00000 0.00001 -1.09497 D5 1.00400 -0.00004 0.00000 0.00000 0.00001 1.00401 D6 3.09838 -0.00004 0.00000 0.00000 0.00000 3.09839 D7 0.99940 0.00017 0.00000 -0.00000 0.00000 0.99940 D8 3.09838 -0.00004 0.00000 0.00000 0.00000 3.09838 D9 -1.09042 -0.00004 0.00000 -0.00000 0.00000 -1.09042 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000008 0.001800 YES RMS Displacement 0.000004 0.001200 YES Predicted change in Energy=-1.169150D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0927 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5288 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0926 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0928 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0927 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0926 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0928 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.3567 -DE/DX = 0.0 ! ! A2 A(1,2,5) 107.6807 -DE/DX = -0.0001 ! ! A3 A(1,2,6) 107.3635 -DE/DX = 0.0001 ! ! A4 A(3,2,5) 111.4458 -DE/DX = -0.0001 ! ! A5 A(3,2,6) 111.2661 -DE/DX = 0.0001 ! ! A6 A(5,2,6) 107.5218 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.3566 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.4459 -DE/DX = -0.0001 ! ! A9 A(2,3,8) 111.2663 -DE/DX = 0.0001 ! ! A10 A(4,3,7) 107.6806 -DE/DX = -0.0001 ! ! A11 A(4,3,8) 107.3634 -DE/DX = 0.0001 ! ! A12 A(7,3,8) 107.5218 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 176.9998 -DE/DX = 0.0004 ! ! D2 D(1,2,3,7) -62.7376 -DE/DX = 0.0002 ! ! D3 D(1,2,3,8) 57.2616 -DE/DX = 0.0002 ! ! D4 D(5,2,3,4) -62.7375 -DE/DX = 0.0002 ! ! D5 D(5,2,3,7) 57.525 -DE/DX = 0.0 ! ! D6 D(5,2,3,8) 177.5243 -DE/DX = 0.0 ! ! D7 D(6,2,3,4) 57.2616 -DE/DX = 0.0002 ! ! D8 D(6,2,3,7) 177.5241 -DE/DX = 0.0 ! ! D9 D(6,2,3,8) -62.4767 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00085779 RMS(Int)= 0.00126635 Iteration 2 RMS(Cart)= 0.00000104 RMS(Int)= 0.00126635 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126635 Iteration 1 RMS(Cart)= 0.00050529 RMS(Int)= 0.00074595 Iteration 2 RMS(Cart)= 0.00029772 RMS(Int)= 0.00083134 Iteration 3 RMS(Cart)= 0.00017542 RMS(Int)= 0.00094688 Iteration 4 RMS(Cart)= 0.00010336 RMS(Int)= 0.00103026 Iteration 5 RMS(Cart)= 0.00006090 RMS(Int)= 0.00108340 Iteration 6 RMS(Cart)= 0.00003588 RMS(Int)= 0.00111589 Iteration 7 RMS(Cart)= 0.00002114 RMS(Int)= 0.00113540 Iteration 8 RMS(Cart)= 0.00001246 RMS(Int)= 0.00114702 Iteration 9 RMS(Cart)= 0.00000734 RMS(Int)= 0.00115391 Iteration 10 RMS(Cart)= 0.00000432 RMS(Int)= 0.00115798 Iteration 11 RMS(Cart)= 0.00000255 RMS(Int)= 0.00116039 Iteration 12 RMS(Cart)= 0.00000150 RMS(Int)= 0.00116181 Iteration 13 RMS(Cart)= 0.00000088 RMS(Int)= 0.00116264 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.354298 -1.018072 0.925989 2 6 0 0.006416 -0.000440 1.094089 3 6 0 1.426030 0.000440 1.661558 4 1 0 1.803225 1.018072 1.788425 5 1 0 -0.694475 0.488594 1.774771 6 1 0 -0.040465 0.527489 0.138443 7 1 0 1.464584 -0.488593 2.637822 8 1 0 2.118745 -0.527489 1.001554 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092679 0.000000 3 C 2.178990 1.528832 0.000000 4 H 3.089431 2.178989 1.092679 0.000000 5 H 1.762440 1.092580 2.178911 2.553241 0.000000 6 H 1.762805 1.092780 2.179052 2.522361 1.762615 7 H 2.553244 2.178913 1.092580 1.762440 2.522159 8 H 2.522365 2.179054 1.092780 1.762804 3.089417 6 7 8 6 H 0.000000 7 H 3.089416 0.000000 8 H 2.553454 1.762616 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7020752 19.9560475 19.9559705 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.2044193249 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000578 0.000026 -0.001445 Rot= 1.000000 -0.000002 0.000000 0.000005 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8583545487 A.U. after 5 cycles NFock= 5 Conv=0.51D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000046753 -0.000003516 0.000120532 2 6 0.000031212 0.000004910 -0.000071410 3 6 0.000026690 -0.000004892 -0.000073295 4 1 -0.000049118 0.000003514 0.000119303 5 1 -0.000008613 0.000170091 -0.000026507 6 1 0.000028701 -0.000169988 -0.000020517 7 1 0.000024625 -0.000170000 -0.000013331 8 1 -0.000006744 0.000169881 -0.000034776 ------------------------------------------------------------------- Cartesian Forces: Max 0.000170091 RMS 0.000082975 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000103938 RMS 0.000060103 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 356 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01368 0.05359 0.05366 0.05367 0.15968 Eigenvalues --- 0.16000 0.16000 0.16000 0.16065 0.16540 Eigenvalues --- 0.28296 0.34631 0.34636 0.34636 0.34636 Eigenvalues --- 0.34639 0.354331000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.88995143D-06 EMin= 1.36828274D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00282412 RMS(Int)= 0.00000636 Iteration 2 RMS(Cart)= 0.00000573 RMS(Int)= 0.00000123 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000123 Iteration 1 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000076 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06486 0.00000 0.00000 0.00000 0.00000 2.06487 R2 2.88907 -0.00001 0.00000 -0.00004 -0.00004 2.88903 R3 2.06468 0.00007 0.00000 0.00003 0.00003 2.06471 R4 2.06505 -0.00007 0.00000 -0.00003 -0.00003 2.06503 R5 2.06486 0.00000 0.00000 0.00000 0.00000 2.06487 R6 2.06468 0.00007 0.00000 0.00003 0.00003 2.06471 R7 2.06505 -0.00007 0.00000 -0.00003 -0.00003 2.06503 A1 1.94354 -0.00000 0.00000 -0.00001 -0.00002 1.94353 A2 1.87646 0.00001 0.00000 0.00248 0.00247 1.87894 A3 1.87678 -0.00001 0.00000 -0.00246 -0.00246 1.87432 A4 1.94354 -0.00001 0.00000 0.00129 0.00129 1.94483 A5 1.94352 0.00001 0.00000 -0.00131 -0.00131 1.94221 A6 1.87661 0.00000 0.00000 0.00002 0.00002 1.87662 A7 1.94354 -0.00000 0.00000 -0.00001 -0.00002 1.94353 A8 1.94354 -0.00001 0.00000 0.00129 0.00129 1.94483 A9 1.94353 0.00001 0.00000 -0.00131 -0.00131 1.94221 A10 1.87646 0.00001 0.00000 0.00248 0.00248 1.87894 A11 1.87678 -0.00001 0.00000 -0.00246 -0.00246 1.87432 A12 1.87661 0.00000 0.00000 0.00002 0.00002 1.87662 D1 3.09795 0.00008 0.00000 0.00000 0.00000 3.09796 D2 -1.09102 0.00009 0.00000 0.00401 0.00401 -1.08701 D3 1.00336 0.00009 0.00000 0.00402 0.00402 1.00737 D4 -1.09102 0.00009 0.00000 0.00401 0.00401 -1.08701 D5 1.00318 0.00010 0.00000 0.00802 0.00802 1.01120 D6 3.09756 0.00010 0.00000 0.00803 0.00803 3.10559 D7 1.00336 0.00009 0.00000 0.00402 0.00402 1.00737 D8 3.09756 0.00010 0.00000 0.00803 0.00803 3.10559 D9 -1.09124 0.00010 0.00000 0.00803 0.00803 -1.08321 Item Value Threshold Converged? Maximum Force 0.000112 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.006244 0.001800 NO RMS Displacement 0.002824 0.001200 NO Predicted change in Energy=-2.446622D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.354709 -1.018108 0.927159 2 6 0 0.005967 -0.000459 1.095243 3 6 0 1.425560 0.000459 1.662703 4 1 0 1.802716 1.018109 1.789556 5 1 0 -0.695268 0.491899 1.773199 6 1 0 -0.038731 0.524225 0.137724 7 1 0 1.466242 -0.491897 2.637230 8 1 0 2.117984 -0.524225 0.999838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092680 0.000000 3 C 2.178959 1.528808 0.000000 4 H 3.089400 2.178958 1.092680 0.000000 5 H 1.764054 1.092598 2.179824 2.552859 0.000000 6 H 1.761205 1.092765 2.178082 2.522578 1.762630 7 H 2.552862 2.179825 1.092599 1.764053 2.527158 8 H 2.522581 2.178084 1.092765 1.761205 3.089496 6 7 8 6 H 0.000000 7 H 3.089495 0.000000 8 H 2.548315 1.762630 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7010833 19.9567731 19.9564122 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.2047160559 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000482 -0.000017 0.001207 Rot= 1.000000 0.000001 0.000000 -0.000004 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8583569945 A.U. after 5 cycles NFock= 5 Conv=0.71D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000146746 -0.000008389 0.000366561 2 6 0.000145941 0.000012481 -0.000366692 3 6 0.000147077 -0.000012483 -0.000366338 4 1 -0.000146268 0.000008387 0.000366459 5 1 -0.000000061 0.000000096 -0.000000383 6 1 -0.000000406 -0.000000099 0.000000295 7 1 0.000000445 0.000000013 -0.000000278 8 1 0.000000019 -0.000000006 0.000000376 ------------------------------------------------------------------- Cartesian Forces: Max 0.000366692 RMS 0.000161198 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000311874 RMS 0.000091958 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 356 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.45D-06 DEPred=-2.45D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.88D-02 DXNew= 5.0454D-01 5.6385D-02 Trust test= 1.00D+00 RLast= 1.88D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01369 0.05353 0.05359 0.05380 0.15966 Eigenvalues --- 0.16000 0.16000 0.16000 0.16065 0.16540 Eigenvalues --- 0.28296 0.34631 0.34636 0.34636 0.34636 Eigenvalues --- 0.34639 0.354321000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.36880452D-02 Quartic linear search produced a step of 0.00055. Iteration 1 RMS(Cart)= 0.00000340 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06487 -0.00000 0.00000 -0.00000 -0.00000 2.06487 R2 2.88903 0.00000 -0.00000 0.00000 0.00000 2.88903 R3 2.06471 -0.00000 0.00000 -0.00000 -0.00000 2.06471 R4 2.06503 -0.00000 -0.00000 -0.00000 -0.00000 2.06503 R5 2.06487 -0.00000 0.00000 -0.00000 -0.00000 2.06487 R6 2.06471 -0.00000 0.00000 -0.00000 -0.00000 2.06471 R7 2.06503 -0.00000 -0.00000 -0.00000 -0.00000 2.06503 A1 1.94353 0.00000 -0.00000 0.00000 0.00000 1.94353 A2 1.87894 -0.00010 0.00000 -0.00000 -0.00000 1.87894 A3 1.87432 0.00010 -0.00000 -0.00000 -0.00000 1.87432 A4 1.94483 -0.00006 0.00000 0.00000 0.00000 1.94483 A5 1.94221 0.00006 -0.00000 0.00000 0.00000 1.94221 A6 1.87662 -0.00000 0.00000 -0.00000 -0.00000 1.87662 A7 1.94353 0.00000 -0.00000 0.00000 0.00000 1.94353 A8 1.94483 -0.00006 0.00000 0.00000 0.00000 1.94483 A9 1.94221 0.00006 -0.00000 0.00000 0.00000 1.94221 A10 1.87894 -0.00010 0.00000 -0.00000 -0.00000 1.87894 A11 1.87432 0.00010 -0.00000 -0.00000 -0.00000 1.87432 A12 1.87662 -0.00000 0.00000 -0.00000 -0.00000 1.87662 D1 3.09796 0.00031 0.00000 0.00000 0.00000 3.09796 D2 -1.08701 0.00014 0.00000 0.00000 0.00000 -1.08701 D3 1.00737 0.00014 0.00000 -0.00000 0.00000 1.00737 D4 -1.08701 0.00014 0.00000 0.00000 0.00000 -1.08701 D5 1.01120 -0.00003 0.00000 0.00000 0.00001 1.01121 D6 3.10559 -0.00003 0.00000 0.00000 0.00000 3.10560 D7 1.00737 0.00014 0.00000 -0.00000 0.00000 1.00737 D8 3.10559 -0.00003 0.00000 0.00000 0.00000 3.10559 D9 -1.08321 -0.00003 0.00000 -0.00000 0.00000 -1.08321 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000008 0.001800 YES RMS Displacement 0.000003 0.001200 YES Predicted change in Energy=-9.766826D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0927 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5288 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0926 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0928 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0927 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0926 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0928 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.3559 -DE/DX = 0.0 ! ! A2 A(1,2,5) 107.6551 -DE/DX = -0.0001 ! ! A3 A(1,2,6) 107.3905 -DE/DX = 0.0001 ! ! A4 A(3,2,5) 111.4303 -DE/DX = -0.0001 ! ! A5 A(3,2,6) 111.2804 -DE/DX = 0.0001 ! ! A6 A(5,2,6) 107.5227 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.3558 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.4304 -DE/DX = -0.0001 ! ! A9 A(2,3,8) 111.2806 -DE/DX = 0.0001 ! ! A10 A(4,3,7) 107.6551 -DE/DX = -0.0001 ! ! A11 A(4,3,8) 107.3905 -DE/DX = 0.0001 ! ! A12 A(7,3,8) 107.5227 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 177.4998 -DE/DX = 0.0003 ! ! D2 D(1,2,3,7) -62.2813 -DE/DX = 0.0001 ! ! D3 D(1,2,3,8) 57.7182 -DE/DX = 0.0001 ! ! D4 D(5,2,3,4) -62.2812 -DE/DX = 0.0001 ! ! D5 D(5,2,3,7) 57.9377 -DE/DX = 0.0 ! ! D6 D(5,2,3,8) 177.9373 -DE/DX = 0.0 ! ! D7 D(6,2,3,4) 57.7182 -DE/DX = 0.0001 ! ! D8 D(6,2,3,7) 177.9371 -DE/DX = 0.0 ! ! D9 D(6,2,3,8) -62.0634 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00085782 RMS(Int)= 0.00126636 Iteration 2 RMS(Cart)= 0.00000104 RMS(Int)= 0.00126635 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126635 Iteration 1 RMS(Cart)= 0.00050531 RMS(Int)= 0.00074596 Iteration 2 RMS(Cart)= 0.00029773 RMS(Int)= 0.00083135 Iteration 3 RMS(Cart)= 0.00017543 RMS(Int)= 0.00094689 Iteration 4 RMS(Cart)= 0.00010336 RMS(Int)= 0.00103027 Iteration 5 RMS(Cart)= 0.00006090 RMS(Int)= 0.00108341 Iteration 6 RMS(Cart)= 0.00003588 RMS(Int)= 0.00111591 Iteration 7 RMS(Cart)= 0.00002114 RMS(Int)= 0.00113542 Iteration 8 RMS(Cart)= 0.00001246 RMS(Int)= 0.00114704 Iteration 9 RMS(Cart)= 0.00000734 RMS(Int)= 0.00115393 Iteration 10 RMS(Cart)= 0.00000432 RMS(Int)= 0.00115800 Iteration 11 RMS(Cart)= 0.00000255 RMS(Int)= 0.00116041 Iteration 12 RMS(Cart)= 0.00000150 RMS(Int)= 0.00116182 Iteration 13 RMS(Cart)= 0.00000088 RMS(Int)= 0.00116266 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.355837 -1.018161 0.929891 2 6 0 0.006516 -0.000436 1.093866 3 6 0 1.426111 0.000436 1.661327 4 1 0 1.801650 1.018161 1.792313 5 1 0 -0.693509 0.491871 1.773107 6 1 0 -0.039922 0.524296 0.136456 7 1 0 1.465031 -0.491869 2.635951 8 1 0 2.119721 -0.524296 0.999740 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092681 0.000000 3 C 2.178963 1.528811 0.000000 4 H 3.089520 2.178962 1.092681 0.000000 5 H 1.762167 1.092598 2.178713 2.550131 0.000000 6 H 1.763098 1.092765 2.179200 2.525303 1.762627 7 H 2.550134 2.178714 1.092598 1.762166 2.524190 8 H 2.525306 2.179202 1.092765 1.763098 3.089490 6 7 8 6 H 0.000000 7 H 3.089490 0.000000 8 H 2.551247 1.762628 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7010816 19.9565905 19.9564634 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.2046706239 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000578 0.000021 -0.001445 Rot= 1.000000 -0.000002 0.000000 0.000004 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8583605165 A.U. after 5 cycles NFock= 5 Conv=0.52D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000017776 -0.000001402 0.000047560 2 6 0.000001681 0.000001670 0.000001325 3 6 -0.000002052 -0.000001651 -0.000000251 4 1 -0.000019803 0.000001400 0.000046449 5 1 -0.000008416 0.000170165 -0.000027189 6 1 0.000028318 -0.000169943 -0.000019885 7 1 0.000024954 -0.000170064 -0.000013956 8 1 -0.000006905 0.000169826 -0.000034052 ------------------------------------------------------------------- Cartesian Forces: Max 0.000170165 RMS 0.000072104 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000109576 RMS 0.000055359 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 357 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01369 0.05359 0.05363 0.05370 0.15968 Eigenvalues --- 0.16000 0.16000 0.16000 0.16065 0.16540 Eigenvalues --- 0.28296 0.34631 0.34636 0.34636 0.34636 Eigenvalues --- 0.34639 0.354321000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.88678385D-06 EMin= 1.36882129D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00282266 RMS(Int)= 0.00000636 Iteration 2 RMS(Cart)= 0.00000572 RMS(Int)= 0.00000123 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000123 Iteration 1 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000076 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06487 0.00000 0.00000 0.00000 0.00000 2.06487 R2 2.88903 -0.00000 0.00000 -0.00004 -0.00004 2.88900 R3 2.06471 0.00007 0.00000 0.00003 0.00003 2.06475 R4 2.06503 -0.00007 0.00000 -0.00003 -0.00003 2.06500 R5 2.06487 0.00000 0.00000 0.00000 0.00000 2.06487 R6 2.06471 0.00007 0.00000 0.00003 0.00003 2.06475 R7 2.06503 -0.00007 0.00000 -0.00003 -0.00003 2.06500 A1 1.94353 -0.00000 0.00000 -0.00001 -0.00001 1.94352 A2 1.87601 0.00003 0.00000 0.00248 0.00247 1.87849 A3 1.87725 -0.00003 0.00000 -0.00246 -0.00246 1.87479 A4 1.94327 0.00001 0.00000 0.00129 0.00129 1.94456 A5 1.94377 -0.00001 0.00000 -0.00131 -0.00131 1.94246 A6 1.87662 0.00000 0.00000 0.00002 0.00002 1.87664 A7 1.94353 -0.00000 0.00000 -0.00001 -0.00001 1.94351 A8 1.94327 0.00001 0.00000 0.00129 0.00129 1.94456 A9 1.94377 -0.00001 0.00000 -0.00131 -0.00131 1.94246 A10 1.87601 0.00003 0.00000 0.00248 0.00247 1.87849 A11 1.87725 -0.00003 0.00000 -0.00246 -0.00246 1.87479 A12 1.87662 0.00000 0.00000 0.00002 0.00002 1.87664 D1 3.10668 0.00002 0.00000 0.00000 0.00000 3.10668 D2 -1.08306 0.00006 0.00000 0.00401 0.00401 -1.07905 D3 1.01133 0.00006 0.00000 0.00401 0.00401 1.01534 D4 -1.08306 0.00006 0.00000 0.00401 0.00401 -1.07905 D5 1.01039 0.00011 0.00000 0.00802 0.00802 1.01840 D6 3.10477 0.00011 0.00000 0.00802 0.00802 3.11279 D7 1.01133 0.00006 0.00000 0.00401 0.00402 1.01534 D8 3.10477 0.00011 0.00000 0.00802 0.00802 3.11279 D9 -1.08403 0.00011 0.00000 0.00803 0.00803 -1.07600 Item Value Threshold Converged? Maximum Force 0.000111 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.006235 0.001800 NO RMS Displacement 0.002823 0.001200 NO Predicted change in Energy=-2.444712D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.356256 -1.018191 0.931057 2 6 0 0.006066 -0.000452 1.095019 3 6 0 1.425643 0.000451 1.662472 4 1 0 1.801150 1.018191 1.793447 5 1 0 -0.694298 0.495171 1.771523 6 1 0 -0.038195 0.521030 0.135748 7 1 0 1.466694 -0.495169 2.635347 8 1 0 2.118958 -0.521030 0.998037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092682 0.000000 3 C 2.178937 1.528791 0.000000 4 H 3.089494 2.178936 1.092682 0.000000 5 H 1.763779 1.092616 2.179630 2.549763 0.000000 6 H 1.761499 1.092749 2.178236 2.525535 1.762640 7 H 2.549766 2.179631 1.092616 1.763779 2.529200 8 H 2.525538 2.178237 1.092750 1.761499 3.089555 6 7 8 6 H 0.000000 7 H 3.089555 0.000000 8 H 2.546122 1.762640 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7002268 19.9571333 19.9569005 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.2049188254 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000482 -0.000014 0.001206 Rot= 1.000000 0.000001 0.000000 -0.000003 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8583629605 A.U. after 5 cycles NFock= 5 Conv=0.83D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000117494 -0.000005316 0.000293516 2 6 0.000116646 0.000007881 -0.000293656 3 6 0.000117956 -0.000007883 -0.000293235 4 1 -0.000117104 0.000005313 0.000293364 5 1 -0.000000051 0.000000101 -0.000000361 6 1 -0.000000384 -0.000000126 0.000000285 7 1 0.000000423 0.000000018 -0.000000266 8 1 0.000000007 0.000000011 0.000000354 ------------------------------------------------------------------- Cartesian Forces: Max 0.000293656 RMS 0.000129044 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000249672 RMS 0.000073618 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 357 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.44D-06 DEPred=-2.44D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.88D-02 DXNew= 5.0454D-01 5.6356D-02 Trust test= 1.00D+00 RLast= 1.88D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01369 0.05356 0.05359 0.05377 0.15966 Eigenvalues --- 0.16000 0.16000 0.16000 0.16065 0.16540 Eigenvalues --- 0.28297 0.34631 0.34636 0.34636 0.34636 Eigenvalues --- 0.34639 0.354321000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.36926445D-02 Quartic linear search produced a step of 0.00054. Iteration 1 RMS(Cart)= 0.00000322 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06487 -0.00000 0.00000 -0.00000 -0.00000 2.06487 R2 2.88900 0.00000 -0.00000 0.00000 0.00000 2.88900 R3 2.06475 -0.00000 0.00000 -0.00000 -0.00000 2.06474 R4 2.06500 -0.00000 -0.00000 -0.00000 -0.00000 2.06500 R5 2.06487 -0.00000 0.00000 -0.00000 -0.00000 2.06487 R6 2.06475 -0.00000 0.00000 -0.00000 -0.00000 2.06475 R7 2.06500 -0.00000 -0.00000 -0.00000 -0.00000 2.06500 A1 1.94352 0.00000 -0.00000 0.00000 0.00000 1.94352 A2 1.87849 -0.00008 0.00000 -0.00000 0.00000 1.87849 A3 1.87479 0.00008 -0.00000 -0.00000 -0.00000 1.87479 A4 1.94456 -0.00004 0.00000 0.00000 0.00000 1.94456 A5 1.94246 0.00004 -0.00000 0.00000 0.00000 1.94246 A6 1.87664 -0.00000 0.00000 -0.00000 -0.00000 1.87663 A7 1.94351 0.00000 -0.00000 0.00000 0.00000 1.94352 A8 1.94456 -0.00004 0.00000 0.00000 0.00000 1.94456 A9 1.94246 0.00004 -0.00000 0.00000 0.00000 1.94246 A10 1.87849 -0.00008 0.00000 -0.00000 0.00000 1.87849 A11 1.87479 0.00008 -0.00000 -0.00000 -0.00000 1.87479 A12 1.87664 -0.00000 0.00000 -0.00000 -0.00000 1.87663 D1 3.10668 0.00025 0.00000 0.00000 0.00000 3.10668 D2 -1.07905 0.00011 0.00000 0.00000 0.00000 -1.07905 D3 1.01534 0.00011 0.00000 -0.00000 0.00000 1.01534 D4 -1.07905 0.00011 0.00000 0.00000 0.00000 -1.07904 D5 1.01840 -0.00002 0.00000 0.00000 0.00001 1.01841 D6 3.11279 -0.00002 0.00000 0.00000 0.00000 3.11280 D7 1.01534 0.00011 0.00000 -0.00000 0.00000 1.01534 D8 3.11279 -0.00002 0.00000 0.00000 0.00000 3.11280 D9 -1.07600 -0.00002 0.00000 -0.00000 0.00000 -1.07600 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000008 0.001800 YES RMS Displacement 0.000003 0.001200 YES Predicted change in Energy=-7.834539D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0927 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5288 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0926 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0927 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0927 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0926 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0927 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.3552 -DE/DX = 0.0 ! ! A2 A(1,2,5) 107.6293 -DE/DX = -0.0001 ! ! A3 A(1,2,6) 107.4175 -DE/DX = 0.0001 ! ! A4 A(3,2,5) 111.4149 -DE/DX = 0.0 ! ! A5 A(3,2,6) 111.2949 -DE/DX = 0.0 ! ! A6 A(5,2,6) 107.5234 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.3551 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.415 -DE/DX = 0.0 ! ! A9 A(2,3,8) 111.295 -DE/DX = 0.0 ! ! A10 A(4,3,7) 107.6293 -DE/DX = -0.0001 ! ! A11 A(4,3,8) 107.4175 -DE/DX = 0.0001 ! ! A12 A(7,3,8) 107.5234 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 177.9998 -DE/DX = 0.0002 ! ! D2 D(1,2,3,7) -61.825 -DE/DX = 0.0001 ! ! D3 D(1,2,3,8) 58.1747 -DE/DX = 0.0001 ! ! D4 D(5,2,3,4) -61.8249 -DE/DX = 0.0001 ! ! D5 D(5,2,3,7) 58.3503 -DE/DX = 0.0 ! ! D6 D(5,2,3,8) 178.35 -DE/DX = 0.0 ! ! D7 D(6,2,3,4) 58.1747 -DE/DX = 0.0001 ! ! D8 D(6,2,3,7) 178.3499 -DE/DX = 0.0 ! ! D9 D(6,2,3,8) -61.6503 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00085784 RMS(Int)= 0.00126636 Iteration 2 RMS(Cart)= 0.00000104 RMS(Int)= 0.00126636 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126636 Iteration 1 RMS(Cart)= 0.00050533 RMS(Int)= 0.00074596 Iteration 2 RMS(Cart)= 0.00029774 RMS(Int)= 0.00083135 Iteration 3 RMS(Cart)= 0.00017543 RMS(Int)= 0.00094690 Iteration 4 RMS(Cart)= 0.00010337 RMS(Int)= 0.00103028 Iteration 5 RMS(Cart)= 0.00006090 RMS(Int)= 0.00108342 Iteration 6 RMS(Cart)= 0.00003589 RMS(Int)= 0.00111592 Iteration 7 RMS(Cart)= 0.00002114 RMS(Int)= 0.00113544 Iteration 8 RMS(Cart)= 0.00001246 RMS(Int)= 0.00114706 Iteration 9 RMS(Cart)= 0.00000734 RMS(Int)= 0.00115394 Iteration 10 RMS(Cart)= 0.00000433 RMS(Int)= 0.00115802 Iteration 11 RMS(Cart)= 0.00000255 RMS(Int)= 0.00116042 Iteration 12 RMS(Cart)= 0.00000150 RMS(Int)= 0.00116184 Iteration 13 RMS(Cart)= 0.00000088 RMS(Int)= 0.00116268 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.357379 -1.018231 0.933792 2 6 0 0.006616 -0.000434 1.093642 3 6 0 1.426194 0.000434 1.661096 4 1 0 1.800078 1.018232 1.796202 5 1 0 -0.692541 0.495138 1.771430 6 1 0 -0.039389 0.521095 0.134480 7 1 0 1.465486 -0.495137 2.634069 8 1 0 2.120697 -0.521095 0.997941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092683 0.000000 3 C 2.178941 1.528793 0.000000 4 H 3.089588 2.178940 1.092683 0.000000 5 H 1.761891 1.092616 2.178519 2.547036 0.000000 6 H 1.763390 1.092749 2.179353 2.528261 1.762637 7 H 2.547038 2.178520 1.092616 1.761890 2.526236 8 H 2.528264 2.179355 1.092749 1.763390 3.089551 6 7 8 6 H 0.000000 7 H 3.089551 0.000000 8 H 2.549058 1.762637 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7002812 19.9570256 19.9568766 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.2048772365 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000578 0.000016 -0.001445 Rot= 1.000000 -0.000001 0.000000 0.000003 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8583651615 A.U. after 5 cycles NFock= 5 Conv=0.65D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000011279 0.000000023 -0.000025615 2 6 -0.000027946 -0.000000535 0.000074276 3 6 -0.000030875 0.000000553 0.000073015 4 1 0.000009594 -0.000000025 -0.000026603 5 1 -0.000008223 0.000170239 -0.000027878 6 1 0.000027940 -0.000169890 -0.000019268 7 1 0.000025291 -0.000170128 -0.000014584 8 1 -0.000007060 0.000169763 -0.000033343 ------------------------------------------------------------------- Cartesian Forces: Max 0.000170239 RMS 0.000074661 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000115252 RMS 0.000056458 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 358 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01369 0.05359 0.05361 0.05372 0.15968 Eigenvalues --- 0.16000 0.16000 0.16000 0.16065 0.16540 Eigenvalues --- 0.28297 0.34631 0.34636 0.34636 0.34636 Eigenvalues --- 0.34639 0.354321000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.88431939D-06 EMin= 1.36927572D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00282149 RMS(Int)= 0.00000635 Iteration 2 RMS(Cart)= 0.00000571 RMS(Int)= 0.00000123 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000123 Iteration 1 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000076 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06487 -0.00000 0.00000 0.00000 0.00000 2.06487 R2 2.88900 -0.00000 0.00000 -0.00003 -0.00003 2.88897 R3 2.06474 0.00007 0.00000 0.00003 0.00003 2.06478 R4 2.06500 -0.00007 0.00000 -0.00003 -0.00003 2.06497 R5 2.06487 -0.00000 0.00000 0.00000 0.00000 2.06487 R6 2.06475 0.00007 0.00000 0.00003 0.00003 2.06478 R7 2.06500 -0.00007 0.00000 -0.00003 -0.00003 2.06497 A1 1.94352 -0.00000 0.00000 -0.00001 -0.00001 1.94351 A2 1.87556 0.00005 0.00000 0.00247 0.00247 1.87803 A3 1.87772 -0.00005 0.00000 -0.00246 -0.00246 1.87526 A4 1.94300 0.00002 0.00000 0.00129 0.00129 1.94429 A5 1.94402 -0.00002 0.00000 -0.00131 -0.00131 1.94272 A6 1.87663 0.00000 0.00000 0.00001 0.00001 1.87665 A7 1.94352 -0.00000 0.00000 -0.00001 -0.00001 1.94351 A8 1.94300 0.00002 0.00000 0.00129 0.00129 1.94429 A9 1.94403 -0.00002 0.00000 -0.00131 -0.00131 1.94272 A10 1.87556 0.00005 0.00000 0.00247 0.00247 1.87803 A11 1.87772 -0.00005 0.00000 -0.00246 -0.00246 1.87526 A12 1.87663 0.00000 0.00000 0.00001 0.00001 1.87665 D1 3.11541 -0.00004 0.00000 0.00000 0.00000 3.11541 D2 -1.07510 0.00004 0.00000 0.00401 0.00401 -1.07109 D3 1.01929 0.00004 0.00000 0.00401 0.00401 1.02331 D4 -1.07509 0.00004 0.00000 0.00401 0.00401 -1.07109 D5 1.01759 0.00011 0.00000 0.00801 0.00801 1.02560 D6 3.11198 0.00011 0.00000 0.00802 0.00802 3.12000 D7 1.01929 0.00004 0.00000 0.00401 0.00401 1.02331 D8 3.11198 0.00011 0.00000 0.00802 0.00802 3.11999 D9 -1.07682 0.00012 0.00000 0.00803 0.00802 -1.06880 Item Value Threshold Converged? Maximum Force 0.000111 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.006227 0.001800 NO RMS Displacement 0.002821 0.001200 NO Predicted change in Energy=-2.443152D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.357806 -1.018254 0.934955 2 6 0 0.006164 -0.000445 1.094793 3 6 0 1.425728 0.000445 1.662242 4 1 0 1.799587 1.018255 1.797339 5 1 0 -0.693327 0.498433 1.769835 6 1 0 -0.037670 0.517827 0.133783 7 1 0 1.467155 -0.498432 2.633454 8 1 0 2.119931 -0.517827 0.996251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092683 0.000000 3 C 2.178919 1.528777 0.000000 4 H 3.089566 2.178918 1.092684 0.000000 5 H 1.763502 1.092634 2.179441 2.546682 0.000000 6 H 1.761791 1.092734 2.178394 2.528508 1.762648 7 H 2.546684 2.179441 1.092634 1.763502 2.531257 8 H 2.528510 2.178395 1.092734 1.761791 3.089601 6 7 8 6 H 0.000000 7 H 3.089601 0.000000 8 H 2.543948 1.762648 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.6995614 19.9574127 19.9572797 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.2050760123 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000482 -0.000011 0.001206 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8583676041 A.U. after 5 cycles NFock= 5 Conv=0.90D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000088169 -0.000002918 0.000220302 2 6 0.000087290 0.000004322 -0.000220441 3 6 0.000088755 -0.000004324 -0.000219960 4 1 -0.000087876 0.000002916 0.000220100 5 1 -0.000000031 0.000000098 -0.000000348 6 1 -0.000000360 -0.000000154 0.000000280 7 1 0.000000401 0.000000028 -0.000000267 8 1 -0.000000010 0.000000031 0.000000334 ------------------------------------------------------------------- Cartesian Forces: Max 0.000220441 RMS 0.000096825 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000187340 RMS 0.000055239 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 358 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.44D-06 DEPred=-2.44D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.88D-02 DXNew= 5.0454D-01 5.6333D-02 Trust test= 1.00D+00 RLast= 1.88D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01370 0.05359 0.05359 0.05375 0.15967 Eigenvalues --- 0.16000 0.16000 0.16000 0.16065 0.16540 Eigenvalues --- 0.28297 0.34631 0.34636 0.34636 0.34636 Eigenvalues --- 0.34639 0.354311000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.36963157D-02 Quartic linear search produced a step of 0.00054. Iteration 1 RMS(Cart)= 0.00000303 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06487 -0.00000 0.00000 -0.00000 -0.00000 2.06487 R2 2.88897 0.00000 -0.00000 0.00000 0.00000 2.88898 R3 2.06478 -0.00000 0.00000 -0.00000 -0.00000 2.06478 R4 2.06497 -0.00000 -0.00000 -0.00000 -0.00000 2.06497 R5 2.06487 -0.00000 0.00000 -0.00000 -0.00000 2.06487 R6 2.06478 -0.00000 0.00000 -0.00000 -0.00000 2.06478 R7 2.06497 -0.00000 -0.00000 -0.00000 -0.00000 2.06497 A1 1.94351 0.00000 -0.00000 0.00000 0.00000 1.94351 A2 1.87803 -0.00006 0.00000 -0.00000 0.00000 1.87803 A3 1.87526 0.00006 -0.00000 -0.00000 -0.00000 1.87526 A4 1.94429 -0.00003 0.00000 0.00000 0.00000 1.94429 A5 1.94272 0.00003 -0.00000 0.00000 0.00000 1.94272 A6 1.87665 -0.00000 0.00000 -0.00000 -0.00000 1.87664 A7 1.94351 0.00000 -0.00000 0.00000 0.00000 1.94351 A8 1.94429 -0.00003 0.00000 0.00000 0.00000 1.94429 A9 1.94272 0.00003 -0.00000 0.00000 0.00000 1.94272 A10 1.87803 -0.00006 0.00000 -0.00000 0.00000 1.87803 A11 1.87526 0.00006 -0.00000 -0.00000 -0.00000 1.87526 A12 1.87665 -0.00000 0.00000 -0.00000 -0.00000 1.87664 D1 3.11541 0.00019 0.00000 0.00000 0.00000 3.11541 D2 -1.07109 0.00008 0.00000 0.00000 0.00000 -1.07108 D3 1.02331 0.00008 0.00000 -0.00000 0.00000 1.02331 D4 -1.07109 0.00008 0.00000 0.00000 0.00000 -1.07108 D5 1.02560 -0.00002 0.00000 0.00000 0.00001 1.02561 D6 3.12000 -0.00002 0.00000 0.00000 0.00000 3.12000 D7 1.02331 0.00008 0.00000 -0.00000 0.00000 1.02331 D8 3.11999 -0.00002 0.00000 0.00000 0.00000 3.12000 D9 -1.06880 -0.00002 0.00000 -0.00000 0.00000 -1.06880 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000007 0.001800 YES RMS Displacement 0.000003 0.001200 YES Predicted change in Energy=-5.895465D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0927 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5288 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0926 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0927 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0927 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0926 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0927 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.3547 -DE/DX = 0.0 ! ! A2 A(1,2,5) 107.6034 -DE/DX = -0.0001 ! ! A3 A(1,2,6) 107.4444 -DE/DX = 0.0001 ! ! A4 A(3,2,5) 111.3996 -DE/DX = 0.0 ! ! A5 A(3,2,6) 111.3095 -DE/DX = 0.0 ! ! A6 A(5,2,6) 107.5239 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.3546 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.3996 -DE/DX = 0.0 ! ! A9 A(2,3,8) 111.3096 -DE/DX = 0.0 ! ! A10 A(4,3,7) 107.6033 -DE/DX = -0.0001 ! ! A11 A(4,3,8) 107.4444 -DE/DX = 0.0001 ! ! A12 A(7,3,8) 107.5239 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 178.4998 -DE/DX = 0.0002 ! ! D2 D(1,2,3,7) -61.3688 -DE/DX = 0.0001 ! ! D3 D(1,2,3,8) 58.6311 -DE/DX = 0.0001 ! ! D4 D(5,2,3,4) -61.3687 -DE/DX = 0.0001 ! ! D5 D(5,2,3,7) 58.7626 -DE/DX = 0.0 ! ! D6 D(5,2,3,8) 178.7626 -DE/DX = 0.0 ! ! D7 D(6,2,3,4) 58.6311 -DE/DX = 0.0001 ! ! D8 D(6,2,3,7) 178.7625 -DE/DX = 0.0 ! ! D9 D(6,2,3,8) -61.2376 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00085786 RMS(Int)= 0.00126636 Iteration 2 RMS(Cart)= 0.00000104 RMS(Int)= 0.00126636 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126636 Iteration 1 RMS(Cart)= 0.00050534 RMS(Int)= 0.00074597 Iteration 2 RMS(Cart)= 0.00029775 RMS(Int)= 0.00083136 Iteration 3 RMS(Cart)= 0.00017544 RMS(Int)= 0.00094691 Iteration 4 RMS(Cart)= 0.00010337 RMS(Int)= 0.00103029 Iteration 5 RMS(Cart)= 0.00006091 RMS(Int)= 0.00108343 Iteration 6 RMS(Cart)= 0.00003589 RMS(Int)= 0.00111593 Iteration 7 RMS(Cart)= 0.00002115 RMS(Int)= 0.00113545 Iteration 8 RMS(Cart)= 0.00001246 RMS(Int)= 0.00114707 Iteration 9 RMS(Cart)= 0.00000734 RMS(Int)= 0.00115396 Iteration 10 RMS(Cart)= 0.00000433 RMS(Int)= 0.00115803 Iteration 11 RMS(Cart)= 0.00000255 RMS(Int)= 0.00116043 Iteration 12 RMS(Cart)= 0.00000150 RMS(Int)= 0.00116185 Iteration 13 RMS(Cart)= 0.00000088 RMS(Int)= 0.00116269 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.358923 -1.018283 0.937692 2 6 0 0.006713 -0.000433 1.093416 3 6 0 1.426279 0.000433 1.660865 4 1 0 1.798509 1.018283 1.800091 5 1 0 -0.691573 0.498396 1.769740 6 1 0 -0.038866 0.517888 0.132514 7 1 0 1.465949 -0.498395 2.632177 8 1 0 2.121673 -0.517888 0.996156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092684 0.000000 3 C 2.178924 1.528780 0.000000 4 H 3.089635 2.178923 1.092684 0.000000 5 H 1.761612 1.092634 2.178329 2.543956 0.000000 6 H 1.763681 1.092734 2.179511 2.531236 1.762645 7 H 2.543957 2.178330 1.092634 1.761611 2.528297 8 H 2.531239 2.179512 1.092734 1.763680 3.089598 6 7 8 6 H 0.000000 7 H 3.089598 0.000000 8 H 2.546888 1.762645 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.6996741 19.9573526 19.9572099 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.2050391182 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000578 0.000012 -0.001445 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8583684813 A.U. after 5 cycles NFock= 5 Conv=0.78D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000040395 0.000000757 -0.000098950 2 6 -0.000057645 -0.000001698 0.000147384 3 6 -0.000059754 0.000001716 0.000146445 4 1 0.000039057 -0.000000757 -0.000099809 5 1 -0.000008040 0.000170315 -0.000028567 6 1 0.000027567 -0.000169833 -0.000018656 7 1 0.000025633 -0.000170198 -0.000015205 8 1 -0.000007214 0.000169698 -0.000032643 ------------------------------------------------------------------- Cartesian Forces: Max 0.000170315 RMS 0.000089580 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000120964 RMS 0.000063132 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 359 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01370 0.05358 0.05359 0.05375 0.15968 Eigenvalues --- 0.16000 0.16000 0.16000 0.16065 0.16540 Eigenvalues --- 0.28297 0.34631 0.34636 0.34636 0.34636 Eigenvalues --- 0.34639 0.354311000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.88252002D-06 EMin= 1.36963734D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00282060 RMS(Int)= 0.00000635 Iteration 2 RMS(Cart)= 0.00000571 RMS(Int)= 0.00000122 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000122 Iteration 1 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06487 -0.00000 0.00000 0.00000 0.00000 2.06487 R2 2.88898 -0.00000 0.00000 -0.00002 -0.00002 2.88895 R3 2.06478 0.00007 0.00000 0.00003 0.00003 2.06481 R4 2.06497 -0.00007 0.00000 -0.00003 -0.00003 2.06494 R5 2.06487 -0.00000 0.00000 0.00000 0.00000 2.06487 R6 2.06478 0.00007 0.00000 0.00003 0.00003 2.06481 R7 2.06497 -0.00007 0.00000 -0.00003 -0.00003 2.06494 A1 1.94351 -0.00000 0.00000 -0.00001 -0.00001 1.94350 A2 1.87511 0.00007 0.00000 0.00247 0.00247 1.87758 A3 1.87818 -0.00007 0.00000 -0.00246 -0.00246 1.87573 A4 1.94273 0.00003 0.00000 0.00129 0.00129 1.94402 A5 1.94428 -0.00003 0.00000 -0.00130 -0.00130 1.94297 A6 1.87664 0.00000 0.00000 0.00001 0.00001 1.87665 A7 1.94351 -0.00000 0.00000 -0.00001 -0.00001 1.94350 A8 1.94273 0.00003 0.00000 0.00129 0.00129 1.94402 A9 1.94428 -0.00003 0.00000 -0.00130 -0.00131 1.94298 A10 1.87511 0.00007 0.00000 0.00247 0.00247 1.87758 A11 1.87818 -0.00007 0.00000 -0.00246 -0.00246 1.87573 A12 1.87664 0.00000 0.00000 0.00001 0.00001 1.87665 D1 3.12413 -0.00010 0.00000 0.00000 0.00000 3.12414 D2 -1.06713 0.00001 0.00000 0.00401 0.00401 -1.06313 D3 1.02726 0.00001 0.00000 0.00401 0.00401 1.03127 D4 -1.06713 0.00001 0.00000 0.00400 0.00401 -1.06313 D5 1.02479 0.00012 0.00000 0.00801 0.00801 1.03280 D6 3.11918 0.00012 0.00000 0.00802 0.00802 3.12719 D7 1.02726 0.00001 0.00000 0.00401 0.00401 1.03127 D8 3.11918 0.00012 0.00000 0.00802 0.00802 3.12719 D9 -1.06962 0.00012 0.00000 0.00802 0.00802 -1.06160 Item Value Threshold Converged? Maximum Force 0.000111 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.006219 0.001800 NO RMS Displacement 0.002821 0.001200 NO Predicted change in Energy=-2.441924D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.359358 -1.018299 0.938851 2 6 0 0.006260 -0.000441 1.094566 3 6 0 1.425815 0.000441 1.662011 4 1 0 1.798026 1.018300 1.801231 5 1 0 -0.692355 0.501687 1.768132 6 1 0 -0.037154 0.514617 0.131829 7 1 0 1.467624 -0.501686 2.631551 8 1 0 2.120904 -0.514617 0.994480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092684 0.000000 3 C 2.178907 1.528768 0.000000 4 H 3.089618 2.178906 1.092684 0.000000 5 H 1.763222 1.092651 2.179255 2.543616 0.000000 6 H 1.762082 1.092718 2.178557 2.531498 1.762653 7 H 2.543617 2.179255 1.092651 1.763222 2.533329 8 H 2.531500 2.178558 1.092718 1.762082 3.089634 6 7 8 6 H 0.000000 7 H 3.089634 0.000000 8 H 2.541791 1.762653 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.6990895 19.9576120 19.9575506 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.2051883211 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000482 -0.000007 0.001205 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8583709228 A.U. after 5 cycles NFock= 5 Conv=0.91D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000058794 -0.000001209 0.000146961 2 6 0.000057880 0.000001809 -0.000147094 3 6 0.000059502 -0.000001810 -0.000146551 4 1 -0.000058597 0.000001207 0.000146711 5 1 -0.000000011 0.000000094 -0.000000337 6 1 -0.000000337 -0.000000179 0.000000271 7 1 0.000000380 0.000000038 -0.000000271 8 1 -0.000000023 0.000000050 0.000000311 ------------------------------------------------------------------- Cartesian Forces: Max 0.000147094 RMS 0.000064558 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000124912 RMS 0.000036832 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 359 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.44D-06 DEPred=-2.44D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.88D-02 DXNew= 5.0454D-01 5.6315D-02 Trust test= 1.00D+00 RLast= 1.88D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01370 0.05359 0.05361 0.05372 0.15967 Eigenvalues --- 0.16000 0.16000 0.16000 0.16065 0.16540 Eigenvalues --- 0.28298 0.34631 0.34636 0.34636 0.34636 Eigenvalues --- 0.34639 0.354311000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.36990113D-02 Quartic linear search produced a step of 0.00055. Iteration 1 RMS(Cart)= 0.00000286 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06487 -0.00000 0.00000 -0.00000 -0.00000 2.06487 R2 2.88895 0.00000 -0.00000 0.00000 0.00000 2.88896 R3 2.06481 -0.00000 0.00000 -0.00000 -0.00000 2.06481 R4 2.06494 -0.00000 -0.00000 -0.00000 -0.00000 2.06494 R5 2.06487 -0.00000 0.00000 -0.00000 -0.00000 2.06487 R6 2.06481 -0.00000 0.00000 -0.00000 -0.00000 2.06481 R7 2.06494 -0.00000 -0.00000 -0.00000 -0.00000 2.06494 A1 1.94350 0.00000 -0.00000 0.00000 0.00000 1.94350 A2 1.87758 -0.00004 0.00000 -0.00000 0.00000 1.87758 A3 1.87573 0.00004 -0.00000 -0.00000 -0.00000 1.87573 A4 1.94402 -0.00002 0.00000 0.00000 0.00000 1.94402 A5 1.94297 0.00002 -0.00000 0.00000 0.00000 1.94298 A6 1.87665 -0.00000 0.00000 -0.00000 -0.00000 1.87665 A7 1.94350 0.00000 -0.00000 0.00000 0.00000 1.94350 A8 1.94402 -0.00002 0.00000 0.00000 0.00000 1.94402 A9 1.94298 0.00002 -0.00000 0.00000 0.00000 1.94298 A10 1.87758 -0.00004 0.00000 -0.00000 0.00000 1.87758 A11 1.87573 0.00004 -0.00000 -0.00000 -0.00000 1.87573 A12 1.87665 -0.00000 0.00000 -0.00000 -0.00000 1.87665 D1 3.12414 0.00012 0.00000 0.00000 0.00000 3.12414 D2 -1.06313 0.00006 0.00000 0.00000 0.00000 -1.06312 D3 1.03127 0.00006 0.00000 -0.00000 0.00000 1.03127 D4 -1.06313 0.00006 0.00000 0.00000 0.00000 -1.06312 D5 1.03280 -0.00001 0.00000 0.00000 0.00001 1.03280 D6 3.12719 -0.00001 0.00000 0.00000 0.00000 3.12720 D7 1.03127 0.00006 0.00000 -0.00000 0.00000 1.03127 D8 3.12719 -0.00001 0.00000 0.00000 0.00000 3.12720 D9 -1.06160 -0.00001 0.00000 -0.00000 0.00000 -1.06159 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000007 0.001800 YES RMS Displacement 0.000003 0.001200 YES Predicted change in Energy=-3.951674D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0927 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5288 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0927 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0927 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0927 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0927 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0927 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.3543 -DE/DX = 0.0 ! ! A2 A(1,2,5) 107.5772 -DE/DX = 0.0 ! ! A3 A(1,2,6) 107.4712 -DE/DX = 0.0 ! ! A4 A(3,2,5) 111.3843 -DE/DX = 0.0 ! ! A5 A(3,2,6) 111.3242 -DE/DX = 0.0 ! ! A6 A(5,2,6) 107.5243 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.3543 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.3843 -DE/DX = 0.0 ! ! A9 A(2,3,8) 111.3243 -DE/DX = 0.0 ! ! A10 A(4,3,7) 107.5772 -DE/DX = 0.0 ! ! A11 A(4,3,8) 107.4712 -DE/DX = 0.0 ! ! A12 A(7,3,8) 107.5243 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 178.9998 -DE/DX = 0.0001 ! ! D2 D(1,2,3,7) -60.9126 -DE/DX = 0.0001 ! ! D3 D(1,2,3,8) 59.0874 -DE/DX = 0.0001 ! ! D4 D(5,2,3,4) -60.9126 -DE/DX = 0.0001 ! ! D5 D(5,2,3,7) 59.175 -DE/DX = 0.0 ! ! D6 D(5,2,3,8) 179.175 -DE/DX = 0.0 ! ! D7 D(6,2,3,4) 59.0874 -DE/DX = 0.0001 ! ! D8 D(6,2,3,7) 179.1749 -DE/DX = 0.0 ! ! D9 D(6,2,3,8) -60.825 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00085788 RMS(Int)= 0.00126637 Iteration 2 RMS(Cart)= 0.00000104 RMS(Int)= 0.00126637 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126637 Iteration 1 RMS(Cart)= 0.00050535 RMS(Int)= 0.00074597 Iteration 2 RMS(Cart)= 0.00029776 RMS(Int)= 0.00083136 Iteration 3 RMS(Cart)= 0.00017544 RMS(Int)= 0.00094691 Iteration 4 RMS(Cart)= 0.00010337 RMS(Int)= 0.00103029 Iteration 5 RMS(Cart)= 0.00006091 RMS(Int)= 0.00108344 Iteration 6 RMS(Cart)= 0.00003589 RMS(Int)= 0.00111593 Iteration 7 RMS(Cart)= 0.00002115 RMS(Int)= 0.00113545 Iteration 8 RMS(Cart)= 0.00001246 RMS(Int)= 0.00114707 Iteration 9 RMS(Cart)= 0.00000734 RMS(Int)= 0.00115396 Iteration 10 RMS(Cart)= 0.00000433 RMS(Int)= 0.00115804 Iteration 11 RMS(Cart)= 0.00000255 RMS(Int)= 0.00116044 Iteration 12 RMS(Cart)= 0.00000150 RMS(Int)= 0.00116186 Iteration 13 RMS(Cart)= 0.00000088 RMS(Int)= 0.00116269 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.360469 -1.018316 0.941590 2 6 0 0.006809 -0.000433 1.093189 3 6 0 1.426366 0.000433 1.660635 4 1 0 1.796942 1.018316 1.803982 5 1 0 -0.690603 0.501645 1.768037 6 1 0 -0.038353 0.514673 0.130558 7 1 0 1.466421 -0.501644 2.630274 8 1 0 2.122649 -0.514673 0.994386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092685 0.000000 3 C 2.178911 1.528770 0.000000 4 H 3.089662 2.178911 1.092685 0.000000 5 H 1.761330 1.092651 2.178143 2.540890 0.000000 6 H 1.763969 1.092718 2.179674 2.534228 1.762650 7 H 2.540891 2.178143 1.092651 1.761330 2.530374 8 H 2.534229 2.179675 1.092718 1.763969 3.089632 6 7 8 6 H 0.000000 7 H 3.089632 0.000000 8 H 2.544736 1.762650 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.6992605 19.9575712 19.9574631 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.2051560164 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000578 0.000007 -0.001445 Rot= 1.000000 -0.000001 0.000000 0.000001 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8583704741 A.U. after 5 cycles NFock= 5 Conv=0.89D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000069556 0.000000799 -0.000172402 2 6 -0.000087396 -0.000001816 0.000220610 3 6 -0.000088676 0.000001835 0.000219997 4 1 0.000068567 -0.000000799 -0.000173130 5 1 -0.000007863 0.000170393 -0.000029256 6 1 0.000027200 -0.000169774 -0.000018048 7 1 0.000025981 -0.000170272 -0.000015824 8 1 -0.000007370 0.000169634 -0.000031948 ------------------------------------------------------------------- Cartesian Forces: Max 0.000220610 RMS 0.000112068 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000167290 RMS 0.000073909 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 360 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01370 0.05356 0.05359 0.05378 0.15969 Eigenvalues --- 0.16000 0.16000 0.16000 0.16065 0.16540 Eigenvalues --- 0.28298 0.34631 0.34636 0.34636 0.34636 Eigenvalues --- 0.34639 0.354311000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.88139948D-06 EMin= 1.36990137D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00282000 RMS(Int)= 0.00000634 Iteration 2 RMS(Cart)= 0.00000571 RMS(Int)= 0.00000122 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000122 Iteration 1 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06488 -0.00000 0.00000 0.00000 0.00000 2.06488 R2 2.88896 -0.00000 0.00000 -0.00002 -0.00002 2.88894 R3 2.06481 0.00007 0.00000 0.00003 0.00003 2.06484 R4 2.06494 -0.00007 0.00000 -0.00003 -0.00003 2.06491 R5 2.06488 -0.00000 0.00000 0.00000 0.00000 2.06488 R6 2.06481 0.00007 0.00000 0.00003 0.00003 2.06484 R7 2.06494 -0.00007 0.00000 -0.00003 -0.00003 2.06491 A1 1.94350 -0.00000 0.00000 -0.00000 -0.00001 1.94350 A2 1.87465 0.00010 0.00000 0.00247 0.00247 1.87712 A3 1.87865 -0.00009 0.00000 -0.00246 -0.00246 1.87619 A4 1.94246 0.00004 0.00000 0.00130 0.00129 1.94376 A5 1.94454 -0.00004 0.00000 -0.00130 -0.00130 1.94323 A6 1.87665 0.00000 0.00000 0.00001 0.00001 1.87666 A7 1.94350 -0.00000 0.00000 -0.00000 -0.00001 1.94350 A8 1.94246 0.00004 0.00000 0.00130 0.00129 1.94376 A9 1.94454 -0.00004 0.00000 -0.00130 -0.00130 1.94324 A10 1.87465 0.00010 0.00000 0.00247 0.00247 1.87712 A11 1.87865 -0.00009 0.00000 -0.00246 -0.00246 1.87619 A12 1.87665 0.00000 0.00000 0.00001 0.00001 1.87666 D1 3.13286 -0.00017 0.00000 0.00000 0.00000 3.13286 D2 -1.05917 -0.00002 0.00000 0.00400 0.00401 -1.05517 D3 1.03522 -0.00002 0.00000 0.00401 0.00401 1.03923 D4 -1.05917 -0.00002 0.00000 0.00400 0.00401 -1.05516 D5 1.03198 0.00013 0.00000 0.00801 0.00801 1.03999 D6 3.12638 0.00013 0.00000 0.00801 0.00801 3.13439 D7 1.03522 -0.00002 0.00000 0.00401 0.00401 1.03923 D8 3.12637 0.00013 0.00000 0.00802 0.00801 3.13439 D9 -1.06242 0.00013 0.00000 0.00802 0.00802 -1.05440 Item Value Threshold Converged? Maximum Force 0.000111 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.006212 0.001800 NO RMS Displacement 0.002820 0.001200 NO Predicted change in Energy=-2.441034D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.360913 -1.018325 0.942746 2 6 0 0.006354 -0.000437 1.094338 3 6 0 1.425904 0.000438 1.661781 4 1 0 1.796467 1.018326 1.805125 5 1 0 -0.691382 0.504932 1.766417 6 1 0 -0.036647 0.511400 0.129885 7 1 0 1.468101 -0.504931 2.629638 8 1 0 2.121877 -0.511400 0.992722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092685 0.000000 3 C 2.178899 1.528762 0.000000 4 H 3.089649 2.178899 1.092685 0.000000 5 H 1.762940 1.092668 2.179074 2.540564 0.000000 6 H 1.762370 1.092702 2.178725 2.534504 1.762656 7 H 2.540565 2.179074 1.092668 1.762940 2.535418 8 H 2.534505 2.178726 1.092702 1.762370 3.089654 6 7 8 6 H 0.000000 7 H 3.089654 0.000000 8 H 2.539652 1.762656 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.6988119 19.9577313 19.9577132 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.2052558365 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000482 -0.000004 0.001205 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8583729149 A.U. after 5 cycles NFock= 5 Conv=0.90D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000029386 -0.000000191 0.000073534 2 6 0.000028434 0.000000343 -0.000073664 3 6 0.000030217 -0.000000344 -0.000073058 4 1 -0.000029285 0.000000190 0.000073240 5 1 0.000000007 0.000000089 -0.000000325 6 1 -0.000000313 -0.000000201 0.000000259 7 1 0.000000359 0.000000045 -0.000000272 8 1 -0.000000033 0.000000068 0.000000285 ------------------------------------------------------------------- Cartesian Forces: Max 0.000073664 RMS 0.000032261 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000062419 RMS 0.000018407 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 360 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.44D-06 DEPred=-2.44D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.88D-02 DXNew= 5.0454D-01 5.6303D-02 Trust test= 1.00D+00 RLast= 1.88D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01370 0.05359 0.05364 0.05369 0.15967 Eigenvalues --- 0.16000 0.16000 0.16000 0.16065 0.16540 Eigenvalues --- 0.28298 0.34631 0.34636 0.34636 0.34636 Eigenvalues --- 0.34639 0.354301000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.37007331D-02 Quartic linear search produced a step of 0.00055. Iteration 1 RMS(Cart)= 0.00000271 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06488 -0.00000 0.00000 -0.00000 -0.00000 2.06488 R2 2.88894 0.00000 -0.00000 0.00000 0.00000 2.88895 R3 2.06484 -0.00000 0.00000 -0.00000 -0.00000 2.06484 R4 2.06491 -0.00000 -0.00000 -0.00000 -0.00000 2.06491 R5 2.06488 -0.00000 0.00000 -0.00000 -0.00000 2.06488 R6 2.06484 -0.00000 0.00000 -0.00000 -0.00000 2.06484 R7 2.06491 -0.00000 -0.00000 -0.00000 -0.00000 2.06491 A1 1.94350 0.00000 -0.00000 0.00000 0.00000 1.94350 A2 1.87712 -0.00002 0.00000 -0.00000 0.00000 1.87712 A3 1.87619 0.00002 -0.00000 -0.00000 -0.00000 1.87619 A4 1.94376 -0.00001 0.00000 0.00000 0.00000 1.94376 A5 1.94323 0.00001 -0.00000 0.00000 0.00000 1.94323 A6 1.87666 -0.00000 0.00000 -0.00000 -0.00000 1.87665 A7 1.94350 0.00000 -0.00000 0.00000 0.00000 1.94350 A8 1.94376 -0.00001 0.00000 0.00000 0.00000 1.94376 A9 1.94324 0.00001 -0.00000 0.00000 0.00000 1.94324 A10 1.87712 -0.00002 0.00000 -0.00000 0.00000 1.87712 A11 1.87619 0.00002 -0.00000 -0.00000 -0.00000 1.87619 A12 1.87666 -0.00000 0.00000 -0.00000 -0.00000 1.87665 D1 3.13286 0.00006 0.00000 0.00000 0.00000 3.13286 D2 -1.05517 0.00003 0.00000 0.00000 0.00000 -1.05516 D3 1.03923 0.00003 0.00000 -0.00000 0.00000 1.03923 D4 -1.05516 0.00003 0.00000 0.00000 0.00000 -1.05516 D5 1.03999 -0.00001 0.00000 0.00000 0.00001 1.04000 D6 3.13439 -0.00001 0.00000 0.00000 0.00000 3.13439 D7 1.03923 0.00003 0.00000 -0.00000 0.00000 1.03923 D8 3.13439 -0.00001 0.00000 0.00000 0.00000 3.13439 D9 -1.05440 -0.00001 0.00000 -0.00000 0.00000 -1.05440 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000007 0.001800 YES RMS Displacement 0.000003 0.001200 YES Predicted change in Energy=-2.004194D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0927 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5288 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0927 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0927 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0927 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0927 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0927 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.3541 -DE/DX = 0.0 ! ! A2 A(1,2,5) 107.5509 -DE/DX = 0.0 ! ! A3 A(1,2,6) 107.498 -DE/DX = 0.0 ! ! A4 A(3,2,5) 111.3691 -DE/DX = 0.0 ! ! A5 A(3,2,6) 111.3391 -DE/DX = 0.0 ! ! A6 A(5,2,6) 107.5245 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.3541 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.3691 -DE/DX = 0.0 ! ! A9 A(2,3,8) 111.3392 -DE/DX = 0.0 ! ! A10 A(4,3,7) 107.5509 -DE/DX = 0.0 ! ! A11 A(4,3,8) 107.498 -DE/DX = 0.0 ! ! A12 A(7,3,8) 107.5245 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 179.4998 -DE/DX = 0.0001 ! ! D2 D(1,2,3,7) -60.4565 -DE/DX = 0.0 ! ! D3 D(1,2,3,8) 59.5436 -DE/DX = 0.0 ! ! D4 D(5,2,3,4) -60.4565 -DE/DX = 0.0 ! ! D5 D(5,2,3,7) 59.5872 -DE/DX = 0.0 ! ! D6 D(5,2,3,8) 179.5873 -DE/DX = 0.0 ! ! D7 D(6,2,3,4) 59.5436 -DE/DX = 0.0 ! ! D8 D(6,2,3,7) 179.5873 -DE/DX = 0.0 ! ! D9 D(6,2,3,8) -60.4126 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00085788 RMS(Int)= 0.00126637 Iteration 2 RMS(Cart)= 0.00000104 RMS(Int)= 0.00126637 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126637 Iteration 1 RMS(Cart)= 0.00050535 RMS(Int)= 0.00074597 Iteration 2 RMS(Cart)= 0.00029776 RMS(Int)= 0.00083137 Iteration 3 RMS(Cart)= 0.00017544 RMS(Int)= 0.00094692 Iteration 4 RMS(Cart)= 0.00010337 RMS(Int)= 0.00103030 Iteration 5 RMS(Cart)= 0.00006091 RMS(Int)= 0.00108344 Iteration 6 RMS(Cart)= 0.00003589 RMS(Int)= 0.00111594 Iteration 7 RMS(Cart)= 0.00002115 RMS(Int)= 0.00113546 Iteration 8 RMS(Cart)= 0.00001246 RMS(Int)= 0.00114708 Iteration 9 RMS(Cart)= 0.00000734 RMS(Int)= 0.00115397 Iteration 10 RMS(Cart)= 0.00000433 RMS(Int)= 0.00115804 Iteration 11 RMS(Cart)= 0.00000255 RMS(Int)= 0.00116044 Iteration 12 RMS(Cart)= 0.00000150 RMS(Int)= 0.00116186 Iteration 13 RMS(Cart)= 0.00000088 RMS(Int)= 0.00116270 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.362018 -1.018330 0.945488 2 6 0 0.006903 -0.000435 1.092961 3 6 0 1.426455 0.000435 1.660405 4 1 0 1.795378 1.018331 1.807873 5 1 0 -0.689633 0.504886 1.766320 6 1 0 -0.037850 0.511451 0.128613 7 1 0 1.466901 -0.504884 2.628361 8 1 0 2.123625 -0.511451 0.992630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092686 0.000000 3 C 2.178904 1.528764 0.000000 4 H 3.089668 2.178904 1.092686 0.000000 5 H 1.761046 1.092668 2.177962 2.537840 0.000000 6 H 1.764256 1.092702 2.179842 2.537235 1.762653 7 H 2.537840 2.177962 1.092668 1.761046 2.532467 8 H 2.537236 2.179842 1.092702 1.764256 3.089653 6 7 8 6 H 0.000000 7 H 3.089653 0.000000 8 H 2.542602 1.762653 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.6990407 19.9576811 19.9576360 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.2052278914 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000578 0.000002 -0.001445 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8583711390 A.U. after 6 cycles NFock= 6 Conv=0.32D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000098740 0.000000131 -0.000245930 2 6 -0.000117190 -0.000000887 0.000293868 3 6 -0.000117588 0.000000906 0.000293602 4 1 0.000098111 -0.000000130 -0.000246517 5 1 -0.000007714 0.000170493 -0.000029919 6 1 0.000026835 -0.000169714 -0.000017442 7 1 0.000026329 -0.000170369 -0.000016404 8 1 -0.000007525 0.000169570 -0.000031257 ------------------------------------------------------------------- Cartesian Forces: Max 0.000293868 RMS 0.000138500 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000229779 RMS 0.000087293 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 361 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01370 0.05353 0.05359 0.05381 0.15969 Eigenvalues --- 0.16000 0.16000 0.16000 0.16065 0.16540 Eigenvalues --- 0.28298 0.34631 0.34636 0.34636 0.34636 Eigenvalues --- 0.34639 0.354301000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.88085853D-06 EMin= 1.37006802D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00281966 RMS(Int)= 0.00000634 Iteration 2 RMS(Cart)= 0.00000571 RMS(Int)= 0.00000122 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000122 Iteration 1 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06488 -0.00000 0.00000 -0.00000 -0.00000 2.06488 R2 2.88895 -0.00000 0.00000 -0.00001 -0.00001 2.88894 R3 2.06484 0.00007 0.00000 0.00003 0.00003 2.06488 R4 2.06491 -0.00007 0.00000 -0.00003 -0.00003 2.06488 R5 2.06488 -0.00000 0.00000 -0.00000 -0.00000 2.06488 R6 2.06484 0.00007 0.00000 0.00003 0.00003 2.06488 R7 2.06491 -0.00007 0.00000 -0.00003 -0.00003 2.06488 A1 1.94350 -0.00000 0.00000 -0.00000 -0.00000 1.94349 A2 1.87419 0.00012 0.00000 0.00247 0.00247 1.87666 A3 1.87911 -0.00012 0.00000 -0.00246 -0.00246 1.87666 A4 1.94220 0.00005 0.00000 0.00130 0.00130 1.94349 A5 1.94480 -0.00005 0.00000 -0.00130 -0.00130 1.94350 A6 1.87665 -0.00000 0.00000 0.00000 0.00000 1.87666 A7 1.94350 -0.00000 0.00000 -0.00000 -0.00000 1.94349 A8 1.94220 0.00005 0.00000 0.00130 0.00130 1.94349 A9 1.94480 -0.00005 0.00000 -0.00130 -0.00130 1.94350 A10 1.87419 0.00012 0.00000 0.00247 0.00247 1.87665 A11 1.87911 -0.00012 0.00000 -0.00246 -0.00246 1.87666 A12 1.87665 -0.00000 0.00000 0.00000 0.00000 1.87666 D1 3.14159 -0.00023 0.00000 0.00000 0.00000 3.14159 D2 -1.05121 -0.00005 0.00000 0.00400 0.00401 -1.04720 D3 1.04318 -0.00005 0.00000 0.00401 0.00401 1.04719 D4 -1.05121 -0.00005 0.00000 0.00400 0.00401 -1.04720 D5 1.03918 0.00013 0.00000 0.00801 0.00801 1.04719 D6 3.13357 0.00013 0.00000 0.00801 0.00801 3.14159 D7 1.04318 -0.00005 0.00000 0.00401 0.00401 1.04719 D8 3.13357 0.00013 0.00000 0.00801 0.00801 3.14159 D9 -1.05522 0.00013 0.00000 0.00802 0.00802 -1.04720 Item Value Threshold Converged? Maximum Force 0.000111 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.006205 0.001800 NO RMS Displacement 0.002820 0.001200 NO Predicted change in Energy=-2.440433D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.362470 -1.018333 0.946640 2 6 0 0.006447 -0.000436 1.094110 3 6 0 1.425994 0.000436 1.661552 4 1 0 1.794912 1.018333 1.809019 5 1 0 -0.690409 0.508169 1.764688 6 1 0 -0.036150 0.508175 0.127951 7 1 0 1.468588 -0.508168 2.627714 8 1 0 2.122850 -0.508175 0.990979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092685 0.000000 3 C 2.178897 1.528760 0.000000 4 H 3.089660 2.178897 1.092685 0.000000 5 H 1.762656 1.092685 2.178897 2.537528 0.000000 6 H 1.762657 1.092685 2.178898 2.537526 1.762657 7 H 2.537528 2.178897 1.092685 1.762655 2.537523 8 H 2.537526 2.178898 1.092685 1.762657 3.089661 6 7 8 6 H 0.000000 7 H 3.089661 0.000000 8 H 2.537531 1.762657 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.6987231 19.9577686 19.9577653 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.2052766396 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000482 -0.000001 0.001205 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8583735793 A.U. after 5 cycles NFock= 5 Conv=0.64D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000049 0.000000158 0.000000066 2 6 -0.000001031 -0.000000070 -0.000000135 3 6 0.000000877 0.000000070 0.000000520 4 1 0.000000035 -0.000000158 -0.000000275 5 1 0.000000057 0.000000059 -0.000000349 6 1 -0.000000282 -0.000000219 0.000000244 7 1 0.000000340 0.000000076 -0.000000323 8 1 -0.000000044 0.000000085 0.000000252 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001031 RMS 0.000000346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001186 RMS 0.000000281 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 361 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.44D-06 DEPred=-2.44D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.88D-02 DXNew= 5.0454D-01 5.6297D-02 Trust test= 1.00D+00 RLast= 1.88D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01370 0.05359 0.05367 0.05367 0.15968 Eigenvalues --- 0.16000 0.16000 0.16000 0.16065 0.16540 Eigenvalues --- 0.28298 0.34631 0.34636 0.34636 0.34636 Eigenvalues --- 0.34639 0.354301000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.37010670D-02 Quartic linear search produced a step of 0.00057. Iteration 1 RMS(Cart)= 0.00000259 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06488 -0.00000 -0.00000 -0.00000 -0.00000 2.06488 R2 2.88894 0.00000 -0.00000 0.00000 0.00000 2.88894 R3 2.06488 -0.00000 0.00000 -0.00000 -0.00000 2.06488 R4 2.06488 -0.00000 -0.00000 -0.00000 -0.00000 2.06488 R5 2.06488 -0.00000 -0.00000 -0.00000 -0.00000 2.06488 R6 2.06488 -0.00000 0.00000 -0.00000 -0.00000 2.06488 R7 2.06488 -0.00000 -0.00000 -0.00000 -0.00000 2.06488 A1 1.94349 0.00000 -0.00000 0.00000 0.00000 1.94350 A2 1.87666 -0.00000 0.00000 -0.00000 0.00000 1.87666 A3 1.87666 -0.00000 -0.00000 -0.00000 -0.00000 1.87666 A4 1.94349 0.00000 0.00000 0.00000 0.00000 1.94350 A5 1.94350 0.00000 -0.00000 0.00000 0.00000 1.94350 A6 1.87666 -0.00000 0.00000 -0.00000 -0.00000 1.87666 A7 1.94349 0.00000 -0.00000 0.00000 0.00000 1.94350 A8 1.94349 0.00000 0.00000 0.00000 0.00000 1.94350 A9 1.94350 0.00000 -0.00000 0.00000 0.00000 1.94350 A10 1.87665 -0.00000 0.00000 -0.00000 0.00000 1.87666 A11 1.87666 -0.00000 -0.00000 -0.00000 -0.00000 1.87666 A12 1.87666 -0.00000 0.00000 -0.00000 -0.00000 1.87666 D1 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D3 1.04719 -0.00000 0.00000 -0.00000 0.00000 1.04719 D4 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D5 1.04719 0.00000 0.00000 0.00000 0.00001 1.04719 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 1.04719 -0.00000 0.00000 -0.00000 0.00000 1.04720 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 -1.04720 0.00000 0.00000 -0.00000 0.00000 -1.04720 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000006 0.001800 YES RMS Displacement 0.000003 0.001200 YES Predicted change in Energy=-5.333563D-12 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0927 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5288 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0927 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0927 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0927 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0927 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0927 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.3541 -DE/DX = 0.0 ! ! A2 A(1,2,5) 107.5244 -DE/DX = 0.0 ! ! A3 A(1,2,6) 107.5245 -DE/DX = 0.0 ! ! A4 A(3,2,5) 111.354 -DE/DX = 0.0 ! ! A5 A(3,2,6) 111.3541 -DE/DX = 0.0 ! ! A6 A(5,2,6) 107.5246 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.3541 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.354 -DE/DX = 0.0 ! ! A9 A(2,3,8) 111.3541 -DE/DX = 0.0 ! ! A10 A(4,3,7) 107.5244 -DE/DX = 0.0 ! ! A11 A(4,3,8) 107.5246 -DE/DX = 0.0 ! ! A12 A(7,3,8) 107.5246 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 179.9998 -DE/DX = 0.0 ! ! D2 D(1,2,3,7) -60.0004 -DE/DX = 0.0 ! ! D3 D(1,2,3,8) 59.9997 -DE/DX = 0.0 ! ! D4 D(5,2,3,4) -60.0003 -DE/DX = 0.0 ! ! D5 D(5,2,3,7) 59.9995 -DE/DX = 0.0 ! ! D6 D(5,2,3,8) 179.9996 -DE/DX = 0.0 ! ! D7 D(6,2,3,4) 59.9998 -DE/DX = 0.0 ! ! D8 D(6,2,3,7) 179.9996 -DE/DX = 0.0 ! ! D9 D(6,2,3,8) -60.0003 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00085789 RMS(Int)= 0.00126637 Iteration 2 RMS(Cart)= 0.00000104 RMS(Int)= 0.00126637 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126637 Iteration 1 RMS(Cart)= 0.00050535 RMS(Int)= 0.00074597 Iteration 2 RMS(Cart)= 0.00029776 RMS(Int)= 0.00083137 Iteration 3 RMS(Cart)= 0.00017544 RMS(Int)= 0.00094692 Iteration 4 RMS(Cart)= 0.00010337 RMS(Int)= 0.00103030 Iteration 5 RMS(Cart)= 0.00006091 RMS(Int)= 0.00108344 Iteration 6 RMS(Cart)= 0.00003589 RMS(Int)= 0.00111594 Iteration 7 RMS(Cart)= 0.00002115 RMS(Int)= 0.00113546 Iteration 8 RMS(Cart)= 0.00001246 RMS(Int)= 0.00114708 Iteration 9 RMS(Cart)= 0.00000734 RMS(Int)= 0.00115397 Iteration 10 RMS(Cart)= 0.00000433 RMS(Int)= 0.00115804 Iteration 11 RMS(Cart)= 0.00000255 RMS(Int)= 0.00116044 Iteration 12 RMS(Cart)= 0.00000150 RMS(Int)= 0.00116186 Iteration 13 RMS(Cart)= 0.00000088 RMS(Int)= 0.00116270 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.363569 -1.018326 0.949384 2 6 0 0.006996 -0.000438 1.092732 3 6 0 1.426546 0.000438 1.660175 4 1 0 1.793816 1.018326 1.811765 5 1 0 -0.688662 0.508118 1.764589 6 1 0 -0.037356 0.508221 0.126679 7 1 0 1.467390 -0.508117 2.626438 8 1 0 2.124600 -0.508221 0.990888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092686 0.000000 3 C 2.178902 1.528762 0.000000 4 H 3.089654 2.178902 1.092686 0.000000 5 H 1.760760 1.092685 2.177784 2.534805 0.000000 6 H 1.764541 1.092685 2.180014 2.540258 1.762654 7 H 2.534805 2.177784 1.092685 1.760759 2.534577 8 H 2.540258 2.180014 1.092685 1.764541 3.089661 6 7 8 6 H 0.000000 7 H 3.089660 0.000000 8 H 2.540485 1.762654 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.6990148 19.9577291 19.9576828 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.2052550056 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000578 -0.000002 -0.001445 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8583704755 A.U. after 6 cycles NFock= 6 Conv=0.32D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000127941 -0.000001208 -0.000319489 2 6 -0.000146979 0.000001092 0.000367185 3 6 -0.000146545 -0.000001073 0.000367248 4 1 0.000127663 0.000001209 -0.000319936 5 1 -0.000007555 0.000170577 -0.000030606 6 1 0.000026477 -0.000169657 -0.000016826 7 1 0.000026688 -0.000170453 -0.000017010 8 1 -0.000007691 0.000169512 -0.000030564 ------------------------------------------------------------------- Cartesian Forces: Max 0.000367248 RMS 0.000167023 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000292303 RMS 0.000102266 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 362 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01370 0.05350 0.05359 0.05383 0.15969 Eigenvalues --- 0.16000 0.16000 0.16000 0.16065 0.16540 Eigenvalues --- 0.28298 0.34631 0.34636 0.34636 0.34636 Eigenvalues --- 0.34639 0.354301000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.88111130D-06 EMin= 1.37009588D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00281970 RMS(Int)= 0.00000634 Iteration 2 RMS(Cart)= 0.00000571 RMS(Int)= 0.00000122 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000122 Iteration 1 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06488 -0.00000 0.00000 -0.00000 -0.00000 2.06488 R2 2.88894 0.00000 0.00000 -0.00000 -0.00000 2.88894 R3 2.06488 0.00007 0.00000 0.00003 0.00003 2.06491 R4 2.06488 -0.00007 0.00000 -0.00003 -0.00003 2.06484 R5 2.06488 -0.00000 0.00000 -0.00000 -0.00000 2.06488 R6 2.06488 0.00007 0.00000 0.00003 0.00003 2.06491 R7 2.06488 -0.00007 0.00000 -0.00003 -0.00003 2.06484 A1 1.94350 -0.00000 0.00000 0.00000 -0.00000 1.94350 A2 1.87372 0.00014 0.00000 0.00247 0.00247 1.87619 A3 1.87958 -0.00014 0.00000 -0.00246 -0.00246 1.87712 A4 1.94193 0.00006 0.00000 0.00130 0.00130 1.94323 A5 1.94506 -0.00006 0.00000 -0.00130 -0.00130 1.94376 A6 1.87665 -0.00000 0.00000 0.00000 0.00000 1.87666 A7 1.94350 -0.00000 0.00000 0.00000 -0.00000 1.94350 A8 1.94193 0.00006 0.00000 0.00130 0.00130 1.94323 A9 1.94506 -0.00006 0.00000 -0.00130 -0.00130 1.94376 A10 1.87372 0.00014 0.00000 0.00247 0.00247 1.87619 A11 1.87958 -0.00014 0.00000 -0.00246 -0.00246 1.87712 A12 1.87665 -0.00000 0.00000 0.00000 0.00000 1.87666 D1 -3.13287 -0.00029 0.00000 0.00000 0.00000 -3.13287 D2 -1.04325 -0.00008 0.00000 0.00400 0.00401 -1.03924 D3 1.05114 -0.00008 0.00000 0.00401 0.00401 1.05515 D4 -1.04325 -0.00008 0.00000 0.00400 0.00401 -1.03924 D5 1.04638 0.00014 0.00000 0.00801 0.00801 1.05439 D6 3.14077 0.00014 0.00000 0.00801 0.00801 -3.13440 D7 1.05114 -0.00008 0.00000 0.00401 0.00401 1.05515 D8 3.14077 0.00014 0.00000 0.00801 0.00801 -3.13440 D9 -1.04803 0.00014 0.00000 0.00802 0.00802 -1.04001 Item Value Threshold Converged? Maximum Force 0.000111 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.006199 0.001800 NO RMS Displacement 0.002820 0.001200 NO Predicted change in Energy=-2.440229D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.364029 -1.018321 0.950533 2 6 0 0.006537 -0.000435 1.093880 3 6 0 1.426087 0.000436 1.661323 4 1 0 1.793358 1.018322 1.812915 5 1 0 -0.689435 0.511398 1.762944 6 1 0 -0.035662 0.504941 0.126028 7 1 0 1.469084 -0.511397 2.625779 8 1 0 2.123822 -0.504942 0.989249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092685 0.000000 3 C 2.178900 1.528762 0.000000 4 H 3.089650 2.178900 1.092685 0.000000 5 H 1.762369 1.092702 2.178725 2.534508 0.000000 6 H 1.762941 1.092668 2.179075 2.540563 1.762656 7 H 2.534507 2.178724 1.092702 1.762369 2.539645 8 H 2.540563 2.179075 1.092668 1.762941 3.089654 6 7 8 6 H 0.000000 7 H 3.089654 0.000000 8 H 2.535426 1.762656 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.6988398 19.9577299 19.9577131 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.2052563330 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000482 0.000003 0.001205 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8583729158 A.U. after 5 cycles NFock= 5 Conv=0.63D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000029462 -0.000000230 -0.000073409 2 6 -0.000030493 0.000000563 0.000073283 3 6 -0.000028388 -0.000000563 0.000074018 4 1 0.000029374 0.000000230 -0.000073778 5 1 0.000000039 0.000000078 -0.000000300 6 1 -0.000000264 -0.000000238 0.000000231 7 1 0.000000318 0.000000056 -0.000000275 8 1 -0.000000048 0.000000104 0.000000230 ------------------------------------------------------------------- Cartesian Forces: Max 0.000074018 RMS 0.000032371 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000062630 RMS 0.000018469 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 362 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.44D-06 DEPred=-2.44D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.88D-02 DXNew= 5.0454D-01 5.6297D-02 Trust test= 1.00D+00 RLast= 1.88D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01370 0.05359 0.05364 0.05369 0.15968 Eigenvalues --- 0.16000 0.16000 0.16000 0.16065 0.16540 Eigenvalues --- 0.28298 0.34631 0.34636 0.34636 0.34636 Eigenvalues --- 0.34640 0.354301000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.37008036D-02 Quartic linear search produced a step of 0.00055. Iteration 1 RMS(Cart)= 0.00000247 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06488 -0.00000 -0.00000 -0.00000 -0.00000 2.06487 R2 2.88894 0.00000 -0.00000 0.00000 0.00000 2.88895 R3 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R4 2.06484 -0.00000 -0.00000 -0.00000 -0.00000 2.06484 R5 2.06488 -0.00000 -0.00000 -0.00000 -0.00000 2.06487 R6 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R7 2.06484 -0.00000 -0.00000 -0.00000 -0.00000 2.06484 A1 1.94350 -0.00000 -0.00000 -0.00000 -0.00000 1.94350 A2 1.87619 0.00002 0.00000 -0.00000 0.00000 1.87619 A3 1.87712 -0.00002 -0.00000 -0.00000 -0.00000 1.87712 A4 1.94323 0.00001 0.00000 0.00000 0.00000 1.94324 A5 1.94376 -0.00001 -0.00000 0.00000 0.00000 1.94376 A6 1.87666 -0.00000 0.00000 -0.00000 -0.00000 1.87665 A7 1.94350 -0.00000 -0.00000 -0.00000 -0.00000 1.94350 A8 1.94323 0.00001 0.00000 0.00000 0.00000 1.94323 A9 1.94376 -0.00001 -0.00000 0.00000 0.00000 1.94376 A10 1.87619 0.00002 0.00000 -0.00000 0.00000 1.87619 A11 1.87712 -0.00002 -0.00000 -0.00000 -0.00000 1.87712 A12 1.87666 -0.00000 0.00000 -0.00000 -0.00000 1.87665 D1 -3.13287 -0.00006 0.00000 0.00000 0.00000 -3.13287 D2 -1.03924 -0.00003 0.00000 0.00000 0.00000 -1.03924 D3 1.05515 -0.00003 0.00000 -0.00000 0.00000 1.05516 D4 -1.03924 -0.00003 0.00000 0.00000 0.00000 -1.03924 D5 1.05439 0.00001 0.00000 0.00000 0.00001 1.05439 D6 -3.13440 0.00001 0.00000 0.00000 0.00000 -3.13440 D7 1.05515 -0.00003 0.00000 -0.00000 0.00000 1.05516 D8 -3.13440 0.00001 0.00000 0.00000 0.00000 -3.13440 D9 -1.04001 0.00001 0.00000 -0.00000 0.00000 -1.04001 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000006 0.001800 YES RMS Displacement 0.000002 0.001200 YES Predicted change in Energy=-1.897528D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0927 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5288 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0927 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0927 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0927 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0927 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0927 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.3542 -DE/DX = 0.0 ! ! A2 A(1,2,5) 107.4978 -DE/DX = 0.0 ! ! A3 A(1,2,6) 107.551 -DE/DX = 0.0 ! ! A4 A(3,2,5) 111.3391 -DE/DX = 0.0 ! ! A5 A(3,2,6) 111.3692 -DE/DX = 0.0 ! ! A6 A(5,2,6) 107.5244 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.3542 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.339 -DE/DX = 0.0 ! ! A9 A(2,3,8) 111.3692 -DE/DX = 0.0 ! ! A10 A(4,3,7) 107.4978 -DE/DX = 0.0 ! ! A11 A(4,3,8) 107.551 -DE/DX = 0.0 ! ! A12 A(7,3,8) 107.5245 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -179.5002 -DE/DX = -0.0001 ! ! D2 D(1,2,3,7) -59.5442 -DE/DX = 0.0 ! ! D3 D(1,2,3,8) 60.4558 -DE/DX = 0.0 ! ! D4 D(5,2,3,4) -59.5441 -DE/DX = 0.0 ! ! D5 D(5,2,3,7) 60.4119 -DE/DX = 0.0 ! ! D6 D(5,2,3,8) -179.5881 -DE/DX = 0.0 ! ! D7 D(6,2,3,4) 60.4559 -DE/DX = 0.0 ! ! D8 D(6,2,3,7) -179.5881 -DE/DX = 0.0 ! ! D9 D(6,2,3,8) -59.5881 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00085789 RMS(Int)= 0.00126637 Iteration 2 RMS(Cart)= 0.00000104 RMS(Int)= 0.00126637 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126637 Iteration 1 RMS(Cart)= 0.00050535 RMS(Int)= 0.00074597 Iteration 2 RMS(Cart)= 0.00029776 RMS(Int)= 0.00083136 Iteration 3 RMS(Cart)= 0.00017544 RMS(Int)= 0.00094692 Iteration 4 RMS(Cart)= 0.00010337 RMS(Int)= 0.00103029 Iteration 5 RMS(Cart)= 0.00006091 RMS(Int)= 0.00108344 Iteration 6 RMS(Cart)= 0.00003589 RMS(Int)= 0.00111594 Iteration 7 RMS(Cart)= 0.00002115 RMS(Int)= 0.00113545 Iteration 8 RMS(Cart)= 0.00001246 RMS(Int)= 0.00114707 Iteration 9 RMS(Cart)= 0.00000734 RMS(Int)= 0.00115396 Iteration 10 RMS(Cart)= 0.00000433 RMS(Int)= 0.00115804 Iteration 11 RMS(Cart)= 0.00000255 RMS(Int)= 0.00116044 Iteration 12 RMS(Cart)= 0.00000150 RMS(Int)= 0.00116186 Iteration 13 RMS(Cart)= 0.00000088 RMS(Int)= 0.00116269 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.365123 -1.018302 0.953279 2 6 0 0.007087 -0.000443 1.092503 3 6 0 1.426638 0.000443 1.659947 4 1 0 1.792257 1.018303 1.815658 5 1 0 -0.687691 0.511342 1.762844 6 1 0 -0.036871 0.504983 0.124755 7 1 0 1.467889 -0.511341 2.624505 8 1 0 2.125574 -0.504984 0.989160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092686 0.000000 3 C 2.178905 1.528764 0.000000 4 H 3.089619 2.178906 1.092686 0.000000 5 H 1.760471 1.092702 2.177612 2.531786 0.000000 6 H 1.764823 1.092668 2.180191 2.543297 1.762653 7 H 2.531785 2.177611 1.092702 1.760471 2.536703 8 H 2.543296 2.180191 1.092668 1.764824 3.089655 6 7 8 6 H 0.000000 7 H 3.089655 0.000000 8 H 2.538385 1.762653 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.6991838 19.9577413 19.9575752 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.2052367458 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000578 -0.000007 -0.001445 Rot= 1.000000 0.000001 0.000000 -0.000001 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8583684841 A.U. after 6 cycles NFock= 6 Conv=0.32D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000157144 -0.000003236 -0.000393040 2 6 -0.000176774 0.000004121 0.000440513 3 6 -0.000175505 -0.000004103 0.000440906 4 1 0.000157206 0.000003238 -0.000393347 5 1 -0.000007389 0.000170658 -0.000031304 6 1 0.000026129 -0.000169596 -0.000016217 7 1 0.000027048 -0.000170535 -0.000017629 8 1 -0.000007858 0.000169453 -0.000029882 ------------------------------------------------------------------- Cartesian Forces: Max 0.000440906 RMS 0.000196726 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000354829 RMS 0.000118223 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 363 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01370 0.05347 0.05359 0.05386 0.15970 Eigenvalues --- 0.16000 0.16000 0.16000 0.16065 0.16540 Eigenvalues --- 0.28298 0.34631 0.34636 0.34636 0.34636 Eigenvalues --- 0.34640 0.354301000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.88205734D-06 EMin= 1.37006402D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00282000 RMS(Int)= 0.00000634 Iteration 2 RMS(Cart)= 0.00000571 RMS(Int)= 0.00000122 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000122 Iteration 1 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06488 -0.00000 0.00000 -0.00000 -0.00000 2.06487 R2 2.88895 0.00000 0.00000 0.00001 0.00001 2.88895 R3 2.06491 0.00007 0.00000 0.00003 0.00003 2.06494 R4 2.06484 -0.00007 0.00000 -0.00003 -0.00003 2.06481 R5 2.06488 -0.00000 0.00000 -0.00000 -0.00000 2.06487 R6 2.06491 0.00007 0.00000 0.00003 0.00003 2.06494 R7 2.06484 -0.00007 0.00000 -0.00003 -0.00003 2.06481 A1 1.94350 0.00000 0.00000 0.00000 0.00000 1.94350 A2 1.87326 0.00016 0.00000 0.00247 0.00247 1.87572 A3 1.88004 -0.00016 0.00000 -0.00246 -0.00246 1.87758 A4 1.94167 0.00007 0.00000 0.00130 0.00130 1.94297 A5 1.94532 -0.00007 0.00000 -0.00130 -0.00130 1.94402 A6 1.87665 -0.00000 0.00000 -0.00000 -0.00000 1.87665 A7 1.94350 0.00000 0.00000 0.00000 0.00000 1.94350 A8 1.94167 0.00007 0.00000 0.00130 0.00130 1.94297 A9 1.94532 -0.00007 0.00000 -0.00130 -0.00130 1.94402 A10 1.87326 0.00016 0.00000 0.00247 0.00247 1.87572 A11 1.88004 -0.00016 0.00000 -0.00246 -0.00246 1.87758 A12 1.87665 -0.00000 0.00000 -0.00000 -0.00000 1.87665 D1 -3.12414 -0.00035 0.00000 0.00000 0.00000 -3.12414 D2 -1.03529 -0.00011 0.00000 0.00400 0.00401 -1.03128 D3 1.05910 -0.00011 0.00000 0.00401 0.00401 1.06311 D4 -1.03528 -0.00011 0.00000 0.00400 0.00401 -1.03128 D5 1.05357 0.00014 0.00000 0.00801 0.00801 1.06158 D6 -3.13522 0.00014 0.00000 0.00801 0.00801 -3.12721 D7 1.05910 -0.00011 0.00000 0.00401 0.00401 1.06312 D8 -3.13522 0.00014 0.00000 0.00802 0.00801 -3.12721 D9 -1.04083 0.00014 0.00000 0.00802 0.00802 -1.03281 Item Value Threshold Converged? Maximum Force 0.000111 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.006205 0.001800 NO RMS Displacement 0.002820 0.001200 NO Predicted change in Energy=-2.440370D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.365591 -1.018291 0.954425 2 6 0 0.006626 -0.000436 1.093650 3 6 0 1.426181 0.000437 1.661095 4 1 0 1.791808 1.018292 1.816811 5 1 0 -0.688460 0.514619 1.761187 6 1 0 -0.035184 0.501700 0.124115 7 1 0 1.469589 -0.514618 2.623835 8 1 0 2.124793 -0.501700 0.987533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092684 0.000000 3 C 2.178908 1.528767 0.000000 4 H 3.089620 2.178908 1.092684 0.000000 5 H 1.762080 1.092718 2.178557 2.531503 0.000000 6 H 1.763223 1.092651 2.179256 2.543616 1.762652 7 H 2.531502 2.178556 1.092718 1.762080 2.541784 8 H 2.543615 2.179256 1.092651 1.763224 3.089635 6 7 8 6 H 0.000000 7 H 3.089634 0.000000 8 H 2.533338 1.762652 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.6991457 19.9576087 19.9575499 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.2051889815 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000482 0.000006 0.001205 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8583709247 A.U. after 5 cycles NFock= 5 Conv=0.60D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000058874 -0.000001285 -0.000146840 2 6 -0.000059946 0.000002247 0.000146705 3 6 -0.000057663 -0.000002247 0.000147511 4 1 0.000058683 0.000001286 -0.000147245 5 1 0.000000056 0.000000073 -0.000000282 6 1 -0.000000237 -0.000000257 0.000000222 7 1 0.000000292 0.000000056 -0.000000274 8 1 -0.000000059 0.000000125 0.000000204 ------------------------------------------------------------------- Cartesian Forces: Max 0.000147511 RMS 0.000064668 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000125123 RMS 0.000036894 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 363 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.44D-06 DEPred=-2.44D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.88D-02 DXNew= 5.0454D-01 5.6303D-02 Trust test= 1.00D+00 RLast= 1.88D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01370 0.05359 0.05361 0.05372 0.15968 Eigenvalues --- 0.16000 0.16000 0.16000 0.16065 0.16540 Eigenvalues --- 0.28298 0.34631 0.34636 0.34636 0.34636 Eigenvalues --- 0.34640 0.354301000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.36995837D-02 Quartic linear search produced a step of 0.00055. Iteration 1 RMS(Cart)= 0.00000236 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06487 -0.00000 -0.00000 -0.00000 -0.00000 2.06487 R2 2.88895 0.00000 0.00000 0.00000 0.00000 2.88896 R3 2.06494 -0.00000 0.00000 -0.00000 -0.00000 2.06494 R4 2.06481 -0.00000 -0.00000 -0.00000 -0.00000 2.06481 R5 2.06487 -0.00000 -0.00000 -0.00000 -0.00000 2.06487 R6 2.06494 -0.00000 0.00000 -0.00000 -0.00000 2.06494 R7 2.06481 -0.00000 -0.00000 -0.00000 -0.00000 2.06481 A1 1.94350 -0.00000 0.00000 -0.00000 -0.00000 1.94350 A2 1.87572 0.00004 0.00000 -0.00000 0.00000 1.87572 A3 1.87758 -0.00004 -0.00000 -0.00000 -0.00000 1.87758 A4 1.94297 0.00002 0.00000 0.00000 0.00000 1.94298 A5 1.94402 -0.00002 -0.00000 0.00000 0.00000 1.94403 A6 1.87665 -0.00000 -0.00000 -0.00000 -0.00000 1.87665 A7 1.94350 -0.00000 0.00000 -0.00000 -0.00000 1.94350 A8 1.94297 0.00002 0.00000 0.00000 0.00000 1.94298 A9 1.94402 -0.00002 -0.00000 0.00000 0.00000 1.94403 A10 1.87572 0.00004 0.00000 -0.00000 0.00000 1.87573 A11 1.87758 -0.00004 -0.00000 -0.00000 -0.00000 1.87758 A12 1.87665 -0.00000 -0.00000 -0.00000 -0.00000 1.87665 D1 -3.12414 -0.00013 0.00000 0.00000 0.00000 -3.12414 D2 -1.03128 -0.00006 0.00000 0.00000 0.00000 -1.03128 D3 1.06311 -0.00006 0.00000 -0.00000 0.00000 1.06312 D4 -1.03128 -0.00006 0.00000 0.00000 0.00000 -1.03128 D5 1.06158 0.00001 0.00000 0.00000 0.00000 1.06159 D6 -3.12721 0.00001 0.00000 0.00000 0.00000 -3.12720 D7 1.06312 -0.00006 0.00000 -0.00000 0.00000 1.06312 D8 -3.12721 0.00001 0.00000 0.00000 0.00000 -3.12720 D9 -1.03281 0.00001 0.00000 -0.00000 0.00000 -1.03281 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000006 0.001800 YES RMS Displacement 0.000002 0.001200 YES Predicted change in Energy=-3.850078D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0927 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5288 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0927 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0927 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0927 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0927 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0927 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.3544 -DE/DX = 0.0 ! ! A2 A(1,2,5) 107.4711 -DE/DX = 0.0 ! ! A3 A(1,2,6) 107.5773 -DE/DX = 0.0 ! ! A4 A(3,2,5) 111.3242 -DE/DX = 0.0 ! ! A5 A(3,2,6) 111.3844 -DE/DX = 0.0 ! ! A6 A(5,2,6) 107.5242 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.3545 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.3242 -DE/DX = 0.0 ! ! A9 A(2,3,8) 111.3844 -DE/DX = 0.0 ! ! A10 A(4,3,7) 107.4711 -DE/DX = 0.0 ! ! A11 A(4,3,8) 107.5773 -DE/DX = 0.0 ! ! A12 A(7,3,8) 107.5242 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -179.0002 -DE/DX = -0.0001 ! ! D2 D(1,2,3,7) -59.0879 -DE/DX = -0.0001 ! ! D3 D(1,2,3,8) 60.9119 -DE/DX = -0.0001 ! ! D4 D(5,2,3,4) -59.0879 -DE/DX = -0.0001 ! ! D5 D(5,2,3,7) 60.8243 -DE/DX = 0.0 ! ! D6 D(5,2,3,8) -179.1758 -DE/DX = 0.0 ! ! D7 D(6,2,3,4) 60.912 -DE/DX = -0.0001 ! ! D8 D(6,2,3,7) -179.1758 -DE/DX = 0.0 ! ! D9 D(6,2,3,8) -59.1759 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00085788 RMS(Int)= 0.00126637 Iteration 2 RMS(Cart)= 0.00000104 RMS(Int)= 0.00126637 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126637 Iteration 1 RMS(Cart)= 0.00050534 RMS(Int)= 0.00074597 Iteration 2 RMS(Cart)= 0.00029775 RMS(Int)= 0.00083136 Iteration 3 RMS(Cart)= 0.00017544 RMS(Int)= 0.00094691 Iteration 4 RMS(Cart)= 0.00010337 RMS(Int)= 0.00103029 Iteration 5 RMS(Cart)= 0.00006091 RMS(Int)= 0.00108343 Iteration 6 RMS(Cart)= 0.00003589 RMS(Int)= 0.00111593 Iteration 7 RMS(Cart)= 0.00002114 RMS(Int)= 0.00113545 Iteration 8 RMS(Cart)= 0.00001246 RMS(Int)= 0.00114707 Iteration 9 RMS(Cart)= 0.00000734 RMS(Int)= 0.00115396 Iteration 10 RMS(Cart)= 0.00000433 RMS(Int)= 0.00115803 Iteration 11 RMS(Cart)= 0.00000255 RMS(Int)= 0.00116043 Iteration 12 RMS(Cart)= 0.00000150 RMS(Int)= 0.00116185 Iteration 13 RMS(Cart)= 0.00000088 RMS(Int)= 0.00116269 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.366679 -1.018260 0.957174 2 6 0 0.007176 -0.000448 1.092273 3 6 0 1.426732 0.000449 1.659719 4 1 0 1.790701 1.018261 1.819552 5 1 0 -0.686719 0.514558 1.761086 6 1 0 -0.036395 0.501737 0.122841 7 1 0 1.468397 -0.514558 2.622561 8 1 0 2.126548 -0.501738 0.987445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092685 0.000000 3 C 2.178913 1.528770 0.000000 4 H 3.089564 2.178914 1.092685 0.000000 5 H 1.760180 1.092718 2.177444 2.528783 0.000000 6 H 1.765104 1.092651 2.180372 2.546351 1.762649 7 H 2.528782 2.177443 1.092718 1.760180 2.538847 8 H 2.546349 2.180372 1.092651 1.765104 3.089636 6 7 8 6 H 0.000000 7 H 3.089636 0.000000 8 H 2.536301 1.762649 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.6995462 19.9576737 19.9573594 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.2051736797 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000578 -0.000012 -0.001445 Rot= 1.000000 0.000001 0.000000 -0.000002 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8583651657 A.U. after 6 cycles NFock= 6 Conv=0.31D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000186325 -0.000005955 -0.000466539 2 6 -0.000206556 0.000008201 0.000513795 3 6 -0.000204444 -0.000008182 0.000514523 4 1 0.000186728 0.000005957 -0.000466702 5 1 -0.000007228 0.000170736 -0.000032009 6 1 0.000025785 -0.000169533 -0.000015611 7 1 0.000027416 -0.000170618 -0.000018251 8 1 -0.000008026 0.000169394 -0.000029206 ------------------------------------------------------------------- Cartesian Forces: Max 0.000514523 RMS 0.000227131 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000417324 RMS 0.000134806 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 364 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01370 0.05345 0.05359 0.05389 0.15970 Eigenvalues --- 0.16000 0.16000 0.16000 0.16065 0.16540 Eigenvalues --- 0.28298 0.34631 0.34636 0.34636 0.34636 Eigenvalues --- 0.34640 0.354301000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.88369577D-06 EMin= 1.36993652D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00282059 RMS(Int)= 0.00000635 Iteration 2 RMS(Cart)= 0.00000571 RMS(Int)= 0.00000122 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000122 Iteration 1 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06488 -0.00000 0.00000 -0.00000 -0.00000 2.06487 R2 2.88896 0.00000 0.00000 0.00001 0.00001 2.88897 R3 2.06494 0.00007 0.00000 0.00003 0.00003 2.06497 R4 2.06481 -0.00007 0.00000 -0.00003 -0.00003 2.06478 R5 2.06488 -0.00000 0.00000 -0.00000 -0.00000 2.06487 R6 2.06494 0.00007 0.00000 0.00003 0.00003 2.06497 R7 2.06481 -0.00007 0.00000 -0.00003 -0.00003 2.06478 A1 1.94351 0.00000 0.00000 0.00001 0.00000 1.94351 A2 1.87279 0.00018 0.00000 0.00247 0.00247 1.87526 A3 1.88049 -0.00018 0.00000 -0.00246 -0.00246 1.87803 A4 1.94141 0.00008 0.00000 0.00130 0.00130 1.94272 A5 1.94559 -0.00008 0.00000 -0.00129 -0.00129 1.94429 A6 1.87665 -0.00000 0.00000 -0.00000 -0.00000 1.87664 A7 1.94351 0.00000 0.00000 0.00001 0.00000 1.94351 A8 1.94141 0.00008 0.00000 0.00130 0.00130 1.94272 A9 1.94559 -0.00008 0.00000 -0.00129 -0.00129 1.94429 A10 1.87279 0.00018 0.00000 0.00247 0.00247 1.87526 A11 1.88049 -0.00018 0.00000 -0.00246 -0.00246 1.87803 A12 1.87665 -0.00000 0.00000 -0.00000 -0.00000 1.87664 D1 -3.11542 -0.00042 0.00000 0.00000 0.00000 -3.11542 D2 -1.02732 -0.00013 0.00000 0.00401 0.00401 -1.02331 D3 1.06706 -0.00013 0.00000 0.00401 0.00401 1.07107 D4 -1.02732 -0.00013 0.00000 0.00401 0.00401 -1.02331 D5 1.06077 0.00015 0.00000 0.00801 0.00801 1.06879 D6 -3.12803 0.00015 0.00000 0.00802 0.00802 -3.12001 D7 1.06706 -0.00013 0.00000 0.00401 0.00401 1.07108 D8 -3.12802 0.00015 0.00000 0.00802 0.00802 -3.12001 D9 -1.03364 0.00015 0.00000 0.00802 0.00802 -1.02562 Item Value Threshold Converged? Maximum Force 0.000112 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.006212 0.001800 NO RMS Displacement 0.002821 0.001200 NO Predicted change in Energy=-2.440858D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.367156 -1.018243 0.958316 2 6 0 0.006713 -0.000438 1.093420 3 6 0 1.426277 0.000439 1.660869 4 1 0 1.790259 1.018243 1.820709 5 1 0 -0.687486 0.517833 1.759416 6 1 0 -0.034713 0.498450 0.122213 7 1 0 1.470104 -0.517832 2.621879 8 1 0 2.125764 -0.498450 0.985831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092683 0.000000 3 C 2.178920 1.528777 0.000000 4 H 3.089569 2.178921 1.092683 0.000000 5 H 1.761789 1.092734 2.178394 2.528515 0.000000 6 H 1.763503 1.092634 2.179442 2.546684 1.762646 7 H 2.528513 2.178393 1.092734 1.761789 2.543941 8 H 2.546682 2.179442 1.092634 1.763503 3.089602 6 7 8 6 H 0.000000 7 H 3.089601 0.000000 8 H 2.531266 1.762646 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.6996450 19.9574074 19.9572783 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.2050766897 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000482 0.000009 0.001205 Rot= 1.000000 -0.000001 -0.000000 0.000002 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8583676069 A.U. after 5 cycles NFock= 5 Conv=0.58D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000088250 -0.000003030 -0.000220188 2 6 -0.000089362 0.000004980 0.000220043 3 6 -0.000086907 -0.000004979 0.000220920 4 1 0.000087959 0.000003031 -0.000220624 5 1 0.000000072 0.000000068 -0.000000266 6 1 -0.000000211 -0.000000273 0.000000212 7 1 0.000000268 0.000000056 -0.000000274 8 1 -0.000000069 0.000000147 0.000000177 ------------------------------------------------------------------- Cartesian Forces: Max 0.000220920 RMS 0.000096935 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000187551 RMS 0.000055301 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 364 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.44D-06 DEPred=-2.44D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.88D-02 DXNew= 5.0454D-01 5.6315D-02 Trust test= 1.00D+00 RLast= 1.88D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01370 0.05359 0.05359 0.05375 0.15968 Eigenvalues --- 0.16000 0.16000 0.16000 0.16065 0.16540 Eigenvalues --- 0.28299 0.34631 0.34636 0.34636 0.34636 Eigenvalues --- 0.34640 0.354301000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.36974108D-02 Quartic linear search produced a step of 0.00055. Iteration 1 RMS(Cart)= 0.00000228 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06487 -0.00000 -0.00000 -0.00000 -0.00000 2.06487 R2 2.88897 0.00000 0.00000 0.00000 0.00000 2.88897 R3 2.06497 -0.00000 0.00000 -0.00000 -0.00000 2.06497 R4 2.06478 -0.00000 -0.00000 -0.00000 -0.00000 2.06478 R5 2.06487 -0.00000 -0.00000 -0.00000 -0.00000 2.06487 R6 2.06497 -0.00000 0.00000 -0.00000 -0.00000 2.06497 R7 2.06478 -0.00000 -0.00000 -0.00000 -0.00000 2.06478 A1 1.94351 -0.00000 0.00000 -0.00000 -0.00000 1.94351 A2 1.87526 0.00006 0.00000 0.00000 0.00000 1.87526 A3 1.87803 -0.00006 -0.00000 0.00000 -0.00000 1.87803 A4 1.94272 0.00003 0.00000 0.00000 0.00000 1.94272 A5 1.94429 -0.00003 -0.00000 0.00000 0.00000 1.94429 A6 1.87664 -0.00000 -0.00000 -0.00000 -0.00000 1.87664 A7 1.94351 -0.00000 0.00000 -0.00000 -0.00000 1.94351 A8 1.94272 0.00003 0.00000 0.00000 0.00000 1.94272 A9 1.94429 -0.00003 -0.00000 0.00000 0.00000 1.94429 A10 1.87526 0.00006 0.00000 0.00000 0.00000 1.87526 A11 1.87803 -0.00006 -0.00000 0.00000 -0.00000 1.87803 A12 1.87664 -0.00000 -0.00000 -0.00000 -0.00000 1.87664 D1 -3.11542 -0.00019 0.00000 0.00000 0.00000 -3.11541 D2 -1.02331 -0.00008 0.00000 -0.00000 0.00000 -1.02331 D3 1.07107 -0.00008 0.00000 0.00000 0.00000 1.07108 D4 -1.02331 -0.00008 0.00000 -0.00000 0.00000 -1.02331 D5 1.06879 0.00002 0.00000 -0.00000 0.00000 1.06879 D6 -3.12001 0.00002 0.00000 0.00000 0.00000 -3.12001 D7 1.07108 -0.00008 0.00000 0.00000 0.00000 1.07108 D8 -3.12001 0.00002 0.00000 0.00000 0.00000 -3.12000 D9 -1.02562 0.00002 0.00000 0.00000 0.00000 -1.02561 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000005 0.001800 YES RMS Displacement 0.000002 0.001200 YES Predicted change in Energy=-5.801787D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0927 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5288 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0927 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0926 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0927 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0927 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0926 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.3548 -DE/DX = 0.0 ! ! A2 A(1,2,5) 107.4442 -DE/DX = 0.0001 ! ! A3 A(1,2,6) 107.6034 -DE/DX = -0.0001 ! ! A4 A(3,2,5) 111.3095 -DE/DX = 0.0 ! ! A5 A(3,2,6) 111.3997 -DE/DX = 0.0 ! ! A6 A(5,2,6) 107.5237 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.3549 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.3094 -DE/DX = 0.0 ! ! A9 A(2,3,8) 111.3997 -DE/DX = 0.0 ! ! A10 A(4,3,7) 107.4442 -DE/DX = 0.0001 ! ! A11 A(4,3,8) 107.6034 -DE/DX = -0.0001 ! ! A12 A(7,3,8) 107.5237 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -178.5002 -DE/DX = -0.0002 ! ! D2 D(1,2,3,7) -58.6316 -DE/DX = -0.0001 ! ! D3 D(1,2,3,8) 61.3681 -DE/DX = -0.0001 ! ! D4 D(5,2,3,4) -58.6316 -DE/DX = -0.0001 ! ! D5 D(5,2,3,7) 61.2369 -DE/DX = 0.0 ! ! D6 D(5,2,3,8) -178.7634 -DE/DX = 0.0 ! ! D7 D(6,2,3,4) 61.3681 -DE/DX = -0.0001 ! ! D8 D(6,2,3,7) -178.7633 -DE/DX = 0.0 ! ! D9 D(6,2,3,8) -58.7636 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00085786 RMS(Int)= 0.00126636 Iteration 2 RMS(Cart)= 0.00000104 RMS(Int)= 0.00126636 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126636 Iteration 1 RMS(Cart)= 0.00050533 RMS(Int)= 0.00074597 Iteration 2 RMS(Cart)= 0.00029774 RMS(Int)= 0.00083136 Iteration 3 RMS(Cart)= 0.00017543 RMS(Int)= 0.00094690 Iteration 4 RMS(Cart)= 0.00010337 RMS(Int)= 0.00103028 Iteration 5 RMS(Cart)= 0.00006090 RMS(Int)= 0.00108343 Iteration 6 RMS(Cart)= 0.00003588 RMS(Int)= 0.00111592 Iteration 7 RMS(Cart)= 0.00002114 RMS(Int)= 0.00113544 Iteration 8 RMS(Cart)= 0.00001246 RMS(Int)= 0.00114706 Iteration 9 RMS(Cart)= 0.00000734 RMS(Int)= 0.00115394 Iteration 10 RMS(Cart)= 0.00000432 RMS(Int)= 0.00115802 Iteration 11 RMS(Cart)= 0.00000255 RMS(Int)= 0.00116042 Iteration 12 RMS(Cart)= 0.00000150 RMS(Int)= 0.00116184 Iteration 13 RMS(Cart)= 0.00000088 RMS(Int)= 0.00116268 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.368238 -1.018200 0.961067 2 6 0 0.007263 -0.000456 1.092043 3 6 0 1.426828 0.000457 1.659492 4 1 0 1.789147 1.018200 1.823447 5 1 0 -0.685747 0.517767 1.759313 6 1 0 -0.035927 0.498482 0.120938 7 1 0 1.468915 -0.517766 2.620606 8 1 0 2.127522 -0.498483 0.985744 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092684 0.000000 3 C 2.178927 1.528779 0.000000 4 H 3.089488 2.178927 1.092684 0.000000 5 H 1.759888 1.092734 2.177280 2.525796 0.000000 6 H 1.765381 1.092634 2.180557 2.549419 1.762643 7 H 2.525794 2.177279 1.092734 1.759888 2.541009 8 H 2.549418 2.180557 1.092634 1.765382 3.089604 6 7 8 6 H 0.000000 7 H 3.089604 0.000000 8 H 2.534234 1.762643 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7001022 19.9575259 19.9570351 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.2050655930 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000578 -0.000016 -0.001445 Rot= 1.000000 0.000001 0.000000 -0.000003 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8583605221 A.U. after 6 cycles NFock= 6 Conv=0.31D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000215469 -0.000009362 -0.000539944 2 6 -0.000236301 0.000013329 0.000586990 3 6 -0.000233349 -0.000013310 0.000588052 4 1 0.000216211 0.000009364 -0.000539960 5 1 -0.000007069 0.000170813 -0.000032719 6 1 0.000025448 -0.000169468 -0.000015007 7 1 0.000027789 -0.000170701 -0.000018875 8 1 -0.000008197 0.000169335 -0.000028536 ------------------------------------------------------------------- Cartesian Forces: Max 0.000588052 RMS 0.000257970 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000479755 RMS 0.000151798 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 365 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01370 0.05342 0.05359 0.05391 0.15970 Eigenvalues --- 0.16000 0.16000 0.16000 0.16065 0.16540 Eigenvalues --- 0.28299 0.34631 0.34636 0.34636 0.34636 Eigenvalues --- 0.34640 0.354301000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.88602615D-06 EMin= 1.36971372D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00282149 RMS(Int)= 0.00000635 Iteration 2 RMS(Cart)= 0.00000571 RMS(Int)= 0.00000123 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000123 Iteration 1 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06487 -0.00000 0.00000 -0.00000 -0.00000 2.06487 R2 2.88897 0.00000 0.00000 0.00002 0.00002 2.88899 R3 2.06497 0.00007 0.00000 0.00003 0.00003 2.06500 R4 2.06478 -0.00006 0.00000 -0.00003 -0.00003 2.06475 R5 2.06487 -0.00000 0.00000 -0.00000 -0.00000 2.06487 R6 2.06497 0.00007 0.00000 0.00003 0.00003 2.06500 R7 2.06478 -0.00007 0.00000 -0.00003 -0.00003 2.06475 A1 1.94351 0.00000 0.00000 0.00001 0.00000 1.94352 A2 1.87232 0.00020 0.00000 0.00247 0.00247 1.87479 A3 1.88095 -0.00020 0.00000 -0.00246 -0.00246 1.87849 A4 1.94116 0.00009 0.00000 0.00131 0.00131 1.94246 A5 1.94585 -0.00009 0.00000 -0.00129 -0.00129 1.94456 A6 1.87664 -0.00000 0.00000 -0.00001 -0.00001 1.87663 A7 1.94351 0.00000 0.00000 0.00001 0.00001 1.94352 A8 1.94116 0.00009 0.00000 0.00131 0.00131 1.94246 A9 1.94585 -0.00009 0.00000 -0.00129 -0.00129 1.94456 A10 1.87232 0.00020 0.00000 0.00247 0.00247 1.87479 A11 1.88095 -0.00020 0.00000 -0.00246 -0.00246 1.87849 A12 1.87664 -0.00000 0.00000 -0.00001 -0.00001 1.87663 D1 -3.10669 -0.00048 0.00000 0.00000 0.00000 -3.10669 D2 -1.01936 -0.00016 0.00000 0.00401 0.00401 -1.01535 D3 1.07502 -0.00016 0.00000 0.00401 0.00401 1.07904 D4 -1.01936 -0.00016 0.00000 0.00401 0.00401 -1.01535 D5 1.06798 0.00016 0.00000 0.00801 0.00801 1.07599 D6 -3.12083 0.00016 0.00000 0.00802 0.00802 -3.11281 D7 1.07502 -0.00016 0.00000 0.00401 0.00401 1.07904 D8 -3.12083 0.00016 0.00000 0.00802 0.00802 -3.11281 D9 -1.02645 0.00016 0.00000 0.00802 0.00802 -1.01842 Item Value Threshold Converged? Maximum Force 0.000112 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.006220 0.001800 NO RMS Displacement 0.002821 0.001200 NO Predicted change in Energy=-2.441692D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.368723 -1.018175 0.962206 2 6 0 0.006798 -0.000442 1.093189 3 6 0 1.426374 0.000443 1.660643 4 1 0 1.788713 1.018176 1.824608 5 1 0 -0.686511 0.521039 1.757630 6 1 0 -0.034252 0.495191 0.120321 7 1 0 1.470628 -0.521039 2.619914 8 1 0 2.126733 -0.495191 0.984142 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092682 0.000000 3 C 2.178938 1.528790 0.000000 4 H 3.089498 2.178939 1.092682 0.000000 5 H 1.761497 1.092750 2.178236 2.525543 0.000000 6 H 1.763780 1.092617 2.179632 2.549767 1.762638 7 H 2.525540 2.178234 1.092750 1.761497 2.546116 8 H 2.549764 2.179631 1.092616 1.763780 3.089556 6 7 8 6 H 0.000000 7 H 3.089555 0.000000 8 H 2.529210 1.762638 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7003377 19.9571259 19.9568982 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.2049194523 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000482 0.000013 0.001206 Rot= 1.000000 -0.000001 -0.000000 0.000003 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8583629643 A.U. after 5 cycles NFock= 5 Conv=0.56D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000117577 -0.000005462 -0.000293411 2 6 -0.000118726 0.000008758 0.000293254 3 6 -0.000116101 -0.000008757 0.000294201 4 1 0.000117183 0.000005464 -0.000293875 5 1 0.000000086 0.000000062 -0.000000249 6 1 -0.000000185 -0.000000289 0.000000202 7 1 0.000000244 0.000000054 -0.000000273 8 1 -0.000000078 0.000000170 0.000000151 ------------------------------------------------------------------- Cartesian Forces: Max 0.000294201 RMS 0.000129156 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000249882 RMS 0.000073680 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 365 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.44D-06 DEPred=-2.44D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.88D-02 DXNew= 5.0454D-01 5.6333D-02 Trust test= 1.00D+00 RLast= 1.88D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01369 0.05356 0.05359 0.05377 0.15969 Eigenvalues --- 0.16000 0.16000 0.16000 0.16065 0.16540 Eigenvalues --- 0.28299 0.34631 0.34636 0.34636 0.34636 Eigenvalues --- 0.34640 0.354291000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.36942892D-02 Quartic linear search produced a step of 0.00055. Iteration 1 RMS(Cart)= 0.00000222 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06487 -0.00000 -0.00000 -0.00000 -0.00000 2.06487 R2 2.88899 0.00000 0.00000 0.00000 0.00000 2.88900 R3 2.06500 -0.00000 0.00000 -0.00000 -0.00000 2.06500 R4 2.06475 -0.00000 -0.00000 -0.00000 -0.00000 2.06475 R5 2.06487 -0.00000 -0.00000 -0.00000 -0.00000 2.06487 R6 2.06500 -0.00000 0.00000 -0.00000 -0.00000 2.06500 R7 2.06475 -0.00000 -0.00000 -0.00000 -0.00000 2.06474 A1 1.94352 -0.00000 0.00000 -0.00000 -0.00000 1.94352 A2 1.87479 0.00008 0.00000 0.00000 0.00000 1.87479 A3 1.87849 -0.00008 -0.00000 0.00000 -0.00000 1.87849 A4 1.94246 0.00004 0.00000 0.00000 0.00000 1.94246 A5 1.94456 -0.00004 -0.00000 0.00000 0.00000 1.94456 A6 1.87663 -0.00000 -0.00000 -0.00000 -0.00000 1.87663 A7 1.94352 -0.00000 0.00000 -0.00000 -0.00000 1.94352 A8 1.94246 0.00004 0.00000 0.00000 0.00000 1.94246 A9 1.94456 -0.00004 -0.00000 0.00000 0.00000 1.94456 A10 1.87479 0.00008 0.00000 0.00000 0.00000 1.87479 A11 1.87849 -0.00008 -0.00000 0.00000 -0.00000 1.87849 A12 1.87663 -0.00000 -0.00000 -0.00000 -0.00000 1.87663 D1 -3.10669 -0.00025 0.00000 0.00000 0.00000 -3.10669 D2 -1.01535 -0.00011 0.00000 -0.00000 0.00000 -1.01535 D3 1.07904 -0.00011 0.00000 0.00000 0.00000 1.07904 D4 -1.01535 -0.00011 0.00000 -0.00000 0.00000 -1.01535 D5 1.07599 0.00002 0.00000 -0.00000 0.00000 1.07600 D6 -3.11281 0.00002 0.00000 0.00000 0.00000 -3.11280 D7 1.07904 -0.00011 0.00000 0.00000 0.00000 1.07904 D8 -3.11281 0.00002 0.00000 0.00000 0.00000 -3.11280 D9 -1.01842 0.00002 0.00000 0.00000 0.00000 -1.01842 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000005 0.001800 YES RMS Displacement 0.000002 0.001200 YES Predicted change in Energy=-7.751661D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0927 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5288 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0927 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0926 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0927 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0927 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0926 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.3554 -DE/DX = 0.0 ! ! A2 A(1,2,5) 107.4173 -DE/DX = 0.0001 ! ! A3 A(1,2,6) 107.6293 -DE/DX = -0.0001 ! ! A4 A(3,2,5) 111.2949 -DE/DX = 0.0 ! ! A5 A(3,2,6) 111.4151 -DE/DX = 0.0 ! ! A6 A(5,2,6) 107.5232 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.3555 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.2948 -DE/DX = 0.0 ! ! A9 A(2,3,8) 111.415 -DE/DX = 0.0 ! ! A10 A(4,3,7) 107.4173 -DE/DX = 0.0001 ! ! A11 A(4,3,8) 107.6294 -DE/DX = -0.0001 ! ! A12 A(7,3,8) 107.5232 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -178.0002 -DE/DX = -0.0002 ! ! D2 D(1,2,3,7) -58.1752 -DE/DX = -0.0001 ! ! D3 D(1,2,3,8) 61.8242 -DE/DX = -0.0001 ! ! D4 D(5,2,3,4) -58.1752 -DE/DX = -0.0001 ! ! D5 D(5,2,3,7) 61.6498 -DE/DX = 0.0 ! ! D6 D(5,2,3,8) -178.3508 -DE/DX = 0.0 ! ! D7 D(6,2,3,4) 61.8243 -DE/DX = -0.0001 ! ! D8 D(6,2,3,7) -178.3507 -DE/DX = 0.0 ! ! D9 D(6,2,3,8) -58.3513 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00085785 RMS(Int)= 0.00126636 Iteration 2 RMS(Cart)= 0.00000104 RMS(Int)= 0.00126636 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126636 Iteration 1 RMS(Cart)= 0.00050532 RMS(Int)= 0.00074596 Iteration 2 RMS(Cart)= 0.00029773 RMS(Int)= 0.00083135 Iteration 3 RMS(Cart)= 0.00017543 RMS(Int)= 0.00094690 Iteration 4 RMS(Cart)= 0.00010336 RMS(Int)= 0.00103027 Iteration 5 RMS(Cart)= 0.00006090 RMS(Int)= 0.00108341 Iteration 6 RMS(Cart)= 0.00003588 RMS(Int)= 0.00111591 Iteration 7 RMS(Cart)= 0.00002114 RMS(Int)= 0.00113542 Iteration 8 RMS(Cart)= 0.00001246 RMS(Int)= 0.00114704 Iteration 9 RMS(Cart)= 0.00000734 RMS(Int)= 0.00115393 Iteration 10 RMS(Cart)= 0.00000432 RMS(Int)= 0.00115800 Iteration 11 RMS(Cart)= 0.00000255 RMS(Int)= 0.00116041 Iteration 12 RMS(Cart)= 0.00000150 RMS(Int)= 0.00116182 Iteration 13 RMS(Cart)= 0.00000088 RMS(Int)= 0.00116266 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.369799 -1.018120 0.964959 2 6 0 0.007348 -0.000464 1.091812 3 6 0 1.426925 0.000466 1.659267 4 1 0 1.787595 1.018121 1.827344 5 1 0 -0.684775 0.520969 1.757526 6 1 0 -0.035468 0.495219 0.119045 7 1 0 1.469442 -0.520968 2.618642 8 1 0 2.128494 -0.495219 0.984057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092683 0.000000 3 C 2.178945 1.528792 0.000000 4 H 3.089391 2.178946 1.092683 0.000000 5 H 1.759593 1.092750 2.177122 2.522826 0.000000 6 H 1.765656 1.092616 2.180747 2.552503 1.762635 7 H 2.522823 2.177120 1.092749 1.759593 2.543189 8 H 2.552500 2.180746 1.092616 1.765657 3.089559 6 7 8 6 H 0.000000 7 H 3.089559 0.000000 8 H 2.532182 1.762634 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7008515 19.9572978 19.9566023 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.2049125420 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000578 -0.000021 -0.001445 Rot= 1.000000 0.000002 0.000000 -0.000004 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8583545557 A.U. after 6 cycles NFock= 6 Conv=0.30D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000244558 -0.000013456 -0.000613213 2 6 -0.000265995 0.000019503 0.000660056 3 6 -0.000262203 -0.000019485 0.000661452 4 1 0.000245638 0.000013459 -0.000613080 5 1 -0.000006914 0.000170889 -0.000033435 6 1 0.000025116 -0.000169402 -0.000014405 7 1 0.000028168 -0.000170785 -0.000019503 8 1 -0.000008369 0.000169278 -0.000027872 ------------------------------------------------------------------- Cartesian Forces: Max 0.000661452 RMS 0.000289080 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000542091 RMS 0.000169061 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 366 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01369 0.05339 0.05359 0.05394 0.15970 Eigenvalues --- 0.16000 0.16000 0.16000 0.16065 0.16540 Eigenvalues --- 0.28299 0.34631 0.34636 0.34636 0.34636 Eigenvalues --- 0.34640 0.354291000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.88904603D-06 EMin= 1.36939605D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00282268 RMS(Int)= 0.00000636 Iteration 2 RMS(Cart)= 0.00000572 RMS(Int)= 0.00000123 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000123 Iteration 1 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06487 -0.00000 0.00000 -0.00000 -0.00000 2.06487 R2 2.88900 0.00000 0.00000 0.00003 0.00003 2.88903 R3 2.06500 0.00007 0.00000 0.00003 0.00003 2.06503 R4 2.06475 -0.00006 0.00000 -0.00003 -0.00003 2.06471 R5 2.06487 -0.00000 0.00000 -0.00000 -0.00000 2.06487 R6 2.06500 0.00007 0.00000 0.00003 0.00003 2.06503 R7 2.06475 -0.00006 0.00000 -0.00003 -0.00003 2.06471 A1 1.94352 0.00000 0.00000 0.00001 0.00001 1.94353 A2 1.87185 0.00022 0.00000 0.00247 0.00247 1.87431 A3 1.88140 -0.00022 0.00000 -0.00246 -0.00246 1.87894 A4 1.94090 0.00011 0.00000 0.00131 0.00131 1.94221 A5 1.94612 -0.00011 0.00000 -0.00129 -0.00129 1.94483 A6 1.87663 -0.00000 0.00000 -0.00001 -0.00001 1.87662 A7 1.94353 0.00000 0.00000 0.00001 0.00001 1.94353 A8 1.94090 0.00011 0.00000 0.00131 0.00131 1.94221 A9 1.94612 -0.00011 0.00000 -0.00129 -0.00129 1.94483 A10 1.87185 0.00022 0.00000 0.00247 0.00247 1.87431 A11 1.88140 -0.00022 0.00000 -0.00246 -0.00246 1.87894 A12 1.87663 -0.00000 0.00000 -0.00001 -0.00001 1.87662 D1 -3.09796 -0.00054 0.00000 0.00000 0.00000 -3.09796 D2 -1.01139 -0.00019 0.00000 0.00401 0.00401 -1.00738 D3 1.08298 -0.00019 0.00000 0.00401 0.00401 1.08700 D4 -1.01139 -0.00019 0.00000 0.00401 0.00401 -1.00738 D5 1.07518 0.00016 0.00000 0.00802 0.00802 1.08320 D6 -3.11363 0.00016 0.00000 0.00802 0.00802 -3.10561 D7 1.08299 -0.00019 0.00000 0.00401 0.00401 1.08700 D8 -3.11363 0.00016 0.00000 0.00802 0.00802 -3.10560 D9 -1.01925 0.00016 0.00000 0.00803 0.00803 -1.01122 Item Value Threshold Converged? Maximum Force 0.000112 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.006229 0.001800 NO RMS Displacement 0.002823 0.001200 NO Predicted change in Energy=-2.442871D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.370293 -1.018089 0.966095 2 6 0 0.006881 -0.000447 1.092959 3 6 0 1.426473 0.000448 1.660418 4 1 0 1.787170 1.018090 1.828508 5 1 0 -0.685536 0.524239 1.755830 6 1 0 -0.033799 0.491923 0.118439 7 1 0 1.471163 -0.524238 2.617937 8 1 0 2.127702 -0.491923 0.982466 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092680 0.000000 3 C 2.178961 1.528807 0.000000 4 H 3.089406 2.178962 1.092680 0.000000 5 H 1.761202 1.092765 2.178083 2.522588 0.000000 6 H 1.764054 1.092599 2.179826 2.552864 1.762628 7 H 2.522584 2.178081 1.092765 1.761203 2.548310 8 H 2.552861 2.179825 1.092598 1.764054 3.089496 6 7 8 6 H 0.000000 7 H 3.089496 0.000000 8 H 2.527168 1.762627 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7012237 19.9567643 19.9564099 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.2047172995 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000482 0.000016 0.001206 Rot= 1.000000 -0.000001 -0.000000 0.000003 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8583569992 A.U. after 5 cycles NFock= 5 Conv=0.54D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000146836 -0.000008578 -0.000366466 2 6 -0.000148023 0.000013577 0.000366296 3 6 -0.000145227 -0.000013576 0.000367314 4 1 0.000146340 0.000008581 -0.000366956 5 1 0.000000101 0.000000055 -0.000000231 6 1 -0.000000159 -0.000000303 0.000000192 7 1 0.000000219 0.000000051 -0.000000273 8 1 -0.000000087 0.000000194 0.000000124 ------------------------------------------------------------------- Cartesian Forces: Max 0.000367314 RMS 0.000161315 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000312085 RMS 0.000092020 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 366 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.44D-06 DEPred=-2.44D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.88D-02 DXNew= 5.0454D-01 5.6357D-02 Trust test= 1.00D+00 RLast= 1.88D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01369 0.05353 0.05359 0.05380 0.15969 Eigenvalues --- 0.16000 0.16000 0.16000 0.16065 0.16540 Eigenvalues --- 0.28299 0.34631 0.34636 0.34636 0.34636 Eigenvalues --- 0.34640 0.354291000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.36902243D-02 Quartic linear search produced a step of 0.00055. Iteration 1 RMS(Cart)= 0.00000218 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06487 -0.00000 -0.00000 -0.00000 -0.00000 2.06487 R2 2.88903 0.00000 0.00000 0.00000 0.00000 2.88903 R3 2.06503 -0.00000 0.00000 -0.00000 -0.00000 2.06503 R4 2.06471 -0.00000 -0.00000 -0.00000 -0.00000 2.06471 R5 2.06487 -0.00000 -0.00000 -0.00000 -0.00000 2.06487 R6 2.06503 -0.00000 0.00000 -0.00000 -0.00000 2.06503 R7 2.06471 -0.00000 -0.00000 -0.00000 -0.00000 2.06471 A1 1.94353 -0.00000 0.00000 -0.00000 -0.00000 1.94353 A2 1.87431 0.00011 0.00000 0.00000 0.00000 1.87432 A3 1.87894 -0.00010 -0.00000 0.00000 -0.00000 1.87894 A4 1.94221 0.00006 0.00000 0.00000 0.00000 1.94221 A5 1.94483 -0.00006 -0.00000 0.00000 0.00000 1.94483 A6 1.87662 -0.00000 -0.00000 -0.00000 -0.00000 1.87662 A7 1.94353 -0.00000 0.00000 -0.00000 -0.00000 1.94353 A8 1.94221 0.00006 0.00000 0.00000 0.00000 1.94221 A9 1.94483 -0.00006 -0.00000 0.00000 0.00000 1.94483 A10 1.87431 0.00011 0.00000 0.00000 0.00000 1.87432 A11 1.87894 -0.00010 -0.00000 0.00000 -0.00000 1.87894 A12 1.87662 -0.00000 -0.00000 -0.00000 -0.00000 1.87662 D1 -3.09796 -0.00031 0.00000 0.00000 0.00000 -3.09796 D2 -1.00738 -0.00014 0.00000 -0.00000 0.00000 -1.00738 D3 1.08700 -0.00014 0.00000 0.00000 0.00000 1.08700 D4 -1.00738 -0.00014 0.00000 -0.00000 0.00000 -1.00738 D5 1.08320 0.00003 0.00000 -0.00000 0.00000 1.08320 D6 -3.10561 0.00003 0.00000 0.00000 0.00000 -3.10560 D7 1.08700 -0.00014 0.00000 0.00000 0.00000 1.08700 D8 -3.10560 0.00003 0.00000 0.00000 0.00000 -3.10560 D9 -1.01122 0.00003 0.00000 0.00000 0.00001 -1.01122 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000005 0.001800 YES RMS Displacement 0.000002 0.001200 YES Predicted change in Energy=-9.698607D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0927 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5288 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0928 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0926 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0927 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0928 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0926 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.3561 -DE/DX = 0.0 ! ! A2 A(1,2,5) 107.3903 -DE/DX = 0.0001 ! ! A3 A(1,2,6) 107.6551 -DE/DX = -0.0001 ! ! A4 A(3,2,5) 111.2805 -DE/DX = 0.0001 ! ! A5 A(3,2,6) 111.4305 -DE/DX = -0.0001 ! ! A6 A(5,2,6) 107.5224 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.3562 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.2804 -DE/DX = 0.0001 ! ! A9 A(2,3,8) 111.4305 -DE/DX = -0.0001 ! ! A10 A(4,3,7) 107.3903 -DE/DX = 0.0001 ! ! A11 A(4,3,8) 107.6552 -DE/DX = -0.0001 ! ! A12 A(7,3,8) 107.5224 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -177.5002 -DE/DX = -0.0003 ! ! D2 D(1,2,3,7) -57.7187 -DE/DX = -0.0001 ! ! D3 D(1,2,3,8) 62.2804 -DE/DX = -0.0001 ! ! D4 D(5,2,3,4) -57.7187 -DE/DX = -0.0001 ! ! D5 D(5,2,3,7) 62.0628 -DE/DX = 0.0 ! ! D6 D(5,2,3,8) -177.9381 -DE/DX = 0.0 ! ! D7 D(6,2,3,4) 62.2805 -DE/DX = -0.0001 ! ! D8 D(6,2,3,7) -177.9379 -DE/DX = 0.0 ! ! D9 D(6,2,3,8) -57.9388 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00085782 RMS(Int)= 0.00126636 Iteration 2 RMS(Cart)= 0.00000104 RMS(Int)= 0.00126636 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126636 Iteration 1 RMS(Cart)= 0.00050530 RMS(Int)= 0.00074595 Iteration 2 RMS(Cart)= 0.00029772 RMS(Int)= 0.00083134 Iteration 3 RMS(Cart)= 0.00017542 RMS(Int)= 0.00094689 Iteration 4 RMS(Cart)= 0.00010335 RMS(Int)= 0.00103026 Iteration 5 RMS(Cart)= 0.00006090 RMS(Int)= 0.00108340 Iteration 6 RMS(Cart)= 0.00003588 RMS(Int)= 0.00111589 Iteration 7 RMS(Cart)= 0.00002114 RMS(Int)= 0.00113541 Iteration 8 RMS(Cart)= 0.00001246 RMS(Int)= 0.00114703 Iteration 9 RMS(Cart)= 0.00000734 RMS(Int)= 0.00115391 Iteration 10 RMS(Cart)= 0.00000432 RMS(Int)= 0.00115798 Iteration 11 RMS(Cart)= 0.00000255 RMS(Int)= 0.00116039 Iteration 12 RMS(Cart)= 0.00000150 RMS(Int)= 0.00116181 Iteration 13 RMS(Cart)= 0.00000088 RMS(Int)= 0.00116264 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.371363 -1.018022 0.968850 2 6 0 0.007431 -0.000475 1.091582 3 6 0 1.427024 0.000476 1.659042 4 1 0 1.786046 1.018023 1.831241 5 1 0 -0.683803 0.524164 1.755724 6 1 0 -0.035018 0.491946 0.117163 7 1 0 1.469980 -0.524163 2.616666 8 1 0 2.129465 -0.491946 0.982382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092681 0.000000 3 C 2.178968 1.528810 0.000000 4 H 3.089274 2.178969 1.092681 0.000000 5 H 1.759298 1.092765 2.176968 2.519872 0.000000 6 H 1.765928 1.092599 2.180941 2.555601 1.762624 7 H 2.519869 2.176967 1.092765 1.759298 2.545387 8 H 2.555598 2.180940 1.092598 1.765929 3.089501 6 7 8 6 H 0.000000 7 H 3.089500 0.000000 8 H 2.530145 1.762624 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7017939 19.9569897 19.9560613 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.2047145869 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000578 -0.000026 -0.001445 Rot= 1.000000 0.000002 0.000000 -0.000005 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8583472696 A.U. after 6 cycles NFock= 6 Conv=0.30D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000273578 -0.000018234 -0.000686303 2 6 -0.000295619 0.000026719 0.000732950 3 6 -0.000290989 -0.000026701 0.000734680 4 1 0.000274992 0.000018237 -0.000686019 5 1 -0.000006761 0.000170963 -0.000034157 6 1 0.000024790 -0.000169335 -0.000013805 7 1 0.000028553 -0.000170870 -0.000020133 8 1 -0.000008544 0.000169220 -0.000027213 ------------------------------------------------------------------- Cartesian Forces: Max 0.000734680 RMS 0.000320352 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000604299 RMS 0.000186501 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 367 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01369 0.05336 0.05359 0.05396 0.15970 Eigenvalues --- 0.16000 0.16000 0.16000 0.16065 0.16540 Eigenvalues --- 0.28299 0.34631 0.34636 0.34636 0.34636 Eigenvalues --- 0.34640 0.354291000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.89275366D-06 EMin= 1.36898407D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00282416 RMS(Int)= 0.00000636 Iteration 2 RMS(Cart)= 0.00000573 RMS(Int)= 0.00000123 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000123 Iteration 1 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06487 -0.00000 0.00000 -0.00001 -0.00001 2.06486 R2 2.88903 0.00000 0.00000 0.00004 0.00004 2.88907 R3 2.06503 0.00007 0.00000 0.00003 0.00003 2.06506 R4 2.06471 -0.00006 0.00000 -0.00003 -0.00003 2.06468 R5 2.06487 -0.00000 0.00000 -0.00001 -0.00001 2.06486 R6 2.06503 0.00007 0.00000 0.00003 0.00003 2.06505 R7 2.06471 -0.00006 0.00000 -0.00003 -0.00003 2.06468 A1 1.94354 0.00000 0.00000 0.00001 0.00001 1.94355 A2 1.87137 0.00024 0.00000 0.00247 0.00247 1.87384 A3 1.88185 -0.00024 0.00000 -0.00246 -0.00246 1.87938 A4 1.94065 0.00012 0.00000 0.00131 0.00131 1.94196 A5 1.94639 -0.00012 0.00000 -0.00129 -0.00129 1.94510 A6 1.87662 -0.00000 0.00000 -0.00001 -0.00001 1.87660 A7 1.94354 0.00000 0.00000 0.00001 0.00001 1.94355 A8 1.94065 0.00012 0.00000 0.00131 0.00131 1.94196 A9 1.94639 -0.00012 0.00000 -0.00129 -0.00129 1.94510 A10 1.87137 0.00024 0.00000 0.00247 0.00247 1.87384 A11 1.88185 -0.00024 0.00000 -0.00246 -0.00246 1.87938 A12 1.87662 -0.00000 0.00000 -0.00001 -0.00001 1.87660 D1 -3.08924 -0.00060 0.00000 0.00000 0.00000 -3.08924 D2 -1.00342 -0.00022 0.00000 0.00401 0.00401 -0.99941 D3 1.09095 -0.00022 0.00000 0.00402 0.00402 1.09496 D4 -1.00342 -0.00022 0.00000 0.00401 0.00401 -0.99941 D5 1.08239 0.00017 0.00000 0.00802 0.00802 1.09042 D6 -3.10642 0.00017 0.00000 0.00803 0.00803 -3.09840 D7 1.09095 -0.00022 0.00000 0.00402 0.00402 1.09497 D8 -3.10642 0.00017 0.00000 0.00803 0.00803 -3.09839 D9 -1.01205 0.00017 0.00000 0.00803 0.00803 -1.00402 Item Value Threshold Converged? Maximum Force 0.000112 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.006237 0.001800 NO RMS Displacement 0.002824 0.001200 NO Predicted change in Energy=-2.444394D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.371866 -1.017984 0.969984 2 6 0 0.006962 -0.000454 1.092728 3 6 0 1.426574 0.000455 1.660195 4 1 0 1.785629 1.017985 1.832409 5 1 0 -0.684562 0.527432 1.754015 6 1 0 -0.033353 0.488645 0.116567 7 1 0 1.471708 -0.527431 2.615950 8 1 0 2.128669 -0.488646 0.980803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092678 0.000000 3 C 2.178989 1.528828 0.000000 4 H 3.089293 2.178991 1.092678 0.000000 5 H 1.760907 1.092780 2.177934 2.519649 0.000000 6 H 1.764325 1.092581 2.180024 2.555975 1.762615 7 H 2.519645 2.177933 1.092780 1.760907 2.550522 8 H 2.555972 2.180023 1.092580 1.764326 3.089424 6 7 8 6 H 0.000000 7 H 3.089423 0.000000 8 H 2.525142 1.762614 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7023025 19.9563228 19.9558135 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.2044703084 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000482 0.000020 0.001207 Rot= 1.000000 -0.000002 -0.000000 0.000004 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8583497148 A.U. after 5 cycles NFock= 5 Conv=0.52D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000176012 -0.000012377 -0.000439312 2 6 -0.000177235 0.000019432 0.000439127 3 6 -0.000174269 -0.000019431 0.000440216 4 1 0.000175412 0.000012379 -0.000439826 5 1 0.000000115 0.000000047 -0.000000213 6 1 -0.000000133 -0.000000317 0.000000183 7 1 0.000000195 0.000000047 -0.000000273 8 1 -0.000000096 0.000000219 0.000000098 ------------------------------------------------------------------- Cartesian Forces: Max 0.000440216 RMS 0.000193397 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000374127 RMS 0.000110313 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 367 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.45D-06 DEPred=-2.44D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.88D-02 DXNew= 5.0454D-01 5.6386D-02 Trust test= 1.00D+00 RLast= 1.88D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01369 0.05350 0.05359 0.05383 0.15969 Eigenvalues --- 0.16000 0.16000 0.16000 0.16065 0.16540 Eigenvalues --- 0.28299 0.34631 0.34636 0.34636 0.34636 Eigenvalues --- 0.34640 0.354291000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.36852235D-02 Quartic linear search produced a step of 0.00055. Iteration 1 RMS(Cart)= 0.00000217 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06486 -0.00000 -0.00000 -0.00000 -0.00000 2.06486 R2 2.88907 0.00000 0.00000 0.00000 0.00000 2.88907 R3 2.06506 -0.00000 0.00000 -0.00000 -0.00000 2.06505 R4 2.06468 -0.00000 -0.00000 -0.00000 -0.00000 2.06468 R5 2.06486 -0.00000 -0.00000 -0.00000 -0.00000 2.06486 R6 2.06505 -0.00000 0.00000 -0.00000 -0.00000 2.06505 R7 2.06468 -0.00000 -0.00000 -0.00000 -0.00000 2.06468 A1 1.94355 -0.00000 0.00000 -0.00000 -0.00000 1.94354 A2 1.87384 0.00013 0.00000 0.00000 0.00000 1.87384 A3 1.87938 -0.00012 -0.00000 0.00000 -0.00000 1.87938 A4 1.94196 0.00007 0.00000 0.00000 0.00000 1.94196 A5 1.94510 -0.00007 -0.00000 0.00000 0.00000 1.94510 A6 1.87660 0.00000 -0.00000 -0.00000 -0.00000 1.87660 A7 1.94355 -0.00000 0.00000 -0.00000 -0.00000 1.94355 A8 1.94196 0.00007 0.00000 0.00000 0.00000 1.94196 A9 1.94510 -0.00007 -0.00000 0.00000 0.00000 1.94510 A10 1.87384 0.00013 0.00000 0.00000 0.00000 1.87384 A11 1.87938 -0.00012 -0.00000 0.00000 -0.00000 1.87938 A12 1.87660 0.00000 -0.00000 -0.00000 -0.00000 1.87660 D1 -3.08924 -0.00037 0.00000 0.00000 0.00000 -3.08923 D2 -0.99941 -0.00017 0.00000 -0.00000 0.00000 -0.99941 D3 1.09496 -0.00017 0.00000 0.00000 0.00000 1.09497 D4 -0.99941 -0.00017 0.00000 -0.00000 0.00000 -0.99941 D5 1.09042 0.00003 0.00000 -0.00000 0.00000 1.09042 D6 -3.09840 0.00004 0.00000 0.00000 0.00000 -3.09839 D7 1.09497 -0.00017 0.00000 0.00000 0.00000 1.09497 D8 -3.09839 0.00004 0.00000 0.00000 0.00000 -3.09839 D9 -1.00402 0.00004 0.00000 0.00000 0.00001 -1.00402 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000004 0.001800 YES RMS Displacement 0.000002 0.001200 YES Predicted change in Energy=-1.164146D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0927 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5288 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0928 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0926 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0927 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0928 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0926 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.357 -DE/DX = 0.0 ! ! A2 A(1,2,5) 107.3632 -DE/DX = 0.0001 ! ! A3 A(1,2,6) 107.6806 -DE/DX = -0.0001 ! ! A4 A(3,2,5) 111.2662 -DE/DX = 0.0001 ! ! A5 A(3,2,6) 111.446 -DE/DX = -0.0001 ! ! A6 A(5,2,6) 107.5215 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.3571 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.2661 -DE/DX = 0.0001 ! ! A9 A(2,3,8) 111.4459 -DE/DX = -0.0001 ! ! A10 A(4,3,7) 107.3632 -DE/DX = 0.0001 ! ! A11 A(4,3,8) 107.6807 -DE/DX = -0.0001 ! ! A12 A(7,3,8) 107.5215 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -177.0002 -DE/DX = -0.0004 ! ! D2 D(1,2,3,7) -57.262 -DE/DX = -0.0002 ! ! D3 D(1,2,3,8) 62.7368 -DE/DX = -0.0002 ! ! D4 D(5,2,3,4) -57.262 -DE/DX = -0.0002 ! ! D5 D(5,2,3,7) 62.4762 -DE/DX = 0.0 ! ! D6 D(5,2,3,8) -177.5251 -DE/DX = 0.0 ! ! D7 D(6,2,3,4) 62.7369 -DE/DX = -0.0002 ! ! D8 D(6,2,3,7) -177.5249 -DE/DX = 0.0 ! ! D9 D(6,2,3,8) -57.5262 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00085779 RMS(Int)= 0.00126635 Iteration 2 RMS(Cart)= 0.00000104 RMS(Int)= 0.00126635 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126635 Iteration 1 RMS(Cart)= 0.00050528 RMS(Int)= 0.00074594 Iteration 2 RMS(Cart)= 0.00029770 RMS(Int)= 0.00083133 Iteration 3 RMS(Cart)= 0.00017540 RMS(Int)= 0.00094687 Iteration 4 RMS(Cart)= 0.00010335 RMS(Int)= 0.00103024 Iteration 5 RMS(Cart)= 0.00006089 RMS(Int)= 0.00108338 Iteration 6 RMS(Cart)= 0.00003588 RMS(Int)= 0.00111587 Iteration 7 RMS(Cart)= 0.00002114 RMS(Int)= 0.00113538 Iteration 8 RMS(Cart)= 0.00001245 RMS(Int)= 0.00114700 Iteration 9 RMS(Cart)= 0.00000734 RMS(Int)= 0.00115389 Iteration 10 RMS(Cart)= 0.00000432 RMS(Int)= 0.00115796 Iteration 11 RMS(Cart)= 0.00000255 RMS(Int)= 0.00116037 Iteration 12 RMS(Cart)= 0.00000150 RMS(Int)= 0.00116178 Iteration 13 RMS(Cart)= 0.00000088 RMS(Int)= 0.00116262 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.372930 -1.017906 0.972741 2 6 0 0.007512 -0.000486 1.091351 3 6 0 1.427125 0.000487 1.658820 4 1 0 1.784499 1.017906 1.835140 5 1 0 -0.682832 0.527352 1.753908 6 1 0 -0.034575 0.488663 0.115291 7 1 0 1.470528 -0.527351 2.614681 8 1 0 2.130434 -0.488664 0.980721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092679 0.000000 3 C 2.178996 1.528831 0.000000 4 H 3.089136 2.178998 1.092679 0.000000 5 H 1.759000 1.092780 2.176820 2.516936 0.000000 6 H 1.766198 1.092581 2.181138 2.558713 1.762611 7 H 2.516932 2.176818 1.092780 1.759000 2.547604 8 H 2.558709 2.181137 1.092580 1.766198 3.089429 6 7 8 6 H 0.000000 7 H 3.089429 0.000000 8 H 2.528123 1.762611 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7029287 19.9566016 19.9554123 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.2044717895 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000578 -0.000030 -0.001445 Rot= 1.000000 0.000003 -0.000000 -0.000006 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8583386677 A.U. after 6 cycles NFock= 6 Conv=0.30D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000302510 -0.000023692 -0.000759173 2 6 -0.000325158 0.000034971 0.000805630 3 6 -0.000319690 -0.000034954 0.000807696 4 1 0.000304257 0.000023696 -0.000758737 5 1 -0.000006611 0.000171036 -0.000034884 6 1 0.000024471 -0.000169267 -0.000013206 7 1 0.000028943 -0.000170954 -0.000020766 8 1 -0.000008722 0.000169164 -0.000026560 ------------------------------------------------------------------- Cartesian Forces: Max 0.000807696 RMS 0.000351713 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000666347 RMS 0.000204054 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 368 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01368 0.05333 0.05359 0.05399 0.15971 Eigenvalues --- 0.16000 0.16000 0.16000 0.16065 0.16540 Eigenvalues --- 0.28299 0.34631 0.34636 0.34636 0.34636 Eigenvalues --- 0.34640 0.354291000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.89714536D-06 EMin= 1.36847851D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00282594 RMS(Int)= 0.00000637 Iteration 2 RMS(Cart)= 0.00000573 RMS(Int)= 0.00000123 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000123 Iteration 1 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06486 -0.00000 0.00000 -0.00001 -0.00001 2.06486 R2 2.88907 0.00001 0.00000 0.00004 0.00004 2.88911 R3 2.06505 0.00007 0.00000 0.00003 0.00003 2.06508 R4 2.06468 -0.00006 0.00000 -0.00003 -0.00003 2.06464 R5 2.06486 -0.00000 0.00000 -0.00001 -0.00001 2.06486 R6 2.06505 0.00007 0.00000 0.00003 0.00003 2.06508 R7 2.06468 -0.00006 0.00000 -0.00003 -0.00003 2.06464 A1 1.94355 0.00000 0.00000 0.00001 0.00001 1.94357 A2 1.87090 0.00026 0.00000 0.00247 0.00247 1.87337 A3 1.88229 -0.00026 0.00000 -0.00246 -0.00247 1.87982 A4 1.94040 0.00013 0.00000 0.00132 0.00131 1.94172 A5 1.94666 -0.00013 0.00000 -0.00129 -0.00129 1.94537 A6 1.87660 -0.00000 0.00000 -0.00001 -0.00001 1.87659 A7 1.94356 0.00000 0.00000 0.00001 0.00001 1.94357 A8 1.94040 0.00013 0.00000 0.00132 0.00131 1.94171 A9 1.94666 -0.00013 0.00000 -0.00129 -0.00129 1.94537 A10 1.87090 0.00026 0.00000 0.00247 0.00247 1.87337 A11 1.88229 -0.00026 0.00000 -0.00246 -0.00247 1.87983 A12 1.87660 -0.00000 0.00000 -0.00001 -0.00001 1.87659 D1 -3.08051 -0.00067 0.00000 0.00000 0.00000 -3.08051 D2 -0.99545 -0.00025 0.00000 0.00401 0.00402 -0.99144 D3 1.09891 -0.00025 0.00000 0.00402 0.00402 1.10293 D4 -0.99545 -0.00025 0.00000 0.00401 0.00401 -0.99144 D5 1.08961 0.00017 0.00000 0.00803 0.00803 1.09764 D6 -3.09922 0.00017 0.00000 0.00803 0.00803 -3.09118 D7 1.09891 -0.00025 0.00000 0.00402 0.00402 1.10293 D8 -3.09921 0.00017 0.00000 0.00803 0.00803 -3.09118 D9 -1.00485 0.00017 0.00000 0.00804 0.00804 -0.99682 Item Value Threshold Converged? Maximum Force 0.000113 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.006247 0.001800 NO RMS Displacement 0.002826 0.001200 NO Predicted change in Energy=-2.446259D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.373441 -1.017861 0.973872 2 6 0 0.007041 -0.000462 1.092497 3 6 0 1.426675 0.000463 1.659974 4 1 0 1.784091 1.017861 1.836311 5 1 0 -0.683587 0.530618 1.752185 6 1 0 -0.032916 0.485358 0.114706 7 1 0 1.472263 -0.530617 2.613953 8 1 0 2.129635 -0.485359 0.979153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092676 0.000000 3 C 2.179022 1.528853 0.000000 4 H 3.089160 2.179024 1.092675 0.000000 5 H 1.760610 1.092795 2.177792 2.516728 0.000000 6 H 1.764593 1.092562 2.180226 2.559101 1.762600 7 H 2.516723 2.177789 1.092795 1.760610 2.552754 8 H 2.559097 2.180224 1.092562 1.764594 3.089338 6 7 8 6 H 0.000000 7 H 3.089337 0.000000 8 H 2.523130 1.762600 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7035735 19.9558013 19.9551094 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.2041785580 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000483 0.000023 0.001208 Rot= 1.000000 -0.000002 -0.000000 0.000005 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8583411148 A.U. after 5 cycles NFock= 5 Conv=0.50D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000205088 -0.000016853 -0.000511907 2 6 -0.000206348 0.000026317 0.000511705 3 6 -0.000203210 -0.000026316 0.000512866 4 1 0.000204382 0.000016855 -0.000512443 5 1 0.000000129 0.000000039 -0.000000194 6 1 -0.000000106 -0.000000330 0.000000174 7 1 0.000000170 0.000000042 -0.000000273 8 1 -0.000000105 0.000000244 0.000000071 ------------------------------------------------------------------- Cartesian Forces: Max 0.000512866 RMS 0.000225387 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000435977 RMS 0.000128548 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 368 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.45D-06 DEPred=-2.45D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.88D-02 DXNew= 5.0454D-01 5.6422D-02 Trust test= 1.00D+00 RLast= 1.88D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01368 0.05347 0.05359 0.05385 0.15969 Eigenvalues --- 0.16000 0.16000 0.16000 0.16065 0.16540 Eigenvalues --- 0.28299 0.34631 0.34636 0.34636 0.34636 Eigenvalues --- 0.34640 0.354291000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.36792946D-02 Quartic linear search produced a step of 0.00055. Iteration 1 RMS(Cart)= 0.00000219 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06486 -0.00000 -0.00000 -0.00000 -0.00000 2.06486 R2 2.88911 0.00000 0.00000 0.00000 0.00000 2.88912 R3 2.06508 -0.00000 0.00000 -0.00000 -0.00000 2.06508 R4 2.06464 -0.00000 -0.00000 -0.00000 -0.00000 2.06464 R5 2.06486 -0.00000 -0.00000 -0.00000 -0.00000 2.06486 R6 2.06508 -0.00000 0.00000 -0.00000 -0.00000 2.06508 R7 2.06464 -0.00000 -0.00000 -0.00000 -0.00000 2.06464 A1 1.94357 -0.00000 0.00000 -0.00000 -0.00000 1.94356 A2 1.87337 0.00015 0.00000 0.00000 0.00000 1.87337 A3 1.87982 -0.00015 -0.00000 0.00000 -0.00000 1.87982 A4 1.94172 0.00008 0.00000 0.00000 0.00000 1.94172 A5 1.94537 -0.00008 -0.00000 0.00000 0.00000 1.94537 A6 1.87659 0.00000 -0.00000 0.00000 0.00000 1.87659 A7 1.94357 -0.00000 0.00000 -0.00000 -0.00000 1.94356 A8 1.94171 0.00008 0.00000 0.00000 0.00000 1.94172 A9 1.94537 -0.00008 -0.00000 0.00000 0.00000 1.94537 A10 1.87337 0.00015 0.00000 0.00000 0.00000 1.87337 A11 1.87983 -0.00015 -0.00000 0.00000 -0.00000 1.87982 A12 1.87659 0.00000 -0.00000 0.00000 0.00000 1.87659 D1 -3.08051 -0.00044 0.00000 0.00000 0.00000 -3.08051 D2 -0.99144 -0.00020 0.00000 -0.00000 0.00000 -0.99143 D3 1.10293 -0.00020 0.00000 0.00000 0.00000 1.10293 D4 -0.99144 -0.00020 0.00000 -0.00000 0.00000 -0.99143 D5 1.09764 0.00004 0.00000 -0.00000 0.00000 1.09764 D6 -3.09118 0.00004 0.00000 0.00000 0.00000 -3.09118 D7 1.10293 -0.00020 0.00000 0.00000 0.00000 1.10294 D8 -3.09118 0.00004 0.00000 0.00000 0.00000 -3.09118 D9 -0.99682 0.00004 0.00000 0.00000 0.00001 -0.99681 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000004 0.001800 YES RMS Displacement 0.000002 0.001200 YES Predicted change in Energy=-1.357908D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0927 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5289 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0928 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0926 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0927 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0928 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0926 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.3581 -DE/DX = 0.0 ! ! A2 A(1,2,5) 107.336 -DE/DX = 0.0001 ! ! A3 A(1,2,6) 107.706 -DE/DX = -0.0001 ! ! A4 A(3,2,5) 111.2521 -DE/DX = 0.0001 ! ! A5 A(3,2,6) 111.4616 -DE/DX = -0.0001 ! ! A6 A(5,2,6) 107.5204 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.3582 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.252 -DE/DX = 0.0001 ! ! A9 A(2,3,8) 111.4615 -DE/DX = -0.0001 ! ! A10 A(4,3,7) 107.3361 -DE/DX = 0.0001 ! ! A11 A(4,3,8) 107.7061 -DE/DX = -0.0001 ! ! A12 A(7,3,8) 107.5204 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -176.5002 -DE/DX = -0.0004 ! ! D2 D(1,2,3,7) -56.8051 -DE/DX = -0.0002 ! ! D3 D(1,2,3,8) 63.1932 -DE/DX = -0.0002 ! ! D4 D(5,2,3,4) -56.8051 -DE/DX = -0.0002 ! ! D5 D(5,2,3,7) 62.8899 -DE/DX = 0.0 ! ! D6 D(5,2,3,8) -177.1118 -DE/DX = 0.0 ! ! D7 D(6,2,3,4) 63.1933 -DE/DX = -0.0002 ! ! D8 D(6,2,3,7) -177.1116 -DE/DX = 0.0 ! ! D9 D(6,2,3,8) -57.1133 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00085776 RMS(Int)= 0.00126635 Iteration 2 RMS(Cart)= 0.00000104 RMS(Int)= 0.00126635 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126635 Iteration 1 RMS(Cart)= 0.00050525 RMS(Int)= 0.00074593 Iteration 2 RMS(Cart)= 0.00029768 RMS(Int)= 0.00083132 Iteration 3 RMS(Cart)= 0.00017539 RMS(Int)= 0.00094686 Iteration 4 RMS(Cart)= 0.00010334 RMS(Int)= 0.00103023 Iteration 5 RMS(Cart)= 0.00006089 RMS(Int)= 0.00108336 Iteration 6 RMS(Cart)= 0.00003587 RMS(Int)= 0.00111585 Iteration 7 RMS(Cart)= 0.00002114 RMS(Int)= 0.00113536 Iteration 8 RMS(Cart)= 0.00001245 RMS(Int)= 0.00114698 Iteration 9 RMS(Cart)= 0.00000734 RMS(Int)= 0.00115387 Iteration 10 RMS(Cart)= 0.00000432 RMS(Int)= 0.00115794 Iteration 11 RMS(Cart)= 0.00000255 RMS(Int)= 0.00116034 Iteration 12 RMS(Cart)= 0.00000150 RMS(Int)= 0.00116176 Iteration 13 RMS(Cart)= 0.00000088 RMS(Int)= 0.00116259 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.374499 -1.017770 0.976631 2 6 0 0.007590 -0.000499 1.091121 3 6 0 1.427227 0.000500 1.658598 4 1 0 1.782955 1.017771 1.839039 5 1 0 -0.681860 0.530534 1.752077 6 1 0 -0.034141 0.485371 0.113429 7 1 0 1.471086 -0.530533 2.612684 8 1 0 2.131403 -0.485372 0.979072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092676 0.000000 3 C 2.179030 1.528855 0.000000 4 H 3.088978 2.179031 1.092676 0.000000 5 H 1.758702 1.092795 2.176677 2.514016 0.000000 6 H 1.766464 1.092562 2.181339 2.561839 1.762596 7 H 2.514012 2.176674 1.092794 1.758702 2.549840 8 H 2.561835 2.181338 1.092562 1.766465 3.089344 6 7 8 6 H 0.000000 7 H 3.089344 0.000000 8 H 2.526115 1.762596 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7042556 19.9561336 19.9546556 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.2041842264 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000578 -0.000035 -0.001445 Rot= 1.000000 0.000003 -0.000000 -0.000007 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8583287543 A.U. after 6 cycles NFock= 6 Conv=0.29D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000331340 -0.000029826 -0.000831781 2 6 -0.000354596 0.000044255 0.000878056 3 6 -0.000348289 -0.000044238 0.000880457 4 1 0.000333414 0.000029831 -0.000831192 5 1 -0.000006463 0.000171107 -0.000035617 6 1 0.000024156 -0.000169198 -0.000012609 7 1 0.000029339 -0.000171038 -0.000021403 8 1 -0.000008902 0.000169109 -0.000025912 ------------------------------------------------------------------- Cartesian Forces: Max 0.000880457 RMS 0.000383107 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000728204 RMS 0.000221672 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 369 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01368 0.05331 0.05359 0.05401 0.15971 Eigenvalues --- 0.16000 0.16000 0.16000 0.16065 0.16540 Eigenvalues --- 0.28299 0.34631 0.34636 0.34636 0.34636 Eigenvalues --- 0.34640 0.354291000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.90221772D-06 EMin= 1.36788016D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00282801 RMS(Int)= 0.00000638 Iteration 2 RMS(Cart)= 0.00000574 RMS(Int)= 0.00000123 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000123 Iteration 1 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06486 -0.00000 0.00000 -0.00001 -0.00001 2.06485 R2 2.88912 0.00001 0.00000 0.00005 0.00005 2.88917 R3 2.06508 0.00007 0.00000 0.00003 0.00003 2.06511 R4 2.06464 -0.00006 0.00000 -0.00003 -0.00003 2.06461 R5 2.06486 -0.00000 0.00000 -0.00001 -0.00001 2.06485 R6 2.06508 0.00007 0.00000 0.00003 0.00003 2.06511 R7 2.06464 -0.00006 0.00000 -0.00003 -0.00003 2.06461 A1 1.94357 0.00000 0.00000 0.00002 0.00001 1.94359 A2 1.87042 0.00029 0.00000 0.00247 0.00247 1.87289 A3 1.88273 -0.00028 0.00000 -0.00247 -0.00247 1.88026 A4 1.94015 0.00014 0.00000 0.00132 0.00132 1.94147 A5 1.94693 -0.00014 0.00000 -0.00129 -0.00129 1.94564 A6 1.87658 -0.00000 0.00000 -0.00002 -0.00002 1.87656 A7 1.94357 0.00000 0.00000 0.00002 0.00001 1.94359 A8 1.94015 0.00014 0.00000 0.00132 0.00132 1.94147 A9 1.94693 -0.00014 0.00000 -0.00129 -0.00129 1.94564 A10 1.87042 0.00029 0.00000 0.00247 0.00247 1.87289 A11 1.88273 -0.00028 0.00000 -0.00247 -0.00247 1.88026 A12 1.87658 -0.00000 0.00000 -0.00002 -0.00002 1.87656 D1 -3.07178 -0.00073 0.00000 0.00000 0.00000 -3.07178 D2 -0.98748 -0.00027 0.00000 0.00402 0.00402 -0.98346 D3 1.10688 -0.00027 0.00000 0.00402 0.00402 1.11090 D4 -0.98748 -0.00027 0.00000 0.00402 0.00402 -0.98346 D5 1.09683 0.00018 0.00000 0.00803 0.00803 1.10486 D6 -3.09200 0.00018 0.00000 0.00804 0.00804 -3.08396 D7 1.10688 -0.00027 0.00000 0.00402 0.00402 1.11090 D8 -3.09200 0.00018 0.00000 0.00804 0.00804 -3.08396 D9 -0.99765 0.00018 0.00000 0.00804 0.00804 -0.98960 Item Value Threshold Converged? Maximum Force 0.000113 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.006257 0.001800 NO RMS Displacement 0.002828 0.001200 NO Predicted change in Energy=-2.448466D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.375019 -1.017718 0.977759 2 6 0 0.007118 -0.000471 1.092267 3 6 0 1.426779 0.000472 1.659754 4 1 0 1.782554 1.017719 1.840215 5 1 0 -0.682613 0.533798 1.750340 6 1 0 -0.032486 0.482060 0.112855 7 1 0 1.472829 -0.533798 2.611945 8 1 0 2.130600 -0.482061 0.977516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092673 0.000000 3 C 2.179061 1.528882 0.000000 4 H 3.089006 2.179062 1.092672 0.000000 5 H 1.760312 1.092809 2.177654 2.513824 0.000000 6 H 1.764858 1.092544 2.180431 2.562240 1.762583 7 H 2.513818 2.177651 1.092809 1.760313 2.555006 8 H 2.562236 2.180429 1.092544 1.764859 3.089238 6 7 8 6 H 0.000000 7 H 3.089238 0.000000 8 H 2.521133 1.762582 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7050363 19.9552000 19.9542977 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.2038421400 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000483 0.000026 0.001209 Rot= 1.000000 -0.000002 -0.000000 0.000005 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8583312038 A.U. after 5 cycles NFock= 5 Conv=0.49D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000234048 -0.000022001 -0.000584208 2 6 -0.000235343 0.000034225 0.000583990 3 6 -0.000232033 -0.000034224 0.000585223 4 1 0.000233234 0.000022004 -0.000584766 5 1 0.000000143 0.000000030 -0.000000175 6 1 -0.000000080 -0.000000342 0.000000165 7 1 0.000000145 0.000000036 -0.000000273 8 1 -0.000000113 0.000000271 0.000000045 ------------------------------------------------------------------- Cartesian Forces: Max 0.000585223 RMS 0.000257269 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000497602 RMS 0.000146717 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 369 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.45D-06 DEPred=-2.45D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.88D-02 DXNew= 5.0454D-01 5.6463D-02 Trust test= 1.00D+00 RLast= 1.88D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01367 0.05344 0.05359 0.05387 0.15970 Eigenvalues --- 0.16000 0.16000 0.16000 0.16065 0.16540 Eigenvalues --- 0.28299 0.34631 0.34636 0.34636 0.34636 Eigenvalues --- 0.34640 0.354291000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.36724465D-02 Quartic linear search produced a step of 0.00055. Iteration 1 RMS(Cart)= 0.00000224 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06485 -0.00000 -0.00000 -0.00000 -0.00000 2.06485 R2 2.88917 0.00000 0.00000 0.00000 0.00000 2.88917 R3 2.06511 -0.00000 0.00000 -0.00000 -0.00000 2.06511 R4 2.06461 -0.00000 -0.00000 -0.00000 -0.00000 2.06461 R5 2.06485 -0.00000 -0.00000 -0.00000 -0.00000 2.06485 R6 2.06511 -0.00000 0.00000 -0.00000 -0.00000 2.06511 R7 2.06461 -0.00000 -0.00000 -0.00000 -0.00000 2.06461 A1 1.94359 -0.00000 0.00000 -0.00000 -0.00000 1.94358 A2 1.87289 0.00017 0.00000 0.00000 0.00000 1.87289 A3 1.88026 -0.00017 -0.00000 0.00000 -0.00000 1.88026 A4 1.94147 0.00009 0.00000 0.00000 0.00000 1.94147 A5 1.94564 -0.00009 -0.00000 0.00000 0.00000 1.94564 A6 1.87656 0.00000 -0.00000 0.00000 0.00000 1.87656 A7 1.94359 -0.00000 0.00000 -0.00000 -0.00000 1.94358 A8 1.94147 0.00009 0.00000 0.00000 0.00000 1.94147 A9 1.94564 -0.00009 -0.00000 0.00000 0.00000 1.94564 A10 1.87289 0.00017 0.00000 0.00000 0.00000 1.87290 A11 1.88026 -0.00017 -0.00000 0.00000 -0.00000 1.88026 A12 1.87656 0.00000 -0.00000 0.00000 0.00000 1.87656 D1 -3.07178 -0.00050 0.00000 0.00000 0.00000 -3.07178 D2 -0.98346 -0.00023 0.00000 -0.00000 0.00000 -0.98346 D3 1.11090 -0.00022 0.00000 0.00000 0.00000 1.11090 D4 -0.98346 -0.00023 0.00000 -0.00000 0.00000 -0.98346 D5 1.10486 0.00005 0.00000 -0.00000 0.00000 1.10487 D6 -3.08396 0.00005 0.00000 0.00000 0.00000 -3.08396 D7 1.11090 -0.00022 0.00000 0.00000 0.00000 1.11090 D8 -3.08396 0.00005 0.00000 0.00000 0.00000 -3.08396 D9 -0.98960 0.00005 0.00000 0.00000 0.00001 -0.98960 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000004 0.001800 YES RMS Displacement 0.000002 0.001200 YES Predicted change in Energy=-1.551031D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0927 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5289 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0928 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0925 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0927 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0928 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0925 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.3593 -DE/DX = 0.0 ! ! A2 A(1,2,5) 107.3089 -DE/DX = 0.0002 ! ! A3 A(1,2,6) 107.731 -DE/DX = -0.0002 ! ! A4 A(3,2,5) 111.2382 -DE/DX = 0.0001 ! ! A5 A(3,2,6) 111.4772 -DE/DX = -0.0001 ! ! A6 A(5,2,6) 107.5192 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.3594 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.238 -DE/DX = 0.0001 ! ! A9 A(2,3,8) 111.477 -DE/DX = -0.0001 ! ! A10 A(4,3,7) 107.3089 -DE/DX = 0.0002 ! ! A11 A(4,3,8) 107.7312 -DE/DX = -0.0002 ! ! A12 A(7,3,8) 107.5192 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -176.0002 -DE/DX = -0.0005 ! ! D2 D(1,2,3,7) -56.348 -DE/DX = -0.0002 ! ! D3 D(1,2,3,8) 63.6497 -DE/DX = -0.0002 ! ! D4 D(5,2,3,4) -56.3481 -DE/DX = -0.0002 ! ! D5 D(5,2,3,7) 63.304 -DE/DX = 0.0 ! ! D6 D(5,2,3,8) -176.6982 -DE/DX = 0.0 ! ! D7 D(6,2,3,4) 63.6499 -DE/DX = -0.0002 ! ! D8 D(6,2,3,7) -176.698 -DE/DX = 0.0 ! ! D9 D(6,2,3,8) -56.7002 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00085772 RMS(Int)= 0.00126634 Iteration 2 RMS(Cart)= 0.00000104 RMS(Int)= 0.00126634 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126634 Iteration 1 RMS(Cart)= 0.00050522 RMS(Int)= 0.00074592 Iteration 2 RMS(Cart)= 0.00029766 RMS(Int)= 0.00083130 Iteration 3 RMS(Cart)= 0.00017538 RMS(Int)= 0.00094684 Iteration 4 RMS(Cart)= 0.00010333 RMS(Int)= 0.00103021 Iteration 5 RMS(Cart)= 0.00006088 RMS(Int)= 0.00108334 Iteration 6 RMS(Cart)= 0.00003587 RMS(Int)= 0.00111582 Iteration 7 RMS(Cart)= 0.00002113 RMS(Int)= 0.00113533 Iteration 8 RMS(Cart)= 0.00001245 RMS(Int)= 0.00114695 Iteration 9 RMS(Cart)= 0.00000734 RMS(Int)= 0.00115384 Iteration 10 RMS(Cart)= 0.00000432 RMS(Int)= 0.00115791 Iteration 11 RMS(Cart)= 0.00000255 RMS(Int)= 0.00116031 Iteration 12 RMS(Cart)= 0.00000150 RMS(Int)= 0.00116173 Iteration 13 RMS(Cart)= 0.00000088 RMS(Int)= 0.00116256 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.376071 -1.017616 0.980520 2 6 0 0.007667 -0.000513 1.090891 3 6 0 1.427330 0.000515 1.658379 4 1 0 1.781414 1.017617 1.842941 5 1 0 -0.680889 0.533709 1.750230 6 1 0 -0.033713 0.482069 0.111578 7 1 0 1.471655 -0.533709 2.610677 8 1 0 2.132369 -0.482070 0.977437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092673 0.000000 3 C 2.179068 1.528884 0.000000 4 H 3.088799 2.179070 1.092673 0.000000 5 H 1.758402 1.092809 2.176539 2.511115 0.000000 6 H 1.766727 1.092544 2.181544 2.564978 1.762579 7 H 2.511110 2.176536 1.092809 1.758402 2.552097 8 H 2.564974 2.181543 1.092543 1.766728 3.089246 6 7 8 6 H 0.000000 7 H 3.089245 0.000000 8 H 2.524122 1.762579 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7057737 19.9555857 19.9537915 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.2038519869 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000577 -0.000040 -0.001445 Rot= 1.000000 0.000003 -0.000000 -0.000008 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8583175346 A.U. after 6 cycles NFock= 6 Conv=0.29D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000360049 -0.000036632 -0.000904084 2 6 -0.000383915 0.000054563 0.000950186 3 6 -0.000376770 -0.000054547 0.000952922 4 1 0.000362448 0.000036637 -0.000903343 5 1 -0.000006317 0.000171176 -0.000036355 6 1 0.000023848 -0.000169129 -0.000012014 7 1 0.000029741 -0.000171122 -0.000022042 8 1 -0.000009084 0.000169054 -0.000025270 ------------------------------------------------------------------- Cartesian Forces: Max 0.000952922 RMS 0.000414489 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000789837 RMS 0.000239318 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 370 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01367 0.05328 0.05359 0.05404 0.15971 Eigenvalues --- 0.16000 0.16000 0.16000 0.16065 0.16540 Eigenvalues --- 0.28299 0.34631 0.34636 0.34636 0.34636 Eigenvalues --- 0.34640 0.354291000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.90796734D-06 EMin= 1.36718991D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00283037 RMS(Int)= 0.00000639 Iteration 2 RMS(Cart)= 0.00000575 RMS(Int)= 0.00000123 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000123 Iteration 1 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06485 -0.00000 0.00000 -0.00001 -0.00001 2.06485 R2 2.88917 0.00001 0.00000 0.00006 0.00006 2.88923 R3 2.06511 0.00007 0.00000 0.00003 0.00003 2.06514 R4 2.06461 -0.00006 0.00000 -0.00003 -0.00003 2.06457 R5 2.06485 -0.00000 0.00000 -0.00001 -0.00001 2.06485 R6 2.06511 0.00007 0.00000 0.00003 0.00003 2.06514 R7 2.06461 -0.00006 0.00000 -0.00003 -0.00003 2.06457 A1 1.94359 0.00000 0.00000 0.00002 0.00002 1.94361 A2 1.86995 0.00031 0.00000 0.00248 0.00247 1.87242 A3 1.88317 -0.00030 0.00000 -0.00247 -0.00247 1.88070 A4 1.93991 0.00015 0.00000 0.00132 0.00132 1.94123 A5 1.94720 -0.00015 0.00000 -0.00129 -0.00129 1.94592 A6 1.87656 -0.00000 0.00000 -0.00002 -0.00002 1.87654 A7 1.94360 0.00000 0.00000 0.00002 0.00002 1.94361 A8 1.93991 0.00015 0.00000 0.00132 0.00132 1.94123 A9 1.94720 -0.00015 0.00000 -0.00129 -0.00129 1.94591 A10 1.86995 0.00031 0.00000 0.00248 0.00247 1.87242 A11 1.88317 -0.00030 0.00000 -0.00247 -0.00247 1.88070 A12 1.87656 -0.00000 0.00000 -0.00002 -0.00002 1.87654 D1 -3.06306 -0.00079 0.00000 0.00000 0.00000 -3.06306 D2 -0.97950 -0.00030 0.00000 0.00402 0.00402 -0.97548 D3 1.11484 -0.00030 0.00000 0.00402 0.00402 1.11887 D4 -0.97950 -0.00030 0.00000 0.00402 0.00402 -0.97548 D5 1.10406 0.00019 0.00000 0.00804 0.00804 1.11210 D6 -3.08478 0.00019 0.00000 0.00804 0.00804 -3.07674 D7 1.11485 -0.00030 0.00000 0.00402 0.00403 1.11887 D8 -3.08478 0.00019 0.00000 0.00804 0.00804 -3.07674 D9 -0.99044 0.00019 0.00000 0.00805 0.00805 -0.98239 Item Value Threshold Converged? Maximum Force 0.000113 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.006267 0.001800 NO RMS Displacement 0.002830 0.001200 NO Predicted change in Energy=-2.451012D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.376599 -1.017557 0.981645 2 6 0 0.007192 -0.000481 1.092037 3 6 0 1.426883 0.000483 1.659537 4 1 0 1.781021 1.017558 1.844120 5 1 0 -0.681640 0.536972 1.748480 6 1 0 -0.032064 0.478753 0.111015 7 1 0 1.473405 -0.536972 2.609926 8 1 0 2.131562 -0.478754 0.975892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092669 0.000000 3 C 2.179104 1.528914 0.000000 4 H 3.088832 2.179105 1.092669 0.000000 5 H 1.760013 1.092823 2.177522 2.510937 0.000000 6 H 1.765119 1.092525 2.180640 2.565393 1.762563 7 H 2.510932 2.177519 1.092823 1.760014 2.557277 8 H 2.565388 2.180638 1.092525 1.765120 3.089126 6 7 8 6 H 0.000000 7 H 3.089125 0.000000 8 H 2.519148 1.762563 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7066899 19.9545191 19.9533790 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.2034611604 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000483 0.000030 0.001210 Rot= 1.000000 -0.000002 -0.000000 0.000006 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8583199869 A.U. after 5 cycles NFock= 5 Conv=0.48D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000262875 -0.000027818 -0.000656175 2 6 -0.000264205 0.000043147 0.000655939 3 6 -0.000260722 -0.000043146 0.000657245 4 1 0.000261952 0.000027821 -0.000656754 5 1 0.000000157 0.000000021 -0.000000156 6 1 -0.000000054 -0.000000354 0.000000157 7 1 0.000000120 0.000000031 -0.000000274 8 1 -0.000000122 0.000000298 0.000000018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000657245 RMS 0.000289028 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000558973 RMS 0.000164811 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 370 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.45D-06 DEPred=-2.45D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.88D-02 DXNew= 5.0454D-01 5.6510D-02 Trust test= 1.00D+00 RLast= 1.88D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01366 0.05342 0.05359 0.05390 0.15970 Eigenvalues --- 0.16000 0.16000 0.16000 0.16065 0.16540 Eigenvalues --- 0.28299 0.34631 0.34636 0.34636 0.34636 Eigenvalues --- 0.34640 0.354291000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.36646883D-02 Quartic linear search produced a step of 0.00055. Iteration 1 RMS(Cart)= 0.00000231 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06485 -0.00000 -0.00000 -0.00000 -0.00000 2.06485 R2 2.88923 0.00000 0.00000 0.00000 0.00000 2.88923 R3 2.06514 -0.00000 0.00000 -0.00000 -0.00000 2.06514 R4 2.06457 -0.00000 -0.00000 -0.00000 -0.00000 2.06457 R5 2.06485 -0.00000 -0.00000 -0.00000 -0.00000 2.06484 R6 2.06514 -0.00000 0.00000 -0.00000 -0.00000 2.06514 R7 2.06457 -0.00000 -0.00000 -0.00000 -0.00000 2.06457 A1 1.94361 -0.00000 0.00000 -0.00000 -0.00000 1.94361 A2 1.87242 0.00019 0.00000 0.00000 0.00000 1.87242 A3 1.88070 -0.00019 -0.00000 0.00000 -0.00000 1.88069 A4 1.94123 0.00010 0.00000 0.00000 0.00000 1.94123 A5 1.94592 -0.00010 -0.00000 0.00000 0.00000 1.94592 A6 1.87654 0.00000 -0.00000 0.00000 0.00000 1.87654 A7 1.94361 -0.00000 0.00000 -0.00000 -0.00000 1.94361 A8 1.94123 0.00010 0.00000 0.00000 0.00000 1.94123 A9 1.94591 -0.00010 -0.00000 0.00000 0.00000 1.94591 A10 1.87242 0.00019 0.00000 0.00000 0.00000 1.87242 A11 1.88070 -0.00019 -0.00000 0.00000 -0.00000 1.88070 A12 1.87654 0.00000 -0.00000 0.00000 0.00000 1.87654 D1 -3.06306 -0.00056 0.00000 0.00000 0.00000 -3.06305 D2 -0.97548 -0.00025 0.00000 -0.00000 0.00000 -0.97548 D3 1.11887 -0.00025 0.00000 0.00000 0.00000 1.11887 D4 -0.97548 -0.00025 0.00000 -0.00000 0.00000 -0.97548 D5 1.11210 0.00005 0.00000 -0.00000 0.00000 1.11210 D6 -3.07674 0.00005 0.00000 0.00000 0.00000 -3.07673 D7 1.11887 -0.00025 0.00000 0.00000 0.00000 1.11888 D8 -3.07674 0.00005 0.00000 0.00000 0.00000 -3.07673 D9 -0.98239 0.00005 0.00000 0.00000 0.00001 -0.98238 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000005 0.001800 YES RMS Displacement 0.000002 0.001200 YES Predicted change in Energy=-1.743400D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0927 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5289 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0928 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0925 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0927 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0928 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0925 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.3606 -DE/DX = 0.0 ! ! A2 A(1,2,5) 107.2817 -DE/DX = 0.0002 ! ! A3 A(1,2,6) 107.7559 -DE/DX = -0.0002 ! ! A4 A(3,2,5) 111.2245 -DE/DX = 0.0001 ! ! A5 A(3,2,6) 111.4928 -DE/DX = -0.0001 ! ! A6 A(5,2,6) 107.5178 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.3608 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.2243 -DE/DX = 0.0001 ! ! A9 A(2,3,8) 111.4926 -DE/DX = -0.0001 ! ! A10 A(4,3,7) 107.2817 -DE/DX = 0.0002 ! ! A11 A(4,3,8) 107.756 -DE/DX = -0.0002 ! ! A12 A(7,3,8) 107.5178 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -175.5002 -DE/DX = -0.0006 ! ! D2 D(1,2,3,7) -55.8908 -DE/DX = -0.0003 ! ! D3 D(1,2,3,8) 64.1065 -DE/DX = -0.0003 ! ! D4 D(5,2,3,4) -55.8908 -DE/DX = -0.0003 ! ! D5 D(5,2,3,7) 63.7186 -DE/DX = 0.0001 ! ! D6 D(5,2,3,8) -176.2842 -DE/DX = 0.0001 ! ! D7 D(6,2,3,4) 64.1066 -DE/DX = -0.0003 ! ! D8 D(6,2,3,7) -176.2839 -DE/DX = 0.0001 ! ! D9 D(6,2,3,8) -56.2867 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00085767 RMS(Int)= 0.00126633 Iteration 2 RMS(Cart)= 0.00000104 RMS(Int)= 0.00126633 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126633 Iteration 1 RMS(Cart)= 0.00050518 RMS(Int)= 0.00074590 Iteration 2 RMS(Cart)= 0.00029764 RMS(Int)= 0.00083129 Iteration 3 RMS(Cart)= 0.00017536 RMS(Int)= 0.00094682 Iteration 4 RMS(Cart)= 0.00010332 RMS(Int)= 0.00103018 Iteration 5 RMS(Cart)= 0.00006087 RMS(Int)= 0.00108331 Iteration 6 RMS(Cart)= 0.00003586 RMS(Int)= 0.00111579 Iteration 7 RMS(Cart)= 0.00002113 RMS(Int)= 0.00113530 Iteration 8 RMS(Cart)= 0.00001245 RMS(Int)= 0.00114692 Iteration 9 RMS(Cart)= 0.00000733 RMS(Int)= 0.00115380 Iteration 10 RMS(Cart)= 0.00000432 RMS(Int)= 0.00115787 Iteration 11 RMS(Cart)= 0.00000255 RMS(Int)= 0.00116028 Iteration 12 RMS(Cart)= 0.00000150 RMS(Int)= 0.00116169 Iteration 13 RMS(Cart)= 0.00000088 RMS(Int)= 0.00116253 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.377646 -1.017443 0.984408 2 6 0 0.007741 -0.000529 1.090661 3 6 0 1.427434 0.000530 1.658161 4 1 0 1.779874 1.017444 1.846843 5 1 0 -0.679919 0.536879 1.748369 6 1 0 -0.033294 0.478757 0.109737 7 1 0 1.472235 -0.536878 2.608659 8 1 0 2.133334 -0.478758 0.975813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092670 0.000000 3 C 2.179111 1.528916 0.000000 4 H 3.088600 2.179113 1.092670 0.000000 5 H 1.758101 1.092823 2.176406 2.508231 0.000000 6 H 1.766987 1.092525 2.181753 2.568132 1.762560 7 H 2.508225 2.176403 1.092823 1.758102 2.554373 8 H 2.568126 2.181751 1.092525 1.766988 3.089134 6 7 8 6 H 0.000000 7 H 3.089134 0.000000 8 H 2.522142 1.762559 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7074823 19.9549582 19.9528204 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.2034751754 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000577 -0.000044 -0.001444 Rot= 1.000000 0.000004 -0.000000 -0.000009 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8583050146 A.U. after 6 cycles NFock= 6 Conv=0.29D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000388623 -0.000044104 -0.000976042 2 6 -0.000413098 0.000065887 0.001021978 3 6 -0.000405116 -0.000065872 0.001025050 4 1 0.000391342 0.000044108 -0.000975149 5 1 -0.000006174 0.000171244 -0.000037099 6 1 0.000023544 -0.000169059 -0.000011420 7 1 0.000030149 -0.000171204 -0.000022685 8 1 -0.000009270 0.000169000 -0.000024633 ------------------------------------------------------------------- Cartesian Forces: Max 0.001025050 RMS 0.000445826 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000851216 RMS 0.000256965 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 371 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01366 0.05325 0.05359 0.05406 0.15971 Eigenvalues --- 0.16000 0.16000 0.16000 0.16065 0.16540 Eigenvalues --- 0.28299 0.34631 0.34636 0.34636 0.34636 Eigenvalues --- 0.34640 0.354291000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.91439070D-06 EMin= 1.36640868D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00283302 RMS(Int)= 0.00000640 Iteration 2 RMS(Cart)= 0.00000576 RMS(Int)= 0.00000124 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000124 Iteration 1 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06485 -0.00000 0.00000 -0.00001 -0.00001 2.06484 R2 2.88923 0.00001 0.00000 0.00006 0.00006 2.88930 R3 2.06514 0.00007 0.00000 0.00003 0.00003 2.06516 R4 2.06457 -0.00006 0.00000 -0.00004 -0.00004 2.06454 R5 2.06485 -0.00000 0.00000 -0.00001 -0.00001 2.06484 R6 2.06514 0.00007 0.00000 0.00003 0.00003 2.06516 R7 2.06457 -0.00006 0.00000 -0.00004 -0.00004 2.06454 A1 1.94362 0.00000 0.00000 0.00002 0.00002 1.94364 A2 1.86947 0.00033 0.00000 0.00248 0.00247 1.87194 A3 1.88360 -0.00032 0.00000 -0.00247 -0.00247 1.88112 A4 1.93967 0.00016 0.00000 0.00133 0.00133 1.94100 A5 1.94748 -0.00016 0.00000 -0.00129 -0.00129 1.94619 A6 1.87653 -0.00000 0.00000 -0.00002 -0.00002 1.87651 A7 1.94362 0.00000 0.00000 0.00002 0.00002 1.94364 A8 1.93967 0.00016 0.00000 0.00133 0.00132 1.94099 A9 1.94747 -0.00016 0.00000 -0.00129 -0.00129 1.94619 A10 1.86947 0.00033 0.00000 0.00248 0.00247 1.87194 A11 1.88360 -0.00032 0.00000 -0.00247 -0.00247 1.88113 A12 1.87653 -0.00000 0.00000 -0.00002 -0.00002 1.87651 D1 -3.05433 -0.00085 0.00000 0.00000 0.00000 -3.05433 D2 -0.97152 -0.00033 0.00000 0.00402 0.00403 -0.96749 D3 1.12282 -0.00033 0.00000 0.00403 0.00403 1.12684 D4 -0.97152 -0.00033 0.00000 0.00402 0.00403 -0.96749 D5 1.11130 0.00019 0.00000 0.00805 0.00805 1.11934 D6 -3.07756 0.00019 0.00000 0.00805 0.00805 -3.06951 D7 1.12282 -0.00033 0.00000 0.00403 0.00403 1.12685 D8 -3.07755 0.00019 0.00000 0.00805 0.00805 -3.06950 D9 -0.98322 0.00019 0.00000 0.00806 0.00806 -0.97517 Item Value Threshold Converged? Maximum Force 0.000113 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.006278 0.001800 NO RMS Displacement 0.002833 0.001200 NO Predicted change in Energy=-2.453897D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.378183 -1.017377 0.985531 2 6 0 0.007265 -0.000493 1.091808 3 6 0 1.426989 0.000495 1.659321 4 1 0 1.779489 1.017378 1.848027 5 1 0 -0.680667 0.540141 1.746604 6 1 0 -0.031649 0.475435 0.109185 7 1 0 1.473993 -0.540141 2.607896 8 1 0 2.132523 -0.475436 0.974279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092666 0.000000 3 C 2.179152 1.528950 0.000000 4 H 3.088637 2.179153 1.092665 0.000000 5 H 1.759714 1.092837 2.177395 2.508069 0.000000 6 H 1.765377 1.092506 2.180852 2.568560 1.762542 7 H 2.508063 2.177392 1.092837 1.759714 2.559569 8 H 2.568554 2.180850 1.092506 1.765378 3.088999 6 7 8 6 H 0.000000 7 H 3.088999 0.000000 8 H 2.517178 1.762541 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7085337 19.9537587 19.9523536 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.2030357401 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000484 0.000033 0.001211 Rot= 1.000000 -0.000003 -0.000000 0.000007 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8583074698 A.U. after 5 cycles NFock= 5 Conv=0.47D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000291552 -0.000034296 -0.000727766 2 6 -0.000292916 0.000053074 0.000727513 3 6 -0.000289260 -0.000053072 0.000728891 4 1 0.000290518 0.000034298 -0.000728367 5 1 0.000000170 0.000000012 -0.000000136 6 1 -0.000000029 -0.000000366 0.000000149 7 1 0.000000095 0.000000025 -0.000000275 8 1 -0.000000130 0.000000325 -0.000000008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000728891 RMS 0.000320649 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000620056 RMS 0.000182819 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 371 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.46D-06 DEPred=-2.45D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.89D-02 DXNew= 5.0454D-01 5.6563D-02 Trust test= 1.00D+00 RLast= 1.89D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01366 0.05339 0.05359 0.05392 0.15970 Eigenvalues --- 0.16000 0.16000 0.16000 0.16065 0.16540 Eigenvalues --- 0.28298 0.34631 0.34636 0.34636 0.34636 Eigenvalues --- 0.34640 0.354291000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.36560292D-02 Quartic linear search produced a step of 0.00055. Iteration 1 RMS(Cart)= 0.00000240 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06484 -0.00000 -0.00000 -0.00000 -0.00000 2.06484 R2 2.88930 0.00000 0.00000 0.00000 0.00000 2.88930 R3 2.06516 -0.00000 0.00000 -0.00000 -0.00000 2.06516 R4 2.06454 -0.00000 -0.00000 -0.00000 -0.00000 2.06454 R5 2.06484 -0.00000 -0.00000 -0.00000 -0.00000 2.06484 R6 2.06516 -0.00000 0.00000 -0.00000 -0.00000 2.06516 R7 2.06454 -0.00000 -0.00000 -0.00000 -0.00000 2.06454 A1 1.94364 -0.00000 0.00000 -0.00001 -0.00001 1.94363 A2 1.87194 0.00021 0.00000 0.00000 0.00000 1.87195 A3 1.88112 -0.00021 -0.00000 0.00000 0.00000 1.88112 A4 1.94100 0.00011 0.00000 0.00000 0.00000 1.94100 A5 1.94619 -0.00011 -0.00000 0.00000 0.00000 1.94619 A6 1.87651 0.00000 -0.00000 0.00000 0.00000 1.87651 A7 1.94364 -0.00000 0.00000 -0.00001 -0.00001 1.94363 A8 1.94099 0.00011 0.00000 0.00000 0.00000 1.94099 A9 1.94619 -0.00011 -0.00000 0.00000 0.00000 1.94619 A10 1.87194 0.00021 0.00000 0.00000 0.00000 1.87195 A11 1.88113 -0.00021 -0.00000 0.00000 0.00000 1.88113 A12 1.87651 0.00000 -0.00000 0.00000 0.00000 1.87651 D1 -3.05433 -0.00062 0.00000 0.00000 0.00000 -3.05433 D2 -0.96749 -0.00028 0.00000 -0.00000 0.00000 -0.96749 D3 1.12684 -0.00028 0.00000 0.00000 0.00000 1.12685 D4 -0.96749 -0.00028 0.00000 -0.00000 0.00000 -0.96749 D5 1.11934 0.00006 0.00000 -0.00000 0.00000 1.11934 D6 -3.06951 0.00006 0.00000 0.00000 0.00000 -3.06950 D7 1.12685 -0.00028 0.00000 0.00000 0.00000 1.12685 D8 -3.06950 0.00006 0.00000 0.00000 0.00000 -3.06950 D9 -0.97517 0.00006 0.00000 0.00000 0.00001 -0.97516 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000005 0.001800 YES RMS Displacement 0.000002 0.001200 YES Predicted change in Energy=-1.934902D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0927 -DE/DX = 0.0 ! ! R2 R(2,3) 1.529 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0928 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0925 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0927 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0928 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0925 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.3622 -DE/DX = 0.0 ! ! A2 A(1,2,5) 107.2545 -DE/DX = 0.0002 ! ! A3 A(1,2,6) 107.7805 -DE/DX = -0.0002 ! ! A4 A(3,2,5) 111.2109 -DE/DX = 0.0001 ! ! A5 A(3,2,6) 111.5084 -DE/DX = -0.0001 ! ! A6 A(5,2,6) 107.5163 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.3623 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.2107 -DE/DX = 0.0001 ! ! A9 A(2,3,8) 111.5083 -DE/DX = -0.0001 ! ! A10 A(4,3,7) 107.2545 -DE/DX = 0.0002 ! ! A11 A(4,3,8) 107.7806 -DE/DX = -0.0002 ! ! A12 A(7,3,8) 107.5163 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -175.0002 -DE/DX = -0.0006 ! ! D2 D(1,2,3,7) -55.4332 -DE/DX = -0.0003 ! ! D3 D(1,2,3,8) 64.5634 -DE/DX = -0.0003 ! ! D4 D(5,2,3,4) -55.4333 -DE/DX = -0.0003 ! ! D5 D(5,2,3,7) 64.1336 -DE/DX = 0.0001 ! ! D6 D(5,2,3,8) -175.8697 -DE/DX = 0.0001 ! ! D7 D(6,2,3,4) 64.5636 -DE/DX = -0.0003 ! ! D8 D(6,2,3,7) -175.8695 -DE/DX = 0.0001 ! ! D9 D(6,2,3,8) -55.8729 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00085762 RMS(Int)= 0.00126632 Iteration 2 RMS(Cart)= 0.00000104 RMS(Int)= 0.00126632 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126632 Iteration 1 RMS(Cart)= 0.00050514 RMS(Int)= 0.00074589 Iteration 2 RMS(Cart)= 0.00029761 RMS(Int)= 0.00083127 Iteration 3 RMS(Cart)= 0.00017534 RMS(Int)= 0.00094680 Iteration 4 RMS(Cart)= 0.00010330 RMS(Int)= 0.00103016 Iteration 5 RMS(Cart)= 0.00006086 RMS(Int)= 0.00108328 Iteration 6 RMS(Cart)= 0.00003586 RMS(Int)= 0.00111576 Iteration 7 RMS(Cart)= 0.00002113 RMS(Int)= 0.00113527 Iteration 8 RMS(Cart)= 0.00001245 RMS(Int)= 0.00114688 Iteration 9 RMS(Cart)= 0.00000733 RMS(Int)= 0.00115377 Iteration 10 RMS(Cart)= 0.00000432 RMS(Int)= 0.00115784 Iteration 11 RMS(Cart)= 0.00000255 RMS(Int)= 0.00116024 Iteration 12 RMS(Cart)= 0.00000150 RMS(Int)= 0.00116166 Iteration 13 RMS(Cart)= 0.00000088 RMS(Int)= 0.00116249 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.379223 -1.017251 0.988296 2 6 0 0.007814 -0.000546 1.090432 3 6 0 1.427540 0.000547 1.657946 4 1 0 1.778337 1.017252 1.850747 5 1 0 -0.678949 0.540043 1.746492 6 1 0 -0.032881 0.475434 0.107906 7 1 0 1.472826 -0.540042 2.606631 8 1 0 2.134297 -0.475435 0.974203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092666 0.000000 3 C 2.179160 1.528953 0.000000 4 H 3.088380 2.179161 1.092666 0.000000 5 H 1.757800 1.092837 2.176279 2.505365 0.000000 6 H 1.767243 1.092506 2.181965 2.571298 1.762538 7 H 2.505359 2.176276 1.092836 1.757801 2.556669 8 H 2.571292 2.181963 1.092506 1.767244 3.089009 6 7 8 6 H 0.000000 7 H 3.089008 0.000000 8 H 2.520175 1.762538 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7093807 19.9542512 19.9517426 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.2030539105 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000577 -0.000049 -0.001444 Rot= 1.000000 0.000004 -0.000000 -0.000010 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8582912006 A.U. after 6 cycles NFock= 6 Conv=0.29D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000417044 -0.000052235 -0.001047613 2 6 -0.000442130 0.000078217 0.001093392 3 6 -0.000433312 -0.000078203 0.001096800 4 1 0.000420080 0.000052239 -0.001046570 5 1 -0.000006033 0.000171309 -0.000037849 6 1 0.000023247 -0.000168990 -0.000010828 7 1 0.000030563 -0.000171285 -0.000023331 8 1 -0.000009458 0.000168947 -0.000024001 ------------------------------------------------------------------- Cartesian Forces: Max 0.001096800 RMS 0.000477086 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000912309 RMS 0.000274586 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 372 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01366 0.05322 0.05359 0.05409 0.15971 Eigenvalues --- 0.16000 0.16000 0.16000 0.16065 0.16540 Eigenvalues --- 0.28298 0.34631 0.34636 0.34636 0.34636 Eigenvalues --- 0.34640 0.354291000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.92148476D-06 EMin= 1.36553739D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00283595 RMS(Int)= 0.00000642 Iteration 2 RMS(Cart)= 0.00000577 RMS(Int)= 0.00000124 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000124 Iteration 1 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06484 -0.00000 0.00000 -0.00001 -0.00001 2.06483 R2 2.88930 0.00001 0.00000 0.00007 0.00007 2.88937 R3 2.06516 0.00007 0.00000 0.00003 0.00003 2.06519 R4 2.06454 -0.00006 0.00000 -0.00004 -0.00004 2.06450 R5 2.06484 -0.00000 0.00000 -0.00001 -0.00001 2.06483 R6 2.06516 0.00007 0.00000 0.00003 0.00003 2.06519 R7 2.06454 -0.00006 0.00000 -0.00004 -0.00004 2.06450 A1 1.94364 0.00000 0.00000 0.00002 0.00002 1.94367 A2 1.86899 0.00035 0.00000 0.00248 0.00248 1.87147 A3 1.88402 -0.00034 0.00000 -0.00247 -0.00248 1.88155 A4 1.93944 0.00017 0.00000 0.00133 0.00133 1.94076 A5 1.94775 -0.00017 0.00000 -0.00129 -0.00129 1.94646 A6 1.87651 -0.00000 0.00000 -0.00003 -0.00002 1.87648 A7 1.94365 0.00000 0.00000 0.00002 0.00002 1.94367 A8 1.93943 0.00017 0.00000 0.00133 0.00133 1.94076 A9 1.94775 -0.00017 0.00000 -0.00129 -0.00129 1.94646 A10 1.86899 0.00035 0.00000 0.00248 0.00248 1.87147 A11 1.88403 -0.00034 0.00000 -0.00247 -0.00248 1.88155 A12 1.87651 -0.00000 0.00000 -0.00003 -0.00002 1.87648 D1 -3.04560 -0.00091 0.00000 0.00000 0.00000 -3.04560 D2 -0.96353 -0.00036 0.00000 0.00403 0.00403 -0.95950 D3 1.13079 -0.00036 0.00000 0.00403 0.00403 1.13482 D4 -0.96353 -0.00036 0.00000 0.00403 0.00403 -0.95950 D5 1.11854 0.00020 0.00000 0.00806 0.00806 1.12660 D6 -3.07032 0.00020 0.00000 0.00806 0.00806 -3.06226 D7 1.13079 -0.00036 0.00000 0.00403 0.00403 1.13483 D8 -3.07032 0.00020 0.00000 0.00806 0.00806 -3.06226 D9 -0.97600 0.00020 0.00000 0.00807 0.00806 -0.96794 Item Value Threshold Converged? Maximum Force 0.000113 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.006290 0.001800 NO RMS Displacement 0.002836 0.001200 NO Predicted change in Energy=-2.457118D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.379769 -1.017179 0.989417 2 6 0 0.007335 -0.000506 1.091579 3 6 0 1.427096 0.000508 1.659107 4 1 0 1.777960 1.017180 1.851935 5 1 0 -0.679694 0.543304 1.744713 6 1 0 -0.031241 0.472106 0.107365 7 1 0 1.474592 -0.543304 2.605856 8 1 0 2.133481 -0.472107 0.972680 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092661 0.000000 3 C 2.179205 1.528990 0.000000 4 H 3.088421 2.179207 1.092661 0.000000 5 H 1.759413 1.092850 2.177274 2.505219 0.000000 6 H 1.765632 1.092487 2.181067 2.571739 1.762518 7 H 2.505212 2.177271 1.092850 1.759414 2.561881 8 H 2.571733 2.181065 1.092487 1.765633 3.088859 6 7 8 6 H 0.000000 7 H 3.088859 0.000000 8 H 2.515220 1.762517 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7105668 19.9529190 19.9512220 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.2025660143 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000484 0.000037 0.001212 Rot= 1.000000 -0.000003 -0.000000 0.000008 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8582936592 A.U. after 5 cycles NFock= 5 Conv=0.47D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000320063 -0.000041428 -0.000798941 2 6 -0.000321462 0.000063995 0.000798669 3 6 -0.000317631 -0.000063994 0.000800120 4 1 0.000318918 0.000041430 -0.000799563 5 1 0.000000184 0.000000002 -0.000000115 6 1 -0.000000004 -0.000000378 0.000000141 7 1 0.000000070 0.000000019 -0.000000276 8 1 -0.000000138 0.000000353 -0.000000035 ------------------------------------------------------------------- Cartesian Forces: Max 0.000800120 RMS 0.000352117 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000680821 RMS 0.000200733 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 372 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.46D-06 DEPred=-2.46D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.89D-02 DXNew= 5.0454D-01 5.6622D-02 Trust test= 1.00D+00 RLast= 1.89D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01365 0.05336 0.05359 0.05395 0.15970 Eigenvalues --- 0.16000 0.16000 0.16000 0.16065 0.16540 Eigenvalues --- 0.28298 0.34631 0.34636 0.34636 0.34636 Eigenvalues --- 0.34640 0.354291000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.36464788D-02 Quartic linear search produced a step of 0.00055. Iteration 1 RMS(Cart)= 0.00000251 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06483 -0.00000 -0.00000 -0.00000 -0.00000 2.06483 R2 2.88937 0.00000 0.00000 0.00000 0.00000 2.88938 R3 2.06519 -0.00000 0.00000 -0.00000 -0.00000 2.06519 R4 2.06450 -0.00000 -0.00000 -0.00000 -0.00000 2.06450 R5 2.06483 -0.00000 -0.00000 -0.00000 -0.00000 2.06483 R6 2.06519 -0.00000 0.00000 -0.00000 -0.00000 2.06519 R7 2.06450 -0.00000 -0.00000 -0.00000 -0.00000 2.06450 A1 1.94367 -0.00000 0.00000 -0.00001 -0.00001 1.94366 A2 1.87147 0.00023 0.00000 0.00000 0.00000 1.87147 A3 1.88155 -0.00023 -0.00000 0.00000 0.00000 1.88155 A4 1.94076 0.00012 0.00000 0.00000 0.00000 1.94077 A5 1.94646 -0.00012 -0.00000 0.00000 0.00000 1.94646 A6 1.87648 0.00000 -0.00000 0.00000 0.00000 1.87648 A7 1.94367 -0.00000 0.00000 -0.00001 -0.00001 1.94366 A8 1.94076 0.00012 0.00000 0.00000 0.00000 1.94076 A9 1.94646 -0.00012 -0.00000 0.00000 0.00000 1.94646 A10 1.87147 0.00023 0.00000 0.00000 0.00000 1.87147 A11 1.88155 -0.00023 -0.00000 0.00000 0.00000 1.88155 A12 1.87648 0.00000 -0.00000 0.00000 0.00000 1.87648 D1 -3.04560 -0.00068 0.00000 0.00000 0.00000 -3.04560 D2 -0.95950 -0.00031 0.00000 -0.00000 0.00000 -0.95950 D3 1.13482 -0.00031 0.00000 0.00000 0.00000 1.13483 D4 -0.95950 -0.00031 0.00000 -0.00000 0.00000 -0.95950 D5 1.12660 0.00006 0.00000 -0.00000 0.00000 1.12660 D6 -3.06226 0.00006 0.00000 0.00000 0.00000 -3.06226 D7 1.13483 -0.00031 0.00000 0.00000 0.00000 1.13483 D8 -3.06226 0.00006 0.00000 0.00000 0.00000 -3.06226 D9 -0.96794 0.00007 0.00000 0.00000 0.00001 -0.96793 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000006 0.001800 YES RMS Displacement 0.000003 0.001200 YES Predicted change in Energy=-2.125423D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0927 -DE/DX = 0.0 ! ! R2 R(2,3) 1.529 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0929 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0925 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0927 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0929 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0925 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.3638 -DE/DX = 0.0 ! ! A2 A(1,2,5) 107.2273 -DE/DX = 0.0002 ! ! A3 A(1,2,6) 107.8048 -DE/DX = -0.0002 ! ! A4 A(3,2,5) 111.1976 -DE/DX = 0.0001 ! ! A5 A(3,2,6) 111.5241 -DE/DX = -0.0001 ! ! A6 A(5,2,6) 107.5146 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.364 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.1974 -DE/DX = 0.0001 ! ! A9 A(2,3,8) 111.5239 -DE/DX = -0.0001 ! ! A10 A(4,3,7) 107.2273 -DE/DX = 0.0002 ! ! A11 A(4,3,8) 107.8049 -DE/DX = -0.0002 ! ! A12 A(7,3,8) 107.5146 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -174.5002 -DE/DX = -0.0007 ! ! D2 D(1,2,3,7) -54.9754 -DE/DX = -0.0003 ! ! D3 D(1,2,3,8) 65.0205 -DE/DX = -0.0003 ! ! D4 D(5,2,3,4) -54.9755 -DE/DX = -0.0003 ! ! D5 D(5,2,3,7) 64.5492 -DE/DX = 0.0001 ! ! D6 D(5,2,3,8) -175.4548 -DE/DX = 0.0001 ! ! D7 D(6,2,3,4) 65.0207 -DE/DX = -0.0003 ! ! D8 D(6,2,3,7) -175.4546 -DE/DX = 0.0001 ! ! D9 D(6,2,3,8) -55.4586 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00085756 RMS(Int)= 0.00126631 Iteration 2 RMS(Cart)= 0.00000104 RMS(Int)= 0.00126631 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126631 Iteration 1 RMS(Cart)= 0.00050510 RMS(Int)= 0.00074587 Iteration 2 RMS(Cart)= 0.00029758 RMS(Int)= 0.00083125 Iteration 3 RMS(Cart)= 0.00017532 RMS(Int)= 0.00094678 Iteration 4 RMS(Cart)= 0.00010329 RMS(Int)= 0.00103013 Iteration 5 RMS(Cart)= 0.00006085 RMS(Int)= 0.00108325 Iteration 6 RMS(Cart)= 0.00003585 RMS(Int)= 0.00111573 Iteration 7 RMS(Cart)= 0.00002112 RMS(Int)= 0.00113523 Iteration 8 RMS(Cart)= 0.00001244 RMS(Int)= 0.00114685 Iteration 9 RMS(Cart)= 0.00000733 RMS(Int)= 0.00115373 Iteration 10 RMS(Cart)= 0.00000432 RMS(Int)= 0.00115780 Iteration 11 RMS(Cart)= 0.00000254 RMS(Int)= 0.00116020 Iteration 12 RMS(Cart)= 0.00000150 RMS(Int)= 0.00116162 Iteration 13 RMS(Cart)= 0.00000088 RMS(Int)= 0.00116245 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.380803 -1.017041 0.992183 2 6 0 0.007883 -0.000564 1.090204 3 6 0 1.427647 0.000566 1.657732 4 1 0 1.776803 1.017041 1.854652 5 1 0 -0.677980 0.543201 1.744599 6 1 0 -0.032476 0.472100 0.106086 7 1 0 1.473428 -0.543201 2.604591 8 1 0 2.135258 -0.472102 0.972604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092662 0.000000 3 C 2.179213 1.528993 0.000000 4 H 3.088139 2.179215 1.092662 0.000000 5 H 1.757498 1.092850 2.176158 2.502517 0.000000 6 H 1.767496 1.092487 2.182180 2.574477 1.762514 7 H 2.502511 2.176154 1.092850 1.757499 2.558987 8 H 2.574471 2.182178 1.092487 1.767497 3.088870 6 7 8 6 H 0.000000 7 H 3.088869 0.000000 8 H 2.518221 1.762514 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7114678 19.9534648 19.9505588 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.2025883222 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000577 -0.000054 -0.001444 Rot= 1.000000 0.000004 -0.000000 -0.000011 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8582760999 A.U. after 6 cycles NFock= 6 Conv=0.29D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000445297 -0.000061018 -0.001118755 2 6 -0.000470994 0.000091543 0.001164387 3 6 -0.000461340 -0.000091530 0.001168130 4 1 0.000448644 0.000061023 -0.001117565 5 1 -0.000005894 0.000171373 -0.000038605 6 1 0.000022954 -0.000168921 -0.000010237 7 1 0.000030982 -0.000171364 -0.000023980 8 1 -0.000009650 0.000168895 -0.000023374 ------------------------------------------------------------------- Cartesian Forces: Max 0.001168130 RMS 0.000508243 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000973084 RMS 0.000292163 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 373 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01365 0.05319 0.05359 0.05411 0.15971 Eigenvalues --- 0.16000 0.16000 0.16000 0.16065 0.16540 Eigenvalues --- 0.28298 0.34631 0.34636 0.34636 0.34636 Eigenvalues --- 0.34640 0.354291000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.92924717D-06 EMin= 1.36457700D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00283917 RMS(Int)= 0.00000643 Iteration 2 RMS(Cart)= 0.00000579 RMS(Int)= 0.00000124 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000124 Iteration 1 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06483 -0.00000 0.00000 -0.00001 -0.00001 2.06482 R2 2.88938 0.00001 0.00000 0.00008 0.00008 2.88946 R3 2.06519 0.00007 0.00000 0.00002 0.00002 2.06521 R4 2.06450 -0.00006 0.00000 -0.00004 -0.00004 2.06447 R5 2.06483 -0.00000 0.00000 -0.00001 -0.00001 2.06482 R6 2.06519 0.00007 0.00000 0.00002 0.00002 2.06521 R7 2.06450 -0.00006 0.00000 -0.00004 -0.00004 2.06446 A1 1.94367 0.00000 0.00000 0.00003 0.00002 1.94370 A2 1.86852 0.00037 0.00000 0.00248 0.00248 1.87099 A3 1.88445 -0.00036 0.00000 -0.00248 -0.00248 1.88197 A4 1.93920 0.00018 0.00000 0.00133 0.00133 1.94054 A5 1.94802 -0.00018 0.00000 -0.00129 -0.00129 1.94674 A6 1.87648 -0.00000 0.00000 -0.00003 -0.00003 1.87645 A7 1.94368 0.00000 0.00000 0.00003 0.00002 1.94370 A8 1.93920 0.00018 0.00000 0.00133 0.00133 1.94053 A9 1.94802 -0.00018 0.00000 -0.00129 -0.00129 1.94673 A10 1.86852 0.00037 0.00000 0.00248 0.00248 1.87100 A11 1.88445 -0.00036 0.00000 -0.00248 -0.00248 1.88197 A12 1.87648 -0.00000 0.00000 -0.00003 -0.00003 1.87645 D1 -3.03688 -0.00097 0.00000 0.00000 0.00000 -3.03688 D2 -0.95554 -0.00039 0.00000 0.00403 0.00403 -0.95151 D3 1.13877 -0.00039 0.00000 0.00404 0.00404 1.14280 D4 -0.95554 -0.00039 0.00000 0.00403 0.00403 -0.95151 D5 1.12579 0.00020 0.00000 0.00806 0.00807 1.13386 D6 -3.06308 0.00020 0.00000 0.00807 0.00807 -3.05501 D7 1.13877 -0.00039 0.00000 0.00404 0.00404 1.14281 D8 -3.06308 0.00020 0.00000 0.00807 0.00807 -3.05501 D9 -0.96877 0.00020 0.00000 0.00807 0.00807 -0.96070 Item Value Threshold Converged? Maximum Force 0.000114 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.006302 0.001800 NO RMS Displacement 0.002839 0.001200 NO Predicted change in Energy=-2.460675D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.381358 -1.016961 0.993302 2 6 0 0.007402 -0.000521 1.091352 3 6 0 1.427204 0.000523 1.658895 4 1 0 1.776434 1.016962 1.855845 5 1 0 -0.678723 0.546462 1.742806 6 1 0 -0.030840 0.468766 0.105555 7 1 0 1.475203 -0.546462 2.603804 8 1 0 2.134438 -0.468767 0.971092 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092657 0.000000 3 C 2.179263 1.529034 0.000000 4 H 3.088185 2.179265 1.092657 0.000000 5 H 1.759112 1.092863 2.177158 2.502387 0.000000 6 H 1.765883 1.092468 2.181286 2.574931 1.762492 7 H 2.502380 2.177155 1.092863 1.759113 2.564215 8 H 2.574925 2.181284 1.092468 1.765884 3.088706 6 7 8 6 H 0.000000 7 H 3.088705 0.000000 8 H 2.513274 1.762491 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7127881 19.9520001 19.9499846 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.2020521297 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000485 0.000040 0.001213 Rot= 1.000000 -0.000003 -0.000000 0.000008 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8582785622 A.U. after 5 cycles NFock= 5 Conv=0.48D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000348393 -0.000049207 -0.000869658 2 6 -0.000349826 0.000075899 0.000869369 3 6 -0.000345818 -0.000075897 0.000870893 4 1 0.000347134 0.000049208 -0.000870304 5 1 0.000000198 -0.000000007 -0.000000094 6 1 0.000000021 -0.000000390 0.000000132 7 1 0.000000046 0.000000013 -0.000000277 8 1 -0.000000147 0.000000381 -0.000000062 ------------------------------------------------------------------- Cartesian Forces: Max 0.000870893 RMS 0.000383417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000741236 RMS 0.000218543 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 373 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.46D-06 DEPred=-2.46D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.89D-02 DXNew= 5.0454D-01 5.6686D-02 Trust test= 1.00D+00 RLast= 1.89D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01364 0.05333 0.05358 0.05397 0.15970 Eigenvalues --- 0.16000 0.16000 0.16000 0.16065 0.16540 Eigenvalues --- 0.28298 0.34631 0.34636 0.34636 0.34636 Eigenvalues --- 0.34640 0.354291000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.36360459D-02 Quartic linear search produced a step of 0.00055. Iteration 1 RMS(Cart)= 0.00000264 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06482 -0.00000 -0.00000 -0.00000 -0.00000 2.06482 R2 2.88946 0.00000 0.00000 0.00000 0.00000 2.88946 R3 2.06521 -0.00000 0.00000 -0.00000 -0.00000 2.06521 R4 2.06447 -0.00000 -0.00000 -0.00000 -0.00000 2.06446 R5 2.06482 -0.00000 -0.00000 -0.00000 -0.00000 2.06482 R6 2.06521 -0.00000 0.00000 -0.00000 -0.00000 2.06521 R7 2.06446 -0.00000 -0.00000 -0.00000 -0.00000 2.06446 A1 1.94370 -0.00000 0.00000 -0.00001 -0.00001 1.94369 A2 1.87099 0.00025 0.00000 0.00000 0.00000 1.87100 A3 1.88197 -0.00025 -0.00000 0.00000 0.00000 1.88197 A4 1.94054 0.00013 0.00000 0.00000 0.00000 1.94054 A5 1.94674 -0.00013 -0.00000 0.00000 0.00000 1.94674 A6 1.87645 0.00000 -0.00000 0.00000 0.00000 1.87645 A7 1.94370 -0.00000 0.00000 -0.00001 -0.00001 1.94369 A8 1.94053 0.00013 0.00000 0.00000 0.00000 1.94053 A9 1.94673 -0.00013 -0.00000 0.00000 0.00000 1.94673 A10 1.87100 0.00025 0.00000 0.00000 0.00000 1.87100 A11 1.88197 -0.00025 -0.00000 0.00000 0.00000 1.88197 A12 1.87645 0.00000 -0.00000 0.00000 0.00000 1.87645 D1 -3.03688 -0.00074 0.00000 0.00000 0.00000 -3.03687 D2 -0.95151 -0.00034 0.00000 -0.00000 0.00000 -0.95151 D3 1.14280 -0.00033 0.00000 0.00000 0.00001 1.14281 D4 -0.95151 -0.00034 0.00000 -0.00000 0.00000 -0.95151 D5 1.13386 0.00007 0.00000 -0.00000 0.00000 1.13386 D6 -3.05501 0.00007 0.00000 0.00000 0.00000 -3.05501 D7 1.14281 -0.00033 0.00000 0.00000 0.00001 1.14281 D8 -3.05501 0.00007 0.00000 0.00000 0.00000 -3.05500 D9 -0.96070 0.00007 0.00000 0.00000 0.00001 -0.96069 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000006 0.001800 YES RMS Displacement 0.000003 0.001200 YES Predicted change in Energy=-2.314851D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0927 -DE/DX = 0.0 ! ! R2 R(2,3) 1.529 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0929 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0925 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0927 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0929 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0925 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.3656 -DE/DX = 0.0 ! ! A2 A(1,2,5) 107.2001 -DE/DX = 0.0003 ! ! A3 A(1,2,6) 107.8288 -DE/DX = -0.0002 ! ! A4 A(3,2,5) 111.1845 -DE/DX = 0.0001 ! ! A5 A(3,2,6) 111.5397 -DE/DX = -0.0001 ! ! A6 A(5,2,6) 107.5127 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.3658 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.1842 -DE/DX = 0.0001 ! ! A9 A(2,3,8) 111.5395 -DE/DX = -0.0001 ! ! A10 A(4,3,7) 107.2002 -DE/DX = 0.0003 ! ! A11 A(4,3,8) 107.829 -DE/DX = -0.0002 ! ! A12 A(7,3,8) 107.5127 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -174.0002 -DE/DX = -0.0007 ! ! D2 D(1,2,3,7) -54.5174 -DE/DX = -0.0003 ! ! D3 D(1,2,3,8) 65.4779 -DE/DX = -0.0003 ! ! D4 D(5,2,3,4) -54.5174 -DE/DX = -0.0003 ! ! D5 D(5,2,3,7) 64.9654 -DE/DX = 0.0001 ! ! D6 D(5,2,3,8) -175.0394 -DE/DX = 0.0001 ! ! D7 D(6,2,3,4) 65.4781 -DE/DX = -0.0003 ! ! D8 D(6,2,3,7) -175.0391 -DE/DX = 0.0001 ! ! D9 D(6,2,3,8) -55.0439 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00085750 RMS(Int)= 0.00126630 Iteration 2 RMS(Cart)= 0.00000104 RMS(Int)= 0.00126630 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126630 Iteration 1 RMS(Cart)= 0.00050506 RMS(Int)= 0.00074585 Iteration 2 RMS(Cart)= 0.00029755 RMS(Int)= 0.00083123 Iteration 3 RMS(Cart)= 0.00017530 RMS(Int)= 0.00094675 Iteration 4 RMS(Cart)= 0.00010327 RMS(Int)= 0.00103010 Iteration 5 RMS(Cart)= 0.00006084 RMS(Int)= 0.00108322 Iteration 6 RMS(Cart)= 0.00003584 RMS(Int)= 0.00111569 Iteration 7 RMS(Cart)= 0.00002112 RMS(Int)= 0.00113519 Iteration 8 RMS(Cart)= 0.00001244 RMS(Int)= 0.00114680 Iteration 9 RMS(Cart)= 0.00000733 RMS(Int)= 0.00115369 Iteration 10 RMS(Cart)= 0.00000432 RMS(Int)= 0.00115775 Iteration 11 RMS(Cart)= 0.00000254 RMS(Int)= 0.00116016 Iteration 12 RMS(Cart)= 0.00000150 RMS(Int)= 0.00116157 Iteration 13 RMS(Cart)= 0.00000088 RMS(Int)= 0.00116241 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.382385 -1.016811 0.996069 2 6 0 0.007951 -0.000583 1.089976 3 6 0 1.427755 0.000585 1.657521 4 1 0 1.775271 1.016812 1.858559 5 1 0 -0.677011 0.546355 1.742691 6 1 0 -0.032077 0.468756 0.104276 7 1 0 1.474042 -0.546354 2.602541 8 1 0 2.136216 -0.468757 0.971018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092657 0.000000 3 C 2.179271 1.529036 0.000000 4 H 3.087878 2.179273 1.092657 0.000000 5 H 1.757195 1.092863 2.176042 2.499688 0.000000 6 H 1.767744 1.092468 2.182398 2.577669 1.762488 7 H 2.499681 2.176038 1.092863 1.757196 2.561325 8 H 2.577663 2.182396 1.092468 1.767746 3.088718 6 7 8 6 H 0.000000 7 H 3.088717 0.000000 8 H 2.516280 1.762488 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7137426 19.9525992 19.9492694 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.2020785585 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000577 -0.000058 -0.001443 Rot= 1.000000 0.000005 -0.000000 -0.000012 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8582597203 A.U. after 6 cycles NFock= 6 Conv=0.29D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000473366 -0.000070446 -0.001189429 2 6 -0.000499674 0.000105854 0.001234923 3 6 -0.000489186 -0.000105843 0.001238999 4 1 0.000477020 0.000070451 -0.001188094 5 1 -0.000005757 0.000171435 -0.000039367 6 1 0.000022666 -0.000168854 -0.000009648 7 1 0.000031409 -0.000171441 -0.000024633 8 1 -0.000009844 0.000168843 -0.000022752 ------------------------------------------------------------------- Cartesian Forces: Max 0.001238999 RMS 0.000539274 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001033511 RMS 0.000309677 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 374 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01364 0.05316 0.05358 0.05413 0.15971 Eigenvalues --- 0.16000 0.16000 0.16000 0.16065 0.16540 Eigenvalues --- 0.28298 0.34631 0.34636 0.34636 0.34636 Eigenvalues --- 0.34640 0.354291000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.93767589D-06 EMin= 1.36352840D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00284267 RMS(Int)= 0.00000645 Iteration 2 RMS(Cart)= 0.00000580 RMS(Int)= 0.00000125 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000125 Iteration 1 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06482 -0.00000 0.00000 -0.00001 -0.00001 2.06481 R2 2.88946 0.00001 0.00000 0.00009 0.00009 2.88955 R3 2.06521 0.00007 0.00000 0.00002 0.00002 2.06524 R4 2.06447 -0.00006 0.00000 -0.00004 -0.00004 2.06443 R5 2.06482 -0.00000 0.00000 -0.00001 -0.00001 2.06481 R6 2.06521 0.00007 0.00000 0.00002 0.00002 2.06524 R7 2.06446 -0.00006 0.00000 -0.00004 -0.00004 2.06443 A1 1.94371 0.00000 0.00000 0.00003 0.00003 1.94373 A2 1.86804 0.00039 0.00000 0.00248 0.00248 1.87052 A3 1.88486 -0.00038 0.00000 -0.00248 -0.00248 1.88238 A4 1.93897 0.00020 0.00000 0.00134 0.00134 1.94031 A5 1.94829 -0.00019 0.00000 -0.00129 -0.00129 1.94701 A6 1.87645 -0.00000 0.00000 -0.00003 -0.00003 1.87642 A7 1.94371 0.00000 0.00000 0.00003 0.00003 1.94373 A8 1.93897 0.00020 0.00000 0.00134 0.00134 1.94031 A9 1.94829 -0.00019 0.00000 -0.00129 -0.00129 1.94700 A10 1.86804 0.00039 0.00000 0.00248 0.00248 1.87052 A11 1.88487 -0.00038 0.00000 -0.00248 -0.00248 1.88238 A12 1.87645 -0.00000 0.00000 -0.00003 -0.00003 1.87642 D1 -3.02815 -0.00103 0.00000 0.00000 0.00000 -3.02815 D2 -0.94755 -0.00041 0.00000 0.00404 0.00404 -0.94351 D3 1.14675 -0.00041 0.00000 0.00404 0.00404 1.15079 D4 -0.94755 -0.00041 0.00000 0.00404 0.00404 -0.94351 D5 1.13306 0.00021 0.00000 0.00807 0.00808 1.14113 D6 -3.05583 0.00021 0.00000 0.00808 0.00808 -3.04775 D7 1.14675 -0.00041 0.00000 0.00404 0.00404 1.15079 D8 -3.05583 0.00021 0.00000 0.00808 0.00808 -3.04775 D9 -0.96153 0.00021 0.00000 0.00808 0.00808 -0.95345 Item Value Threshold Converged? Maximum Force 0.000114 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.006314 0.001800 NO RMS Displacement 0.002843 0.001200 NO Predicted change in Energy=-2.464567D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.382949 -1.016725 0.997186 2 6 0 0.007467 -0.000537 1.091125 3 6 0 1.427314 0.000539 1.658686 4 1 0 1.774909 1.016726 1.859756 5 1 0 -0.677752 0.549616 1.740883 6 1 0 -0.030445 0.465414 0.103756 7 1 0 1.475825 -0.549616 2.601742 8 1 0 2.135392 -0.465416 0.969517 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092652 0.000000 3 C 2.179325 1.529082 0.000000 4 H 3.087929 2.179328 1.092652 0.000000 5 H 1.758811 1.092876 2.177049 2.499574 0.000000 6 H 1.766129 1.092449 2.181508 2.578136 1.762464 7 H 2.499566 2.177045 1.092875 1.758812 2.566570 8 H 2.578129 2.181505 1.092448 1.766131 3.088539 6 7 8 6 H 0.000000 7 H 3.088538 0.000000 8 H 2.511341 1.762463 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7151966 19.9510023 19.9486422 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.2014942509 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000486 0.000044 0.001215 Rot= 1.000000 -0.000004 -0.000000 0.000009 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8582621866 A.U. after 5 cycles NFock= 5 Conv=0.49D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000376525 -0.000057625 -0.000939876 2 6 -0.000377992 0.000088773 0.000939571 3 6 -0.000373806 -0.000088771 0.000941168 4 1 0.000375150 0.000057625 -0.000940547 5 1 0.000000211 -0.000000016 -0.000000073 6 1 0.000000044 -0.000000403 0.000000124 7 1 0.000000022 0.000000008 -0.000000278 8 1 -0.000000155 0.000000410 -0.000000089 ------------------------------------------------------------------- Cartesian Forces: Max 0.000941168 RMS 0.000414533 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000801271 RMS 0.000236240 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 374 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.47D-06 DEPred=-2.46D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.89D-02 DXNew= 5.0454D-01 5.6756D-02 Trust test= 1.00D+00 RLast= 1.89D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01362 0.05330 0.05358 0.05399 0.15970 Eigenvalues --- 0.16000 0.16000 0.16000 0.16065 0.16540 Eigenvalues --- 0.28298 0.34631 0.34636 0.34636 0.34636 Eigenvalues --- 0.34640 0.354291000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.36247388D-02 Quartic linear search produced a step of 0.00055. Iteration 1 RMS(Cart)= 0.00000279 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06481 -0.00000 -0.00000 -0.00000 -0.00000 2.06481 R2 2.88955 0.00000 0.00000 0.00000 0.00000 2.88955 R3 2.06524 -0.00000 0.00000 -0.00000 -0.00000 2.06524 R4 2.06443 -0.00000 -0.00000 -0.00000 -0.00000 2.06443 R5 2.06481 -0.00000 -0.00000 -0.00000 -0.00000 2.06481 R6 2.06524 -0.00000 0.00000 -0.00000 -0.00000 2.06523 R7 2.06443 -0.00000 -0.00000 -0.00000 -0.00000 2.06443 A1 1.94373 -0.00000 0.00000 -0.00001 -0.00001 1.94372 A2 1.87052 0.00027 0.00000 0.00000 0.00000 1.87052 A3 1.88238 -0.00027 -0.00000 0.00000 0.00000 1.88238 A4 1.94031 0.00014 0.00000 0.00000 0.00000 1.94031 A5 1.94701 -0.00014 -0.00000 0.00000 0.00000 1.94701 A6 1.87642 0.00000 -0.00000 0.00000 0.00000 1.87642 A7 1.94373 -0.00000 0.00000 -0.00001 -0.00001 1.94373 A8 1.94031 0.00014 0.00000 0.00000 0.00000 1.94031 A9 1.94700 -0.00014 -0.00000 0.00000 0.00000 1.94701 A10 1.87052 0.00027 0.00000 0.00000 0.00000 1.87052 A11 1.88238 -0.00027 -0.00000 0.00000 0.00000 1.88239 A12 1.87642 0.00000 -0.00000 0.00000 0.00000 1.87642 D1 -3.02815 -0.00080 0.00000 0.00000 0.00000 -3.02815 D2 -0.94351 -0.00036 0.00000 -0.00000 0.00000 -0.94351 D3 1.15079 -0.00036 0.00000 0.00000 0.00001 1.15080 D4 -0.94351 -0.00036 0.00000 -0.00000 0.00000 -0.94351 D5 1.14113 0.00007 0.00000 -0.00000 -0.00000 1.14113 D6 -3.04775 0.00008 0.00000 0.00000 0.00000 -3.04775 D7 1.15079 -0.00036 0.00000 0.00000 0.00001 1.15080 D8 -3.04775 0.00008 0.00000 0.00000 0.00000 -3.04774 D9 -0.95345 0.00008 0.00000 0.00000 0.00001 -0.95344 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000007 0.001800 YES RMS Displacement 0.000003 0.001200 YES Predicted change in Energy=-2.503070D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0927 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5291 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0929 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0924 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0927 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0929 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0924 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.3676 -DE/DX = 0.0 ! ! A2 A(1,2,5) 107.1729 -DE/DX = 0.0003 ! ! A3 A(1,2,6) 107.8525 -DE/DX = -0.0003 ! ! A4 A(3,2,5) 111.1716 -DE/DX = 0.0001 ! ! A5 A(3,2,6) 111.5553 -DE/DX = -0.0001 ! ! A6 A(5,2,6) 107.5107 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.3678 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.1713 -DE/DX = 0.0001 ! ! A9 A(2,3,8) 111.5552 -DE/DX = -0.0001 ! ! A10 A(4,3,7) 107.173 -DE/DX = 0.0003 ! ! A11 A(4,3,8) 107.8527 -DE/DX = -0.0003 ! ! A12 A(7,3,8) 107.5107 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -173.5002 -DE/DX = -0.0008 ! ! D2 D(1,2,3,7) -54.059 -DE/DX = -0.0004 ! ! D3 D(1,2,3,8) 65.9355 -DE/DX = -0.0004 ! ! D4 D(5,2,3,4) -54.0591 -DE/DX = -0.0004 ! ! D5 D(5,2,3,7) 65.3821 -DE/DX = 0.0001 ! ! D6 D(5,2,3,8) -174.6234 -DE/DX = 0.0001 ! ! D7 D(6,2,3,4) 65.9357 -DE/DX = -0.0004 ! ! D8 D(6,2,3,7) -174.6231 -DE/DX = 0.0001 ! ! D9 D(6,2,3,8) -54.6286 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00085743 RMS(Int)= 0.00126629 Iteration 2 RMS(Cart)= 0.00000104 RMS(Int)= 0.00126629 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126629 Iteration 1 RMS(Cart)= 0.00050500 RMS(Int)= 0.00074583 Iteration 2 RMS(Cart)= 0.00029751 RMS(Int)= 0.00083121 Iteration 3 RMS(Cart)= 0.00017527 RMS(Int)= 0.00094672 Iteration 4 RMS(Cart)= 0.00010326 RMS(Int)= 0.00103007 Iteration 5 RMS(Cart)= 0.00006083 RMS(Int)= 0.00108318 Iteration 6 RMS(Cart)= 0.00003584 RMS(Int)= 0.00111565 Iteration 7 RMS(Cart)= 0.00002111 RMS(Int)= 0.00113515 Iteration 8 RMS(Cart)= 0.00001244 RMS(Int)= 0.00114676 Iteration 9 RMS(Cart)= 0.00000733 RMS(Int)= 0.00115364 Iteration 10 RMS(Cart)= 0.00000432 RMS(Int)= 0.00115771 Iteration 11 RMS(Cart)= 0.00000254 RMS(Int)= 0.00116011 Iteration 12 RMS(Cart)= 0.00000150 RMS(Int)= 0.00116152 Iteration 13 RMS(Cart)= 0.00000088 RMS(Int)= 0.00116236 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.383971 -1.016563 0.999955 2 6 0 0.008016 -0.000604 1.089750 3 6 0 1.427864 0.000606 1.657312 4 1 0 1.773741 1.016564 1.862467 5 1 0 -0.676044 0.549503 1.740766 6 1 0 -0.031684 0.465399 0.102477 7 1 0 1.474668 -0.549503 2.600480 8 1 0 2.137172 -0.465401 0.969444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092653 0.000000 3 C 2.179334 1.529084 0.000000 4 H 3.087596 2.179336 1.092652 0.000000 5 H 1.756892 1.092876 2.175932 2.496878 0.000000 6 H 1.767989 1.092449 2.182619 2.580873 1.762460 7 H 2.496870 2.175928 1.092875 1.756893 2.563685 8 H 2.580867 2.182617 1.092448 1.767991 3.088551 6 7 8 6 H 0.000000 7 H 3.088550 0.000000 8 H 2.514351 1.762459 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7162040 19.9516546 19.9478749 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.2015247798 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000577 -0.000063 -0.001443 Rot= 1.000000 0.000005 -0.000000 -0.000013 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8582420703 A.U. after 6 cycles NFock= 6 Conv=0.29D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000501234 -0.000080509 -0.001259593 2 6 -0.000528153 0.000121138 0.001304959 3 6 -0.000516832 -0.000121128 0.001309369 4 1 0.000505189 0.000080514 -0.001258116 5 1 -0.000005621 0.000171496 -0.000040134 6 1 0.000022384 -0.000168787 -0.000009059 7 1 0.000031841 -0.000171516 -0.000025289 8 1 -0.000010042 0.000168792 -0.000022135 ------------------------------------------------------------------- Cartesian Forces: Max 0.001309369 RMS 0.000570157 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001093558 RMS 0.000327113 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 375 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01362 0.05313 0.05358 0.05416 0.15971 Eigenvalues --- 0.16000 0.16000 0.16000 0.16065 0.16540 Eigenvalues --- 0.28298 0.34631 0.34636 0.34636 0.34636 Eigenvalues --- 0.34640 0.354291000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.94676972D-06 EMin= 1.36239241D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00284644 RMS(Int)= 0.00000647 Iteration 2 RMS(Cart)= 0.00000582 RMS(Int)= 0.00000125 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000125 Iteration 1 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06481 -0.00000 0.00000 -0.00001 -0.00001 2.06480 R2 2.88955 0.00001 0.00000 0.00009 0.00009 2.88964 R3 2.06524 0.00007 0.00000 0.00002 0.00002 2.06526 R4 2.06443 -0.00006 0.00000 -0.00004 -0.00004 2.06439 R5 2.06481 -0.00000 0.00000 -0.00001 -0.00001 2.06480 R6 2.06523 0.00007 0.00000 0.00002 0.00002 2.06526 R7 2.06443 -0.00006 0.00000 -0.00004 -0.00004 2.06439 A1 1.94374 0.00000 0.00000 0.00003 0.00003 1.94377 A2 1.86756 0.00041 0.00000 0.00249 0.00248 1.87005 A3 1.88528 -0.00040 0.00000 -0.00248 -0.00249 1.88279 A4 1.93875 0.00021 0.00000 0.00134 0.00134 1.94009 A5 1.94857 -0.00020 0.00000 -0.00129 -0.00129 1.94728 A6 1.87641 -0.00000 0.00000 -0.00003 -0.00003 1.87638 A7 1.94374 0.00000 0.00000 0.00003 0.00003 1.94377 A8 1.93874 0.00021 0.00000 0.00134 0.00134 1.94008 A9 1.94856 -0.00020 0.00000 -0.00129 -0.00129 1.94728 A10 1.86757 0.00041 0.00000 0.00249 0.00248 1.87005 A11 1.88528 -0.00040 0.00000 -0.00248 -0.00248 1.88279 A12 1.87641 -0.00000 0.00000 -0.00003 -0.00003 1.87638 D1 -3.01942 -0.00109 0.00000 0.00000 0.00000 -3.01942 D2 -0.93955 -0.00044 0.00000 0.00404 0.00404 -0.93550 D3 1.15474 -0.00044 0.00000 0.00405 0.00405 1.15878 D4 -0.93955 -0.00044 0.00000 0.00404 0.00404 -0.93550 D5 1.14033 0.00021 0.00000 0.00809 0.00809 1.14842 D6 -3.04857 0.00021 0.00000 0.00809 0.00809 -3.04048 D7 1.15474 -0.00044 0.00000 0.00405 0.00405 1.15879 D8 -3.04857 0.00021 0.00000 0.00809 0.00809 -3.04048 D9 -0.95429 0.00021 0.00000 0.00809 0.00809 -0.94619 Item Value Threshold Converged? Maximum Force 0.000114 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.006327 0.001800 NO RMS Displacement 0.002846 0.001200 NO Predicted change in Energy=-2.468793D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.384543 -1.016470 1.001070 2 6 0 0.007530 -0.000554 1.090899 3 6 0 1.427424 0.000556 1.658480 4 1 0 1.773387 1.016471 1.863669 5 1 0 -0.676782 0.552764 1.738943 6 1 0 -0.030056 0.462051 0.101968 7 1 0 1.476459 -0.552764 2.599668 8 1 0 2.136343 -0.462053 0.967953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092647 0.000000 3 C 2.179393 1.529133 0.000000 4 H 3.087651 2.179395 1.092647 0.000000 5 H 1.758510 1.092888 2.176945 2.496780 0.000000 6 H 1.766372 1.092429 2.181732 2.581353 1.762433 7 H 2.496772 2.176941 1.092888 1.758511 2.568947 8 H 2.581346 2.181730 1.092429 1.766374 3.088358 6 7 8 6 H 0.000000 7 H 3.088356 0.000000 8 H 2.509419 1.762433 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7177911 19.9499257 19.9471952 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.2008925548 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000486 0.000047 0.001216 Rot= 1.000000 -0.000004 -0.000000 0.000010 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8582445410 A.U. after 5 cycles NFock= 5 Conv=0.50D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000404442 -0.000066672 -0.001009556 2 6 -0.000405943 0.000102603 0.001009235 3 6 -0.000401578 -0.000102602 0.001010904 4 1 0.000402951 0.000066672 -0.001010254 5 1 0.000000225 -0.000000025 -0.000000051 6 1 0.000000068 -0.000000417 0.000000116 7 1 -0.000000001 0.000000004 -0.000000279 8 1 -0.000000163 0.000000438 -0.000000115 ------------------------------------------------------------------- Cartesian Forces: Max 0.001010904 RMS 0.000445451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000860893 RMS 0.000253815 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 375 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.47D-06 DEPred=-2.47D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.89D-02 DXNew= 5.0454D-01 5.6831D-02 Trust test= 1.00D+00 RLast= 1.89D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01361 0.05327 0.05358 0.05401 0.15971 Eigenvalues --- 0.16000 0.16000 0.16000 0.16065 0.16540 Eigenvalues --- 0.28298 0.34631 0.34636 0.34636 0.34636 Eigenvalues --- 0.34640 0.354291000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.36125662D-02 Quartic linear search produced a step of 0.00055. Iteration 1 RMS(Cart)= 0.00000295 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06480 -0.00000 -0.00000 -0.00000 -0.00000 2.06480 R2 2.88964 0.00000 0.00000 0.00000 0.00000 2.88965 R3 2.06526 -0.00000 0.00000 -0.00000 -0.00000 2.06526 R4 2.06439 -0.00000 -0.00000 -0.00000 -0.00000 2.06439 R5 2.06480 -0.00000 -0.00000 -0.00000 -0.00000 2.06480 R6 2.06526 -0.00000 0.00000 -0.00000 -0.00000 2.06526 R7 2.06439 -0.00000 -0.00000 -0.00000 -0.00000 2.06439 A1 1.94377 -0.00000 0.00000 -0.00001 -0.00001 1.94376 A2 1.87005 0.00029 0.00000 0.00000 0.00000 1.87005 A3 1.88279 -0.00029 -0.00000 0.00000 0.00000 1.88279 A4 1.94009 0.00015 0.00000 0.00000 0.00000 1.94009 A5 1.94728 -0.00015 -0.00000 0.00000 0.00000 1.94728 A6 1.87638 0.00000 -0.00000 0.00000 0.00000 1.87638 A7 1.94377 -0.00000 0.00000 -0.00001 -0.00001 1.94376 A8 1.94008 0.00015 0.00000 0.00000 0.00000 1.94009 A9 1.94728 -0.00015 -0.00000 0.00000 0.00000 1.94728 A10 1.87005 0.00029 0.00000 0.00000 0.00000 1.87005 A11 1.88279 -0.00029 -0.00000 0.00000 0.00000 1.88279 A12 1.87638 0.00000 -0.00000 0.00000 0.00000 1.87638 D1 -3.01942 -0.00086 0.00000 0.00000 0.00000 -3.01942 D2 -0.93550 -0.00039 0.00000 -0.00000 0.00000 -0.93550 D3 1.15878 -0.00039 0.00000 0.00000 0.00001 1.15879 D4 -0.93550 -0.00039 0.00000 -0.00000 0.00000 -0.93550 D5 1.14842 0.00008 0.00000 -0.00001 -0.00000 1.14842 D6 -3.04048 0.00008 0.00000 0.00000 0.00000 -3.04048 D7 1.15879 -0.00039 0.00000 0.00000 0.00001 1.15879 D8 -3.04048 0.00008 0.00000 0.00000 0.00000 -3.04047 D9 -0.94619 0.00008 0.00000 0.00001 0.00001 -0.94618 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000008 0.001800 YES RMS Displacement 0.000003 0.001200 YES Predicted change in Energy=-2.689968D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0926 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5291 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0929 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0924 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0926 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0929 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0924 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.3697 -DE/DX = 0.0 ! ! A2 A(1,2,5) 107.1458 -DE/DX = 0.0003 ! ! A3 A(1,2,6) 107.8759 -DE/DX = -0.0003 ! ! A4 A(3,2,5) 111.1589 -DE/DX = 0.0002 ! ! A5 A(3,2,6) 111.571 -DE/DX = -0.0002 ! ! A6 A(5,2,6) 107.5085 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.3699 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.1586 -DE/DX = 0.0002 ! ! A9 A(2,3,8) 111.5708 -DE/DX = -0.0002 ! ! A10 A(4,3,7) 107.1459 -DE/DX = 0.0003 ! ! A11 A(4,3,8) 107.8761 -DE/DX = -0.0003 ! ! A12 A(7,3,8) 107.5085 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -173.0002 -DE/DX = -0.0009 ! ! D2 D(1,2,3,7) -53.6003 -DE/DX = -0.0004 ! ! D3 D(1,2,3,8) 66.3934 -DE/DX = -0.0004 ! ! D4 D(5,2,3,4) -53.6004 -DE/DX = -0.0004 ! ! D5 D(5,2,3,7) 65.7996 -DE/DX = 0.0001 ! ! D6 D(5,2,3,8) -174.2068 -DE/DX = 0.0001 ! ! D7 D(6,2,3,4) 66.3936 -DE/DX = -0.0004 ! ! D8 D(6,2,3,7) -174.2065 -DE/DX = 0.0001 ! ! D9 D(6,2,3,8) -54.2129 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00085736 RMS(Int)= 0.00126628 Iteration 2 RMS(Cart)= 0.00000104 RMS(Int)= 0.00126628 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126628 Iteration 1 RMS(Cart)= 0.00050495 RMS(Int)= 0.00074581 Iteration 2 RMS(Cart)= 0.00029747 RMS(Int)= 0.00083118 Iteration 3 RMS(Cart)= 0.00017525 RMS(Int)= 0.00094669 Iteration 4 RMS(Cart)= 0.00010324 RMS(Int)= 0.00103003 Iteration 5 RMS(Cart)= 0.00006082 RMS(Int)= 0.00108314 Iteration 6 RMS(Cart)= 0.00003583 RMS(Int)= 0.00111561 Iteration 7 RMS(Cart)= 0.00002111 RMS(Int)= 0.00113510 Iteration 8 RMS(Cart)= 0.00001244 RMS(Int)= 0.00114671 Iteration 9 RMS(Cart)= 0.00000733 RMS(Int)= 0.00115359 Iteration 10 RMS(Cart)= 0.00000432 RMS(Int)= 0.00115766 Iteration 11 RMS(Cart)= 0.00000254 RMS(Int)= 0.00116006 Iteration 12 RMS(Cart)= 0.00000150 RMS(Int)= 0.00116147 Iteration 13 RMS(Cart)= 0.00000088 RMS(Int)= 0.00116231 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.385559 -1.016296 1.003841 2 6 0 0.008078 -0.000626 1.089525 3 6 0 1.427974 0.000628 1.657106 4 1 0 1.772213 1.016297 1.866376 5 1 0 -0.675077 0.552647 1.738826 6 1 0 -0.031298 0.462032 0.100688 7 1 0 1.475305 -0.552647 2.598408 8 1 0 2.138125 -0.462033 0.967882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092647 0.000000 3 C 2.179402 1.529135 0.000000 4 H 3.087294 2.179404 1.092647 0.000000 5 H 1.756589 1.092888 2.175828 2.494087 0.000000 6 H 1.768230 1.092429 2.182844 2.584090 1.762430 7 H 2.494079 2.175824 1.092887 1.756590 2.566067 8 H 2.584083 2.182841 1.092429 1.768232 3.088371 6 7 8 6 H 0.000000 7 H 3.088370 0.000000 8 H 2.512433 1.762429 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7188509 19.9506313 19.9463760 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.2009271638 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000577 -0.000067 -0.001443 Rot= 1.000000 0.000006 -0.000000 -0.000014 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8582231591 A.U. after 6 cycles NFock= 6 Conv=0.28D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000528885 -0.000091199 -0.001329206 2 6 -0.000556415 0.000137380 0.001374454 3 6 -0.000544263 -0.000137372 0.001379197 4 1 0.000533137 0.000091205 -0.001327592 5 1 -0.000005487 0.000171554 -0.000040908 6 1 0.000022107 -0.000168721 -0.000008472 7 1 0.000032279 -0.000171587 -0.000025949 8 1 -0.000010243 0.000168741 -0.000021523 ------------------------------------------------------------------- Cartesian Forces: Max 0.001379197 RMS 0.000600871 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001153193 RMS 0.000344455 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 376 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01361 0.05310 0.05358 0.05418 0.15972 Eigenvalues --- 0.16000 0.16000 0.16000 0.16065 0.16540 Eigenvalues --- 0.28298 0.34631 0.34636 0.34636 0.34636 Eigenvalues --- 0.34640 0.354291000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.95652789D-06 EMin= 1.36116991D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00285050 RMS(Int)= 0.00000648 Iteration 2 RMS(Cart)= 0.00000584 RMS(Int)= 0.00000125 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000125 Iteration 1 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06480 -0.00000 0.00000 -0.00001 -0.00001 2.06479 R2 2.88965 0.00001 0.00000 0.00010 0.00010 2.88975 R3 2.06526 0.00007 0.00000 0.00002 0.00002 2.06528 R4 2.06439 -0.00006 0.00000 -0.00004 -0.00004 2.06435 R5 2.06480 -0.00000 0.00000 -0.00001 -0.00001 2.06479 R6 2.06526 0.00007 0.00000 0.00002 0.00002 2.06528 R7 2.06439 -0.00006 0.00000 -0.00004 -0.00004 2.06435 A1 1.94378 0.00000 0.00000 0.00003 0.00003 1.94381 A2 1.86709 0.00043 0.00000 0.00249 0.00248 1.86957 A3 1.88568 -0.00042 0.00000 -0.00249 -0.00249 1.88319 A4 1.93853 0.00022 0.00000 0.00135 0.00135 1.93987 A5 1.94884 -0.00021 0.00000 -0.00129 -0.00129 1.94755 A6 1.87637 -0.00000 0.00000 -0.00004 -0.00003 1.87634 A7 1.94378 0.00000 0.00000 0.00003 0.00003 1.94381 A8 1.93852 0.00022 0.00000 0.00135 0.00135 1.93987 A9 1.94884 -0.00021 0.00000 -0.00129 -0.00129 1.94755 A10 1.86709 0.00043 0.00000 0.00249 0.00248 1.86958 A11 1.88569 -0.00042 0.00000 -0.00249 -0.00249 1.88320 A12 1.87637 -0.00000 0.00000 -0.00004 -0.00003 1.87634 D1 -3.01070 -0.00115 0.00000 0.00000 0.00000 -3.01070 D2 -0.93154 -0.00047 0.00000 0.00405 0.00405 -0.92749 D3 1.16273 -0.00047 0.00000 0.00405 0.00405 1.16678 D4 -0.93154 -0.00047 0.00000 0.00405 0.00405 -0.92749 D5 1.14762 0.00022 0.00000 0.00810 0.00810 1.15572 D6 -3.04130 0.00022 0.00000 0.00810 0.00810 -3.03320 D7 1.16273 -0.00047 0.00000 0.00405 0.00405 1.16678 D8 -3.04130 0.00022 0.00000 0.00810 0.00810 -3.03319 D9 -0.94703 0.00022 0.00000 0.00811 0.00810 -0.93893 Item Value Threshold Converged? Maximum Force 0.000114 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.006341 0.001800 NO RMS Displacement 0.002850 0.001200 NO Predicted change in Energy=-2.473354D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.386141 -1.016196 1.004954 2 6 0 0.007590 -0.000572 1.090675 3 6 0 1.427535 0.000574 1.658276 4 1 0 1.771867 1.016197 1.867584 5 1 0 -0.675813 0.555908 1.736988 6 1 0 -0.029674 0.458676 0.100190 7 1 0 1.477105 -0.555908 2.597584 8 1 0 2.137292 -0.458678 0.966402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092641 0.000000 3 C 2.179466 1.529188 0.000000 4 H 3.087353 2.179468 1.092641 0.000000 5 H 1.758208 1.092900 2.176847 2.494005 0.000000 6 H 1.766611 1.092409 2.181960 2.584582 1.762401 7 H 2.493997 2.176843 1.092899 1.758209 2.571345 8 H 2.584574 2.181957 1.092409 1.766612 3.088163 6 7 8 6 H 0.000000 7 H 3.088161 0.000000 8 H 2.507509 1.762400 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7205705 19.9487707 19.9456443 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.2002472371 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000487 0.000051 0.001218 Rot= 1.000000 -0.000004 -0.000000 0.000011 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8582256345 A.U. after 5 cycles NFock= 5 Conv=0.52D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000432129 -0.000076339 -0.001078656 2 6 -0.000433664 0.000117374 0.001078320 3 6 -0.000429118 -0.000117373 0.001080063 4 1 0.000430520 0.000076338 -0.001079384 5 1 0.000000239 -0.000000034 -0.000000030 6 1 0.000000091 -0.000000432 0.000000108 7 1 -0.000000025 -0.000000000 -0.000000280 8 1 -0.000000172 0.000000466 -0.000000141 ------------------------------------------------------------------- Cartesian Forces: Max 0.001080063 RMS 0.000476155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000920073 RMS 0.000271259 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 376 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.48D-06 DEPred=-2.47D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.90D-02 DXNew= 5.0454D-01 5.6912D-02 Trust test= 1.00D+00 RLast= 1.90D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01360 0.05324 0.05358 0.05404 0.15971 Eigenvalues --- 0.16000 0.16000 0.16000 0.16065 0.16541 Eigenvalues --- 0.28297 0.34631 0.34636 0.34636 0.34636 Eigenvalues --- 0.34640 0.354301000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.35995362D-02 Quartic linear search produced a step of 0.00055. Iteration 1 RMS(Cart)= 0.00000312 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06479 -0.00000 -0.00000 -0.00000 -0.00000 2.06479 R2 2.88975 0.00000 0.00000 0.00000 0.00000 2.88975 R3 2.06528 -0.00000 0.00000 -0.00000 -0.00000 2.06528 R4 2.06435 -0.00000 -0.00000 -0.00000 -0.00000 2.06435 R5 2.06479 -0.00000 -0.00000 -0.00000 -0.00000 2.06479 R6 2.06528 -0.00000 0.00000 -0.00000 -0.00000 2.06528 R7 2.06435 -0.00000 -0.00000 -0.00000 -0.00000 2.06435 A1 1.94381 -0.00000 0.00000 -0.00001 -0.00001 1.94380 A2 1.86957 0.00031 0.00000 0.00000 0.00000 1.86958 A3 1.88319 -0.00031 -0.00000 0.00000 0.00000 1.88319 A4 1.93987 0.00017 0.00000 0.00000 0.00000 1.93987 A5 1.94755 -0.00016 -0.00000 0.00000 0.00000 1.94755 A6 1.87634 0.00000 -0.00000 0.00000 0.00000 1.87634 A7 1.94381 -0.00000 0.00000 -0.00001 -0.00001 1.94380 A8 1.93987 0.00017 0.00000 0.00000 0.00000 1.93987 A9 1.94755 -0.00016 -0.00000 0.00000 0.00000 1.94755 A10 1.86958 0.00031 0.00000 0.00000 0.00000 1.86958 A11 1.88320 -0.00031 -0.00000 0.00000 0.00000 1.88320 A12 1.87634 0.00000 -0.00000 0.00000 0.00000 1.87634 D1 -3.01070 -0.00092 0.00000 0.00000 0.00000 -3.01069 D2 -0.92749 -0.00042 0.00000 -0.00000 0.00000 -0.92749 D3 1.16678 -0.00042 0.00000 0.00000 0.00001 1.16679 D4 -0.92749 -0.00042 0.00000 -0.00000 0.00000 -0.92749 D5 1.15572 0.00008 0.00000 -0.00001 -0.00000 1.15572 D6 -3.03320 0.00009 0.00000 0.00000 0.00000 -3.03320 D7 1.16678 -0.00042 0.00000 0.00000 0.00001 1.16679 D8 -3.03319 0.00009 0.00000 0.00000 0.00000 -3.03319 D9 -0.93893 0.00009 0.00000 0.00001 0.00001 -0.93891 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000008 0.001800 YES RMS Displacement 0.000003 0.001200 YES Predicted change in Energy=-2.875433D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0926 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5292 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0929 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0924 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0926 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0929 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0924 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.372 -DE/DX = 0.0 ! ! A2 A(1,2,5) 107.1188 -DE/DX = 0.0003 ! ! A3 A(1,2,6) 107.899 -DE/DX = -0.0003 ! ! A4 A(3,2,5) 111.1465 -DE/DX = 0.0002 ! ! A5 A(3,2,6) 111.5865 -DE/DX = -0.0002 ! ! A6 A(5,2,6) 107.5062 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.3722 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.1462 -DE/DX = 0.0002 ! ! A9 A(2,3,8) 111.5863 -DE/DX = -0.0002 ! ! A10 A(4,3,7) 107.1189 -DE/DX = 0.0003 ! ! A11 A(4,3,8) 107.8992 -DE/DX = -0.0003 ! ! A12 A(7,3,8) 107.5062 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -172.5002 -DE/DX = -0.0009 ! ! D2 D(1,2,3,7) -53.1412 -DE/DX = -0.0004 ! ! D3 D(1,2,3,8) 66.8516 -DE/DX = -0.0004 ! ! D4 D(5,2,3,4) -53.1413 -DE/DX = -0.0004 ! ! D5 D(5,2,3,7) 66.2177 -DE/DX = 0.0001 ! ! D6 D(5,2,3,8) -173.7895 -DE/DX = 0.0001 ! ! D7 D(6,2,3,4) 66.8518 -DE/DX = -0.0004 ! ! D8 D(6,2,3,7) -173.7892 -DE/DX = 0.0001 ! ! D9 D(6,2,3,8) -53.7965 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00085728 RMS(Int)= 0.00126627 Iteration 2 RMS(Cart)= 0.00000104 RMS(Int)= 0.00126627 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126627 Iteration 1 RMS(Cart)= 0.00050489 RMS(Int)= 0.00074578 Iteration 2 RMS(Cart)= 0.00029743 RMS(Int)= 0.00083116 Iteration 3 RMS(Cart)= 0.00017522 RMS(Int)= 0.00094666 Iteration 4 RMS(Cart)= 0.00010322 RMS(Int)= 0.00102999 Iteration 5 RMS(Cart)= 0.00006081 RMS(Int)= 0.00108310 Iteration 6 RMS(Cart)= 0.00003582 RMS(Int)= 0.00111556 Iteration 7 RMS(Cart)= 0.00002110 RMS(Int)= 0.00113505 Iteration 8 RMS(Cart)= 0.00001243 RMS(Int)= 0.00114666 Iteration 9 RMS(Cart)= 0.00000732 RMS(Int)= 0.00115354 Iteration 10 RMS(Cart)= 0.00000431 RMS(Int)= 0.00115760 Iteration 11 RMS(Cart)= 0.00000254 RMS(Int)= 0.00116000 Iteration 12 RMS(Cart)= 0.00000150 RMS(Int)= 0.00116142 Iteration 13 RMS(Cart)= 0.00000088 RMS(Int)= 0.00116225 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.387150 -1.016010 1.007726 2 6 0 0.008138 -0.000649 1.089301 3 6 0 1.428085 0.000652 1.656903 4 1 0 1.770688 1.016011 1.870288 5 1 0 -0.674111 0.555786 1.736869 6 1 0 -0.030919 0.458652 0.098910 7 1 0 1.475954 -0.555786 2.596324 8 1 0 2.139076 -0.458653 0.966332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092642 0.000000 3 C 2.179475 1.529190 0.000000 4 H 3.086971 2.179477 1.092641 0.000000 5 H 1.756286 1.092900 2.175730 2.491315 0.000000 6 H 1.768467 1.092409 2.183071 2.587318 1.762397 7 H 2.491307 2.175725 1.092899 1.756288 2.568470 8 H 2.587311 2.183068 1.092409 1.768469 3.088177 6 7 8 6 H 0.000000 7 H 3.088176 0.000000 8 H 2.510527 1.762396 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7216820 19.9495295 19.9447734 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.2002859017 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000577 -0.000072 -0.001442 Rot= 1.000000 0.000006 -0.000000 -0.000015 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8582029965 A.U. after 6 cycles NFock= 6 Conv=0.28D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000556304 -0.000102506 -0.001398229 2 6 -0.000584443 0.000154567 0.001443368 3 6 -0.000571462 -0.000154560 0.001448443 4 1 0.000560846 0.000102512 -0.001396481 5 1 -0.000005355 0.000171611 -0.000041689 6 1 0.000021835 -0.000168657 -0.000007886 7 1 0.000032723 -0.000171656 -0.000026611 8 1 -0.000010448 0.000168691 -0.000020916 ------------------------------------------------------------------- Cartesian Forces: Max 0.001448443 RMS 0.000631398 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001212386 RMS 0.000361690 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 377 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01360 0.05307 0.05358 0.05420 0.15972 Eigenvalues --- 0.16000 0.16000 0.16000 0.16065 0.16540 Eigenvalues --- 0.28297 0.34631 0.34636 0.34636 0.34636 Eigenvalues --- 0.34640 0.354301000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.96695074D-06 EMin= 1.35986173D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00285484 RMS(Int)= 0.00000650 Iteration 2 RMS(Cart)= 0.00000585 RMS(Int)= 0.00000126 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000126 Iteration 1 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06479 -0.00000 0.00000 -0.00001 -0.00001 2.06478 R2 2.88975 0.00001 0.00000 0.00011 0.00011 2.88986 R3 2.06528 0.00007 0.00000 0.00002 0.00002 2.06530 R4 2.06435 -0.00006 0.00000 -0.00004 -0.00004 2.06432 R5 2.06479 -0.00000 0.00000 -0.00001 -0.00001 2.06478 R6 2.06528 0.00007 0.00000 0.00002 0.00002 2.06530 R7 2.06435 -0.00006 0.00000 -0.00004 -0.00004 2.06432 A1 1.94382 0.00000 0.00000 0.00003 0.00003 1.94385 A2 1.86662 0.00045 0.00000 0.00249 0.00249 1.86910 A3 1.88608 -0.00044 0.00000 -0.00249 -0.00249 1.88359 A4 1.93831 0.00023 0.00000 0.00135 0.00135 1.93966 A5 1.94911 -0.00023 0.00000 -0.00129 -0.00129 1.94782 A6 1.87633 -0.00000 0.00000 -0.00004 -0.00004 1.87629 A7 1.94382 0.00000 0.00000 0.00003 0.00003 1.94385 A8 1.93830 0.00023 0.00000 0.00135 0.00135 1.93965 A9 1.94911 -0.00023 0.00000 -0.00129 -0.00129 1.94782 A10 1.86662 0.00045 0.00000 0.00249 0.00249 1.86911 A11 1.88609 -0.00044 0.00000 -0.00249 -0.00249 1.88359 A12 1.87633 -0.00000 0.00000 -0.00004 -0.00004 1.87629 D1 -3.00197 -0.00121 0.00000 0.00000 0.00000 -3.00197 D2 -0.92353 -0.00049 0.00000 0.00405 0.00406 -0.91947 D3 1.17072 -0.00049 0.00000 0.00406 0.00406 1.17478 D4 -0.92353 -0.00049 0.00000 0.00405 0.00406 -0.91947 D5 1.15492 0.00023 0.00000 0.00811 0.00811 1.16303 D6 -3.03402 0.00023 0.00000 0.00811 0.00811 -3.02590 D7 1.17073 -0.00049 0.00000 0.00406 0.00406 1.17479 D8 -3.03401 0.00023 0.00000 0.00811 0.00811 -3.02590 D9 -0.93976 0.00023 0.00000 0.00812 0.00812 -0.93165 Item Value Threshold Converged? Maximum Force 0.000115 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.006355 0.001800 NO RMS Displacement 0.002855 0.001200 NO Predicted change in Energy=-2.478249D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.387741 -1.015903 1.008837 2 6 0 0.007647 -0.000591 1.090452 3 6 0 1.427647 0.000594 1.658075 4 1 0 1.770350 1.015904 1.871500 5 1 0 -0.674845 0.559048 1.735016 6 1 0 -0.029298 0.455289 0.098422 7 1 0 1.477763 -0.559048 2.595488 8 1 0 2.138238 -0.455291 0.964862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092635 0.000000 3 C 2.179543 1.529247 0.000000 4 H 3.087035 2.179545 1.092635 0.000000 5 H 1.757907 1.092911 2.176756 2.491250 0.000000 6 H 1.766845 1.092390 2.182190 2.587822 1.762366 7 H 2.491241 2.176751 1.092911 1.757908 2.573767 8 H 2.587815 2.182187 1.092389 1.766847 3.087953 6 7 8 6 H 0.000000 7 H 3.087952 0.000000 8 H 2.505610 1.762366 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7235334 19.9475374 19.9439903 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1995585052 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000488 0.000054 0.001220 Rot= 1.000000 -0.000005 -0.000000 0.000011 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8582054770 A.U. after 5 cycles NFock= 5 Conv=0.54D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000459569 -0.000086615 -0.001147136 2 6 -0.000461138 0.000133072 0.001146786 3 6 -0.000456410 -0.000133071 0.001148603 4 1 0.000457841 0.000086613 -0.001147896 5 1 0.000000253 -0.000000042 -0.000000008 6 1 0.000000113 -0.000000448 0.000000099 7 1 -0.000000048 -0.000000003 -0.000000280 8 1 -0.000000180 0.000000494 -0.000000167 ------------------------------------------------------------------- Cartesian Forces: Max 0.001148603 RMS 0.000506631 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000978778 RMS 0.000288562 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 377 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.48D-06 DEPred=-2.48D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.90D-02 DXNew= 5.0454D-01 5.6999D-02 Trust test= 1.00D+00 RLast= 1.90D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01359 0.05321 0.05358 0.05406 0.15971 Eigenvalues --- 0.16000 0.16000 0.16000 0.16065 0.16541 Eigenvalues --- 0.28297 0.34631 0.34636 0.34636 0.34636 Eigenvalues --- 0.34640 0.354301000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.35856555D-02 Quartic linear search produced a step of 0.00055. Iteration 1 RMS(Cart)= 0.00000330 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06478 -0.00000 -0.00000 -0.00000 -0.00000 2.06478 R2 2.88986 0.00000 0.00000 0.00000 0.00000 2.88986 R3 2.06530 -0.00000 0.00000 -0.00000 -0.00000 2.06530 R4 2.06432 -0.00000 -0.00000 -0.00000 -0.00000 2.06432 R5 2.06478 -0.00000 -0.00000 -0.00000 -0.00000 2.06478 R6 2.06530 -0.00000 0.00000 -0.00000 -0.00000 2.06530 R7 2.06432 -0.00000 -0.00000 -0.00000 -0.00000 2.06432 A1 1.94385 -0.00000 0.00000 -0.00001 -0.00001 1.94384 A2 1.86910 0.00033 0.00000 0.00000 0.00000 1.86911 A3 1.88359 -0.00032 -0.00000 0.00000 0.00000 1.88359 A4 1.93966 0.00018 0.00000 0.00000 0.00000 1.93966 A5 1.94782 -0.00017 -0.00000 0.00000 0.00000 1.94782 A6 1.87629 0.00000 -0.00000 0.00000 0.00000 1.87630 A7 1.94385 -0.00000 0.00000 -0.00001 -0.00001 1.94384 A8 1.93965 0.00018 0.00000 0.00000 0.00000 1.93966 A9 1.94782 -0.00017 -0.00000 0.00000 0.00000 1.94782 A10 1.86911 0.00033 0.00000 0.00000 0.00000 1.86911 A11 1.88359 -0.00032 -0.00000 0.00000 0.00000 1.88359 A12 1.87629 0.00000 -0.00000 0.00000 0.00000 1.87630 D1 -3.00197 -0.00098 0.00000 0.00000 0.00000 -3.00197 D2 -0.91947 -0.00044 0.00000 -0.00000 -0.00000 -0.91947 D3 1.17478 -0.00044 0.00000 0.00000 0.00001 1.17479 D4 -0.91947 -0.00044 0.00000 -0.00000 -0.00000 -0.91947 D5 1.16303 0.00009 0.00000 -0.00001 -0.00000 1.16303 D6 -3.02590 0.00009 0.00000 0.00000 0.00000 -3.02590 D7 1.17479 -0.00044 0.00000 0.00000 0.00001 1.17479 D8 -3.02590 0.00009 0.00000 0.00000 0.00000 -3.02589 D9 -0.93165 0.00010 0.00000 0.00001 0.00001 -0.93164 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000009 0.001800 YES RMS Displacement 0.000003 0.001200 YES Predicted change in Energy=-3.059349D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0926 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5292 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0929 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0924 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0926 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0929 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0924 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.3744 -DE/DX = 0.0 ! ! A2 A(1,2,5) 107.0918 -DE/DX = 0.0003 ! ! A3 A(1,2,6) 107.9218 -DE/DX = -0.0003 ! ! A4 A(3,2,5) 111.1343 -DE/DX = 0.0002 ! ! A5 A(3,2,6) 111.6021 -DE/DX = -0.0002 ! ! A6 A(5,2,6) 107.5038 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.3746 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.134 -DE/DX = 0.0002 ! ! A9 A(2,3,8) 111.6019 -DE/DX = -0.0002 ! ! A10 A(4,3,7) 107.0919 -DE/DX = 0.0003 ! ! A11 A(4,3,8) 107.922 -DE/DX = -0.0003 ! ! A12 A(7,3,8) 107.5038 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -172.0002 -DE/DX = -0.001 ! ! D2 D(1,2,3,7) -52.6817 -DE/DX = -0.0004 ! ! D3 D(1,2,3,8) 67.3101 -DE/DX = -0.0004 ! ! D4 D(5,2,3,4) -52.6818 -DE/DX = -0.0004 ! ! D5 D(5,2,3,7) 66.6366 -DE/DX = 0.0001 ! ! D6 D(5,2,3,8) -173.3716 -DE/DX = 0.0001 ! ! D7 D(6,2,3,4) 67.3103 -DE/DX = -0.0004 ! ! D8 D(6,2,3,7) -173.3712 -DE/DX = 0.0001 ! ! D9 D(6,2,3,8) -53.3794 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00085719 RMS(Int)= 0.00126625 Iteration 2 RMS(Cart)= 0.00000104 RMS(Int)= 0.00126625 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126625 Iteration 1 RMS(Cart)= 0.00050483 RMS(Int)= 0.00074576 Iteration 2 RMS(Cart)= 0.00029739 RMS(Int)= 0.00083113 Iteration 3 RMS(Cart)= 0.00017519 RMS(Int)= 0.00094663 Iteration 4 RMS(Cart)= 0.00010320 RMS(Int)= 0.00102995 Iteration 5 RMS(Cart)= 0.00006079 RMS(Int)= 0.00108305 Iteration 6 RMS(Cart)= 0.00003581 RMS(Int)= 0.00111551 Iteration 7 RMS(Cart)= 0.00002110 RMS(Int)= 0.00113500 Iteration 8 RMS(Cart)= 0.00001243 RMS(Int)= 0.00114660 Iteration 9 RMS(Cart)= 0.00000732 RMS(Int)= 0.00115348 Iteration 10 RMS(Cart)= 0.00000431 RMS(Int)= 0.00115755 Iteration 11 RMS(Cart)= 0.00000254 RMS(Int)= 0.00115994 Iteration 12 RMS(Cart)= 0.00000150 RMS(Int)= 0.00116136 Iteration 13 RMS(Cart)= 0.00000088 RMS(Int)= 0.00116219 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.388744 -1.015706 1.011610 2 6 0 0.008196 -0.000674 1.089079 3 6 0 1.428197 0.000676 1.656702 4 1 0 1.769165 1.015707 1.874201 5 1 0 -0.673147 0.558922 1.734895 6 1 0 -0.030545 0.455260 0.097142 7 1 0 1.476616 -0.558922 2.594230 8 1 0 2.140024 -0.455262 0.964793 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092636 0.000000 3 C 2.179553 1.529249 0.000000 4 H 3.086628 2.179555 1.092635 0.000000 5 H 1.755984 1.092911 2.175638 2.488563 0.000000 6 H 1.768700 1.092389 2.183300 2.590559 1.762362 7 H 2.488554 2.175633 1.092910 1.755985 2.570897 8 H 2.590551 2.183298 1.092389 1.768702 3.087969 6 7 8 6 H 0.000000 7 H 3.087968 0.000000 8 H 2.508632 1.762362 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7246960 19.9483493 19.9430677 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1996012003 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000576 -0.000077 -0.001442 Rot= 1.000000 0.000006 -0.000000 -0.000016 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8581815931 A.U. after 6 cycles NFock= 6 Conv=0.28D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000583474 -0.000114418 -0.001466619 2 6 -0.000612223 0.000172682 0.001511662 3 6 -0.000598414 -0.000172678 0.001517068 4 1 0.000588301 0.000114425 -0.001464744 5 1 -0.000005224 0.000171666 -0.000042475 6 1 0.000021567 -0.000168595 -0.000007301 7 1 0.000033173 -0.000171722 -0.000027277 8 1 -0.000010656 0.000168641 -0.000020312 ------------------------------------------------------------------- Cartesian Forces: Max 0.001517068 RMS 0.000661718 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001271105 RMS 0.000378806 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 378 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01358 0.05304 0.05358 0.05422 0.15972 Eigenvalues --- 0.16000 0.16000 0.16000 0.16065 0.16541 Eigenvalues --- 0.28297 0.34631 0.34636 0.34636 0.34636 Eigenvalues --- 0.34640 0.354301000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.97803941D-06 EMin= 1.35846852D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00285946 RMS(Int)= 0.00000653 Iteration 2 RMS(Cart)= 0.00000587 RMS(Int)= 0.00000126 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000126 Iteration 1 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06478 -0.00000 0.00000 -0.00001 -0.00001 2.06477 R2 2.88986 0.00001 0.00000 0.00011 0.00011 2.88998 R3 2.06530 0.00007 0.00000 0.00002 0.00002 2.06532 R4 2.06432 -0.00006 0.00000 -0.00004 -0.00004 2.06428 R5 2.06478 -0.00000 0.00000 -0.00001 -0.00001 2.06477 R6 2.06530 0.00007 0.00000 0.00002 0.00002 2.06532 R7 2.06432 -0.00006 0.00000 -0.00004 -0.00004 2.06428 A1 1.94386 0.00000 0.00000 0.00004 0.00003 1.94389 A2 1.86614 0.00047 0.00000 0.00249 0.00249 1.86864 A3 1.88648 -0.00046 0.00000 -0.00250 -0.00250 1.88398 A4 1.93810 0.00024 0.00000 0.00136 0.00135 1.93945 A5 1.94938 -0.00024 0.00000 -0.00129 -0.00129 1.94809 A6 1.87629 -0.00000 0.00000 -0.00004 -0.00004 1.87625 A7 1.94386 0.00000 0.00000 0.00004 0.00003 1.94390 A8 1.93809 0.00024 0.00000 0.00136 0.00135 1.93945 A9 1.94938 -0.00024 0.00000 -0.00129 -0.00129 1.94809 A10 1.86615 0.00047 0.00000 0.00249 0.00249 1.86864 A11 1.88648 -0.00046 0.00000 -0.00249 -0.00250 1.88399 A12 1.87629 -0.00000 0.00000 -0.00004 -0.00004 1.87625 D1 -2.99324 -0.00127 0.00000 0.00000 0.00000 -2.99324 D2 -0.91551 -0.00052 0.00000 0.00406 0.00406 -0.91144 D3 1.17873 -0.00052 0.00000 0.00407 0.00407 1.18279 D4 -0.91551 -0.00052 0.00000 0.00406 0.00406 -0.91145 D5 1.16223 0.00023 0.00000 0.00812 0.00812 1.17035 D6 -3.02672 0.00023 0.00000 0.00813 0.00813 -3.01860 D7 1.17873 -0.00052 0.00000 0.00407 0.00407 1.18280 D8 -3.02672 0.00023 0.00000 0.00813 0.00813 -3.01859 D9 -0.93249 0.00023 0.00000 0.00813 0.00813 -0.92435 Item Value Threshold Converged? Maximum Force 0.000115 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.006370 0.001800 NO RMS Displacement 0.002859 0.001200 NO Predicted change in Energy=-2.483480D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.389344 -1.015592 1.012720 2 6 0 0.007702 -0.000612 1.090231 3 6 0 1.427760 0.000614 1.657877 4 1 0 1.768835 1.015593 1.875418 5 1 0 -0.673879 0.562184 1.733027 6 1 0 -0.028927 0.451889 0.096666 7 1 0 1.478434 -0.562184 2.593380 8 1 0 2.139180 -0.451891 0.963333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092629 0.000000 3 C 2.179625 1.529309 0.000000 4 H 3.086696 2.179628 1.092628 0.000000 5 H 1.757606 1.092922 2.176670 2.488514 0.000000 6 H 1.767075 1.092370 2.182422 2.591075 1.762330 7 H 2.488505 2.176665 1.092922 1.757607 2.576211 8 H 2.591067 2.182419 1.092369 1.767077 3.087730 6 7 8 6 H 0.000000 7 H 3.087729 0.000000 8 H 2.503722 1.762329 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7266784 19.9462262 19.9422339 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1988265836 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000488 0.000058 0.001222 Rot= 1.000000 -0.000005 -0.000000 0.000012 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8581840790 A.U. after 5 cycles NFock= 5 Conv=0.56D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000486747 -0.000097489 -0.001214956 2 6 -0.000488350 0.000149678 0.001214593 3 6 -0.000483437 -0.000149677 0.001216484 4 1 0.000484898 0.000097486 -0.001215752 5 1 0.000000267 -0.000000049 0.000000013 6 1 0.000000135 -0.000000464 0.000000090 7 1 -0.000000070 -0.000000005 -0.000000280 8 1 -0.000000189 0.000000521 -0.000000193 ------------------------------------------------------------------- Cartesian Forces: Max 0.001216484 RMS 0.000536862 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001036978 RMS 0.000305715 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 378 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.49D-06 DEPred=-2.48D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.90D-02 DXNew= 5.0454D-01 5.7091D-02 Trust test= 1.00D+00 RLast= 1.90D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01357 0.05318 0.05357 0.05408 0.15971 Eigenvalues --- 0.16000 0.16000 0.16000 0.16065 0.16541 Eigenvalues --- 0.28296 0.34631 0.34636 0.34636 0.34636 Eigenvalues --- 0.34640 0.354301000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.35709328D-02 Quartic linear search produced a step of 0.00056. Iteration 1 RMS(Cart)= 0.00000349 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06477 -0.00000 -0.00000 -0.00000 -0.00000 2.06477 R2 2.88998 0.00000 0.00000 0.00000 0.00000 2.88998 R3 2.06532 -0.00000 0.00000 -0.00000 -0.00000 2.06532 R4 2.06428 -0.00000 -0.00000 -0.00000 -0.00000 2.06428 R5 2.06477 -0.00000 -0.00000 -0.00000 -0.00000 2.06477 R6 2.06532 -0.00000 0.00000 -0.00000 -0.00000 2.06532 R7 2.06428 -0.00000 -0.00000 -0.00000 -0.00000 2.06428 A1 1.94389 -0.00000 0.00000 -0.00001 -0.00001 1.94389 A2 1.86864 0.00035 0.00000 0.00000 0.00000 1.86864 A3 1.88398 -0.00034 -0.00000 0.00000 0.00000 1.88398 A4 1.93945 0.00019 0.00000 0.00000 0.00000 1.93945 A5 1.94809 -0.00019 -0.00000 0.00000 0.00000 1.94809 A6 1.87625 0.00000 -0.00000 0.00000 0.00000 1.87625 A7 1.94390 -0.00000 0.00000 -0.00001 -0.00001 1.94389 A8 1.93945 0.00019 0.00000 0.00000 0.00000 1.93945 A9 1.94809 -0.00019 -0.00000 0.00000 0.00000 1.94809 A10 1.86864 0.00035 0.00000 0.00000 0.00000 1.86864 A11 1.88399 -0.00034 -0.00000 0.00000 0.00000 1.88399 A12 1.87625 0.00000 -0.00000 0.00000 0.00000 1.87625 D1 -2.99324 -0.00104 0.00000 0.00000 0.00000 -2.99324 D2 -0.91144 -0.00047 0.00000 -0.00000 -0.00000 -0.91144 D3 1.18279 -0.00047 0.00000 0.00000 0.00001 1.18280 D4 -0.91145 -0.00047 0.00000 -0.00000 -0.00000 -0.91145 D5 1.17035 0.00009 0.00000 -0.00001 -0.00000 1.17035 D6 -3.01860 0.00010 0.00000 0.00000 0.00000 -3.01859 D7 1.18280 -0.00047 0.00000 0.00000 0.00001 1.18280 D8 -3.01859 0.00010 0.00000 0.00000 0.00000 -3.01859 D9 -0.92435 0.00010 0.00000 0.00001 0.00001 -0.92434 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000010 0.001800 YES RMS Displacement 0.000004 0.001200 YES Predicted change in Energy=-3.241607D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0926 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5293 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0929 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0924 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0926 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0929 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0924 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.377 -DE/DX = 0.0 ! ! A2 A(1,2,5) 107.0649 -DE/DX = 0.0004 ! ! A3 A(1,2,6) 107.9442 -DE/DX = -0.0003 ! ! A4 A(3,2,5) 111.1224 -DE/DX = 0.0002 ! ! A5 A(3,2,6) 111.6176 -DE/DX = -0.0002 ! ! A6 A(5,2,6) 107.5011 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.3772 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.1221 -DE/DX = 0.0002 ! ! A9 A(2,3,8) 111.6174 -DE/DX = -0.0002 ! ! A10 A(4,3,7) 107.0651 -DE/DX = 0.0004 ! ! A11 A(4,3,8) 107.9444 -DE/DX = -0.0003 ! ! A12 A(7,3,8) 107.5012 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -171.5002 -DE/DX = -0.001 ! ! D2 D(1,2,3,7) -52.2219 -DE/DX = -0.0005 ! ! D3 D(1,2,3,8) 67.769 -DE/DX = -0.0005 ! ! D4 D(5,2,3,4) -52.222 -DE/DX = -0.0005 ! ! D5 D(5,2,3,7) 67.0563 -DE/DX = 0.0001 ! ! D6 D(5,2,3,8) -172.9528 -DE/DX = 0.0001 ! ! D7 D(6,2,3,4) 67.7692 -DE/DX = -0.0005 ! ! D8 D(6,2,3,7) -172.9525 -DE/DX = 0.0001 ! ! D9 D(6,2,3,8) -52.9616 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00085710 RMS(Int)= 0.00126624 Iteration 2 RMS(Cart)= 0.00000104 RMS(Int)= 0.00126624 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126624 Iteration 1 RMS(Cart)= 0.00050476 RMS(Int)= 0.00074573 Iteration 2 RMS(Cart)= 0.00029734 RMS(Int)= 0.00083110 Iteration 3 RMS(Cart)= 0.00017516 RMS(Int)= 0.00094659 Iteration 4 RMS(Cart)= 0.00010318 RMS(Int)= 0.00102991 Iteration 5 RMS(Cart)= 0.00006078 RMS(Int)= 0.00108300 Iteration 6 RMS(Cart)= 0.00003580 RMS(Int)= 0.00111546 Iteration 7 RMS(Cart)= 0.00002109 RMS(Int)= 0.00113494 Iteration 8 RMS(Cart)= 0.00001242 RMS(Int)= 0.00114655 Iteration 9 RMS(Cart)= 0.00000732 RMS(Int)= 0.00115342 Iteration 10 RMS(Cart)= 0.00000431 RMS(Int)= 0.00115749 Iteration 11 RMS(Cart)= 0.00000254 RMS(Int)= 0.00115988 Iteration 12 RMS(Cart)= 0.00000150 RMS(Int)= 0.00116130 Iteration 13 RMS(Cart)= 0.00000088 RMS(Int)= 0.00116213 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.390341 -1.015382 1.015494 2 6 0 0.008250 -0.000699 1.088858 3 6 0 1.428310 0.000702 1.656504 4 1 0 1.767645 1.015383 1.878115 5 1 0 -0.672184 0.562053 1.732905 6 1 0 -0.030176 0.451856 0.095385 7 1 0 1.477290 -0.562053 2.592124 8 1 0 2.140968 -0.451857 0.963266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092629 0.000000 3 C 2.179635 1.529311 0.000000 4 H 3.086264 2.179637 1.092629 0.000000 5 H 1.755681 1.092922 2.175552 2.485831 0.000000 6 H 1.768928 1.092369 2.183533 2.593810 1.762326 7 H 2.485822 2.175547 1.092921 1.755682 2.573346 8 H 2.593803 2.183530 1.092369 1.768930 3.087747 6 7 8 6 H 0.000000 7 H 3.087745 0.000000 8 H 2.506748 1.762325 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7278913 19.9470912 19.9412598 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1988732825 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000576 -0.000081 -0.001441 Rot= 1.000000 0.000007 -0.000000 -0.000017 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8581589602 A.U. after 6 cycles NFock= 6 Conv=0.28D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000610380 -0.000126925 -0.001534338 2 6 -0.000639736 0.000191709 0.001579294 3 6 -0.000625103 -0.000191707 0.001585030 4 1 0.000615486 0.000126932 -0.001532340 5 1 -0.000005094 0.000171719 -0.000043269 6 1 0.000021305 -0.000168535 -0.000006717 7 1 0.000033629 -0.000171784 -0.000027947 8 1 -0.000010867 0.000168591 -0.000019713 ------------------------------------------------------------------- Cartesian Forces: Max 0.001585030 RMS 0.000691813 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001329319 RMS 0.000395790 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 379 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01357 0.05301 0.05357 0.05424 0.15972 Eigenvalues --- 0.16000 0.16000 0.16000 0.16065 0.16541 Eigenvalues --- 0.28296 0.34631 0.34636 0.34636 0.34636 Eigenvalues --- 0.34640 0.354301000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.98979483D-06 EMin= 1.35699117D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00286435 RMS(Int)= 0.00000655 Iteration 2 RMS(Cart)= 0.00000589 RMS(Int)= 0.00000127 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000127 Iteration 1 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06477 -0.00000 0.00000 -0.00001 -0.00001 2.06476 R2 2.88998 0.00001 0.00000 0.00012 0.00012 2.89010 R3 2.06532 0.00007 0.00000 0.00002 0.00002 2.06534 R4 2.06428 -0.00006 0.00000 -0.00004 -0.00004 2.06424 R5 2.06477 -0.00000 0.00000 -0.00001 -0.00001 2.06476 R6 2.06532 0.00007 0.00000 0.00002 0.00002 2.06534 R7 2.06428 -0.00006 0.00000 -0.00004 -0.00004 2.06424 A1 1.94391 0.00000 0.00000 0.00004 0.00004 1.94394 A2 1.86567 0.00049 0.00000 0.00250 0.00249 1.86817 A3 1.88687 -0.00048 0.00000 -0.00250 -0.00250 1.88437 A4 1.93789 0.00025 0.00000 0.00136 0.00136 1.93925 A5 1.94965 -0.00025 0.00000 -0.00129 -0.00129 1.94836 A6 1.87624 -0.00000 0.00000 -0.00004 -0.00004 1.87620 A7 1.94391 0.00000 0.00000 0.00004 0.00004 1.94395 A8 1.93788 0.00025 0.00000 0.00136 0.00136 1.93924 A9 1.94965 -0.00025 0.00000 -0.00129 -0.00129 1.94836 A10 1.86568 0.00049 0.00000 0.00250 0.00249 1.86817 A11 1.88687 -0.00048 0.00000 -0.00250 -0.00250 1.88437 A12 1.87624 -0.00000 0.00000 -0.00004 -0.00004 1.87620 D1 -2.98452 -0.00133 0.00000 0.00000 0.00000 -2.98452 D2 -0.90748 -0.00055 0.00000 0.00407 0.00407 -0.90341 D3 1.18673 -0.00055 0.00000 0.00407 0.00407 1.19081 D4 -0.90748 -0.00055 0.00000 0.00407 0.00407 -0.90341 D5 1.16956 0.00024 0.00000 0.00814 0.00814 1.17769 D6 -3.01942 0.00024 0.00000 0.00814 0.00814 -3.01127 D7 1.18674 -0.00055 0.00000 0.00407 0.00407 1.19081 D8 -3.01941 0.00024 0.00000 0.00814 0.00814 -3.01127 D9 -0.92519 0.00024 0.00000 0.00815 0.00814 -0.91705 Item Value Threshold Converged? Maximum Force 0.000115 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.006385 0.001800 NO RMS Displacement 0.002864 0.001200 NO Predicted change in Energy=-2.489047D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.390949 -1.015261 1.016602 2 6 0 0.007755 -0.000633 1.090011 3 6 0 1.427873 0.000636 1.657682 4 1 0 1.767322 1.015262 1.879337 5 1 0 -0.672913 0.565316 1.731021 6 1 0 -0.028562 0.448477 0.094919 7 1 0 1.479117 -0.565317 2.591262 8 1 0 2.140120 -0.448479 0.961817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092622 0.000000 3 C 2.179712 1.529375 0.000000 4 H 3.086336 2.179715 1.092622 0.000000 5 H 1.757305 1.092932 2.176591 2.485799 0.000000 6 H 1.767301 1.092350 2.182657 2.594339 1.762291 7 H 2.485789 2.176586 1.092932 1.757307 2.578678 8 H 2.594331 2.182654 1.092349 1.767303 3.087493 6 7 8 6 H 0.000000 7 H 3.087491 0.000000 8 H 2.501844 1.762290 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7300040 19.9448374 19.9403759 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1980517131 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000489 0.000061 0.001224 Rot= 1.000000 -0.000005 -0.000000 0.000013 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8581614517 A.U. after 5 cycles NFock= 5 Conv=0.58D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000513646 -0.000108949 -0.001282075 2 6 -0.000515284 0.000167174 0.001281701 3 6 -0.000510184 -0.000167175 0.001283666 4 1 0.000511675 0.000108945 -0.001282909 5 1 0.000000281 -0.000000055 0.000000034 6 1 0.000000156 -0.000000482 0.000000081 7 1 -0.000000093 -0.000000007 -0.000000280 8 1 -0.000000198 0.000000548 -0.000000219 ------------------------------------------------------------------- Cartesian Forces: Max 0.001283666 RMS 0.000566834 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001094640 RMS 0.000322709 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 379 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.49D-06 DEPred=-2.49D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.91D-02 DXNew= 5.0454D-01 5.7189D-02 Trust test= 1.00D+00 RLast= 1.91D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01356 0.05315 0.05357 0.05410 0.15971 Eigenvalues --- 0.16000 0.16000 0.16000 0.16065 0.16541 Eigenvalues --- 0.28296 0.34631 0.34636 0.34636 0.34636 Eigenvalues --- 0.34640 0.354301000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.35553746D-02 Quartic linear search produced a step of 0.00056. Iteration 1 RMS(Cart)= 0.00000369 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06476 -0.00000 -0.00000 -0.00000 -0.00000 2.06476 R2 2.89010 0.00000 0.00000 0.00000 0.00000 2.89010 R3 2.06534 -0.00000 0.00000 -0.00000 -0.00000 2.06534 R4 2.06424 -0.00000 -0.00000 -0.00000 -0.00000 2.06424 R5 2.06476 -0.00000 -0.00000 -0.00000 -0.00000 2.06476 R6 2.06534 -0.00000 0.00000 -0.00000 -0.00000 2.06534 R7 2.06424 -0.00000 -0.00000 -0.00000 -0.00000 2.06424 A1 1.94394 -0.00000 0.00000 -0.00001 -0.00001 1.94393 A2 1.86817 0.00037 0.00000 0.00000 0.00000 1.86817 A3 1.88437 -0.00036 -0.00000 0.00000 0.00000 1.88437 A4 1.93925 0.00020 0.00000 0.00000 0.00000 1.93925 A5 1.94836 -0.00020 -0.00000 0.00000 0.00000 1.94836 A6 1.87620 0.00000 -0.00000 0.00000 0.00000 1.87621 A7 1.94395 -0.00000 0.00000 -0.00001 -0.00001 1.94394 A8 1.93924 0.00020 0.00000 0.00000 0.00000 1.93924 A9 1.94836 -0.00020 -0.00000 0.00000 0.00000 1.94836 A10 1.86817 0.00037 0.00000 0.00000 0.00000 1.86817 A11 1.88437 -0.00036 -0.00000 0.00000 0.00000 1.88437 A12 1.87620 0.00000 -0.00000 0.00000 0.00000 1.87621 D1 -2.98452 -0.00109 0.00000 0.00000 0.00000 -2.98451 D2 -0.90341 -0.00050 0.00000 -0.00000 -0.00000 -0.90341 D3 1.19081 -0.00049 0.00000 0.00000 0.00001 1.19081 D4 -0.90341 -0.00050 0.00000 -0.00000 -0.00000 -0.90341 D5 1.17769 0.00010 0.00000 -0.00001 -0.00000 1.17769 D6 -3.01127 0.00010 0.00000 0.00000 0.00000 -3.01127 D7 1.19081 -0.00049 0.00000 0.00000 0.00001 1.19082 D8 -3.01127 0.00010 0.00000 0.00000 0.00000 -3.01126 D9 -0.91705 0.00011 0.00000 0.00001 0.00001 -0.91704 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000010 0.001800 YES RMS Displacement 0.000004 0.001200 YES Predicted change in Energy=-3.422089D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0926 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5294 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0929 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0923 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0926 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0929 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0923 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.3797 -DE/DX = 0.0 ! ! A2 A(1,2,5) 107.0381 -DE/DX = 0.0004 ! ! A3 A(1,2,6) 107.9663 -DE/DX = -0.0004 ! ! A4 A(3,2,5) 111.1108 -DE/DX = 0.0002 ! ! A5 A(3,2,6) 111.633 -DE/DX = -0.0002 ! ! A6 A(5,2,6) 107.4984 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.3799 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.1104 -DE/DX = 0.0002 ! ! A9 A(2,3,8) 111.6328 -DE/DX = -0.0002 ! ! A10 A(4,3,7) 107.0383 -DE/DX = 0.0004 ! ! A11 A(4,3,8) 107.9665 -DE/DX = -0.0004 ! ! A12 A(7,3,8) 107.4984 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -171.0002 -DE/DX = -0.0011 ! ! D2 D(1,2,3,7) -51.7616 -DE/DX = -0.0005 ! ! D3 D(1,2,3,8) 68.2282 -DE/DX = -0.0005 ! ! D4 D(5,2,3,4) -51.7617 -DE/DX = -0.0005 ! ! D5 D(5,2,3,7) 67.4768 -DE/DX = 0.0001 ! ! D6 D(5,2,3,8) -172.5333 -DE/DX = 0.0001 ! ! D7 D(6,2,3,4) 68.2285 -DE/DX = -0.0005 ! ! D8 D(6,2,3,7) -172.533 -DE/DX = 0.0001 ! ! D9 D(6,2,3,8) -52.5431 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00085701 RMS(Int)= 0.00126622 Iteration 2 RMS(Cart)= 0.00000104 RMS(Int)= 0.00126622 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126622 Iteration 1 RMS(Cart)= 0.00050469 RMS(Int)= 0.00074570 Iteration 2 RMS(Cart)= 0.00029729 RMS(Int)= 0.00083107 Iteration 3 RMS(Cart)= 0.00017512 RMS(Int)= 0.00094656 Iteration 4 RMS(Cart)= 0.00010316 RMS(Int)= 0.00102987 Iteration 5 RMS(Cart)= 0.00006077 RMS(Int)= 0.00108295 Iteration 6 RMS(Cart)= 0.00003579 RMS(Int)= 0.00111540 Iteration 7 RMS(Cart)= 0.00002109 RMS(Int)= 0.00113489 Iteration 8 RMS(Cart)= 0.00001242 RMS(Int)= 0.00114649 Iteration 9 RMS(Cart)= 0.00000732 RMS(Int)= 0.00115336 Iteration 10 RMS(Cart)= 0.00000431 RMS(Int)= 0.00115742 Iteration 11 RMS(Cart)= 0.00000254 RMS(Int)= 0.00115982 Iteration 12 RMS(Cart)= 0.00000150 RMS(Int)= 0.00116123 Iteration 13 RMS(Cart)= 0.00000088 RMS(Int)= 0.00116207 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.391940 -1.015040 1.019378 2 6 0 0.008302 -0.000726 1.088639 3 6 0 1.428423 0.000728 1.656309 4 1 0 1.766126 1.015041 1.882031 5 1 0 -0.671222 0.565181 1.730898 6 1 0 -0.029814 0.448438 0.093638 7 1 0 1.477976 -0.565181 2.590007 8 1 0 2.141909 -0.448440 0.961751 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092623 0.000000 3 C 2.179722 1.529377 0.000000 4 H 3.085879 2.179725 1.092622 0.000000 5 H 1.755379 1.092932 2.175472 2.483120 0.000000 6 H 1.769152 1.092349 2.183767 2.597073 1.762287 7 H 2.483110 2.175467 1.092932 1.755381 2.575818 8 H 2.597065 2.183764 1.092349 1.769154 3.087511 6 7 8 6 H 0.000000 7 H 3.087509 0.000000 8 H 2.504873 1.762286 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7312665 19.9457553 19.9393505 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1981023866 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000576 -0.000086 -0.001441 Rot= 1.000000 0.000007 -0.000000 -0.000018 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8581351094 A.U. after 6 cycles NFock= 6 Conv=0.28D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000637005 -0.000140015 -0.001601345 2 6 -0.000666968 0.000211631 0.001646224 3 6 -0.000651512 -0.000211631 0.001652289 4 1 0.000642383 0.000140022 -0.001599228 5 1 -0.000004966 0.000171771 -0.000044069 6 1 0.000021049 -0.000168477 -0.000006134 7 1 0.000034090 -0.000171843 -0.000028619 8 1 -0.000011082 0.000168541 -0.000019118 ------------------------------------------------------------------- Cartesian Forces: Max 0.001652289 RMS 0.000721665 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001386996 RMS 0.000412630 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 380 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01355 0.05298 0.05357 0.05426 0.15972 Eigenvalues --- 0.16000 0.16000 0.16000 0.16065 0.16541 Eigenvalues --- 0.28296 0.34631 0.34636 0.34636 0.34636 Eigenvalues --- 0.34640 0.354301000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.00221968D-06 EMin= 1.35543032D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00286952 RMS(Int)= 0.00000657 Iteration 2 RMS(Cart)= 0.00000592 RMS(Int)= 0.00000127 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000127 Iteration 1 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06476 -0.00000 0.00000 -0.00001 -0.00001 2.06474 R2 2.89010 0.00001 0.00000 0.00013 0.00013 2.89023 R3 2.06534 0.00007 0.00000 0.00002 0.00002 2.06536 R4 2.06424 -0.00006 0.00000 -0.00004 -0.00004 2.06420 R5 2.06476 -0.00000 0.00000 -0.00001 -0.00001 2.06474 R6 2.06534 0.00007 0.00000 0.00002 0.00002 2.06536 R7 2.06424 -0.00006 0.00000 -0.00004 -0.00004 2.06420 A1 1.94395 0.00000 0.00000 0.00004 0.00004 1.94399 A2 1.86521 0.00051 0.00000 0.00250 0.00250 1.86770 A3 1.88725 -0.00050 0.00000 -0.00250 -0.00251 1.88475 A4 1.93769 0.00026 0.00000 0.00137 0.00136 1.93905 A5 1.94992 -0.00026 0.00000 -0.00129 -0.00129 1.94863 A6 1.87619 -0.00000 0.00000 -0.00005 -0.00004 1.87615 A7 1.94396 0.00000 0.00000 0.00004 0.00004 1.94399 A8 1.93768 0.00026 0.00000 0.00137 0.00136 1.93904 A9 1.94992 -0.00026 0.00000 -0.00129 -0.00129 1.94863 A10 1.86521 0.00051 0.00000 0.00250 0.00250 1.86771 A11 1.88725 -0.00050 0.00000 -0.00250 -0.00251 1.88475 A12 1.87620 -0.00000 0.00000 -0.00005 -0.00004 1.87615 D1 -2.97579 -0.00139 0.00000 0.00000 0.00000 -2.97579 D2 -0.89945 -0.00057 0.00000 0.00408 0.00408 -0.89537 D3 1.19475 -0.00057 0.00000 0.00408 0.00408 1.19883 D4 -0.89945 -0.00057 0.00000 0.00408 0.00408 -0.89537 D5 1.17690 0.00024 0.00000 0.00815 0.00815 1.18505 D6 -3.01209 0.00024 0.00000 0.00816 0.00816 -3.00394 D7 1.19475 -0.00057 0.00000 0.00408 0.00408 1.19883 D8 -3.01209 0.00024 0.00000 0.00816 0.00816 -3.00393 D9 -0.91789 0.00024 0.00000 0.00816 0.00816 -0.90973 Item Value Threshold Converged? Maximum Force 0.000115 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.006400 0.001800 NO RMS Displacement 0.002869 0.001200 NO Predicted change in Energy=-2.494951D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.392558 -1.014911 1.020485 2 6 0 0.007804 -0.000656 1.089794 3 6 0 1.427988 0.000659 1.657490 4 1 0 1.765811 1.014913 1.883259 5 1 0 -0.671949 0.568445 1.728998 6 1 0 -0.028203 0.445051 0.093184 7 1 0 1.479812 -0.568446 2.589132 8 1 0 2.141055 -0.445053 0.960311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092615 0.000000 3 C 2.179804 1.529445 0.000000 4 H 3.085955 2.179806 1.092615 0.000000 5 H 1.757006 1.092943 2.176518 2.483104 0.000000 6 H 1.767522 1.092329 2.182895 2.597614 1.762250 7 H 2.483094 2.176513 1.092942 1.757007 2.581168 8 H 2.597606 2.182891 1.092329 1.767524 3.087240 6 7 8 6 H 0.000000 7 H 3.087239 0.000000 8 H 2.499975 1.762249 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7335087 19.9433711 19.9384173 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1972341502 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000490 0.000065 0.001226 Rot= 1.000000 -0.000005 -0.000000 0.000014 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8581376070 A.U. after 5 cycles NFock= 5 Conv=0.61D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000540250 -0.000120982 -0.001348452 2 6 -0.000541923 0.000185543 0.001348068 3 6 -0.000536633 -0.000185543 0.001350109 4 1 0.000538155 0.000120977 -0.001349329 5 1 0.000000296 -0.000000059 0.000000055 6 1 0.000000178 -0.000000501 0.000000072 7 1 -0.000000116 -0.000000008 -0.000000280 8 1 -0.000000207 0.000000573 -0.000000244 ------------------------------------------------------------------- Cartesian Forces: Max 0.001350109 RMS 0.000596530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001151733 RMS 0.000339534 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 380 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.50D-06 DEPred=-2.49D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.91D-02 DXNew= 5.0454D-01 5.7293D-02 Trust test= 1.00D+00 RLast= 1.91D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01354 0.05312 0.05357 0.05412 0.15971 Eigenvalues --- 0.16000 0.16000 0.16000 0.16065 0.16541 Eigenvalues --- 0.28296 0.34631 0.34636 0.34636 0.34636 Eigenvalues --- 0.34640 0.354311000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.35389889D-02 Quartic linear search produced a step of 0.00056. Iteration 1 RMS(Cart)= 0.00000389 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06474 -0.00000 -0.00000 -0.00000 -0.00000 2.06474 R2 2.89023 0.00000 0.00000 0.00000 0.00000 2.89024 R3 2.06536 -0.00000 0.00000 -0.00000 -0.00000 2.06536 R4 2.06420 -0.00000 -0.00000 -0.00000 -0.00000 2.06420 R5 2.06474 -0.00000 -0.00000 -0.00000 -0.00000 2.06474 R6 2.06536 -0.00000 0.00000 -0.00000 -0.00000 2.06536 R7 2.06420 -0.00000 -0.00000 -0.00000 -0.00000 2.06420 A1 1.94399 -0.00000 0.00000 -0.00001 -0.00001 1.94398 A2 1.86770 0.00039 0.00000 0.00000 0.00000 1.86771 A3 1.88475 -0.00038 -0.00000 0.00000 0.00000 1.88475 A4 1.93905 0.00021 0.00000 0.00000 0.00000 1.93905 A5 1.94863 -0.00021 -0.00000 0.00000 0.00000 1.94863 A6 1.87615 0.00000 -0.00000 0.00000 0.00000 1.87615 A7 1.94399 -0.00000 0.00000 -0.00001 -0.00001 1.94398 A8 1.93904 0.00021 0.00000 0.00000 0.00000 1.93904 A9 1.94863 -0.00021 -0.00000 0.00000 0.00000 1.94863 A10 1.86771 0.00039 0.00000 0.00000 0.00000 1.86771 A11 1.88475 -0.00038 -0.00000 0.00000 0.00000 1.88475 A12 1.87615 0.00000 -0.00000 0.00000 0.00000 1.87616 D1 -2.97579 -0.00115 0.00000 0.00000 0.00000 -2.97579 D2 -0.89537 -0.00052 0.00000 -0.00000 -0.00000 -0.89537 D3 1.19883 -0.00052 0.00000 0.00000 0.00001 1.19884 D4 -0.89537 -0.00052 0.00000 -0.00000 -0.00000 -0.89537 D5 1.18505 0.00011 0.00000 -0.00001 -0.00000 1.18505 D6 -3.00394 0.00011 0.00000 0.00000 0.00000 -3.00393 D7 1.19883 -0.00052 0.00000 0.00000 0.00001 1.19884 D8 -3.00393 0.00011 0.00000 0.00000 0.00000 -3.00393 D9 -0.90973 0.00011 0.00000 0.00001 0.00001 -0.90972 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000011 0.001800 YES RMS Displacement 0.000004 0.001200 YES Predicted change in Energy=-3.600685D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0926 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5294 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0929 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0923 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0926 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0929 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0923 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.3825 -DE/DX = 0.0 ! ! A2 A(1,2,5) 107.0115 -DE/DX = 0.0004 ! ! A3 A(1,2,6) 107.9879 -DE/DX = -0.0004 ! ! A4 A(3,2,5) 111.0994 -DE/DX = 0.0002 ! ! A5 A(3,2,6) 111.6484 -DE/DX = -0.0002 ! ! A6 A(5,2,6) 107.4955 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.3827 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.099 -DE/DX = 0.0002 ! ! A9 A(2,3,8) 111.6482 -DE/DX = -0.0002 ! ! A10 A(4,3,7) 107.0117 -DE/DX = 0.0004 ! ! A11 A(4,3,8) 107.9882 -DE/DX = -0.0004 ! ! A12 A(7,3,8) 107.4955 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -170.5002 -DE/DX = -0.0012 ! ! D2 D(1,2,3,7) -51.3009 -DE/DX = -0.0005 ! ! D3 D(1,2,3,8) 68.6879 -DE/DX = -0.0005 ! ! D4 D(5,2,3,4) -51.301 -DE/DX = -0.0005 ! ! D5 D(5,2,3,7) 67.8983 -DE/DX = 0.0001 ! ! D6 D(5,2,3,8) -172.113 -DE/DX = 0.0001 ! ! D7 D(6,2,3,4) 68.6881 -DE/DX = -0.0005 ! ! D8 D(6,2,3,7) -172.1126 -DE/DX = 0.0001 ! ! D9 D(6,2,3,8) -52.1238 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00085691 RMS(Int)= 0.00126621 Iteration 2 RMS(Cart)= 0.00000104 RMS(Int)= 0.00126620 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126620 Iteration 1 RMS(Cart)= 0.00050462 RMS(Int)= 0.00074567 Iteration 2 RMS(Cart)= 0.00029724 RMS(Int)= 0.00083104 Iteration 3 RMS(Cart)= 0.00017509 RMS(Int)= 0.00094652 Iteration 4 RMS(Cart)= 0.00010313 RMS(Int)= 0.00102982 Iteration 5 RMS(Cart)= 0.00006075 RMS(Int)= 0.00108290 Iteration 6 RMS(Cart)= 0.00003578 RMS(Int)= 0.00111534 Iteration 7 RMS(Cart)= 0.00002108 RMS(Int)= 0.00113482 Iteration 8 RMS(Cart)= 0.00001242 RMS(Int)= 0.00114642 Iteration 9 RMS(Cart)= 0.00000731 RMS(Int)= 0.00115329 Iteration 10 RMS(Cart)= 0.00000431 RMS(Int)= 0.00115735 Iteration 11 RMS(Cart)= 0.00000254 RMS(Int)= 0.00115975 Iteration 12 RMS(Cart)= 0.00000149 RMS(Int)= 0.00116117 Iteration 13 RMS(Cart)= 0.00000088 RMS(Int)= 0.00116200 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.393543 -1.014678 1.023262 2 6 0 0.008352 -0.000754 1.088421 3 6 0 1.428537 0.000756 1.656118 4 1 0 1.764610 1.014679 1.885949 5 1 0 -0.670261 0.568305 1.728874 6 1 0 -0.029456 0.445008 0.091902 7 1 0 1.478675 -0.568305 2.587878 8 1 0 2.142847 -0.445010 0.960247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092615 0.000000 3 C 2.179814 1.529447 0.000000 4 H 3.085474 2.179816 1.092615 0.000000 5 H 1.755078 1.092942 2.175399 2.480428 0.000000 6 H 1.769371 1.092329 2.184004 2.600347 1.762246 7 H 2.480418 2.175394 1.092942 1.755079 2.578313 8 H 2.600339 2.184001 1.092329 1.769373 3.087260 6 7 8 6 H 0.000000 7 H 3.087258 0.000000 8 H 2.503009 1.762245 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7348200 19.9443419 19.9373406 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1972887679 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000576 -0.000091 -0.001440 Rot= 1.000000 0.000008 -0.000000 -0.000019 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8581100535 A.U. after 6 cycles NFock= 6 Conv=0.28D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000663334 -0.000153674 -0.001667598 2 6 -0.000693901 0.000232428 0.001712411 3 6 -0.000677625 -0.000232430 0.001718805 4 1 0.000668977 0.000153682 -0.001665369 5 1 -0.000004839 0.000171822 -0.000044875 6 1 0.000020797 -0.000168421 -0.000005552 7 1 0.000034558 -0.000171898 -0.000029295 8 1 -0.000011301 0.000168491 -0.000018527 ------------------------------------------------------------------- Cartesian Forces: Max 0.001718805 RMS 0.000751258 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001444104 RMS 0.000429316 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 381 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01354 0.05296 0.05357 0.05428 0.15972 Eigenvalues --- 0.16000 0.16000 0.16000 0.16065 0.16541 Eigenvalues --- 0.28296 0.34631 0.34636 0.34636 0.34636 Eigenvalues --- 0.34640 0.354311000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.01531537D-06 EMin= 1.35378678D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00287497 RMS(Int)= 0.00000660 Iteration 2 RMS(Cart)= 0.00000594 RMS(Int)= 0.00000128 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000128 Iteration 1 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06474 -0.00000 0.00000 -0.00002 -0.00002 2.06473 R2 2.89024 0.00002 0.00000 0.00013 0.00013 2.89037 R3 2.06536 0.00007 0.00000 0.00002 0.00002 2.06538 R4 2.06420 -0.00006 0.00000 -0.00004 -0.00004 2.06416 R5 2.06474 -0.00000 0.00000 -0.00002 -0.00002 2.06473 R6 2.06536 0.00007 0.00000 0.00002 0.00002 2.06538 R7 2.06420 -0.00006 0.00000 -0.00004 -0.00004 2.06416 A1 1.94400 0.00000 0.00000 0.00004 0.00004 1.94404 A2 1.86474 0.00053 0.00000 0.00250 0.00250 1.86724 A3 1.88763 -0.00052 0.00000 -0.00251 -0.00251 1.88512 A4 1.93749 0.00027 0.00000 0.00137 0.00137 1.93886 A5 1.95019 -0.00027 0.00000 -0.00129 -0.00129 1.94890 A6 1.87614 -0.00000 0.00000 -0.00005 -0.00005 1.87610 A7 1.94401 0.00000 0.00000 0.00004 0.00004 1.94405 A8 1.93748 0.00027 0.00000 0.00137 0.00137 1.93885 A9 1.95019 -0.00027 0.00000 -0.00129 -0.00129 1.94890 A10 1.86474 0.00053 0.00000 0.00250 0.00250 1.86724 A11 1.88763 -0.00052 0.00000 -0.00251 -0.00251 1.88512 A12 1.87614 -0.00000 0.00000 -0.00005 -0.00005 1.87610 D1 -2.96707 -0.00144 0.00000 0.00000 0.00000 -2.96706 D2 -0.89141 -0.00060 0.00000 0.00408 0.00409 -0.88732 D3 1.20277 -0.00060 0.00000 0.00409 0.00409 1.20686 D4 -0.89141 -0.00060 0.00000 0.00408 0.00409 -0.88732 D5 1.18425 0.00025 0.00000 0.00817 0.00817 1.19242 D6 -3.00476 0.00025 0.00000 0.00817 0.00817 -2.99659 D7 1.20278 -0.00060 0.00000 0.00409 0.00409 1.20686 D8 -3.00475 0.00025 0.00000 0.00817 0.00817 -2.99658 D9 -0.91057 0.00025 0.00000 0.00818 0.00817 -0.90240 Item Value Threshold Converged? Maximum Force 0.000116 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.006417 0.001800 NO RMS Displacement 0.002875 0.001200 NO Predicted change in Energy=-2.501194D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.394169 -1.014543 1.024367 2 6 0 0.007851 -0.000680 1.089578 3 6 0 1.428103 0.000683 1.657301 4 1 0 1.764303 1.014544 1.887182 5 1 0 -0.670986 0.571571 1.726958 6 1 0 -0.027848 0.441613 0.091459 7 1 0 1.480521 -0.571571 2.586990 8 1 0 2.141988 -0.441614 0.958817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092607 0.000000 3 C 2.179900 1.529518 0.000000 4 H 3.085554 2.179902 1.092607 0.000000 5 H 1.756707 1.092952 2.176451 2.480429 0.000000 6 H 1.767738 1.092309 2.183134 2.600900 1.762207 7 H 2.480419 2.176446 1.092952 1.756708 2.583682 8 H 2.600891 2.183131 1.092309 1.767740 3.086974 6 7 8 6 H 0.000000 7 H 3.086972 0.000000 8 H 2.498117 1.762206 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7371908 19.9418279 19.9363589 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1963741680 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000491 0.000069 0.001228 Rot= 1.000000 -0.000006 -0.000000 0.000014 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8581125575 A.U. after 5 cycles NFock= 5 Conv=0.63D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000566542 -0.000133574 -0.001414048 2 6 -0.000568251 0.000204763 0.001413655 3 6 -0.000562770 -0.000204764 0.001415772 4 1 0.000564323 0.000133568 -0.001414970 5 1 0.000000311 -0.000000063 0.000000076 6 1 0.000000199 -0.000000521 0.000000063 7 1 -0.000000139 -0.000000008 -0.000000279 8 1 -0.000000216 0.000000598 -0.000000268 ------------------------------------------------------------------- Cartesian Forces: Max 0.001415772 RMS 0.000625936 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001208226 RMS 0.000356181 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 381 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.50D-06 DEPred=-2.50D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.91D-02 DXNew= 5.0454D-01 5.7402D-02 Trust test= 1.00D+00 RLast= 1.91D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01352 0.05310 0.05356 0.05414 0.15971 Eigenvalues --- 0.16000 0.16000 0.16000 0.16065 0.16541 Eigenvalues --- 0.28295 0.34631 0.34636 0.34636 0.34636 Eigenvalues --- 0.34640 0.354311000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.35217835D-02 Quartic linear search produced a step of 0.00057. Iteration 1 RMS(Cart)= 0.00000410 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06473 -0.00000 -0.00000 -0.00000 -0.00000 2.06473 R2 2.89037 0.00000 0.00000 0.00000 0.00000 2.89037 R3 2.06538 -0.00000 0.00000 -0.00000 -0.00000 2.06538 R4 2.06416 -0.00000 -0.00000 -0.00000 -0.00000 2.06416 R5 2.06473 -0.00000 -0.00000 -0.00000 -0.00000 2.06473 R6 2.06538 -0.00000 0.00000 -0.00000 -0.00000 2.06538 R7 2.06416 -0.00000 -0.00000 -0.00000 -0.00000 2.06416 A1 1.94404 -0.00000 0.00000 -0.00001 -0.00001 1.94403 A2 1.86724 0.00041 0.00000 0.00000 0.00000 1.86724 A3 1.88512 -0.00040 -0.00000 0.00000 0.00000 1.88512 A4 1.93886 0.00022 0.00000 0.00000 0.00000 1.93886 A5 1.94890 -0.00022 -0.00000 0.00000 0.00000 1.94890 A6 1.87610 0.00000 -0.00000 0.00001 0.00001 1.87610 A7 1.94405 -0.00000 0.00000 -0.00001 -0.00001 1.94404 A8 1.93885 0.00022 0.00000 0.00000 0.00000 1.93885 A9 1.94890 -0.00022 -0.00000 0.00000 0.00000 1.94890 A10 1.86724 0.00041 0.00000 0.00000 0.00000 1.86725 A11 1.88512 -0.00040 -0.00000 0.00000 0.00000 1.88512 A12 1.87610 0.00000 -0.00000 0.00001 0.00001 1.87610 D1 -2.96706 -0.00121 0.00000 0.00000 0.00000 -2.96706 D2 -0.88732 -0.00055 0.00000 -0.00000 -0.00000 -0.88732 D3 1.20686 -0.00054 0.00000 0.00000 0.00001 1.20687 D4 -0.88732 -0.00055 0.00000 -0.00000 -0.00000 -0.88732 D5 1.19242 0.00011 0.00000 -0.00001 -0.00000 1.19242 D6 -2.99659 0.00011 0.00000 0.00000 0.00000 -2.99658 D7 1.20686 -0.00054 0.00000 0.00000 0.00001 1.20687 D8 -2.99658 0.00011 0.00000 0.00000 0.00000 -2.99657 D9 -0.90240 0.00012 0.00000 0.00001 0.00001 -0.90239 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000011 0.001800 YES RMS Displacement 0.000004 0.001200 YES Predicted change in Energy=-3.777280D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0926 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5295 -DE/DX = 0.0 ! ! R3 R(2,5) 1.093 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0923 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0926 -DE/DX = 0.0 ! ! R6 R(3,7) 1.093 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0923 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.3855 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.985 -DE/DX = 0.0004 ! ! A3 A(1,2,6) 108.0092 -DE/DX = -0.0004 ! ! A4 A(3,2,5) 111.0883 -DE/DX = 0.0002 ! ! A5 A(3,2,6) 111.6637 -DE/DX = -0.0002 ! ! A6 A(5,2,6) 107.4924 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.3857 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.0879 -DE/DX = 0.0002 ! ! A9 A(2,3,8) 111.6635 -DE/DX = -0.0002 ! ! A10 A(4,3,7) 106.9852 -DE/DX = 0.0004 ! ! A11 A(4,3,8) 108.0095 -DE/DX = -0.0004 ! ! A12 A(7,3,8) 107.4925 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -170.0002 -DE/DX = -0.0012 ! ! D2 D(1,2,3,7) -50.8397 -DE/DX = -0.0005 ! ! D3 D(1,2,3,8) 69.1479 -DE/DX = -0.0005 ! ! D4 D(5,2,3,4) -50.8398 -DE/DX = -0.0005 ! ! D5 D(5,2,3,7) 68.3206 -DE/DX = 0.0001 ! ! D6 D(5,2,3,8) -171.6917 -DE/DX = 0.0001 ! ! D7 D(6,2,3,4) 69.1482 -DE/DX = -0.0005 ! ! D8 D(6,2,3,7) -171.6913 -DE/DX = 0.0001 ! ! D9 D(6,2,3,8) -51.7037 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00085680 RMS(Int)= 0.00126619 Iteration 2 RMS(Cart)= 0.00000104 RMS(Int)= 0.00126619 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126619 Iteration 1 RMS(Cart)= 0.00050454 RMS(Int)= 0.00074564 Iteration 2 RMS(Cart)= 0.00029719 RMS(Int)= 0.00083100 Iteration 3 RMS(Cart)= 0.00017505 RMS(Int)= 0.00094648 Iteration 4 RMS(Cart)= 0.00010311 RMS(Int)= 0.00102977 Iteration 5 RMS(Cart)= 0.00006073 RMS(Int)= 0.00108284 Iteration 6 RMS(Cart)= 0.00003577 RMS(Int)= 0.00111528 Iteration 7 RMS(Cart)= 0.00002107 RMS(Int)= 0.00113476 Iteration 8 RMS(Cart)= 0.00001241 RMS(Int)= 0.00114635 Iteration 9 RMS(Cart)= 0.00000731 RMS(Int)= 0.00115322 Iteration 10 RMS(Cart)= 0.00000431 RMS(Int)= 0.00115728 Iteration 11 RMS(Cart)= 0.00000254 RMS(Int)= 0.00115968 Iteration 12 RMS(Cart)= 0.00000149 RMS(Int)= 0.00116109 Iteration 13 RMS(Cart)= 0.00000088 RMS(Int)= 0.00116193 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.395148 -1.014298 1.027145 2 6 0 0.008398 -0.000782 1.088206 3 6 0 1.428652 0.000785 1.655930 4 1 0 1.763097 1.014299 1.889869 5 1 0 -0.669302 0.571426 1.726832 6 1 0 -0.029104 0.441564 0.090177 7 1 0 1.479388 -0.571426 2.585738 8 1 0 2.143781 -0.441566 0.958754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092608 0.000000 3 C 2.179910 1.529520 0.000000 4 H 3.085048 2.179913 1.092608 0.000000 5 H 1.754777 1.092952 2.175332 2.477757 0.000000 6 H 1.769585 1.092309 2.184243 2.603632 1.762203 7 H 2.477747 2.175326 1.092951 1.754779 2.580833 8 H 2.603624 2.184240 1.092308 1.769588 3.086994 6 7 8 6 H 0.000000 7 H 3.086992 0.000000 8 H 2.501154 1.762202 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7385501 19.9428515 19.9352311 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1964326980 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000576 -0.000095 -0.001440 Rot= 1.000000 0.000008 -0.000000 -0.000020 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8580838056 A.U. after 6 cycles NFock= 6 Conv=0.28D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000689350 -0.000167888 -0.001733058 2 6 -0.000720520 0.000254080 0.001777817 3 6 -0.000703427 -0.000254085 0.001784538 4 1 0.000695252 0.000167898 -0.001730723 5 1 -0.000004712 0.000171871 -0.000045689 6 1 0.000020551 -0.000168366 -0.000004971 7 1 0.000035030 -0.000171950 -0.000029974 8 1 -0.000011524 0.000168442 -0.000017940 ------------------------------------------------------------------- Cartesian Forces: Max 0.001784538 RMS 0.000780574 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001500612 RMS 0.000445836 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 382 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01352 0.05293 0.05356 0.05430 0.15972 Eigenvalues --- 0.16000 0.16000 0.16000 0.16065 0.16541 Eigenvalues --- 0.28295 0.34631 0.34636 0.34636 0.34636 Eigenvalues --- 0.34640 0.354311000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.02908462D-06 EMin= 1.35206133D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00288070 RMS(Int)= 0.00000662 Iteration 2 RMS(Cart)= 0.00000596 RMS(Int)= 0.00000128 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000128 Iteration 1 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06473 -0.00000 0.00000 -0.00002 -0.00002 2.06471 R2 2.89037 0.00002 0.00000 0.00014 0.00014 2.89052 R3 2.06538 0.00007 0.00000 0.00002 0.00002 2.06540 R4 2.06416 -0.00006 0.00000 -0.00004 -0.00004 2.06413 R5 2.06473 -0.00000 0.00000 -0.00002 -0.00002 2.06471 R6 2.06538 0.00007 0.00000 0.00002 0.00002 2.06540 R7 2.06416 -0.00006 0.00000 -0.00004 -0.00004 2.06413 A1 1.94405 0.00000 0.00000 0.00005 0.00004 1.94410 A2 1.86427 0.00055 0.00000 0.00251 0.00251 1.86678 A3 1.88800 -0.00053 0.00000 -0.00251 -0.00252 1.88548 A4 1.93729 0.00028 0.00000 0.00138 0.00138 1.93867 A5 1.95046 -0.00028 0.00000 -0.00129 -0.00129 1.94916 A6 1.87609 -0.00000 0.00000 -0.00005 -0.00005 1.87604 A7 1.94406 0.00000 0.00000 0.00005 0.00004 1.94410 A8 1.93729 0.00028 0.00000 0.00138 0.00137 1.93866 A9 1.95045 -0.00028 0.00000 -0.00129 -0.00129 1.94916 A10 1.86428 0.00055 0.00000 0.00251 0.00251 1.86678 A11 1.88800 -0.00053 0.00000 -0.00251 -0.00251 1.88549 A12 1.87609 -0.00000 0.00000 -0.00005 -0.00005 1.87604 D1 -2.95834 -0.00150 0.00000 0.00000 0.00000 -2.95834 D2 -0.88336 -0.00062 0.00000 0.00409 0.00409 -0.87926 D3 1.21080 -0.00062 0.00000 0.00410 0.00410 1.21490 D4 -0.88336 -0.00062 0.00000 0.00409 0.00409 -0.87926 D5 1.19162 0.00025 0.00000 0.00818 0.00818 1.19981 D6 -2.99740 0.00025 0.00000 0.00819 0.00819 -2.98922 D7 1.21081 -0.00062 0.00000 0.00410 0.00410 1.21490 D8 -2.99740 0.00025 0.00000 0.00819 0.00819 -2.98921 D9 -0.90324 0.00026 0.00000 0.00819 0.00819 -0.89505 Item Value Threshold Converged? Maximum Force 0.000116 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.006433 0.001800 NO RMS Displacement 0.002881 0.001200 NO Predicted change in Energy=-2.507777D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.395784 -1.014155 1.028249 2 6 0 0.007895 -0.000705 1.089364 3 6 0 1.428218 0.000708 1.657116 4 1 0 1.762796 1.014157 1.891107 5 1 0 -0.670025 0.574693 1.724900 6 1 0 -0.027499 0.438160 0.089745 7 1 0 1.481243 -0.574694 2.584836 8 1 0 2.142916 -0.438162 0.957335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092600 0.000000 3 C 2.180001 1.529595 0.000000 4 H 3.085133 2.180003 1.092599 0.000000 5 H 1.756409 1.092961 2.176391 2.477776 0.000000 6 H 1.767949 1.092289 2.183375 2.604196 1.762162 7 H 2.477765 2.176385 1.092961 1.756410 2.586220 8 H 2.604188 2.183372 1.092288 1.767951 3.086692 6 7 8 6 H 0.000000 7 H 3.086690 0.000000 8 H 2.496268 1.762161 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7410485 19.9402080 19.9342017 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1954720573 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000492 0.000072 0.001231 Rot= 1.000000 -0.000006 -0.000000 0.000015 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8580863163 A.U. after 5 cycles NFock= 5 Conv=0.66D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000592508 -0.000146711 -0.001478823 2 6 -0.000594253 0.000224813 0.001478421 3 6 -0.000588577 -0.000224814 0.001480615 4 1 0.000590163 0.000146705 -0.001479792 5 1 0.000000327 -0.000000066 0.000000096 6 1 0.000000220 -0.000000542 0.000000053 7 1 -0.000000162 -0.000000007 -0.000000278 8 1 -0.000000225 0.000000622 -0.000000292 ------------------------------------------------------------------- Cartesian Forces: Max 0.001480615 RMS 0.000655035 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001264085 RMS 0.000372641 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 382 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.51D-06 DEPred=-2.51D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.92D-02 DXNew= 5.0454D-01 5.7517D-02 Trust test= 1.00D+00 RLast= 1.92D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01350 0.05307 0.05356 0.05416 0.15971 Eigenvalues --- 0.16000 0.16000 0.16000 0.16065 0.16541 Eigenvalues --- 0.28295 0.34631 0.34636 0.34636 0.34636 Eigenvalues --- 0.34640 0.354321000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.35037673D-02 Quartic linear search produced a step of 0.00057. Iteration 1 RMS(Cart)= 0.00000431 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06471 -0.00000 -0.00000 -0.00000 -0.00000 2.06471 R2 2.89052 0.00000 0.00000 0.00000 0.00000 2.89052 R3 2.06540 -0.00000 0.00000 -0.00000 -0.00000 2.06540 R4 2.06413 -0.00000 -0.00000 -0.00000 -0.00000 2.06413 R5 2.06471 -0.00000 -0.00000 -0.00000 -0.00000 2.06471 R6 2.06540 -0.00000 0.00000 -0.00000 -0.00000 2.06540 R7 2.06413 -0.00000 -0.00000 -0.00000 -0.00000 2.06412 A1 1.94410 -0.00000 0.00000 -0.00001 -0.00001 1.94409 A2 1.86678 0.00043 0.00000 0.00000 0.00000 1.86678 A3 1.88548 -0.00042 -0.00000 0.00000 0.00000 1.88548 A4 1.93867 0.00023 0.00000 0.00000 0.00000 1.93867 A5 1.94916 -0.00023 -0.00000 0.00000 0.00000 1.94917 A6 1.87604 0.00000 -0.00000 0.00001 0.00001 1.87605 A7 1.94410 -0.00000 0.00000 -0.00001 -0.00001 1.94409 A8 1.93866 0.00023 0.00000 0.00000 0.00000 1.93866 A9 1.94916 -0.00023 -0.00000 0.00000 0.00000 1.94916 A10 1.86678 0.00043 0.00000 0.00000 0.00000 1.86679 A11 1.88549 -0.00042 -0.00000 0.00000 0.00000 1.88549 A12 1.87604 0.00000 -0.00000 0.00001 0.00001 1.87605 D1 -2.95834 -0.00126 0.00000 0.00000 0.00000 -2.95833 D2 -0.87926 -0.00057 0.00000 -0.00000 -0.00000 -0.87926 D3 1.21490 -0.00057 0.00000 0.00000 0.00001 1.21490 D4 -0.87926 -0.00057 0.00000 -0.00000 -0.00000 -0.87927 D5 1.19981 0.00012 0.00000 -0.00001 -0.00000 1.19981 D6 -2.98922 0.00012 0.00000 0.00000 0.00000 -2.98921 D7 1.21490 -0.00057 0.00000 0.00000 0.00001 1.21491 D8 -2.98921 0.00012 0.00000 0.00000 0.00001 -2.98921 D9 -0.89505 0.00012 0.00000 0.00001 0.00001 -0.89504 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000012 0.001800 YES RMS Displacement 0.000004 0.001200 YES Predicted change in Energy=-3.951761D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0926 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5296 -DE/DX = 0.0 ! ! R3 R(2,5) 1.093 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0923 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0926 -DE/DX = 0.0 ! ! R6 R(3,7) 1.093 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0923 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.3886 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.9586 -DE/DX = 0.0004 ! ! A3 A(1,2,6) 108.0301 -DE/DX = -0.0004 ! ! A4 A(3,2,5) 111.0775 -DE/DX = 0.0002 ! ! A5 A(3,2,6) 111.6789 -DE/DX = -0.0002 ! ! A6 A(5,2,6) 107.4892 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.3888 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.0771 -DE/DX = 0.0002 ! ! A9 A(2,3,8) 111.6787 -DE/DX = -0.0002 ! ! A10 A(4,3,7) 106.9588 -DE/DX = 0.0004 ! ! A11 A(4,3,8) 108.0304 -DE/DX = -0.0004 ! ! A12 A(7,3,8) 107.4893 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -169.5002 -DE/DX = -0.0013 ! ! D2 D(1,2,3,7) -50.378 -DE/DX = -0.0006 ! ! D3 D(1,2,3,8) 69.6084 -DE/DX = -0.0006 ! ! D4 D(5,2,3,4) -50.3782 -DE/DX = -0.0006 ! ! D5 D(5,2,3,7) 68.744 -DE/DX = 0.0001 ! ! D6 D(5,2,3,8) -171.2695 -DE/DX = 0.0001 ! ! D7 D(6,2,3,4) 69.6087 -DE/DX = -0.0006 ! ! D8 D(6,2,3,7) -171.2691 -DE/DX = 0.0001 ! ! D9 D(6,2,3,8) -51.2827 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00085669 RMS(Int)= 0.00126617 Iteration 2 RMS(Cart)= 0.00000104 RMS(Int)= 0.00126617 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126617 Iteration 1 RMS(Cart)= 0.00050446 RMS(Int)= 0.00074561 Iteration 2 RMS(Cart)= 0.00029713 RMS(Int)= 0.00083097 Iteration 3 RMS(Cart)= 0.00017501 RMS(Int)= 0.00094643 Iteration 4 RMS(Cart)= 0.00010308 RMS(Int)= 0.00102972 Iteration 5 RMS(Cart)= 0.00006072 RMS(Int)= 0.00108278 Iteration 6 RMS(Cart)= 0.00003576 RMS(Int)= 0.00111522 Iteration 7 RMS(Cart)= 0.00002106 RMS(Int)= 0.00113469 Iteration 8 RMS(Cart)= 0.00001241 RMS(Int)= 0.00114628 Iteration 9 RMS(Cart)= 0.00000731 RMS(Int)= 0.00115315 Iteration 10 RMS(Cart)= 0.00000430 RMS(Int)= 0.00115721 Iteration 11 RMS(Cart)= 0.00000254 RMS(Int)= 0.00115961 Iteration 12 RMS(Cart)= 0.00000149 RMS(Int)= 0.00116102 Iteration 13 RMS(Cart)= 0.00000088 RMS(Int)= 0.00116185 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.396756 -1.013899 1.031028 2 6 0 0.008442 -0.000812 1.087993 3 6 0 1.428767 0.000815 1.655745 4 1 0 1.761585 1.013900 1.893791 5 1 0 -0.668344 0.574544 1.724773 6 1 0 -0.028756 0.438107 0.088463 7 1 0 1.480113 -0.574544 2.583586 8 1 0 2.144711 -0.438109 0.957273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092600 0.000000 3 C 2.180011 1.529597 0.000000 4 H 3.084601 2.180014 1.092600 0.000000 5 H 1.754478 1.092961 2.175271 2.475108 0.000000 6 H 1.769795 1.092288 2.184484 2.606927 1.762157 7 H 2.475097 2.175266 1.092961 1.754480 2.583376 8 H 2.606919 2.184481 1.092288 1.769797 3.086714 6 7 8 6 H 0.000000 7 H 3.086711 0.000000 8 H 2.499309 1.762157 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7424549 19.9412844 19.9330230 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1955344651 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000575 -0.000100 -0.001439 Rot= 1.000000 0.000008 -0.000000 -0.000021 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8580563797 A.U. after 6 cycles NFock= 6 Conv=0.28D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000715038 -0.000182644 -0.001797685 2 6 -0.000746808 0.000276566 0.001842399 3 6 -0.000728902 -0.000276574 0.001849446 4 1 0.000721191 0.000182654 -0.001795248 5 1 -0.000004587 0.000171918 -0.000046510 6 1 0.000020311 -0.000168314 -0.000004391 7 1 0.000035508 -0.000171999 -0.000030656 8 1 -0.000011750 0.000168392 -0.000017356 ------------------------------------------------------------------- Cartesian Forces: Max 0.001849446 RMS 0.000809595 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001556488 RMS 0.000462180 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 383 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01350 0.05290 0.05356 0.05432 0.15972 Eigenvalues --- 0.16000 0.16000 0.16000 0.16065 0.16541 Eigenvalues --- 0.28295 0.34631 0.34636 0.34636 0.34636 Eigenvalues --- 0.34640 0.354321000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.04352945D-06 EMin= 1.35025487D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00288670 RMS(Int)= 0.00000665 Iteration 2 RMS(Cart)= 0.00000599 RMS(Int)= 0.00000129 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000129 Iteration 1 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06471 -0.00000 0.00000 -0.00002 -0.00002 2.06470 R2 2.89052 0.00002 0.00000 0.00015 0.00015 2.89067 R3 2.06540 0.00007 0.00000 0.00002 0.00002 2.06541 R4 2.06413 -0.00006 0.00000 -0.00004 -0.00004 2.06409 R5 2.06471 -0.00000 0.00000 -0.00002 -0.00002 2.06470 R6 2.06540 0.00007 0.00000 0.00002 0.00002 2.06541 R7 2.06413 -0.00006 0.00000 -0.00004 -0.00004 2.06409 A1 1.94411 0.00000 0.00000 0.00005 0.00004 1.94415 A2 1.86381 0.00057 0.00000 0.00251 0.00251 1.86632 A3 1.88836 -0.00055 0.00000 -0.00252 -0.00252 1.88584 A4 1.93710 0.00029 0.00000 0.00138 0.00138 1.93849 A5 1.95072 -0.00029 0.00000 -0.00129 -0.00129 1.94943 A6 1.87604 -0.00000 0.00000 -0.00005 -0.00005 1.87598 A7 1.94411 0.00000 0.00000 0.00005 0.00004 1.94416 A8 1.93710 0.00029 0.00000 0.00138 0.00138 1.93848 A9 1.95072 -0.00029 0.00000 -0.00129 -0.00129 1.94942 A10 1.86382 0.00057 0.00000 0.00251 0.00251 1.86633 A11 1.88836 -0.00055 0.00000 -0.00252 -0.00252 1.88584 A12 1.87604 -0.00000 0.00000 -0.00005 -0.00005 1.87598 D1 -2.94961 -0.00156 0.00000 0.00000 0.00000 -2.94961 D2 -0.87530 -0.00065 0.00000 0.00410 0.00410 -0.87120 D3 1.21884 -0.00065 0.00000 0.00410 0.00410 1.22294 D4 -0.87530 -0.00065 0.00000 0.00410 0.00410 -0.87120 D5 1.19901 0.00026 0.00000 0.00820 0.00820 1.20722 D6 -2.99004 0.00026 0.00000 0.00820 0.00820 -2.98183 D7 1.21884 -0.00065 0.00000 0.00410 0.00411 1.22295 D8 -2.99003 0.00026 0.00000 0.00821 0.00820 -2.98182 D9 -0.89589 0.00026 0.00000 0.00821 0.00821 -0.88769 Item Value Threshold Converged? Maximum Force 0.000116 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.006450 0.001800 NO RMS Displacement 0.002887 0.001200 NO Predicted change in Energy=-2.514702D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.397401 -1.013749 1.032131 2 6 0 0.007936 -0.000731 1.089153 3 6 0 1.428334 0.000734 1.656934 4 1 0 1.761292 1.013750 1.895035 5 1 0 -0.669065 0.577813 1.722824 6 1 0 -0.027154 0.434694 0.088041 7 1 0 1.481978 -0.577814 2.582670 8 1 0 2.143840 -0.434696 0.955863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092591 0.000000 3 C 2.180106 1.529676 0.000000 4 H 3.084690 2.180109 1.092591 0.000000 5 H 1.756112 1.092970 2.176338 2.475143 0.000000 6 H 1.768156 1.092268 2.183619 2.607503 1.762115 7 H 2.475132 2.176332 1.092970 1.756114 2.588783 8 H 2.607494 2.183616 1.092268 1.768158 3.086396 6 7 8 6 H 0.000000 7 H 3.086394 0.000000 8 H 2.494427 1.762114 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7450801 19.9385118 19.9319468 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1945281254 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000493 0.000076 0.001233 Rot= 1.000000 -0.000006 -0.000000 0.000016 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8580588975 A.U. after 5 cycles NFock= 5 Conv=0.69D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000618130 -0.000160379 -0.001542734 2 6 -0.000619912 0.000245670 0.001542325 3 6 -0.000614039 -0.000245672 0.001544598 4 1 0.000615657 0.000160372 -0.001543755 5 1 0.000000343 -0.000000067 0.000000116 6 1 0.000000242 -0.000000564 0.000000042 7 1 -0.000000186 -0.000000006 -0.000000276 8 1 -0.000000235 0.000000644 -0.000000315 ------------------------------------------------------------------- Cartesian Forces: Max 0.001544598 RMS 0.000683812 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001319280 RMS 0.000388904 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 383 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.52D-06 DEPred=-2.51D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.92D-02 DXNew= 5.0454D-01 5.7638D-02 Trust test= 1.00D+00 RLast= 1.92D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01348 0.05304 0.05356 0.05417 0.15971 Eigenvalues --- 0.16000 0.16000 0.16000 0.16065 0.16541 Eigenvalues --- 0.28294 0.34631 0.34636 0.34636 0.34636 Eigenvalues --- 0.34640 0.354321000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.34849496D-02 Quartic linear search produced a step of 0.00058. Iteration 1 RMS(Cart)= 0.00000453 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06470 -0.00000 -0.00000 -0.00000 -0.00000 2.06470 R2 2.89067 0.00000 0.00000 0.00000 0.00000 2.89067 R3 2.06541 -0.00000 0.00000 -0.00000 -0.00000 2.06541 R4 2.06409 -0.00000 -0.00000 -0.00000 -0.00000 2.06409 R5 2.06470 -0.00000 -0.00000 -0.00000 -0.00000 2.06470 R6 2.06541 -0.00000 0.00000 -0.00000 -0.00000 2.06541 R7 2.06409 -0.00000 -0.00000 -0.00000 -0.00000 2.06409 A1 1.94415 -0.00000 0.00000 -0.00001 -0.00001 1.94414 A2 1.86632 0.00045 0.00000 0.00000 0.00000 1.86633 A3 1.88584 -0.00044 -0.00000 0.00000 0.00000 1.88584 A4 1.93849 0.00024 0.00000 0.00000 0.00000 1.93849 A5 1.94943 -0.00024 -0.00000 0.00000 0.00000 1.94943 A6 1.87598 0.00000 -0.00000 0.00001 0.00001 1.87599 A7 1.94416 -0.00000 0.00000 -0.00001 -0.00001 1.94415 A8 1.93848 0.00024 0.00000 0.00000 0.00000 1.93848 A9 1.94942 -0.00024 -0.00000 0.00000 0.00000 1.94943 A10 1.86633 0.00045 0.00000 0.00000 0.00000 1.86633 A11 1.88584 -0.00044 -0.00000 0.00000 0.00000 1.88584 A12 1.87598 0.00000 -0.00000 0.00001 0.00001 1.87599 D1 -2.94961 -0.00132 0.00000 0.00000 0.00000 -2.94961 D2 -0.87120 -0.00060 0.00000 -0.00000 -0.00000 -0.87120 D3 1.22294 -0.00059 0.00000 0.00000 0.00001 1.22295 D4 -0.87120 -0.00060 0.00000 -0.00000 -0.00000 -0.87120 D5 1.20722 0.00012 0.00000 -0.00001 -0.00000 1.20721 D6 -2.98183 0.00012 0.00000 0.00000 0.00001 -2.98183 D7 1.22295 -0.00059 0.00000 0.00000 0.00001 1.22296 D8 -2.98182 0.00012 0.00000 0.00000 0.00001 -2.98182 D9 -0.88769 0.00013 0.00000 0.00001 0.00001 -0.88767 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000013 0.001800 YES RMS Displacement 0.000005 0.001200 YES Predicted change in Energy=-4.124014D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0926 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5297 -DE/DX = 0.0 ! ! R3 R(2,5) 1.093 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0923 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0926 -DE/DX = 0.0 ! ! R6 R(3,7) 1.093 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0923 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.3918 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.9324 -DE/DX = 0.0004 ! ! A3 A(1,2,6) 108.0506 -DE/DX = -0.0004 ! ! A4 A(3,2,5) 111.067 -DE/DX = 0.0002 ! ! A5 A(3,2,6) 111.694 -DE/DX = -0.0002 ! ! A6 A(5,2,6) 107.4859 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.392 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.0666 -DE/DX = 0.0002 ! ! A9 A(2,3,8) 111.6938 -DE/DX = -0.0002 ! ! A10 A(4,3,7) 106.9327 -DE/DX = 0.0004 ! ! A11 A(4,3,8) 108.0509 -DE/DX = -0.0004 ! ! A12 A(7,3,8) 107.4859 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -169.0002 -DE/DX = -0.0013 ! ! D2 D(1,2,3,7) -49.9159 -DE/DX = -0.0006 ! ! D3 D(1,2,3,8) 70.0694 -DE/DX = -0.0006 ! ! D4 D(5,2,3,4) -49.916 -DE/DX = -0.0006 ! ! D5 D(5,2,3,7) 69.1683 -DE/DX = 0.0001 ! ! D6 D(5,2,3,8) -170.8464 -DE/DX = 0.0001 ! ! D7 D(6,2,3,4) 70.0697 -DE/DX = -0.0006 ! ! D8 D(6,2,3,7) -170.846 -DE/DX = 0.0001 ! ! D9 D(6,2,3,8) -50.8607 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00085657 RMS(Int)= 0.00126615 Iteration 2 RMS(Cart)= 0.00000104 RMS(Int)= 0.00126615 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126615 Iteration 1 RMS(Cart)= 0.00050437 RMS(Int)= 0.00074558 Iteration 2 RMS(Cart)= 0.00029707 RMS(Int)= 0.00083093 Iteration 3 RMS(Cart)= 0.00017497 RMS(Int)= 0.00094639 Iteration 4 RMS(Cart)= 0.00010306 RMS(Int)= 0.00102967 Iteration 5 RMS(Cart)= 0.00006070 RMS(Int)= 0.00108272 Iteration 6 RMS(Cart)= 0.00003575 RMS(Int)= 0.00111515 Iteration 7 RMS(Cart)= 0.00002106 RMS(Int)= 0.00113462 Iteration 8 RMS(Cart)= 0.00001240 RMS(Int)= 0.00114621 Iteration 9 RMS(Cart)= 0.00000730 RMS(Int)= 0.00115308 Iteration 10 RMS(Cart)= 0.00000430 RMS(Int)= 0.00115714 Iteration 11 RMS(Cart)= 0.00000253 RMS(Int)= 0.00115953 Iteration 12 RMS(Cart)= 0.00000149 RMS(Int)= 0.00116094 Iteration 13 RMS(Cart)= 0.00000088 RMS(Int)= 0.00116178 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.398367 -1.013480 1.034911 2 6 0 0.008483 -0.000843 1.087782 3 6 0 1.428883 0.000846 1.655564 4 1 0 1.760076 1.013482 1.897715 5 1 0 -0.667388 0.577659 1.722696 6 1 0 -0.028414 0.434636 0.086759 7 1 0 1.480852 -0.577660 2.581422 8 1 0 2.145636 -0.434638 0.955803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092592 0.000000 3 C 2.180117 1.529678 0.000000 4 H 3.084134 2.180120 1.092592 0.000000 5 H 1.754179 1.092970 2.175218 2.472479 0.000000 6 H 1.770000 1.092268 2.184728 2.610233 1.762110 7 H 2.472468 2.175212 1.092969 1.754181 2.585944 8 H 2.610224 2.184724 1.092268 1.770002 3.086418 6 7 8 6 H 0.000000 7 H 3.086416 0.000000 8 H 2.497472 1.762110 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7465327 19.9396408 19.9307174 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1945943747 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000575 -0.000105 -0.001439 Rot= 1.000000 0.000009 -0.000000 -0.000022 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8580277903 A.U. after 6 cycles NFock= 6 Conv=0.28D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000740380 -0.000197926 -0.001861438 2 6 -0.000772749 0.000299865 0.001906117 3 6 -0.000754032 -0.000299874 0.001913490 4 1 0.000746778 0.000197938 -0.001858905 5 1 -0.000004463 0.000171965 -0.000047337 6 1 0.000020076 -0.000168264 -0.000003812 7 1 0.000035991 -0.000172045 -0.000031341 8 1 -0.000011981 0.000168342 -0.000016775 ------------------------------------------------------------------- Cartesian Forces: Max 0.001913490 RMS 0.000838306 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001611700 RMS 0.000478336 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 384 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01348 0.05287 0.05356 0.05434 0.15972 Eigenvalues --- 0.16000 0.16000 0.16000 0.16065 0.16541 Eigenvalues --- 0.28294 0.34631 0.34636 0.34636 0.34636 Eigenvalues --- 0.34640 0.354321000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.05865189D-06 EMin= 1.34836832D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00289298 RMS(Int)= 0.00000668 Iteration 2 RMS(Cart)= 0.00000602 RMS(Int)= 0.00000129 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000129 Iteration 1 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06470 -0.00000 0.00000 -0.00002 -0.00002 2.06468 R2 2.89067 0.00002 0.00000 0.00015 0.00015 2.89083 R3 2.06541 0.00007 0.00000 0.00002 0.00002 2.06543 R4 2.06409 -0.00006 0.00000 -0.00004 -0.00004 2.06405 R5 2.06470 -0.00000 0.00000 -0.00002 -0.00002 2.06468 R6 2.06541 0.00007 0.00000 0.00002 0.00002 2.06543 R7 2.06409 -0.00006 0.00000 -0.00004 -0.00004 2.06405 A1 1.94417 0.00000 0.00000 0.00005 0.00005 1.94421 A2 1.86336 0.00059 0.00000 0.00252 0.00251 1.86587 A3 1.88871 -0.00057 0.00000 -0.00252 -0.00253 1.88619 A4 1.93692 0.00030 0.00000 0.00139 0.00139 1.93831 A5 1.95099 -0.00030 0.00000 -0.00130 -0.00130 1.94969 A6 1.87598 -0.00000 0.00000 -0.00006 -0.00005 1.87592 A7 1.94417 0.00000 0.00000 0.00005 0.00005 1.94422 A8 1.93691 0.00030 0.00000 0.00139 0.00139 1.93830 A9 1.95098 -0.00030 0.00000 -0.00130 -0.00130 1.94969 A10 1.86336 0.00059 0.00000 0.00252 0.00251 1.86587 A11 1.88872 -0.00057 0.00000 -0.00252 -0.00253 1.88619 A12 1.87598 -0.00000 0.00000 -0.00006 -0.00005 1.87592 D1 -2.94089 -0.00161 0.00000 0.00000 0.00000 -2.94088 D2 -0.86723 -0.00067 0.00000 0.00411 0.00411 -0.86312 D3 1.22688 -0.00067 0.00000 0.00411 0.00411 1.23100 D4 -0.86723 -0.00067 0.00000 0.00411 0.00411 -0.86312 D5 1.20642 0.00026 0.00000 0.00822 0.00822 1.21464 D6 -2.98265 0.00026 0.00000 0.00822 0.00822 -2.97443 D7 1.22689 -0.00067 0.00000 0.00411 0.00411 1.23100 D8 -2.98264 0.00026 0.00000 0.00822 0.00822 -2.97442 D9 -0.88853 0.00027 0.00000 0.00823 0.00823 -0.88030 Item Value Threshold Converged? Maximum Force 0.000117 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.006468 0.001800 NO RMS Displacement 0.002893 0.001200 NO Predicted change in Energy=-2.521969D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.399022 -1.013323 1.036013 2 6 0 0.007975 -0.000757 1.088944 3 6 0 1.428450 0.000761 1.656756 4 1 0 1.759791 1.013325 1.898964 5 1 0 -0.668106 0.580931 1.720731 6 1 0 -0.026814 0.431213 0.086349 7 1 0 1.482727 -0.580931 2.580493 8 1 0 2.144760 -0.431215 0.954402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092583 0.000000 3 C 2.180216 1.529760 0.000000 4 H 3.084227 2.180219 1.092583 0.000000 5 H 1.755816 1.092978 2.176291 2.472532 0.000000 6 H 1.768357 1.092248 2.183864 2.610820 1.762066 7 H 2.472521 2.176284 1.092978 1.755818 2.591370 8 H 2.610811 2.183861 1.092247 1.768359 3.086084 6 7 8 6 H 0.000000 7 H 3.086082 0.000000 8 H 2.492595 1.762065 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7492835 19.9367397 19.9295953 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1935426971 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000494 0.000080 0.001236 Rot= 1.000000 -0.000007 -0.000000 0.000017 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8580303155 A.U. after 5 cycles NFock= 5 Conv=0.71D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000643392 -0.000174561 -0.001605744 2 6 -0.000645212 0.000267312 0.001605327 3 6 -0.000639138 -0.000267314 0.001607679 4 1 0.000640791 0.000174554 -0.001606818 5 1 0.000000359 -0.000000066 0.000000135 6 1 0.000000263 -0.000000586 0.000000032 7 1 -0.000000210 -0.000000004 -0.000000273 8 1 -0.000000244 0.000000665 -0.000000338 ------------------------------------------------------------------- Cartesian Forces: Max 0.001607679 RMS 0.000712250 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001373778 RMS 0.000404960 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 384 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.53D-06 DEPred=-2.52D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.93D-02 DXNew= 5.0454D-01 5.7764D-02 Trust test= 1.00D+00 RLast= 1.93D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01347 0.05301 0.05355 0.05419 0.15971 Eigenvalues --- 0.16000 0.16000 0.16000 0.16065 0.16541 Eigenvalues --- 0.28293 0.34631 0.34636 0.34636 0.34636 Eigenvalues --- 0.34640 0.354321000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.34653414D-02 Quartic linear search produced a step of 0.00059. Iteration 1 RMS(Cart)= 0.00000475 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06468 -0.00000 -0.00000 -0.00000 -0.00000 2.06468 R2 2.89083 0.00000 0.00000 0.00000 0.00000 2.89083 R3 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R4 2.06405 -0.00000 -0.00000 -0.00000 -0.00000 2.06405 R5 2.06468 -0.00000 -0.00000 -0.00000 -0.00000 2.06468 R6 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R7 2.06405 -0.00000 -0.00000 -0.00000 -0.00000 2.06405 A1 1.94421 -0.00001 0.00000 -0.00001 -0.00001 1.94420 A2 1.86587 0.00047 0.00000 0.00000 0.00000 1.86587 A3 1.88619 -0.00045 -0.00000 0.00000 0.00000 1.88619 A4 1.93831 0.00025 0.00000 0.00000 0.00000 1.93831 A5 1.94969 -0.00025 -0.00000 0.00000 0.00000 1.94969 A6 1.87592 0.00000 -0.00000 0.00001 0.00001 1.87593 A7 1.94422 -0.00001 0.00000 -0.00001 -0.00001 1.94420 A8 1.93830 0.00025 0.00000 0.00000 0.00000 1.93830 A9 1.94969 -0.00025 -0.00000 0.00000 0.00000 1.94969 A10 1.86587 0.00047 0.00000 0.00000 0.00000 1.86588 A11 1.88619 -0.00045 -0.00000 0.00000 0.00000 1.88620 A12 1.87592 0.00000 -0.00000 0.00001 0.00001 1.87593 D1 -2.94088 -0.00137 0.00000 0.00000 0.00000 -2.94088 D2 -0.86312 -0.00062 0.00000 -0.00000 -0.00000 -0.86312 D3 1.23100 -0.00062 0.00000 0.00000 0.00001 1.23100 D4 -0.86312 -0.00062 0.00000 -0.00000 -0.00000 -0.86312 D5 1.21464 0.00012 0.00000 -0.00001 -0.00000 1.21464 D6 -2.97443 0.00013 0.00000 0.00000 0.00001 -2.97442 D7 1.23100 -0.00062 0.00000 0.00000 0.00001 1.23101 D8 -2.97442 0.00013 0.00000 0.00000 0.00001 -2.97442 D9 -0.88030 0.00014 0.00000 0.00001 0.00001 -0.88029 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000013 0.001800 YES RMS Displacement 0.000005 0.001200 YES Predicted change in Energy=-4.293925D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0926 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5298 -DE/DX = 0.0 ! ! R3 R(2,5) 1.093 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0922 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0926 -DE/DX = 0.0 ! ! R6 R(3,7) 1.093 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0922 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.3952 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.9064 -DE/DX = 0.0005 ! ! A3 A(1,2,6) 108.0707 -DE/DX = -0.0005 ! ! A4 A(3,2,5) 111.0568 -DE/DX = 0.0002 ! ! A5 A(3,2,6) 111.709 -DE/DX = -0.0002 ! ! A6 A(5,2,6) 107.4824 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.3954 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.0564 -DE/DX = 0.0002 ! ! A9 A(2,3,8) 111.7088 -DE/DX = -0.0002 ! ! A10 A(4,3,7) 106.9067 -DE/DX = 0.0005 ! ! A11 A(4,3,8) 108.0709 -DE/DX = -0.0005 ! ! A12 A(7,3,8) 107.4825 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -168.5002 -DE/DX = -0.0014 ! ! D2 D(1,2,3,7) -49.4531 -DE/DX = -0.0006 ! ! D3 D(1,2,3,8) 70.5309 -DE/DX = -0.0006 ! ! D4 D(5,2,3,4) -49.4533 -DE/DX = -0.0006 ! ! D5 D(5,2,3,7) 69.5938 -DE/DX = 0.0001 ! ! D6 D(5,2,3,8) -170.4222 -DE/DX = 0.0001 ! ! D7 D(6,2,3,4) 70.5312 -DE/DX = -0.0006 ! ! D8 D(6,2,3,7) -170.4217 -DE/DX = 0.0001 ! ! D9 D(6,2,3,8) -50.4377 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00085645 RMS(Int)= 0.00126613 Iteration 2 RMS(Cart)= 0.00000104 RMS(Int)= 0.00126613 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126613 Iteration 1 RMS(Cart)= 0.00050428 RMS(Int)= 0.00074554 Iteration 2 RMS(Cart)= 0.00029701 RMS(Int)= 0.00083089 Iteration 3 RMS(Cart)= 0.00017493 RMS(Int)= 0.00094634 Iteration 4 RMS(Cart)= 0.00010303 RMS(Int)= 0.00102961 Iteration 5 RMS(Cart)= 0.00006068 RMS(Int)= 0.00108266 Iteration 6 RMS(Cart)= 0.00003574 RMS(Int)= 0.00111508 Iteration 7 RMS(Cart)= 0.00002105 RMS(Int)= 0.00113455 Iteration 8 RMS(Cart)= 0.00001240 RMS(Int)= 0.00114614 Iteration 9 RMS(Cart)= 0.00000730 RMS(Int)= 0.00115300 Iteration 10 RMS(Cart)= 0.00000430 RMS(Int)= 0.00115706 Iteration 11 RMS(Cart)= 0.00000253 RMS(Int)= 0.00115945 Iteration 12 RMS(Cart)= 0.00000149 RMS(Int)= 0.00116086 Iteration 13 RMS(Cart)= 0.00000088 RMS(Int)= 0.00116169 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.399981 -1.013043 1.038794 2 6 0 0.008522 -0.000875 1.087573 3 6 0 1.428999 0.000878 1.655387 4 1 0 1.758569 1.013044 1.901640 5 1 0 -0.666433 0.580772 1.720601 6 1 0 -0.028075 0.431151 0.085067 7 1 0 1.481604 -0.580772 2.579246 8 1 0 2.146558 -0.431153 0.954343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092583 0.000000 3 C 2.180227 1.529762 0.000000 4 H 3.083646 2.180230 1.092583 0.000000 5 H 1.753882 1.092978 2.175170 2.469872 0.000000 6 H 1.770199 1.092247 2.184972 2.613548 1.762061 7 H 2.469861 2.175164 1.092978 1.753885 2.588536 8 H 2.613539 2.184969 1.092247 1.770201 3.086108 6 7 8 6 H 0.000000 7 H 3.086106 0.000000 8 H 2.495644 1.762061 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7507814 19.9379213 19.9283152 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1936127498 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000575 -0.000109 -0.001438 Rot= 1.000000 0.000009 -0.000000 -0.000023 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8579980528 A.U. after 6 cycles NFock= 6 Conv=0.28D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000765363 -0.000213719 -0.001924276 2 6 -0.000798327 0.000323952 0.001968932 3 6 -0.000778803 -0.000323964 0.001976629 4 1 0.000771996 0.000213732 -0.001921652 5 1 -0.000004339 0.000172010 -0.000048172 6 1 0.000019846 -0.000168216 -0.000003233 7 1 0.000036478 -0.000172087 -0.000032030 8 1 -0.000012215 0.000168292 -0.000016199 ------------------------------------------------------------------- Cartesian Forces: Max 0.001976629 RMS 0.000866688 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001666214 RMS 0.000494294 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 385 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01346 0.05284 0.05355 0.05435 0.15972 Eigenvalues --- 0.16000 0.16000 0.16000 0.16065 0.16541 Eigenvalues --- 0.28293 0.34631 0.34636 0.34636 0.34636 Eigenvalues --- 0.34640 0.354321000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.07445314D-06 EMin= 1.34640279D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00289954 RMS(Int)= 0.00000671 Iteration 2 RMS(Cart)= 0.00000604 RMS(Int)= 0.00000130 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000130 Iteration 1 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06468 -0.00000 0.00000 -0.00002 -0.00002 2.06467 R2 2.89083 0.00002 0.00000 0.00016 0.00016 2.89099 R3 2.06543 0.00007 0.00000 0.00002 0.00002 2.06544 R4 2.06405 -0.00006 0.00000 -0.00004 -0.00004 2.06401 R5 2.06468 -0.00000 0.00000 -0.00002 -0.00002 2.06467 R6 2.06543 0.00007 0.00000 0.00002 0.00002 2.06544 R7 2.06405 -0.00006 0.00000 -0.00004 -0.00004 2.06401 A1 1.94422 0.00000 0.00000 0.00005 0.00005 1.94427 A2 1.86290 0.00061 0.00000 0.00252 0.00252 1.86542 A3 1.88906 -0.00059 0.00000 -0.00253 -0.00253 1.88653 A4 1.93674 0.00031 0.00000 0.00139 0.00139 1.93814 A5 1.95125 -0.00031 0.00000 -0.00130 -0.00130 1.94995 A6 1.87592 -0.00000 0.00000 -0.00006 -0.00006 1.87586 A7 1.94423 0.00000 0.00000 0.00005 0.00005 1.94428 A8 1.93674 0.00031 0.00000 0.00139 0.00139 1.93813 A9 1.95124 -0.00031 0.00000 -0.00130 -0.00130 1.94995 A10 1.86290 0.00061 0.00000 0.00252 0.00252 1.86542 A11 1.88907 -0.00059 0.00000 -0.00253 -0.00253 1.88654 A12 1.87592 -0.00000 0.00000 -0.00006 -0.00006 1.87586 D1 -2.93216 -0.00167 0.00000 0.00000 0.00000 -2.93216 D2 -0.85915 -0.00070 0.00000 0.00412 0.00412 -0.85503 D3 1.23494 -0.00070 0.00000 0.00412 0.00412 1.23906 D4 -0.85916 -0.00070 0.00000 0.00412 0.00412 -0.85504 D5 1.21385 0.00027 0.00000 0.00824 0.00824 1.22209 D6 -2.97525 0.00027 0.00000 0.00824 0.00824 -2.96701 D7 1.23494 -0.00070 0.00000 0.00412 0.00412 1.23907 D8 -2.97524 0.00027 0.00000 0.00824 0.00824 -2.96700 D9 -0.88115 0.00027 0.00000 0.00825 0.00824 -0.87290 Item Value Threshold Converged? Maximum Force 0.000117 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.006487 0.001800 NO RMS Displacement 0.002899 0.001200 NO Predicted change in Energy=-2.529579D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.400645 -1.012879 1.039895 2 6 0 0.008010 -0.000785 1.088737 3 6 0 1.428567 0.000788 1.656582 4 1 0 1.758291 1.012880 1.902895 5 1 0 -0.667149 0.584046 1.718619 6 1 0 -0.026478 0.427718 0.084668 7 1 0 1.483489 -0.584046 2.578303 8 1 0 2.145676 -0.427720 0.952953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092574 0.000000 3 C 2.180330 1.529847 0.000000 4 H 3.083743 2.180333 1.092574 0.000000 5 H 1.755522 1.092986 2.176250 2.469943 0.000000 6 H 1.768553 1.092227 2.184111 2.614147 1.762014 7 H 2.469931 2.176244 1.092986 1.755524 2.593981 8 H 2.614138 2.184107 1.092226 1.768555 3.085757 6 7 8 6 H 0.000000 7 H 3.085755 0.000000 8 H 2.490772 1.762014 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7536567 19.9348921 19.9271482 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1925161157 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000495 0.000084 0.001238 Rot= 1.000000 -0.000007 -0.000000 0.000017 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8580005858 A.U. after 5 cycles NFock= 5 Conv=0.74D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000668278 -0.000189241 -0.001667810 2 6 -0.000670137 0.000289714 0.001667386 3 6 -0.000663860 -0.000289716 0.001669820 4 1 0.000665548 0.000189235 -0.001668941 5 1 0.000000376 -0.000000064 0.000000153 6 1 0.000000285 -0.000000610 0.000000021 7 1 -0.000000235 -0.000000002 -0.000000270 8 1 -0.000000254 0.000000685 -0.000000360 ------------------------------------------------------------------- Cartesian Forces: Max 0.001669820 RMS 0.000740334 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001427546 RMS 0.000420800 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 385 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.53D-06 DEPred=-2.53D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.93D-02 DXNew= 5.0454D-01 5.7896D-02 Trust test= 1.00D+00 RLast= 1.93D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01344 0.05298 0.05355 0.05421 0.15971 Eigenvalues --- 0.16000 0.16000 0.16000 0.16065 0.16541 Eigenvalues --- 0.28293 0.34632 0.34636 0.34636 0.34636 Eigenvalues --- 0.34640 0.354331000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.34449541D-02 Quartic linear search produced a step of 0.00059. Iteration 1 RMS(Cart)= 0.00000497 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06467 -0.00000 -0.00000 -0.00000 -0.00000 2.06467 R2 2.89099 0.00000 0.00000 0.00000 0.00000 2.89100 R3 2.06544 -0.00000 0.00000 -0.00000 -0.00000 2.06544 R4 2.06401 -0.00000 -0.00000 -0.00000 -0.00000 2.06401 R5 2.06467 -0.00000 -0.00000 -0.00000 -0.00000 2.06466 R6 2.06544 -0.00000 0.00000 -0.00000 -0.00000 2.06544 R7 2.06401 -0.00000 -0.00000 -0.00000 -0.00000 2.06401 A1 1.94427 -0.00001 0.00000 -0.00001 -0.00001 1.94426 A2 1.86542 0.00049 0.00000 0.00000 0.00000 1.86542 A3 1.88653 -0.00047 -0.00000 0.00000 0.00000 1.88653 A4 1.93814 0.00026 0.00000 0.00000 0.00000 1.93814 A5 1.94995 -0.00025 -0.00000 0.00000 0.00000 1.94995 A6 1.87586 0.00000 -0.00000 0.00001 0.00001 1.87587 A7 1.94428 -0.00001 0.00000 -0.00001 -0.00001 1.94426 A8 1.93813 0.00026 0.00000 0.00000 0.00000 1.93813 A9 1.94995 -0.00025 -0.00000 0.00000 0.00000 1.94995 A10 1.86542 0.00049 0.00000 0.00000 0.00000 1.86543 A11 1.88654 -0.00047 -0.00000 0.00000 0.00000 1.88654 A12 1.87586 0.00000 -0.00000 0.00001 0.00001 1.87587 D1 -2.93216 -0.00143 0.00000 0.00000 0.00000 -2.93216 D2 -0.85503 -0.00065 0.00000 -0.00000 -0.00000 -0.85504 D3 1.23906 -0.00064 0.00000 0.00001 0.00001 1.23907 D4 -0.85504 -0.00065 0.00000 -0.00000 -0.00000 -0.85504 D5 1.22209 0.00013 0.00000 -0.00001 -0.00000 1.22208 D6 -2.96701 0.00014 0.00000 0.00000 0.00001 -2.96700 D7 1.23907 -0.00064 0.00000 0.00001 0.00001 1.23907 D8 -2.96700 0.00014 0.00000 0.00000 0.00001 -2.96699 D9 -0.87290 0.00014 0.00000 0.00001 0.00002 -0.87289 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000014 0.001800 YES RMS Displacement 0.000005 0.001200 YES Predicted change in Energy=-4.461382D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0926 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5298 -DE/DX = 0.0 ! ! R3 R(2,5) 1.093 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0922 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0926 -DE/DX = 0.0 ! ! R6 R(3,7) 1.093 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0922 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.3987 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.8806 -DE/DX = 0.0005 ! ! A3 A(1,2,6) 108.0903 -DE/DX = -0.0005 ! ! A4 A(3,2,5) 111.047 -DE/DX = 0.0003 ! ! A5 A(3,2,6) 111.7239 -DE/DX = -0.0003 ! ! A6 A(5,2,6) 107.4788 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.3989 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.0465 -DE/DX = 0.0003 ! ! A9 A(2,3,8) 111.7237 -DE/DX = -0.0003 ! ! A10 A(4,3,7) 106.8809 -DE/DX = 0.0005 ! ! A11 A(4,3,8) 108.0906 -DE/DX = -0.0005 ! ! A12 A(7,3,8) 107.4789 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -168.0002 -DE/DX = -0.0014 ! ! D2 D(1,2,3,7) -48.9899 -DE/DX = -0.0006 ! ! D3 D(1,2,3,8) 70.9929 -DE/DX = -0.0006 ! ! D4 D(5,2,3,4) -48.99 -DE/DX = -0.0006 ! ! D5 D(5,2,3,7) 70.0203 -DE/DX = 0.0001 ! ! D6 D(5,2,3,8) -169.9969 -DE/DX = 0.0001 ! ! D7 D(6,2,3,4) 70.9932 -DE/DX = -0.0006 ! ! D8 D(6,2,3,7) -169.9965 -DE/DX = 0.0001 ! ! D9 D(6,2,3,8) -50.0137 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00085632 RMS(Int)= 0.00126611 Iteration 2 RMS(Cart)= 0.00000104 RMS(Int)= 0.00126611 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126611 Iteration 1 RMS(Cart)= 0.00050419 RMS(Int)= 0.00074551 Iteration 2 RMS(Cart)= 0.00029694 RMS(Int)= 0.00083086 Iteration 3 RMS(Cart)= 0.00017488 RMS(Int)= 0.00094630 Iteration 4 RMS(Cart)= 0.00010300 RMS(Int)= 0.00102955 Iteration 5 RMS(Cart)= 0.00006066 RMS(Int)= 0.00108260 Iteration 6 RMS(Cart)= 0.00003573 RMS(Int)= 0.00111501 Iteration 7 RMS(Cart)= 0.00002104 RMS(Int)= 0.00113447 Iteration 8 RMS(Cart)= 0.00001239 RMS(Int)= 0.00114606 Iteration 9 RMS(Cart)= 0.00000730 RMS(Int)= 0.00115292 Iteration 10 RMS(Cart)= 0.00000430 RMS(Int)= 0.00115697 Iteration 11 RMS(Cart)= 0.00000253 RMS(Int)= 0.00115937 Iteration 12 RMS(Cart)= 0.00000149 RMS(Int)= 0.00116078 Iteration 13 RMS(Cart)= 0.00000088 RMS(Int)= 0.00116161 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.401598 -1.012587 1.042677 2 6 0 0.008557 -0.000907 1.087367 3 6 0 1.429115 0.000911 1.655213 4 1 0 1.757064 1.012588 1.905568 5 1 0 -0.665480 0.583882 1.718488 6 1 0 -0.027741 0.427651 0.083386 7 1 0 1.482370 -0.583883 2.577058 8 1 0 2.147475 -0.427653 0.952895 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092574 0.000000 3 C 2.180342 1.529849 0.000000 4 H 3.083137 2.180344 1.092574 0.000000 5 H 1.753587 1.092986 2.175130 2.467287 0.000000 6 H 1.770393 1.092227 2.185219 2.616874 1.762010 7 H 2.467275 2.175123 1.092985 1.753589 2.591153 8 H 2.616865 2.185215 1.092226 1.770396 3.085782 6 7 8 6 H 0.000000 7 H 3.085780 0.000000 8 H 2.493824 1.762010 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7551990 19.9361262 19.9258177 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1925899315 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000575 -0.000114 -0.001438 Rot= 1.000000 0.000010 -0.000000 -0.000024 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8579671832 A.U. after 6 cycles NFock= 6 Conv=0.28D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000789968 -0.000230005 -0.001986160 2 6 -0.000823525 0.000348803 0.002030802 3 6 -0.000803198 -0.000348817 0.002038823 4 1 0.000796830 0.000230019 -0.001983451 5 1 -0.000004216 0.000172053 -0.000049013 6 1 0.000019623 -0.000168170 -0.000002655 7 1 0.000036971 -0.000172126 -0.000032722 8 1 -0.000012453 0.000168242 -0.000015625 ------------------------------------------------------------------- Cartesian Forces: Max 0.002038823 RMS 0.000894725 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001720000 RMS 0.000510044 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 386 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01344 0.05281 0.05355 0.05437 0.15972 Eigenvalues --- 0.16000 0.16000 0.16000 0.16065 0.16541 Eigenvalues --- 0.28293 0.34632 0.34636 0.34636 0.34636 Eigenvalues --- 0.34640 0.354331000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.09093427D-06 EMin= 1.34435943D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00290637 RMS(Int)= 0.00000674 Iteration 2 RMS(Cart)= 0.00000607 RMS(Int)= 0.00000131 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000131 Iteration 1 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06467 -0.00000 0.00000 -0.00002 -0.00002 2.06465 R2 2.89100 0.00002 0.00000 0.00017 0.00017 2.89116 R3 2.06544 0.00007 0.00000 0.00001 0.00001 2.06546 R4 2.06401 -0.00006 0.00000 -0.00004 -0.00004 2.06397 R5 2.06467 -0.00000 0.00000 -0.00002 -0.00002 2.06465 R6 2.06544 0.00007 0.00000 0.00001 0.00001 2.06546 R7 2.06401 -0.00006 0.00000 -0.00004 -0.00004 2.06397 A1 1.94429 0.00000 0.00000 0.00005 0.00005 1.94434 A2 1.86245 0.00062 0.00000 0.00253 0.00252 1.86497 A3 1.88940 -0.00061 0.00000 -0.00254 -0.00254 1.88687 A4 1.93657 0.00032 0.00000 0.00140 0.00140 1.93797 A5 1.95151 -0.00032 0.00000 -0.00130 -0.00130 1.95021 A6 1.87585 -0.00000 0.00000 -0.00006 -0.00006 1.87579 A7 1.94429 0.00000 0.00000 0.00005 0.00005 1.94434 A8 1.93656 0.00032 0.00000 0.00140 0.00140 1.93796 A9 1.95150 -0.00032 0.00000 -0.00130 -0.00130 1.95020 A10 1.86245 0.00062 0.00000 0.00253 0.00252 1.86498 A11 1.88941 -0.00061 0.00000 -0.00254 -0.00254 1.88687 A12 1.87585 -0.00000 0.00000 -0.00006 -0.00006 1.87579 D1 -2.92343 -0.00172 0.00000 0.00000 0.00000 -2.92343 D2 -0.85107 -0.00072 0.00000 0.00413 0.00413 -0.84694 D3 1.24300 -0.00072 0.00000 0.00413 0.00413 1.24713 D4 -0.85107 -0.00072 0.00000 0.00413 0.00413 -0.84694 D5 1.22129 0.00027 0.00000 0.00826 0.00826 1.22955 D6 -2.96783 0.00027 0.00000 0.00826 0.00826 -2.95956 D7 1.24300 -0.00072 0.00000 0.00413 0.00413 1.24714 D8 -2.96782 0.00027 0.00000 0.00826 0.00826 -2.95956 D9 -0.87375 0.00028 0.00000 0.00827 0.00826 -0.86549 Item Value Threshold Converged? Maximum Force 0.000117 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.006505 0.001800 NO RMS Displacement 0.002906 0.001200 NO Predicted change in Energy=-2.537533D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.402271 -1.012415 1.043776 2 6 0 0.008043 -0.000814 1.088533 3 6 0 1.428684 0.000817 1.656412 4 1 0 1.756793 1.012416 1.906828 5 1 0 -0.666194 0.587158 1.716489 6 1 0 -0.026146 0.424209 0.082998 7 1 0 1.484265 -0.587159 2.576101 8 1 0 2.146587 -0.424211 0.951514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092565 0.000000 3 C 2.180449 1.529938 0.000000 4 H 3.083238 2.180452 1.092565 0.000000 5 H 1.755230 1.092993 2.176217 2.467375 0.000000 6 H 1.768743 1.092206 2.184359 2.617483 1.761961 7 H 2.467363 2.176210 1.092993 1.755232 2.596618 8 H 2.617474 2.184356 1.092206 1.768746 3.085415 6 7 8 6 H 0.000000 7 H 3.085413 0.000000 8 H 2.488956 1.761961 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7581976 19.9329696 19.9246068 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1914487423 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000496 0.000088 0.001241 Rot= 1.000000 -0.000007 -0.000000 0.000018 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8579697242 A.U. after 5 cycles NFock= 5 Conv=0.76D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000692773 -0.000204402 -0.001728893 2 6 -0.000694671 0.000312849 0.001728463 3 6 -0.000688187 -0.000312851 0.001730979 4 1 0.000689912 0.000204396 -0.001730084 5 1 0.000000393 -0.000000061 0.000000171 6 1 0.000000307 -0.000000633 0.000000010 7 1 -0.000000260 -0.000000000 -0.000000266 8 1 -0.000000265 0.000000704 -0.000000381 ------------------------------------------------------------------- Cartesian Forces: Max 0.001730979 RMS 0.000768048 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001480553 RMS 0.000436414 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 386 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.54D-06 DEPred=-2.54D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.93D-02 DXNew= 5.0454D-01 5.8033D-02 Trust test= 1.00D+00 RLast= 1.93D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01342 0.05295 0.05355 0.05423 0.15971 Eigenvalues --- 0.16000 0.16000 0.16000 0.16065 0.16541 Eigenvalues --- 0.28292 0.34632 0.34636 0.34636 0.34636 Eigenvalues --- 0.34640 0.354331000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.34238007D-02 Quartic linear search produced a step of 0.00060. Iteration 1 RMS(Cart)= 0.00000519 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06465 -0.00000 -0.00000 -0.00000 -0.00000 2.06465 R2 2.89116 0.00000 0.00000 0.00000 0.00000 2.89117 R3 2.06546 -0.00000 0.00000 -0.00000 -0.00000 2.06546 R4 2.06397 -0.00000 -0.00000 -0.00000 -0.00000 2.06397 R5 2.06465 -0.00000 -0.00000 -0.00000 -0.00000 2.06465 R6 2.06546 -0.00000 0.00000 -0.00000 -0.00000 2.06546 R7 2.06397 -0.00000 -0.00000 -0.00000 -0.00000 2.06397 A1 1.94434 -0.00001 0.00000 -0.00001 -0.00001 1.94432 A2 1.86497 0.00050 0.00000 0.00000 0.00000 1.86498 A3 1.88687 -0.00049 -0.00000 0.00000 0.00000 1.88687 A4 1.93797 0.00027 0.00000 0.00000 0.00000 1.93797 A5 1.95021 -0.00026 -0.00000 0.00000 0.00000 1.95021 A6 1.87579 0.00000 -0.00000 0.00001 0.00001 1.87580 A7 1.94434 -0.00001 0.00000 -0.00001 -0.00001 1.94433 A8 1.93796 0.00027 0.00000 0.00000 0.00000 1.93796 A9 1.95020 -0.00026 -0.00000 0.00000 0.00000 1.95020 A10 1.86498 0.00050 0.00000 0.00000 0.00000 1.86498 A11 1.88687 -0.00049 -0.00000 0.00000 0.00000 1.88687 A12 1.87579 0.00000 -0.00000 0.00001 0.00001 1.87580 D1 -2.92343 -0.00148 0.00000 0.00000 0.00000 -2.92343 D2 -0.84694 -0.00067 0.00000 -0.00000 -0.00000 -0.84694 D3 1.24713 -0.00067 0.00000 0.00001 0.00001 1.24714 D4 -0.84694 -0.00067 0.00000 -0.00000 -0.00000 -0.84694 D5 1.22955 0.00013 0.00000 -0.00001 -0.00000 1.22955 D6 -2.95956 0.00014 0.00000 0.00000 0.00001 -2.95956 D7 1.24714 -0.00067 0.00000 0.00001 0.00001 1.24715 D8 -2.95956 0.00014 0.00000 0.00000 0.00001 -2.95955 D9 -0.86549 0.00015 0.00000 0.00001 0.00002 -0.86547 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000015 0.001800 YES RMS Displacement 0.000005 0.001200 YES Predicted change in Energy=-4.626272D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0926 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5299 -DE/DX = 0.0 ! ! R3 R(2,5) 1.093 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0922 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0926 -DE/DX = 0.0 ! ! R6 R(3,7) 1.093 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0922 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.4023 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.855 -DE/DX = 0.0005 ! ! A3 A(1,2,6) 108.1095 -DE/DX = -0.0005 ! ! A4 A(3,2,5) 111.0374 -DE/DX = 0.0003 ! ! A5 A(3,2,6) 111.7387 -DE/DX = -0.0003 ! ! A6 A(5,2,6) 107.4751 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.4025 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.0369 -DE/DX = 0.0003 ! ! A9 A(2,3,8) 111.7385 -DE/DX = -0.0003 ! ! A10 A(4,3,7) 106.8553 -DE/DX = 0.0005 ! ! A11 A(4,3,8) 108.1098 -DE/DX = -0.0005 ! ! A12 A(7,3,8) 107.4751 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -167.5002 -DE/DX = -0.0015 ! ! D2 D(1,2,3,7) -48.526 -DE/DX = -0.0007 ! ! D3 D(1,2,3,8) 71.4554 -DE/DX = -0.0007 ! ! D4 D(5,2,3,4) -48.5261 -DE/DX = -0.0007 ! ! D5 D(5,2,3,7) 70.448 -DE/DX = 0.0001 ! ! D6 D(5,2,3,8) -169.5705 -DE/DX = 0.0001 ! ! D7 D(6,2,3,4) 71.4558 -DE/DX = -0.0007 ! ! D8 D(6,2,3,7) -169.5701 -DE/DX = 0.0001 ! ! D9 D(6,2,3,8) -49.5886 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00085618 RMS(Int)= 0.00126609 Iteration 2 RMS(Cart)= 0.00000104 RMS(Int)= 0.00126609 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126609 Iteration 1 RMS(Cart)= 0.00050409 RMS(Int)= 0.00074547 Iteration 2 RMS(Cart)= 0.00029687 RMS(Int)= 0.00083081 Iteration 3 RMS(Cart)= 0.00017484 RMS(Int)= 0.00094625 Iteration 4 RMS(Cart)= 0.00010297 RMS(Int)= 0.00102949 Iteration 5 RMS(Cart)= 0.00006064 RMS(Int)= 0.00108253 Iteration 6 RMS(Cart)= 0.00003571 RMS(Int)= 0.00111494 Iteration 7 RMS(Cart)= 0.00002103 RMS(Int)= 0.00113440 Iteration 8 RMS(Cart)= 0.00001239 RMS(Int)= 0.00114598 Iteration 9 RMS(Cart)= 0.00000729 RMS(Int)= 0.00115284 Iteration 10 RMS(Cart)= 0.00000430 RMS(Int)= 0.00115689 Iteration 11 RMS(Cart)= 0.00000253 RMS(Int)= 0.00115928 Iteration 12 RMS(Cart)= 0.00000149 RMS(Int)= 0.00116069 Iteration 13 RMS(Cart)= 0.00000088 RMS(Int)= 0.00116152 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.403218 -1.012111 1.046559 2 6 0 0.008589 -0.000941 1.087164 3 6 0 1.429232 0.000944 1.655044 4 1 0 1.755561 1.012113 1.909497 5 1 0 -0.664528 0.586990 1.716357 6 1 0 -0.027412 0.424137 0.081715 7 1 0 1.483149 -0.586991 2.574858 8 1 0 2.148387 -0.424139 0.951457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092565 0.000000 3 C 2.180460 1.529940 0.000000 4 H 3.082608 2.180463 1.092565 0.000000 5 H 1.753293 1.092993 2.175096 2.464724 0.000000 6 H 1.770582 1.092206 2.185467 2.620209 1.761957 7 H 2.464712 2.175090 1.092993 1.753296 2.593795 8 H 2.620199 2.185463 1.092206 1.770585 3.085441 6 7 8 6 H 0.000000 7 H 3.085439 0.000000 8 H 2.492012 1.761957 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7597833 19.9342561 19.9232261 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1915262790 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000574 -0.000119 -0.001437 Rot= 1.000000 0.000010 -0.000000 -0.000025 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8579351980 A.U. after 6 cycles NFock= 6 Conv=0.28D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000814182 -0.000246768 -0.002047049 2 6 -0.000848328 0.000374393 0.002091689 3 6 -0.000827201 -0.000374409 0.002100031 4 1 0.000821263 0.000246784 -0.002044260 5 1 -0.000004094 0.000172094 -0.000049862 6 1 0.000019404 -0.000168126 -0.000002077 7 1 0.000037468 -0.000172161 -0.000033417 8 1 -0.000012695 0.000168192 -0.000015055 ------------------------------------------------------------------- Cartesian Forces: Max 0.002100031 RMS 0.000922400 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001773025 RMS 0.000525576 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 387 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01342 0.05278 0.05355 0.05439 0.15972 Eigenvalues --- 0.16000 0.16000 0.16000 0.16065 0.16541 Eigenvalues --- 0.28292 0.34632 0.34636 0.34636 0.34636 Eigenvalues --- 0.34640 0.354331000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.10809517D-06 EMin= 1.34223952D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00291347 RMS(Int)= 0.00000678 Iteration 2 RMS(Cart)= 0.00000610 RMS(Int)= 0.00000131 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000131 Iteration 1 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06465 -0.00000 0.00000 -0.00002 -0.00002 2.06463 R2 2.89117 0.00002 0.00000 0.00017 0.00017 2.89134 R3 2.06546 0.00007 0.00000 0.00001 0.00001 2.06547 R4 2.06397 -0.00006 0.00000 -0.00004 -0.00004 2.06393 R5 2.06465 -0.00000 0.00000 -0.00002 -0.00002 2.06463 R6 2.06546 0.00007 0.00000 0.00001 0.00001 2.06547 R7 2.06397 -0.00006 0.00000 -0.00004 -0.00004 2.06393 A1 1.94435 0.00000 0.00000 0.00006 0.00005 1.94440 A2 1.86200 0.00064 0.00000 0.00253 0.00253 1.86453 A3 1.88974 -0.00062 0.00000 -0.00254 -0.00254 1.88719 A4 1.93640 0.00033 0.00000 0.00140 0.00140 1.93781 A5 1.95177 -0.00033 0.00000 -0.00130 -0.00130 1.95046 A6 1.87579 -0.00000 0.00000 -0.00006 -0.00006 1.87573 A7 1.94435 0.00000 0.00000 0.00006 0.00005 1.94441 A8 1.93640 0.00033 0.00000 0.00140 0.00140 1.93780 A9 1.95176 -0.00033 0.00000 -0.00130 -0.00130 1.95046 A10 1.86201 0.00064 0.00000 0.00253 0.00253 1.86453 A11 1.88974 -0.00062 0.00000 -0.00254 -0.00254 1.88720 A12 1.87579 -0.00000 0.00000 -0.00006 -0.00006 1.87573 D1 -2.91471 -0.00177 0.00000 0.00000 0.00000 -2.91470 D2 -0.84297 -0.00075 0.00000 0.00414 0.00414 -0.83883 D3 1.25107 -0.00074 0.00000 0.00414 0.00414 1.25521 D4 -0.84297 -0.00075 0.00000 0.00414 0.00414 -0.83883 D5 1.22876 0.00028 0.00000 0.00828 0.00828 1.23704 D6 -2.96038 0.00028 0.00000 0.00828 0.00828 -2.95210 D7 1.25108 -0.00074 0.00000 0.00414 0.00414 1.25522 D8 -2.96038 0.00028 0.00000 0.00828 0.00828 -2.95209 D9 -0.86633 0.00028 0.00000 0.00829 0.00829 -0.85805 Item Value Threshold Converged? Maximum Force 0.000117 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.006525 0.001800 NO RMS Displacement 0.002913 0.001200 NO Predicted change in Energy=-2.545831D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.403900 -1.011932 1.047658 2 6 0 0.008072 -0.000843 1.088332 3 6 0 1.428802 0.000846 1.656246 4 1 0 1.755298 1.011933 1.910764 5 1 0 -0.665239 0.590269 1.714340 6 1 0 -0.025818 0.420684 0.081338 7 1 0 1.485055 -0.590270 2.573887 8 1 0 2.147493 -0.420686 0.950086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092555 0.000000 3 C 2.180572 1.530033 0.000000 4 H 3.082713 2.180575 1.092555 0.000000 5 H 1.754939 1.093000 2.176190 2.464829 0.000000 6 H 1.768928 1.092186 2.184609 2.620830 1.761906 7 H 2.464817 2.176184 1.093000 1.754942 2.599281 8 H 2.620820 2.184605 1.092185 1.768931 3.085057 6 7 8 6 H 0.000000 7 H 3.085055 0.000000 8 H 2.487148 1.761906 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7629040 19.9309725 19.9219723 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1903409574 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000497 0.000091 0.001244 Rot= 1.000000 -0.000008 -0.000000 0.000019 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8579377475 A.U. after 5 cycles NFock= 5 Conv=0.79D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000716859 -0.000220027 -0.001788954 2 6 -0.000718799 0.000336690 0.001788517 3 6 -0.000712105 -0.000336694 0.001791118 4 1 0.000713866 0.000220021 -0.001790205 5 1 0.000000410 -0.000000057 0.000000189 6 1 0.000000329 -0.000000657 -0.000000001 7 1 -0.000000286 0.000000002 -0.000000262 8 1 -0.000000275 0.000000722 -0.000000402 ------------------------------------------------------------------- Cartesian Forces: Max 0.001791118 RMS 0.000795374 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001532766 RMS 0.000451794 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 387 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.55D-06 DEPred=-2.55D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.94D-02 DXNew= 5.0454D-01 5.8176D-02 Trust test= 1.00D+00 RLast= 1.94D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01340 0.05292 0.05354 0.05424 0.15971 Eigenvalues --- 0.16000 0.16000 0.16000 0.16065 0.16541 Eigenvalues --- 0.28292 0.34632 0.34636 0.34636 0.34636 Eigenvalues --- 0.34640 0.354341000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.34018963D-02 Quartic linear search produced a step of 0.00061. Iteration 1 RMS(Cart)= 0.00000542 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06463 -0.00000 -0.00000 -0.00000 -0.00000 2.06463 R2 2.89134 0.00000 0.00000 0.00000 0.00000 2.89135 R3 2.06547 -0.00000 0.00000 -0.00000 -0.00000 2.06547 R4 2.06393 -0.00000 -0.00000 -0.00000 -0.00000 2.06393 R5 2.06463 -0.00000 -0.00000 -0.00000 -0.00000 2.06463 R6 2.06547 -0.00000 0.00000 -0.00000 -0.00000 2.06547 R7 2.06393 -0.00000 -0.00000 -0.00000 -0.00000 2.06393 A1 1.94440 -0.00001 0.00000 -0.00001 -0.00001 1.94439 A2 1.86453 0.00052 0.00000 0.00000 0.00000 1.86453 A3 1.88719 -0.00050 -0.00000 0.00000 0.00000 1.88720 A4 1.93781 0.00027 0.00000 0.00000 0.00000 1.93781 A5 1.95046 -0.00027 -0.00000 0.00000 0.00000 1.95047 A6 1.87573 0.00000 -0.00000 0.00001 0.00001 1.87573 A7 1.94441 -0.00001 0.00000 -0.00001 -0.00001 1.94439 A8 1.93780 0.00027 0.00000 0.00000 0.00000 1.93780 A9 1.95046 -0.00027 -0.00000 0.00000 0.00000 1.95046 A10 1.86453 0.00052 0.00000 0.00000 0.00000 1.86454 A11 1.88720 -0.00050 -0.00000 0.00000 0.00000 1.88720 A12 1.87573 0.00000 -0.00000 0.00001 0.00001 1.87573 D1 -2.91470 -0.00153 0.00000 0.00000 0.00000 -2.91470 D2 -0.83883 -0.00070 0.00000 -0.00000 -0.00000 -0.83883 D3 1.25521 -0.00069 0.00000 0.00001 0.00001 1.25522 D4 -0.83883 -0.00070 0.00000 -0.00000 -0.00000 -0.83884 D5 1.23704 0.00014 0.00001 -0.00001 -0.00000 1.23703 D6 -2.95210 0.00015 0.00001 0.00000 0.00001 -2.95210 D7 1.25522 -0.00069 0.00000 0.00001 0.00001 1.25523 D8 -2.95209 0.00015 0.00001 0.00000 0.00001 -2.95209 D9 -0.85805 0.00015 0.00001 0.00001 0.00002 -0.85803 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000015 0.001800 YES RMS Displacement 0.000005 0.001200 YES Predicted change in Energy=-4.788483D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0926 -DE/DX = 0.0 ! ! R2 R(2,3) 1.53 -DE/DX = 0.0 ! ! R3 R(2,5) 1.093 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0922 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0926 -DE/DX = 0.0 ! ! R6 R(3,7) 1.093 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0922 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.406 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.8297 -DE/DX = 0.0005 ! ! A3 A(1,2,6) 108.1282 -DE/DX = -0.0005 ! ! A4 A(3,2,5) 111.0282 -DE/DX = 0.0003 ! ! A5 A(3,2,6) 111.7534 -DE/DX = -0.0003 ! ! A6 A(5,2,6) 107.4712 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.4063 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.0277 -DE/DX = 0.0003 ! ! A9 A(2,3,8) 111.7531 -DE/DX = -0.0003 ! ! A10 A(4,3,7) 106.8299 -DE/DX = 0.0005 ! ! A11 A(4,3,8) 108.1285 -DE/DX = -0.0005 ! ! A12 A(7,3,8) 107.4712 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -167.0002 -DE/DX = -0.0015 ! ! D2 D(1,2,3,7) -48.0616 -DE/DX = -0.0007 ! ! D3 D(1,2,3,8) 71.9185 -DE/DX = -0.0007 ! ! D4 D(5,2,3,4) -48.0617 -DE/DX = -0.0007 ! ! D5 D(5,2,3,7) 70.8769 -DE/DX = 0.0001 ! ! D6 D(5,2,3,8) -169.143 -DE/DX = 0.0001 ! ! D7 D(6,2,3,4) 71.9189 -DE/DX = -0.0007 ! ! D8 D(6,2,3,7) -169.1425 -DE/DX = 0.0001 ! ! D9 D(6,2,3,8) -49.1624 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00085604 RMS(Int)= 0.00126607 Iteration 2 RMS(Cart)= 0.00000104 RMS(Int)= 0.00126607 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126607 Iteration 1 RMS(Cart)= 0.00050399 RMS(Int)= 0.00074543 Iteration 2 RMS(Cart)= 0.00029680 RMS(Int)= 0.00083077 Iteration 3 RMS(Cart)= 0.00017479 RMS(Int)= 0.00094619 Iteration 4 RMS(Cart)= 0.00010294 RMS(Int)= 0.00102943 Iteration 5 RMS(Cart)= 0.00006062 RMS(Int)= 0.00108246 Iteration 6 RMS(Cart)= 0.00003570 RMS(Int)= 0.00111486 Iteration 7 RMS(Cart)= 0.00002102 RMS(Int)= 0.00113431 Iteration 8 RMS(Cart)= 0.00001238 RMS(Int)= 0.00114589 Iteration 9 RMS(Cart)= 0.00000729 RMS(Int)= 0.00115275 Iteration 10 RMS(Cart)= 0.00000429 RMS(Int)= 0.00115680 Iteration 11 RMS(Cart)= 0.00000253 RMS(Int)= 0.00115919 Iteration 12 RMS(Cart)= 0.00000149 RMS(Int)= 0.00116060 Iteration 13 RMS(Cart)= 0.00000088 RMS(Int)= 0.00116143 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.404841 -1.011616 1.050442 2 6 0 0.008618 -0.000975 1.086964 3 6 0 1.429349 0.000978 1.654878 4 1 0 1.754060 1.011618 1.913429 5 1 0 -0.663578 0.590097 1.714207 6 1 0 -0.027086 0.420607 0.080056 7 1 0 1.483943 -0.590098 2.572645 8 1 0 2.149295 -0.420609 0.950031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092556 0.000000 3 C 2.180584 1.530035 0.000000 4 H 3.082057 2.180586 1.092556 0.000000 5 H 1.753002 1.093000 2.175069 2.462183 0.000000 6 H 1.770766 1.092185 2.185716 2.623553 1.761902 7 H 2.462171 2.175062 1.092999 1.753004 2.596463 8 H 2.623544 2.185713 1.092185 1.770769 3.085084 6 7 8 6 H 0.000000 7 H 3.085082 0.000000 8 H 2.490208 1.761902 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7645320 19.9323112 19.9205416 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1904221703 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000574 -0.000123 -0.001436 Rot= 1.000000 0.000010 -0.000000 -0.000026 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8579021147 A.U. after 6 cycles NFock= 6 Conv=0.28D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000837987 -0.000263990 -0.002106904 2 6 -0.000872719 0.000400696 0.002151551 3 6 -0.000850796 -0.000400713 0.002160213 4 1 0.000845279 0.000264007 -0.002104040 5 1 -0.000003973 0.000172134 -0.000050717 6 1 0.000019192 -0.000168083 -0.000001499 7 1 0.000037970 -0.000172194 -0.000034116 8 1 -0.000012940 0.000168143 -0.000014488 ------------------------------------------------------------------- Cartesian Forces: Max 0.002160213 RMS 0.000949697 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001825256 RMS 0.000540879 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 388 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01340 0.05275 0.05354 0.05440 0.15971 Eigenvalues --- 0.16000 0.16000 0.16000 0.16065 0.16541 Eigenvalues --- 0.28292 0.34632 0.34636 0.34636 0.34636 Eigenvalues --- 0.34640 0.354341000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.12593555D-06 EMin= 1.34004459D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00292084 RMS(Int)= 0.00000681 Iteration 2 RMS(Cart)= 0.00000614 RMS(Int)= 0.00000132 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000132 Iteration 1 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06463 -0.00000 0.00000 -0.00002 -0.00002 2.06461 R2 2.89135 0.00002 0.00000 0.00018 0.00018 2.89153 R3 2.06547 0.00007 0.00000 0.00001 0.00001 2.06548 R4 2.06393 -0.00006 0.00000 -0.00004 -0.00004 2.06389 R5 2.06463 -0.00000 0.00000 -0.00002 -0.00002 2.06461 R6 2.06547 0.00007 0.00000 0.00001 0.00001 2.06548 R7 2.06393 -0.00006 0.00000 -0.00004 -0.00004 2.06389 A1 1.94442 0.00000 0.00000 0.00006 0.00005 1.94447 A2 1.86156 0.00066 0.00000 0.00254 0.00253 1.86409 A3 1.89006 -0.00064 0.00000 -0.00255 -0.00255 1.88751 A4 1.93624 0.00034 0.00000 0.00141 0.00141 1.93765 A5 1.95202 -0.00034 0.00000 -0.00130 -0.00130 1.95072 A6 1.87572 -0.00000 0.00000 -0.00006 -0.00006 1.87566 A7 1.94442 0.00000 0.00000 0.00006 0.00005 1.94447 A8 1.93623 0.00034 0.00000 0.00141 0.00141 1.93764 A9 1.95202 -0.00034 0.00000 -0.00130 -0.00130 1.95071 A10 1.86156 0.00066 0.00000 0.00254 0.00253 1.86410 A11 1.89007 -0.00064 0.00000 -0.00255 -0.00255 1.88752 A12 1.87572 -0.00000 0.00000 -0.00006 -0.00006 1.87566 D1 -2.90598 -0.00183 0.00000 0.00000 0.00000 -2.90598 D2 -0.83487 -0.00077 0.00000 0.00415 0.00415 -0.83072 D3 1.25915 -0.00077 0.00000 0.00415 0.00415 1.26331 D4 -0.83487 -0.00077 0.00000 0.00415 0.00415 -0.83072 D5 1.23624 0.00028 0.00000 0.00830 0.00830 1.24454 D6 -2.95292 0.00028 0.00000 0.00830 0.00830 -2.94462 D7 1.25916 -0.00077 0.00000 0.00415 0.00415 1.26331 D8 -2.95291 0.00028 0.00000 0.00830 0.00830 -2.94461 D9 -0.85889 0.00029 0.00000 0.00831 0.00831 -0.85059 Item Value Threshold Converged? Maximum Force 0.000118 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.006545 0.001800 NO RMS Displacement 0.002921 0.001200 NO Predicted change in Energy=-2.554474D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.405533 -1.011430 1.051540 2 6 0 0.008099 -0.000873 1.088134 3 6 0 1.428919 0.000876 1.656084 4 1 0 1.753805 1.011431 1.914701 5 1 0 -0.664287 0.593379 1.712173 6 1 0 -0.025494 0.417144 0.079691 7 1 0 1.485859 -0.593380 2.571660 8 1 0 2.148394 -0.417146 0.948669 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092545 0.000000 3 C 2.180700 1.530131 0.000000 4 H 3.082167 2.180702 1.092545 0.000000 5 H 1.754651 1.093006 2.176170 2.462306 0.000000 6 H 1.769108 1.092165 2.184860 2.624185 1.761849 7 H 2.462294 2.176164 1.093006 1.754653 2.601968 8 H 2.624175 2.184856 1.092164 1.769111 3.084683 6 7 8 6 H 0.000000 7 H 3.084681 0.000000 8 H 2.485347 1.761849 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7677736 19.9289013 19.9192461 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1891931603 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000499 0.000095 0.001247 Rot= 1.000000 -0.000008 -0.000000 0.000020 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8579046730 A.U. after 5 cycles NFock= 5 Conv=0.81D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000740523 -0.000236096 -0.001847952 2 6 -0.000742504 0.000361211 0.001847508 3 6 -0.000735596 -0.000361214 0.001850195 4 1 0.000737396 0.000236091 -0.001849267 5 1 0.000000428 -0.000000051 0.000000207 6 1 0.000000352 -0.000000682 -0.000000012 7 1 -0.000000313 0.000000004 -0.000000258 8 1 -0.000000285 0.000000738 -0.000000422 ------------------------------------------------------------------- Cartesian Forces: Max 0.001850195 RMS 0.000822298 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001584153 RMS 0.000466928 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 388 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.56D-06 DEPred=-2.55D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.94D-02 DXNew= 5.0454D-01 5.8325D-02 Trust test= 1.00D+00 RLast= 1.94D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01338 0.05290 0.05354 0.05426 0.15971 Eigenvalues --- 0.16000 0.16000 0.16000 0.16065 0.16541 Eigenvalues --- 0.28291 0.34632 0.34636 0.34636 0.34636 Eigenvalues --- 0.34640 0.354351000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.33792561D-02 Quartic linear search produced a step of 0.00062. Iteration 1 RMS(Cart)= 0.00000564 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06461 -0.00000 -0.00000 -0.00000 -0.00000 2.06461 R2 2.89153 0.00000 0.00000 0.00000 0.00000 2.89153 R3 2.06548 -0.00000 0.00000 -0.00000 -0.00000 2.06548 R4 2.06389 -0.00000 -0.00000 -0.00000 -0.00000 2.06389 R5 2.06461 -0.00000 -0.00000 -0.00000 -0.00000 2.06461 R6 2.06548 -0.00000 0.00000 -0.00000 -0.00000 2.06548 R7 2.06389 -0.00000 -0.00000 -0.00000 -0.00000 2.06389 A1 1.94447 -0.00001 0.00000 -0.00002 -0.00002 1.94445 A2 1.86409 0.00054 0.00000 0.00000 0.00000 1.86410 A3 1.88751 -0.00052 -0.00000 0.00000 0.00000 1.88751 A4 1.93765 0.00028 0.00000 0.00000 0.00000 1.93765 A5 1.95072 -0.00028 -0.00000 0.00000 0.00000 1.95072 A6 1.87566 0.00000 -0.00000 0.00001 0.00001 1.87566 A7 1.94447 -0.00001 0.00000 -0.00002 -0.00002 1.94446 A8 1.93764 0.00028 0.00000 0.00000 0.00000 1.93765 A9 1.95071 -0.00028 -0.00000 0.00000 0.00000 1.95071 A10 1.86410 0.00054 0.00000 0.00000 0.00000 1.86410 A11 1.88752 -0.00052 -0.00000 0.00000 0.00000 1.88752 A12 1.87566 0.00000 -0.00000 0.00001 0.00001 1.87566 D1 -2.90598 -0.00158 0.00000 0.00000 0.00000 -2.90598 D2 -0.83072 -0.00072 0.00000 -0.00001 -0.00000 -0.83072 D3 1.26331 -0.00071 0.00000 0.00001 0.00001 1.26332 D4 -0.83072 -0.00072 0.00000 -0.00001 -0.00000 -0.83072 D5 1.24454 0.00014 0.00001 -0.00001 -0.00001 1.24454 D6 -2.94462 0.00015 0.00001 0.00000 0.00001 -2.94461 D7 1.26331 -0.00071 0.00000 0.00001 0.00001 1.26332 D8 -2.94461 0.00015 0.00001 0.00000 0.00001 -2.94460 D9 -0.85059 0.00016 0.00001 0.00001 0.00002 -0.85057 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000016 0.001800 YES RMS Displacement 0.000006 0.001200 YES Predicted change in Energy=-4.947903D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0925 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5301 -DE/DX = 0.0 ! ! R3 R(2,5) 1.093 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0922 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0925 -DE/DX = 0.0 ! ! R6 R(3,7) 1.093 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0922 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.4099 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.8046 -DE/DX = 0.0005 ! ! A3 A(1,2,6) 108.1465 -DE/DX = -0.0005 ! ! A4 A(3,2,5) 111.0193 -DE/DX = 0.0003 ! ! A5 A(3,2,6) 111.7679 -DE/DX = -0.0003 ! ! A6 A(5,2,6) 107.4672 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.4101 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.0188 -DE/DX = 0.0003 ! ! A9 A(2,3,8) 111.7676 -DE/DX = -0.0003 ! ! A10 A(4,3,7) 106.8048 -DE/DX = 0.0005 ! ! A11 A(4,3,8) 108.1468 -DE/DX = -0.0005 ! ! A12 A(7,3,8) 107.4672 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -166.5002 -DE/DX = -0.0016 ! ! D2 D(1,2,3,7) -47.5965 -DE/DX = -0.0007 ! ! D3 D(1,2,3,8) 72.3822 -DE/DX = -0.0007 ! ! D4 D(5,2,3,4) -47.5966 -DE/DX = -0.0007 ! ! D5 D(5,2,3,7) 71.3071 -DE/DX = 0.0001 ! ! D6 D(5,2,3,8) -168.7142 -DE/DX = 0.0002 ! ! D7 D(6,2,3,4) 72.3826 -DE/DX = -0.0007 ! ! D8 D(6,2,3,7) -168.7137 -DE/DX = 0.0002 ! ! D9 D(6,2,3,8) -48.735 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00085590 RMS(Int)= 0.00126605 Iteration 2 RMS(Cart)= 0.00000104 RMS(Int)= 0.00126605 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126605 Iteration 1 RMS(Cart)= 0.00050389 RMS(Int)= 0.00074539 Iteration 2 RMS(Cart)= 0.00029673 RMS(Int)= 0.00083073 Iteration 3 RMS(Cart)= 0.00017474 RMS(Int)= 0.00094614 Iteration 4 RMS(Cart)= 0.00010290 RMS(Int)= 0.00102937 Iteration 5 RMS(Cart)= 0.00006060 RMS(Int)= 0.00108239 Iteration 6 RMS(Cart)= 0.00003569 RMS(Int)= 0.00111478 Iteration 7 RMS(Cart)= 0.00002101 RMS(Int)= 0.00113423 Iteration 8 RMS(Cart)= 0.00001238 RMS(Int)= 0.00114580 Iteration 9 RMS(Cart)= 0.00000729 RMS(Int)= 0.00115266 Iteration 10 RMS(Cart)= 0.00000429 RMS(Int)= 0.00115671 Iteration 11 RMS(Cart)= 0.00000253 RMS(Int)= 0.00115910 Iteration 12 RMS(Cart)= 0.00000149 RMS(Int)= 0.00116051 Iteration 13 RMS(Cart)= 0.00000088 RMS(Int)= 0.00116134 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.406467 -1.011103 1.054324 2 6 0 0.008645 -0.001010 1.086766 3 6 0 1.429466 0.001014 1.654717 4 1 0 1.752562 1.011104 1.917362 5 1 0 -0.662629 0.593202 1.712038 6 1 0 -0.026764 0.417062 0.078408 7 1 0 1.484750 -0.593203 2.570420 8 1 0 2.150197 -0.417065 0.948615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092546 0.000000 3 C 2.180711 1.530133 0.000000 4 H 3.081487 2.180714 1.092546 0.000000 5 H 1.752712 1.093006 2.175049 2.459664 0.000000 6 H 1.770944 1.092165 2.185967 2.626906 1.761845 7 H 2.459652 2.175042 1.093006 1.752715 2.599156 8 H 2.626897 2.185963 1.092164 1.770947 3.084712 6 7 8 6 H 0.000000 7 H 3.084709 0.000000 8 H 2.488410 1.761845 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7694428 19.9302923 19.9177656 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1892780030 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000574 -0.000128 -0.001435 Rot= 1.000000 0.000011 -0.000000 -0.000027 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8578679513 A.U. after 6 cycles NFock= 6 Conv=0.28D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000861369 -0.000281652 -0.002165685 2 6 -0.000896683 0.000427682 0.002210349 3 6 -0.000873968 -0.000427700 0.002219330 4 1 0.000868862 0.000281670 -0.002162751 5 1 -0.000003852 0.000172172 -0.000051580 6 1 0.000018985 -0.000168042 -0.000000921 7 1 0.000038477 -0.000172223 -0.000034818 8 1 -0.000013190 0.000168094 -0.000013924 ------------------------------------------------------------------- Cartesian Forces: Max 0.002219330 RMS 0.000976599 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001876662 RMS 0.000555943 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 389 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01338 0.05273 0.05354 0.05442 0.15971 Eigenvalues --- 0.16000 0.16000 0.16000 0.16065 0.16541 Eigenvalues --- 0.28291 0.34632 0.34636 0.34636 0.34636 Eigenvalues --- 0.34640 0.354351000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.14445331D-06 EMin= 1.33777617D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00292849 RMS(Int)= 0.00000685 Iteration 2 RMS(Cart)= 0.00000617 RMS(Int)= 0.00000133 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000133 Iteration 1 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06461 -0.00000 0.00000 -0.00002 -0.00002 2.06459 R2 2.89153 0.00002 0.00000 0.00019 0.00019 2.89172 R3 2.06548 0.00007 0.00000 0.00001 0.00001 2.06549 R4 2.06389 -0.00006 0.00000 -0.00004 -0.00004 2.06385 R5 2.06461 -0.00000 0.00000 -0.00002 -0.00002 2.06459 R6 2.06548 0.00007 0.00000 0.00001 0.00001 2.06549 R7 2.06389 -0.00006 0.00000 -0.00004 -0.00004 2.06385 A1 1.94448 0.00000 0.00000 0.00006 0.00006 1.94454 A2 1.86112 0.00068 0.00000 0.00254 0.00254 1.86366 A3 1.89038 -0.00066 0.00000 -0.00255 -0.00256 1.88782 A4 1.93609 0.00035 0.00000 0.00142 0.00142 1.93750 A5 1.95227 -0.00034 0.00000 -0.00131 -0.00131 1.95097 A6 1.87565 -0.00000 0.00000 -0.00007 -0.00007 1.87558 A7 1.94449 0.00000 0.00000 0.00006 0.00006 1.94454 A8 1.93608 0.00035 0.00000 0.00142 0.00142 1.93750 A9 1.95227 -0.00034 0.00000 -0.00131 -0.00131 1.95096 A10 1.86112 0.00068 0.00000 0.00254 0.00254 1.86366 A11 1.89038 -0.00066 0.00000 -0.00255 -0.00256 1.88783 A12 1.87565 -0.00000 0.00000 -0.00007 -0.00007 1.87558 D1 -2.89725 -0.00188 0.00000 0.00000 0.00000 -2.89725 D2 -0.82675 -0.00080 0.00000 0.00416 0.00416 -0.82259 D3 1.26725 -0.00079 0.00000 0.00417 0.00417 1.27141 D4 -0.82675 -0.00080 0.00000 0.00416 0.00416 -0.82259 D5 1.24375 0.00029 0.00000 0.00832 0.00832 1.25207 D6 -2.94544 0.00029 0.00000 0.00832 0.00832 -2.93711 D7 1.26725 -0.00079 0.00000 0.00417 0.00417 1.27142 D8 -2.94543 0.00029 0.00000 0.00832 0.00832 -2.93711 D9 -0.85143 0.00029 0.00000 0.00833 0.00833 -0.84311 Item Value Threshold Converged? Maximum Force 0.000118 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.006565 0.001800 NO RMS Displacement 0.002928 0.001200 NO Predicted change in Energy=-2.563460D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.407168 -1.010908 1.055422 2 6 0 0.008122 -0.000904 1.087939 3 6 0 1.429037 0.000907 1.655926 4 1 0 1.752313 1.010910 1.918641 5 1 0 -0.663336 0.596487 1.709986 6 1 0 -0.025174 0.413588 0.078054 7 1 0 1.486677 -0.596488 2.569421 8 1 0 2.149290 -0.413591 0.947262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092535 0.000000 3 C 2.180831 1.530232 0.000000 4 H 3.081600 2.180834 1.092535 0.000000 5 H 1.754365 1.093012 2.176157 2.459806 0.000000 6 H 1.769282 1.092144 2.185112 2.627549 1.761790 7 H 2.459794 2.176151 1.093012 1.754367 2.604682 8 H 2.627539 2.185108 1.092143 1.769285 3.084294 6 7 8 6 H 0.000000 7 H 3.084291 0.000000 8 H 2.483553 1.761790 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7728039 19.9267567 19.9164295 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1880057701 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000500 0.000099 0.001250 Rot= 1.000000 -0.000008 -0.000000 0.000021 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8578705187 A.U. after 5 cycles NFock= 5 Conv=0.84D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000763747 -0.000252591 -0.001905848 2 6 -0.000765770 0.000386381 0.001905398 3 6 -0.000758645 -0.000386385 0.001908172 4 1 0.000760484 0.000252587 -0.001907228 5 1 0.000000446 -0.000000045 0.000000224 6 1 0.000000374 -0.000000706 -0.000000023 7 1 -0.000000341 0.000000005 -0.000000253 8 1 -0.000000296 0.000000754 -0.000000442 ------------------------------------------------------------------- Cartesian Forces: Max 0.001908172 RMS 0.000848804 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001634682 RMS 0.000481809 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 389 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.57D-06 DEPred=-2.56D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.95D-02 DXNew= 5.0454D-01 5.8479D-02 Trust test= 1.00D+00 RLast= 1.95D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01336 0.05287 0.05354 0.05427 0.15971 Eigenvalues --- 0.16000 0.16000 0.16000 0.16065 0.16541 Eigenvalues --- 0.28290 0.34632 0.34636 0.34636 0.34636 Eigenvalues --- 0.34640 0.354351000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.33558975D-02 Quartic linear search produced a step of 0.00063. Iteration 1 RMS(Cart)= 0.00000587 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06459 -0.00000 -0.00000 -0.00000 -0.00000 2.06459 R2 2.89172 0.00000 0.00000 0.00000 0.00000 2.89172 R3 2.06549 -0.00000 0.00000 -0.00000 -0.00000 2.06549 R4 2.06385 -0.00000 -0.00000 -0.00000 -0.00000 2.06385 R5 2.06459 -0.00000 -0.00000 -0.00000 -0.00000 2.06459 R6 2.06549 -0.00000 0.00000 -0.00000 -0.00000 2.06549 R7 2.06385 -0.00000 -0.00000 -0.00000 -0.00000 2.06385 A1 1.94454 -0.00001 0.00000 -0.00002 -0.00002 1.94452 A2 1.86366 0.00056 0.00000 0.00000 0.00000 1.86366 A3 1.88782 -0.00054 -0.00000 0.00000 0.00000 1.88782 A4 1.93750 0.00029 0.00000 0.00000 0.00000 1.93751 A5 1.95097 -0.00029 -0.00000 0.00000 0.00000 1.95097 A6 1.87558 0.00000 -0.00000 0.00001 0.00001 1.87559 A7 1.94454 -0.00001 0.00000 -0.00002 -0.00002 1.94453 A8 1.93750 0.00029 0.00000 0.00000 0.00000 1.93750 A9 1.95096 -0.00029 -0.00000 0.00000 0.00000 1.95096 A10 1.86366 0.00056 0.00000 0.00000 0.00000 1.86367 A11 1.88783 -0.00054 -0.00000 0.00000 0.00000 1.88783 A12 1.87558 0.00000 -0.00000 0.00001 0.00001 1.87559 D1 -2.89725 -0.00163 0.00000 0.00000 0.00000 -2.89725 D2 -0.82259 -0.00074 0.00000 -0.00001 -0.00000 -0.82259 D3 1.27141 -0.00074 0.00000 0.00001 0.00001 1.27142 D4 -0.82259 -0.00074 0.00000 -0.00001 -0.00000 -0.82259 D5 1.25207 0.00015 0.00001 -0.00001 -0.00001 1.25207 D6 -2.93711 0.00015 0.00001 0.00000 0.00001 -2.93711 D7 1.27142 -0.00074 0.00000 0.00001 0.00001 1.27143 D8 -2.93711 0.00015 0.00001 0.00000 0.00001 -2.93710 D9 -0.84311 0.00016 0.00001 0.00001 0.00002 -0.84309 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000017 0.001800 YES RMS Displacement 0.000006 0.001200 YES Predicted change in Energy=-5.104421D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0925 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5302 -DE/DX = 0.0 ! ! R3 R(2,5) 1.093 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0921 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0925 -DE/DX = 0.0 ! ! R6 R(3,7) 1.093 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0921 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.4139 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.7797 -DE/DX = 0.0006 ! ! A3 A(1,2,6) 108.1643 -DE/DX = -0.0005 ! ! A4 A(3,2,5) 111.0108 -DE/DX = 0.0003 ! ! A5 A(3,2,6) 111.7823 -DE/DX = -0.0003 ! ! A6 A(5,2,6) 107.463 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.4141 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.0103 -DE/DX = 0.0003 ! ! A9 A(2,3,8) 111.782 -DE/DX = -0.0003 ! ! A10 A(4,3,7) 106.78 -DE/DX = 0.0006 ! ! A11 A(4,3,8) 108.1646 -DE/DX = -0.0005 ! ! A12 A(7,3,8) 107.4631 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -166.0002 -DE/DX = -0.0016 ! ! D2 D(1,2,3,7) -47.1308 -DE/DX = -0.0007 ! ! D3 D(1,2,3,8) 72.8465 -DE/DX = -0.0007 ! ! D4 D(5,2,3,4) -47.1309 -DE/DX = -0.0007 ! ! D5 D(5,2,3,7) 71.7385 -DE/DX = 0.0001 ! ! D6 D(5,2,3,8) -168.2842 -DE/DX = 0.0002 ! ! D7 D(6,2,3,4) 72.8469 -DE/DX = -0.0007 ! ! D8 D(6,2,3,7) -168.2837 -DE/DX = 0.0002 ! ! D9 D(6,2,3,8) -48.3064 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00085574 RMS(Int)= 0.00126602 Iteration 2 RMS(Cart)= 0.00000104 RMS(Int)= 0.00126602 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126602 Iteration 1 RMS(Cart)= 0.00050378 RMS(Int)= 0.00074535 Iteration 2 RMS(Cart)= 0.00029666 RMS(Int)= 0.00083068 Iteration 3 RMS(Cart)= 0.00017469 RMS(Int)= 0.00094609 Iteration 4 RMS(Cart)= 0.00010287 RMS(Int)= 0.00102930 Iteration 5 RMS(Cart)= 0.00006058 RMS(Int)= 0.00108231 Iteration 6 RMS(Cart)= 0.00003567 RMS(Int)= 0.00111470 Iteration 7 RMS(Cart)= 0.00002101 RMS(Int)= 0.00113415 Iteration 8 RMS(Cart)= 0.00001237 RMS(Int)= 0.00114572 Iteration 9 RMS(Cart)= 0.00000728 RMS(Int)= 0.00115257 Iteration 10 RMS(Cart)= 0.00000429 RMS(Int)= 0.00115662 Iteration 11 RMS(Cart)= 0.00000253 RMS(Int)= 0.00115901 Iteration 12 RMS(Cart)= 0.00000149 RMS(Int)= 0.00116042 Iteration 13 RMS(Cart)= 0.00000088 RMS(Int)= 0.00116125 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.408096 -1.010570 1.058207 2 6 0 0.008668 -0.001046 1.086572 3 6 0 1.429584 0.001049 1.654560 4 1 0 1.751066 1.010571 1.921298 5 1 0 -0.661682 0.596305 1.709851 6 1 0 -0.026445 0.413502 0.076772 7 1 0 1.485572 -0.596306 2.568183 8 1 0 2.151094 -0.413504 0.947210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092536 0.000000 3 C 2.180843 1.530234 0.000000 4 H 3.080895 2.180846 1.092536 0.000000 5 H 1.752425 1.093012 2.175036 2.457169 0.000000 6 H 1.771116 1.092144 2.186219 2.630269 1.761786 7 H 2.457156 2.175029 1.093012 1.752427 2.601876 8 H 2.630259 2.186215 1.092143 1.771119 3.084323 6 7 8 6 H 0.000000 7 H 3.084321 0.000000 8 H 2.486620 1.761786 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7745132 19.9281997 19.9148993 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1880941939 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000574 -0.000133 -0.001435 Rot= 1.000000 0.000011 -0.000000 -0.000028 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8578327265 A.U. after 6 cycles NFock= 6 Conv=0.28D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000884311 -0.000299735 -0.002223353 2 6 -0.000920203 0.000455324 0.002268045 3 6 -0.000896702 -0.000455343 0.002277343 4 1 0.000891997 0.000299754 -0.002220353 5 1 -0.000003732 0.000172207 -0.000052449 6 1 0.000018784 -0.000168003 -0.000000344 7 1 0.000038989 -0.000172250 -0.000035524 8 1 -0.000013444 0.000168045 -0.000013364 ------------------------------------------------------------------- Cartesian Forces: Max 0.002277343 RMS 0.001003089 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001927210 RMS 0.000570758 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 390 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01335 0.05270 0.05354 0.05443 0.15971 Eigenvalues --- 0.16000 0.16000 0.16000 0.16065 0.16541 Eigenvalues --- 0.28290 0.34632 0.34636 0.34636 0.34636 Eigenvalues --- 0.34640 0.354351000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.16364683D-06 EMin= 1.33543597D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00293640 RMS(Int)= 0.00000689 Iteration 2 RMS(Cart)= 0.00000620 RMS(Int)= 0.00000134 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000134 Iteration 1 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06459 -0.00000 0.00000 -0.00002 -0.00002 2.06457 R2 2.89172 0.00002 0.00000 0.00019 0.00019 2.89192 R3 2.06549 0.00007 0.00000 0.00001 0.00001 2.06550 R4 2.06385 -0.00006 0.00000 -0.00004 -0.00004 2.06381 R5 2.06459 -0.00000 0.00000 -0.00002 -0.00002 2.06457 R6 2.06549 0.00007 0.00000 0.00001 0.00001 2.06550 R7 2.06385 -0.00006 0.00000 -0.00004 -0.00004 2.06381 A1 1.94455 0.00000 0.00000 0.00006 0.00006 1.94461 A2 1.86068 0.00070 0.00000 0.00255 0.00255 1.86323 A3 1.89069 -0.00067 0.00000 -0.00256 -0.00256 1.88812 A4 1.93594 0.00036 0.00000 0.00142 0.00142 1.93736 A5 1.95253 -0.00035 0.00000 -0.00131 -0.00131 1.95122 A6 1.87558 -0.00000 0.00000 -0.00007 -0.00007 1.87551 A7 1.94456 0.00000 0.00000 0.00006 0.00006 1.94461 A8 1.93593 0.00036 0.00000 0.00142 0.00142 1.93735 A9 1.95252 -0.00035 0.00000 -0.00131 -0.00131 1.95121 A10 1.86069 0.00070 0.00000 0.00255 0.00255 1.86323 A11 1.89069 -0.00067 0.00000 -0.00256 -0.00256 1.88813 A12 1.87558 -0.00000 0.00000 -0.00007 -0.00007 1.87551 D1 -2.88853 -0.00193 0.00000 0.00000 0.00000 -2.88852 D2 -0.81862 -0.00082 0.00000 0.00417 0.00417 -0.81445 D3 1.27535 -0.00081 0.00000 0.00418 0.00418 1.27953 D4 -0.81862 -0.00082 0.00000 0.00417 0.00417 -0.81445 D5 1.25128 0.00029 0.00000 0.00834 0.00834 1.25963 D6 -2.93793 0.00029 0.00000 0.00835 0.00835 -2.92959 D7 1.27536 -0.00081 0.00000 0.00418 0.00418 1.27953 D8 -2.93792 0.00029 0.00000 0.00835 0.00835 -2.92958 D9 -0.84395 0.00030 0.00000 0.00835 0.00835 -0.83560 Item Value Threshold Converged? Maximum Force 0.000118 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.006586 0.001800 NO RMS Displacement 0.002936 0.001200 NO Predicted change in Energy=-2.572789D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.408807 -1.010368 1.059304 2 6 0 0.008143 -0.000935 1.087747 3 6 0 1.429154 0.000939 1.655773 4 1 0 1.750824 1.010370 1.922583 5 1 0 -0.662386 0.599594 1.707781 6 1 0 -0.024857 0.410017 0.076429 7 1 0 1.487509 -0.599594 2.567168 8 1 0 2.150180 -0.410019 0.945866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092525 0.000000 3 C 2.180967 1.530337 0.000000 4 H 3.081012 2.180970 1.092525 0.000000 5 H 1.754081 1.093017 2.176152 2.457328 0.000000 6 H 1.769450 1.092123 2.185365 2.630922 1.761730 7 H 2.457316 2.176145 1.093017 1.754084 2.607422 8 H 2.630912 2.185361 1.092123 1.769453 3.083887 6 7 8 6 H 0.000000 7 H 3.083885 0.000000 8 H 2.481766 1.761730 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7779924 19.9245392 19.9135239 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1867792264 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000501 0.000103 0.001254 Rot= 1.000000 -0.000009 -0.000000 0.000022 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8578353034 A.U. after 5 cycles NFock= 5 Conv=0.86D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000786516 -0.000269491 -0.001962604 2 6 -0.000788582 0.000412170 0.001962147 3 6 -0.000781237 -0.000412175 0.001965010 4 1 0.000783116 0.000269488 -0.001964050 5 1 0.000000465 -0.000000037 0.000000241 6 1 0.000000397 -0.000000730 -0.000000034 7 1 -0.000000368 0.000000007 -0.000000248 8 1 -0.000000306 0.000000768 -0.000000461 ------------------------------------------------------------------- Cartesian Forces: Max 0.001965010 RMS 0.000874873 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001684320 RMS 0.000496426 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 390 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.58D-06 DEPred=-2.57D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.95D-02 DXNew= 5.0454D-01 5.8639D-02 Trust test= 1.00D+00 RLast= 1.95D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01333 0.05284 0.05353 0.05429 0.15971 Eigenvalues --- 0.16000 0.16000 0.16000 0.16065 0.16541 Eigenvalues --- 0.28290 0.34632 0.34636 0.34636 0.34636 Eigenvalues --- 0.34640 0.354361000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.33318387D-02 Quartic linear search produced a step of 0.00064. Iteration 1 RMS(Cart)= 0.00000610 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06457 -0.00000 -0.00000 -0.00000 -0.00000 2.06457 R2 2.89192 0.00000 0.00000 0.00000 0.00000 2.89192 R3 2.06550 -0.00000 0.00000 -0.00000 -0.00000 2.06550 R4 2.06381 -0.00000 -0.00000 -0.00000 -0.00000 2.06381 R5 2.06457 -0.00000 -0.00000 -0.00000 -0.00000 2.06457 R6 2.06550 -0.00000 0.00000 -0.00000 -0.00000 2.06550 R7 2.06381 -0.00000 -0.00000 -0.00000 -0.00000 2.06381 A1 1.94461 -0.00001 0.00000 -0.00002 -0.00002 1.94459 A2 1.86323 0.00058 0.00000 0.00000 0.00000 1.86323 A3 1.88812 -0.00055 -0.00000 0.00000 0.00000 1.88813 A4 1.93736 0.00030 0.00000 0.00000 0.00000 1.93736 A5 1.95122 -0.00030 -0.00000 0.00000 0.00000 1.95122 A6 1.87551 0.00000 -0.00000 0.00001 0.00001 1.87552 A7 1.94461 -0.00001 0.00000 -0.00002 -0.00002 1.94460 A8 1.93735 0.00030 0.00000 0.00000 0.00000 1.93735 A9 1.95121 -0.00030 -0.00000 0.00000 0.00000 1.95121 A10 1.86323 0.00058 0.00000 0.00000 0.00000 1.86324 A11 1.88813 -0.00055 -0.00000 0.00000 0.00000 1.88813 A12 1.87551 0.00000 -0.00000 0.00001 0.00001 1.87552 D1 -2.88852 -0.00168 0.00000 0.00000 0.00000 -2.88852 D2 -0.81445 -0.00077 0.00000 -0.00001 -0.00000 -0.81445 D3 1.27953 -0.00076 0.00000 0.00001 0.00001 1.27954 D4 -0.81445 -0.00077 0.00000 -0.00001 -0.00000 -0.81445 D5 1.25963 0.00015 0.00001 -0.00001 -0.00001 1.25962 D6 -2.92959 0.00016 0.00001 0.00000 0.00001 -2.92958 D7 1.27953 -0.00076 0.00000 0.00001 0.00001 1.27954 D8 -2.92958 0.00016 0.00001 0.00000 0.00001 -2.92957 D9 -0.83560 0.00017 0.00001 0.00001 0.00002 -0.83559 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000017 0.001800 YES RMS Displacement 0.000006 0.001200 YES Predicted change in Energy=-5.257929D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0925 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5303 -DE/DX = 0.0 ! ! R3 R(2,5) 1.093 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0921 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0925 -DE/DX = 0.0 ! ! R6 R(3,7) 1.093 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0921 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.418 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.7552 -DE/DX = 0.0006 ! ! A3 A(1,2,6) 108.1816 -DE/DX = -0.0006 ! ! A4 A(3,2,5) 111.0026 -DE/DX = 0.0003 ! ! A5 A(3,2,6) 111.7965 -DE/DX = -0.0003 ! ! A6 A(5,2,6) 107.4588 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.4182 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.0021 -DE/DX = 0.0003 ! ! A9 A(2,3,8) 111.7962 -DE/DX = -0.0003 ! ! A10 A(4,3,7) 106.7554 -DE/DX = 0.0006 ! ! A11 A(4,3,8) 108.1819 -DE/DX = -0.0006 ! ! A12 A(7,3,8) 107.4588 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -165.5002 -DE/DX = -0.0017 ! ! D2 D(1,2,3,7) -46.6644 -DE/DX = -0.0008 ! ! D3 D(1,2,3,8) 73.3115 -DE/DX = -0.0008 ! ! D4 D(5,2,3,4) -46.6645 -DE/DX = -0.0008 ! ! D5 D(5,2,3,7) 72.1713 -DE/DX = 0.0002 ! ! D6 D(5,2,3,8) -167.8529 -DE/DX = 0.0002 ! ! D7 D(6,2,3,4) 73.3118 -DE/DX = -0.0008 ! ! D8 D(6,2,3,7) -167.8524 -DE/DX = 0.0002 ! ! D9 D(6,2,3,8) -47.8765 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00085559 RMS(Int)= 0.00126600 Iteration 2 RMS(Cart)= 0.00000105 RMS(Int)= 0.00126600 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126600 Iteration 1 RMS(Cart)= 0.00050367 RMS(Int)= 0.00074530 Iteration 2 RMS(Cart)= 0.00029658 RMS(Int)= 0.00083064 Iteration 3 RMS(Cart)= 0.00017464 RMS(Int)= 0.00094603 Iteration 4 RMS(Cart)= 0.00010283 RMS(Int)= 0.00102924 Iteration 5 RMS(Cart)= 0.00006055 RMS(Int)= 0.00108224 Iteration 6 RMS(Cart)= 0.00003566 RMS(Int)= 0.00111462 Iteration 7 RMS(Cart)= 0.00002100 RMS(Int)= 0.00113406 Iteration 8 RMS(Cart)= 0.00001236 RMS(Int)= 0.00114562 Iteration 9 RMS(Cart)= 0.00000728 RMS(Int)= 0.00115248 Iteration 10 RMS(Cart)= 0.00000429 RMS(Int)= 0.00115652 Iteration 11 RMS(Cart)= 0.00000252 RMS(Int)= 0.00115891 Iteration 12 RMS(Cart)= 0.00000149 RMS(Int)= 0.00116032 Iteration 13 RMS(Cart)= 0.00000088 RMS(Int)= 0.00116115 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.409728 -1.010017 1.062090 2 6 0 0.008688 -0.001083 1.086380 3 6 0 1.429701 0.001086 1.654408 4 1 0 1.749571 1.010019 1.925236 5 1 0 -0.660737 0.599407 1.707644 6 1 0 -0.026130 0.409925 0.075147 7 1 0 1.486409 -0.599408 2.565932 8 1 0 2.151986 -0.409928 0.945815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092525 0.000000 3 C 2.180979 1.530339 0.000000 4 H 3.080283 2.180981 1.092525 0.000000 5 H 1.752140 1.093017 2.175029 2.454696 0.000000 6 H 1.771282 1.092123 2.186472 2.633639 1.761725 7 H 2.454684 2.175023 1.093017 1.752142 2.604621 8 H 2.633629 2.186467 1.092123 1.771286 3.083918 6 7 8 6 H 0.000000 7 H 3.083916 0.000000 8 H 2.484836 1.761725 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7797407 19.9260341 19.9119443 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1868711806 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000573 -0.000137 -0.001434 Rot= 1.000000 0.000011 -0.000000 -0.000029 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8577964597 A.U. after 6 cycles NFock= 6 Conv=0.29D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000906799 -0.000318219 -0.002279868 2 6 -0.000943264 0.000483590 0.002324598 3 6 -0.000918980 -0.000483610 0.002334211 4 1 0.000914666 0.000318238 -0.002276809 5 1 -0.000003612 0.000172240 -0.000053324 6 1 0.000018588 -0.000167965 0.000000234 7 1 0.000039505 -0.000172273 -0.000036234 8 1 -0.000013701 0.000167998 -0.000012807 ------------------------------------------------------------------- Cartesian Forces: Max 0.002334211 RMS 0.001029150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001976868 RMS 0.000585315 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 391 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01333 0.05267 0.05353 0.05445 0.15971 Eigenvalues --- 0.16000 0.16000 0.16000 0.16065 0.16541 Eigenvalues --- 0.28290 0.34632 0.34636 0.34636 0.34636 Eigenvalues --- 0.34640 0.354361000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.18351244D-06 EMin= 1.33302585D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00294458 RMS(Int)= 0.00000692 Iteration 2 RMS(Cart)= 0.00000624 RMS(Int)= 0.00000135 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000135 Iteration 1 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06457 -0.00000 0.00000 -0.00002 -0.00002 2.06455 R2 2.89192 0.00002 0.00000 0.00020 0.00020 2.89212 R3 2.06550 0.00007 0.00000 0.00001 0.00001 2.06551 R4 2.06381 -0.00006 0.00000 -0.00004 -0.00004 2.06377 R5 2.06457 -0.00000 0.00000 -0.00002 -0.00002 2.06455 R6 2.06550 0.00007 0.00000 0.00001 0.00001 2.06551 R7 2.06381 -0.00006 0.00000 -0.00004 -0.00004 2.06377 A1 1.94462 0.00000 0.00000 0.00006 0.00006 1.94468 A2 1.86025 0.00071 0.00000 0.00255 0.00255 1.86281 A3 1.89099 -0.00069 0.00000 -0.00257 -0.00257 1.88842 A4 1.93580 0.00037 0.00000 0.00143 0.00143 1.93723 A5 1.95277 -0.00036 0.00000 -0.00131 -0.00131 1.95146 A6 1.87550 -0.00000 0.00000 -0.00007 -0.00007 1.87543 A7 1.94463 0.00000 0.00000 0.00006 0.00006 1.94469 A8 1.93579 0.00037 0.00000 0.00143 0.00143 1.93722 A9 1.95277 -0.00036 0.00000 -0.00131 -0.00131 1.95146 A10 1.86026 0.00071 0.00000 0.00255 0.00255 1.86281 A11 1.89099 -0.00069 0.00000 -0.00257 -0.00257 1.88842 A12 1.87550 -0.00000 0.00000 -0.00007 -0.00007 1.87543 D1 -2.87980 -0.00198 0.00000 0.00000 0.00000 -2.87980 D2 -0.81048 -0.00084 0.00000 0.00418 0.00418 -0.80630 D3 1.28346 -0.00084 0.00000 0.00419 0.00419 1.28765 D4 -0.81048 -0.00084 0.00000 0.00418 0.00418 -0.80630 D5 1.25884 0.00030 0.00000 0.00837 0.00837 1.26720 D6 -2.93040 0.00030 0.00000 0.00837 0.00837 -2.92203 D7 1.28347 -0.00084 0.00000 0.00419 0.00419 1.28766 D8 -2.93040 0.00030 0.00000 0.00837 0.00837 -2.92203 D9 -0.83645 0.00030 0.00000 0.00838 0.00838 -0.82808 Item Value Threshold Converged? Maximum Force 0.000118 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.006608 0.001800 NO RMS Displacement 0.002944 0.001200 NO Predicted change in Energy=-2.582459D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.410448 -1.009808 1.063187 2 6 0 0.008160 -0.000967 1.087558 3 6 0 1.429272 0.000971 1.655625 4 1 0 1.749337 1.009810 1.926527 5 1 0 -0.661438 0.602699 1.705556 6 1 0 -0.024543 0.406429 0.074816 7 1 0 1.488356 -0.602700 2.564903 8 1 0 2.151065 -0.406431 0.944481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092514 0.000000 3 C 2.181107 1.530445 0.000000 4 H 3.080403 2.181109 1.092514 0.000000 5 H 1.753800 1.093022 2.176153 2.454874 0.000000 6 H 1.769612 1.092103 2.185619 2.634303 1.761667 7 H 2.454862 2.176146 1.093022 1.753802 2.610188 8 H 2.634293 2.185615 1.092102 1.769615 3.083465 6 7 8 6 H 0.000000 7 H 3.083462 0.000000 8 H 2.479985 1.761667 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7833365 19.9222493 19.9105308 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1855139891 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000502 0.000107 0.001257 Rot= 1.000000 -0.000009 -0.000000 0.000022 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8577990464 A.U. after 5 cycles NFock= 5 Conv=0.89D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000808815 -0.000286776 -0.002018180 2 6 -0.000810925 0.000438548 0.002017716 3 6 -0.000803355 -0.000438553 0.002020669 4 1 0.000805276 0.000286775 -0.002019695 5 1 0.000000483 -0.000000029 0.000000258 6 1 0.000000420 -0.000000755 -0.000000045 7 1 -0.000000396 0.000000008 -0.000000243 8 1 -0.000000317 0.000000782 -0.000000480 ------------------------------------------------------------------- Cartesian Forces: Max 0.002020669 RMS 0.000900492 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001733037 RMS 0.000510770 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 391 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.59D-06 DEPred=-2.58D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.96D-02 DXNew= 5.0454D-01 5.8804D-02 Trust test= 1.00D+00 RLast= 1.96D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01331 0.05281 0.05353 0.05430 0.15971 Eigenvalues --- 0.16000 0.16000 0.16000 0.16065 0.16541 Eigenvalues --- 0.28289 0.34632 0.34636 0.34636 0.34636 Eigenvalues --- 0.34640 0.354361000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.33070985D-02 Quartic linear search produced a step of 0.00065. Iteration 1 RMS(Cart)= 0.00000633 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06455 -0.00000 -0.00000 -0.00000 -0.00000 2.06455 R2 2.89212 0.00000 0.00000 0.00000 0.00000 2.89213 R3 2.06551 -0.00000 0.00000 -0.00000 -0.00000 2.06551 R4 2.06377 -0.00000 -0.00000 -0.00000 -0.00000 2.06377 R5 2.06455 -0.00000 -0.00000 -0.00000 -0.00000 2.06455 R6 2.06551 -0.00000 0.00000 -0.00000 -0.00000 2.06551 R7 2.06377 -0.00000 -0.00000 -0.00000 -0.00000 2.06377 A1 1.94468 -0.00001 0.00000 -0.00002 -0.00002 1.94467 A2 1.86281 0.00059 0.00000 0.00000 0.00001 1.86281 A3 1.88842 -0.00057 -0.00000 0.00000 0.00000 1.88842 A4 1.93723 0.00031 0.00000 0.00000 0.00000 1.93723 A5 1.95146 -0.00031 -0.00000 0.00000 0.00000 1.95146 A6 1.87543 0.00000 -0.00000 0.00001 0.00001 1.87544 A7 1.94469 -0.00001 0.00000 -0.00002 -0.00002 1.94467 A8 1.93722 0.00031 0.00000 0.00000 0.00000 1.93722 A9 1.95146 -0.00031 -0.00000 0.00000 0.00000 1.95146 A10 1.86281 0.00059 0.00000 0.00000 0.00001 1.86281 A11 1.88842 -0.00057 -0.00000 0.00000 0.00000 1.88843 A12 1.87543 0.00000 -0.00000 0.00001 0.00001 1.87544 D1 -2.87980 -0.00173 0.00000 0.00000 0.00000 -2.87980 D2 -0.80630 -0.00079 0.00000 -0.00001 -0.00000 -0.80630 D3 1.28765 -0.00078 0.00000 0.00001 0.00001 1.28766 D4 -0.80630 -0.00079 0.00000 -0.00001 -0.00000 -0.80630 D5 1.26720 0.00016 0.00001 -0.00001 -0.00001 1.26720 D6 -2.92203 0.00016 0.00001 0.00000 0.00001 -2.92203 D7 1.28766 -0.00078 0.00000 0.00001 0.00001 1.28767 D8 -2.92203 0.00016 0.00001 0.00000 0.00001 -2.92202 D9 -0.82808 0.00017 0.00001 0.00001 0.00002 -0.82806 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000018 0.001800 YES RMS Displacement 0.000006 0.001200 YES Predicted change in Energy=-5.408316D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0925 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5304 -DE/DX = 0.0 ! ! R3 R(2,5) 1.093 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0921 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0925 -DE/DX = 0.0 ! ! R6 R(3,7) 1.093 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0921 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.4222 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.7309 -DE/DX = 0.0006 ! ! A3 A(1,2,6) 108.1984 -DE/DX = -0.0006 ! ! A4 A(3,2,5) 110.9948 -DE/DX = 0.0003 ! ! A5 A(3,2,6) 111.8105 -DE/DX = -0.0003 ! ! A6 A(5,2,6) 107.4544 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.4224 -DE/DX = 0.0 ! ! A8 A(2,3,7) 110.9943 -DE/DX = 0.0003 ! ! A9 A(2,3,8) 111.8102 -DE/DX = -0.0003 ! ! A10 A(4,3,7) 106.7311 -DE/DX = 0.0006 ! ! A11 A(4,3,8) 108.1987 -DE/DX = -0.0006 ! ! A12 A(7,3,8) 107.4544 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -165.0002 -DE/DX = -0.0017 ! ! D2 D(1,2,3,7) -46.1973 -DE/DX = -0.0008 ! ! D3 D(1,2,3,8) 73.7771 -DE/DX = -0.0008 ! ! D4 D(5,2,3,4) -46.1974 -DE/DX = -0.0008 ! ! D5 D(5,2,3,7) 72.6054 -DE/DX = 0.0002 ! ! D6 D(5,2,3,8) -167.4202 -DE/DX = 0.0002 ! ! D7 D(6,2,3,4) 73.7774 -DE/DX = -0.0008 ! ! D8 D(6,2,3,7) -167.4197 -DE/DX = 0.0002 ! ! D9 D(6,2,3,8) -47.4453 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00085542 RMS(Int)= 0.00126597 Iteration 2 RMS(Cart)= 0.00000105 RMS(Int)= 0.00126597 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126597 Iteration 1 RMS(Cart)= 0.00050355 RMS(Int)= 0.00074526 Iteration 2 RMS(Cart)= 0.00029650 RMS(Int)= 0.00083059 Iteration 3 RMS(Cart)= 0.00017458 RMS(Int)= 0.00094597 Iteration 4 RMS(Cart)= 0.00010280 RMS(Int)= 0.00102917 Iteration 5 RMS(Cart)= 0.00006053 RMS(Int)= 0.00108216 Iteration 6 RMS(Cart)= 0.00003564 RMS(Int)= 0.00111453 Iteration 7 RMS(Cart)= 0.00002099 RMS(Int)= 0.00113397 Iteration 8 RMS(Cart)= 0.00001236 RMS(Int)= 0.00114553 Iteration 9 RMS(Cart)= 0.00000728 RMS(Int)= 0.00115238 Iteration 10 RMS(Cart)= 0.00000428 RMS(Int)= 0.00115643 Iteration 11 RMS(Cart)= 0.00000252 RMS(Int)= 0.00115881 Iteration 12 RMS(Cart)= 0.00000149 RMS(Int)= 0.00116022 Iteration 13 RMS(Cart)= 0.00000087 RMS(Int)= 0.00116105 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.411363 -1.009446 1.065973 2 6 0 0.008705 -0.001120 1.086192 3 6 0 1.429818 0.001123 1.654260 4 1 0 1.748079 1.009448 1.929176 5 1 0 -0.659793 0.602509 1.705418 6 1 0 -0.025818 0.406333 0.073533 7 1 0 1.487259 -0.602509 2.563669 8 1 0 2.152872 -0.406336 0.944431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092514 0.000000 3 C 2.181119 1.530447 0.000000 4 H 3.079649 2.181121 1.092514 0.000000 5 H 1.751858 1.093022 2.175030 2.452247 0.000000 6 H 1.771443 1.092102 2.186725 2.637019 1.761663 7 H 2.452235 2.175024 1.093022 1.751860 2.607393 8 H 2.637008 2.186721 1.092102 1.771446 3.083497 6 7 8 6 H 0.000000 7 H 3.083494 0.000000 8 H 2.483059 1.761663 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7851227 19.9237961 19.9089019 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1856094209 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000573 -0.000142 -0.001433 Rot= 1.000000 0.000012 -0.000000 -0.000030 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8577591710 A.U. after 6 cycles NFock= 6 Conv=0.29D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000928817 -0.000337082 -0.002335193 2 6 -0.000965851 0.000512452 0.002379970 3 6 -0.000940789 -0.000512472 0.002389897 4 1 0.000936855 0.000337102 -0.002332079 5 1 -0.000003494 0.000172270 -0.000054206 6 1 0.000018397 -0.000167929 0.000000812 7 1 0.000040026 -0.000172292 -0.000036948 8 1 -0.000013963 0.000167951 -0.000012253 ------------------------------------------------------------------- Cartesian Forces: Max 0.002389897 RMS 0.001054767 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002025604 RMS 0.000599603 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 392 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01331 0.05264 0.05353 0.05446 0.15971 Eigenvalues --- 0.16000 0.16000 0.16000 0.16065 0.16541 Eigenvalues --- 0.28289 0.34632 0.34636 0.34636 0.34636 Eigenvalues --- 0.34640 0.354361000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.20404685D-06 EMin= 1.33054766D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00295301 RMS(Int)= 0.00000696 Iteration 2 RMS(Cart)= 0.00000628 RMS(Int)= 0.00000135 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000135 Iteration 1 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06455 -0.00000 0.00000 -0.00002 -0.00002 2.06453 R2 2.89213 0.00002 0.00000 0.00021 0.00021 2.89233 R3 2.06551 0.00007 0.00000 0.00001 0.00001 2.06552 R4 2.06377 -0.00006 0.00000 -0.00004 -0.00004 2.06374 R5 2.06455 -0.00000 0.00000 -0.00002 -0.00002 2.06453 R6 2.06551 0.00007 0.00000 0.00001 0.00001 2.06552 R7 2.06377 -0.00006 0.00000 -0.00004 -0.00004 2.06373 A1 1.94470 0.00000 0.00000 0.00006 0.00006 1.94476 A2 1.85983 0.00073 0.00000 0.00256 0.00256 1.86239 A3 1.89128 -0.00070 0.00000 -0.00257 -0.00258 1.88870 A4 1.93566 0.00038 0.00000 0.00144 0.00144 1.93710 A5 1.95302 -0.00037 0.00000 -0.00131 -0.00131 1.95170 A6 1.87543 -0.00000 0.00000 -0.00007 -0.00007 1.87535 A7 1.94470 0.00000 0.00000 0.00006 0.00006 1.94476 A8 1.93565 0.00038 0.00000 0.00144 0.00144 1.93709 A9 1.95301 -0.00037 0.00000 -0.00131 -0.00131 1.95170 A10 1.85983 0.00073 0.00000 0.00256 0.00256 1.86239 A11 1.89128 -0.00070 0.00000 -0.00257 -0.00258 1.88871 A12 1.87543 -0.00000 0.00000 -0.00007 -0.00007 1.87535 D1 -2.87107 -0.00203 0.00000 0.00000 0.00000 -2.87107 D2 -0.80233 -0.00086 0.00000 0.00419 0.00420 -0.79813 D3 1.29159 -0.00086 0.00000 0.00420 0.00420 1.29579 D4 -0.80233 -0.00086 0.00000 0.00419 0.00420 -0.79813 D5 1.26641 0.00030 0.00000 0.00839 0.00839 1.27481 D6 -2.92285 0.00030 0.00000 0.00840 0.00840 -2.91446 D7 1.29160 -0.00086 0.00000 0.00420 0.00420 1.29580 D8 -2.92284 0.00030 0.00000 0.00840 0.00840 -2.91445 D9 -0.82893 0.00031 0.00000 0.00840 0.00840 -0.82053 Item Value Threshold Converged? Maximum Force 0.000119 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.006630 0.001800 NO RMS Displacement 0.002953 0.001200 NO Predicted change in Energy=-2.592468D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.412093 -1.009229 1.067069 2 6 0 0.008174 -0.001000 1.087373 3 6 0 1.429389 0.001003 1.655481 4 1 0 1.747852 1.009231 1.930474 5 1 0 -0.660492 0.605804 1.703311 6 1 0 -0.024232 0.402825 0.073214 7 1 0 1.489218 -0.605805 2.562625 8 1 0 2.151944 -0.402827 0.943106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092503 0.000000 3 C 2.181250 1.530557 0.000000 4 H 3.079774 2.181253 1.092503 0.000000 5 H 1.753522 1.093026 2.176161 2.452443 0.000000 6 H 1.769768 1.092082 2.185874 2.637693 1.761603 7 H 2.452431 2.176154 1.093026 1.753524 2.612981 8 H 2.637683 2.185869 1.092081 1.769772 3.083025 6 7 8 6 H 0.000000 7 H 3.083023 0.000000 8 H 2.478211 1.761603 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7888335 19.9198878 19.9074517 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1842105396 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000504 0.000112 0.001260 Rot= 1.000000 -0.000009 0.000000 0.000023 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8577617679 A.U. after 5 cycles NFock= 5 Conv=0.91D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000830629 -0.000304426 -0.002072538 2 6 -0.000832784 0.000465481 0.002072067 3 6 -0.000824986 -0.000465487 0.002075112 4 1 0.000826948 0.000304426 -0.002074124 5 1 0.000000502 -0.000000020 0.000000275 6 1 0.000000442 -0.000000779 -0.000000055 7 1 -0.000000425 0.000000009 -0.000000237 8 1 -0.000000328 0.000000796 -0.000000500 ------------------------------------------------------------------- Cartesian Forces: Max 0.002075112 RMS 0.000925643 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001780799 RMS 0.000524832 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 392 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.60D-06 DEPred=-2.59D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.97D-02 DXNew= 5.0454D-01 5.8975D-02 Trust test= 1.00D+00 RLast= 1.97D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01328 0.05279 0.05352 0.05431 0.15971 Eigenvalues --- 0.16000 0.16000 0.16000 0.16065 0.16541 Eigenvalues --- 0.28288 0.34632 0.34636 0.34636 0.34636 Eigenvalues --- 0.34640 0.354371000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.32816974D-02 Quartic linear search produced a step of 0.00066. Iteration 1 RMS(Cart)= 0.00000655 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06453 -0.00000 -0.00000 -0.00000 -0.00000 2.06453 R2 2.89233 0.00000 0.00000 0.00000 0.00000 2.89234 R3 2.06552 -0.00000 0.00000 -0.00000 -0.00000 2.06552 R4 2.06374 -0.00000 -0.00000 -0.00000 -0.00000 2.06373 R5 2.06453 -0.00000 -0.00000 -0.00000 -0.00000 2.06453 R6 2.06552 -0.00000 0.00000 -0.00000 -0.00000 2.06552 R7 2.06373 -0.00000 -0.00000 -0.00000 -0.00000 2.06373 A1 1.94476 -0.00001 0.00000 -0.00002 -0.00002 1.94474 A2 1.86239 0.00061 0.00000 0.00000 0.00001 1.86239 A3 1.88870 -0.00058 -0.00000 0.00000 0.00000 1.88870 A4 1.93710 0.00032 0.00000 0.00000 0.00000 1.93710 A5 1.95170 -0.00032 -0.00000 0.00000 0.00000 1.95170 A6 1.87535 0.00000 -0.00000 0.00001 0.00001 1.87536 A7 1.94476 -0.00001 0.00000 -0.00002 -0.00002 1.94475 A8 1.93709 0.00032 0.00000 0.00000 0.00000 1.93709 A9 1.95170 -0.00032 -0.00000 0.00000 0.00000 1.95170 A10 1.86239 0.00061 0.00000 0.00000 0.00001 1.86240 A11 1.88871 -0.00058 -0.00000 0.00000 0.00000 1.88871 A12 1.87535 0.00000 -0.00000 0.00001 0.00001 1.87536 D1 -2.87107 -0.00178 0.00000 0.00000 0.00000 -2.87107 D2 -0.79813 -0.00081 0.00000 -0.00001 -0.00000 -0.79813 D3 1.29579 -0.00080 0.00000 0.00001 0.00001 1.29580 D4 -0.79813 -0.00081 0.00000 -0.00001 -0.00000 -0.79814 D5 1.27481 0.00016 0.00001 -0.00001 -0.00001 1.27480 D6 -2.91446 0.00017 0.00001 0.00000 0.00001 -2.91445 D7 1.29580 -0.00080 0.00000 0.00001 0.00001 1.29581 D8 -2.91445 0.00017 0.00001 0.00000 0.00001 -2.91444 D9 -0.82053 0.00018 0.00001 0.00001 0.00002 -0.82051 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000019 0.001800 YES RMS Displacement 0.000007 0.001200 YES Predicted change in Energy=-5.555478D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0925 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5306 -DE/DX = 0.0 ! ! R3 R(2,5) 1.093 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0921 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0925 -DE/DX = 0.0 ! ! R6 R(3,7) 1.093 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0921 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.4265 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.7069 -DE/DX = 0.0006 ! ! A3 A(1,2,6) 108.2147 -DE/DX = -0.0006 ! ! A4 A(3,2,5) 110.9874 -DE/DX = 0.0003 ! ! A5 A(3,2,6) 111.8244 -DE/DX = -0.0003 ! ! A6 A(5,2,6) 107.4498 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.4267 -DE/DX = 0.0 ! ! A8 A(2,3,7) 110.9869 -DE/DX = 0.0003 ! ! A9 A(2,3,8) 111.8241 -DE/DX = -0.0003 ! ! A10 A(4,3,7) 106.7071 -DE/DX = 0.0006 ! ! A11 A(4,3,8) 108.215 -DE/DX = -0.0006 ! ! A12 A(7,3,8) 107.4499 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -164.5002 -DE/DX = -0.0018 ! ! D2 D(1,2,3,7) -45.7296 -DE/DX = -0.0008 ! ! D3 D(1,2,3,8) 74.2433 -DE/DX = -0.0008 ! ! D4 D(5,2,3,4) -45.7297 -DE/DX = -0.0008 ! ! D5 D(5,2,3,7) 73.041 -DE/DX = 0.0002 ! ! D6 D(5,2,3,8) -166.9861 -DE/DX = 0.0002 ! ! D7 D(6,2,3,4) 74.2437 -DE/DX = -0.0008 ! ! D8 D(6,2,3,7) -166.9857 -DE/DX = 0.0002 ! ! D9 D(6,2,3,8) -47.0127 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00085525 RMS(Int)= 0.00126595 Iteration 2 RMS(Cart)= 0.00000105 RMS(Int)= 0.00126595 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126595 Iteration 1 RMS(Cart)= 0.00050343 RMS(Int)= 0.00074522 Iteration 2 RMS(Cart)= 0.00029641 RMS(Int)= 0.00083054 Iteration 3 RMS(Cart)= 0.00017453 RMS(Int)= 0.00094591 Iteration 4 RMS(Cart)= 0.00010276 RMS(Int)= 0.00102910 Iteration 5 RMS(Cart)= 0.00006051 RMS(Int)= 0.00108208 Iteration 6 RMS(Cart)= 0.00003563 RMS(Int)= 0.00111445 Iteration 7 RMS(Cart)= 0.00002098 RMS(Int)= 0.00113387 Iteration 8 RMS(Cart)= 0.00001235 RMS(Int)= 0.00114543 Iteration 9 RMS(Cart)= 0.00000727 RMS(Int)= 0.00115228 Iteration 10 RMS(Cart)= 0.00000428 RMS(Int)= 0.00115633 Iteration 11 RMS(Cart)= 0.00000252 RMS(Int)= 0.00115871 Iteration 12 RMS(Cart)= 0.00000148 RMS(Int)= 0.00116012 Iteration 13 RMS(Cart)= 0.00000087 RMS(Int)= 0.00116095 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.413001 -1.008855 1.069856 2 6 0 0.008719 -0.001157 1.086008 3 6 0 1.429936 0.001161 1.654117 4 1 0 1.746589 1.008857 1.933118 5 1 0 -0.658851 0.605609 1.703172 6 1 0 -0.025508 0.402724 0.071932 7 1 0 1.488125 -0.605610 2.561392 8 1 0 2.153752 -0.402727 0.943057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092503 0.000000 3 C 2.181262 1.530558 0.000000 4 H 3.078995 2.181265 1.092503 0.000000 5 H 1.751578 1.093026 2.175038 2.449821 0.000000 6 H 1.771598 1.092082 2.186980 2.640406 1.761598 7 H 2.449809 2.175032 1.093026 1.751581 2.610191 8 H 2.640396 2.186975 1.092081 1.771601 3.083058 6 7 8 6 H 0.000000 7 H 3.083056 0.000000 8 H 2.481287 1.761598 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7906564 19.9214862 19.9057738 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1843093939 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000573 -0.000147 -0.001432 Rot= 1.000000 0.000012 -0.000000 -0.000031 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8577208811 A.U. after 6 cycles NFock= 6 Conv=0.29D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000950351 -0.000356304 -0.002389288 2 6 -0.000987947 0.000541875 0.002434124 3 6 -0.000962112 -0.000541896 0.002444361 4 1 0.000958549 0.000356325 -0.002386125 5 1 -0.000003376 0.000172297 -0.000055094 6 1 0.000018212 -0.000167894 0.000001391 7 1 0.000040551 -0.000172309 -0.000037666 8 1 -0.000014228 0.000167906 -0.000011703 ------------------------------------------------------------------- Cartesian Forces: Max 0.002444361 RMS 0.001079922 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002073387 RMS 0.000613613 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 393 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01328 0.05262 0.05352 0.05447 0.15971 Eigenvalues --- 0.16000 0.16000 0.16000 0.16065 0.16541 Eigenvalues --- 0.28288 0.34632 0.34636 0.34636 0.34636 Eigenvalues --- 0.34640 0.354371000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.22524537D-06 EMin= 1.32800348D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00296171 RMS(Int)= 0.00000701 Iteration 2 RMS(Cart)= 0.00000632 RMS(Int)= 0.00000136 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000136 Iteration 1 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06453 -0.00000 0.00000 -0.00002 -0.00002 2.06451 R2 2.89234 0.00002 0.00000 0.00021 0.00021 2.89255 R3 2.06552 0.00007 0.00000 0.00001 0.00001 2.06553 R4 2.06374 -0.00006 0.00000 -0.00004 -0.00004 2.06370 R5 2.06453 -0.00000 0.00000 -0.00002 -0.00002 2.06451 R6 2.06552 0.00007 0.00000 0.00001 0.00001 2.06553 R7 2.06373 -0.00006 0.00000 -0.00004 -0.00004 2.06369 A1 1.94477 0.00000 0.00000 0.00007 0.00006 1.94484 A2 1.85941 0.00075 0.00000 0.00257 0.00256 1.86197 A3 1.89156 -0.00072 0.00000 -0.00258 -0.00258 1.88898 A4 1.93553 0.00039 0.00000 0.00144 0.00144 1.93697 A5 1.95326 -0.00038 0.00000 -0.00132 -0.00132 1.95194 A6 1.87535 -0.00000 0.00000 -0.00008 -0.00007 1.87527 A7 1.94478 0.00000 0.00000 0.00007 0.00006 1.94484 A8 1.93552 0.00039 0.00000 0.00144 0.00144 1.93696 A9 1.95325 -0.00038 0.00000 -0.00132 -0.00132 1.95194 A10 1.85941 0.00075 0.00000 0.00257 0.00256 1.86198 A11 1.89157 -0.00072 0.00000 -0.00258 -0.00258 1.88898 A12 1.87535 -0.00000 0.00000 -0.00008 -0.00007 1.87527 D1 -2.86235 -0.00207 0.00000 0.00000 0.00000 -2.86234 D2 -0.79416 -0.00088 0.00000 0.00421 0.00421 -0.78995 D3 1.29973 -0.00088 0.00000 0.00421 0.00421 1.30394 D4 -0.79416 -0.00088 0.00000 0.00421 0.00421 -0.78996 D5 1.27402 0.00030 0.00000 0.00841 0.00842 1.28243 D6 -2.91528 0.00031 0.00000 0.00842 0.00842 -2.90686 D7 1.29973 -0.00088 0.00000 0.00421 0.00421 1.30395 D8 -2.91527 0.00031 0.00000 0.00842 0.00842 -2.90685 D9 -0.82138 0.00031 0.00000 0.00843 0.00843 -0.81295 Item Value Threshold Converged? Maximum Force 0.000119 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.006652 0.001800 NO RMS Displacement 0.002962 0.001200 NO Predicted change in Energy=-2.602815D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.413740 -1.008630 1.070952 2 6 0 0.008185 -0.001033 1.087191 3 6 0 1.429507 0.001036 1.655341 4 1 0 1.746369 1.008632 1.934422 5 1 0 -0.659547 0.608909 1.701047 6 1 0 -0.023924 0.399204 0.071624 7 1 0 1.490094 -0.608909 2.560333 8 1 0 2.152816 -0.399207 0.941742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092491 0.000000 3 C 2.181398 1.530671 0.000000 4 H 3.079124 2.181401 1.092491 0.000000 5 H 1.753246 1.093030 2.176176 2.450036 0.000000 6 H 1.769918 1.092061 2.186129 2.641091 1.761537 7 H 2.450024 2.176170 1.093030 1.753249 2.615800 8 H 2.641080 2.186124 1.092060 1.769922 3.082568 6 7 8 6 H 0.000000 7 H 3.082566 0.000000 8 H 2.476442 1.761537 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7944806 19.9174552 19.9042882 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1828693804 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000505 0.000116 0.001264 Rot= 1.000000 -0.000010 0.000000 0.000024 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8577234885 A.U. after 5 cycles NFock= 5 Conv=0.94D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000851943 -0.000322417 -0.002125641 2 6 -0.000854142 0.000492937 0.002125163 3 6 -0.000846112 -0.000492943 0.002128301 4 1 0.000848118 0.000322420 -0.002127298 5 1 0.000000522 -0.000000011 0.000000292 6 1 0.000000464 -0.000000803 -0.000000066 7 1 -0.000000453 0.000000010 -0.000000232 8 1 -0.000000338 0.000000809 -0.000000519 ------------------------------------------------------------------- Cartesian Forces: Max 0.002128301 RMS 0.000950311 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001827577 RMS 0.000538603 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 393 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.61D-06 DEPred=-2.60D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.97D-02 DXNew= 5.0454D-01 5.9151D-02 Trust test= 1.00D+00 RLast= 1.97D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01326 0.05276 0.05352 0.05432 0.15971 Eigenvalues --- 0.16000 0.16000 0.16000 0.16065 0.16540 Eigenvalues --- 0.28287 0.34632 0.34636 0.34636 0.34636 Eigenvalues --- 0.34640 0.354381000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.32556560D-02 Quartic linear search produced a step of 0.00067. Iteration 1 RMS(Cart)= 0.00000678 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06451 -0.00000 -0.00000 -0.00000 -0.00000 2.06451 R2 2.89255 0.00000 0.00000 0.00000 0.00000 2.89255 R3 2.06553 -0.00000 0.00000 -0.00000 -0.00000 2.06553 R4 2.06370 -0.00000 -0.00000 -0.00000 -0.00000 2.06370 R5 2.06451 -0.00000 -0.00000 -0.00000 -0.00000 2.06451 R6 2.06553 -0.00000 0.00000 -0.00000 -0.00000 2.06553 R7 2.06369 -0.00000 -0.00000 -0.00000 -0.00000 2.06369 A1 1.94484 -0.00001 0.00000 -0.00002 -0.00002 1.94482 A2 1.86197 0.00062 0.00000 0.00000 0.00001 1.86198 A3 1.88898 -0.00060 -0.00000 0.00000 0.00000 1.88898 A4 1.93697 0.00033 0.00000 0.00000 0.00000 1.93697 A5 1.95194 -0.00033 -0.00000 0.00000 0.00000 1.95194 A6 1.87527 0.00000 -0.00000 0.00001 0.00001 1.87528 A7 1.94484 -0.00001 0.00000 -0.00002 -0.00002 1.94482 A8 1.93696 0.00033 0.00000 0.00000 0.00000 1.93696 A9 1.95194 -0.00033 -0.00000 0.00000 0.00000 1.95194 A10 1.86198 0.00062 0.00000 0.00000 0.00001 1.86198 A11 1.88898 -0.00060 -0.00000 0.00000 0.00000 1.88899 A12 1.87527 0.00000 -0.00000 0.00001 0.00001 1.87528 D1 -2.86234 -0.00183 0.00000 0.00000 0.00000 -2.86234 D2 -0.78995 -0.00083 0.00000 -0.00001 -0.00000 -0.78996 D3 1.30394 -0.00082 0.00000 0.00001 0.00001 1.30395 D4 -0.78996 -0.00083 0.00000 -0.00001 -0.00000 -0.78996 D5 1.28243 0.00016 0.00001 -0.00001 -0.00001 1.28243 D6 -2.90686 0.00017 0.00001 0.00000 0.00001 -2.90685 D7 1.30395 -0.00082 0.00000 0.00001 0.00001 1.30396 D8 -2.90685 0.00017 0.00001 0.00000 0.00001 -2.90684 D9 -0.81295 0.00018 0.00001 0.00001 0.00002 -0.81293 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000019 0.001800 YES RMS Displacement 0.000007 0.001200 YES Predicted change in Energy=-5.699307D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0925 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5307 -DE/DX = 0.0 ! ! R3 R(2,5) 1.093 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0921 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0925 -DE/DX = 0.0 ! ! R6 R(3,7) 1.093 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0921 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.4309 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.6833 -DE/DX = 0.0006 ! ! A3 A(1,2,6) 108.2304 -DE/DX = -0.0006 ! ! A4 A(3,2,5) 110.9803 -DE/DX = 0.0003 ! ! A5 A(3,2,6) 111.8381 -DE/DX = -0.0003 ! ! A6 A(5,2,6) 107.4452 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.4311 -DE/DX = 0.0 ! ! A8 A(2,3,7) 110.9798 -DE/DX = 0.0003 ! ! A9 A(2,3,8) 111.8377 -DE/DX = -0.0003 ! ! A10 A(4,3,7) 106.6835 -DE/DX = 0.0006 ! ! A11 A(4,3,8) 108.2308 -DE/DX = -0.0006 ! ! A12 A(7,3,8) 107.4453 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -164.0002 -DE/DX = -0.0018 ! ! D2 D(1,2,3,7) -45.2611 -DE/DX = -0.0008 ! ! D3 D(1,2,3,8) 74.7103 -DE/DX = -0.0008 ! ! D4 D(5,2,3,4) -45.2611 -DE/DX = -0.0008 ! ! D5 D(5,2,3,7) 73.478 -DE/DX = 0.0002 ! ! D6 D(5,2,3,8) -166.5506 -DE/DX = 0.0002 ! ! D7 D(6,2,3,4) 74.7107 -DE/DX = -0.0008 ! ! D8 D(6,2,3,7) -166.5501 -DE/DX = 0.0002 ! ! D9 D(6,2,3,8) -46.5787 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00085508 RMS(Int)= 0.00126592 Iteration 2 RMS(Cart)= 0.00000105 RMS(Int)= 0.00126592 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126592 Iteration 1 RMS(Cart)= 0.00050330 RMS(Int)= 0.00074517 Iteration 2 RMS(Cart)= 0.00029633 RMS(Int)= 0.00083049 Iteration 3 RMS(Cart)= 0.00017447 RMS(Int)= 0.00094585 Iteration 4 RMS(Cart)= 0.00010272 RMS(Int)= 0.00102903 Iteration 5 RMS(Cart)= 0.00006048 RMS(Int)= 0.00108200 Iteration 6 RMS(Cart)= 0.00003561 RMS(Int)= 0.00111436 Iteration 7 RMS(Cart)= 0.00002097 RMS(Int)= 0.00113378 Iteration 8 RMS(Cart)= 0.00001234 RMS(Int)= 0.00114534 Iteration 9 RMS(Cart)= 0.00000727 RMS(Int)= 0.00115218 Iteration 10 RMS(Cart)= 0.00000428 RMS(Int)= 0.00115622 Iteration 11 RMS(Cart)= 0.00000252 RMS(Int)= 0.00115861 Iteration 12 RMS(Cart)= 0.00000148 RMS(Int)= 0.00116002 Iteration 13 RMS(Cart)= 0.00000087 RMS(Int)= 0.00116084 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.414642 -1.008245 1.073739 2 6 0 0.008730 -0.001195 1.085827 3 6 0 1.430053 0.001199 1.653978 4 1 0 1.745101 1.008247 1.937063 5 1 0 -0.657910 0.608709 1.700906 6 1 0 -0.025202 0.399098 0.070342 7 1 0 1.489005 -0.608709 2.559102 8 1 0 2.154626 -0.399101 0.941694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092492 0.000000 3 C 2.181410 1.530673 0.000000 4 H 3.078321 2.181413 1.092492 0.000000 5 H 1.751302 1.093030 2.175053 2.447420 0.000000 6 H 1.771746 1.092061 2.187234 2.643801 1.761532 7 H 2.447408 2.175047 1.093029 1.751304 2.613016 8 H 2.643791 2.187230 1.092060 1.771750 3.082603 6 7 8 6 H 0.000000 7 H 3.082601 0.000000 8 H 2.479522 1.761532 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7963389 19.9191052 19.9025615 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1829716002 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000572 -0.000151 -0.001431 Rot= 1.000000 0.000013 -0.000000 -0.000032 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8576816115 A.U. after 6 cycles NFock= 6 Conv=0.29D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000971386 -0.000375864 -0.002442117 2 6 -0.001009538 0.000571828 0.002487021 3 6 -0.000982936 -0.000571848 0.002497567 4 1 0.000979731 0.000375884 -0.002438909 5 1 -0.000003258 0.000172320 -0.000055988 6 1 0.000018031 -0.000167861 0.000001971 7 1 0.000041082 -0.000172322 -0.000038388 8 1 -0.000014497 0.000167862 -0.000011156 ------------------------------------------------------------------- Cartesian Forces: Max 0.002497567 RMS 0.001104600 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002120186 RMS 0.000627336 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 394 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01325 0.05259 0.05352 0.05448 0.15971 Eigenvalues --- 0.16000 0.16000 0.16000 0.16065 0.16541 Eigenvalues --- 0.28287 0.34632 0.34636 0.34636 0.34636 Eigenvalues --- 0.34640 0.354381000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.24710352D-06 EMin= 1.32539534D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00297065 RMS(Int)= 0.00000705 Iteration 2 RMS(Cart)= 0.00000636 RMS(Int)= 0.00000137 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000137 Iteration 1 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06451 -0.00000 0.00000 -0.00002 -0.00002 2.06449 R2 2.89255 0.00002 0.00000 0.00022 0.00022 2.89277 R3 2.06553 0.00007 0.00000 0.00001 0.00001 2.06553 R4 2.06370 -0.00006 0.00000 -0.00004 -0.00004 2.06366 R5 2.06451 -0.00000 0.00000 -0.00002 -0.00002 2.06449 R6 2.06553 0.00007 0.00000 0.00001 0.00001 2.06553 R7 2.06369 -0.00006 0.00000 -0.00004 -0.00004 2.06366 A1 1.94485 0.00000 0.00000 0.00007 0.00006 1.94492 A2 1.85900 0.00076 0.00000 0.00257 0.00257 1.86157 A3 1.89183 -0.00073 0.00000 -0.00259 -0.00259 1.88924 A4 1.93541 0.00040 0.00000 0.00145 0.00145 1.93686 A5 1.95350 -0.00039 0.00000 -0.00132 -0.00132 1.95218 A6 1.87527 -0.00000 0.00000 -0.00008 -0.00008 1.87519 A7 1.94485 0.00000 0.00000 0.00007 0.00006 1.94492 A8 1.93540 0.00040 0.00000 0.00145 0.00145 1.93685 A9 1.95349 -0.00039 0.00000 -0.00132 -0.00132 1.95217 A10 1.85900 0.00076 0.00000 0.00257 0.00257 1.86157 A11 1.89184 -0.00073 0.00000 -0.00259 -0.00259 1.88925 A12 1.87527 -0.00000 0.00000 -0.00008 -0.00008 1.87519 D1 -2.85362 -0.00212 0.00000 0.00000 0.00000 -2.85362 D2 -0.78599 -0.00091 0.00000 0.00422 0.00422 -0.78176 D3 1.30788 -0.00090 0.00000 0.00423 0.00423 1.31210 D4 -0.78599 -0.00091 0.00000 0.00422 0.00422 -0.78177 D5 1.28164 0.00031 0.00000 0.00844 0.00844 1.29009 D6 -2.90768 0.00031 0.00000 0.00845 0.00845 -2.89923 D7 1.30789 -0.00090 0.00000 0.00423 0.00423 1.31211 D8 -2.90767 0.00031 0.00000 0.00845 0.00845 -2.89922 D9 -0.81380 0.00032 0.00000 0.00845 0.00845 -0.80535 Item Value Threshold Converged? Maximum Force 0.000119 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.006675 0.001800 NO RMS Displacement 0.002970 0.001200 NO Predicted change in Energy=-2.613498D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.415391 -1.008012 1.074835 2 6 0 0.008193 -0.001067 1.087013 3 6 0 1.429624 0.001070 1.655207 4 1 0 1.744889 1.008014 1.938374 5 1 0 -0.658604 0.612013 1.698762 6 1 0 -0.023619 0.395566 0.070045 7 1 0 1.490986 -0.612013 2.558027 8 1 0 2.153683 -0.395569 0.940388 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092480 0.000000 3 C 2.181550 1.530789 0.000000 4 H 3.078452 2.181552 1.092480 0.000000 5 H 1.752974 1.093033 2.176199 2.447653 0.000000 6 H 1.770062 1.092040 2.186385 2.644496 1.761469 7 H 2.447641 2.176192 1.093033 1.752976 2.618647 8 H 2.644486 2.186380 1.092039 1.770066 3.082095 6 7 8 6 H 0.000000 7 H 3.082093 0.000000 8 H 2.474678 1.761469 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.8002749 19.9149523 19.9010420 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1814910363 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000507 0.000120 0.001268 Rot= 1.000000 -0.000010 0.000000 0.000025 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8576842297 A.U. after 5 cycles NFock= 5 Conv=0.96D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000872741 -0.000340729 -0.002177452 2 6 -0.000874987 0.000520881 0.002176966 3 6 -0.000866721 -0.000520888 0.002180198 4 1 0.000868770 0.000340733 -0.002179182 5 1 0.000000541 -0.000000002 0.000000310 6 1 0.000000485 -0.000000827 -0.000000075 7 1 -0.000000481 0.000000010 -0.000000227 8 1 -0.000000349 0.000000822 -0.000000538 ------------------------------------------------------------------- Cartesian Forces: Max 0.002180198 RMS 0.000974480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001873337 RMS 0.000552072 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 394 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.62D-06 DEPred=-2.61D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.98D-02 DXNew= 5.0454D-01 5.9332D-02 Trust test= 1.00D+00 RLast= 1.98D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01323 0.05273 0.05351 0.05434 0.15971 Eigenvalues --- 0.16000 0.16000 0.16000 0.16065 0.16540 Eigenvalues --- 0.28287 0.34632 0.34636 0.34636 0.34636 Eigenvalues --- 0.34640 0.354381000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.32289953D-02 Quartic linear search produced a step of 0.00068. Iteration 1 RMS(Cart)= 0.00000701 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06449 -0.00000 -0.00000 -0.00000 -0.00000 2.06449 R2 2.89277 0.00000 0.00000 0.00000 0.00000 2.89278 R3 2.06553 -0.00000 0.00000 -0.00000 -0.00000 2.06553 R4 2.06366 -0.00000 -0.00000 -0.00000 -0.00000 2.06366 R5 2.06449 -0.00000 -0.00000 -0.00000 -0.00000 2.06449 R6 2.06553 -0.00000 0.00000 -0.00000 -0.00000 2.06553 R7 2.06366 -0.00000 -0.00000 -0.00000 -0.00000 2.06365 A1 1.94492 -0.00001 0.00000 -0.00002 -0.00002 1.94490 A2 1.86157 0.00064 0.00000 0.00000 0.00001 1.86157 A3 1.88924 -0.00061 -0.00000 0.00000 0.00000 1.88924 A4 1.93686 0.00034 0.00000 0.00000 0.00000 1.93686 A5 1.95218 -0.00033 -0.00000 0.00000 0.00000 1.95218 A6 1.87519 0.00000 -0.00000 0.00001 0.00001 1.87520 A7 1.94492 -0.00001 0.00000 -0.00002 -0.00002 1.94490 A8 1.93685 0.00034 0.00000 0.00000 0.00000 1.93685 A9 1.95217 -0.00033 -0.00000 0.00000 0.00000 1.95217 A10 1.86157 0.00064 0.00000 0.00000 0.00001 1.86158 A11 1.88925 -0.00061 -0.00000 0.00000 0.00000 1.88925 A12 1.87519 0.00000 -0.00000 0.00001 0.00001 1.87520 D1 -2.85362 -0.00187 0.00000 0.00000 0.00000 -2.85362 D2 -0.78176 -0.00085 0.00000 -0.00001 -0.00000 -0.78177 D3 1.31210 -0.00084 0.00000 0.00001 0.00001 1.31212 D4 -0.78177 -0.00085 0.00000 -0.00001 -0.00000 -0.78177 D5 1.29009 0.00017 0.00001 -0.00001 -0.00001 1.29008 D6 -2.89923 0.00018 0.00001 0.00000 0.00001 -2.89922 D7 1.31211 -0.00084 0.00000 0.00001 0.00001 1.31212 D8 -2.89922 0.00018 0.00001 0.00000 0.00001 -2.89921 D9 -0.80535 0.00019 0.00001 0.00001 0.00002 -0.80533 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000020 0.001800 YES RMS Displacement 0.000007 0.001200 YES Predicted change in Energy=-5.839699D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0925 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5308 -DE/DX = 0.0 ! ! R3 R(2,5) 1.093 -DE/DX = 0.0 ! ! R4 R(2,6) 1.092 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0925 -DE/DX = 0.0 ! ! R6 R(3,7) 1.093 -DE/DX = 0.0 ! ! R7 R(3,8) 1.092 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.4354 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.66 -DE/DX = 0.0006 ! ! A3 A(1,2,6) 108.2456 -DE/DX = -0.0006 ! ! A4 A(3,2,5) 110.9736 -DE/DX = 0.0003 ! ! A5 A(3,2,6) 111.8516 -DE/DX = -0.0003 ! ! A6 A(5,2,6) 107.4405 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.4356 -DE/DX = 0.0 ! ! A8 A(2,3,7) 110.9731 -DE/DX = 0.0003 ! ! A9 A(2,3,8) 111.8512 -DE/DX = -0.0003 ! ! A10 A(4,3,7) 106.6602 -DE/DX = 0.0006 ! ! A11 A(4,3,8) 108.246 -DE/DX = -0.0006 ! ! A12 A(7,3,8) 107.4405 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -163.5002 -DE/DX = -0.0019 ! ! D2 D(1,2,3,7) -44.7918 -DE/DX = -0.0009 ! ! D3 D(1,2,3,8) 75.1781 -DE/DX = -0.0008 ! ! D4 D(5,2,3,4) -44.7919 -DE/DX = -0.0009 ! ! D5 D(5,2,3,7) 73.9165 -DE/DX = 0.0002 ! ! D6 D(5,2,3,8) -166.1136 -DE/DX = 0.0002 ! ! D7 D(6,2,3,4) 75.1785 -DE/DX = -0.0008 ! ! D8 D(6,2,3,7) -166.1132 -DE/DX = 0.0002 ! ! D9 D(6,2,3,8) -46.1433 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00085490 RMS(Int)= 0.00126590 Iteration 2 RMS(Cart)= 0.00000105 RMS(Int)= 0.00126590 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126590 Iteration 1 RMS(Cart)= 0.00050318 RMS(Int)= 0.00074513 Iteration 2 RMS(Cart)= 0.00029624 RMS(Int)= 0.00083044 Iteration 3 RMS(Cart)= 0.00017441 RMS(Int)= 0.00094579 Iteration 4 RMS(Cart)= 0.00010268 RMS(Int)= 0.00102895 Iteration 5 RMS(Cart)= 0.00006045 RMS(Int)= 0.00108191 Iteration 6 RMS(Cart)= 0.00003559 RMS(Int)= 0.00111427 Iteration 7 RMS(Cart)= 0.00002095 RMS(Int)= 0.00113368 Iteration 8 RMS(Cart)= 0.00001234 RMS(Int)= 0.00114524 Iteration 9 RMS(Cart)= 0.00000726 RMS(Int)= 0.00115208 Iteration 10 RMS(Cart)= 0.00000428 RMS(Int)= 0.00115612 Iteration 11 RMS(Cart)= 0.00000252 RMS(Int)= 0.00115850 Iteration 12 RMS(Cart)= 0.00000148 RMS(Int)= 0.00115991 Iteration 13 RMS(Cart)= 0.00000087 RMS(Int)= 0.00116074 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.416286 -1.007615 1.077622 2 6 0 0.008737 -0.001234 1.085650 3 6 0 1.430169 0.001237 1.653845 4 1 0 1.743616 1.007617 1.941010 5 1 0 -0.656971 0.611808 1.698620 6 1 0 -0.024898 0.395455 0.068764 7 1 0 1.489900 -0.611809 2.556799 8 1 0 2.155494 -0.395458 0.940341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092480 0.000000 3 C 2.181562 1.530791 0.000000 4 H 3.077625 2.181565 1.092480 0.000000 5 H 1.751028 1.093033 2.175076 2.445042 0.000000 6 H 1.771888 1.092040 2.187490 2.647204 1.761465 7 H 2.445030 2.175069 1.093033 1.751031 2.615868 8 H 2.647194 2.187485 1.092039 1.771892 3.082131 6 7 8 6 H 0.000000 7 H 3.082129 0.000000 8 H 2.477762 1.761465 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.8021674 19.9166537 19.8992668 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1815965626 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000572 -0.000156 -0.001431 Rot= 1.000000 0.000013 -0.000000 -0.000033 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8576413841 A.U. after 6 cycles NFock= 6 Conv=0.29D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000991906 -0.000395737 -0.002493642 2 6 -0.001030609 0.000602276 0.002538625 3 6 -0.001003244 -0.000602296 0.002549476 4 1 0.001000387 0.000395758 -0.002490396 5 1 -0.000003142 0.000172339 -0.000056888 6 1 0.000017855 -0.000167829 0.000002551 7 1 0.000041618 -0.000172331 -0.000039114 8 1 -0.000014771 0.000167820 -0.000010613 ------------------------------------------------------------------- Cartesian Forces: Max 0.002549476 RMS 0.001128784 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002165969 RMS 0.000640761 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 395 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01323 0.05256 0.05351 0.05450 0.15971 Eigenvalues --- 0.16000 0.16000 0.16000 0.16065 0.16541 Eigenvalues --- 0.28287 0.34632 0.34636 0.34636 0.34636 Eigenvalues --- 0.34640 0.354381000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.26961620D-06 EMin= 1.32272536D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00297985 RMS(Int)= 0.00000709 Iteration 2 RMS(Cart)= 0.00000640 RMS(Int)= 0.00000138 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000138 Iteration 1 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06449 -0.00000 0.00000 -0.00002 -0.00002 2.06446 R2 2.89278 0.00003 0.00000 0.00023 0.00023 2.89300 R3 2.06553 0.00007 0.00000 0.00001 0.00001 2.06554 R4 2.06366 -0.00006 0.00000 -0.00004 -0.00004 2.06362 R5 2.06449 -0.00000 0.00000 -0.00002 -0.00002 2.06446 R6 2.06553 0.00007 0.00000 0.00001 0.00001 2.06554 R7 2.06366 -0.00006 0.00000 -0.00004 -0.00004 2.06362 A1 1.94493 0.00000 0.00000 0.00007 0.00007 1.94500 A2 1.85859 0.00078 0.00000 0.00258 0.00258 1.86117 A3 1.89210 -0.00075 0.00000 -0.00260 -0.00260 1.88950 A4 1.93529 0.00040 0.00000 0.00146 0.00146 1.93675 A5 1.95373 -0.00040 0.00000 -0.00132 -0.00132 1.95241 A6 1.87518 -0.00000 0.00000 -0.00008 -0.00008 1.87510 A7 1.94493 0.00000 0.00000 0.00007 0.00007 1.94500 A8 1.93528 0.00040 0.00000 0.00146 0.00146 1.93674 A9 1.95373 -0.00040 0.00000 -0.00132 -0.00132 1.95240 A10 1.85859 0.00078 0.00000 0.00258 0.00258 1.86117 A11 1.89210 -0.00075 0.00000 -0.00260 -0.00260 1.88951 A12 1.87518 -0.00000 0.00000 -0.00008 -0.00008 1.87511 D1 -2.84489 -0.00217 0.00000 0.00000 0.00000 -2.84489 D2 -0.77780 -0.00093 0.00000 0.00423 0.00423 -0.77356 D3 1.31604 -0.00092 0.00000 0.00424 0.00424 1.32028 D4 -0.77780 -0.00093 0.00000 0.00423 0.00423 -0.77356 D5 1.28930 0.00031 0.00000 0.00847 0.00847 1.29777 D6 -2.90005 0.00032 0.00000 0.00847 0.00847 -2.89158 D7 1.31605 -0.00092 0.00000 0.00424 0.00424 1.32029 D8 -2.90004 0.00032 0.00000 0.00847 0.00847 -2.89157 D9 -0.80620 0.00032 0.00000 0.00848 0.00848 -0.79773 Item Value Threshold Converged? Maximum Force 0.000120 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.006699 0.001800 NO RMS Displacement 0.002980 0.001200 NO Predicted change in Energy=-2.624514D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.417045 -1.007375 1.078718 2 6 0 0.008198 -0.001101 1.086839 3 6 0 1.429741 0.001104 1.655078 4 1 0 1.743410 1.007377 1.942327 5 1 0 -0.657662 0.615116 1.696457 6 1 0 -0.023316 0.391911 0.068479 7 1 0 1.491892 -0.615117 2.555709 8 1 0 2.154543 -0.391914 0.939044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092468 0.000000 3 C 2.181705 1.530910 0.000000 4 H 3.077760 2.181708 1.092468 0.000000 5 H 1.752705 1.093036 2.176229 2.445294 0.000000 6 H 1.770199 1.092019 2.186641 2.647909 1.761400 7 H 2.445283 2.176222 1.093035 1.752707 2.621520 8 H 2.647899 2.186636 1.092019 1.770203 3.081603 6 7 8 6 H 0.000000 7 H 3.081602 0.000000 8 H 2.472920 1.761400 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.8062134 19.9123798 19.8977147 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1800760549 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000508 0.000124 0.001271 Rot= 1.000000 -0.000010 0.000000 0.000026 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8576440135 A.U. after 5 cycles NFock= 5 Conv=0.98D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000893010 -0.000359337 -0.002227933 2 6 -0.000895302 0.000549278 0.002227440 3 6 -0.000886796 -0.000549285 0.002230766 4 1 0.000888889 0.000359343 -0.002229738 5 1 0.000000560 0.000000007 0.000000329 6 1 0.000000506 -0.000000851 -0.000000085 7 1 -0.000000509 0.000000010 -0.000000222 8 1 -0.000000359 0.000000835 -0.000000558 ------------------------------------------------------------------- Cartesian Forces: Max 0.002230766 RMS 0.000998133 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001918051 RMS 0.000565232 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 395 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.63D-06 DEPred=-2.62D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.98D-02 DXNew= 5.0454D-01 5.9519D-02 Trust test= 1.00D+00 RLast= 1.98D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01320 0.05271 0.05351 0.05435 0.15971 Eigenvalues --- 0.16000 0.16000 0.16000 0.16065 0.16540 Eigenvalues --- 0.28286 0.34632 0.34636 0.34636 0.34636 Eigenvalues --- 0.34640 0.354391000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.32017366D-02 Quartic linear search produced a step of 0.00070. Iteration 1 RMS(Cart)= 0.00000723 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06446 -0.00000 -0.00000 -0.00000 -0.00000 2.06446 R2 2.89300 0.00000 0.00000 0.00000 0.00000 2.89300 R3 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R4 2.06362 -0.00000 -0.00000 -0.00000 -0.00000 2.06362 R5 2.06446 -0.00000 -0.00000 -0.00000 -0.00000 2.06446 R6 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R7 2.06362 -0.00000 -0.00000 -0.00000 -0.00000 2.06362 A1 1.94500 -0.00001 0.00000 -0.00002 -0.00002 1.94498 A2 1.86117 0.00066 0.00000 0.00000 0.00001 1.86117 A3 1.88950 -0.00063 -0.00000 0.00000 0.00000 1.88950 A4 1.93675 0.00034 0.00000 0.00000 0.00000 1.93675 A5 1.95241 -0.00034 -0.00000 0.00000 0.00000 1.95241 A6 1.87510 0.00000 -0.00000 0.00001 0.00001 1.87512 A7 1.94500 -0.00001 0.00000 -0.00002 -0.00002 1.94498 A8 1.93674 0.00034 0.00000 0.00000 0.00000 1.93674 A9 1.95240 -0.00034 -0.00000 0.00000 0.00000 1.95240 A10 1.86117 0.00066 0.00000 0.00000 0.00001 1.86118 A11 1.88951 -0.00063 -0.00000 0.00000 0.00000 1.88951 A12 1.87511 0.00000 -0.00000 0.00001 0.00001 1.87512 D1 -2.84489 -0.00192 0.00000 0.00000 0.00000 -2.84489 D2 -0.77356 -0.00087 0.00000 -0.00001 -0.00000 -0.77356 D3 1.32028 -0.00086 0.00000 0.00001 0.00001 1.32029 D4 -0.77356 -0.00087 0.00000 -0.00001 -0.00000 -0.77357 D5 1.29777 0.00017 0.00001 -0.00001 -0.00001 1.29776 D6 -2.89158 0.00018 0.00001 0.00000 0.00001 -2.89157 D7 1.32029 -0.00086 0.00000 0.00001 0.00001 1.32030 D8 -2.89157 0.00018 0.00001 0.00000 0.00001 -2.89156 D9 -0.79773 0.00019 0.00001 0.00002 0.00002 -0.79770 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000021 0.001800 YES RMS Displacement 0.000007 0.001200 YES Predicted change in Energy=-5.976552D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0925 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5309 -DE/DX = 0.0 ! ! R3 R(2,5) 1.093 -DE/DX = 0.0 ! ! R4 R(2,6) 1.092 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0925 -DE/DX = 0.0 ! ! R6 R(3,7) 1.093 -DE/DX = 0.0 ! ! R7 R(3,8) 1.092 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.44 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.637 -DE/DX = 0.0007 ! ! A3 A(1,2,6) 108.2603 -DE/DX = -0.0006 ! ! A4 A(3,2,5) 110.9673 -DE/DX = 0.0003 ! ! A5 A(3,2,6) 111.8648 -DE/DX = -0.0003 ! ! A6 A(5,2,6) 107.4356 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.4402 -DE/DX = 0.0 ! ! A8 A(2,3,7) 110.9668 -DE/DX = 0.0003 ! ! A9 A(2,3,8) 111.8645 -DE/DX = -0.0003 ! ! A10 A(4,3,7) 106.6372 -DE/DX = 0.0007 ! ! A11 A(4,3,8) 108.2607 -DE/DX = -0.0006 ! ! A12 A(7,3,8) 107.4357 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -163.0002 -DE/DX = -0.0019 ! ! D2 D(1,2,3,7) -44.3218 -DE/DX = -0.0009 ! ! D3 D(1,2,3,8) 75.6466 -DE/DX = -0.0009 ! ! D4 D(5,2,3,4) -44.3219 -DE/DX = -0.0009 ! ! D5 D(5,2,3,7) 74.3565 -DE/DX = 0.0002 ! ! D6 D(5,2,3,8) -165.6751 -DE/DX = 0.0002 ! ! D7 D(6,2,3,4) 75.647 -DE/DX = -0.0009 ! ! D8 D(6,2,3,7) -165.6747 -DE/DX = 0.0002 ! ! D9 D(6,2,3,8) -45.7063 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00085471 RMS(Int)= 0.00126587 Iteration 2 RMS(Cart)= 0.00000105 RMS(Int)= 0.00126587 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126587 Iteration 1 RMS(Cart)= 0.00050304 RMS(Int)= 0.00074508 Iteration 2 RMS(Cart)= 0.00029615 RMS(Int)= 0.00083039 Iteration 3 RMS(Cart)= 0.00017435 RMS(Int)= 0.00094573 Iteration 4 RMS(Cart)= 0.00010264 RMS(Int)= 0.00102888 Iteration 5 RMS(Cart)= 0.00006043 RMS(Int)= 0.00108183 Iteration 6 RMS(Cart)= 0.00003558 RMS(Int)= 0.00111417 Iteration 7 RMS(Cart)= 0.00002094 RMS(Int)= 0.00113358 Iteration 8 RMS(Cart)= 0.00001233 RMS(Int)= 0.00114513 Iteration 9 RMS(Cart)= 0.00000726 RMS(Int)= 0.00115197 Iteration 10 RMS(Cart)= 0.00000427 RMS(Int)= 0.00115601 Iteration 11 RMS(Cart)= 0.00000252 RMS(Int)= 0.00115840 Iteration 12 RMS(Cart)= 0.00000148 RMS(Int)= 0.00115980 Iteration 13 RMS(Cart)= 0.00000087 RMS(Int)= 0.00116063 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.417933 -1.006966 1.081506 2 6 0 0.008741 -0.001273 1.085477 3 6 0 1.430286 0.001276 1.653716 4 1 0 1.742132 1.006968 1.944959 5 1 0 -0.656033 0.614907 1.696315 6 1 0 -0.024597 0.391796 0.067198 7 1 0 1.490811 -0.614908 2.554482 8 1 0 2.156355 -0.391798 0.938999 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092468 0.000000 3 C 2.181717 1.530912 0.000000 4 H 3.076908 2.181720 1.092468 0.000000 5 H 1.750758 1.093035 2.175105 2.442689 0.000000 6 H 1.772024 1.092019 2.187746 2.650614 1.761395 7 H 2.442677 2.175099 1.093035 1.750761 2.618747 8 H 2.650604 2.187741 1.092018 1.772028 3.081641 6 7 8 6 H 0.000000 7 H 3.081639 0.000000 8 H 2.476007 1.761395 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.8081389 19.9141325 19.8958911 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1801848265 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.75D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000572 -0.000161 -0.001430 Rot= 1.000000 0.000013 -0.000000 -0.000034 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8576002218 A.U. after 6 cycles NFock= 6 Conv=0.29D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001011899 -0.000415901 -0.002543826 2 6 -0.001051145 0.000633184 0.002588898 3 6 -0.001023024 -0.000633203 0.002600052 4 1 0.001020502 0.000415922 -0.002540547 5 1 -0.000003026 0.000172354 -0.000057793 6 1 0.000017683 -0.000167799 0.000003133 7 1 0.000042158 -0.000172336 -0.000039844 8 1 -0.000015048 0.000167779 -0.000010072 ------------------------------------------------------------------- Cartesian Forces: Max 0.002600052 RMS 0.001152458 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002210705 RMS 0.000653880 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 396 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01320 0.05254 0.05351 0.05451 0.15971 Eigenvalues --- 0.16000 0.16000 0.16000 0.16065 0.16540 Eigenvalues --- 0.28286 0.34632 0.34636 0.34636 0.34636 Eigenvalues --- 0.34640 0.354391000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.29277774D-06 EMin= 1.31999568D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00298929 RMS(Int)= 0.00000714 Iteration 2 RMS(Cart)= 0.00000644 RMS(Int)= 0.00000139 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000139 Iteration 1 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06447 -0.00000 0.00000 -0.00002 -0.00002 2.06444 R2 2.89300 0.00003 0.00000 0.00023 0.00023 2.89323 R3 2.06554 0.00007 0.00000 0.00000 0.00000 2.06554 R4 2.06362 -0.00006 0.00000 -0.00004 -0.00004 2.06358 R5 2.06447 -0.00000 0.00000 -0.00002 -0.00002 2.06444 R6 2.06554 0.00007 0.00000 0.00000 0.00000 2.06554 R7 2.06362 -0.00006 0.00000 -0.00004 -0.00004 2.06358 A1 1.94501 0.00000 0.00000 0.00007 0.00007 1.94508 A2 1.85819 0.00079 0.00000 0.00259 0.00259 1.86077 A3 1.89235 -0.00076 0.00000 -0.00261 -0.00261 1.88975 A4 1.93518 0.00041 0.00000 0.00146 0.00146 1.93664 A5 1.95397 -0.00041 0.00000 -0.00133 -0.00133 1.95264 A6 1.87510 -0.00000 0.00000 -0.00008 -0.00008 1.87502 A7 1.94501 0.00000 0.00000 0.00007 0.00007 1.94508 A8 1.93517 0.00041 0.00000 0.00146 0.00146 1.93663 A9 1.95396 -0.00041 0.00000 -0.00133 -0.00133 1.95263 A10 1.85819 0.00079 0.00000 0.00259 0.00259 1.86078 A11 1.89236 -0.00076 0.00000 -0.00261 -0.00261 1.88975 A12 1.87510 -0.00000 0.00000 -0.00008 -0.00008 1.87502 D1 -2.83617 -0.00221 0.00000 0.00000 0.00000 -2.83616 D2 -0.76959 -0.00095 0.00000 0.00425 0.00425 -0.76534 D3 1.32422 -0.00094 0.00000 0.00425 0.00425 1.32847 D4 -0.76959 -0.00095 0.00000 0.00425 0.00425 -0.76535 D5 1.29698 0.00032 0.00000 0.00849 0.00849 1.30547 D6 -2.89240 0.00032 0.00000 0.00850 0.00850 -2.88390 D7 1.32422 -0.00094 0.00000 0.00425 0.00425 1.32848 D8 -2.89239 0.00032 0.00000 0.00850 0.00850 -2.88389 D9 -0.79858 0.00033 0.00000 0.00851 0.00851 -0.79007 Item Value Threshold Converged? Maximum Force 0.000120 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.006723 0.001800 NO RMS Displacement 0.002989 0.001200 NO Predicted change in Energy=-2.635860D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.418702 -1.006718 1.082602 2 6 0 0.008199 -0.001135 1.086668 3 6 0 1.429857 0.001138 1.654953 4 1 0 1.741933 1.006720 1.946283 5 1 0 -0.656721 0.618220 1.694132 6 1 0 -0.023015 0.388238 0.066925 7 1 0 1.492813 -0.618220 2.553376 8 1 0 2.155397 -0.388241 0.937711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092455 0.000000 3 C 2.181864 1.531034 0.000000 4 H 3.077047 2.181867 1.092456 0.000000 5 H 1.752440 1.093038 2.176266 2.442960 0.000000 6 H 1.770330 1.091999 2.186897 2.651329 1.761328 7 H 2.442949 2.176259 1.093037 1.752442 2.624420 8 H 2.651319 2.186892 1.091998 1.770334 3.081094 6 7 8 6 H 0.000000 7 H 3.081092 0.000000 8 H 2.471167 1.761329 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.8122931 19.9097384 19.8943081 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1786250047 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.75D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000510 0.000129 0.001275 Rot= 1.000000 -0.000011 0.000000 0.000027 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8576028626 A.U. after 6 cycles NFock= 6 Conv=0.35D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000912726 -0.000378239 -0.002277046 2 6 -0.000915118 0.000578095 0.002276564 3 6 -0.000906301 -0.000578102 0.002280012 4 1 0.000908467 0.000378247 -0.002278922 5 1 0.000000576 0.000000019 0.000000349 6 1 0.000000529 -0.000000860 -0.000000134 7 1 -0.000000534 0.000000007 -0.000000214 8 1 -0.000000345 0.000000833 -0.000000609 ------------------------------------------------------------------- Cartesian Forces: Max 0.002280012 RMS 0.001021261 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001961686 RMS 0.000578074 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 396 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.64D-06 DEPred=-2.64D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.99D-02 DXNew= 5.0454D-01 5.9711D-02 Trust test= 1.00D+00 RLast= 1.99D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01317 0.05268 0.05350 0.05436 0.15971 Eigenvalues --- 0.16000 0.16000 0.16000 0.16065 0.16540 Eigenvalues --- 0.28285 0.34632 0.34636 0.34636 0.34636 Eigenvalues --- 0.34640 0.354401000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.31736622D-02 Quartic linear search produced a step of 0.00072. Iteration 1 RMS(Cart)= 0.00000744 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06444 -0.00000 -0.00000 -0.00000 -0.00000 2.06444 R2 2.89323 0.00000 0.00000 0.00000 0.00000 2.89324 R3 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R4 2.06358 -0.00000 -0.00000 -0.00000 -0.00000 2.06358 R5 2.06444 -0.00000 -0.00000 -0.00000 -0.00000 2.06444 R6 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R7 2.06358 -0.00000 -0.00000 -0.00000 -0.00000 2.06358 A1 1.94508 -0.00001 0.00000 -0.00002 -0.00002 1.94506 A2 1.86077 0.00067 0.00000 0.00000 0.00001 1.86078 A3 1.88975 -0.00064 -0.00000 0.00000 0.00000 1.88975 A4 1.93664 0.00035 0.00000 0.00000 0.00000 1.93664 A5 1.95264 -0.00035 -0.00000 0.00000 0.00000 1.95264 A6 1.87502 0.00000 -0.00000 0.00001 0.00001 1.87503 A7 1.94508 -0.00001 0.00000 -0.00002 -0.00002 1.94506 A8 1.93663 0.00035 0.00000 0.00000 0.00000 1.93663 A9 1.95263 -0.00035 -0.00000 0.00000 0.00000 1.95263 A10 1.86078 0.00067 0.00000 0.00000 0.00001 1.86078 A11 1.88975 -0.00064 -0.00000 0.00000 0.00000 1.88975 A12 1.87502 0.00000 -0.00000 0.00001 0.00001 1.87503 D1 -2.83616 -0.00196 0.00000 0.00000 0.00000 -2.83616 D2 -0.76534 -0.00089 0.00000 -0.00001 -0.00000 -0.76535 D3 1.32847 -0.00088 0.00000 0.00001 0.00001 1.32848 D4 -0.76535 -0.00089 0.00000 -0.00001 -0.00000 -0.76535 D5 1.30547 0.00018 0.00001 -0.00001 -0.00001 1.30547 D6 -2.88390 0.00019 0.00001 0.00000 0.00001 -2.88389 D7 1.32848 -0.00088 0.00000 0.00001 0.00001 1.32849 D8 -2.88389 0.00019 0.00001 0.00000 0.00001 -2.88388 D9 -0.79007 0.00020 0.00001 0.00002 0.00002 -0.79005 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000021 0.001800 YES RMS Displacement 0.000007 0.001200 YES Predicted change in Energy=-6.109464D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0925 -DE/DX = 0.0 ! ! R2 R(2,3) 1.531 -DE/DX = 0.0 ! ! R3 R(2,5) 1.093 -DE/DX = 0.0 ! ! R4 R(2,6) 1.092 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0925 -DE/DX = 0.0 ! ! R6 R(3,7) 1.093 -DE/DX = 0.0 ! ! R7 R(3,8) 1.092 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.4447 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.6144 -DE/DX = 0.0007 ! ! A3 A(1,2,6) 108.2744 -DE/DX = -0.0006 ! ! A4 A(3,2,5) 110.9614 -DE/DX = 0.0004 ! ! A5 A(3,2,6) 111.8779 -DE/DX = -0.0003 ! ! A6 A(5,2,6) 107.4306 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.4449 -DE/DX = 0.0 ! ! A8 A(2,3,7) 110.9609 -DE/DX = 0.0004 ! ! A9 A(2,3,8) 111.8776 -DE/DX = -0.0003 ! ! A10 A(4,3,7) 106.6146 -DE/DX = 0.0007 ! ! A11 A(4,3,8) 108.2748 -DE/DX = -0.0006 ! ! A12 A(7,3,8) 107.4307 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -162.5002 -DE/DX = -0.002 ! ! D2 D(1,2,3,7) -43.851 -DE/DX = -0.0009 ! ! D3 D(1,2,3,8) 76.1158 -DE/DX = -0.0009 ! ! D4 D(5,2,3,4) -43.851 -DE/DX = -0.0009 ! ! D5 D(5,2,3,7) 74.7981 -DE/DX = 0.0002 ! ! D6 D(5,2,3,8) -165.2351 -DE/DX = 0.0002 ! ! D7 D(6,2,3,4) 76.1162 -DE/DX = -0.0009 ! ! D8 D(6,2,3,7) -165.2346 -DE/DX = 0.0002 ! ! D9 D(6,2,3,8) -45.2678 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00085452 RMS(Int)= 0.00126584 Iteration 2 RMS(Cart)= 0.00000105 RMS(Int)= 0.00126584 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126584 Iteration 1 RMS(Cart)= 0.00050291 RMS(Int)= 0.00074503 Iteration 2 RMS(Cart)= 0.00029606 RMS(Int)= 0.00083034 Iteration 3 RMS(Cart)= 0.00017429 RMS(Int)= 0.00094567 Iteration 4 RMS(Cart)= 0.00010260 RMS(Int)= 0.00102880 Iteration 5 RMS(Cart)= 0.00006040 RMS(Int)= 0.00108174 Iteration 6 RMS(Cart)= 0.00003556 RMS(Int)= 0.00111408 Iteration 7 RMS(Cart)= 0.00002093 RMS(Int)= 0.00113348 Iteration 8 RMS(Cart)= 0.00001232 RMS(Int)= 0.00114503 Iteration 9 RMS(Cart)= 0.00000725 RMS(Int)= 0.00115187 Iteration 10 RMS(Cart)= 0.00000427 RMS(Int)= 0.00115590 Iteration 11 RMS(Cart)= 0.00000251 RMS(Int)= 0.00115829 Iteration 12 RMS(Cart)= 0.00000148 RMS(Int)= 0.00115969 Iteration 13 RMS(Cart)= 0.00000087 RMS(Int)= 0.00116052 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.419584 -1.006298 1.085390 2 6 0 0.008742 -0.001312 1.085307 3 6 0 1.430402 0.001315 1.653593 4 1 0 1.740650 1.006300 1.948911 5 1 0 -0.655097 0.618006 1.693988 6 1 0 -0.024298 0.388118 0.065644 7 1 0 1.491736 -0.618007 2.552152 8 1 0 2.157209 -0.388121 0.937667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092456 0.000000 3 C 2.181877 1.531036 0.000000 4 H 3.076171 2.181879 1.092456 0.000000 5 H 1.750492 1.093037 2.175142 2.440361 0.000000 6 H 1.772154 1.091999 2.188002 2.654032 1.761324 7 H 2.440349 2.175136 1.093037 1.750494 2.621653 8 H 2.654021 2.187997 1.091998 1.772158 3.081133 6 7 8 6 H 0.000000 7 H 3.081131 0.000000 8 H 2.474257 1.761324 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.8142448 19.9115398 19.8924340 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1787348506 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.75D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000571 -0.000165 -0.001429 Rot= 1.000000 0.000014 -0.000000 -0.000035 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8575581479 A.U. after 6 cycles NFock= 6 Conv=0.29D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001031360 -0.000436312 -0.002592630 2 6 -0.001071092 0.000664513 0.002637785 3 6 -0.001042274 -0.000664531 0.002649218 4 1 0.001040052 0.000436332 -0.002589332 5 1 -0.000002904 0.000172362 -0.000058705 6 1 0.000017516 -0.000167785 0.000003756 7 1 0.000042700 -0.000172335 -0.000040584 8 1 -0.000015357 0.000167755 -0.000009507 ------------------------------------------------------------------- Cartesian Forces: Max 0.002649218 RMS 0.001175600 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002254360 RMS 0.000666683 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 397 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01317 0.05251 0.05350 0.05452 0.15971 Eigenvalues --- 0.16000 0.16000 0.16000 0.16065 0.16540 Eigenvalues --- 0.28285 0.34632 0.34636 0.34636 0.34636 Eigenvalues --- 0.34640 0.354401000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.31650921D-06 EMin= 1.31718453D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00299898 RMS(Int)= 0.00000718 Iteration 2 RMS(Cart)= 0.00000648 RMS(Int)= 0.00000140 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000140 Iteration 1 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06444 -0.00000 0.00000 -0.00002 -0.00002 2.06442 R2 2.89324 0.00003 0.00000 0.00024 0.00024 2.89348 R3 2.06554 0.00007 0.00000 0.00000 0.00000 2.06554 R4 2.06358 -0.00006 0.00000 -0.00004 -0.00004 2.06354 R5 2.06444 -0.00000 0.00000 -0.00002 -0.00002 2.06442 R6 2.06554 0.00007 0.00000 0.00000 0.00000 2.06554 R7 2.06358 -0.00006 0.00000 -0.00004 -0.00004 2.06354 A1 1.94509 0.00000 0.00000 0.00007 0.00007 1.94516 A2 1.85779 0.00081 0.00000 0.00260 0.00259 1.86039 A3 1.89260 -0.00078 0.00000 -0.00261 -0.00262 1.88998 A4 1.93508 0.00042 0.00000 0.00147 0.00147 1.93655 A5 1.95419 -0.00041 0.00000 -0.00133 -0.00133 1.95286 A6 1.87501 -0.00000 0.00000 -0.00008 -0.00008 1.87493 A7 1.94510 0.00000 0.00000 0.00007 0.00007 1.94516 A8 1.93507 0.00042 0.00000 0.00147 0.00147 1.93654 A9 1.95419 -0.00041 0.00000 -0.00133 -0.00133 1.95286 A10 1.85780 0.00081 0.00000 0.00260 0.00259 1.86039 A11 1.89260 -0.00078 0.00000 -0.00261 -0.00262 1.88999 A12 1.87501 -0.00000 0.00000 -0.00008 -0.00008 1.87493 D1 -2.82744 -0.00225 0.00000 0.00000 0.00000 -2.82744 D2 -0.76138 -0.00097 0.00000 0.00426 0.00426 -0.75711 D3 1.33241 -0.00096 0.00000 0.00427 0.00427 1.33668 D4 -0.76138 -0.00097 0.00000 0.00426 0.00426 -0.75711 D5 1.30469 0.00032 0.00000 0.00852 0.00852 1.31321 D6 -2.88472 0.00033 0.00000 0.00853 0.00853 -2.87619 D7 1.33241 -0.00096 0.00000 0.00427 0.00427 1.33668 D8 -2.88471 0.00033 0.00000 0.00853 0.00853 -2.87618 D9 -0.79092 0.00033 0.00000 0.00854 0.00853 -0.78239 Item Value Threshold Converged? Maximum Force 0.000120 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.006747 0.001800 NO RMS Displacement 0.002999 0.001200 NO Predicted change in Energy=-2.647497D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.420362 -1.006042 1.086486 2 6 0 0.008197 -0.001169 1.086502 3 6 0 1.429973 0.001172 1.654834 4 1 0 1.740458 1.006043 1.950241 5 1 0 -0.655782 0.621323 1.691787 6 1 0 -0.022717 0.384547 0.065383 7 1 0 1.493750 -0.621324 2.551029 8 1 0 2.156243 -0.384550 0.936389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092443 0.000000 3 C 2.182027 1.531161 0.000000 4 H 3.076313 2.182029 1.092443 0.000000 5 H 1.752178 1.093039 2.176310 2.440650 0.000000 6 H 1.770455 1.091978 2.187153 2.654757 1.761256 7 H 2.440639 2.176304 1.093039 1.752180 2.627348 8 H 2.654746 2.187148 1.091977 1.770459 3.080567 6 7 8 6 H 0.000000 7 H 3.080565 0.000000 8 H 2.469419 1.761256 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.8185044 19.9070268 19.8908218 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1771364674 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.75D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000511 0.000133 0.001279 Rot= 1.000000 -0.000011 0.000000 0.000028 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8575608005 A.U. after 6 cycles NFock= 6 Conv=0.36D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000931901 -0.000397348 -0.002324758 2 6 -0.000934291 0.000607285 0.002324252 3 6 -0.000925284 -0.000607292 0.002327774 4 1 0.000927471 0.000397358 -0.002326719 5 1 0.000000600 0.000000025 0.000000367 6 1 0.000000545 -0.000000898 -0.000000102 7 1 -0.000000563 0.000000009 -0.000000214 8 1 -0.000000381 0.000000861 -0.000000599 ------------------------------------------------------------------- Cartesian Forces: Max 0.002327774 RMS 0.001043829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002004210 RMS 0.000590586 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 397 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.65D-06 DEPred=-2.65D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.00D-02 DXNew= 5.0454D-01 5.9908D-02 Trust test= 1.00D+00 RLast= 2.00D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01315 0.05266 0.05350 0.05437 0.15971 Eigenvalues --- 0.16000 0.16000 0.16000 0.16065 0.16540 Eigenvalues --- 0.28284 0.34632 0.34636 0.34636 0.34636 Eigenvalues --- 0.34640 0.354411000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.31452640D-02 Quartic linear search produced a step of 0.00072. Iteration 1 RMS(Cart)= 0.00000768 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06442 -0.00000 -0.00000 -0.00000 -0.00000 2.06442 R2 2.89348 0.00000 0.00000 0.00000 0.00000 2.89348 R3 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R4 2.06354 -0.00000 -0.00000 -0.00000 -0.00000 2.06354 R5 2.06442 -0.00000 -0.00000 -0.00000 -0.00000 2.06442 R6 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R7 2.06354 -0.00000 -0.00000 -0.00000 -0.00000 2.06354 A1 1.94516 -0.00001 0.00000 -0.00002 -0.00002 1.94514 A2 1.86039 0.00069 0.00000 0.00000 0.00001 1.86039 A3 1.88998 -0.00065 -0.00000 0.00000 0.00000 1.88998 A4 1.93655 0.00036 0.00000 -0.00000 0.00000 1.93655 A5 1.95286 -0.00036 -0.00000 0.00000 0.00000 1.95286 A6 1.87493 0.00000 -0.00000 0.00001 0.00001 1.87494 A7 1.94516 -0.00001 0.00000 -0.00002 -0.00002 1.94514 A8 1.93654 0.00036 0.00000 -0.00000 0.00000 1.93654 A9 1.95286 -0.00036 -0.00000 0.00000 0.00000 1.95286 A10 1.86039 0.00069 0.00000 0.00000 0.00001 1.86040 A11 1.88999 -0.00065 -0.00000 0.00000 0.00000 1.88999 A12 1.87493 0.00000 -0.00000 0.00001 0.00001 1.87494 D1 -2.82744 -0.00200 0.00000 0.00000 0.00000 -2.82744 D2 -0.75711 -0.00091 0.00000 -0.00001 -0.00000 -0.75712 D3 1.33668 -0.00090 0.00000 0.00001 0.00001 1.33669 D4 -0.75711 -0.00091 0.00000 -0.00001 -0.00000 -0.75712 D5 1.31321 0.00018 0.00001 -0.00001 -0.00001 1.31320 D6 -2.87619 0.00019 0.00001 0.00000 0.00001 -2.87618 D7 1.33668 -0.00090 0.00000 0.00001 0.00001 1.33669 D8 -2.87618 0.00019 0.00001 0.00000 0.00001 -2.87617 D9 -0.78239 0.00020 0.00001 0.00002 0.00002 -0.78237 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000022 0.001800 YES RMS Displacement 0.000008 0.001200 YES Predicted change in Energy=-6.239126D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0924 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5312 -DE/DX = 0.0 ! ! R3 R(2,5) 1.093 -DE/DX = 0.0 ! ! R4 R(2,6) 1.092 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0924 -DE/DX = 0.0 ! ! R6 R(3,7) 1.093 -DE/DX = 0.0 ! ! R7 R(3,8) 1.092 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.4495 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.5922 -DE/DX = 0.0007 ! ! A3 A(1,2,6) 108.288 -DE/DX = -0.0007 ! ! A4 A(3,2,5) 110.9559 -DE/DX = 0.0004 ! ! A5 A(3,2,6) 111.8908 -DE/DX = -0.0004 ! ! A6 A(5,2,6) 107.4256 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.4497 -DE/DX = 0.0 ! ! A8 A(2,3,7) 110.9554 -DE/DX = 0.0004 ! ! A9 A(2,3,8) 111.8904 -DE/DX = -0.0004 ! ! A10 A(4,3,7) 106.5924 -DE/DX = 0.0007 ! ! A11 A(4,3,8) 108.2884 -DE/DX = -0.0007 ! ! A12 A(7,3,8) 107.4256 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -162.0002 -DE/DX = -0.002 ! ! D2 D(1,2,3,7) -43.3794 -DE/DX = -0.0009 ! ! D3 D(1,2,3,8) 76.5859 -DE/DX = -0.0009 ! ! D4 D(5,2,3,4) -43.3794 -DE/DX = -0.0009 ! ! D5 D(5,2,3,7) 75.2414 -DE/DX = 0.0002 ! ! D6 D(5,2,3,8) -164.7934 -DE/DX = 0.0002 ! ! D7 D(6,2,3,4) 76.5863 -DE/DX = -0.0009 ! ! D8 D(6,2,3,7) -164.7929 -DE/DX = 0.0002 ! ! D9 D(6,2,3,8) -44.8276 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00085432 RMS(Int)= 0.00126582 Iteration 2 RMS(Cart)= 0.00000105 RMS(Int)= 0.00126582 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126582 Iteration 1 RMS(Cart)= 0.00050277 RMS(Int)= 0.00074498 Iteration 2 RMS(Cart)= 0.00029596 RMS(Int)= 0.00083029 Iteration 3 RMS(Cart)= 0.00017422 RMS(Int)= 0.00094560 Iteration 4 RMS(Cart)= 0.00010256 RMS(Int)= 0.00102872 Iteration 5 RMS(Cart)= 0.00006037 RMS(Int)= 0.00108165 Iteration 6 RMS(Cart)= 0.00003554 RMS(Int)= 0.00111398 Iteration 7 RMS(Cart)= 0.00002092 RMS(Int)= 0.00113338 Iteration 8 RMS(Cart)= 0.00001232 RMS(Int)= 0.00114492 Iteration 9 RMS(Cart)= 0.00000725 RMS(Int)= 0.00115176 Iteration 10 RMS(Cart)= 0.00000427 RMS(Int)= 0.00115579 Iteration 11 RMS(Cart)= 0.00000251 RMS(Int)= 0.00115818 Iteration 12 RMS(Cart)= 0.00000148 RMS(Int)= 0.00115958 Iteration 13 RMS(Cart)= 0.00000087 RMS(Int)= 0.00116041 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.421238 -1.005610 1.089274 2 6 0 0.008740 -0.001352 1.085142 3 6 0 1.430517 0.001355 1.653474 4 1 0 1.739170 1.005612 1.952864 5 1 0 -0.654162 0.621106 1.691641 6 1 0 -0.024001 0.384423 0.064102 7 1 0 1.492677 -0.621106 2.549807 8 1 0 2.158057 -0.384426 0.936346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092444 0.000000 3 C 2.182039 1.531163 0.000000 4 H 3.075413 2.182042 1.092444 0.000000 5 H 1.750229 1.093039 2.175186 2.438057 0.000000 6 H 1.772277 1.091978 2.188258 2.657456 1.761251 7 H 2.438046 2.175180 1.093039 1.750232 2.624586 8 H 2.657446 2.188252 1.091977 1.772281 3.080607 6 7 8 6 H 0.000000 7 H 3.080606 0.000000 8 H 2.472512 1.761251 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.8204918 19.9088814 19.8889021 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1772514409 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.75D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000571 -0.000170 -0.001428 Rot= 1.000000 0.000014 -0.000000 -0.000035 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8575151863 A.U. after 6 cycles NFock= 6 Conv=0.29D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001050251 -0.000456986 -0.002640027 2 6 -0.001090506 0.000696232 0.002685291 3 6 -0.001060959 -0.000696248 0.002697014 4 1 0.001059045 0.000457006 -0.002636706 5 1 -0.000002792 0.000172369 -0.000059621 6 1 0.000017350 -0.000167759 0.000004340 7 1 0.000043253 -0.000172333 -0.000041321 8 1 -0.000015641 0.000167720 -0.000008971 ------------------------------------------------------------------- Cartesian Forces: Max 0.002697014 RMS 0.001198206 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002296910 RMS 0.000679161 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 398 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01314 0.05248 0.05350 0.05453 0.15971 Eigenvalues --- 0.16000 0.16000 0.16000 0.16065 0.16540 Eigenvalues --- 0.28284 0.34632 0.34636 0.34636 0.34636 Eigenvalues --- 0.34640 0.354411000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.34095096D-06 EMin= 1.31434108D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00300890 RMS(Int)= 0.00000723 Iteration 2 RMS(Cart)= 0.00000653 RMS(Int)= 0.00000141 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000141 Iteration 1 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06442 -0.00000 0.00000 -0.00003 -0.00003 2.06439 R2 2.89348 0.00003 0.00000 0.00024 0.00024 2.89372 R3 2.06554 0.00007 0.00000 0.00000 0.00000 2.06555 R4 2.06354 -0.00006 0.00000 -0.00004 -0.00004 2.06350 R5 2.06442 -0.00000 0.00000 -0.00003 -0.00003 2.06439 R6 2.06554 0.00007 0.00000 0.00000 0.00000 2.06555 R7 2.06354 -0.00006 0.00000 -0.00004 -0.00004 2.06350 A1 1.94518 0.00000 0.00000 0.00007 0.00007 1.94525 A2 1.85740 0.00082 0.00000 0.00260 0.00260 1.86001 A3 1.89283 -0.00079 0.00000 -0.00262 -0.00262 1.89021 A4 1.93498 0.00043 0.00000 0.00148 0.00148 1.93646 A5 1.95442 -0.00042 0.00000 -0.00133 -0.00134 1.95308 A6 1.87492 -0.00000 0.00000 -0.00008 -0.00008 1.87484 A7 1.94518 0.00000 0.00000 0.00007 0.00007 1.94525 A8 1.93497 0.00043 0.00000 0.00148 0.00148 1.93645 A9 1.95441 -0.00042 0.00000 -0.00133 -0.00134 1.95308 A10 1.85741 0.00082 0.00000 0.00260 0.00260 1.86001 A11 1.89284 -0.00079 0.00000 -0.00262 -0.00262 1.89022 A12 1.87492 -0.00000 0.00000 -0.00008 -0.00008 1.87484 D1 -2.81871 -0.00230 0.00000 0.00000 0.00000 -2.81871 D2 -0.75314 -0.00099 0.00000 0.00427 0.00428 -0.74887 D3 1.34061 -0.00098 0.00000 0.00428 0.00428 1.34489 D4 -0.75314 -0.00099 0.00000 0.00427 0.00428 -0.74887 D5 1.31242 0.00032 0.00000 0.00855 0.00855 1.32097 D6 -2.87701 0.00033 0.00000 0.00856 0.00856 -2.86845 D7 1.34062 -0.00098 0.00000 0.00428 0.00428 1.34490 D8 -2.87700 0.00033 0.00000 0.00856 0.00856 -2.86844 D9 -0.78324 0.00034 0.00000 0.00857 0.00856 -0.77468 Item Value Threshold Converged? Maximum Force 0.000120 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.006772 0.001800 NO RMS Displacement 0.003009 0.001200 NO Predicted change in Energy=-2.659496D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.422026 -1.005345 1.090371 2 6 0 0.008192 -0.001204 1.086340 3 6 0 1.430089 0.001207 1.654720 4 1 0 1.738986 1.005347 1.954202 5 1 0 -0.654844 0.624427 1.689420 6 1 0 -0.022420 0.380839 0.063854 7 1 0 1.494702 -0.624427 2.548668 8 1 0 2.157083 -0.380842 0.935076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092430 0.000000 3 C 2.182193 1.531291 0.000000 4 H 3.075559 2.182196 1.092430 0.000000 5 H 1.751920 1.093040 2.176362 2.438366 0.000000 6 H 1.770573 1.091958 2.187409 2.658191 1.761181 7 H 2.438355 2.176356 1.093040 1.751922 2.630303 8 H 2.658180 2.187404 1.091957 1.770577 3.080021 6 7 8 6 H 0.000000 7 H 3.080020 0.000000 8 H 2.467675 1.761182 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.8248567 19.9042499 19.8872619 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1756149145 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.75D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000513 0.000138 0.001283 Rot= 1.000000 -0.000011 0.000000 0.000029 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8575178510 A.U. after 6 cycles NFock= 6 Conv=0.36D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000950496 -0.000416703 -0.002371037 2 6 -0.000952924 0.000636820 0.002370527 3 6 -0.000943682 -0.000636828 0.002374139 4 1 0.000945908 0.000416715 -0.002373077 5 1 0.000000619 0.000000034 0.000000387 6 1 0.000000562 -0.000000921 -0.000000111 7 1 -0.000000588 0.000000008 -0.000000210 8 1 -0.000000390 0.000000875 -0.000000619 ------------------------------------------------------------------- Cartesian Forces: Max 0.002374139 RMS 0.001065841 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002045598 RMS 0.000602763 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 398 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.66D-06 DEPred=-2.66D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.00D-02 DXNew= 5.0454D-01 6.0110D-02 Trust test= 1.00D+00 RLast= 2.00D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01312 0.05263 0.05349 0.05438 0.15971 Eigenvalues --- 0.16000 0.16000 0.16000 0.16065 0.16540 Eigenvalues --- 0.28284 0.34632 0.34636 0.34636 0.34636 Eigenvalues --- 0.34640 0.354421000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.31163307D-02 Quartic linear search produced a step of 0.00074. Iteration 1 RMS(Cart)= 0.00000791 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06439 -0.00000 -0.00000 -0.00000 -0.00000 2.06439 R2 2.89372 0.00000 0.00000 0.00000 0.00000 2.89372 R3 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R4 2.06350 -0.00000 -0.00000 -0.00000 -0.00000 2.06350 R5 2.06439 -0.00000 -0.00000 -0.00000 -0.00000 2.06439 R6 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R7 2.06350 -0.00000 -0.00000 -0.00000 -0.00000 2.06350 A1 1.94525 -0.00001 0.00000 -0.00002 -0.00002 1.94523 A2 1.86001 0.00070 0.00000 0.00001 0.00001 1.86001 A3 1.89021 -0.00067 -0.00000 0.00000 0.00000 1.89021 A4 1.93646 0.00037 0.00000 -0.00000 0.00000 1.93646 A5 1.95308 -0.00036 -0.00000 0.00000 0.00000 1.95308 A6 1.87484 0.00000 -0.00000 0.00001 0.00001 1.87485 A7 1.94525 -0.00001 0.00000 -0.00002 -0.00002 1.94523 A8 1.93645 0.00037 0.00000 -0.00000 0.00000 1.93645 A9 1.95308 -0.00036 -0.00000 0.00000 0.00000 1.95308 A10 1.86001 0.00070 0.00000 0.00001 0.00001 1.86001 A11 1.89022 -0.00067 -0.00000 0.00000 0.00000 1.89022 A12 1.87484 0.00000 -0.00000 0.00001 0.00001 1.87485 D1 -2.81871 -0.00205 0.00000 0.00000 0.00000 -2.81871 D2 -0.74887 -0.00093 0.00000 -0.00001 -0.00000 -0.74887 D3 1.34489 -0.00092 0.00000 0.00001 0.00001 1.34491 D4 -0.74887 -0.00093 0.00000 -0.00001 -0.00000 -0.74887 D5 1.32097 0.00018 0.00001 -0.00001 -0.00001 1.32097 D6 -2.86845 0.00019 0.00001 0.00000 0.00001 -2.86844 D7 1.34490 -0.00092 0.00000 0.00001 0.00001 1.34491 D8 -2.86844 0.00019 0.00001 0.00000 0.00001 -2.86843 D9 -0.77468 0.00021 0.00001 0.00002 0.00002 -0.77466 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000022 0.001800 YES RMS Displacement 0.000008 0.001200 YES Predicted change in Energy=-6.364851D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0924 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5313 -DE/DX = 0.0 ! ! R3 R(2,5) 1.093 -DE/DX = 0.0 ! ! R4 R(2,6) 1.092 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0924 -DE/DX = 0.0 ! ! R6 R(3,7) 1.093 -DE/DX = 0.0 ! ! R7 R(3,8) 1.092 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.4544 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.5705 -DE/DX = 0.0007 ! ! A3 A(1,2,6) 108.301 -DE/DX = -0.0007 ! ! A4 A(3,2,5) 110.9508 -DE/DX = 0.0004 ! ! A5 A(3,2,6) 111.9034 -DE/DX = -0.0004 ! ! A6 A(5,2,6) 107.4204 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.4546 -DE/DX = 0.0 ! ! A8 A(2,3,7) 110.9503 -DE/DX = 0.0004 ! ! A9 A(2,3,8) 111.9031 -DE/DX = -0.0004 ! ! A10 A(4,3,7) 106.5706 -DE/DX = 0.0007 ! ! A11 A(4,3,8) 108.3014 -DE/DX = -0.0007 ! ! A12 A(7,3,8) 107.4205 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -161.5002 -DE/DX = -0.002 ! ! D2 D(1,2,3,7) -42.907 -DE/DX = -0.0009 ! ! D3 D(1,2,3,8) 77.0568 -DE/DX = -0.0009 ! ! D4 D(5,2,3,4) -42.907 -DE/DX = -0.0009 ! ! D5 D(5,2,3,7) 75.6862 -DE/DX = 0.0002 ! ! D6 D(5,2,3,8) -164.35 -DE/DX = 0.0002 ! ! D7 D(6,2,3,4) 77.0572 -DE/DX = -0.0009 ! ! D8 D(6,2,3,7) -164.3496 -DE/DX = 0.0002 ! ! D9 D(6,2,3,8) -44.3859 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00085412 RMS(Int)= 0.00126579 Iteration 2 RMS(Cart)= 0.00000105 RMS(Int)= 0.00126579 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126579 Iteration 1 RMS(Cart)= 0.00050263 RMS(Int)= 0.00074493 Iteration 2 RMS(Cart)= 0.00029586 RMS(Int)= 0.00083023 Iteration 3 RMS(Cart)= 0.00017416 RMS(Int)= 0.00094554 Iteration 4 RMS(Cart)= 0.00010252 RMS(Int)= 0.00102864 Iteration 5 RMS(Cart)= 0.00006035 RMS(Int)= 0.00108156 Iteration 6 RMS(Cart)= 0.00003552 RMS(Int)= 0.00111388 Iteration 7 RMS(Cart)= 0.00002091 RMS(Int)= 0.00113328 Iteration 8 RMS(Cart)= 0.00001231 RMS(Int)= 0.00114482 Iteration 9 RMS(Cart)= 0.00000725 RMS(Int)= 0.00115165 Iteration 10 RMS(Cart)= 0.00000426 RMS(Int)= 0.00115568 Iteration 11 RMS(Cart)= 0.00000251 RMS(Int)= 0.00115806 Iteration 12 RMS(Cart)= 0.00000148 RMS(Int)= 0.00115946 Iteration 13 RMS(Cart)= 0.00000087 RMS(Int)= 0.00116029 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.422894 -1.004902 1.093159 2 6 0 0.008735 -0.001391 1.084981 3 6 0 1.430633 0.001394 1.653362 4 1 0 1.737693 1.004904 1.956821 5 1 0 -0.653228 0.624205 1.689274 6 1 0 -0.023706 0.380709 0.062573 7 1 0 1.493633 -0.624205 2.547449 8 1 0 2.158897 -0.380712 0.935034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092431 0.000000 3 C 2.182206 1.531293 0.000000 4 H 3.074633 2.182208 1.092431 0.000000 5 H 1.749971 1.093040 2.175238 2.435779 0.000000 6 H 1.772394 1.091958 2.188513 2.660887 1.761177 7 H 2.435768 2.175232 1.093040 1.749973 2.627547 8 H 2.660877 2.188508 1.091957 1.772398 3.080063 6 7 8 6 H 0.000000 7 H 3.080062 0.000000 8 H 2.470771 1.761177 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.8268731 19.9061556 19.8852948 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1757330620 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.75D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000570 -0.000175 -0.001427 Rot= 1.000000 0.000015 -0.000000 -0.000036 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8574713617 A.U. after 6 cycles NFock= 6 Conv=0.29D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001068575 -0.000477877 -0.002685975 2 6 -0.001109346 0.000728300 0.002731360 3 6 -0.001079069 -0.000728314 0.002743373 4 1 0.001077450 0.000477896 -0.002682639 5 1 -0.000002679 0.000172370 -0.000060542 6 1 0.000017190 -0.000167735 0.000004926 7 1 0.000043809 -0.000172326 -0.000042064 8 1 -0.000015931 0.000167686 -0.000008440 ------------------------------------------------------------------- Cartesian Forces: Max 0.002743373 RMS 0.001220255 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002338322 RMS 0.000691306 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 399 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01311 0.05246 0.05349 0.05454 0.15971 Eigenvalues --- 0.16000 0.16000 0.16000 0.16065 0.16540 Eigenvalues --- 0.28284 0.34632 0.34636 0.34636 0.34636 Eigenvalues --- 0.34640 0.354421000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.36602384D-06 EMin= 1.31144422D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00301905 RMS(Int)= 0.00000728 Iteration 2 RMS(Cart)= 0.00000657 RMS(Int)= 0.00000142 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000142 Iteration 1 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06439 -0.00000 0.00000 -0.00003 -0.00003 2.06437 R2 2.89372 0.00003 0.00000 0.00025 0.00025 2.89397 R3 2.06555 0.00007 0.00000 0.00000 0.00000 2.06555 R4 2.06350 -0.00006 0.00000 -0.00004 -0.00004 2.06346 R5 2.06440 -0.00000 0.00000 -0.00003 -0.00003 2.06437 R6 2.06555 0.00007 0.00000 0.00000 0.00000 2.06555 R7 2.06350 -0.00006 0.00000 -0.00004 -0.00004 2.06346 A1 1.94526 0.00000 0.00000 0.00007 0.00007 1.94533 A2 1.85702 0.00084 0.00000 0.00261 0.00261 1.85963 A3 1.89306 -0.00080 0.00000 -0.00263 -0.00263 1.89042 A4 1.93489 0.00044 0.00000 0.00149 0.00148 1.93637 A5 1.95464 -0.00043 0.00000 -0.00134 -0.00134 1.95330 A6 1.87483 -0.00000 0.00000 -0.00009 -0.00009 1.87475 A7 1.94526 0.00000 0.00000 0.00007 0.00007 1.94534 A8 1.93488 0.00044 0.00000 0.00149 0.00148 1.93637 A9 1.95463 -0.00043 0.00000 -0.00134 -0.00134 1.95329 A10 1.85703 0.00084 0.00000 0.00261 0.00261 1.85964 A11 1.89306 -0.00080 0.00000 -0.00263 -0.00263 1.89043 A12 1.87483 -0.00000 0.00000 -0.00009 -0.00009 1.87475 D1 -2.80999 -0.00234 0.00000 0.00000 0.00000 -2.80998 D2 -0.74490 -0.00101 0.00000 0.00429 0.00429 -0.74061 D3 1.34883 -0.00100 0.00000 0.00430 0.00430 1.35313 D4 -0.74490 -0.00101 0.00000 0.00429 0.00429 -0.74061 D5 1.32019 0.00033 0.00000 0.00858 0.00858 1.32877 D6 -2.86927 0.00034 0.00000 0.00859 0.00859 -2.86068 D7 1.34884 -0.00100 0.00000 0.00430 0.00430 1.35313 D8 -2.86926 0.00034 0.00000 0.00859 0.00859 -2.86067 D9 -0.77553 0.00034 0.00000 0.00860 0.00859 -0.76694 Item Value Threshold Converged? Maximum Force 0.000121 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.006798 0.001800 NO RMS Displacement 0.003019 0.001200 NO Predicted change in Energy=-2.671817D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.423692 -1.004630 1.094256 2 6 0 0.008183 -0.001239 1.086182 3 6 0 1.430204 0.001242 1.654612 4 1 0 1.737515 1.004632 1.958165 5 1 0 -0.653907 0.627531 1.687032 6 1 0 -0.022126 0.377112 0.062337 7 1 0 1.495669 -0.627532 2.546293 8 1 0 2.157915 -0.377115 0.933774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092417 0.000000 3 C 2.182363 1.531424 0.000000 4 H 3.074783 2.182365 1.092417 0.000000 5 H 1.751666 1.093040 2.176421 2.436107 0.000000 6 H 1.770684 1.091937 2.187665 2.661631 1.761106 7 H 2.436096 2.176415 1.093040 1.751668 2.633285 8 H 2.661621 2.187660 1.091936 1.770688 3.079457 6 7 8 6 H 0.000000 7 H 3.079456 0.000000 8 H 2.465936 1.761106 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.8313405 19.9014071 19.8836287 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1740593220 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.75D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000514 0.000142 0.001287 Rot= 1.000000 -0.000012 0.000000 0.000030 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8574740389 A.U. after 6 cycles NFock= 6 Conv=0.37D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000968505 -0.000436256 -0.002415844 2 6 -0.000970980 0.000666658 0.002415329 3 6 -0.000961483 -0.000666665 0.002419038 4 1 0.000963755 0.000436270 -0.002417966 5 1 0.000000638 0.000000042 0.000000408 6 1 0.000000578 -0.000000944 -0.000000118 7 1 -0.000000613 0.000000007 -0.000000207 8 1 -0.000000400 0.000000889 -0.000000640 ------------------------------------------------------------------- Cartesian Forces: Max 0.002419038 RMS 0.001087275 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002085817 RMS 0.000614594 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 399 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.68D-06 DEPred=-2.67D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.01D-02 DXNew= 5.0454D-01 6.0317D-02 Trust test= 1.00D+00 RLast= 2.01D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01309 0.05261 0.05349 0.05438 0.15970 Eigenvalues --- 0.16000 0.16000 0.16000 0.16065 0.16540 Eigenvalues --- 0.28283 0.34632 0.34636 0.34636 0.34636 Eigenvalues --- 0.34640 0.354421000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.30868853D-02 Quartic linear search produced a step of 0.00075. Iteration 1 RMS(Cart)= 0.00000813 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06437 -0.00000 -0.00000 -0.00000 -0.00000 2.06437 R2 2.89397 0.00000 0.00000 0.00000 0.00000 2.89398 R3 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R4 2.06346 -0.00000 -0.00000 -0.00000 -0.00000 2.06346 R5 2.06437 -0.00000 -0.00000 -0.00000 -0.00000 2.06437 R6 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R7 2.06346 -0.00000 -0.00000 -0.00000 -0.00000 2.06346 A1 1.94533 -0.00001 0.00000 -0.00002 -0.00002 1.94531 A2 1.85963 0.00071 0.00000 0.00001 0.00001 1.85964 A3 1.89042 -0.00068 -0.00000 0.00000 0.00000 1.89043 A4 1.93637 0.00037 0.00000 -0.00000 0.00000 1.93638 A5 1.95330 -0.00037 -0.00000 0.00000 0.00000 1.95330 A6 1.87475 0.00000 -0.00000 0.00001 0.00001 1.87476 A7 1.94534 -0.00001 0.00000 -0.00002 -0.00002 1.94532 A8 1.93637 0.00037 0.00000 -0.00000 0.00000 1.93637 A9 1.95329 -0.00037 -0.00000 0.00000 0.00000 1.95329 A10 1.85964 0.00071 0.00000 0.00001 0.00001 1.85964 A11 1.89043 -0.00068 -0.00000 0.00000 0.00000 1.89043 A12 1.87475 0.00000 -0.00000 0.00001 0.00001 1.87476 D1 -2.80998 -0.00209 0.00000 0.00000 0.00000 -2.80998 D2 -0.74061 -0.00095 0.00000 -0.00001 -0.00000 -0.74061 D3 1.35313 -0.00094 0.00000 0.00001 0.00001 1.35314 D4 -0.74061 -0.00095 0.00000 -0.00001 -0.00000 -0.74061 D5 1.32877 0.00019 0.00001 -0.00001 -0.00001 1.32876 D6 -2.86068 0.00020 0.00001 0.00000 0.00001 -2.86067 D7 1.35313 -0.00094 0.00000 0.00001 0.00001 1.35315 D8 -2.86067 0.00020 0.00001 0.00000 0.00001 -2.86067 D9 -0.76694 0.00021 0.00001 0.00002 0.00002 -0.76692 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000023 0.001800 YES RMS Displacement 0.000008 0.001200 YES Predicted change in Energy=-6.486587D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0924 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5314 -DE/DX = 0.0 ! ! R3 R(2,5) 1.093 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0919 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0924 -DE/DX = 0.0 ! ! R6 R(3,7) 1.093 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0919 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.4594 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.5491 -DE/DX = 0.0007 ! ! A3 A(1,2,6) 108.3134 -DE/DX = -0.0007 ! ! A4 A(3,2,5) 110.9461 -DE/DX = 0.0004 ! ! A5 A(3,2,6) 111.9158 -DE/DX = -0.0004 ! ! A6 A(5,2,6) 107.4151 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.4595 -DE/DX = 0.0 ! ! A8 A(2,3,7) 110.9456 -DE/DX = 0.0004 ! ! A9 A(2,3,8) 111.9155 -DE/DX = -0.0004 ! ! A10 A(4,3,7) 106.5492 -DE/DX = 0.0007 ! ! A11 A(4,3,8) 108.3138 -DE/DX = -0.0007 ! ! A12 A(7,3,8) 107.4152 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -161.0002 -DE/DX = -0.0021 ! ! D2 D(1,2,3,7) -42.4337 -DE/DX = -0.0009 ! ! D3 D(1,2,3,8) 77.5285 -DE/DX = -0.0009 ! ! D4 D(5,2,3,4) -42.4337 -DE/DX = -0.0009 ! ! D5 D(5,2,3,7) 76.1328 -DE/DX = 0.0002 ! ! D6 D(5,2,3,8) -163.905 -DE/DX = 0.0002 ! ! D7 D(6,2,3,4) 77.5289 -DE/DX = -0.0009 ! ! D8 D(6,2,3,7) -163.9046 -DE/DX = 0.0002 ! ! D9 D(6,2,3,8) -43.9424 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00085391 RMS(Int)= 0.00126576 Iteration 2 RMS(Cart)= 0.00000105 RMS(Int)= 0.00126576 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126576 Iteration 1 RMS(Cart)= 0.00050248 RMS(Int)= 0.00074488 Iteration 2 RMS(Cart)= 0.00029576 RMS(Int)= 0.00083018 Iteration 3 RMS(Cart)= 0.00017409 RMS(Int)= 0.00094547 Iteration 4 RMS(Cart)= 0.00010247 RMS(Int)= 0.00102856 Iteration 5 RMS(Cart)= 0.00006032 RMS(Int)= 0.00108147 Iteration 6 RMS(Cart)= 0.00003550 RMS(Int)= 0.00111378 Iteration 7 RMS(Cart)= 0.00002090 RMS(Int)= 0.00113317 Iteration 8 RMS(Cart)= 0.00001230 RMS(Int)= 0.00114471 Iteration 9 RMS(Cart)= 0.00000724 RMS(Int)= 0.00115153 Iteration 10 RMS(Cart)= 0.00000426 RMS(Int)= 0.00115557 Iteration 11 RMS(Cart)= 0.00000251 RMS(Int)= 0.00115795 Iteration 12 RMS(Cart)= 0.00000148 RMS(Int)= 0.00115935 Iteration 13 RMS(Cart)= 0.00000087 RMS(Int)= 0.00116017 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.424554 -1.004175 1.097044 2 6 0 0.008726 -0.001431 1.084824 3 6 0 1.430747 0.001434 1.653254 4 1 0 1.736217 1.004177 1.960779 5 1 0 -0.652296 0.627305 1.686885 6 1 0 -0.023413 0.376978 0.061056 7 1 0 1.494604 -0.627305 2.545076 8 1 0 2.159730 -0.376981 0.933734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092418 0.000000 3 C 2.182375 1.531426 0.000000 4 H 3.073833 2.182378 1.092418 0.000000 5 H 1.749716 1.093040 2.175296 2.433526 0.000000 6 H 1.772503 1.091937 2.188769 2.664325 1.761101 7 H 2.433515 2.175290 1.093040 1.749718 2.630536 8 H 2.664314 2.188764 1.091936 1.772508 3.079500 6 7 8 6 H 0.000000 7 H 3.079499 0.000000 8 H 2.469035 1.761101 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.8333847 19.9033633 19.8816141 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1741804026 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.75D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000570 -0.000179 -0.001426 Rot= 1.000000 0.000015 -0.000000 -0.000037 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8574266994 A.U. after 6 cycles NFock= 6 Conv=0.29D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001086315 -0.000498961 -0.002730442 2 6 -0.001127595 0.000760678 0.002775957 3 6 -0.001096592 -0.000760691 0.002788258 4 1 0.001095258 0.000498979 -0.002727096 5 1 -0.000002567 0.000172366 -0.000061468 6 1 0.000017035 -0.000167712 0.000005514 7 1 0.000044371 -0.000172315 -0.000042812 8 1 -0.000016225 0.000167655 -0.000007912 ------------------------------------------------------------------- Cartesian Forces: Max 0.002788258 RMS 0.001241730 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002378567 RMS 0.000703108 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 400 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01308 0.05243 0.05349 0.05454 0.15970 Eigenvalues --- 0.16000 0.16000 0.16000 0.16065 0.16540 Eigenvalues --- 0.28283 0.34632 0.34636 0.34636 0.34636 Eigenvalues --- 0.34640 0.354421000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.39172469D-06 EMin= 1.30849624D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00302944 RMS(Int)= 0.00000733 Iteration 2 RMS(Cart)= 0.00000662 RMS(Int)= 0.00000143 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000143 Iteration 1 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06437 -0.00000 0.00000 -0.00003 -0.00003 2.06434 R2 2.89398 0.00003 0.00000 0.00025 0.00025 2.89423 R3 2.06555 0.00007 0.00000 -0.00000 -0.00000 2.06555 R4 2.06346 -0.00006 0.00000 -0.00004 -0.00004 2.06342 R5 2.06437 -0.00000 0.00000 -0.00003 -0.00003 2.06434 R6 2.06555 0.00007 0.00000 -0.00000 -0.00000 2.06555 R7 2.06346 -0.00006 0.00000 -0.00004 -0.00004 2.06342 A1 1.94535 0.00000 0.00000 0.00008 0.00007 1.94542 A2 1.85665 0.00085 0.00000 0.00262 0.00262 1.85927 A3 1.89327 -0.00081 0.00000 -0.00264 -0.00264 1.89063 A4 1.93481 0.00044 0.00000 0.00149 0.00149 1.93630 A5 1.95486 -0.00044 0.00000 -0.00134 -0.00134 1.95351 A6 1.87474 -0.00000 0.00000 -0.00009 -0.00009 1.87465 A7 1.94535 0.00000 0.00000 0.00008 0.00007 1.94542 A8 1.93480 0.00044 0.00000 0.00149 0.00149 1.93629 A9 1.95485 -0.00044 0.00000 -0.00134 -0.00134 1.95351 A10 1.85665 0.00085 0.00000 0.00262 0.00262 1.85927 A11 1.89328 -0.00081 0.00000 -0.00264 -0.00264 1.89064 A12 1.87474 -0.00000 0.00000 -0.00009 -0.00009 1.87466 D1 -2.80126 -0.00238 0.00000 0.00000 0.00000 -2.80126 D2 -0.73664 -0.00102 0.00000 0.00430 0.00431 -0.73233 D3 1.35706 -0.00102 0.00000 0.00431 0.00431 1.36138 D4 -0.73664 -0.00102 0.00000 0.00430 0.00431 -0.73233 D5 1.32798 0.00033 0.00000 0.00861 0.00861 1.33659 D6 -2.86150 0.00034 0.00000 0.00862 0.00862 -2.85288 D7 1.35707 -0.00102 0.00000 0.00431 0.00431 1.36138 D8 -2.86149 0.00034 0.00000 0.00862 0.00862 -2.85288 D9 -0.76779 0.00035 0.00000 0.00863 0.00862 -0.75917 Item Value Threshold Converged? Maximum Force 0.000121 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.006824 0.001800 NO RMS Displacement 0.003029 0.001200 NO Predicted change in Energy=-2.684458D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.425362 -1.003894 1.098141 2 6 0 0.008172 -0.001274 1.086029 3 6 0 1.430318 0.001277 1.654509 4 1 0 1.736046 1.003896 1.962131 5 1 0 -0.652971 0.630636 1.684624 6 1 0 -0.021833 0.373366 0.060833 7 1 0 1.496652 -0.630636 2.543903 8 1 0 2.158739 -0.373369 0.932483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092404 0.000000 3 C 2.182536 1.531560 0.000000 4 H 3.073985 2.182538 1.092404 0.000000 5 H 1.751416 1.093040 2.176487 2.433873 0.000000 6 H 1.770788 1.091917 2.187921 2.665078 1.761028 7 H 2.433863 2.176481 1.093040 1.751418 2.636295 8 H 2.665067 2.187915 1.091916 1.770793 3.078873 6 7 8 6 H 0.000000 7 H 3.078873 0.000000 8 H 2.464201 1.761029 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.8379525 19.8984988 19.8799237 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1724701408 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.75D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000516 0.000147 0.001291 Rot= 1.000000 -0.000012 0.000000 0.000031 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8574293893 A.U. after 6 cycles NFock= 6 Conv=0.37D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000985915 -0.000455982 -0.002459147 2 6 -0.000988436 0.000696758 0.002458626 3 6 -0.000978682 -0.000696765 0.002462434 4 1 0.000980999 0.000455997 -0.002461352 5 1 0.000000657 0.000000049 0.000000429 6 1 0.000000593 -0.000000968 -0.000000124 7 1 -0.000000636 0.000000006 -0.000000204 8 1 -0.000000410 0.000000904 -0.000000662 ------------------------------------------------------------------- Cartesian Forces: Max 0.002462434 RMS 0.001108116 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002124838 RMS 0.000626071 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 400 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.69D-06 DEPred=-2.68D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.02D-02 DXNew= 5.0454D-01 6.0528D-02 Trust test= 1.00D+00 RLast= 2.02D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01306 0.05258 0.05348 0.05439 0.15970 Eigenvalues --- 0.16000 0.16000 0.16000 0.16065 0.16540 Eigenvalues --- 0.28282 0.34632 0.34636 0.34636 0.34636 Eigenvalues --- 0.34640 0.354431000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.30569470D-02 Quartic linear search produced a step of 0.00077. Iteration 1 RMS(Cart)= 0.00000835 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06434 -0.00000 -0.00000 -0.00000 -0.00000 2.06434 R2 2.89423 0.00000 0.00000 0.00000 0.00000 2.89423 R3 2.06555 -0.00000 -0.00000 -0.00000 -0.00000 2.06555 R4 2.06342 -0.00000 -0.00000 -0.00000 -0.00000 2.06342 R5 2.06434 -0.00000 -0.00000 -0.00000 -0.00000 2.06434 R6 2.06555 -0.00000 -0.00000 -0.00000 -0.00000 2.06555 R7 2.06342 -0.00000 -0.00000 -0.00000 -0.00000 2.06342 A1 1.94542 -0.00001 0.00000 -0.00002 -0.00002 1.94540 A2 1.85927 0.00073 0.00000 0.00001 0.00001 1.85927 A3 1.89063 -0.00069 -0.00000 0.00000 0.00000 1.89063 A4 1.93630 0.00038 0.00000 -0.00000 0.00000 1.93630 A5 1.95351 -0.00038 -0.00000 0.00000 0.00000 1.95351 A6 1.87465 0.00000 -0.00000 0.00001 0.00001 1.87467 A7 1.94542 -0.00001 0.00000 -0.00002 -0.00002 1.94540 A8 1.93629 0.00038 0.00000 -0.00000 0.00000 1.93629 A9 1.95351 -0.00038 -0.00000 0.00000 0.00000 1.95351 A10 1.85927 0.00073 0.00000 0.00001 0.00001 1.85928 A11 1.89064 -0.00069 -0.00000 0.00000 0.00000 1.89064 A12 1.87466 0.00000 -0.00000 0.00001 0.00001 1.87467 D1 -2.80126 -0.00212 0.00000 0.00000 0.00000 -2.80126 D2 -0.73233 -0.00097 0.00000 -0.00001 -0.00000 -0.73234 D3 1.36138 -0.00096 0.00000 0.00001 0.00001 1.36139 D4 -0.73233 -0.00097 0.00000 -0.00001 -0.00000 -0.73233 D5 1.33659 0.00019 0.00001 -0.00001 -0.00001 1.33659 D6 -2.85288 0.00020 0.00001 0.00000 0.00001 -2.85288 D7 1.36138 -0.00096 0.00000 0.00001 0.00001 1.36140 D8 -2.85288 0.00020 0.00001 0.00000 0.00001 -2.85287 D9 -0.75917 0.00021 0.00001 0.00002 0.00002 -0.75915 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000024 0.001800 YES RMS Displacement 0.000008 0.001200 YES Predicted change in Energy=-6.604252D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0924 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5316 -DE/DX = 0.0 ! ! R3 R(2,5) 1.093 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0919 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0924 -DE/DX = 0.0 ! ! R6 R(3,7) 1.093 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0919 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.4644 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.5281 -DE/DX = 0.0007 ! ! A3 A(1,2,6) 108.3252 -DE/DX = -0.0007 ! ! A4 A(3,2,5) 110.9418 -DE/DX = 0.0004 ! ! A5 A(3,2,6) 111.928 -DE/DX = -0.0004 ! ! A6 A(5,2,6) 107.4097 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.4646 -DE/DX = 0.0 ! ! A8 A(2,3,7) 110.9414 -DE/DX = 0.0004 ! ! A9 A(2,3,8) 111.9276 -DE/DX = -0.0004 ! ! A10 A(4,3,7) 106.5283 -DE/DX = 0.0007 ! ! A11 A(4,3,8) 108.3256 -DE/DX = -0.0007 ! ! A12 A(7,3,8) 107.4098 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -160.5002 -DE/DX = -0.0021 ! ! D2 D(1,2,3,7) -41.9595 -DE/DX = -0.001 ! ! D3 D(1,2,3,8) 78.0011 -DE/DX = -0.001 ! ! D4 D(5,2,3,4) -41.9595 -DE/DX = -0.001 ! ! D5 D(5,2,3,7) 76.5811 -DE/DX = 0.0002 ! ! D6 D(5,2,3,8) -163.4582 -DE/DX = 0.0002 ! ! D7 D(6,2,3,4) 78.0015 -DE/DX = -0.001 ! ! D8 D(6,2,3,7) -163.4578 -DE/DX = 0.0002 ! ! D9 D(6,2,3,8) -43.4972 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00085369 RMS(Int)= 0.00126573 Iteration 2 RMS(Cart)= 0.00000105 RMS(Int)= 0.00126573 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126573 Iteration 1 RMS(Cart)= 0.00050233 RMS(Int)= 0.00074483 Iteration 2 RMS(Cart)= 0.00029566 RMS(Int)= 0.00083012 Iteration 3 RMS(Cart)= 0.00017402 RMS(Int)= 0.00094540 Iteration 4 RMS(Cart)= 0.00010243 RMS(Int)= 0.00102848 Iteration 5 RMS(Cart)= 0.00006029 RMS(Int)= 0.00108138 Iteration 6 RMS(Cart)= 0.00003548 RMS(Int)= 0.00111368 Iteration 7 RMS(Cart)= 0.00002089 RMS(Int)= 0.00113307 Iteration 8 RMS(Cart)= 0.00001229 RMS(Int)= 0.00114459 Iteration 9 RMS(Cart)= 0.00000724 RMS(Int)= 0.00115142 Iteration 10 RMS(Cart)= 0.00000426 RMS(Int)= 0.00115545 Iteration 11 RMS(Cart)= 0.00000251 RMS(Int)= 0.00115783 Iteration 12 RMS(Cart)= 0.00000148 RMS(Int)= 0.00115923 Iteration 13 RMS(Cart)= 0.00000087 RMS(Int)= 0.00116006 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.426217 -1.003428 1.100929 2 6 0 0.008714 -0.001471 1.084671 3 6 0 1.430861 0.001474 1.653152 4 1 0 1.734743 1.003430 1.964741 5 1 0 -0.651365 0.630405 1.684475 6 1 0 -0.023122 0.373227 0.059552 7 1 0 1.495591 -0.630405 2.542688 8 1 0 2.160556 -0.373230 0.932443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092405 0.000000 3 C 2.182549 1.531562 0.000000 4 H 3.073012 2.182551 1.092405 0.000000 5 H 1.749465 1.093040 2.175362 2.431298 0.000000 6 H 1.772607 1.091917 2.189024 2.667769 1.761024 7 H 2.431288 2.175356 1.093040 1.749467 2.633551 8 H 2.667758 2.189019 1.091915 1.772611 3.078918 6 7 8 6 H 0.000000 7 H 3.078917 0.000000 8 H 2.467303 1.761024 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.8400229 19.9005054 19.8778620 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1725941306 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.75D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000570 -0.000184 -0.001425 Rot= 1.000000 0.000015 -0.000000 -0.000038 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8573812252 A.U. after 6 cycles NFock= 6 Conv=0.29D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001103459 -0.000520210 -0.002773393 2 6 -0.001145239 0.000793328 0.002819050 3 6 -0.001113516 -0.000793338 0.002831634 4 1 0.001112453 0.000520227 -0.002770044 5 1 -0.000002455 0.000172357 -0.000062399 6 1 0.000016883 -0.000167691 0.000006103 7 1 0.000044937 -0.000172299 -0.000043563 8 1 -0.000016523 0.000167627 -0.000007388 ------------------------------------------------------------------- Cartesian Forces: Max 0.002831634 RMS 0.001262616 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002417613 RMS 0.000714558 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 401 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01305 0.05241 0.05348 0.05455 0.15970 Eigenvalues --- 0.16000 0.16000 0.16000 0.16065 0.16540 Eigenvalues --- 0.28282 0.34632 0.34636 0.34636 0.34636 Eigenvalues --- 0.34640 0.354431000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.41804775D-06 EMin= 1.30549908D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00304005 RMS(Int)= 0.00000739 Iteration 2 RMS(Cart)= 0.00000667 RMS(Int)= 0.00000144 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000144 Iteration 1 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06435 -0.00000 0.00000 -0.00003 -0.00003 2.06432 R2 2.89423 0.00003 0.00000 0.00026 0.00026 2.89449 R3 2.06555 0.00007 0.00000 -0.00000 -0.00000 2.06554 R4 2.06342 -0.00006 0.00000 -0.00004 -0.00004 2.06338 R5 2.06435 -0.00000 0.00000 -0.00003 -0.00003 2.06432 R6 2.06555 0.00007 0.00000 -0.00000 -0.00000 2.06554 R7 2.06342 -0.00006 0.00000 -0.00004 -0.00004 2.06338 A1 1.94544 0.00000 0.00000 0.00008 0.00007 1.94551 A2 1.85628 0.00086 0.00000 0.00263 0.00262 1.85891 A3 1.89348 -0.00083 0.00000 -0.00265 -0.00265 1.89083 A4 1.93473 0.00045 0.00000 0.00150 0.00150 1.93623 A5 1.95507 -0.00044 0.00000 -0.00135 -0.00135 1.95372 A6 1.87465 -0.00000 0.00000 -0.00009 -0.00009 1.87456 A7 1.94544 0.00000 0.00000 0.00008 0.00007 1.94551 A8 1.93473 0.00045 0.00000 0.00150 0.00150 1.93622 A9 1.95506 -0.00044 0.00000 -0.00135 -0.00135 1.95371 A10 1.85629 0.00086 0.00000 0.00263 0.00262 1.85891 A11 1.89348 -0.00083 0.00000 -0.00265 -0.00265 1.89083 A12 1.87465 -0.00000 0.00000 -0.00009 -0.00009 1.87456 D1 -2.79253 -0.00242 0.00000 0.00000 0.00000 -2.79253 D2 -0.72836 -0.00104 0.00000 0.00432 0.00432 -0.72404 D3 1.36531 -0.00103 0.00000 0.00433 0.00433 1.36964 D4 -0.72836 -0.00104 0.00000 0.00432 0.00432 -0.72404 D5 1.33581 0.00034 0.00000 0.00864 0.00864 1.34445 D6 -2.85370 0.00034 0.00000 0.00865 0.00865 -2.84506 D7 1.36532 -0.00103 0.00000 0.00433 0.00433 1.36965 D8 -2.85370 0.00034 0.00000 0.00865 0.00865 -2.84505 D9 -0.76002 0.00035 0.00000 0.00866 0.00866 -0.75137 Item Value Threshold Converged? Maximum Force 0.000121 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.006851 0.001800 NO RMS Displacement 0.003040 0.001200 NO Predicted change in Energy=-2.697418D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.427035 -1.003139 1.102027 2 6 0 0.008156 -0.001309 1.085880 3 6 0 1.430432 0.001312 1.654411 4 1 0 1.734579 1.003141 1.966099 5 1 0 -0.652037 0.633742 1.682194 6 1 0 -0.021542 0.369602 0.059341 7 1 0 1.497651 -0.633742 2.541498 8 1 0 2.159556 -0.369605 0.931201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092390 0.000000 3 C 2.182712 1.531699 0.000000 4 H 3.073167 2.182714 1.092391 0.000000 5 H 1.751171 1.093039 2.176561 2.431665 0.000000 6 H 1.770886 1.091896 2.188176 2.668531 1.760950 7 H 2.431655 2.176555 1.093039 1.751173 2.639332 8 H 2.668520 2.188170 1.091895 1.770890 3.078271 6 7 8 6 H 0.000000 7 H 3.078270 0.000000 8 H 2.462470 1.760950 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.8446890 19.8955260 19.8761492 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1708480920 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.75D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000518 0.000151 0.001295 Rot= 1.000000 -0.000013 0.000000 0.000032 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8573839282 A.U. after 6 cycles NFock= 6 Conv=0.38D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001002712 -0.000475853 -0.002500912 2 6 -0.001005278 0.000727080 0.002500386 3 6 -0.000995265 -0.000727087 0.002504291 4 1 0.000997628 0.000475870 -0.002503201 5 1 0.000000676 0.000000056 0.000000451 6 1 0.000000607 -0.000000991 -0.000000130 7 1 -0.000000659 0.000000004 -0.000000202 8 1 -0.000000420 0.000000920 -0.000000684 ------------------------------------------------------------------- Cartesian Forces: Max 0.002504291 RMS 0.001128347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002162632 RMS 0.000637186 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 401 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.70D-06 DEPred=-2.70D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.02D-02 DXNew= 5.0454D-01 6.0745D-02 Trust test= 1.00D+00 RLast= 2.02D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01303 0.05256 0.05348 0.05440 0.15970 Eigenvalues --- 0.16000 0.16000 0.16000 0.16065 0.16540 Eigenvalues --- 0.28282 0.34632 0.34636 0.34636 0.34636 Eigenvalues --- 0.34639 0.354441000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.30265367D-02 Quartic linear search produced a step of 0.00078. Iteration 1 RMS(Cart)= 0.00000857 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06432 -0.00000 -0.00000 -0.00000 -0.00000 2.06432 R2 2.89449 0.00000 0.00000 0.00000 0.00000 2.89450 R3 2.06554 -0.00000 -0.00000 -0.00000 -0.00000 2.06554 R4 2.06338 -0.00000 -0.00000 -0.00000 -0.00000 2.06338 R5 2.06432 -0.00000 -0.00000 -0.00000 -0.00000 2.06432 R6 2.06554 -0.00000 -0.00000 -0.00000 -0.00000 2.06554 R7 2.06338 -0.00000 -0.00000 -0.00000 -0.00000 2.06338 A1 1.94551 -0.00001 0.00000 -0.00002 -0.00002 1.94549 A2 1.85891 0.00074 0.00000 0.00001 0.00001 1.85892 A3 1.89083 -0.00070 -0.00000 0.00000 0.00000 1.89083 A4 1.93623 0.00039 0.00000 -0.00000 0.00000 1.93623 A5 1.95372 -0.00039 -0.00000 0.00000 0.00000 1.95372 A6 1.87456 0.00001 -0.00000 0.00001 0.00001 1.87457 A7 1.94551 -0.00001 0.00000 -0.00002 -0.00002 1.94549 A8 1.93622 0.00039 0.00000 -0.00000 0.00000 1.93623 A9 1.95371 -0.00039 -0.00000 0.00000 0.00000 1.95371 A10 1.85891 0.00074 0.00000 0.00001 0.00001 1.85892 A11 1.89083 -0.00070 -0.00000 0.00000 0.00000 1.89084 A12 1.87456 0.00001 -0.00000 0.00001 0.00001 1.87457 D1 -2.79253 -0.00216 0.00000 0.00000 0.00000 -2.79253 D2 -0.72404 -0.00098 0.00000 -0.00001 -0.00000 -0.72404 D3 1.36964 -0.00097 0.00000 0.00001 0.00001 1.36965 D4 -0.72404 -0.00098 0.00000 -0.00001 -0.00000 -0.72404 D5 1.34445 0.00019 0.00001 -0.00001 -0.00001 1.34444 D6 -2.84506 0.00021 0.00001 0.00000 0.00001 -2.84505 D7 1.36965 -0.00097 0.00000 0.00001 0.00001 1.36966 D8 -2.84505 0.00021 0.00001 0.00000 0.00001 -2.84504 D9 -0.75137 0.00022 0.00001 0.00002 0.00002 -0.75134 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000024 0.001800 YES RMS Displacement 0.000009 0.001200 YES Predicted change in Energy=-6.717800D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0924 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5317 -DE/DX = 0.0 ! ! R3 R(2,5) 1.093 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0919 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0924 -DE/DX = 0.0 ! ! R6 R(3,7) 1.093 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0919 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.4695 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.5076 -DE/DX = 0.0007 ! ! A3 A(1,2,6) 108.3363 -DE/DX = -0.0007 ! ! A4 A(3,2,5) 110.938 -DE/DX = 0.0004 ! ! A5 A(3,2,6) 111.9399 -DE/DX = -0.0004 ! ! A6 A(5,2,6) 107.4043 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.4697 -DE/DX = 0.0 ! ! A8 A(2,3,7) 110.9375 -DE/DX = 0.0004 ! ! A9 A(2,3,8) 111.9395 -DE/DX = -0.0004 ! ! A10 A(4,3,7) 106.5078 -DE/DX = 0.0007 ! ! A11 A(4,3,8) 108.3368 -DE/DX = -0.0007 ! ! A12 A(7,3,8) 107.4044 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -160.0002 -DE/DX = -0.0022 ! ! D2 D(1,2,3,7) -41.4845 -DE/DX = -0.001 ! ! D3 D(1,2,3,8) 78.4746 -DE/DX = -0.001 ! ! D4 D(5,2,3,4) -41.4845 -DE/DX = -0.001 ! ! D5 D(5,2,3,7) 77.0312 -DE/DX = 0.0002 ! ! D6 D(5,2,3,8) -163.0097 -DE/DX = 0.0002 ! ! D7 D(6,2,3,4) 78.475 -DE/DX = -0.001 ! ! D8 D(6,2,3,7) -163.0093 -DE/DX = 0.0002 ! ! D9 D(6,2,3,8) -43.0503 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00085347 RMS(Int)= 0.00126570 Iteration 2 RMS(Cart)= 0.00000105 RMS(Int)= 0.00126570 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126570 Iteration 1 RMS(Cart)= 0.00050217 RMS(Int)= 0.00074478 Iteration 2 RMS(Cart)= 0.00029556 RMS(Int)= 0.00083006 Iteration 3 RMS(Cart)= 0.00017395 RMS(Int)= 0.00094533 Iteration 4 RMS(Cart)= 0.00010238 RMS(Int)= 0.00102840 Iteration 5 RMS(Cart)= 0.00006026 RMS(Int)= 0.00108128 Iteration 6 RMS(Cart)= 0.00003546 RMS(Int)= 0.00111358 Iteration 7 RMS(Cart)= 0.00002087 RMS(Int)= 0.00113296 Iteration 8 RMS(Cart)= 0.00001229 RMS(Int)= 0.00114448 Iteration 9 RMS(Cart)= 0.00000723 RMS(Int)= 0.00115131 Iteration 10 RMS(Cart)= 0.00000426 RMS(Int)= 0.00115534 Iteration 11 RMS(Cart)= 0.00000250 RMS(Int)= 0.00115771 Iteration 12 RMS(Cart)= 0.00000147 RMS(Int)= 0.00115911 Iteration 13 RMS(Cart)= 0.00000087 RMS(Int)= 0.00115994 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.427883 -1.002662 1.104815 2 6 0 0.008698 -0.001511 1.084523 3 6 0 1.430974 0.001514 1.653055 4 1 0 1.733272 1.002664 1.968704 5 1 0 -0.650435 0.633506 1.682044 6 1 0 -0.022832 0.369458 0.058061 7 1 0 1.496593 -0.633506 2.540286 8 1 0 2.161374 -0.369461 0.931163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092391 0.000000 3 C 2.182725 1.531701 0.000000 4 H 3.072170 2.182727 1.092391 0.000000 5 H 1.749219 1.093039 2.175436 2.429097 0.000000 6 H 1.772703 1.091896 2.189279 2.671218 1.760945 7 H 2.429087 2.175430 1.093039 1.749221 2.636595 8 H 2.671208 2.189274 1.091895 1.772707 3.078317 6 7 8 6 H 0.000000 7 H 3.078316 0.000000 8 H 2.465576 1.760946 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.8467843 19.8975829 19.8740407 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1709749191 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.75D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000569 -0.000188 -0.001424 Rot= 1.000000 0.000016 -0.000000 -0.000039 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8573349656 A.U. after 6 cycles NFock= 6 Conv=0.29D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001119993 -0.000541597 -0.002814795 2 6 -0.001162262 0.000826208 0.002860604 3 6 -0.001129830 -0.000826216 0.002873468 4 1 0.001129024 0.000541613 -0.002811450 5 1 -0.000002343 0.000172341 -0.000063335 6 1 0.000016736 -0.000167673 0.000006694 7 1 0.000045509 -0.000172278 -0.000044320 8 1 -0.000016826 0.000167601 -0.000006867 ------------------------------------------------------------------- Cartesian Forces: Max 0.002873468 RMS 0.001282898 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002455433 RMS 0.000725648 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 402 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01302 0.05239 0.05348 0.05456 0.15970 Eigenvalues --- 0.16000 0.16000 0.16000 0.16065 0.16540 Eigenvalues --- 0.28282 0.34632 0.34636 0.34636 0.34636 Eigenvalues --- 0.34639 0.354441000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.44498748D-06 EMin= 1.30245482D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00305088 RMS(Int)= 0.00000744 Iteration 2 RMS(Cart)= 0.00000672 RMS(Int)= 0.00000145 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000145 Iteration 1 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06432 -0.00000 0.00000 -0.00003 -0.00003 2.06429 R2 2.89450 0.00003 0.00000 0.00026 0.00026 2.89476 R3 2.06554 0.00007 0.00000 -0.00000 -0.00000 2.06554 R4 2.06338 -0.00006 0.00000 -0.00004 -0.00004 2.06335 R5 2.06432 -0.00000 0.00000 -0.00003 -0.00003 2.06429 R6 2.06554 0.00007 0.00000 -0.00000 -0.00000 2.06554 R7 2.06338 -0.00006 0.00000 -0.00004 -0.00004 2.06334 A1 1.94553 0.00000 0.00000 0.00008 0.00008 1.94560 A2 1.85593 0.00088 0.00000 0.00264 0.00263 1.85856 A3 1.89367 -0.00084 0.00000 -0.00266 -0.00266 1.89101 A4 1.93467 0.00046 0.00000 0.00151 0.00151 1.93617 A5 1.95528 -0.00045 0.00000 -0.00135 -0.00135 1.95392 A6 1.87455 -0.00000 0.00000 -0.00009 -0.00009 1.87446 A7 1.94553 0.00000 0.00000 0.00008 0.00008 1.94560 A8 1.93466 0.00046 0.00000 0.00151 0.00151 1.93616 A9 1.95527 -0.00045 0.00000 -0.00135 -0.00135 1.95392 A10 1.85593 0.00088 0.00000 0.00264 0.00263 1.85856 A11 1.89368 -0.00084 0.00000 -0.00266 -0.00266 1.89102 A12 1.87455 -0.00000 0.00000 -0.00009 -0.00009 1.87446 D1 -2.78381 -0.00246 0.00000 0.00000 0.00000 -2.78380 D2 -0.72007 -0.00106 0.00000 0.00433 0.00434 -0.71573 D3 1.37357 -0.00105 0.00000 0.00434 0.00435 1.37792 D4 -0.72007 -0.00106 0.00000 0.00433 0.00434 -0.71573 D5 1.34366 0.00034 0.00000 0.00867 0.00867 1.35234 D6 -2.84588 0.00035 0.00000 0.00868 0.00868 -2.83720 D7 1.37358 -0.00105 0.00000 0.00434 0.00434 1.37793 D8 -2.84587 0.00035 0.00000 0.00868 0.00868 -2.83719 D9 -0.75222 0.00036 0.00000 0.00869 0.00869 -0.74354 Item Value Threshold Converged? Maximum Force 0.000122 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.006878 0.001800 NO RMS Displacement 0.003051 0.001200 NO Predicted change in Energy=-2.710693D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.428711 -1.002364 1.105913 2 6 0 0.008138 -0.001344 1.085735 3 6 0 1.430545 0.001346 1.654320 4 1 0 1.733114 1.002366 1.970070 5 1 0 -0.651103 0.636848 1.679742 6 1 0 -0.021252 0.365819 0.057863 7 1 0 1.498664 -0.636848 2.539079 8 1 0 2.160366 -0.365822 0.929930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092377 0.000000 3 C 2.182892 1.531841 0.000000 4 H 3.072328 2.182894 1.092377 0.000000 5 H 1.750930 1.093038 2.176641 2.429483 0.000000 6 H 1.770976 1.091876 2.188430 2.671990 1.760869 7 H 2.429474 2.176636 1.093038 1.750932 2.642398 8 H 2.671979 2.188425 1.091875 1.770980 3.077649 6 7 8 6 H 0.000000 7 H 3.077648 0.000000 8 H 2.460742 1.760870 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.8515464 19.8924897 19.8723072 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1691938934 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.75D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000520 0.000156 0.001300 Rot= 1.000000 -0.000013 0.000000 0.000033 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8573376820 A.U. after 6 cycles NFock= 6 Conv=0.38D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001018883 -0.000495843 -0.002541107 2 6 -0.001021493 0.000757582 0.002540577 3 6 -0.001011220 -0.000757589 0.002544579 4 1 0.001013627 0.000495862 -0.002543481 5 1 0.000000694 0.000000062 0.000000474 6 1 0.000000619 -0.000001013 -0.000000136 7 1 -0.000000681 0.000000003 -0.000000200 8 1 -0.000000430 0.000000936 -0.000000706 ------------------------------------------------------------------- Cartesian Forces: Max 0.002544579 RMS 0.001147953 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002199169 RMS 0.000647929 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 402 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.72D-06 DEPred=-2.71D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.03D-02 DXNew= 5.0454D-01 6.0967D-02 Trust test= 1.00D+00 RLast= 2.03D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01300 0.05253 0.05347 0.05440 0.15970 Eigenvalues --- 0.16000 0.16000 0.16000 0.16064 0.16540 Eigenvalues --- 0.28281 0.34632 0.34636 0.34636 0.34636 Eigenvalues --- 0.34639 0.354451000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.29956747D-02 Quartic linear search produced a step of 0.00080. Iteration 1 RMS(Cart)= 0.00000879 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06429 -0.00000 -0.00000 -0.00000 -0.00000 2.06429 R2 2.89476 0.00000 0.00000 0.00000 0.00000 2.89476 R3 2.06554 -0.00000 -0.00000 -0.00000 -0.00000 2.06554 R4 2.06335 -0.00000 -0.00000 -0.00000 -0.00000 2.06335 R5 2.06429 -0.00000 -0.00000 -0.00000 -0.00000 2.06429 R6 2.06554 -0.00000 -0.00000 -0.00000 -0.00000 2.06554 R7 2.06334 -0.00000 -0.00000 -0.00000 -0.00000 2.06334 A1 1.94560 -0.00001 0.00000 -0.00002 -0.00002 1.94558 A2 1.85856 0.00075 0.00000 0.00001 0.00001 1.85857 A3 1.89101 -0.00072 -0.00000 0.00000 0.00000 1.89101 A4 1.93617 0.00039 0.00000 -0.00000 0.00000 1.93617 A5 1.95392 -0.00039 -0.00000 0.00000 0.00000 1.95392 A6 1.87446 0.00001 -0.00000 0.00001 0.00001 1.87447 A7 1.94560 -0.00001 0.00000 -0.00002 -0.00002 1.94558 A8 1.93616 0.00039 0.00000 -0.00000 0.00000 1.93617 A9 1.95392 -0.00039 -0.00000 0.00000 0.00000 1.95392 A10 1.85856 0.00075 0.00000 0.00001 0.00001 1.85857 A11 1.89102 -0.00072 -0.00000 0.00000 0.00000 1.89102 A12 1.87446 0.00001 -0.00000 0.00001 0.00001 1.87448 D1 -2.78380 -0.00220 0.00000 0.00000 0.00000 -2.78380 D2 -0.71573 -0.00100 0.00000 -0.00001 -0.00000 -0.71574 D3 1.37792 -0.00099 0.00000 0.00001 0.00001 1.37793 D4 -0.71573 -0.00100 0.00000 -0.00001 -0.00000 -0.71574 D5 1.35234 0.00020 0.00001 -0.00001 -0.00001 1.35233 D6 -2.83720 0.00021 0.00001 0.00000 0.00001 -2.83719 D7 1.37793 -0.00099 0.00000 0.00001 0.00001 1.37794 D8 -2.83719 0.00021 0.00001 0.00000 0.00001 -2.83718 D9 -0.74354 0.00022 0.00001 0.00002 0.00003 -0.74351 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000025 0.001800 YES RMS Displacement 0.000009 0.001200 YES Predicted change in Energy=-6.827148D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0924 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5318 -DE/DX = 0.0 ! ! R3 R(2,5) 1.093 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0919 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0924 -DE/DX = 0.0 ! ! R6 R(3,7) 1.093 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0919 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.4747 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.4876 -DE/DX = 0.0008 ! ! A3 A(1,2,6) 108.3469 -DE/DX = -0.0007 ! ! A4 A(3,2,5) 110.9345 -DE/DX = 0.0004 ! ! A5 A(3,2,6) 111.9516 -DE/DX = -0.0004 ! ! A6 A(5,2,6) 107.3987 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.4748 -DE/DX = 0.0 ! ! A8 A(2,3,7) 110.9341 -DE/DX = 0.0004 ! ! A9 A(2,3,8) 111.9512 -DE/DX = -0.0004 ! ! A10 A(4,3,7) 106.4877 -DE/DX = 0.0008 ! ! A11 A(4,3,8) 108.3474 -DE/DX = -0.0007 ! ! A12 A(7,3,8) 107.3988 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -159.5002 -DE/DX = -0.0022 ! ! D2 D(1,2,3,7) -41.0086 -DE/DX = -0.001 ! ! D3 D(1,2,3,8) 78.949 -DE/DX = -0.001 ! ! D4 D(5,2,3,4) -41.0085 -DE/DX = -0.001 ! ! D5 D(5,2,3,7) 77.4831 -DE/DX = 0.0002 ! ! D6 D(5,2,3,8) -162.5594 -DE/DX = 0.0002 ! ! D7 D(6,2,3,4) 78.9494 -DE/DX = -0.001 ! ! D8 D(6,2,3,7) -162.559 -DE/DX = 0.0002 ! ! D9 D(6,2,3,8) -42.6015 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00085325 RMS(Int)= 0.00126567 Iteration 2 RMS(Cart)= 0.00000105 RMS(Int)= 0.00126567 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126567 Iteration 1 RMS(Cart)= 0.00050202 RMS(Int)= 0.00074472 Iteration 2 RMS(Cart)= 0.00029545 RMS(Int)= 0.00083001 Iteration 3 RMS(Cart)= 0.00017388 RMS(Int)= 0.00094526 Iteration 4 RMS(Cart)= 0.00010233 RMS(Int)= 0.00102832 Iteration 5 RMS(Cart)= 0.00006023 RMS(Int)= 0.00108119 Iteration 6 RMS(Cart)= 0.00003545 RMS(Int)= 0.00111348 Iteration 7 RMS(Cart)= 0.00002086 RMS(Int)= 0.00113285 Iteration 8 RMS(Cart)= 0.00001228 RMS(Int)= 0.00114437 Iteration 9 RMS(Cart)= 0.00000723 RMS(Int)= 0.00115119 Iteration 10 RMS(Cart)= 0.00000425 RMS(Int)= 0.00115522 Iteration 11 RMS(Cart)= 0.00000250 RMS(Int)= 0.00115759 Iteration 12 RMS(Cart)= 0.00000147 RMS(Int)= 0.00115899 Iteration 13 RMS(Cart)= 0.00000087 RMS(Int)= 0.00115982 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.429553 -1.001876 1.108701 2 6 0 0.008679 -0.001551 1.084380 3 6 0 1.431087 0.001554 1.652965 4 1 0 1.731802 1.001877 1.972670 5 1 0 -0.649507 0.636608 1.679591 6 1 0 -0.022543 0.365670 0.056583 7 1 0 1.497612 -0.636608 2.537869 8 1 0 2.162184 -0.365673 0.929893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092377 0.000000 3 C 2.182904 1.531842 0.000000 4 H 3.071306 2.182906 1.092378 0.000000 5 H 1.748978 1.093038 2.175516 2.426922 0.000000 6 H 1.772792 1.091876 2.189533 2.674673 1.760865 7 H 2.426912 2.175511 1.093038 1.748979 2.639666 8 H 2.674663 2.189528 1.091875 1.772796 3.077696 6 7 8 6 H 0.000000 7 H 3.077696 0.000000 8 H 2.463852 1.760866 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.8536651 19.8945968 19.8701521 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1693234838 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.75D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000569 -0.000193 -0.001423 Rot= 1.000000 0.000016 -0.000000 -0.000040 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8572879478 A.U. after 6 cycles NFock= 6 Conv=0.29D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001135903 -0.000563096 -0.002854616 2 6 -0.001178652 0.000859276 0.002900587 3 6 -0.001145519 -0.000859282 0.002913727 4 1 0.001144956 0.000563111 -0.002851280 5 1 -0.000002233 0.000172321 -0.000064277 6 1 0.000016592 -0.000167656 0.000007287 7 1 0.000046085 -0.000172252 -0.000045080 8 1 -0.000017132 0.000167578 -0.000006348 ------------------------------------------------------------------- Cartesian Forces: Max 0.002913727 RMS 0.001302560 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002491996 RMS 0.000736368 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 403 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01299 0.05236 0.05347 0.05456 0.15970 Eigenvalues --- 0.16000 0.16000 0.16000 0.16065 0.16540 Eigenvalues --- 0.28281 0.34632 0.34636 0.34636 0.34636 Eigenvalues --- 0.34639 0.354451000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.47253853D-06 EMin= 1.29936550D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00306193 RMS(Int)= 0.00000749 Iteration 2 RMS(Cart)= 0.00000677 RMS(Int)= 0.00000146 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000146 Iteration 1 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06429 -0.00000 0.00000 -0.00003 -0.00003 2.06427 R2 2.89476 0.00003 0.00000 0.00027 0.00027 2.89503 R3 2.06554 0.00007 0.00000 -0.00000 -0.00000 2.06554 R4 2.06335 -0.00006 0.00000 -0.00004 -0.00004 2.06331 R5 2.06429 -0.00000 0.00000 -0.00003 -0.00003 2.06427 R6 2.06554 0.00007 0.00000 -0.00000 -0.00000 2.06554 R7 2.06334 -0.00006 0.00000 -0.00004 -0.00004 2.06331 A1 1.94562 0.00000 0.00000 0.00008 0.00008 1.94569 A2 1.85558 0.00089 0.00000 0.00265 0.00264 1.85822 A3 1.89385 -0.00085 0.00000 -0.00267 -0.00267 1.89118 A4 1.93461 0.00046 0.00000 0.00152 0.00151 1.93612 A5 1.95548 -0.00046 0.00000 -0.00136 -0.00136 1.95412 A6 1.87445 -0.00000 0.00000 -0.00009 -0.00009 1.87436 A7 1.94562 0.00000 0.00000 0.00008 0.00008 1.94569 A8 1.93460 0.00046 0.00000 0.00152 0.00151 1.93611 A9 1.95547 -0.00046 0.00000 -0.00136 -0.00136 1.95412 A10 1.85558 0.00089 0.00000 0.00265 0.00264 1.85822 A11 1.89386 -0.00085 0.00000 -0.00267 -0.00267 1.89119 A12 1.87446 -0.00000 0.00000 -0.00009 -0.00009 1.87437 D1 -2.77508 -0.00249 0.00000 0.00000 0.00000 -2.77508 D2 -0.71176 -0.00107 0.00000 0.00435 0.00435 -0.70741 D3 1.38185 -0.00107 0.00000 0.00436 0.00436 1.38622 D4 -0.71176 -0.00107 0.00000 0.00435 0.00435 -0.70741 D5 1.35155 0.00034 0.00000 0.00870 0.00870 1.36025 D6 -2.83802 0.00035 0.00000 0.00871 0.00871 -2.82930 D7 1.38186 -0.00107 0.00000 0.00436 0.00436 1.38622 D8 -2.83801 0.00035 0.00000 0.00871 0.00871 -2.82930 D9 -0.74439 0.00036 0.00000 0.00872 0.00872 -0.73567 Item Value Threshold Converged? Maximum Force 0.000122 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.006905 0.001800 NO RMS Displacement 0.003062 0.001200 NO Predicted change in Energy=-2.724281D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.430390 -1.001570 1.109800 2 6 0 0.008116 -0.001378 1.085595 3 6 0 1.430657 0.001381 1.654233 4 1 0 1.731652 1.001571 1.974043 5 1 0 -0.650171 0.639955 1.677268 6 1 0 -0.020963 0.362016 0.056398 7 1 0 1.499694 -0.639955 2.536644 8 1 0 2.161166 -0.362019 0.928670 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092363 0.000000 3 C 2.183074 1.531985 0.000000 4 H 3.071468 2.183076 1.092363 0.000000 5 H 1.750694 1.093036 2.176730 2.427328 0.000000 6 H 1.771060 1.091856 2.188684 2.675454 1.760788 7 H 2.427318 2.176724 1.093036 1.750695 2.645490 8 H 2.675443 2.188678 1.091855 1.771064 3.077007 6 7 8 6 H 0.000000 7 H 3.077006 0.000000 8 H 2.459019 1.760788 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.8585211 19.8893910 19.8684000 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1675082850 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.75D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000521 0.000161 0.001304 Rot= 1.000000 -0.000013 0.000000 0.000034 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8572906779 A.U. after 6 cycles NFock= 6 Conv=0.38D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001034415 -0.000515923 -0.002579698 2 6 -0.001037069 0.000788222 0.002579164 3 6 -0.001026533 -0.000788228 0.002583264 4 1 0.001028985 0.000515944 -0.002582159 5 1 0.000000712 0.000000068 0.000000497 6 1 0.000000631 -0.000001036 -0.000000141 7 1 -0.000000702 0.000000001 -0.000000199 8 1 -0.000000439 0.000000953 -0.000000728 ------------------------------------------------------------------- Cartesian Forces: Max 0.002583264 RMS 0.001166919 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002234420 RMS 0.000658292 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 403 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.73D-06 DEPred=-2.72D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.04D-02 DXNew= 5.0454D-01 6.1193D-02 Trust test= 1.00D+00 RLast= 2.04D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01296 0.05251 0.05346 0.05441 0.15970 Eigenvalues --- 0.16000 0.16000 0.16000 0.16064 0.16540 Eigenvalues --- 0.28280 0.34632 0.34636 0.34636 0.34636 Eigenvalues --- 0.34639 0.354461000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.29643814D-02 Quartic linear search produced a step of 0.00081. Iteration 1 RMS(Cart)= 0.00000901 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06427 -0.00000 -0.00000 -0.00000 -0.00000 2.06427 R2 2.89503 0.00000 0.00000 0.00000 0.00000 2.89504 R3 2.06554 -0.00000 -0.00000 -0.00000 -0.00000 2.06554 R4 2.06331 -0.00000 -0.00000 -0.00000 -0.00000 2.06331 R5 2.06427 -0.00000 -0.00000 -0.00000 -0.00000 2.06427 R6 2.06554 -0.00000 -0.00000 -0.00000 -0.00000 2.06554 R7 2.06331 -0.00000 -0.00000 -0.00000 -0.00000 2.06331 A1 1.94569 -0.00001 0.00000 -0.00002 -0.00002 1.94567 A2 1.85822 0.00077 0.00000 0.00001 0.00001 1.85822 A3 1.89118 -0.00073 -0.00000 0.00000 0.00000 1.89119 A4 1.93612 0.00040 0.00000 -0.00000 0.00000 1.93612 A5 1.95412 -0.00040 -0.00000 0.00000 0.00000 1.95412 A6 1.87436 0.00001 -0.00000 0.00001 0.00001 1.87438 A7 1.94569 -0.00001 0.00000 -0.00002 -0.00002 1.94567 A8 1.93611 0.00040 0.00000 -0.00000 0.00000 1.93611 A9 1.95412 -0.00040 -0.00000 0.00000 0.00000 1.95412 A10 1.85822 0.00077 0.00000 0.00001 0.00001 1.85823 A11 1.89119 -0.00073 -0.00000 0.00000 0.00000 1.89119 A12 1.87437 0.00001 -0.00000 0.00001 0.00001 1.87438 D1 -2.77508 -0.00223 0.00000 0.00000 0.00000 -2.77508 D2 -0.70741 -0.00102 0.00000 -0.00001 -0.00000 -0.70742 D3 1.38622 -0.00100 0.00000 0.00001 0.00001 1.38623 D4 -0.70741 -0.00102 0.00000 -0.00001 -0.00000 -0.70741 D5 1.36025 0.00020 0.00001 -0.00002 -0.00001 1.36025 D6 -2.82930 0.00021 0.00001 0.00000 0.00001 -2.82930 D7 1.38622 -0.00100 0.00000 0.00001 0.00001 1.38624 D8 -2.82930 0.00021 0.00001 0.00000 0.00001 -2.82929 D9 -0.73567 0.00023 0.00001 0.00002 0.00003 -0.73565 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000025 0.001800 YES RMS Displacement 0.000009 0.001200 YES Predicted change in Energy=-6.932200D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0924 -DE/DX = 0.0 ! ! R2 R(2,3) 1.532 -DE/DX = 0.0 ! ! R3 R(2,5) 1.093 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0919 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0924 -DE/DX = 0.0 ! ! R6 R(3,7) 1.093 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0919 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.4799 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.468 -DE/DX = 0.0008 ! ! A3 A(1,2,6) 108.3569 -DE/DX = -0.0007 ! ! A4 A(3,2,5) 110.9315 -DE/DX = 0.0004 ! ! A5 A(3,2,6) 111.963 -DE/DX = -0.0004 ! ! A6 A(5,2,6) 107.3931 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.4801 -DE/DX = 0.0 ! ! A8 A(2,3,7) 110.9311 -DE/DX = 0.0004 ! ! A9 A(2,3,8) 111.9626 -DE/DX = -0.0004 ! ! A10 A(4,3,7) 106.4681 -DE/DX = 0.0008 ! ! A11 A(4,3,8) 108.3573 -DE/DX = -0.0007 ! ! A12 A(7,3,8) 107.3932 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -159.0002 -DE/DX = -0.0022 ! ! D2 D(1,2,3,7) -40.5317 -DE/DX = -0.001 ! ! D3 D(1,2,3,8) 79.4243 -DE/DX = -0.001 ! ! D4 D(5,2,3,4) -40.5317 -DE/DX = -0.001 ! ! D5 D(5,2,3,7) 77.9368 -DE/DX = 0.0002 ! ! D6 D(5,2,3,8) -162.1072 -DE/DX = 0.0002 ! ! D7 D(6,2,3,4) 79.4247 -DE/DX = -0.001 ! ! D8 D(6,2,3,7) -162.1068 -DE/DX = 0.0002 ! ! D9 D(6,2,3,8) -42.1508 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00085301 RMS(Int)= 0.00126564 Iteration 2 RMS(Cart)= 0.00000105 RMS(Int)= 0.00126564 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126564 Iteration 1 RMS(Cart)= 0.00050185 RMS(Int)= 0.00074467 Iteration 2 RMS(Cart)= 0.00029534 RMS(Int)= 0.00082995 Iteration 3 RMS(Cart)= 0.00017381 RMS(Int)= 0.00094519 Iteration 4 RMS(Cart)= 0.00010229 RMS(Int)= 0.00102823 Iteration 5 RMS(Cart)= 0.00006020 RMS(Int)= 0.00108109 Iteration 6 RMS(Cart)= 0.00003543 RMS(Int)= 0.00111337 Iteration 7 RMS(Cart)= 0.00002085 RMS(Int)= 0.00113274 Iteration 8 RMS(Cart)= 0.00001227 RMS(Int)= 0.00114425 Iteration 9 RMS(Cart)= 0.00000722 RMS(Int)= 0.00115107 Iteration 10 RMS(Cart)= 0.00000425 RMS(Int)= 0.00115510 Iteration 11 RMS(Cart)= 0.00000250 RMS(Int)= 0.00115747 Iteration 12 RMS(Cart)= 0.00000147 RMS(Int)= 0.00115887 Iteration 13 RMS(Cart)= 0.00000087 RMS(Int)= 0.00115969 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.431225 -1.001069 1.112588 2 6 0 0.008657 -0.001590 1.084241 3 6 0 1.431198 0.001593 1.652880 4 1 0 1.730335 1.001071 1.976639 5 1 0 -0.648579 0.639711 1.677116 6 1 0 -0.022256 0.361863 0.055118 7 1 0 1.498645 -0.639711 2.535437 8 1 0 2.162985 -0.361866 0.928634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092363 0.000000 3 C 2.183087 1.531987 0.000000 4 H 3.070422 2.183089 1.092364 0.000000 5 H 1.748741 1.093036 2.175604 2.424773 0.000000 6 H 1.772874 1.091856 2.189787 2.678134 1.760784 7 H 2.424763 2.175599 1.093036 1.748742 2.642765 8 H 2.678124 2.189781 1.091855 1.772878 3.077056 6 7 8 6 H 0.000000 7 H 3.077056 0.000000 8 H 2.462131 1.760784 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.8606617 19.8915480 19.8661985 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1676405637 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.75D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000568 -0.000198 -0.001422 Rot= 1.000000 0.000017 -0.000000 -0.000041 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8572401995 A.U. after 6 cycles NFock= 6 Conv=0.29D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001151178 -0.000584678 -0.002892823 2 6 -0.001194396 0.000892492 0.002938967 3 6 -0.001160572 -0.000892496 0.002952378 4 1 0.001160237 0.000584691 -0.002889502 5 1 -0.000002123 0.000172294 -0.000065223 6 1 0.000016452 -0.000167641 0.000007881 7 1 0.000046667 -0.000172221 -0.000045845 8 1 -0.000017443 0.000167558 -0.000005832 ------------------------------------------------------------------- Cartesian Forces: Max 0.002952378 RMS 0.001321585 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002527274 RMS 0.000746711 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 404 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01296 0.05234 0.05346 0.05457 0.15970 Eigenvalues --- 0.16000 0.16000 0.16000 0.16064 0.16540 Eigenvalues --- 0.28280 0.34632 0.34636 0.34636 0.34636 Eigenvalues --- 0.34639 0.354461000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.50069535D-06 EMin= 1.29623314D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00307319 RMS(Int)= 0.00000755 Iteration 2 RMS(Cart)= 0.00000682 RMS(Int)= 0.00000148 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000148 Iteration 1 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06427 -0.00000 0.00000 -0.00003 -0.00003 2.06424 R2 2.89504 0.00003 0.00000 0.00027 0.00027 2.89531 R3 2.06554 0.00007 0.00000 -0.00000 -0.00000 2.06553 R4 2.06331 -0.00006 0.00000 -0.00004 -0.00004 2.06327 R5 2.06427 -0.00000 0.00000 -0.00003 -0.00003 2.06424 R6 2.06554 0.00007 0.00000 -0.00000 -0.00000 2.06553 R7 2.06331 -0.00006 0.00000 -0.00004 -0.00004 2.06327 A1 1.94571 -0.00000 0.00000 0.00008 0.00008 1.94578 A2 1.85523 0.00090 0.00000 0.00265 0.00265 1.85788 A3 1.89402 -0.00086 0.00000 -0.00268 -0.00268 1.89135 A4 1.93455 0.00047 0.00000 0.00152 0.00152 1.93607 A5 1.95568 -0.00046 0.00000 -0.00136 -0.00136 1.95432 A6 1.87436 -0.00000 0.00000 -0.00009 -0.00009 1.87426 A7 1.94571 -0.00000 0.00000 0.00008 0.00008 1.94579 A8 1.93455 0.00047 0.00000 0.00152 0.00152 1.93607 A9 1.95567 -0.00046 0.00000 -0.00136 -0.00136 1.95431 A10 1.85524 0.00090 0.00000 0.00265 0.00265 1.85789 A11 1.89403 -0.00086 0.00000 -0.00268 -0.00268 1.89135 A12 1.87436 -0.00000 0.00000 -0.00009 -0.00009 1.87427 D1 -2.76635 -0.00253 0.00000 0.00000 0.00000 -2.76635 D2 -0.70344 -0.00109 0.00000 0.00437 0.00437 -0.69907 D3 1.39015 -0.00108 0.00000 0.00438 0.00438 1.39453 D4 -0.70344 -0.00109 0.00000 0.00437 0.00437 -0.69907 D5 1.35947 0.00035 0.00000 0.00873 0.00873 1.36821 D6 -2.83012 0.00035 0.00000 0.00874 0.00874 -2.82138 D7 1.39016 -0.00108 0.00000 0.00438 0.00438 1.39453 D8 -2.83012 0.00035 0.00000 0.00874 0.00874 -2.82137 D9 -0.73653 0.00036 0.00000 0.00876 0.00875 -0.72777 Item Value Threshold Converged? Maximum Force 0.000122 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.006933 0.001800 NO RMS Displacement 0.003073 0.001200 NO Predicted change in Energy=-2.738179D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.432072 -1.000755 1.113687 2 6 0 0.008091 -0.001413 1.085461 3 6 0 1.430768 0.001415 1.654153 4 1 0 1.730191 1.000757 1.978019 5 1 0 -0.649239 0.643064 1.674773 6 1 0 -0.020676 0.358194 0.054946 7 1 0 1.500739 -0.643064 2.534194 8 1 0 2.161959 -0.358197 0.927420 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092349 0.000000 3 C 2.183260 1.532132 0.000000 4 H 3.070586 2.183262 1.092349 0.000000 5 H 1.750463 1.093033 2.176825 2.425199 0.000000 6 H 1.771136 1.091836 2.188937 2.678923 1.760705 7 H 2.425189 2.176820 1.093033 1.750464 2.648610 8 H 2.678913 2.188931 1.091835 1.771140 3.076344 6 7 8 6 H 0.000000 7 H 3.076344 0.000000 8 H 2.457300 1.760706 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.8656092 19.8862308 19.8644297 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1657920349 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.75D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000523 0.000166 0.001309 Rot= 1.000000 -0.000014 0.000000 0.000035 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8572429436 A.U. after 6 cycles NFock= 6 Conv=0.39D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001049296 -0.000536065 -0.002616656 2 6 -0.001051992 0.000818956 0.002616118 3 6 -0.001041193 -0.000818962 0.002620315 4 1 0.001043688 0.000536087 -0.002619203 5 1 0.000000730 0.000000074 0.000000520 6 1 0.000000641 -0.000001058 -0.000000146 7 1 -0.000000722 -0.000000001 -0.000000198 8 1 -0.000000448 0.000000970 -0.000000751 ------------------------------------------------------------------- Cartesian Forces: Max 0.002620315 RMS 0.001185230 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002268356 RMS 0.000668267 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 404 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.74D-06 DEPred=-2.74D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.05D-02 DXNew= 5.0454D-01 6.1424D-02 Trust test= 1.00D+00 RLast= 2.05D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01293 0.05249 0.05346 0.05441 0.15970 Eigenvalues --- 0.16000 0.16000 0.16000 0.16064 0.16540 Eigenvalues --- 0.28279 0.34632 0.34636 0.34636 0.34636 Eigenvalues --- 0.34639 0.354471000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.29326766D-02 Quartic linear search produced a step of 0.00083. Iteration 1 RMS(Cart)= 0.00000922 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06424 -0.00000 -0.00000 -0.00000 -0.00000 2.06424 R2 2.89531 0.00000 0.00000 0.00000 0.00000 2.89531 R3 2.06553 -0.00000 -0.00000 -0.00000 -0.00000 2.06553 R4 2.06327 -0.00000 -0.00000 -0.00000 -0.00000 2.06327 R5 2.06424 -0.00000 -0.00000 -0.00000 -0.00000 2.06424 R6 2.06553 -0.00000 -0.00000 -0.00000 -0.00000 2.06553 R7 2.06327 -0.00000 -0.00000 -0.00000 -0.00000 2.06327 A1 1.94578 -0.00001 0.00000 -0.00002 -0.00002 1.94576 A2 1.85788 0.00078 0.00000 0.00001 0.00001 1.85789 A3 1.89135 -0.00074 -0.00000 0.00000 0.00000 1.89135 A4 1.93607 0.00041 0.00000 -0.00000 0.00000 1.93608 A5 1.95432 -0.00040 -0.00000 0.00000 0.00000 1.95432 A6 1.87426 0.00001 -0.00000 0.00001 0.00001 1.87428 A7 1.94579 -0.00001 0.00000 -0.00002 -0.00002 1.94576 A8 1.93607 0.00041 0.00000 -0.00000 0.00000 1.93607 A9 1.95431 -0.00040 -0.00000 0.00000 0.00000 1.95431 A10 1.85789 0.00078 0.00000 0.00001 0.00001 1.85789 A11 1.89135 -0.00074 -0.00000 0.00000 0.00000 1.89136 A12 1.87427 0.00001 -0.00000 0.00001 0.00001 1.87428 D1 -2.76635 -0.00227 0.00000 0.00000 0.00000 -2.76635 D2 -0.69907 -0.00103 0.00000 -0.00001 -0.00000 -0.69908 D3 1.39453 -0.00102 0.00000 0.00001 0.00001 1.39454 D4 -0.69907 -0.00103 0.00000 -0.00001 -0.00000 -0.69908 D5 1.36821 0.00020 0.00001 -0.00002 -0.00001 1.36820 D6 -2.82138 0.00022 0.00001 0.00000 0.00001 -2.82137 D7 1.39453 -0.00102 0.00000 0.00001 0.00001 1.39455 D8 -2.82137 0.00022 0.00001 0.00000 0.00001 -2.82136 D9 -0.72777 0.00023 0.00001 0.00002 0.00003 -0.72775 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000026 0.001800 YES RMS Displacement 0.000009 0.001200 YES Predicted change in Energy=-7.032864D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0923 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5321 -DE/DX = 0.0 ! ! R3 R(2,5) 1.093 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0918 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0923 -DE/DX = 0.0 ! ! R6 R(3,7) 1.093 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0918 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.4852 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.4489 -DE/DX = 0.0008 ! ! A3 A(1,2,6) 108.3662 -DE/DX = -0.0007 ! ! A4 A(3,2,5) 110.9289 -DE/DX = 0.0004 ! ! A5 A(3,2,6) 111.9741 -DE/DX = -0.0004 ! ! A6 A(5,2,6) 107.3874 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.4854 -DE/DX = 0.0 ! ! A8 A(2,3,7) 110.9285 -DE/DX = 0.0004 ! ! A9 A(2,3,8) 111.9737 -DE/DX = -0.0004 ! ! A10 A(4,3,7) 106.449 -DE/DX = 0.0008 ! ! A11 A(4,3,8) 108.3666 -DE/DX = -0.0007 ! ! A12 A(7,3,8) 107.3875 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -158.5002 -DE/DX = -0.0023 ! ! D2 D(1,2,3,7) -40.0539 -DE/DX = -0.001 ! ! D3 D(1,2,3,8) 79.9006 -DE/DX = -0.001 ! ! D4 D(5,2,3,4) -40.0539 -DE/DX = -0.001 ! ! D5 D(5,2,3,7) 78.3924 -DE/DX = 0.0002 ! ! D6 D(5,2,3,8) -161.6531 -DE/DX = 0.0002 ! ! D7 D(6,2,3,4) 79.901 -DE/DX = -0.001 ! ! D8 D(6,2,3,7) -161.6528 -DE/DX = 0.0002 ! ! D9 D(6,2,3,8) -41.6983 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00085277 RMS(Int)= 0.00126561 Iteration 2 RMS(Cart)= 0.00000105 RMS(Int)= 0.00126561 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126561 Iteration 1 RMS(Cart)= 0.00050169 RMS(Int)= 0.00074462 Iteration 2 RMS(Cart)= 0.00029523 RMS(Int)= 0.00082989 Iteration 3 RMS(Cart)= 0.00017373 RMS(Int)= 0.00094512 Iteration 4 RMS(Cart)= 0.00010224 RMS(Int)= 0.00102815 Iteration 5 RMS(Cart)= 0.00006016 RMS(Int)= 0.00108100 Iteration 6 RMS(Cart)= 0.00003540 RMS(Int)= 0.00111327 Iteration 7 RMS(Cart)= 0.00002083 RMS(Int)= 0.00113263 Iteration 8 RMS(Cart)= 0.00001226 RMS(Int)= 0.00114414 Iteration 9 RMS(Cart)= 0.00000722 RMS(Int)= 0.00115095 Iteration 10 RMS(Cart)= 0.00000425 RMS(Int)= 0.00115498 Iteration 11 RMS(Cart)= 0.00000250 RMS(Int)= 0.00115735 Iteration 12 RMS(Cart)= 0.00000147 RMS(Int)= 0.00115875 Iteration 13 RMS(Cart)= 0.00000087 RMS(Int)= 0.00115957 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.432900 -1.000243 1.116475 2 6 0 0.008632 -0.001630 1.084108 3 6 0 1.431309 0.001633 1.652800 4 1 0 1.728869 1.000245 1.980610 5 1 0 -0.647652 0.642815 1.674620 6 1 0 -0.021969 0.358036 0.053666 7 1 0 1.499695 -0.642815 2.532989 8 1 0 2.163778 -0.358038 0.927385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092349 0.000000 3 C 2.183272 1.532134 0.000000 4 H 3.069516 2.183274 1.092350 0.000000 5 H 1.748509 1.093033 2.175700 2.422651 0.000000 6 H 1.772949 1.091836 2.190039 2.681600 1.760701 7 H 2.422642 2.175694 1.093033 1.748510 2.645891 8 H 2.681590 2.190034 1.091834 1.772953 3.076395 6 7 8 6 H 0.000000 7 H 3.076395 0.000000 8 H 2.460415 1.760702 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.8677704 19.8884376 19.8621822 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1659269236 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.75D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000568 -0.000202 -0.001420 Rot= 1.000000 0.000017 -0.000000 -0.000042 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8571917489 A.U. after 6 cycles NFock= 6 Conv=0.29D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001165804 -0.000606314 -0.002929385 2 6 -0.001209479 0.000925811 0.002975712 3 6 -0.001174976 -0.000925812 0.002989390 4 1 0.001174854 0.000606326 -0.002926086 5 1 -0.000002014 0.000172261 -0.000066175 6 1 0.000016316 -0.000167628 0.000008476 7 1 0.000047253 -0.000172184 -0.000046614 8 1 -0.000017757 0.000167540 -0.000005318 ------------------------------------------------------------------- Cartesian Forces: Max 0.002989390 RMS 0.001339960 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002561238 RMS 0.000756668 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 405 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01293 0.05232 0.05346 0.05457 0.15970 Eigenvalues --- 0.16000 0.16000 0.16000 0.16064 0.16540 Eigenvalues --- 0.28279 0.34632 0.34636 0.34636 0.34636 Eigenvalues --- 0.34639 0.354471000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.52945221D-06 EMin= 1.29305976D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00308466 RMS(Int)= 0.00000761 Iteration 2 RMS(Cart)= 0.00000687 RMS(Int)= 0.00000149 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000149 Iteration 1 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06424 -0.00000 0.00000 -0.00003 -0.00003 2.06421 R2 2.89531 0.00003 0.00000 0.00028 0.00028 2.89559 R3 2.06553 0.00007 0.00000 -0.00001 -0.00001 2.06553 R4 2.06327 -0.00006 0.00000 -0.00004 -0.00004 2.06323 R5 2.06424 -0.00000 0.00000 -0.00003 -0.00003 2.06421 R6 2.06553 0.00007 0.00000 -0.00001 -0.00001 2.06553 R7 2.06327 -0.00006 0.00000 -0.00004 -0.00004 2.06323 A1 1.94580 -0.00000 0.00000 0.00008 0.00008 1.94588 A2 1.85490 0.00091 0.00000 0.00266 0.00266 1.85756 A3 1.89419 -0.00087 0.00000 -0.00269 -0.00269 1.89150 A4 1.93451 0.00048 0.00000 0.00153 0.00153 1.93604 A5 1.95587 -0.00047 0.00000 -0.00136 -0.00137 1.95451 A6 1.87426 -0.00000 0.00000 -0.00010 -0.00009 1.87416 A7 1.94580 -0.00000 0.00000 0.00008 0.00008 1.94588 A8 1.93450 0.00048 0.00000 0.00153 0.00153 1.93603 A9 1.95587 -0.00047 0.00000 -0.00136 -0.00137 1.95450 A10 1.85490 0.00091 0.00000 0.00266 0.00266 1.85756 A11 1.89419 -0.00087 0.00000 -0.00269 -0.00269 1.89151 A12 1.87426 -0.00000 0.00000 -0.00010 -0.00009 1.87416 D1 -2.75763 -0.00256 0.00000 0.00000 0.00000 -2.75762 D2 -0.69510 -0.00111 0.00000 0.00438 0.00438 -0.69072 D3 1.39846 -0.00110 0.00000 0.00440 0.00440 1.40286 D4 -0.69510 -0.00111 0.00000 0.00438 0.00438 -0.69072 D5 1.36742 0.00035 0.00000 0.00877 0.00877 1.37619 D6 -2.82220 0.00036 0.00000 0.00878 0.00878 -2.81342 D7 1.39847 -0.00110 0.00000 0.00440 0.00440 1.40286 D8 -2.82219 0.00036 0.00000 0.00878 0.00878 -2.81341 D9 -0.72863 0.00037 0.00000 0.00879 0.00879 -0.71984 Item Value Threshold Converged? Maximum Force 0.000123 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.006961 0.001800 NO RMS Displacement 0.003084 0.001200 NO Predicted change in Energy=-2.752385D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.433757 -0.999921 1.117575 2 6 0 0.008062 -0.001447 1.085331 3 6 0 1.430878 0.001449 1.654079 4 1 0 1.728732 0.999922 1.981997 5 1 0 -0.648308 0.646174 1.672255 6 1 0 -0.020389 0.354352 0.053507 7 1 0 1.501800 -0.646173 2.531729 8 1 0 2.162743 -0.354355 0.926180 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092334 0.000000 3 C 2.183448 1.532282 0.000000 4 H 3.069683 2.183450 1.092335 0.000000 5 H 1.750237 1.093030 2.176928 2.423096 0.000000 6 H 1.771205 1.091816 2.189188 2.682398 1.760621 7 H 2.423087 2.176923 1.093030 1.750238 2.651758 8 H 2.682387 2.189183 1.091815 1.771209 3.075662 6 7 8 6 H 0.000000 7 H 3.075661 0.000000 8 H 2.455583 1.760622 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.8728070 19.8830105 19.8603988 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1640459356 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.75D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000525 0.000171 0.001313 Rot= 1.000000 -0.000014 0.000000 0.000036 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8571945074 A.U. after 6 cycles NFock= 6 Conv=0.39D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001063512 -0.000556241 -0.002651948 2 6 -0.001066249 0.000849740 0.002651406 3 6 -0.001055187 -0.000849746 0.002655701 4 1 0.001057725 0.000556264 -0.002654583 5 1 0.000000747 0.000000079 0.000000543 6 1 0.000000651 -0.000001081 -0.000000150 7 1 -0.000000741 -0.000000004 -0.000000197 8 1 -0.000000457 0.000000988 -0.000000773 ------------------------------------------------------------------- Cartesian Forces: Max 0.002655701 RMS 0.001202869 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002300949 RMS 0.000677846 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 405 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.76D-06 DEPred=-2.75D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.06D-02 DXNew= 5.0454D-01 6.1660D-02 Trust test= 1.00D+00 RLast= 2.06D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01290 0.05247 0.05345 0.05442 0.15970 Eigenvalues --- 0.16000 0.16000 0.16000 0.16064 0.16540 Eigenvalues --- 0.28279 0.34632 0.34636 0.34636 0.34636 Eigenvalues --- 0.34639 0.354481000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.29005813D-02 Quartic linear search produced a step of 0.00085. Iteration 1 RMS(Cart)= 0.00000943 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06421 -0.00000 -0.00000 -0.00000 -0.00000 2.06421 R2 2.89559 0.00000 0.00000 0.00000 0.00000 2.89560 R3 2.06553 -0.00000 -0.00000 -0.00000 -0.00000 2.06553 R4 2.06323 -0.00000 -0.00000 -0.00000 -0.00000 2.06323 R5 2.06421 -0.00000 -0.00000 -0.00000 -0.00000 2.06421 R6 2.06553 -0.00000 -0.00000 -0.00000 -0.00000 2.06553 R7 2.06323 -0.00000 -0.00000 -0.00000 -0.00000 2.06323 A1 1.94588 -0.00001 0.00000 -0.00002 -0.00002 1.94586 A2 1.85756 0.00079 0.00000 0.00001 0.00001 1.85757 A3 1.89150 -0.00075 -0.00000 0.00000 0.00000 1.89150 A4 1.93604 0.00041 0.00000 -0.00000 0.00000 1.93604 A5 1.95451 -0.00041 -0.00000 0.00000 0.00000 1.95451 A6 1.87416 0.00001 -0.00000 0.00001 0.00001 1.87418 A7 1.94588 -0.00001 0.00000 -0.00002 -0.00002 1.94586 A8 1.93603 0.00041 0.00000 -0.00000 0.00000 1.93603 A9 1.95450 -0.00041 -0.00000 0.00000 0.00000 1.95450 A10 1.85756 0.00079 0.00000 0.00001 0.00001 1.85757 A11 1.89151 -0.00075 -0.00000 0.00000 0.00000 1.89151 A12 1.87416 0.00001 -0.00000 0.00001 0.00001 1.87418 D1 -2.75762 -0.00230 0.00000 0.00000 0.00000 -2.75762 D2 -0.69072 -0.00105 0.00000 -0.00001 -0.00000 -0.69072 D3 1.40286 -0.00103 0.00000 0.00001 0.00001 1.40287 D4 -0.69072 -0.00105 0.00000 -0.00001 -0.00000 -0.69072 D5 1.37619 0.00020 0.00001 -0.00002 -0.00001 1.37618 D6 -2.81342 0.00022 0.00001 0.00000 0.00001 -2.81341 D7 1.40286 -0.00103 0.00000 0.00001 0.00001 1.40288 D8 -2.81341 0.00022 0.00001 0.00000 0.00001 -2.81341 D9 -0.71984 0.00023 0.00001 0.00002 0.00003 -0.71981 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000027 0.001800 YES RMS Displacement 0.000009 0.001200 YES Predicted change in Energy=-7.129064D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0923 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5323 -DE/DX = 0.0 ! ! R3 R(2,5) 1.093 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0918 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0923 -DE/DX = 0.0 ! ! R6 R(3,7) 1.093 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0918 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.4906 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.4304 -DE/DX = 0.0008 ! ! A3 A(1,2,6) 108.3749 -DE/DX = -0.0007 ! ! A4 A(3,2,5) 110.9268 -DE/DX = 0.0004 ! ! A5 A(3,2,6) 111.985 -DE/DX = -0.0004 ! ! A6 A(5,2,6) 107.3816 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.4908 -DE/DX = 0.0 ! ! A8 A(2,3,7) 110.9264 -DE/DX = 0.0004 ! ! A9 A(2,3,8) 111.9846 -DE/DX = -0.0004 ! ! A10 A(4,3,7) 106.4305 -DE/DX = 0.0008 ! ! A11 A(4,3,8) 108.3753 -DE/DX = -0.0007 ! ! A12 A(7,3,8) 107.3817 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -158.0002 -DE/DX = -0.0023 ! ! D2 D(1,2,3,7) -39.5752 -DE/DX = -0.001 ! ! D3 D(1,2,3,8) 80.3778 -DE/DX = -0.001 ! ! D4 D(5,2,3,4) -39.5751 -DE/DX = -0.001 ! ! D5 D(5,2,3,7) 78.8499 -DE/DX = 0.0002 ! ! D6 D(5,2,3,8) -161.1971 -DE/DX = 0.0002 ! ! D7 D(6,2,3,4) 80.3782 -DE/DX = -0.001 ! ! D8 D(6,2,3,7) -161.1968 -DE/DX = 0.0002 ! ! D9 D(6,2,3,8) -41.2438 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00085253 RMS(Int)= 0.00126558 Iteration 2 RMS(Cart)= 0.00000105 RMS(Int)= 0.00126558 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126558 Iteration 1 RMS(Cart)= 0.00050152 RMS(Int)= 0.00074456 Iteration 2 RMS(Cart)= 0.00029511 RMS(Int)= 0.00082983 Iteration 3 RMS(Cart)= 0.00017366 RMS(Int)= 0.00094505 Iteration 4 RMS(Cart)= 0.00010219 RMS(Int)= 0.00102806 Iteration 5 RMS(Cart)= 0.00006013 RMS(Int)= 0.00108090 Iteration 6 RMS(Cart)= 0.00003538 RMS(Int)= 0.00111316 Iteration 7 RMS(Cart)= 0.00002082 RMS(Int)= 0.00113251 Iteration 8 RMS(Cart)= 0.00001225 RMS(Int)= 0.00114402 Iteration 9 RMS(Cart)= 0.00000721 RMS(Int)= 0.00115083 Iteration 10 RMS(Cart)= 0.00000424 RMS(Int)= 0.00115485 Iteration 11 RMS(Cart)= 0.00000250 RMS(Int)= 0.00115722 Iteration 12 RMS(Cart)= 0.00000147 RMS(Int)= 0.00115862 Iteration 13 RMS(Cart)= 0.00000086 RMS(Int)= 0.00115944 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.434579 -0.999398 1.120363 2 6 0 0.008603 -0.001669 1.083979 3 6 0 1.431419 0.001672 1.652727 4 1 0 1.727405 0.999399 1.984583 5 1 0 -0.646726 0.645920 1.672101 6 1 0 -0.021684 0.354189 0.052228 7 1 0 1.500760 -0.645920 2.530526 8 1 0 2.164563 -0.354192 0.926146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092335 0.000000 3 C 2.183460 1.532283 0.000000 4 H 3.068589 2.183462 1.092335 0.000000 5 H 1.748282 1.093030 2.175802 2.420556 0.000000 6 H 1.773017 1.091816 2.190291 2.685071 1.760617 7 H 2.420547 2.175797 1.093030 1.748284 2.649045 8 H 2.685061 2.190285 1.091815 1.773021 3.075714 6 7 8 6 H 0.000000 7 H 3.075714 0.000000 8 H 2.458701 1.760618 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.8749873 19.8852667 19.8581055 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1641833549 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.75D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000567 -0.000207 -0.001419 Rot= 1.000000 0.000017 -0.000000 -0.000043 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8571426250 A.U. after 6 cycles NFock= 6 Conv=0.29D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001179769 -0.000627975 -0.002964272 2 6 -0.001223890 0.000959189 0.003010792 3 6 -0.001188719 -0.000959189 0.003024730 4 1 0.001188794 0.000627986 -0.002960998 5 1 -0.000001905 0.000172222 -0.000067132 6 1 0.000016184 -0.000167617 0.000009074 7 1 0.000047843 -0.000172142 -0.000047387 8 1 -0.000018076 0.000167525 -0.000004807 ------------------------------------------------------------------- Cartesian Forces: Max 0.003024730 RMS 0.001357668 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002593859 RMS 0.000766230 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 406 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01290 0.05229 0.05345 0.05458 0.15970 Eigenvalues --- 0.16000 0.16000 0.16000 0.16064 0.16540 Eigenvalues --- 0.28279 0.34632 0.34636 0.34636 0.34636 Eigenvalues --- 0.34639 0.354481000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.55880321D-06 EMin= 1.28984742D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00309633 RMS(Int)= 0.00000766 Iteration 2 RMS(Cart)= 0.00000693 RMS(Int)= 0.00000150 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000150 Iteration 1 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06421 -0.00000 0.00000 -0.00003 -0.00003 2.06419 R2 2.89560 0.00003 0.00000 0.00028 0.00028 2.89588 R3 2.06553 0.00007 0.00000 -0.00001 -0.00001 2.06552 R4 2.06323 -0.00006 0.00000 -0.00004 -0.00004 2.06320 R5 2.06421 -0.00000 0.00000 -0.00003 -0.00003 2.06419 R6 2.06553 0.00007 0.00000 -0.00001 -0.00001 2.06552 R7 2.06323 -0.00006 0.00000 -0.00004 -0.00004 2.06319 A1 1.94589 -0.00000 0.00000 0.00008 0.00008 1.94597 A2 1.85458 0.00092 0.00000 0.00267 0.00267 1.85724 A3 1.89434 -0.00088 0.00000 -0.00270 -0.00270 1.89164 A4 1.93447 0.00048 0.00000 0.00154 0.00154 1.93601 A5 1.95606 -0.00048 0.00000 -0.00137 -0.00137 1.95469 A6 1.87416 -0.00000 0.00000 -0.00010 -0.00010 1.87406 A7 1.94590 -0.00000 0.00000 0.00008 0.00008 1.94598 A8 1.93446 0.00048 0.00000 0.00154 0.00154 1.93600 A9 1.95605 -0.00048 0.00000 -0.00137 -0.00137 1.95468 A10 1.85458 0.00092 0.00000 0.00267 0.00267 1.85725 A11 1.89434 -0.00088 0.00000 -0.00270 -0.00270 1.89165 A12 1.87416 -0.00000 0.00000 -0.00010 -0.00010 1.87406 D1 -2.74890 -0.00259 0.00000 0.00000 0.00000 -2.74890 D2 -0.68675 -0.00112 0.00000 0.00440 0.00440 -0.68234 D3 1.40679 -0.00111 0.00000 0.00441 0.00441 1.41120 D4 -0.68674 -0.00112 0.00000 0.00440 0.00440 -0.68234 D5 1.37541 0.00035 0.00000 0.00880 0.00880 1.38421 D6 -2.81424 0.00036 0.00000 0.00881 0.00881 -2.80543 D7 1.40680 -0.00111 0.00000 0.00441 0.00441 1.41121 D8 -2.81423 0.00036 0.00000 0.00881 0.00881 -2.80542 D9 -0.72070 0.00037 0.00000 0.00883 0.00882 -0.71187 Item Value Threshold Converged? Maximum Force 0.000123 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.006990 0.001800 NO RMS Displacement 0.003096 0.001200 NO Predicted change in Energy=-2.766896D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.435446 -0.999066 1.121463 2 6 0 0.008031 -0.001481 1.085206 3 6 0 1.430987 0.001483 1.654010 4 1 0 1.727274 0.999068 1.985978 5 1 0 -0.647378 0.649285 1.669715 6 1 0 -0.020104 0.350490 0.052082 7 1 0 1.502877 -0.649284 2.529247 8 1 0 2.163518 -0.350492 0.924951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092320 0.000000 3 C 2.183639 1.532434 0.000000 4 H 3.068759 2.183641 1.092320 0.000000 5 H 1.750016 1.093026 2.177038 2.421021 0.000000 6 H 1.771267 1.091796 2.189439 2.685877 1.760536 7 H 2.421012 2.177033 1.093026 1.750017 2.654934 8 H 2.685867 2.189433 1.091795 1.771270 3.074958 6 7 8 6 H 0.000000 7 H 3.074958 0.000000 8 H 2.453871 1.760537 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.8801105 19.8797309 19.8563095 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1622708071 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.75D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000527 0.000176 0.001318 Rot= 1.000000 -0.000015 0.000000 0.000037 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8571453981 A.U. after 6 cycles NFock= 6 Conv=0.40D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001077051 -0.000576420 -0.002685544 2 6 -0.001079829 0.000880530 0.002684999 3 6 -0.001068503 -0.000880536 0.002689391 4 1 0.001071082 0.000576444 -0.002688266 5 1 0.000000764 0.000000084 0.000000567 6 1 0.000000660 -0.000001102 -0.000000154 7 1 -0.000000760 -0.000000006 -0.000000197 8 1 -0.000000465 0.000001007 -0.000000795 ------------------------------------------------------------------- Cartesian Forces: Max 0.002689391 RMS 0.001219822 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002332171 RMS 0.000687019 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 406 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.77D-06 DEPred=-2.77D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.06D-02 DXNew= 5.0454D-01 6.1900D-02 Trust test= 1.00D+00 RLast= 2.06D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01287 0.05245 0.05344 0.05442 0.15970 Eigenvalues --- 0.16000 0.16000 0.16000 0.16064 0.16540 Eigenvalues --- 0.28278 0.34632 0.34636 0.34636 0.34636 Eigenvalues --- 0.34639 0.354491000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.28681152D-02 Quartic linear search produced a step of 0.00087. Iteration 1 RMS(Cart)= 0.00000964 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06419 -0.00000 -0.00000 -0.00000 -0.00000 2.06419 R2 2.89588 0.00000 0.00000 0.00000 0.00000 2.89588 R3 2.06552 -0.00000 -0.00000 -0.00000 -0.00000 2.06552 R4 2.06320 -0.00000 -0.00000 -0.00000 -0.00000 2.06320 R5 2.06419 -0.00000 -0.00000 -0.00000 -0.00000 2.06419 R6 2.06552 -0.00000 -0.00000 -0.00000 -0.00000 2.06552 R7 2.06319 -0.00000 -0.00000 -0.00000 -0.00000 2.06319 A1 1.94597 -0.00001 0.00000 -0.00002 -0.00002 1.94595 A2 1.85724 0.00080 0.00000 0.00001 0.00001 1.85725 A3 1.89164 -0.00076 -0.00000 0.00000 0.00000 1.89164 A4 1.93601 0.00042 0.00000 -0.00000 0.00000 1.93601 A5 1.95469 -0.00042 -0.00000 0.00000 0.00000 1.95469 A6 1.87406 0.00001 -0.00000 0.00001 0.00001 1.87407 A7 1.94598 -0.00001 0.00000 -0.00002 -0.00002 1.94595 A8 1.93600 0.00042 0.00000 -0.00000 0.00000 1.93600 A9 1.95468 -0.00042 -0.00000 0.00000 0.00000 1.95468 A10 1.85725 0.00080 0.00000 0.00001 0.00001 1.85725 A11 1.89165 -0.00076 -0.00000 0.00000 0.00000 1.89165 A12 1.87406 0.00001 -0.00000 0.00001 0.00001 1.87408 D1 -2.74890 -0.00233 0.00000 0.00000 0.00000 -2.74890 D2 -0.68234 -0.00106 0.00000 -0.00001 -0.00000 -0.68235 D3 1.41120 -0.00105 0.00000 0.00001 0.00001 1.41122 D4 -0.68234 -0.00106 0.00000 -0.00001 -0.00000 -0.68235 D5 1.38421 0.00021 0.00001 -0.00002 -0.00001 1.38420 D6 -2.80543 0.00022 0.00001 0.00000 0.00001 -2.80542 D7 1.41121 -0.00105 0.00000 0.00001 0.00001 1.41123 D8 -2.80542 0.00022 0.00001 0.00000 0.00001 -2.80541 D9 -0.71187 0.00024 0.00001 0.00002 0.00003 -0.71185 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000027 0.001800 YES RMS Displacement 0.000010 0.001200 YES Predicted change in Energy=-7.220711D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0923 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5324 -DE/DX = 0.0 ! ! R3 R(2,5) 1.093 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0918 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0923 -DE/DX = 0.0 ! ! R6 R(3,7) 1.093 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0918 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.496 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.4123 -DE/DX = 0.0008 ! ! A3 A(1,2,6) 108.3829 -DE/DX = -0.0008 ! ! A4 A(3,2,5) 110.9251 -DE/DX = 0.0004 ! ! A5 A(3,2,6) 111.9955 -DE/DX = -0.0004 ! ! A6 A(5,2,6) 107.3757 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.4962 -DE/DX = 0.0 ! ! A8 A(2,3,7) 110.9247 -DE/DX = 0.0004 ! ! A9 A(2,3,8) 111.9952 -DE/DX = -0.0004 ! ! A10 A(4,3,7) 106.4124 -DE/DX = 0.0008 ! ! A11 A(4,3,8) 108.3833 -DE/DX = -0.0008 ! ! A12 A(7,3,8) 107.3759 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -157.5002 -DE/DX = -0.0023 ! ! D2 D(1,2,3,7) -39.0954 -DE/DX = -0.0011 ! ! D3 D(1,2,3,8) 80.856 -DE/DX = -0.001 ! ! D4 D(5,2,3,4) -39.0954 -DE/DX = -0.0011 ! ! D5 D(5,2,3,7) 79.3094 -DE/DX = 0.0002 ! ! D6 D(5,2,3,8) -160.7392 -DE/DX = 0.0002 ! ! D7 D(6,2,3,4) 80.8564 -DE/DX = -0.001 ! ! D8 D(6,2,3,7) -160.7388 -DE/DX = 0.0002 ! ! D9 D(6,2,3,8) -40.7874 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00085228 RMS(Int)= 0.00126555 Iteration 2 RMS(Cart)= 0.00000105 RMS(Int)= 0.00126555 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126555 Iteration 1 RMS(Cart)= 0.00050134 RMS(Int)= 0.00074451 Iteration 2 RMS(Cart)= 0.00029499 RMS(Int)= 0.00082977 Iteration 3 RMS(Cart)= 0.00017358 RMS(Int)= 0.00094498 Iteration 4 RMS(Cart)= 0.00010214 RMS(Int)= 0.00102797 Iteration 5 RMS(Cart)= 0.00006010 RMS(Int)= 0.00108080 Iteration 6 RMS(Cart)= 0.00003536 RMS(Int)= 0.00111305 Iteration 7 RMS(Cart)= 0.00002081 RMS(Int)= 0.00113240 Iteration 8 RMS(Cart)= 0.00001224 RMS(Int)= 0.00114390 Iteration 9 RMS(Cart)= 0.00000720 RMS(Int)= 0.00115071 Iteration 10 RMS(Cart)= 0.00000424 RMS(Int)= 0.00115473 Iteration 11 RMS(Cart)= 0.00000249 RMS(Int)= 0.00115710 Iteration 12 RMS(Cart)= 0.00000147 RMS(Int)= 0.00115850 Iteration 13 RMS(Cart)= 0.00000086 RMS(Int)= 0.00115932 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.436261 -0.998532 1.124251 2 6 0 0.008570 -0.001708 1.083855 3 6 0 1.431528 0.001711 1.652659 4 1 0 1.725943 0.998533 1.988559 5 1 0 -0.645800 0.649027 1.669560 6 1 0 -0.021400 0.350322 0.050803 7 1 0 1.501842 -0.649026 2.528047 8 1 0 2.165339 -0.350325 0.924918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092321 0.000000 3 C 2.183651 1.532435 0.000000 4 H 3.067641 2.183653 1.092321 0.000000 5 H 1.748061 1.093026 2.175912 2.418488 0.000000 6 H 1.773078 1.091796 2.190541 2.688546 1.760532 7 H 2.418479 2.175907 1.093026 1.748062 2.652227 8 H 2.688536 2.190536 1.091795 1.773082 3.075012 6 7 8 6 H 0.000000 7 H 3.075012 0.000000 8 H 2.456991 1.760533 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.8823083 19.8820365 19.8539707 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1624106758 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.75D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000567 -0.000212 -0.001418 Rot= 1.000000 0.000018 -0.000000 -0.000044 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8570928573 A.U. after 6 cycles NFock= 6 Conv=0.29D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001193061 -0.000649632 -0.002997452 2 6 -0.001237616 0.000992583 0.003044174 3 6 -0.001201789 -0.000992581 0.003058370 4 1 0.001202046 0.000649642 -0.002994210 5 1 -0.000001797 0.000172177 -0.000068094 6 1 0.000016056 -0.000167608 0.000009673 7 1 0.000048437 -0.000172095 -0.000048165 8 1 -0.000018399 0.000167513 -0.000004297 ------------------------------------------------------------------- Cartesian Forces: Max 0.003058370 RMS 0.001374695 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002625109 RMS 0.000775389 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 407 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01287 0.05227 0.05344 0.05458 0.15970 Eigenvalues --- 0.16000 0.16000 0.16000 0.16064 0.16540 Eigenvalues --- 0.28278 0.34632 0.34636 0.34636 0.34636 Eigenvalues --- 0.34639 0.354491000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.58874204D-06 EMin= 1.28659812D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00310821 RMS(Int)= 0.00000772 Iteration 2 RMS(Cart)= 0.00000698 RMS(Int)= 0.00000151 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000151 Iteration 1 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06419 -0.00000 0.00000 -0.00003 -0.00003 2.06416 R2 2.89588 0.00003 0.00000 0.00029 0.00029 2.89617 R3 2.06552 0.00007 0.00000 -0.00001 -0.00001 2.06551 R4 2.06320 -0.00006 0.00000 -0.00004 -0.00004 2.06316 R5 2.06419 -0.00000 0.00000 -0.00003 -0.00003 2.06416 R6 2.06552 0.00007 0.00000 -0.00001 -0.00001 2.06551 R7 2.06319 -0.00006 0.00000 -0.00004 -0.00004 2.06316 A1 1.94599 -0.00000 0.00000 0.00008 0.00008 1.94607 A2 1.85426 0.00094 0.00000 0.00268 0.00268 1.85694 A3 1.89447 -0.00089 0.00000 -0.00271 -0.00271 1.89177 A4 1.93444 0.00049 0.00000 0.00155 0.00155 1.93599 A5 1.95625 -0.00048 0.00000 -0.00137 -0.00138 1.95487 A6 1.87405 -0.00000 0.00000 -0.00010 -0.00010 1.87396 A7 1.94599 -0.00000 0.00000 0.00008 0.00008 1.94607 A8 1.93443 0.00049 0.00000 0.00155 0.00155 1.93598 A9 1.95624 -0.00048 0.00000 -0.00137 -0.00137 1.95486 A10 1.85426 0.00094 0.00000 0.00268 0.00268 1.85694 A11 1.89448 -0.00089 0.00000 -0.00271 -0.00271 1.89177 A12 1.87406 -0.00000 0.00000 -0.00010 -0.00010 1.87396 D1 -2.74017 -0.00263 0.00000 0.00000 0.00000 -2.74017 D2 -0.67837 -0.00114 0.00000 0.00442 0.00442 -0.67395 D3 1.41514 -0.00113 0.00000 0.00443 0.00443 1.41957 D4 -0.67837 -0.00114 0.00000 0.00442 0.00442 -0.67395 D5 1.38343 0.00035 0.00000 0.00883 0.00884 1.39226 D6 -2.80625 0.00036 0.00000 0.00885 0.00885 -2.79740 D7 1.41514 -0.00113 0.00000 0.00443 0.00443 1.41958 D8 -2.80624 0.00036 0.00000 0.00885 0.00885 -2.79739 D9 -0.71273 0.00037 0.00000 0.00886 0.00886 -0.70387 Item Value Threshold Converged? Maximum Force 0.000123 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.007020 0.001800 NO RMS Displacement 0.003108 0.001200 NO Predicted change in Energy=-2.781708D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.437137 -0.998192 1.125352 2 6 0 0.007995 -0.001514 1.085086 3 6 0 1.431096 0.001517 1.653947 4 1 0 1.725819 0.998193 1.989961 5 1 0 -0.646448 0.652397 1.667152 6 1 0 -0.019819 0.346607 0.050671 7 1 0 1.503970 -0.652396 2.526750 8 1 0 2.164285 -0.346610 0.923732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092305 0.000000 3 C 2.183832 1.532588 0.000000 4 H 3.067814 2.183834 1.092305 0.000000 5 H 1.749800 1.093022 2.177156 2.418973 0.000000 6 H 1.771321 1.091776 2.189688 2.689361 1.760450 7 H 2.418964 2.177151 1.093022 1.749801 2.658137 8 H 2.689351 2.189683 1.091775 1.771325 3.074233 6 7 8 6 H 0.000000 7 H 3.074233 0.000000 8 H 2.452161 1.760450 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.8875156 19.8763935 19.8521644 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1604674964 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.75D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000529 0.000181 0.001322 Rot= 1.000000 -0.000015 0.000000 0.000038 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8570956453 A.U. after 6 cycles NFock= 6 Conv=0.40D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001089901 -0.000596572 -0.002717415 2 6 -0.001092718 0.000911280 0.002716865 3 6 -0.001081129 -0.000911285 0.002721356 4 1 0.001083750 0.000596597 -0.002720224 5 1 0.000000781 0.000000088 0.000000590 6 1 0.000000668 -0.000001123 -0.000000158 7 1 -0.000000779 -0.000000010 -0.000000197 8 1 -0.000000473 0.000001025 -0.000000816 ------------------------------------------------------------------- Cartesian Forces: Max 0.002721356 RMS 0.001236074 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002361994 RMS 0.000695780 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 407 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.79D-06 DEPred=-2.78D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.07D-02 DXNew= 5.0454D-01 6.2145D-02 Trust test= 1.00D+00 RLast= 2.07D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01284 0.05242 0.05344 0.05442 0.15970 Eigenvalues --- 0.16000 0.16000 0.16000 0.16064 0.16540 Eigenvalues --- 0.28278 0.34632 0.34636 0.34636 0.34636 Eigenvalues --- 0.34639 0.354491000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.28352992D-02 Quartic linear search produced a step of 0.00089. Iteration 1 RMS(Cart)= 0.00000985 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06416 -0.00000 -0.00000 -0.00000 -0.00000 2.06416 R2 2.89617 0.00000 0.00000 0.00000 0.00000 2.89617 R3 2.06551 -0.00000 -0.00000 -0.00000 -0.00000 2.06551 R4 2.06316 -0.00000 -0.00000 -0.00000 -0.00000 2.06316 R5 2.06416 -0.00000 -0.00000 -0.00000 -0.00000 2.06416 R6 2.06551 -0.00000 -0.00000 -0.00000 -0.00000 2.06551 R7 2.06316 -0.00000 -0.00000 -0.00000 -0.00000 2.06316 A1 1.94607 -0.00001 0.00000 -0.00002 -0.00002 1.94604 A2 1.85694 0.00081 0.00000 0.00001 0.00001 1.85695 A3 1.89177 -0.00077 -0.00000 0.00000 0.00000 1.89177 A4 1.93599 0.00042 0.00000 -0.00000 0.00000 1.93599 A5 1.95487 -0.00042 -0.00000 0.00000 0.00000 1.95487 A6 1.87396 0.00001 -0.00000 0.00001 0.00001 1.87397 A7 1.94607 -0.00001 0.00000 -0.00002 -0.00002 1.94605 A8 1.93598 0.00042 0.00000 -0.00000 0.00000 1.93598 A9 1.95486 -0.00042 -0.00000 0.00000 0.00000 1.95486 A10 1.85694 0.00081 0.00000 0.00001 0.00001 1.85695 A11 1.89177 -0.00077 -0.00000 0.00000 0.00000 1.89178 A12 1.87396 0.00001 -0.00000 0.00001 0.00001 1.87397 D1 -2.74017 -0.00236 0.00000 0.00000 0.00000 -2.74017 D2 -0.67395 -0.00108 0.00000 -0.00001 -0.00000 -0.67396 D3 1.41957 -0.00106 0.00000 0.00001 0.00001 1.41958 D4 -0.67395 -0.00108 0.00000 -0.00001 -0.00000 -0.67396 D5 1.39226 0.00021 0.00001 -0.00002 -0.00001 1.39225 D6 -2.79740 0.00022 0.00001 0.00000 0.00001 -2.79739 D7 1.41958 -0.00106 0.00000 0.00001 0.00001 1.41959 D8 -2.79739 0.00022 0.00001 0.00000 0.00001 -2.79738 D9 -0.70387 0.00024 0.00001 0.00002 0.00003 -0.70384 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000028 0.001800 YES RMS Displacement 0.000010 0.001200 YES Predicted change in Energy=-7.307725D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0923 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5326 -DE/DX = 0.0 ! ! R3 R(2,5) 1.093 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0918 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0923 -DE/DX = 0.0 ! ! R6 R(3,7) 1.093 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0918 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.5015 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.3948 -DE/DX = 0.0008 ! ! A3 A(1,2,6) 108.3903 -DE/DX = -0.0008 ! ! A4 A(3,2,5) 110.9238 -DE/DX = 0.0004 ! ! A5 A(3,2,6) 112.0058 -DE/DX = -0.0004 ! ! A6 A(5,2,6) 107.3698 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.5016 -DE/DX = 0.0 ! ! A8 A(2,3,7) 110.9234 -DE/DX = 0.0004 ! ! A9 A(2,3,8) 112.0055 -DE/DX = -0.0004 ! ! A10 A(4,3,7) 106.3948 -DE/DX = 0.0008 ! ! A11 A(4,3,8) 108.3907 -DE/DX = -0.0008 ! ! A12 A(7,3,8) 107.3699 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -157.0002 -DE/DX = -0.0024 ! ! D2 D(1,2,3,7) -38.6147 -DE/DX = -0.0011 ! ! D3 D(1,2,3,8) 81.3353 -DE/DX = -0.0011 ! ! D4 D(5,2,3,4) -38.6147 -DE/DX = -0.0011 ! ! D5 D(5,2,3,7) 79.7708 -DE/DX = 0.0002 ! ! D6 D(5,2,3,8) -160.2792 -DE/DX = 0.0002 ! ! D7 D(6,2,3,4) 81.3357 -DE/DX = -0.0011 ! ! D8 D(6,2,3,7) -160.2789 -DE/DX = 0.0002 ! ! D9 D(6,2,3,8) -40.3289 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00085202 RMS(Int)= 0.00126552 Iteration 2 RMS(Cart)= 0.00000105 RMS(Int)= 0.00126552 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126552 Iteration 1 RMS(Cart)= 0.00050117 RMS(Int)= 0.00074445 Iteration 2 RMS(Cart)= 0.00029488 RMS(Int)= 0.00082971 Iteration 3 RMS(Cart)= 0.00017350 RMS(Int)= 0.00094490 Iteration 4 RMS(Cart)= 0.00010208 RMS(Int)= 0.00102789 Iteration 5 RMS(Cart)= 0.00006007 RMS(Int)= 0.00108070 Iteration 6 RMS(Cart)= 0.00003534 RMS(Int)= 0.00111294 Iteration 7 RMS(Cart)= 0.00002079 RMS(Int)= 0.00113228 Iteration 8 RMS(Cart)= 0.00001224 RMS(Int)= 0.00114378 Iteration 9 RMS(Cart)= 0.00000720 RMS(Int)= 0.00115059 Iteration 10 RMS(Cart)= 0.00000424 RMS(Int)= 0.00115461 Iteration 11 RMS(Cart)= 0.00000249 RMS(Int)= 0.00115697 Iteration 12 RMS(Cart)= 0.00000147 RMS(Int)= 0.00115837 Iteration 13 RMS(Cart)= 0.00000086 RMS(Int)= 0.00115919 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.437946 -0.997646 1.128139 2 6 0 0.008535 -0.001746 1.083736 3 6 0 1.431635 0.001749 1.652598 4 1 0 1.724483 0.997647 1.992537 5 1 0 -0.644875 0.652135 1.666996 6 1 0 -0.021116 0.346435 0.049393 7 1 0 1.502939 -0.652134 2.525552 8 1 0 2.166106 -0.346437 0.923700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092306 0.000000 3 C 2.183845 1.532590 0.000000 4 H 3.066672 2.183847 1.092306 0.000000 5 H 1.747845 1.093022 2.176029 2.416447 0.000000 6 H 1.773131 1.091776 2.190790 2.692026 1.760446 7 H 2.416438 2.176024 1.093022 1.747846 2.655436 8 H 2.692016 2.190785 1.091775 1.773135 3.074288 6 7 8 6 H 0.000000 7 H 3.074288 0.000000 8 H 2.455285 1.760446 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.8897295 19.8787482 19.8497804 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1606097317 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.75D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000566 -0.000216 -0.001417 Rot= 1.000000 0.000018 -0.000000 -0.000045 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8570424759 A.U. after 6 cycles NFock= 6 Conv=0.29D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001205668 -0.000671254 -0.003028896 2 6 -0.001250643 0.001025946 0.003075831 3 6 -0.001214174 -0.001025942 0.003090277 4 1 0.001214597 0.000671263 -0.003025690 5 1 -0.000001689 0.000172126 -0.000069061 6 1 0.000015932 -0.000167600 0.000010273 7 1 0.000049035 -0.000172043 -0.000048946 8 1 -0.000018725 0.000167503 -0.000003789 ------------------------------------------------------------------- Cartesian Forces: Max 0.003090277 RMS 0.001391024 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002654961 RMS 0.000784137 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 408 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01283 0.05225 0.05344 0.05458 0.15970 Eigenvalues --- 0.16000 0.16000 0.16000 0.16064 0.16540 Eigenvalues --- 0.28278 0.34632 0.34636 0.34636 0.34636 Eigenvalues --- 0.34639 0.354501000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.61926170D-06 EMin= 1.28331393D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00312028 RMS(Int)= 0.00000778 Iteration 2 RMS(Cart)= 0.00000704 RMS(Int)= 0.00000153 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000153 Iteration 1 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06416 -0.00000 0.00000 -0.00003 -0.00003 2.06413 R2 2.89617 0.00003 0.00000 0.00029 0.00029 2.89647 R3 2.06551 0.00007 0.00000 -0.00001 -0.00001 2.06550 R4 2.06316 -0.00006 0.00000 -0.00004 -0.00004 2.06312 R5 2.06416 -0.00000 0.00000 -0.00003 -0.00003 2.06413 R6 2.06551 0.00007 0.00000 -0.00001 -0.00001 2.06550 R7 2.06316 -0.00006 0.00000 -0.00004 -0.00004 2.06312 A1 1.94608 -0.00000 0.00000 0.00008 0.00008 1.94616 A2 1.85395 0.00095 0.00000 0.00269 0.00269 1.85664 A3 1.89460 -0.00090 0.00000 -0.00272 -0.00272 1.89188 A4 1.93442 0.00050 0.00000 0.00155 0.00155 1.93597 A5 1.95642 -0.00049 0.00000 -0.00138 -0.00138 1.95504 A6 1.87395 -0.00000 0.00000 -0.00010 -0.00010 1.87385 A7 1.94609 -0.00000 0.00000 0.00008 0.00008 1.94617 A8 1.93441 0.00050 0.00000 0.00155 0.00155 1.93596 A9 1.95642 -0.00049 0.00000 -0.00138 -0.00138 1.95504 A10 1.85396 0.00095 0.00000 0.00269 0.00269 1.85664 A11 1.89461 -0.00090 0.00000 -0.00272 -0.00272 1.89189 A12 1.87395 -0.00000 0.00000 -0.00010 -0.00010 1.87385 D1 -2.73145 -0.00265 0.00000 0.00000 0.00000 -2.73144 D2 -0.66998 -0.00115 0.00000 0.00443 0.00444 -0.66555 D3 1.42350 -0.00114 0.00000 0.00445 0.00445 1.42795 D4 -0.66998 -0.00115 0.00000 0.00443 0.00444 -0.66555 D5 1.39148 0.00036 0.00000 0.00887 0.00887 1.40035 D6 -2.79822 0.00037 0.00000 0.00888 0.00888 -2.78934 D7 1.42351 -0.00114 0.00000 0.00445 0.00445 1.42796 D8 -2.79821 0.00037 0.00000 0.00888 0.00888 -2.78933 D9 -0.70473 0.00038 0.00000 0.00890 0.00890 -0.69583 Item Value Threshold Converged? Maximum Force 0.000123 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.007049 0.001800 NO RMS Displacement 0.003120 0.001200 NO Predicted change in Energy=-2.796819D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.438832 -0.997297 1.129241 2 6 0 0.007957 -0.001547 1.084971 3 6 0 1.431203 0.001549 1.653891 4 1 0 1.724366 0.997298 1.993947 5 1 0 -0.645518 0.655511 1.664567 6 1 0 -0.019534 0.342705 0.049274 7 1 0 1.505079 -0.655510 2.524236 8 1 0 2.165042 -0.342707 0.922524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092290 0.000000 3 C 2.184029 1.532745 0.000000 4 H 3.066847 2.184031 1.092290 0.000000 5 H 1.749590 1.093017 2.177280 2.416953 0.000000 6 H 1.771368 1.091757 2.189936 2.692849 1.760362 7 H 2.416944 2.177275 1.093017 1.749591 2.661367 8 H 2.692839 2.189931 1.091756 1.771371 3.073486 6 7 8 6 H 0.000000 7 H 3.073486 0.000000 8 H 2.450455 1.760363 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.8950183 19.8729994 19.8479660 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1586368783 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.75D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000530 0.000186 0.001327 Rot= 1.000000 -0.000016 0.000000 0.000039 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8570452791 A.U. after 6 cycles NFock= 6 Conv=0.40D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001102050 -0.000616668 -0.002747532 2 6 -0.001104906 0.000941942 0.002746977 3 6 -0.001093055 -0.000941947 0.002751565 4 1 0.001095715 0.000616693 -0.002750426 5 1 0.000000797 0.000000092 0.000000613 6 1 0.000000676 -0.000001144 -0.000000162 7 1 -0.000000797 -0.000000013 -0.000000197 8 1 -0.000000480 0.000001044 -0.000000838 ------------------------------------------------------------------- Cartesian Forces: Max 0.002751565 RMS 0.001251608 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002390391 RMS 0.000704120 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 408 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.80D-06 DEPred=-2.80D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.08D-02 DXNew= 5.0454D-01 6.2394D-02 Trust test= 1.00D+00 RLast= 2.08D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01280 0.05240 0.05343 0.05442 0.15970 Eigenvalues --- 0.16000 0.16000 0.16000 0.16064 0.16540 Eigenvalues --- 0.28277 0.34632 0.34636 0.34636 0.34636 Eigenvalues --- 0.34639 0.354501000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.28021535D-02 Quartic linear search produced a step of 0.00091. Iteration 1 RMS(Cart)= 0.00001006 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06413 -0.00000 -0.00000 -0.00000 -0.00000 2.06413 R2 2.89647 0.00000 0.00000 0.00000 0.00000 2.89647 R3 2.06550 -0.00000 -0.00000 -0.00000 -0.00000 2.06550 R4 2.06312 -0.00000 -0.00000 -0.00000 -0.00000 2.06312 R5 2.06413 -0.00000 -0.00000 -0.00000 -0.00000 2.06413 R6 2.06550 -0.00000 -0.00000 -0.00000 -0.00000 2.06550 R7 2.06312 -0.00000 -0.00000 -0.00000 -0.00000 2.06312 A1 1.94616 -0.00001 0.00000 -0.00002 -0.00002 1.94614 A2 1.85664 0.00082 0.00000 0.00001 0.00001 1.85665 A3 1.89188 -0.00078 -0.00000 0.00000 0.00000 1.89189 A4 1.93597 0.00043 0.00000 -0.00000 0.00000 1.93597 A5 1.95504 -0.00043 -0.00000 0.00000 0.00000 1.95505 A6 1.87385 0.00001 -0.00000 0.00001 0.00001 1.87387 A7 1.94617 -0.00001 0.00000 -0.00002 -0.00002 1.94614 A8 1.93596 0.00043 0.00000 -0.00000 0.00000 1.93596 A9 1.95504 -0.00043 -0.00000 0.00000 0.00000 1.95504 A10 1.85664 0.00082 0.00000 0.00001 0.00001 1.85665 A11 1.89189 -0.00078 -0.00000 0.00000 0.00000 1.89189 A12 1.87385 0.00001 -0.00000 0.00001 0.00001 1.87387 D1 -2.73144 -0.00239 0.00000 0.00000 0.00000 -2.73144 D2 -0.66555 -0.00109 0.00000 -0.00001 -0.00000 -0.66555 D3 1.42795 -0.00107 0.00000 0.00001 0.00001 1.42797 D4 -0.66555 -0.00109 0.00000 -0.00001 -0.00000 -0.66555 D5 1.40035 0.00021 0.00001 -0.00002 -0.00001 1.40034 D6 -2.78934 0.00023 0.00001 0.00000 0.00001 -2.78933 D7 1.42796 -0.00107 0.00000 0.00001 0.00001 1.42797 D8 -2.78933 0.00023 0.00001 0.00000 0.00001 -2.78932 D9 -0.69583 0.00024 0.00001 0.00002 0.00003 -0.69580 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000028 0.001800 YES RMS Displacement 0.000010 0.001200 YES Predicted change in Energy=-7.390027D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0923 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5327 -DE/DX = 0.0 ! ! R3 R(2,5) 1.093 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0918 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0923 -DE/DX = 0.0 ! ! R6 R(3,7) 1.093 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0918 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.507 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.3778 -DE/DX = 0.0008 ! ! A3 A(1,2,6) 108.397 -DE/DX = -0.0008 ! ! A4 A(3,2,5) 110.923 -DE/DX = 0.0004 ! ! A5 A(3,2,6) 112.0158 -DE/DX = -0.0004 ! ! A6 A(5,2,6) 107.3638 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.5071 -DE/DX = 0.0 ! ! A8 A(2,3,7) 110.9226 -DE/DX = 0.0004 ! ! A9 A(2,3,8) 112.0154 -DE/DX = -0.0004 ! ! A10 A(4,3,7) 106.3779 -DE/DX = 0.0008 ! ! A11 A(4,3,8) 108.3974 -DE/DX = -0.0008 ! ! A12 A(7,3,8) 107.3639 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -156.5002 -DE/DX = -0.0024 ! ! D2 D(1,2,3,7) -38.133 -DE/DX = -0.0011 ! ! D3 D(1,2,3,8) 81.8156 -DE/DX = -0.0011 ! ! D4 D(5,2,3,4) -38.1329 -DE/DX = -0.0011 ! ! D5 D(5,2,3,7) 80.2342 -DE/DX = 0.0002 ! ! D6 D(5,2,3,8) -159.8172 -DE/DX = 0.0002 ! ! D7 D(6,2,3,4) 81.8159 -DE/DX = -0.0011 ! ! D8 D(6,2,3,7) -159.8169 -DE/DX = 0.0002 ! ! D9 D(6,2,3,8) -39.8683 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00085176 RMS(Int)= 0.00126548 Iteration 2 RMS(Cart)= 0.00000105 RMS(Int)= 0.00126548 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126548 Iteration 1 RMS(Cart)= 0.00050099 RMS(Int)= 0.00074439 Iteration 2 RMS(Cart)= 0.00029475 RMS(Int)= 0.00082965 Iteration 3 RMS(Cart)= 0.00017342 RMS(Int)= 0.00094483 Iteration 4 RMS(Cart)= 0.00010203 RMS(Int)= 0.00102780 Iteration 5 RMS(Cart)= 0.00006003 RMS(Int)= 0.00108060 Iteration 6 RMS(Cart)= 0.00003532 RMS(Int)= 0.00111284 Iteration 7 RMS(Cart)= 0.00002078 RMS(Int)= 0.00113217 Iteration 8 RMS(Cart)= 0.00001223 RMS(Int)= 0.00114366 Iteration 9 RMS(Cart)= 0.00000719 RMS(Int)= 0.00115046 Iteration 10 RMS(Cart)= 0.00000423 RMS(Int)= 0.00115448 Iteration 11 RMS(Cart)= 0.00000249 RMS(Int)= 0.00115685 Iteration 12 RMS(Cart)= 0.00000147 RMS(Int)= 0.00115824 Iteration 13 RMS(Cart)= 0.00000086 RMS(Int)= 0.00115906 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.439633 -0.996740 1.132028 2 6 0 0.008495 -0.001784 1.083623 3 6 0 1.431742 0.001787 1.652543 4 1 0 1.723025 0.996741 1.996518 5 1 0 -0.643950 0.655244 1.664410 6 1 0 -0.020833 0.342527 0.047996 7 1 0 1.504052 -0.655244 2.523041 8 1 0 2.166863 -0.342530 0.922493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092291 0.000000 3 C 2.184041 1.532747 0.000000 4 H 3.065682 2.184043 1.092291 0.000000 5 H 1.747635 1.093017 2.176154 2.414434 0.000000 6 H 1.773177 1.091757 2.191038 2.695510 1.760358 7 H 2.414425 2.176149 1.093017 1.747636 2.658673 8 H 2.695500 2.191032 1.091756 1.773180 3.073543 6 7 8 6 H 0.000000 7 H 3.073543 0.000000 8 H 2.453582 1.760359 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.8972467 19.8754030 19.8455370 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1587813963 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.75D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000566 -0.000221 -0.001416 Rot= 1.000000 0.000018 -0.000000 -0.000046 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8569915113 A.U. after 6 cycles NFock= 6 Conv=0.29D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001217578 -0.000692810 -0.003058575 2 6 -0.001262961 0.001059233 0.003105732 3 6 -0.001225864 -0.001059228 0.003120424 4 1 0.001226436 0.000692819 -0.003055410 5 1 -0.000001581 0.000172069 -0.000070033 6 1 0.000015813 -0.000167594 0.000010876 7 1 0.000049637 -0.000171985 -0.000049731 8 1 -0.000019056 0.000167496 -0.000003282 ------------------------------------------------------------------- Cartesian Forces: Max 0.003120424 RMS 0.001406641 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002683386 RMS 0.000792465 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 409 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01280 0.05223 0.05343 0.05458 0.15970 Eigenvalues --- 0.16000 0.16000 0.16000 0.16064 0.16540 Eigenvalues --- 0.28277 0.34632 0.34636 0.34636 0.34636 Eigenvalues --- 0.34639 0.354501000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.65035510D-06 EMin= 1.27999690D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00313253 RMS(Int)= 0.00000785 Iteration 2 RMS(Cart)= 0.00000710 RMS(Int)= 0.00000154 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000154 Iteration 1 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06413 -0.00000 0.00000 -0.00003 -0.00003 2.06410 R2 2.89647 0.00003 0.00000 0.00030 0.00030 2.89677 R3 2.06550 0.00007 0.00000 -0.00001 -0.00001 2.06549 R4 2.06312 -0.00006 0.00000 -0.00004 -0.00004 2.06309 R5 2.06413 -0.00000 0.00000 -0.00003 -0.00003 2.06410 R6 2.06550 0.00007 0.00000 -0.00001 -0.00001 2.06549 R7 2.06312 -0.00006 0.00000 -0.00004 -0.00004 2.06308 A1 1.94618 -0.00000 0.00000 0.00008 0.00008 1.94626 A2 1.85366 0.00096 0.00000 0.00270 0.00270 1.85636 A3 1.89472 -0.00091 0.00000 -0.00273 -0.00273 1.89199 A4 1.93440 0.00050 0.00000 0.00156 0.00156 1.93596 A5 1.95660 -0.00049 0.00000 -0.00138 -0.00139 1.95521 A6 1.87385 -0.00000 0.00000 -0.00010 -0.00010 1.87375 A7 1.94618 -0.00000 0.00000 0.00008 0.00008 1.94626 A8 1.93440 0.00050 0.00000 0.00156 0.00156 1.93596 A9 1.95659 -0.00049 0.00000 -0.00138 -0.00139 1.95521 A10 1.85366 0.00096 0.00000 0.00270 0.00270 1.85636 A11 1.89472 -0.00091 0.00000 -0.00273 -0.00273 1.89200 A12 1.87385 -0.00000 0.00000 -0.00010 -0.00010 1.87375 D1 -2.72272 -0.00268 0.00000 0.00000 0.00000 -2.72272 D2 -0.66158 -0.00116 0.00000 0.00445 0.00445 -0.65712 D3 1.43188 -0.00115 0.00000 0.00447 0.00447 1.43635 D4 -0.66157 -0.00116 0.00000 0.00445 0.00445 -0.65712 D5 1.39957 0.00036 0.00000 0.00890 0.00891 1.40848 D6 -2.79016 0.00037 0.00000 0.00892 0.00892 -2.78124 D7 1.43189 -0.00115 0.00000 0.00447 0.00447 1.43636 D8 -2.79015 0.00037 0.00000 0.00892 0.00892 -2.78123 D9 -0.69669 0.00038 0.00000 0.00893 0.00893 -0.68776 Item Value Threshold Converged? Maximum Force 0.000124 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.007079 0.001800 NO RMS Displacement 0.003132 0.001200 NO Predicted change in Energy=-2.812225D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.440530 -0.996382 1.133131 2 6 0 0.007915 -0.001579 1.084861 3 6 0 1.431308 0.001582 1.653841 4 1 0 1.722914 0.996383 1.997935 5 1 0 -0.644589 0.658627 1.661959 6 1 0 -0.019251 0.338781 0.047891 7 1 0 1.506204 -0.658626 2.521706 8 1 0 2.165790 -0.338784 0.921327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092275 0.000000 3 C 2.184227 1.532905 0.000000 4 H 3.065859 2.184229 1.092275 0.000000 5 H 1.749386 1.093012 2.177412 2.414960 0.000000 6 H 1.771407 1.091738 2.190183 2.696341 1.760274 7 H 2.414951 2.177407 1.093011 1.749387 2.664625 8 H 2.696331 2.190177 1.091736 1.771411 3.072717 6 7 8 6 H 0.000000 7 H 3.072718 0.000000 8 H 2.448752 1.760275 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.9026142 19.8695498 19.8437168 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1567798561 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.74D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000532 0.000191 0.001332 Rot= 1.000000 -0.000016 0.000000 0.000040 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8569943300 A.U. after 6 cycles NFock= 6 Conv=0.41D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001113486 -0.000636674 -0.002775866 2 6 -0.001116379 0.000972471 0.002775305 3 6 -0.001104268 -0.000972475 0.002779991 4 1 0.001106967 0.000636701 -0.002778844 5 1 0.000000813 0.000000097 0.000000635 6 1 0.000000684 -0.000001164 -0.000000166 7 1 -0.000000815 -0.000000018 -0.000000197 8 1 -0.000000487 0.000001063 -0.000000858 ------------------------------------------------------------------- Cartesian Forces: Max 0.002779991 RMS 0.001266412 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002417333 RMS 0.000712030 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 409 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.82D-06 DEPred=-2.81D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.09D-02 DXNew= 5.0454D-01 6.2647D-02 Trust test= 1.00D+00 RLast= 2.09D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01277 0.05238 0.05342 0.05443 0.15970 Eigenvalues --- 0.16000 0.16000 0.16000 0.16064 0.16540 Eigenvalues --- 0.28276 0.34632 0.34636 0.34636 0.34636 Eigenvalues --- 0.34639 0.354511000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.27686992D-02 Quartic linear search produced a step of 0.00093. Iteration 1 RMS(Cart)= 0.00001026 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06410 -0.00000 -0.00000 -0.00000 -0.00000 2.06410 R2 2.89677 0.00000 0.00000 0.00000 0.00000 2.89677 R3 2.06549 -0.00000 -0.00000 -0.00000 -0.00000 2.06549 R4 2.06309 -0.00000 -0.00000 -0.00000 -0.00000 2.06308 R5 2.06410 -0.00000 -0.00000 -0.00000 -0.00000 2.06410 R6 2.06549 -0.00000 -0.00000 -0.00000 -0.00000 2.06549 R7 2.06308 -0.00000 -0.00000 -0.00000 -0.00000 2.06308 A1 1.94626 -0.00001 0.00000 -0.00002 -0.00002 1.94624 A2 1.85636 0.00083 0.00000 0.00001 0.00001 1.85636 A3 1.89199 -0.00078 -0.00000 0.00000 0.00000 1.89199 A4 1.93596 0.00043 0.00000 -0.00000 0.00000 1.93596 A5 1.95521 -0.00043 -0.00000 0.00000 0.00000 1.95521 A6 1.87375 0.00001 -0.00000 0.00001 0.00001 1.87376 A7 1.94626 -0.00001 0.00000 -0.00002 -0.00002 1.94624 A8 1.93596 0.00043 0.00000 -0.00000 0.00000 1.93596 A9 1.95521 -0.00043 -0.00000 0.00000 0.00000 1.95521 A10 1.85636 0.00083 0.00000 0.00001 0.00001 1.85637 A11 1.89200 -0.00078 -0.00000 0.00000 0.00000 1.89200 A12 1.87375 0.00001 -0.00000 0.00001 0.00001 1.87376 D1 -2.72272 -0.00242 0.00000 0.00000 0.00000 -2.72272 D2 -0.65712 -0.00110 0.00000 -0.00001 -0.00000 -0.65712 D3 1.43635 -0.00109 0.00000 0.00001 0.00002 1.43637 D4 -0.65712 -0.00110 0.00000 -0.00001 -0.00000 -0.65712 D5 1.40848 0.00021 0.00001 -0.00002 -0.00001 1.40847 D6 -2.78124 0.00023 0.00001 0.00000 0.00001 -2.78123 D7 1.43636 -0.00109 0.00000 0.00001 0.00002 1.43637 D8 -2.78123 0.00023 0.00001 0.00000 0.00001 -2.78122 D9 -0.68776 0.00025 0.00001 0.00002 0.00003 -0.68773 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000029 0.001800 YES RMS Displacement 0.000010 0.001200 YES Predicted change in Energy=-7.467540D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0923 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5329 -DE/DX = 0.0 ! ! R3 R(2,5) 1.093 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0917 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0923 -DE/DX = 0.0 ! ! R6 R(3,7) 1.093 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0917 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.5125 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.3614 -DE/DX = 0.0008 ! ! A3 A(1,2,6) 108.403 -DE/DX = -0.0008 ! ! A4 A(3,2,5) 110.9226 -DE/DX = 0.0004 ! ! A5 A(3,2,6) 112.0255 -DE/DX = -0.0004 ! ! A6 A(5,2,6) 107.3577 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.5127 -DE/DX = 0.0 ! ! A8 A(2,3,7) 110.9222 -DE/DX = 0.0004 ! ! A9 A(2,3,8) 112.0251 -DE/DX = -0.0004 ! ! A10 A(4,3,7) 106.3614 -DE/DX = 0.0008 ! ! A11 A(4,3,8) 108.4034 -DE/DX = -0.0008 ! ! A12 A(7,3,8) 107.3579 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -156.0002 -DE/DX = -0.0024 ! ! D2 D(1,2,3,7) -37.6503 -DE/DX = -0.0011 ! ! D3 D(1,2,3,8) 82.2969 -DE/DX = -0.0011 ! ! D4 D(5,2,3,4) -37.6502 -DE/DX = -0.0011 ! ! D5 D(5,2,3,7) 80.6997 -DE/DX = 0.0002 ! ! D6 D(5,2,3,8) -159.3531 -DE/DX = 0.0002 ! ! D7 D(6,2,3,4) 82.2973 -DE/DX = -0.0011 ! ! D8 D(6,2,3,7) -159.3528 -DE/DX = 0.0002 ! ! D9 D(6,2,3,8) -39.4057 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00085149 RMS(Int)= 0.00126545 Iteration 2 RMS(Cart)= 0.00000106 RMS(Int)= 0.00126545 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126545 Iteration 1 RMS(Cart)= 0.00050080 RMS(Int)= 0.00074434 Iteration 2 RMS(Cart)= 0.00029463 RMS(Int)= 0.00082959 Iteration 3 RMS(Cart)= 0.00017334 RMS(Int)= 0.00094476 Iteration 4 RMS(Cart)= 0.00010198 RMS(Int)= 0.00102771 Iteration 5 RMS(Cart)= 0.00006000 RMS(Int)= 0.00108050 Iteration 6 RMS(Cart)= 0.00003530 RMS(Int)= 0.00111273 Iteration 7 RMS(Cart)= 0.00002077 RMS(Int)= 0.00113205 Iteration 8 RMS(Cart)= 0.00001222 RMS(Int)= 0.00114354 Iteration 9 RMS(Cart)= 0.00000719 RMS(Int)= 0.00115034 Iteration 10 RMS(Cart)= 0.00000423 RMS(Int)= 0.00115436 Iteration 11 RMS(Cart)= 0.00000249 RMS(Int)= 0.00115672 Iteration 12 RMS(Cart)= 0.00000146 RMS(Int)= 0.00115812 Iteration 13 RMS(Cart)= 0.00000086 RMS(Int)= 0.00115894 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.441324 -0.995814 1.135918 2 6 0 0.008453 -0.001822 1.083514 3 6 0 1.431847 0.001824 1.652493 4 1 0 1.721569 0.995815 2.000502 5 1 0 -0.643026 0.658355 1.661801 6 1 0 -0.020550 0.338599 0.046613 7 1 0 1.505181 -0.658355 2.520514 8 1 0 2.167612 -0.338601 0.921297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092276 0.000000 3 C 2.184240 1.532906 0.000000 4 H 3.064670 2.184242 1.092276 0.000000 5 H 1.747430 1.093011 2.176285 2.412449 0.000000 6 H 1.773215 1.091738 2.191284 2.698998 1.760270 7 H 2.412440 2.176281 1.093011 1.747431 2.661937 8 H 2.698988 2.191278 1.091736 1.773219 3.072776 6 7 8 6 H 0.000000 7 H 3.072777 0.000000 8 H 2.451881 1.760271 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.9048557 19.8720021 19.8412431 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1569265712 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.74D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000565 -0.000226 -0.001414 Rot= 1.000000 0.000019 -0.000000 -0.000047 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8569399949 A.U. after 6 cycles NFock= 6 Conv=0.29D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001228779 -0.000714270 -0.003086461 2 6 -0.001274557 0.001092396 0.003133849 3 6 -0.001236847 -0.001092390 0.003148781 4 1 0.001237551 0.000714278 -0.003083341 5 1 -0.000001474 0.000172005 -0.000071011 6 1 0.000015698 -0.000167590 0.000011480 7 1 0.000050242 -0.000171921 -0.000050520 8 1 -0.000019392 0.000167491 -0.000002776 ------------------------------------------------------------------- Cartesian Forces: Max 0.003148781 RMS 0.001421530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002710358 RMS 0.000800366 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 410 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01277 0.05221 0.05342 0.05458 0.15970 Eigenvalues --- 0.16000 0.16000 0.16000 0.16064 0.16540 Eigenvalues --- 0.28276 0.34632 0.34636 0.34636 0.34636 Eigenvalues --- 0.34639 0.354511000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.68201426D-06 EMin= 1.27664912D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00314498 RMS(Int)= 0.00000791 Iteration 2 RMS(Cart)= 0.00000716 RMS(Int)= 0.00000155 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000155 Iteration 1 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06410 -0.00000 0.00000 -0.00003 -0.00003 2.06407 R2 2.89677 0.00003 0.00000 0.00030 0.00030 2.89708 R3 2.06549 0.00007 0.00000 -0.00001 -0.00001 2.06548 R4 2.06309 -0.00006 0.00000 -0.00004 -0.00004 2.06305 R5 2.06410 -0.00000 0.00000 -0.00003 -0.00003 2.06407 R6 2.06549 0.00007 0.00000 -0.00001 -0.00001 2.06548 R7 2.06308 -0.00006 0.00000 -0.00004 -0.00004 2.06305 A1 1.94628 -0.00000 0.00000 0.00009 0.00008 1.94636 A2 1.85337 0.00096 0.00000 0.00271 0.00271 1.85608 A3 1.89482 -0.00092 0.00000 -0.00274 -0.00274 1.89208 A4 1.93440 0.00051 0.00000 0.00157 0.00157 1.93597 A5 1.95677 -0.00050 0.00000 -0.00139 -0.00139 1.95538 A6 1.87374 -0.00000 0.00000 -0.00010 -0.00010 1.87364 A7 1.94628 -0.00000 0.00000 0.00009 0.00008 1.94636 A8 1.93439 0.00051 0.00000 0.00157 0.00157 1.93596 A9 1.95676 -0.00050 0.00000 -0.00139 -0.00139 1.95537 A10 1.85337 0.00096 0.00000 0.00271 0.00271 1.85608 A11 1.89483 -0.00092 0.00000 -0.00274 -0.00274 1.89209 A12 1.87374 -0.00000 0.00000 -0.00010 -0.00010 1.87364 D1 -2.71399 -0.00271 0.00000 0.00000 0.00000 -2.71399 D2 -0.65315 -0.00117 0.00000 0.00447 0.00447 -0.64868 D3 1.44029 -0.00116 0.00000 0.00449 0.00449 1.44477 D4 -0.65315 -0.00117 0.00000 0.00447 0.00447 -0.64868 D5 1.40769 0.00036 0.00000 0.00894 0.00894 1.41664 D6 -2.78206 0.00037 0.00000 0.00896 0.00896 -2.77310 D7 1.44029 -0.00116 0.00000 0.00449 0.00449 1.44478 D8 -2.78205 0.00037 0.00000 0.00896 0.00896 -2.77310 D9 -0.68862 0.00038 0.00000 0.00897 0.00897 -0.67965 Item Value Threshold Converged? Maximum Force 0.000124 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.007110 0.001800 NO RMS Displacement 0.003145 0.001200 NO Predicted change in Energy=-2.827922D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.442231 -0.995447 1.137022 2 6 0 0.007869 -0.001611 1.084757 3 6 0 1.431413 0.001613 1.653796 4 1 0 1.721465 0.995448 2.001926 5 1 0 -0.643659 0.661744 1.659328 6 1 0 -0.018968 0.334837 0.046522 7 1 0 1.507344 -0.661743 2.519159 8 1 0 2.166528 -0.334839 0.920140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092260 0.000000 3 C 2.184428 1.533066 0.000000 4 H 3.064849 2.184430 1.092260 0.000000 5 H 1.749188 1.093005 2.177551 2.412995 0.000000 6 H 1.771439 1.091718 2.190427 2.699837 1.760185 7 H 2.412986 2.177546 1.093005 1.749189 2.667910 8 H 2.699826 2.190422 1.091717 1.771442 3.071926 6 7 8 6 H 0.000000 7 H 3.071926 0.000000 8 H 2.447052 1.760185 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.9102990 19.8660462 19.8394194 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1548973616 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.74D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000534 0.000196 0.001336 Rot= 1.000000 -0.000016 0.000000 0.000041 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8569428294 A.U. after 6 cycles NFock= 6 Conv=0.41D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001124198 -0.000656562 -0.002802389 2 6 -0.001127127 0.001002818 0.002801822 3 6 -0.001114758 -0.001002822 0.002806605 4 1 0.001117495 0.000656589 -0.002805450 5 1 0.000000828 0.000000101 0.000000657 6 1 0.000000692 -0.000001183 -0.000000170 7 1 -0.000000834 -0.000000022 -0.000000198 8 1 -0.000000494 0.000001082 -0.000000878 ------------------------------------------------------------------- Cartesian Forces: Max 0.002806605 RMS 0.001280468 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002442794 RMS 0.000719504 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 410 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.83D-06 DEPred=-2.83D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.10D-02 DXNew= 5.0454D-01 6.2904D-02 Trust test= 1.00D+00 RLast= 2.10D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01273 0.05236 0.05342 0.05443 0.15970 Eigenvalues --- 0.16000 0.16000 0.16000 0.16064 0.16540 Eigenvalues --- 0.28276 0.34632 0.34636 0.34636 0.34636 Eigenvalues --- 0.34639 0.354521000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.27349576D-02 Quartic linear search produced a step of 0.00095. Iteration 1 RMS(Cart)= 0.00001046 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06407 -0.00000 -0.00000 -0.00000 -0.00000 2.06407 R2 2.89708 0.00000 0.00000 0.00000 0.00000 2.89708 R3 2.06548 -0.00000 -0.00000 -0.00000 -0.00000 2.06548 R4 2.06305 -0.00000 -0.00000 -0.00000 -0.00000 2.06305 R5 2.06407 -0.00000 -0.00000 -0.00000 -0.00000 2.06407 R6 2.06548 -0.00000 -0.00000 -0.00000 -0.00000 2.06548 R7 2.06305 -0.00000 -0.00000 -0.00000 -0.00000 2.06305 A1 1.94636 -0.00001 0.00000 -0.00003 -0.00002 1.94633 A2 1.85608 0.00084 0.00000 0.00001 0.00001 1.85609 A3 1.89208 -0.00079 -0.00000 0.00000 0.00000 1.89209 A4 1.93597 0.00044 0.00000 -0.00000 0.00000 1.93597 A5 1.95538 -0.00044 -0.00000 0.00000 0.00000 1.95538 A6 1.87364 0.00001 -0.00000 0.00001 0.00001 1.87365 A7 1.94636 -0.00001 0.00000 -0.00003 -0.00002 1.94634 A8 1.93596 0.00044 0.00000 -0.00000 0.00000 1.93596 A9 1.95537 -0.00044 -0.00000 0.00000 0.00000 1.95537 A10 1.85608 0.00084 0.00000 0.00001 0.00001 1.85609 A11 1.89209 -0.00079 -0.00000 0.00000 0.00000 1.89209 A12 1.87364 0.00001 -0.00000 0.00001 0.00001 1.87366 D1 -2.71399 -0.00244 0.00000 0.00000 0.00000 -2.71399 D2 -0.64868 -0.00111 0.00000 -0.00001 -0.00000 -0.64868 D3 1.44477 -0.00110 0.00000 0.00001 0.00002 1.44479 D4 -0.64868 -0.00111 0.00000 -0.00001 -0.00000 -0.64868 D5 1.41664 0.00022 0.00001 -0.00002 -0.00001 1.41663 D6 -2.77310 0.00023 0.00001 0.00000 0.00001 -2.77309 D7 1.44478 -0.00110 0.00000 0.00001 0.00002 1.44479 D8 -2.77310 0.00023 0.00001 0.00000 0.00001 -2.77308 D9 -0.67965 0.00025 0.00001 0.00002 0.00003 -0.67962 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000029 0.001800 YES RMS Displacement 0.000011 0.001200 YES Predicted change in Energy=-7.540190D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0923 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5331 -DE/DX = 0.0 ! ! R3 R(2,5) 1.093 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0917 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0923 -DE/DX = 0.0 ! ! R6 R(3,7) 1.093 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0917 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.5181 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.3455 -DE/DX = 0.0008 ! ! A3 A(1,2,6) 108.4083 -DE/DX = -0.0008 ! ! A4 A(3,2,5) 110.9227 -DE/DX = 0.0004 ! ! A5 A(3,2,6) 112.0349 -DE/DX = -0.0004 ! ! A6 A(5,2,6) 107.3516 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.5183 -DE/DX = 0.0 ! ! A8 A(2,3,7) 110.9223 -DE/DX = 0.0004 ! ! A9 A(2,3,8) 112.0345 -DE/DX = -0.0004 ! ! A10 A(4,3,7) 106.3456 -DE/DX = 0.0008 ! ! A11 A(4,3,8) 108.4087 -DE/DX = -0.0008 ! ! A12 A(7,3,8) 107.3518 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -155.5002 -DE/DX = -0.0024 ! ! D2 D(1,2,3,7) -37.1665 -DE/DX = -0.0011 ! ! D3 D(1,2,3,8) 82.7793 -DE/DX = -0.0011 ! ! D4 D(5,2,3,4) -37.1664 -DE/DX = -0.0011 ! ! D5 D(5,2,3,7) 81.1673 -DE/DX = 0.0002 ! ! D6 D(5,2,3,8) -158.887 -DE/DX = 0.0002 ! ! D7 D(6,2,3,4) 82.7796 -DE/DX = -0.0011 ! ! D8 D(6,2,3,7) -158.8867 -DE/DX = 0.0002 ! ! D9 D(6,2,3,8) -38.9409 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00085122 RMS(Int)= 0.00126542 Iteration 2 RMS(Cart)= 0.00000106 RMS(Int)= 0.00126542 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126542 Iteration 1 RMS(Cart)= 0.00050061 RMS(Int)= 0.00074428 Iteration 2 RMS(Cart)= 0.00029450 RMS(Int)= 0.00082953 Iteration 3 RMS(Cart)= 0.00017325 RMS(Int)= 0.00094468 Iteration 4 RMS(Cart)= 0.00010192 RMS(Int)= 0.00102762 Iteration 5 RMS(Cart)= 0.00005996 RMS(Int)= 0.00108040 Iteration 6 RMS(Cart)= 0.00003528 RMS(Int)= 0.00111262 Iteration 7 RMS(Cart)= 0.00002075 RMS(Int)= 0.00113193 Iteration 8 RMS(Cart)= 0.00001221 RMS(Int)= 0.00114342 Iteration 9 RMS(Cart)= 0.00000718 RMS(Int)= 0.00115022 Iteration 10 RMS(Cart)= 0.00000423 RMS(Int)= 0.00115423 Iteration 11 RMS(Cart)= 0.00000249 RMS(Int)= 0.00115659 Iteration 12 RMS(Cart)= 0.00000146 RMS(Int)= 0.00115799 Iteration 13 RMS(Cart)= 0.00000086 RMS(Int)= 0.00115881 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.443018 -0.994868 1.139808 2 6 0 0.008407 -0.001858 1.083411 3 6 0 1.431951 0.001861 1.652451 4 1 0 1.720115 0.994869 2.004487 5 1 0 -0.642102 0.661468 1.659168 6 1 0 -0.020268 0.334650 0.045245 7 1 0 1.506326 -0.661468 2.517970 8 1 0 2.168350 -0.334652 0.920111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092261 0.000000 3 C 2.184440 1.533067 0.000000 4 H 3.063637 2.184442 1.092261 0.000000 5 H 1.747232 1.093005 2.176424 2.410492 0.000000 6 H 1.773246 1.091718 2.191528 2.702490 1.760181 7 H 2.410483 2.176420 1.093005 1.747232 2.665228 8 H 2.702480 2.191523 1.091717 1.773249 3.071987 6 7 8 6 H 0.000000 7 H 3.071987 0.000000 8 H 2.450184 1.760181 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.9125520 19.8685470 19.8369013 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1550461871 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.74D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000565 -0.000230 -0.001413 Rot= 1.000000 0.000019 -0.000000 -0.000048 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8568879584 A.U. after 6 cycles NFock= 6 Conv=0.29D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001239260 -0.000735601 -0.003112527 2 6 -0.001285419 0.001125388 0.003160153 3 6 -0.001247113 -0.001125381 0.003175321 4 1 0.001247932 0.000735610 -0.003109456 5 1 -0.000001366 0.000171935 -0.000071994 6 1 0.000015587 -0.000167587 0.000012086 7 1 0.000050849 -0.000171852 -0.000051312 8 1 -0.000019731 0.000167487 -0.000002271 ------------------------------------------------------------------- Cartesian Forces: Max 0.003175321 RMS 0.001435678 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002735849 RMS 0.000807832 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 411 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01273 0.05219 0.05342 0.05458 0.15969 Eigenvalues --- 0.16000 0.16000 0.16000 0.16064 0.16540 Eigenvalues --- 0.28276 0.34632 0.34636 0.34636 0.34636 Eigenvalues --- 0.34639 0.354521000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.71423047D-06 EMin= 1.27327272D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00315760 RMS(Int)= 0.00000797 Iteration 2 RMS(Cart)= 0.00000722 RMS(Int)= 0.00000156 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000156 Iteration 1 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06407 -0.00000 0.00000 -0.00003 -0.00003 2.06404 R2 2.89708 0.00003 0.00000 0.00031 0.00031 2.89738 R3 2.06548 0.00007 0.00000 -0.00001 -0.00001 2.06547 R4 2.06305 -0.00006 0.00000 -0.00004 -0.00004 2.06301 R5 2.06407 -0.00000 0.00000 -0.00003 -0.00003 2.06404 R6 2.06548 0.00007 0.00000 -0.00001 -0.00001 2.06547 R7 2.06305 -0.00006 0.00000 -0.00004 -0.00004 2.06301 A1 1.94637 -0.00000 0.00000 0.00009 0.00008 1.94646 A2 1.85309 0.00097 0.00000 0.00272 0.00272 1.85581 A3 1.89491 -0.00092 0.00000 -0.00275 -0.00275 1.89216 A4 1.93440 0.00051 0.00000 0.00158 0.00158 1.93598 A5 1.95693 -0.00050 0.00000 -0.00140 -0.00140 1.95554 A6 1.87363 -0.00000 0.00000 -0.00010 -0.00010 1.87353 A7 1.94638 -0.00000 0.00000 0.00009 0.00008 1.94646 A8 1.93439 0.00051 0.00000 0.00158 0.00158 1.93597 A9 1.95693 -0.00050 0.00000 -0.00140 -0.00140 1.95553 A10 1.85310 0.00097 0.00000 0.00272 0.00272 1.85581 A11 1.89492 -0.00092 0.00000 -0.00275 -0.00275 1.89217 A12 1.87364 -0.00000 0.00000 -0.00010 -0.00010 1.87353 D1 -2.70527 -0.00274 0.00000 0.00000 0.00000 -2.70526 D2 -0.64471 -0.00119 0.00000 0.00449 0.00449 -0.64022 D3 1.44870 -0.00117 0.00000 0.00451 0.00451 1.45321 D4 -0.64470 -0.00119 0.00000 0.00449 0.00449 -0.64021 D5 1.41585 0.00037 0.00000 0.00898 0.00898 1.42483 D6 -2.77392 0.00038 0.00000 0.00899 0.00899 -2.76493 D7 1.44871 -0.00117 0.00000 0.00450 0.00450 1.45322 D8 -2.77392 0.00038 0.00000 0.00899 0.00899 -2.76492 D9 -0.68050 0.00039 0.00000 0.00901 0.00901 -0.67150 Item Value Threshold Converged? Maximum Force 0.000124 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.007141 0.001800 NO RMS Displacement 0.003157 0.001200 NO Predicted change in Energy=-2.843907D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.443934 -0.994492 1.140913 2 6 0 0.007821 -0.001642 1.084659 3 6 0 1.431516 0.001644 1.653758 4 1 0 1.720017 0.994493 2.005920 5 1 0 -0.642730 0.664863 1.656673 6 1 0 -0.018685 0.330871 0.045168 7 1 0 1.508501 -0.664862 2.516596 8 1 0 2.167256 -0.330873 0.918964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092245 0.000000 3 C 2.184631 1.533230 0.000000 4 H 3.063818 2.184633 1.092245 0.000000 5 H 1.748996 1.092999 2.177697 2.411058 0.000000 6 H 1.771463 1.091699 2.190670 2.703336 1.760094 7 H 2.411050 2.177693 1.092999 1.748996 2.671222 8 H 2.703326 2.190664 1.091698 1.771466 3.071112 6 7 8 6 H 0.000000 7 H 3.071113 0.000000 8 H 2.445355 1.760095 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.9180684 19.8624899 19.8350767 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1529903557 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.74D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000536 0.000202 0.001341 Rot= 1.000000 -0.000017 0.000000 0.000042 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8568908090 A.U. after 6 cycles NFock= 6 Conv=0.41D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001134174 -0.000676297 -0.002827074 2 6 -0.001137138 0.001032934 0.002826500 3 6 -0.001124515 -0.001032937 0.002831380 4 1 0.001127288 0.000676324 -0.002830216 5 1 0.000000844 0.000000106 0.000000679 6 1 0.000000700 -0.000001202 -0.000000174 7 1 -0.000000852 -0.000000028 -0.000000198 8 1 -0.000000500 0.000001100 -0.000000896 ------------------------------------------------------------------- Cartesian Forces: Max 0.002831380 RMS 0.001293763 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002466747 RMS 0.000726533 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 411 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.85D-06 DEPred=-2.84D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.11D-02 DXNew= 5.0454D-01 6.3166D-02 Trust test= 1.00D+00 RLast= 2.11D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01270 0.05235 0.05341 0.05442 0.15970 Eigenvalues --- 0.16000 0.16000 0.16000 0.16064 0.16540 Eigenvalues --- 0.28275 0.34632 0.34636 0.34636 0.34636 Eigenvalues --- 0.34639 0.354531000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.27009502D-02 Quartic linear search produced a step of 0.00097. Iteration 1 RMS(Cart)= 0.00001065 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06404 -0.00000 -0.00000 0.00000 -0.00000 2.06404 R2 2.89738 0.00000 0.00000 0.00000 0.00000 2.89739 R3 2.06547 -0.00000 -0.00000 -0.00000 -0.00000 2.06547 R4 2.06301 -0.00000 -0.00000 -0.00000 -0.00000 2.06301 R5 2.06404 -0.00000 -0.00000 0.00000 -0.00000 2.06404 R6 2.06547 -0.00000 -0.00000 -0.00000 -0.00000 2.06547 R7 2.06301 -0.00000 -0.00000 -0.00000 -0.00000 2.06301 A1 1.94646 -0.00001 0.00000 -0.00003 -0.00003 1.94643 A2 1.85581 0.00085 0.00000 0.00001 0.00001 1.85582 A3 1.89216 -0.00080 -0.00000 0.00000 0.00000 1.89217 A4 1.93598 0.00044 0.00000 -0.00000 -0.00000 1.93598 A5 1.95554 -0.00044 -0.00000 0.00000 0.00000 1.95554 A6 1.87353 0.00001 -0.00000 0.00002 0.00002 1.87355 A7 1.94646 -0.00001 0.00000 -0.00003 -0.00003 1.94643 A8 1.93597 0.00044 0.00000 -0.00000 -0.00000 1.93597 A9 1.95553 -0.00044 -0.00000 0.00000 0.00000 1.95553 A10 1.85581 0.00085 0.00000 0.00001 0.00001 1.85582 A11 1.89217 -0.00080 -0.00000 0.00000 0.00000 1.89217 A12 1.87353 0.00001 -0.00000 0.00002 0.00002 1.87355 D1 -2.70526 -0.00247 0.00000 0.00000 0.00000 -2.70526 D2 -0.64022 -0.00112 0.00000 -0.00001 -0.00000 -0.64022 D3 1.45321 -0.00111 0.00000 0.00001 0.00002 1.45323 D4 -0.64021 -0.00112 0.00000 -0.00001 -0.00000 -0.64022 D5 1.42483 0.00022 0.00001 -0.00002 -0.00001 1.42482 D6 -2.76493 0.00024 0.00001 0.00000 0.00001 -2.76492 D7 1.45322 -0.00111 0.00000 0.00001 0.00002 1.45323 D8 -2.76492 0.00024 0.00001 0.00000 0.00001 -2.76491 D9 -0.67150 0.00025 0.00001 0.00002 0.00003 -0.67147 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000030 0.001800 YES RMS Displacement 0.000011 0.001200 YES Predicted change in Energy=-7.607905D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0922 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5332 -DE/DX = 0.0 ! ! R3 R(2,5) 1.093 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0917 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0922 -DE/DX = 0.0 ! ! R6 R(3,7) 1.093 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0917 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.5237 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.3303 -DE/DX = 0.0008 ! ! A3 A(1,2,6) 108.413 -DE/DX = -0.0008 ! ! A4 A(3,2,5) 110.9232 -DE/DX = 0.0004 ! ! A5 A(3,2,6) 112.044 -DE/DX = -0.0004 ! ! A6 A(5,2,6) 107.3455 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.5239 -DE/DX = 0.0 ! ! A8 A(2,3,7) 110.9229 -DE/DX = 0.0004 ! ! A9 A(2,3,8) 112.0436 -DE/DX = -0.0004 ! ! A10 A(4,3,7) 106.3303 -DE/DX = 0.0008 ! ! A11 A(4,3,8) 108.4134 -DE/DX = -0.0008 ! ! A12 A(7,3,8) 107.3456 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -155.0002 -DE/DX = -0.0025 ! ! D2 D(1,2,3,7) -36.6817 -DE/DX = -0.0011 ! ! D3 D(1,2,3,8) 83.2628 -DE/DX = -0.0011 ! ! D4 D(5,2,3,4) -36.6816 -DE/DX = -0.0011 ! ! D5 D(5,2,3,7) 81.6369 -DE/DX = 0.0002 ! ! D6 D(5,2,3,8) -158.4186 -DE/DX = 0.0002 ! ! D7 D(6,2,3,4) 83.2631 -DE/DX = -0.0011 ! ! D8 D(6,2,3,7) -158.4184 -DE/DX = 0.0002 ! ! D9 D(6,2,3,8) -38.4739 -DE/DX = 0.0003 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00085094 RMS(Int)= 0.00126539 Iteration 2 RMS(Cart)= 0.00000106 RMS(Int)= 0.00126539 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126539 Iteration 1 RMS(Cart)= 0.00050042 RMS(Int)= 0.00074423 Iteration 2 RMS(Cart)= 0.00029438 RMS(Int)= 0.00082947 Iteration 3 RMS(Cart)= 0.00017317 RMS(Int)= 0.00094461 Iteration 4 RMS(Cart)= 0.00010187 RMS(Int)= 0.00102753 Iteration 5 RMS(Cart)= 0.00005993 RMS(Int)= 0.00108030 Iteration 6 RMS(Cart)= 0.00003525 RMS(Int)= 0.00111250 Iteration 7 RMS(Cart)= 0.00002074 RMS(Int)= 0.00113182 Iteration 8 RMS(Cart)= 0.00001220 RMS(Int)= 0.00114330 Iteration 9 RMS(Cart)= 0.00000718 RMS(Int)= 0.00115009 Iteration 10 RMS(Cart)= 0.00000422 RMS(Int)= 0.00115410 Iteration 11 RMS(Cart)= 0.00000248 RMS(Int)= 0.00115647 Iteration 12 RMS(Cart)= 0.00000146 RMS(Int)= 0.00115786 Iteration 13 RMS(Cart)= 0.00000086 RMS(Int)= 0.00115868 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.444715 -0.993901 1.143698 2 6 0 0.008358 -0.001894 1.083314 3 6 0 1.432053 0.001897 1.652414 4 1 0 1.718662 0.993902 2.008476 5 1 0 -0.641178 0.664583 1.656513 6 1 0 -0.019986 0.330679 0.043891 7 1 0 1.507487 -0.664582 2.515409 8 1 0 2.169079 -0.330682 0.918936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092245 0.000000 3 C 2.184643 1.533231 0.000000 4 H 3.062582 2.184645 1.092246 0.000000 5 H 1.747040 1.092998 2.176570 2.408563 0.000000 6 H 1.773269 1.091700 2.191771 2.705985 1.760091 7 H 2.408554 2.176566 1.092998 1.747040 2.668547 8 H 2.705975 2.191765 1.091698 1.773272 3.071175 6 7 8 6 H 0.000000 7 H 3.071175 0.000000 8 H 2.448490 1.760091 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.9203313 19.8650390 19.8325145 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1531412035 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.74D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000564 -0.000235 -0.001412 Rot= 1.000000 0.000020 -0.000000 -0.000049 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8568354341 A.U. after 6 cycles NFock= 6 Conv=0.30D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001249011 -0.000756772 -0.003136744 2 6 -0.001295536 0.001158160 0.003184619 3 6 -0.001256650 -0.001158153 0.003200015 4 1 0.001257568 0.000756781 -0.003133726 5 1 -0.000001259 0.000171859 -0.000072983 6 1 0.000015482 -0.000167586 0.000012694 7 1 0.000051460 -0.000171776 -0.000052108 8 1 -0.000020074 0.000167486 -0.000001767 ------------------------------------------------------------------- Cartesian Forces: Max 0.003200015 RMS 0.001449068 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002759833 RMS 0.000814854 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 412 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01270 0.05217 0.05341 0.05458 0.15969 Eigenvalues --- 0.16000 0.16000 0.16000 0.16064 0.16540 Eigenvalues --- 0.28275 0.34632 0.34636 0.34636 0.34636 Eigenvalues --- 0.34639 0.354531000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.74699434D-06 EMin= 1.26986985D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00317040 RMS(Int)= 0.00000804 Iteration 2 RMS(Cart)= 0.00000728 RMS(Int)= 0.00000158 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000158 Iteration 1 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06404 -0.00000 0.00000 -0.00003 -0.00003 2.06401 R2 2.89739 0.00003 0.00000 0.00031 0.00031 2.89770 R3 2.06547 0.00007 0.00000 -0.00001 -0.00001 2.06545 R4 2.06301 -0.00006 0.00000 -0.00004 -0.00004 2.06298 R5 2.06404 -0.00000 0.00000 -0.00003 -0.00003 2.06401 R6 2.06547 0.00007 0.00000 -0.00001 -0.00001 2.06545 R7 2.06301 -0.00006 0.00000 -0.00004 -0.00004 2.06297 A1 1.94647 -0.00000 0.00000 0.00009 0.00008 1.94655 A2 1.85283 0.00098 0.00000 0.00273 0.00273 1.85556 A3 1.89499 -0.00093 0.00000 -0.00276 -0.00276 1.89223 A4 1.93441 0.00052 0.00000 0.00159 0.00159 1.93599 A5 1.95709 -0.00051 0.00000 -0.00140 -0.00140 1.95569 A6 1.87353 -0.00000 0.00000 -0.00010 -0.00010 1.87342 A7 1.94647 -0.00000 0.00000 0.00009 0.00008 1.94656 A8 1.93440 0.00052 0.00000 0.00159 0.00159 1.93599 A9 1.95708 -0.00051 0.00000 -0.00140 -0.00140 1.95568 A10 1.85283 0.00098 0.00000 0.00273 0.00273 1.85556 A11 1.89500 -0.00093 0.00000 -0.00276 -0.00276 1.89224 A12 1.87353 -0.00000 0.00000 -0.00010 -0.00010 1.87343 D1 -2.69654 -0.00276 0.00000 0.00000 0.00000 -2.69654 D2 -0.63624 -0.00120 0.00000 0.00451 0.00451 -0.63174 D3 1.45714 -0.00119 0.00000 0.00452 0.00452 1.46167 D4 -0.63624 -0.00120 0.00000 0.00451 0.00451 -0.63173 D5 1.42405 0.00037 0.00000 0.00901 0.00902 1.43307 D6 -2.76575 0.00038 0.00000 0.00903 0.00903 -2.75672 D7 1.45715 -0.00119 0.00000 0.00452 0.00452 1.46167 D8 -2.76574 0.00038 0.00000 0.00903 0.00903 -2.75671 D9 -0.67235 0.00039 0.00000 0.00905 0.00905 -0.66331 Item Value Threshold Converged? Maximum Force 0.000125 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.007172 0.001800 NO RMS Displacement 0.003170 0.001200 NO Predicted change in Energy=-2.860173D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.445641 -0.993516 1.144805 2 6 0 0.007769 -0.001672 1.084566 3 6 0 1.431618 0.001674 1.653727 4 1 0 1.718571 0.993517 2.009916 5 1 0 -0.641800 0.667984 1.653996 6 1 0 -0.018402 0.326884 0.043829 7 1 0 1.509673 -0.667983 2.514015 8 1 0 2.167975 -0.326886 0.917799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092229 0.000000 3 C 2.184836 1.533396 0.000000 4 H 3.062766 2.184838 1.092229 0.000000 5 H 1.748810 1.092991 2.177850 2.409149 0.000000 6 H 1.771479 1.091681 2.190911 2.706838 1.760003 7 H 2.409141 2.177846 1.092991 1.748811 2.674561 8 H 2.706828 2.190905 1.091679 1.771482 3.070275 6 7 8 6 H 0.000000 7 H 3.070276 0.000000 8 H 2.443662 1.760004 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.9259177 19.8588824 19.8306912 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1510598290 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.74D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000538 0.000207 0.001346 Rot= 1.000000 -0.000017 0.000000 0.000043 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8568383011 A.U. after 6 cycles NFock= 6 Conv=0.42D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001143405 -0.000695848 -0.002849896 2 6 -0.001146402 0.001062770 0.002849314 3 6 -0.001133529 -0.001062773 0.002854290 4 1 0.001136336 0.000695876 -0.002853117 5 1 0.000000859 0.000000111 0.000000699 6 1 0.000000708 -0.000001220 -0.000000178 7 1 -0.000000872 -0.000000034 -0.000000198 8 1 -0.000000506 0.000001119 -0.000000914 ------------------------------------------------------------------- Cartesian Forces: Max 0.002854290 RMS 0.001306282 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002489167 RMS 0.000733110 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 412 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.87D-06 DEPred=-2.86D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.11D-02 DXNew= 5.0454D-01 6.3432D-02 Trust test= 1.00D+00 RLast= 2.11D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01267 0.05233 0.05340 0.05442 0.15970 Eigenvalues --- 0.16000 0.16000 0.16000 0.16064 0.16540 Eigenvalues --- 0.28275 0.34632 0.34636 0.34636 0.34636 Eigenvalues --- 0.34639 0.354541000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.26666991D-02 Quartic linear search produced a step of 0.00099. Iteration 1 RMS(Cart)= 0.00001084 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06401 0.00000 -0.00000 0.00000 -0.00000 2.06401 R2 2.89770 0.00000 0.00000 0.00000 0.00000 2.89770 R3 2.06545 -0.00000 -0.00000 -0.00000 -0.00000 2.06545 R4 2.06298 -0.00000 -0.00000 -0.00000 -0.00000 2.06298 R5 2.06401 0.00000 -0.00000 0.00000 -0.00000 2.06401 R6 2.06545 -0.00000 -0.00000 -0.00000 -0.00000 2.06545 R7 2.06297 -0.00000 -0.00000 -0.00000 -0.00000 2.06297 A1 1.94655 -0.00001 0.00000 -0.00003 -0.00003 1.94653 A2 1.85556 0.00085 0.00000 0.00001 0.00001 1.85557 A3 1.89223 -0.00081 -0.00000 0.00000 0.00000 1.89224 A4 1.93599 0.00045 0.00000 -0.00000 -0.00000 1.93599 A5 1.95569 -0.00044 -0.00000 0.00000 0.00000 1.95569 A6 1.87342 0.00001 -0.00000 0.00002 0.00002 1.87344 A7 1.94656 -0.00001 0.00000 -0.00003 -0.00003 1.94653 A8 1.93599 0.00045 0.00000 -0.00000 -0.00000 1.93599 A9 1.95568 -0.00044 -0.00000 0.00000 0.00000 1.95568 A10 1.85556 0.00085 0.00000 0.00001 0.00001 1.85557 A11 1.89224 -0.00081 -0.00000 0.00001 0.00000 1.89224 A12 1.87343 0.00001 -0.00000 0.00002 0.00002 1.87344 D1 -2.69654 -0.00249 0.00000 0.00000 0.00000 -2.69654 D2 -0.63174 -0.00113 0.00000 -0.00001 -0.00000 -0.63174 D3 1.46167 -0.00112 0.00000 0.00001 0.00002 1.46168 D4 -0.63173 -0.00113 0.00000 -0.00001 -0.00000 -0.63174 D5 1.43307 0.00022 0.00001 -0.00002 -0.00001 1.43306 D6 -2.75672 0.00024 0.00001 0.00000 0.00001 -2.75670 D7 1.46167 -0.00112 0.00000 0.00001 0.00002 1.46169 D8 -2.75671 0.00024 0.00001 0.00000 0.00001 -2.75670 D9 -0.66331 0.00025 0.00001 0.00002 0.00003 -0.66328 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000030 0.001800 YES RMS Displacement 0.000011 0.001200 YES Predicted change in Energy=-7.670615D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0922 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5334 -DE/DX = 0.0 ! ! R3 R(2,5) 1.093 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0917 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0922 -DE/DX = 0.0 ! ! R6 R(3,7) 1.093 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0917 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.5293 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.3156 -DE/DX = 0.0009 ! ! A3 A(1,2,6) 108.4169 -DE/DX = -0.0008 ! ! A4 A(3,2,5) 110.9242 -DE/DX = 0.0004 ! ! A5 A(3,2,6) 112.0527 -DE/DX = -0.0004 ! ! A6 A(5,2,6) 107.3393 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.5295 -DE/DX = 0.0 ! ! A8 A(2,3,7) 110.9239 -DE/DX = 0.0004 ! ! A9 A(2,3,8) 112.0523 -DE/DX = -0.0004 ! ! A10 A(4,3,7) 106.3156 -DE/DX = 0.0009 ! ! A11 A(4,3,8) 108.4173 -DE/DX = -0.0008 ! ! A12 A(7,3,8) 107.3394 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -154.5002 -DE/DX = -0.0025 ! ! D2 D(1,2,3,7) -36.1958 -DE/DX = -0.0011 ! ! D3 D(1,2,3,8) 83.7474 -DE/DX = -0.0011 ! ! D4 D(5,2,3,4) -36.1957 -DE/DX = -0.0011 ! ! D5 D(5,2,3,7) 82.1087 -DE/DX = 0.0002 ! ! D6 D(5,2,3,8) -157.9481 -DE/DX = 0.0002 ! ! D7 D(6,2,3,4) 83.7477 -DE/DX = -0.0011 ! ! D8 D(6,2,3,7) -157.9479 -DE/DX = 0.0002 ! ! D9 D(6,2,3,8) -38.0048 -DE/DX = 0.0003 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00085065 RMS(Int)= 0.00126536 Iteration 2 RMS(Cart)= 0.00000106 RMS(Int)= 0.00126536 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126536 Iteration 1 RMS(Cart)= 0.00050023 RMS(Int)= 0.00074417 Iteration 2 RMS(Cart)= 0.00029425 RMS(Int)= 0.00082941 Iteration 3 RMS(Cart)= 0.00017308 RMS(Int)= 0.00094453 Iteration 4 RMS(Cart)= 0.00010181 RMS(Int)= 0.00102744 Iteration 5 RMS(Cart)= 0.00005989 RMS(Int)= 0.00108020 Iteration 6 RMS(Cart)= 0.00003523 RMS(Int)= 0.00111239 Iteration 7 RMS(Cart)= 0.00002072 RMS(Int)= 0.00113170 Iteration 8 RMS(Cart)= 0.00001219 RMS(Int)= 0.00114318 Iteration 9 RMS(Cart)= 0.00000717 RMS(Int)= 0.00114997 Iteration 10 RMS(Cart)= 0.00000422 RMS(Int)= 0.00115398 Iteration 11 RMS(Cart)= 0.00000248 RMS(Int)= 0.00115634 Iteration 12 RMS(Cart)= 0.00000146 RMS(Int)= 0.00115773 Iteration 13 RMS(Cart)= 0.00000086 RMS(Int)= 0.00115855 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.446415 -0.992915 1.147589 2 6 0 0.008306 -0.001929 1.083222 3 6 0 1.432155 0.001932 1.652383 4 1 0 1.717212 0.992916 2.012467 5 1 0 -0.640253 0.667700 1.653834 6 1 0 -0.019704 0.326688 0.042553 7 1 0 1.508664 -0.667699 2.512831 8 1 0 2.169798 -0.326690 0.917772 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092230 0.000000 3 C 2.184848 1.533397 0.000000 4 H 3.061506 2.184850 1.092230 0.000000 5 H 1.746854 1.092991 2.176723 2.406662 0.000000 6 H 1.773285 1.091681 2.192012 2.709483 1.760000 7 H 2.406654 2.176719 1.092991 1.746854 2.671892 8 H 2.709473 2.192006 1.091679 1.773288 3.070339 6 7 8 6 H 0.000000 7 H 3.070340 0.000000 8 H 2.446799 1.760000 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.9281891 19.8614795 19.8280852 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1512126098 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.74D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000564 -0.000240 -0.001410 Rot= 1.000000 0.000020 -0.000000 -0.000050 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8567824548 A.U. after 6 cycles NFock= 6 Conv=0.30D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001258020 -0.000777750 -0.003159088 2 6 -0.001304897 0.001190665 0.003207221 3 6 -0.001265451 -0.001190657 0.003222838 4 1 0.001266448 0.000777760 -0.003156127 5 1 -0.000001152 0.000171777 -0.000073976 6 1 0.000015381 -0.000167586 0.000013304 7 1 0.000052072 -0.000171695 -0.000052907 8 1 -0.000020422 0.000167487 -0.000001264 ------------------------------------------------------------------- Cartesian Forces: Max 0.003222838 RMS 0.001461686 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002782283 RMS 0.000821426 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 413 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01266 0.05215 0.05340 0.05458 0.15969 Eigenvalues --- 0.16000 0.16000 0.16000 0.16064 0.16540 Eigenvalues --- 0.28275 0.34632 0.34636 0.34636 0.34636 Eigenvalues --- 0.34639 0.354541000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.78029561D-06 EMin= 1.26644274D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00318337 RMS(Int)= 0.00000811 Iteration 2 RMS(Cart)= 0.00000734 RMS(Int)= 0.00000159 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000159 Iteration 1 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06402 -0.00000 0.00000 -0.00003 -0.00003 2.06398 R2 2.89770 0.00003 0.00000 0.00031 0.00031 2.89801 R3 2.06545 0.00007 0.00000 -0.00001 -0.00001 2.06544 R4 2.06298 -0.00006 0.00000 -0.00004 -0.00004 2.06294 R5 2.06402 -0.00000 0.00000 -0.00003 -0.00003 2.06398 R6 2.06545 0.00007 0.00000 -0.00001 -0.00001 2.06544 R7 2.06297 -0.00006 0.00000 -0.00004 -0.00004 2.06294 A1 1.94657 -0.00000 0.00000 0.00009 0.00008 1.94665 A2 1.85257 0.00099 0.00000 0.00274 0.00274 1.85531 A3 1.89506 -0.00094 0.00000 -0.00277 -0.00277 1.89229 A4 1.93442 0.00052 0.00000 0.00159 0.00159 1.93602 A5 1.95724 -0.00051 0.00000 -0.00141 -0.00141 1.95584 A6 1.87342 -0.00000 0.00000 -0.00010 -0.00010 1.87331 A7 1.94657 -0.00000 0.00000 0.00009 0.00008 1.94666 A8 1.93442 0.00052 0.00000 0.00159 0.00159 1.93601 A9 1.95724 -0.00051 0.00000 -0.00141 -0.00141 1.95583 A10 1.85257 0.00099 0.00000 0.00274 0.00274 1.85531 A11 1.89507 -0.00094 0.00000 -0.00277 -0.00277 1.89230 A12 1.87342 -0.00000 0.00000 -0.00010 -0.00010 1.87332 D1 -2.68781 -0.00278 0.00000 0.00000 0.00000 -2.68781 D2 -0.62776 -0.00121 0.00000 0.00453 0.00453 -0.62324 D3 1.46560 -0.00120 0.00000 0.00454 0.00454 1.47014 D4 -0.62776 -0.00121 0.00000 0.00453 0.00453 -0.62323 D5 1.43229 0.00037 0.00000 0.00905 0.00905 1.44134 D6 -2.75753 0.00038 0.00000 0.00907 0.00907 -2.74847 D7 1.46561 -0.00120 0.00000 0.00454 0.00454 1.47015 D8 -2.75753 0.00038 0.00000 0.00907 0.00907 -2.74846 D9 -0.66417 0.00039 0.00000 0.00909 0.00909 -0.65508 Item Value Threshold Converged? Maximum Force 0.000125 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.007204 0.001800 NO RMS Displacement 0.003183 0.001200 NO Predicted change in Energy=-2.876718D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.447351 -0.992521 1.148697 2 6 0 0.007713 -0.001701 1.084478 3 6 0 1.431718 0.001704 1.653702 4 1 0 1.717126 0.992521 2.013914 5 1 0 -0.640870 0.671107 1.651294 6 1 0 -0.018120 0.322876 0.042505 7 1 0 1.510861 -0.671106 2.511417 8 1 0 2.168683 -0.322878 0.916645 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092214 0.000000 3 C 2.185043 1.533563 0.000000 4 H 3.061691 2.185045 1.092214 0.000000 5 H 1.748631 1.092983 2.178010 2.407270 0.000000 6 H 1.771488 1.091662 2.191150 2.710343 1.759911 7 H 2.407262 2.178006 1.092983 1.748631 2.677927 8 H 2.710333 2.191144 1.091661 1.771490 3.069414 6 7 8 6 H 0.000000 7 H 3.069415 0.000000 8 H 2.441972 1.759912 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.9338425 19.8552252 19.8262660 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1491068017 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.74D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000540 0.000212 0.001351 Rot= 1.000000 -0.000018 0.000000 0.000044 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8567853385 A.U. after 6 cycles NFock= 6 Conv=0.42D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001151879 -0.000715183 -0.002870829 2 6 -0.001154908 0.001092276 0.002870238 3 6 -0.001141789 -0.001092280 0.002875310 4 1 0.001144630 0.000715211 -0.002874127 5 1 0.000000873 0.000000116 0.000000719 6 1 0.000000717 -0.000001237 -0.000000183 7 1 -0.000000891 -0.000000040 -0.000000198 8 1 -0.000000511 0.000001136 -0.000000930 ------------------------------------------------------------------- Cartesian Forces: Max 0.002875310 RMS 0.001318010 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002510028 RMS 0.000739227 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 413 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.88D-06 DEPred=-2.88D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.12D-02 DXNew= 5.0454D-01 6.3701D-02 Trust test= 1.00D+00 RLast= 2.12D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01263 0.05231 0.05340 0.05442 0.15970 Eigenvalues --- 0.16000 0.16000 0.16000 0.16064 0.16540 Eigenvalues --- 0.28274 0.34632 0.34636 0.34636 0.34636 Eigenvalues --- 0.34639 0.354551000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.26322270D-02 Quartic linear search produced a step of 0.00101. Iteration 1 RMS(Cart)= 0.00001103 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06398 0.00000 -0.00000 0.00000 0.00000 2.06398 R2 2.89801 0.00000 0.00000 0.00000 0.00000 2.89802 R3 2.06544 -0.00000 -0.00000 -0.00000 -0.00000 2.06544 R4 2.06294 -0.00000 -0.00000 -0.00000 -0.00000 2.06294 R5 2.06398 0.00000 -0.00000 0.00000 0.00000 2.06398 R6 2.06544 -0.00000 -0.00000 -0.00000 -0.00000 2.06544 R7 2.06294 -0.00000 -0.00000 -0.00000 -0.00000 2.06294 A1 1.94665 -0.00001 0.00000 -0.00003 -0.00003 1.94663 A2 1.85531 0.00086 0.00000 0.00001 0.00001 1.85532 A3 1.89229 -0.00081 -0.00000 0.00001 0.00000 1.89229 A4 1.93602 0.00045 0.00000 -0.00000 -0.00000 1.93602 A5 1.95584 -0.00045 -0.00000 0.00000 0.00000 1.95584 A6 1.87331 0.00001 -0.00000 0.00002 0.00002 1.87333 A7 1.94666 -0.00001 0.00000 -0.00003 -0.00003 1.94663 A8 1.93601 0.00045 0.00000 -0.00000 -0.00000 1.93601 A9 1.95583 -0.00045 -0.00000 0.00000 0.00000 1.95583 A10 1.85531 0.00086 0.00000 0.00001 0.00001 1.85532 A11 1.89230 -0.00081 -0.00000 0.00001 0.00000 1.89230 A12 1.87332 0.00001 -0.00000 0.00002 0.00002 1.87333 D1 -2.68781 -0.00251 0.00000 0.00000 0.00000 -2.68781 D2 -0.62324 -0.00114 0.00000 -0.00001 -0.00000 -0.62324 D3 1.47014 -0.00113 0.00000 0.00001 0.00002 1.47016 D4 -0.62323 -0.00114 0.00000 -0.00001 -0.00000 -0.62324 D5 1.44134 0.00022 0.00001 -0.00002 -0.00001 1.44133 D6 -2.74847 0.00024 0.00001 0.00000 0.00001 -2.74845 D7 1.47015 -0.00113 0.00000 0.00001 0.00002 1.47017 D8 -2.74846 0.00024 0.00001 0.00000 0.00001 -2.74845 D9 -0.65508 0.00026 0.00001 0.00002 0.00003 -0.65505 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000031 0.001800 YES RMS Displacement 0.000011 0.001200 YES Predicted change in Energy=-7.728253D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0922 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5336 -DE/DX = 0.0 ! ! R3 R(2,5) 1.093 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0917 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0922 -DE/DX = 0.0 ! ! R6 R(3,7) 1.093 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0917 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.535 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.3016 -DE/DX = 0.0009 ! ! A3 A(1,2,6) 108.4202 -DE/DX = -0.0008 ! ! A4 A(3,2,5) 110.9256 -DE/DX = 0.0005 ! ! A5 A(3,2,6) 112.0611 -DE/DX = -0.0004 ! ! A6 A(5,2,6) 107.333 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.5352 -DE/DX = 0.0 ! ! A8 A(2,3,7) 110.9253 -DE/DX = 0.0005 ! ! A9 A(2,3,8) 112.0608 -DE/DX = -0.0004 ! ! A10 A(4,3,7) 106.3016 -DE/DX = 0.0009 ! ! A11 A(4,3,8) 108.4205 -DE/DX = -0.0008 ! ! A12 A(7,3,8) 107.3332 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -154.0002 -DE/DX = -0.0025 ! ! D2 D(1,2,3,7) -35.7088 -DE/DX = -0.0011 ! ! D3 D(1,2,3,8) 84.2331 -DE/DX = -0.0011 ! ! D4 D(5,2,3,4) -35.7087 -DE/DX = -0.0011 ! ! D5 D(5,2,3,7) 82.5827 -DE/DX = 0.0002 ! ! D6 D(5,2,3,8) -157.4754 -DE/DX = 0.0002 ! ! D7 D(6,2,3,4) 84.2334 -DE/DX = -0.0011 ! ! D8 D(6,2,3,7) -157.4752 -DE/DX = 0.0002 ! ! D9 D(6,2,3,8) -37.5334 -DE/DX = 0.0003 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00085036 RMS(Int)= 0.00126532 Iteration 2 RMS(Cart)= 0.00000106 RMS(Int)= 0.00126532 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126532 Iteration 1 RMS(Cart)= 0.00050003 RMS(Int)= 0.00074411 Iteration 2 RMS(Cart)= 0.00029411 RMS(Int)= 0.00082934 Iteration 3 RMS(Cart)= 0.00017300 RMS(Int)= 0.00094446 Iteration 4 RMS(Cart)= 0.00010176 RMS(Int)= 0.00102735 Iteration 5 RMS(Cart)= 0.00005985 RMS(Int)= 0.00108009 Iteration 6 RMS(Cart)= 0.00003521 RMS(Int)= 0.00111228 Iteration 7 RMS(Cart)= 0.00002071 RMS(Int)= 0.00113158 Iteration 8 RMS(Cart)= 0.00001218 RMS(Int)= 0.00114305 Iteration 9 RMS(Cart)= 0.00000717 RMS(Int)= 0.00114984 Iteration 10 RMS(Cart)= 0.00000421 RMS(Int)= 0.00115385 Iteration 11 RMS(Cart)= 0.00000248 RMS(Int)= 0.00115621 Iteration 12 RMS(Cart)= 0.00000146 RMS(Int)= 0.00115760 Iteration 13 RMS(Cart)= 0.00000086 RMS(Int)= 0.00115842 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.448118 -0.991908 1.151481 2 6 0 0.008250 -0.001964 1.083136 3 6 0 1.432254 0.001966 1.652359 4 1 0 1.715763 0.991908 2.016460 5 1 0 -0.639328 0.670818 1.651132 6 1 0 -0.019422 0.322674 0.041229 7 1 0 1.509856 -0.670817 2.510236 8 1 0 2.170506 -0.322677 0.916619 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092214 0.000000 3 C 2.185055 1.533564 0.000000 4 H 3.060408 2.185057 1.092214 0.000000 5 H 1.746674 1.092983 2.176883 2.404791 0.000000 6 H 1.773293 1.091662 2.192250 2.712983 1.759908 7 H 2.404783 2.176879 1.092983 1.746674 2.675265 8 H 2.712973 2.192245 1.091661 1.773295 3.069480 6 7 8 6 H 0.000000 7 H 3.069481 0.000000 8 H 2.445112 1.759908 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.9361207 19.8578700 19.8236165 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1492614249 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.74D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000563 -0.000244 -0.001409 Rot= 1.000000 0.000020 -0.000000 -0.000051 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8567290541 A.U. after 6 cycles NFock= 6 Conv=0.30D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001266277 -0.000798503 -0.003179533 2 6 -0.001313490 0.001222851 0.003227931 3 6 -0.001273504 -0.001222844 0.003243763 4 1 0.001274563 0.000798513 -0.003176633 5 1 -0.000001045 0.000171688 -0.000074975 6 1 0.000015284 -0.000167588 0.000013915 7 1 0.000052687 -0.000171608 -0.000053709 8 1 -0.000020773 0.000167490 -0.000000760 ------------------------------------------------------------------- Cartesian Forces: Max 0.003243763 RMS 0.001473518 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002803175 RMS 0.000827539 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 414 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01263 0.05214 0.05340 0.05458 0.15969 Eigenvalues --- 0.16000 0.16000 0.16000 0.16064 0.16540 Eigenvalues --- 0.28274 0.34632 0.34636 0.34636 0.34636 Eigenvalues --- 0.34639 0.354551000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.81412325D-06 EMin= 1.26299363D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00319650 RMS(Int)= 0.00000818 Iteration 2 RMS(Cart)= 0.00000741 RMS(Int)= 0.00000161 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000161 Iteration 1 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06399 -0.00000 0.00000 -0.00003 -0.00003 2.06395 R2 2.89802 0.00003 0.00000 0.00032 0.00032 2.89834 R3 2.06544 0.00007 0.00000 -0.00002 -0.00002 2.06542 R4 2.06294 -0.00006 0.00000 -0.00003 -0.00003 2.06291 R5 2.06399 -0.00000 0.00000 -0.00003 -0.00003 2.06395 R6 2.06544 0.00007 0.00000 -0.00002 -0.00002 2.06542 R7 2.06294 -0.00006 0.00000 -0.00003 -0.00003 2.06291 A1 1.94667 -0.00000 0.00000 0.00009 0.00008 1.94675 A2 1.85233 0.00100 0.00000 0.00275 0.00275 1.85508 A3 1.89512 -0.00095 0.00000 -0.00278 -0.00278 1.89233 A4 1.93445 0.00053 0.00000 0.00160 0.00160 1.93605 A5 1.95739 -0.00052 0.00000 -0.00141 -0.00141 1.95598 A6 1.87331 -0.00000 0.00000 -0.00011 -0.00010 1.87320 A7 1.94667 -0.00000 0.00000 0.00009 0.00008 1.94675 A8 1.93444 0.00053 0.00000 0.00160 0.00160 1.93604 A9 1.95738 -0.00052 0.00000 -0.00141 -0.00141 1.95597 A10 1.85233 0.00100 0.00000 0.00275 0.00275 1.85508 A11 1.89512 -0.00095 0.00000 -0.00278 -0.00278 1.89234 A12 1.87331 -0.00000 0.00000 -0.00011 -0.00010 1.87321 D1 -2.67909 -0.00280 0.00000 0.00000 0.00000 -2.67908 D2 -0.61926 -0.00122 0.00000 0.00454 0.00455 -0.61472 D3 1.47408 -0.00120 0.00000 0.00456 0.00456 1.47864 D4 -0.61926 -0.00122 0.00000 0.00454 0.00455 -0.61472 D5 1.44056 0.00037 0.00000 0.00909 0.00909 1.44965 D6 -2.74928 0.00038 0.00000 0.00911 0.00911 -2.74018 D7 1.47408 -0.00120 0.00000 0.00456 0.00456 1.47865 D8 -2.74928 0.00038 0.00000 0.00911 0.00911 -2.74017 D9 -0.65594 0.00039 0.00000 0.00913 0.00913 -0.64681 Item Value Threshold Converged? Maximum Force 0.000125 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.007236 0.001800 NO RMS Displacement 0.003196 0.001200 NO Predicted change in Energy=-2.893534D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.449064 -0.991504 1.152590 2 6 0 0.007655 -0.001730 1.084396 3 6 0 1.431817 0.001732 1.653683 4 1 0 1.715684 0.991505 2.017915 5 1 0 -0.639939 0.674232 1.648569 6 1 0 -0.017837 0.318845 0.041195 7 1 0 1.512065 -0.674231 2.508801 8 1 0 2.169381 -0.318848 0.915502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092198 0.000000 3 C 2.185252 1.533733 0.000000 4 H 3.060596 2.185254 1.092198 0.000000 5 H 1.748458 1.092975 2.178177 2.405418 0.000000 6 H 1.771488 1.091644 2.191386 2.713851 1.759819 7 H 2.405410 2.178173 1.092975 1.748458 2.681320 8 H 2.713841 2.191381 1.091642 1.771491 3.068530 6 7 8 6 H 0.000000 7 H 3.068531 0.000000 8 H 2.440284 1.759819 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.9418379 19.8515197 19.8218038 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1471323244 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.74D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000542 0.000218 0.001356 Rot= 1.000000 -0.000018 0.000000 0.000046 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8567319546 A.U. after 6 cycles NFock= 6 Conv=0.42D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001159586 -0.000734267 -0.002889849 2 6 -0.001162645 0.001121403 0.002889248 3 6 -0.001149287 -0.001121406 0.002894414 4 1 0.001152160 0.000734296 -0.002893221 5 1 0.000000888 0.000000122 0.000000737 6 1 0.000000726 -0.000001253 -0.000000187 7 1 -0.000000912 -0.000000047 -0.000000198 8 1 -0.000000516 0.000001153 -0.000000945 ------------------------------------------------------------------- Cartesian Forces: Max 0.002894414 RMS 0.001328933 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002529305 RMS 0.000744877 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 414 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.90D-06 DEPred=-2.89D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.13D-02 DXNew= 5.0454D-01 6.3975D-02 Trust test= 1.00D+00 RLast= 2.13D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01260 0.05229 0.05339 0.05442 0.15970 Eigenvalues --- 0.16000 0.16000 0.16000 0.16064 0.16540 Eigenvalues --- 0.28274 0.34632 0.34636 0.34636 0.34636 Eigenvalues --- 0.34639 0.354561000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.25975570D-02 Quartic linear search produced a step of 0.00103. Iteration 1 RMS(Cart)= 0.00001121 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06395 0.00000 -0.00000 0.00000 0.00000 2.06395 R2 2.89834 0.00000 0.00000 0.00000 0.00000 2.89834 R3 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R4 2.06291 -0.00000 -0.00000 -0.00000 -0.00000 2.06291 R5 2.06395 0.00000 -0.00000 0.00000 0.00000 2.06395 R6 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R7 2.06291 -0.00000 -0.00000 -0.00000 -0.00000 2.06290 A1 1.94675 -0.00001 0.00000 -0.00003 -0.00003 1.94673 A2 1.85508 0.00087 0.00000 0.00001 0.00001 1.85509 A3 1.89233 -0.00082 -0.00000 0.00001 0.00000 1.89234 A4 1.93605 0.00045 0.00000 -0.00000 -0.00000 1.93605 A5 1.95598 -0.00045 -0.00000 0.00000 0.00000 1.95598 A6 1.87320 0.00001 -0.00000 0.00002 0.00002 1.87322 A7 1.94675 -0.00001 0.00000 -0.00003 -0.00003 1.94673 A8 1.93604 0.00045 0.00000 -0.00000 -0.00000 1.93604 A9 1.95597 -0.00045 -0.00000 0.00000 0.00000 1.95597 A10 1.85508 0.00087 0.00000 0.00001 0.00001 1.85509 A11 1.89234 -0.00082 -0.00000 0.00001 0.00000 1.89234 A12 1.87321 0.00001 -0.00000 0.00002 0.00002 1.87322 D1 -2.67908 -0.00253 0.00000 0.00000 0.00000 -2.67908 D2 -0.61472 -0.00115 0.00000 -0.00001 -0.00000 -0.61472 D3 1.47864 -0.00114 0.00000 0.00001 0.00002 1.47866 D4 -0.61472 -0.00115 0.00000 -0.00001 -0.00000 -0.61472 D5 1.44965 0.00022 0.00001 -0.00002 -0.00001 1.44964 D6 -2.74018 0.00024 0.00001 0.00000 0.00001 -2.74016 D7 1.47865 -0.00114 0.00000 0.00001 0.00002 1.47866 D8 -2.74017 0.00024 0.00001 0.00000 0.00001 -2.74016 D9 -0.64681 0.00026 0.00001 0.00002 0.00003 -0.64678 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000031 0.001800 YES RMS Displacement 0.000011 0.001200 YES Predicted change in Energy=-7.780755D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0922 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5337 -DE/DX = 0.0 ! ! R3 R(2,5) 1.093 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0916 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0922 -DE/DX = 0.0 ! ! R6 R(3,7) 1.093 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0916 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.5406 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.2882 -DE/DX = 0.0009 ! ! A3 A(1,2,6) 108.4227 -DE/DX = -0.0008 ! ! A4 A(3,2,5) 110.9275 -DE/DX = 0.0005 ! ! A5 A(3,2,6) 112.0692 -DE/DX = -0.0005 ! ! A6 A(5,2,6) 107.3267 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.5408 -DE/DX = 0.0 ! ! A8 A(2,3,7) 110.9272 -DE/DX = 0.0005 ! ! A9 A(2,3,8) 112.0689 -DE/DX = -0.0005 ! ! A10 A(4,3,7) 106.2882 -DE/DX = 0.0009 ! ! A11 A(4,3,8) 108.4231 -DE/DX = -0.0008 ! ! A12 A(7,3,8) 107.3269 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -153.5002 -DE/DX = -0.0025 ! ! D2 D(1,2,3,7) -35.2207 -DE/DX = -0.0012 ! ! D3 D(1,2,3,8) 84.7199 -DE/DX = -0.0011 ! ! D4 D(5,2,3,4) -35.2206 -DE/DX = -0.0012 ! ! D5 D(5,2,3,7) 83.0589 -DE/DX = 0.0002 ! ! D6 D(5,2,3,8) -157.0005 -DE/DX = 0.0002 ! ! D7 D(6,2,3,4) 84.7202 -DE/DX = -0.0011 ! ! D8 D(6,2,3,7) -157.0003 -DE/DX = 0.0002 ! ! D9 D(6,2,3,8) -37.0597 -DE/DX = 0.0003 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00085006 RMS(Int)= 0.00126529 Iteration 2 RMS(Cart)= 0.00000106 RMS(Int)= 0.00126529 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126529 Iteration 1 RMS(Cart)= 0.00049983 RMS(Int)= 0.00074405 Iteration 2 RMS(Cart)= 0.00029398 RMS(Int)= 0.00082928 Iteration 3 RMS(Cart)= 0.00017291 RMS(Int)= 0.00094438 Iteration 4 RMS(Cart)= 0.00010170 RMS(Int)= 0.00102726 Iteration 5 RMS(Cart)= 0.00005982 RMS(Int)= 0.00107999 Iteration 6 RMS(Cart)= 0.00003518 RMS(Int)= 0.00111217 Iteration 7 RMS(Cart)= 0.00002069 RMS(Int)= 0.00113146 Iteration 8 RMS(Cart)= 0.00001217 RMS(Int)= 0.00114293 Iteration 9 RMS(Cart)= 0.00000716 RMS(Int)= 0.00114972 Iteration 10 RMS(Cart)= 0.00000421 RMS(Int)= 0.00115372 Iteration 11 RMS(Cart)= 0.00000248 RMS(Int)= 0.00115608 Iteration 12 RMS(Cart)= 0.00000146 RMS(Int)= 0.00115747 Iteration 13 RMS(Cart)= 0.00000086 RMS(Int)= 0.00115829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.449824 -0.990880 1.155373 2 6 0 0.008191 -0.001997 1.083056 3 6 0 1.432353 0.001999 1.652342 4 1 0 1.714316 0.990881 2.020455 5 1 0 -0.638403 0.673939 1.648406 6 1 0 -0.019140 0.318639 0.039920 7 1 0 1.511065 -0.673938 2.507623 8 1 0 2.171204 -0.318642 0.915476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092199 0.000000 3 C 2.185264 1.533734 0.000000 4 H 3.059289 2.185266 1.092199 0.000000 5 H 1.746501 1.092974 2.177050 2.402948 0.000000 6 H 1.773292 1.091644 2.192486 2.716487 1.759815 7 H 2.402940 2.177046 1.092974 1.746501 2.678664 8 H 2.716477 2.192481 1.091642 1.773295 3.068598 6 7 8 6 H 0.000000 7 H 3.068599 0.000000 8 H 2.443427 1.759816 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.9441214 19.8542121 19.8191111 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1472886983 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.74D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000563 -0.000249 -0.001407 Rot= 1.000000 0.000021 -0.000000 -0.000052 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8566752657 A.U. after 6 cycles NFock= 6 Conv=0.30D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001273773 -0.000818997 -0.003198055 2 6 -0.001321307 0.001254670 0.003246728 3 6 -0.001280800 -0.001254663 0.003262767 4 1 0.001281904 0.000819009 -0.003195219 5 1 -0.000000937 0.000171593 -0.000075979 6 1 0.000015193 -0.000167591 0.000014529 7 1 0.000053304 -0.000171514 -0.000054514 8 1 -0.000021129 0.000167494 -0.000000257 ------------------------------------------------------------------- Cartesian Forces: Max 0.003262767 RMS 0.001484550 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002822482 RMS 0.000833187 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 415 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01260 0.05212 0.05339 0.05458 0.15969 Eigenvalues --- 0.16000 0.16000 0.16000 0.16064 0.16540 Eigenvalues --- 0.28274 0.34632 0.34636 0.34636 0.34636 Eigenvalues --- 0.34639 0.354561000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.84846509D-06 EMin= 1.25952487D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00320979 RMS(Int)= 0.00000824 Iteration 2 RMS(Cart)= 0.00000747 RMS(Int)= 0.00000162 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000162 Iteration 1 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06396 -0.00000 0.00000 -0.00003 -0.00003 2.06392 R2 2.89834 0.00003 0.00000 0.00032 0.00032 2.89866 R3 2.06542 0.00007 0.00000 -0.00002 -0.00002 2.06541 R4 2.06291 -0.00006 0.00000 -0.00003 -0.00003 2.06287 R5 2.06396 -0.00000 0.00000 -0.00003 -0.00003 2.06392 R6 2.06542 0.00007 0.00000 -0.00002 -0.00002 2.06541 R7 2.06291 -0.00006 0.00000 -0.00003 -0.00003 2.06287 A1 1.94677 -0.00000 0.00000 0.00009 0.00008 1.94685 A2 1.85209 0.00100 0.00000 0.00277 0.00276 1.85486 A3 1.89516 -0.00095 0.00000 -0.00279 -0.00280 1.89237 A4 1.93448 0.00053 0.00000 0.00161 0.00161 1.93609 A5 1.95753 -0.00052 0.00000 -0.00142 -0.00142 1.95611 A6 1.87320 -0.00000 0.00000 -0.00011 -0.00010 1.87309 A7 1.94677 -0.00000 0.00000 0.00009 0.00008 1.94685 A8 1.93448 0.00053 0.00000 0.00161 0.00161 1.93609 A9 1.95752 -0.00052 0.00000 -0.00142 -0.00142 1.95611 A10 1.85209 0.00100 0.00000 0.00277 0.00276 1.85486 A11 1.89517 -0.00095 0.00000 -0.00279 -0.00280 1.89237 A12 1.87320 -0.00000 0.00000 -0.00011 -0.00011 1.87310 D1 -2.67036 -0.00282 0.00000 0.00000 0.00000 -2.67036 D2 -0.61074 -0.00122 0.00000 0.00456 0.00457 -0.60618 D3 1.48257 -0.00121 0.00000 0.00458 0.00458 1.48716 D4 -0.61074 -0.00122 0.00000 0.00456 0.00457 -0.60618 D5 1.44887 0.00037 0.00000 0.00913 0.00913 1.45800 D6 -2.74100 0.00039 0.00000 0.00915 0.00915 -2.73185 D7 1.48258 -0.00121 0.00000 0.00458 0.00458 1.48716 D8 -2.74099 0.00039 0.00000 0.00915 0.00915 -2.73184 D9 -0.64767 0.00040 0.00000 0.00917 0.00917 -0.63851 Item Value Threshold Converged? Maximum Force 0.000125 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.007268 0.001800 NO RMS Displacement 0.003209 0.001200 NO Predicted change in Energy=-2.910616D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.450780 -0.990468 1.156483 2 6 0 0.007593 -0.001757 1.084320 3 6 0 1.431914 0.001759 1.653670 4 1 0 1.714243 0.990468 2.021918 5 1 0 -0.639008 0.677359 1.645820 6 1 0 -0.017555 0.314793 0.039902 7 1 0 1.513286 -0.677358 2.506167 8 1 0 2.170068 -0.314796 0.914370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092182 0.000000 3 C 2.185462 1.533904 0.000000 4 H 3.059478 2.185465 1.092182 0.000000 5 H 1.748292 1.092965 2.178351 2.403596 0.000000 6 H 1.771481 1.091626 2.191620 2.717361 1.759725 7 H 2.403588 2.178347 1.092965 1.748292 2.684739 8 H 2.717351 2.191615 1.091624 1.771484 3.067621 6 7 8 6 H 0.000000 7 H 3.067622 0.000000 8 H 2.438600 1.759726 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.9498992 19.8477677 19.8173077 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1451374780 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.74D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000544 0.000224 0.001361 Rot= 1.000000 -0.000019 0.000000 0.000047 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8566781834 A.U. after 6 cycles NFock= 6 Conv=0.43D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001166517 -0.000753069 -0.002906932 2 6 -0.001169605 0.001150098 0.002906321 3 6 -0.001156014 -0.001150102 0.002911579 4 1 0.001158916 0.000753098 -0.002910376 5 1 0.000000902 0.000000129 0.000000755 6 1 0.000000736 -0.000001269 -0.000000192 7 1 -0.000000933 -0.000000054 -0.000000197 8 1 -0.000000520 0.000001170 -0.000000958 ------------------------------------------------------------------- Cartesian Forces: Max 0.002911579 RMS 0.001339037 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002546973 RMS 0.000750053 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 415 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.92D-06 DEPred=-2.91D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.14D-02 DXNew= 5.0454D-01 6.4252D-02 Trust test= 1.00D+00 RLast= 2.14D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01256 0.05228 0.05338 0.05441 0.15970 Eigenvalues --- 0.16000 0.16000 0.16000 0.16064 0.16540 Eigenvalues --- 0.28273 0.34632 0.34636 0.34636 0.34636 Eigenvalues --- 0.34639 0.354571000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.25627128D-02 Quartic linear search produced a step of 0.00105. Iteration 1 RMS(Cart)= 0.00001139 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06392 0.00000 -0.00000 0.00000 0.00000 2.06392 R2 2.89866 0.00000 0.00000 0.00000 0.00000 2.89866 R3 2.06541 -0.00000 -0.00000 -0.00000 -0.00000 2.06540 R4 2.06287 -0.00000 -0.00000 -0.00000 -0.00000 2.06287 R5 2.06392 0.00000 -0.00000 0.00000 0.00000 2.06392 R6 2.06541 -0.00000 -0.00000 -0.00000 -0.00000 2.06540 R7 2.06287 -0.00000 -0.00000 -0.00000 -0.00000 2.06287 A1 1.94685 -0.00001 0.00000 -0.00003 -0.00003 1.94682 A2 1.85486 0.00087 0.00000 0.00001 0.00001 1.85487 A3 1.89237 -0.00082 -0.00000 0.00001 0.00000 1.89237 A4 1.93609 0.00046 0.00000 -0.00000 -0.00000 1.93609 A5 1.95611 -0.00045 -0.00000 0.00000 0.00000 1.95611 A6 1.87309 0.00001 -0.00000 0.00002 0.00002 1.87311 A7 1.94685 -0.00001 0.00000 -0.00003 -0.00003 1.94683 A8 1.93609 0.00046 0.00000 -0.00000 -0.00000 1.93609 A9 1.95611 -0.00045 -0.00000 0.00000 0.00000 1.95611 A10 1.85486 0.00087 0.00000 0.00001 0.00001 1.85487 A11 1.89237 -0.00082 -0.00000 0.00001 0.00000 1.89237 A12 1.87310 0.00001 -0.00000 0.00002 0.00002 1.87311 D1 -2.67036 -0.00255 0.00000 0.00000 0.00000 -2.67036 D2 -0.60618 -0.00116 0.00000 -0.00001 -0.00000 -0.60618 D3 1.48716 -0.00114 0.00000 0.00001 0.00002 1.48718 D4 -0.60618 -0.00116 0.00000 -0.00001 -0.00000 -0.60618 D5 1.45800 0.00023 0.00001 -0.00002 -0.00001 1.45799 D6 -2.73185 0.00024 0.00001 0.00000 0.00001 -2.73183 D7 1.48716 -0.00114 0.00000 0.00001 0.00002 1.48718 D8 -2.73184 0.00024 0.00001 0.00000 0.00001 -2.73183 D9 -0.63851 0.00026 0.00001 0.00002 0.00003 -0.63847 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000032 0.001800 YES RMS Displacement 0.000011 0.001200 YES Predicted change in Energy=-7.828061D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0922 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5339 -DE/DX = 0.0 ! ! R3 R(2,5) 1.093 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0916 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0922 -DE/DX = 0.0 ! ! R6 R(3,7) 1.093 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0916 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.5463 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.2755 -DE/DX = 0.0009 ! ! A3 A(1,2,6) 108.4245 -DE/DX = -0.0008 ! ! A4 A(3,2,5) 110.9298 -DE/DX = 0.0005 ! ! A5 A(3,2,6) 112.077 -DE/DX = -0.0005 ! ! A6 A(5,2,6) 107.3204 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.5465 -DE/DX = 0.0 ! ! A8 A(2,3,7) 110.9296 -DE/DX = 0.0005 ! ! A9 A(2,3,8) 112.0766 -DE/DX = -0.0005 ! ! A10 A(4,3,7) 106.2754 -DE/DX = 0.0009 ! ! A11 A(4,3,8) 108.4249 -DE/DX = -0.0008 ! ! A12 A(7,3,8) 107.3206 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -153.0002 -DE/DX = -0.0025 ! ! D2 D(1,2,3,7) -34.7315 -DE/DX = -0.0012 ! ! D3 D(1,2,3,8) 85.2079 -DE/DX = -0.0011 ! ! D4 D(5,2,3,4) -34.7314 -DE/DX = -0.0012 ! ! D5 D(5,2,3,7) 83.5373 -DE/DX = 0.0002 ! ! D6 D(5,2,3,8) -156.5233 -DE/DX = 0.0002 ! ! D7 D(6,2,3,4) 85.2082 -DE/DX = -0.0011 ! ! D8 D(6,2,3,7) -156.5231 -DE/DX = 0.0002 ! ! D9 D(6,2,3,8) -36.5837 -DE/DX = 0.0003 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00084975 RMS(Int)= 0.00126526 Iteration 2 RMS(Cart)= 0.00000106 RMS(Int)= 0.00126526 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126526 Iteration 1 RMS(Cart)= 0.00049962 RMS(Int)= 0.00074400 Iteration 2 RMS(Cart)= 0.00029384 RMS(Int)= 0.00082922 Iteration 3 RMS(Cart)= 0.00017282 RMS(Int)= 0.00094431 Iteration 4 RMS(Cart)= 0.00010164 RMS(Int)= 0.00102717 Iteration 5 RMS(Cart)= 0.00005978 RMS(Int)= 0.00107989 Iteration 6 RMS(Cart)= 0.00003516 RMS(Int)= 0.00111206 Iteration 7 RMS(Cart)= 0.00002068 RMS(Int)= 0.00113135 Iteration 8 RMS(Cart)= 0.00001216 RMS(Int)= 0.00114281 Iteration 9 RMS(Cart)= 0.00000715 RMS(Int)= 0.00114959 Iteration 10 RMS(Cart)= 0.00000421 RMS(Int)= 0.00115359 Iteration 11 RMS(Cart)= 0.00000247 RMS(Int)= 0.00115595 Iteration 12 RMS(Cart)= 0.00000146 RMS(Int)= 0.00115734 Iteration 13 RMS(Cart)= 0.00000086 RMS(Int)= 0.00115816 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.451533 -0.989833 1.159266 2 6 0 0.008128 -0.002029 1.082981 3 6 0 1.432449 0.002032 1.652331 4 1 0 1.712871 0.989833 2.024453 5 1 0 -0.637476 0.677062 1.645656 6 1 0 -0.018859 0.314583 0.038627 7 1 0 1.512290 -0.677061 2.504993 8 1 0 2.171891 -0.314585 0.914345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092183 0.000000 3 C 2.185474 1.533905 0.000000 4 H 3.058148 2.185476 1.092183 0.000000 5 H 1.746335 1.092965 2.177223 2.401134 0.000000 6 H 1.773285 1.091626 2.192720 2.719992 1.759722 7 H 2.401126 2.177220 1.092965 1.746335 2.682089 8 H 2.719982 2.192715 1.091624 1.773287 3.067691 6 7 8 6 H 0.000000 7 H 3.067692 0.000000 8 H 2.441745 1.759722 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.9521864 19.8505074 19.8145720 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1452955107 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.74D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000562 -0.000253 -0.001406 Rot= 1.000000 0.000021 -0.000000 -0.000053 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8566211240 A.U. after 6 cycles NFock= 6 Conv=0.30D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001280498 -0.000839200 -0.003214630 2 6 -0.001328336 0.001286070 0.003263587 3 6 -0.001287331 -0.001286064 0.003279825 4 1 0.001288460 0.000839212 -0.003211863 5 1 -0.000000830 0.000171491 -0.000076988 6 1 0.000015106 -0.000167597 0.000015144 7 1 0.000053923 -0.000171413 -0.000055322 8 1 -0.000021489 0.000167500 0.000000247 ------------------------------------------------------------------- Cartesian Forces: Max 0.003279825 RMS 0.001494767 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002840182 RMS 0.000838362 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 416 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01256 0.05210 0.05338 0.05457 0.15969 Eigenvalues --- 0.16000 0.16000 0.16000 0.16064 0.16540 Eigenvalues --- 0.28273 0.34632 0.34636 0.34636 0.34636 Eigenvalues --- 0.34639 0.354571000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.88330824D-06 EMin= 1.25603879D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00322322 RMS(Int)= 0.00000831 Iteration 2 RMS(Cart)= 0.00000754 RMS(Int)= 0.00000163 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000163 Iteration 1 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06393 -0.00000 0.00000 -0.00003 -0.00003 2.06389 R2 2.89866 0.00003 0.00000 0.00033 0.00033 2.89899 R3 2.06540 0.00007 0.00000 -0.00002 -0.00002 2.06539 R4 2.06287 -0.00006 0.00000 -0.00003 -0.00003 2.06284 R5 2.06393 -0.00000 0.00000 -0.00003 -0.00003 2.06389 R6 2.06540 0.00007 0.00000 -0.00002 -0.00002 2.06539 R7 2.06287 -0.00006 0.00000 -0.00003 -0.00003 2.06284 A1 1.94687 -0.00000 0.00000 0.00009 0.00008 1.94695 A2 1.85187 0.00101 0.00000 0.00278 0.00277 1.85465 A3 1.89519 -0.00096 0.00000 -0.00280 -0.00281 1.89238 A4 1.93452 0.00053 0.00000 0.00162 0.00162 1.93614 A5 1.95767 -0.00052 0.00000 -0.00142 -0.00142 1.95624 A6 1.87309 -0.00000 0.00000 -0.00011 -0.00011 1.87298 A7 1.94687 -0.00000 0.00000 0.00009 0.00008 1.94695 A8 1.93452 0.00053 0.00000 0.00162 0.00162 1.93614 A9 1.95766 -0.00052 0.00000 -0.00142 -0.00142 1.95624 A10 1.85187 0.00101 0.00000 0.00278 0.00277 1.85464 A11 1.89520 -0.00096 0.00000 -0.00280 -0.00281 1.89239 A12 1.87309 -0.00000 0.00000 -0.00011 -0.00011 1.87299 D1 -2.66163 -0.00284 0.00000 0.00000 0.00000 -2.66163 D2 -0.60221 -0.00123 0.00000 0.00458 0.00459 -0.59762 D3 1.49109 -0.00122 0.00000 0.00460 0.00460 1.49570 D4 -0.60221 -0.00123 0.00000 0.00458 0.00459 -0.59762 D5 1.45722 0.00038 0.00000 0.00917 0.00917 1.46639 D6 -2.73267 0.00039 0.00000 0.00919 0.00919 -2.72348 D7 1.49110 -0.00122 0.00000 0.00460 0.00460 1.49570 D8 -2.73266 0.00039 0.00000 0.00919 0.00919 -2.72347 D9 -0.63936 0.00040 0.00000 0.00921 0.00921 -0.63016 Item Value Threshold Converged? Maximum Force 0.000126 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.007301 0.001800 NO RMS Displacement 0.003223 0.001200 NO Predicted change in Energy=-2.927959D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.452498 -0.989410 1.160378 2 6 0 0.007528 -0.001783 1.084250 3 6 0 1.432009 0.001785 1.653664 4 1 0 1.712804 0.989411 2.025924 5 1 0 -0.638075 0.680488 1.643047 6 1 0 -0.017272 0.310719 0.038623 7 1 0 1.514522 -0.680487 2.503516 8 1 0 2.170745 -0.310721 0.913249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092166 0.000000 3 C 2.185674 1.534077 0.000000 4 H 3.058339 2.185676 1.092166 0.000000 5 H 1.748133 1.092956 2.178532 2.401803 0.000000 6 H 1.771466 1.091608 2.191852 2.720873 1.759631 7 H 2.401795 2.178528 1.092956 1.748133 2.688184 8 H 2.720863 2.191846 1.091606 1.771468 3.066687 6 7 8 6 H 0.000000 7 H 3.066688 0.000000 8 H 2.436919 1.759632 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.9580214 19.8439708 19.8127806 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1431233765 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.74D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000546 0.000229 0.001366 Rot= 1.000000 -0.000019 0.000000 0.000048 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8566240592 A.U. after 6 cycles NFock= 6 Conv=0.43D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001172663 -0.000771553 -0.002922056 2 6 -0.001175776 0.001178311 0.002921435 3 6 -0.001161961 -0.001178315 0.002926784 4 1 0.001164891 0.000771583 -0.002925570 5 1 0.000000916 0.000000136 0.000000771 6 1 0.000000746 -0.000001285 -0.000000197 7 1 -0.000000954 -0.000000062 -0.000000196 8 1 -0.000000524 0.000001185 -0.000000971 ------------------------------------------------------------------- Cartesian Forces: Max 0.002926784 RMS 0.001348308 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002563008 RMS 0.000754748 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 416 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.94D-06 DEPred=-2.93D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.15D-02 DXNew= 5.0454D-01 6.4533D-02 Trust test= 1.00D+00 RLast= 2.15D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01253 0.05226 0.05337 0.05441 0.15969 Eigenvalues --- 0.16000 0.16000 0.16000 0.16064 0.16540 Eigenvalues --- 0.28273 0.34632 0.34636 0.34636 0.34636 Eigenvalues --- 0.34639 0.354581000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.25277195D-02 Quartic linear search produced a step of 0.00107. Iteration 1 RMS(Cart)= 0.00001156 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06389 0.00000 -0.00000 0.00000 0.00000 2.06389 R2 2.89899 0.00000 0.00000 0.00000 0.00000 2.89899 R3 2.06539 -0.00000 -0.00000 -0.00000 -0.00000 2.06539 R4 2.06284 -0.00000 -0.00000 -0.00000 -0.00000 2.06284 R5 2.06389 0.00000 -0.00000 0.00000 0.00000 2.06389 R6 2.06539 -0.00000 -0.00000 -0.00000 -0.00000 2.06539 R7 2.06284 -0.00000 -0.00000 -0.00000 -0.00000 2.06284 A1 1.94695 -0.00001 0.00000 -0.00003 -0.00003 1.94692 A2 1.85465 0.00088 0.00000 0.00001 0.00001 1.85466 A3 1.89238 -0.00083 -0.00000 0.00001 0.00000 1.89239 A4 1.93614 0.00046 0.00000 -0.00000 -0.00000 1.93614 A5 1.95624 -0.00046 -0.00000 0.00000 0.00000 1.95624 A6 1.87298 0.00001 -0.00000 0.00002 0.00002 1.87300 A7 1.94695 -0.00001 0.00000 -0.00003 -0.00003 1.94693 A8 1.93614 0.00046 0.00000 -0.00000 -0.00000 1.93613 A9 1.95624 -0.00046 -0.00000 0.00000 0.00000 1.95624 A10 1.85464 0.00088 0.00000 0.00001 0.00001 1.85465 A11 1.89239 -0.00083 -0.00000 0.00001 0.00000 1.89239 A12 1.87299 0.00001 -0.00000 0.00002 0.00002 1.87300 D1 -2.66163 -0.00256 0.00000 0.00000 0.00000 -2.66163 D2 -0.59762 -0.00117 0.00000 -0.00001 -0.00000 -0.59762 D3 1.49570 -0.00115 0.00000 0.00001 0.00002 1.49571 D4 -0.59762 -0.00117 0.00000 -0.00001 -0.00000 -0.59762 D5 1.46639 0.00023 0.00001 -0.00002 -0.00001 1.46638 D6 -2.72348 0.00024 0.00001 0.00000 0.00001 -2.72347 D7 1.49570 -0.00115 0.00000 0.00001 0.00002 1.49572 D8 -2.72347 0.00024 0.00001 0.00000 0.00001 -2.72346 D9 -0.63016 0.00026 0.00001 0.00002 0.00003 -0.63012 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000032 0.001800 YES RMS Displacement 0.000012 0.001200 YES Predicted change in Energy=-7.870114D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0922 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5341 -DE/DX = 0.0 ! ! R3 R(2,5) 1.093 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0916 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0922 -DE/DX = 0.0 ! ! R6 R(3,7) 1.093 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0916 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.552 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.2634 -DE/DX = 0.0009 ! ! A3 A(1,2,6) 108.4256 -DE/DX = -0.0008 ! ! A4 A(3,2,5) 110.9326 -DE/DX = 0.0005 ! ! A5 A(3,2,6) 112.0844 -DE/DX = -0.0005 ! ! A6 A(5,2,6) 107.3141 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.5522 -DE/DX = 0.0 ! ! A8 A(2,3,7) 110.9324 -DE/DX = 0.0005 ! ! A9 A(2,3,8) 112.0841 -DE/DX = -0.0005 ! ! A10 A(4,3,7) 106.2633 -DE/DX = 0.0009 ! ! A11 A(4,3,8) 108.426 -DE/DX = -0.0008 ! ! A12 A(7,3,8) 107.3142 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -152.5002 -DE/DX = -0.0026 ! ! D2 D(1,2,3,7) -34.2412 -DE/DX = -0.0012 ! ! D3 D(1,2,3,8) 85.6971 -DE/DX = -0.0012 ! ! D4 D(5,2,3,4) -34.2411 -DE/DX = -0.0012 ! ! D5 D(5,2,3,7) 84.0179 -DE/DX = 0.0002 ! ! D6 D(5,2,3,8) -156.0438 -DE/DX = 0.0002 ! ! D7 D(6,2,3,4) 85.6974 -DE/DX = -0.0012 ! ! D8 D(6,2,3,7) -156.0436 -DE/DX = 0.0002 ! ! D9 D(6,2,3,8) -36.1053 -DE/DX = 0.0003 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00084944 RMS(Int)= 0.00126523 Iteration 2 RMS(Cart)= 0.00000106 RMS(Int)= 0.00126523 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126523 Iteration 1 RMS(Cart)= 0.00049941 RMS(Int)= 0.00074394 Iteration 2 RMS(Cart)= 0.00029370 RMS(Int)= 0.00082916 Iteration 3 RMS(Cart)= 0.00017273 RMS(Int)= 0.00094423 Iteration 4 RMS(Cart)= 0.00010158 RMS(Int)= 0.00102708 Iteration 5 RMS(Cart)= 0.00005974 RMS(Int)= 0.00107979 Iteration 6 RMS(Cart)= 0.00003514 RMS(Int)= 0.00111195 Iteration 7 RMS(Cart)= 0.00002066 RMS(Int)= 0.00113123 Iteration 8 RMS(Cart)= 0.00001215 RMS(Int)= 0.00114269 Iteration 9 RMS(Cart)= 0.00000715 RMS(Int)= 0.00114946 Iteration 10 RMS(Cart)= 0.00000420 RMS(Int)= 0.00115346 Iteration 11 RMS(Cart)= 0.00000247 RMS(Int)= 0.00115582 Iteration 12 RMS(Cart)= 0.00000145 RMS(Int)= 0.00115721 Iteration 13 RMS(Cart)= 0.00000086 RMS(Int)= 0.00115803 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.453245 -0.988764 1.163159 2 6 0 0.008063 -0.002061 1.082912 3 6 0 1.432544 0.002063 1.652326 4 1 0 1.711427 0.988765 2.028454 5 1 0 -0.636549 0.680186 1.642882 6 1 0 -0.018577 0.310504 0.037349 7 1 0 1.513530 -0.680185 2.502344 8 1 0 2.172568 -0.310506 0.913225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092167 0.000000 3 C 2.185686 1.534078 0.000000 4 H 3.056985 2.185688 1.092167 0.000000 5 H 1.746176 1.092955 2.177404 2.399350 0.000000 6 H 1.773269 1.091608 2.192952 2.723499 1.759628 7 H 2.399342 2.177400 1.092955 1.746176 2.685541 8 H 2.723489 2.192947 1.091606 1.773271 3.066759 6 7 8 6 H 0.000000 7 H 3.066760 0.000000 8 H 2.440067 1.759628 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.9603109 19.8467576 19.8100023 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1432829707 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.74D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000561 -0.000258 -0.001405 Rot= 1.000000 0.000022 -0.000000 -0.000054 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8565666641 A.U. after 6 cycles NFock= 6 Conv=0.30D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001286442 -0.000859076 -0.003229236 2 6 -0.001334569 0.001317000 0.003278486 3 6 -0.001293089 -0.001316996 0.003294915 4 1 0.001294224 0.000859091 -0.003226542 5 1 -0.000000722 0.000171383 -0.000078002 6 1 0.000015024 -0.000167604 0.000015761 7 1 0.000054543 -0.000171305 -0.000056132 8 1 -0.000021854 0.000167508 0.000000750 ------------------------------------------------------------------- Cartesian Forces: Max 0.003294915 RMS 0.001504156 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002856250 RMS 0.000843058 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 417 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01253 0.05209 0.05337 0.05457 0.15969 Eigenvalues --- 0.16000 0.16000 0.16000 0.16064 0.16540 Eigenvalues --- 0.28273 0.34632 0.34636 0.34636 0.34636 Eigenvalues --- 0.34639 0.354581000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.91863790D-06 EMin= 1.25253792D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00323680 RMS(Int)= 0.00000839 Iteration 2 RMS(Cart)= 0.00000760 RMS(Int)= 0.00000165 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000165 Iteration 1 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06390 -0.00000 0.00000 -0.00003 -0.00003 2.06386 R2 2.89899 0.00003 0.00000 0.00033 0.00033 2.89932 R3 2.06539 0.00007 0.00000 -0.00002 -0.00002 2.06537 R4 2.06284 -0.00006 0.00000 -0.00003 -0.00003 2.06281 R5 2.06390 -0.00000 0.00000 -0.00003 -0.00003 2.06386 R6 2.06539 0.00007 0.00000 -0.00002 -0.00002 2.06537 R7 2.06284 -0.00006 0.00000 -0.00003 -0.00003 2.06280 A1 1.94696 -0.00000 0.00000 0.00009 0.00008 1.94705 A2 1.85166 0.00101 0.00000 0.00279 0.00278 1.85445 A3 1.89521 -0.00096 0.00000 -0.00282 -0.00282 1.89239 A4 1.93457 0.00054 0.00000 0.00163 0.00163 1.93620 A5 1.95780 -0.00053 0.00000 -0.00143 -0.00143 1.95636 A6 1.87298 -0.00000 0.00000 -0.00011 -0.00011 1.87287 A7 1.94697 -0.00000 0.00000 0.00009 0.00008 1.94705 A8 1.93457 0.00054 0.00000 0.00163 0.00163 1.93619 A9 1.95779 -0.00053 0.00000 -0.00143 -0.00143 1.95636 A10 1.85166 0.00101 0.00000 0.00279 0.00278 1.85444 A11 1.89521 -0.00096 0.00000 -0.00282 -0.00282 1.89240 A12 1.87298 -0.00000 0.00000 -0.00011 -0.00011 1.87287 D1 -2.65291 -0.00286 0.00000 0.00000 0.00000 -2.65290 D2 -0.59365 -0.00124 0.00000 0.00460 0.00461 -0.58904 D3 1.49963 -0.00123 0.00000 0.00463 0.00463 1.50425 D4 -0.59365 -0.00124 0.00000 0.00460 0.00461 -0.58904 D5 1.46561 0.00038 0.00000 0.00921 0.00921 1.47482 D6 -2.72430 0.00039 0.00000 0.00923 0.00923 -2.71507 D7 1.49964 -0.00123 0.00000 0.00463 0.00463 1.50426 D8 -2.72429 0.00039 0.00000 0.00923 0.00923 -2.71506 D9 -0.63102 0.00040 0.00000 0.00925 0.00925 -0.62177 Item Value Threshold Converged? Maximum Force 0.000126 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.007334 0.001800 NO RMS Displacement 0.003236 0.001200 NO Predicted change in Energy=-2.945553D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.454220 -0.988333 1.164272 2 6 0 0.007459 -0.001808 1.084186 3 6 0 1.432103 0.001810 1.653665 4 1 0 1.711366 0.988333 2.029932 5 1 0 -0.637141 0.683619 1.640250 6 1 0 -0.016989 0.306623 0.037361 7 1 0 1.515773 -0.683618 2.500846 8 1 0 2.171410 -0.306625 0.912140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092150 0.000000 3 C 2.185887 1.534252 0.000000 4 H 3.057178 2.185890 1.092150 0.000000 5 H 1.747981 1.092945 2.178719 2.400039 0.000000 6 H 1.771443 1.091590 2.192081 2.724386 1.759537 7 H 2.400032 2.178716 1.092945 1.747981 2.691654 8 H 2.724377 2.192076 1.091589 1.771445 3.065728 6 7 8 6 H 0.000000 7 H 3.065729 0.000000 8 H 2.435242 1.759537 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.9661996 19.8401307 19.8082257 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1410911573 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.74D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000548 0.000235 0.001371 Rot= 1.000000 -0.000020 0.000000 0.000049 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8565696169 A.U. after 6 cycles NFock= 6 Conv=0.43D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001178014 -0.000789687 -0.002935200 2 6 -0.001181152 0.001205990 0.002934568 3 6 -0.001167119 -0.001205994 0.002940005 4 1 0.001170076 0.000789717 -0.002938781 5 1 0.000000929 0.000000144 0.000000785 6 1 0.000000756 -0.000001300 -0.000000203 7 1 -0.000000976 -0.000000069 -0.000000194 8 1 -0.000000527 0.000001199 -0.000000981 ------------------------------------------------------------------- Cartesian Forces: Max 0.002940005 RMS 0.001356732 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002577388 RMS 0.000758955 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 417 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.95D-06 DEPred=-2.95D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.16D-02 DXNew= 5.0454D-01 6.4817D-02 Trust test= 1.00D+00 RLast= 2.16D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01249 0.05225 0.05337 0.05440 0.15969 Eigenvalues --- 0.16000 0.16000 0.16000 0.16064 0.16540 Eigenvalues --- 0.28273 0.34632 0.34636 0.34636 0.34636 Eigenvalues --- 0.34639 0.354591000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.24926004D-02 Quartic linear search produced a step of 0.00109. Iteration 1 RMS(Cart)= 0.00001173 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06386 0.00000 -0.00000 0.00000 0.00000 2.06386 R2 2.89932 0.00000 0.00000 0.00000 0.00000 2.89932 R3 2.06537 -0.00000 -0.00000 -0.00000 -0.00000 2.06537 R4 2.06281 -0.00000 -0.00000 -0.00000 -0.00000 2.06281 R5 2.06386 0.00000 -0.00000 0.00000 0.00000 2.06386 R6 2.06537 -0.00000 -0.00000 -0.00000 -0.00000 2.06537 R7 2.06280 -0.00000 -0.00000 -0.00000 -0.00000 2.06280 A1 1.94705 -0.00001 0.00000 -0.00003 -0.00003 1.94702 A2 1.85445 0.00088 0.00000 0.00001 0.00001 1.85446 A3 1.89239 -0.00083 -0.00000 0.00001 0.00000 1.89239 A4 1.93620 0.00046 0.00000 -0.00000 -0.00000 1.93620 A5 1.95636 -0.00046 -0.00000 0.00000 0.00000 1.95636 A6 1.87287 0.00001 -0.00000 0.00002 0.00002 1.87289 A7 1.94705 -0.00001 0.00000 -0.00003 -0.00003 1.94703 A8 1.93619 0.00046 0.00000 -0.00000 -0.00000 1.93619 A9 1.95636 -0.00046 -0.00000 0.00000 0.00000 1.95636 A10 1.85444 0.00088 0.00000 0.00001 0.00001 1.85446 A11 1.89240 -0.00083 -0.00000 0.00001 0.00000 1.89240 A12 1.87287 0.00001 -0.00000 0.00002 0.00002 1.87289 D1 -2.65290 -0.00258 0.00000 0.00000 0.00000 -2.65290 D2 -0.58904 -0.00117 0.00001 -0.00001 -0.00000 -0.58905 D3 1.50425 -0.00116 0.00001 0.00001 0.00002 1.50427 D4 -0.58904 -0.00117 0.00001 -0.00001 -0.00000 -0.58905 D5 1.47482 0.00023 0.00001 -0.00002 -0.00001 1.47481 D6 -2.71507 0.00025 0.00001 0.00000 0.00001 -2.71506 D7 1.50426 -0.00116 0.00001 0.00001 0.00002 1.50428 D8 -2.71506 0.00025 0.00001 0.00000 0.00001 -2.71505 D9 -0.62177 0.00026 0.00001 0.00002 0.00003 -0.62173 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000032 0.001800 YES RMS Displacement 0.000012 0.001200 YES Predicted change in Energy=-7.906856D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0922 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5343 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0929 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0916 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0922 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0929 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0916 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.5577 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.2519 -DE/DX = 0.0009 ! ! A3 A(1,2,6) 108.426 -DE/DX = -0.0008 ! ! A4 A(3,2,5) 110.9359 -DE/DX = 0.0005 ! ! A5 A(3,2,6) 112.0915 -DE/DX = -0.0005 ! ! A6 A(5,2,6) 107.3077 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.5579 -DE/DX = 0.0 ! ! A8 A(2,3,7) 110.9356 -DE/DX = 0.0005 ! ! A9 A(2,3,8) 112.0911 -DE/DX = -0.0005 ! ! A10 A(4,3,7) 106.2519 -DE/DX = 0.0009 ! ! A11 A(4,3,8) 108.4263 -DE/DX = -0.0008 ! ! A12 A(7,3,8) 107.3078 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -152.0002 -DE/DX = -0.0026 ! ! D2 D(1,2,3,7) -33.7497 -DE/DX = -0.0012 ! ! D3 D(1,2,3,8) 86.1875 -DE/DX = -0.0012 ! ! D4 D(5,2,3,4) -33.7496 -DE/DX = -0.0012 ! ! D5 D(5,2,3,7) 84.5008 -DE/DX = 0.0002 ! ! D6 D(5,2,3,8) -155.562 -DE/DX = 0.0002 ! ! D7 D(6,2,3,4) 86.1878 -DE/DX = -0.0012 ! ! D8 D(6,2,3,7) -155.5618 -DE/DX = 0.0002 ! ! D9 D(6,2,3,8) -35.6246 -DE/DX = 0.0003 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00084912 RMS(Int)= 0.00126519 Iteration 2 RMS(Cart)= 0.00000106 RMS(Int)= 0.00126519 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126519 Iteration 1 RMS(Cart)= 0.00049920 RMS(Int)= 0.00074388 Iteration 2 RMS(Cart)= 0.00029356 RMS(Int)= 0.00082910 Iteration 3 RMS(Cart)= 0.00017264 RMS(Int)= 0.00094415 Iteration 4 RMS(Cart)= 0.00010153 RMS(Int)= 0.00102699 Iteration 5 RMS(Cart)= 0.00005971 RMS(Int)= 0.00107969 Iteration 6 RMS(Cart)= 0.00003511 RMS(Int)= 0.00111184 Iteration 7 RMS(Cart)= 0.00002065 RMS(Int)= 0.00113111 Iteration 8 RMS(Cart)= 0.00001214 RMS(Int)= 0.00114256 Iteration 9 RMS(Cart)= 0.00000714 RMS(Int)= 0.00114934 Iteration 10 RMS(Cart)= 0.00000420 RMS(Int)= 0.00115334 Iteration 11 RMS(Cart)= 0.00000247 RMS(Int)= 0.00115569 Iteration 12 RMS(Cart)= 0.00000145 RMS(Int)= 0.00115708 Iteration 13 RMS(Cart)= 0.00000085 RMS(Int)= 0.00115790 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.454959 -0.987676 1.167053 2 6 0 0.007994 -0.002091 1.082849 3 6 0 1.432637 0.002093 1.652328 4 1 0 1.709985 0.987676 2.032457 5 1 0 -0.635621 0.683313 1.640084 6 1 0 -0.018295 0.306403 0.036087 7 1 0 1.514787 -0.683312 2.499677 8 1 0 2.173233 -0.306405 0.912117 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092151 0.000000 3 C 2.185899 1.534253 0.000000 4 H 3.055801 2.185901 1.092151 0.000000 5 H 1.746024 1.092945 2.177591 2.397595 0.000000 6 H 1.773245 1.091590 2.193181 2.727008 1.759533 7 H 2.397587 2.177588 1.092945 1.746024 2.689018 8 H 2.726998 2.193176 1.091589 1.773247 3.065802 6 7 8 6 H 0.000000 7 H 3.065803 0.000000 8 H 2.438392 1.759534 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.9684897 19.8429642 19.8054050 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1412522214 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.74D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000561 -0.000263 -0.001403 Rot= 1.000000 0.000022 -0.000000 -0.000055 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8565119211 A.U. after 6 cycles NFock= 6 Conv=0.30D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001291598 -0.000878593 -0.003241853 2 6 -0.001339995 0.001347410 0.003291404 3 6 -0.001298064 -0.001347407 0.003308015 4 1 0.001299188 0.000878610 -0.003239236 5 1 -0.000000613 0.000171268 -0.000079021 6 1 0.000014946 -0.000167614 0.000016381 7 1 0.000055164 -0.000171190 -0.000056944 8 1 -0.000022222 0.000167516 0.000001254 ------------------------------------------------------------------- Cartesian Forces: Max 0.003308015 RMS 0.001512702 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002870662 RMS 0.000847267 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 418 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01249 0.05207 0.05337 0.05456 0.15969 Eigenvalues --- 0.16000 0.16000 0.16000 0.16064 0.16540 Eigenvalues --- 0.28273 0.34632 0.34636 0.34636 0.34636 Eigenvalues --- 0.34639 0.354591000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.95444020D-06 EMin= 1.24902459D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00325051 RMS(Int)= 0.00000846 Iteration 2 RMS(Cart)= 0.00000767 RMS(Int)= 0.00000166 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000166 Iteration 1 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06387 -0.00000 0.00000 -0.00003 -0.00003 2.06383 R2 2.89932 0.00004 0.00000 0.00033 0.00033 2.89965 R3 2.06537 0.00007 0.00000 -0.00002 -0.00002 2.06535 R4 2.06281 -0.00006 0.00000 -0.00003 -0.00003 2.06277 R5 2.06387 -0.00000 0.00000 -0.00003 -0.00003 2.06383 R6 2.06537 0.00007 0.00000 -0.00002 -0.00002 2.06535 R7 2.06280 -0.00006 0.00000 -0.00003 -0.00003 2.06277 A1 1.94706 -0.00000 0.00000 0.00009 0.00008 1.94715 A2 1.85146 0.00102 0.00000 0.00280 0.00280 1.85426 A3 1.89521 -0.00097 0.00000 -0.00283 -0.00283 1.89238 A4 1.93463 0.00054 0.00000 0.00163 0.00163 1.93626 A5 1.95792 -0.00053 0.00000 -0.00144 -0.00144 1.95648 A6 1.87287 -0.00000 0.00000 -0.00011 -0.00011 1.87276 A7 1.94707 -0.00000 0.00000 0.00009 0.00008 1.94715 A8 1.93462 0.00054 0.00000 0.00164 0.00163 1.93626 A9 1.95791 -0.00053 0.00000 -0.00144 -0.00144 1.95648 A10 1.85146 0.00102 0.00000 0.00280 0.00280 1.85426 A11 1.89522 -0.00097 0.00000 -0.00283 -0.00283 1.89239 A12 1.87287 -0.00000 0.00000 -0.00011 -0.00011 1.87276 D1 -2.64418 -0.00287 0.00000 0.00000 0.00000 -2.64418 D2 -0.58507 -0.00125 0.00000 0.00462 0.00463 -0.58045 D3 1.50819 -0.00123 0.00000 0.00465 0.00465 1.51283 D4 -0.58507 -0.00125 0.00000 0.00462 0.00463 -0.58044 D5 1.47404 0.00038 0.00000 0.00925 0.00925 1.48329 D6 -2.71589 0.00039 0.00000 0.00927 0.00927 -2.70662 D7 1.50819 -0.00123 0.00000 0.00465 0.00465 1.51284 D8 -2.71588 0.00039 0.00000 0.00927 0.00927 -2.70661 D9 -0.62262 0.00040 0.00000 0.00929 0.00929 -0.61333 Item Value Threshold Converged? Maximum Force 0.000126 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.007367 0.001800 NO RMS Displacement 0.003250 0.001200 NO Predicted change in Energy=-2.963394D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.455944 -0.987234 1.168167 2 6 0 0.007388 -0.001832 1.084127 3 6 0 1.432195 0.001834 1.653672 4 1 0 1.709930 0.987235 2.033943 5 1 0 -0.636206 0.686753 1.637429 6 1 0 -0.016707 0.302504 0.036115 7 1 0 1.517041 -0.686751 2.498157 8 1 0 2.172064 -0.302506 0.911042 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092134 0.000000 3 C 2.186102 1.534428 0.000000 4 H 3.055995 2.186104 1.092134 0.000000 5 H 1.747837 1.092934 2.178913 2.398305 0.000000 6 H 1.771411 1.091573 2.192307 2.727902 1.759442 7 H 2.398298 2.178910 1.092934 1.747836 2.695151 8 H 2.727892 2.192302 1.091572 1.771413 3.064744 6 7 8 6 H 0.000000 7 H 3.064745 0.000000 8 H 2.433568 1.759442 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.9744288 19.8362492 19.8036460 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1390419993 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.74D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000550 0.000241 0.001376 Rot= 1.000000 -0.000020 0.000000 0.000050 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8565148919 A.U. after 6 cycles NFock= 6 Conv=0.44D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001182562 -0.000807436 -0.002946343 2 6 -0.001185723 0.001233082 0.002945701 3 6 -0.001171483 -0.001233087 0.002951223 4 1 0.001174463 0.000807468 -0.002949990 5 1 0.000000943 0.000000153 0.000000799 6 1 0.000000766 -0.000001316 -0.000000209 7 1 -0.000000998 -0.000000076 -0.000000191 8 1 -0.000000530 0.000001212 -0.000000990 ------------------------------------------------------------------- Cartesian Forces: Max 0.002951223 RMS 0.001364297 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002590090 RMS 0.000762667 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 418 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.97D-06 DEPred=-2.96D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.17D-02 DXNew= 5.0454D-01 6.5104D-02 Trust test= 1.00D+00 RLast= 2.17D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01246 0.05223 0.05336 0.05440 0.15969 Eigenvalues --- 0.16000 0.16000 0.16000 0.16064 0.16540 Eigenvalues --- 0.28272 0.34632 0.34636 0.34636 0.34636 Eigenvalues --- 0.34639 0.354601000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.24573822D-02 Quartic linear search produced a step of 0.00111. Iteration 1 RMS(Cart)= 0.00001189 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06383 0.00000 -0.00000 0.00000 0.00000 2.06383 R2 2.89965 0.00000 0.00000 0.00000 0.00000 2.89965 R3 2.06535 -0.00000 -0.00000 -0.00000 -0.00000 2.06535 R4 2.06277 -0.00000 -0.00000 -0.00000 -0.00000 2.06277 R5 2.06383 0.00000 -0.00000 0.00000 0.00000 2.06383 R6 2.06535 -0.00000 -0.00000 -0.00000 -0.00000 2.06535 R7 2.06277 -0.00000 -0.00000 -0.00000 -0.00000 2.06277 A1 1.94715 -0.00001 0.00000 -0.00003 -0.00003 1.94712 A2 1.85426 0.00089 0.00000 0.00001 0.00001 1.85427 A3 1.89238 -0.00084 -0.00000 0.00001 0.00000 1.89239 A4 1.93626 0.00046 0.00000 -0.00000 -0.00000 1.93626 A5 1.95648 -0.00046 -0.00000 0.00000 0.00000 1.95648 A6 1.87276 0.00001 -0.00000 0.00002 0.00002 1.87278 A7 1.94715 -0.00001 0.00000 -0.00003 -0.00003 1.94712 A8 1.93626 0.00046 0.00000 -0.00000 -0.00000 1.93626 A9 1.95648 -0.00046 -0.00000 0.00000 0.00000 1.95648 A10 1.85426 0.00089 0.00000 0.00001 0.00001 1.85427 A11 1.89239 -0.00084 -0.00000 0.00001 0.00000 1.89239 A12 1.87276 0.00001 -0.00000 0.00002 0.00002 1.87278 D1 -2.64418 -0.00259 0.00000 0.00000 0.00000 -2.64418 D2 -0.58045 -0.00118 0.00001 -0.00001 -0.00000 -0.58045 D3 1.51283 -0.00116 0.00001 0.00001 0.00002 1.51285 D4 -0.58044 -0.00118 0.00001 -0.00001 -0.00000 -0.58045 D5 1.48329 0.00023 0.00001 -0.00002 -0.00001 1.48328 D6 -2.70662 0.00025 0.00001 0.00000 0.00001 -2.70661 D7 1.51284 -0.00116 0.00001 0.00001 0.00002 1.51286 D8 -2.70661 0.00025 0.00001 0.00000 0.00001 -2.70660 D9 -0.61333 0.00027 0.00001 0.00002 0.00003 -0.61330 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000033 0.001800 YES RMS Displacement 0.000012 0.001200 YES Predicted change in Energy=-7.938240D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0921 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5344 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0929 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0916 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0921 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0929 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0916 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.5634 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.2412 -DE/DX = 0.0009 ! ! A3 A(1,2,6) 108.4256 -DE/DX = -0.0008 ! ! A4 A(3,2,5) 110.9396 -DE/DX = 0.0005 ! ! A5 A(3,2,6) 112.0982 -DE/DX = -0.0005 ! ! A6 A(5,2,6) 107.3013 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.5636 -DE/DX = 0.0 ! ! A8 A(2,3,7) 110.9394 -DE/DX = 0.0005 ! ! A9 A(2,3,8) 112.0979 -DE/DX = -0.0005 ! ! A10 A(4,3,7) 106.2411 -DE/DX = 0.0009 ! ! A11 A(4,3,8) 108.4259 -DE/DX = -0.0008 ! ! A12 A(7,3,8) 107.3014 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -151.5002 -DE/DX = -0.0026 ! ! D2 D(1,2,3,7) -33.2571 -DE/DX = -0.0012 ! ! D3 D(1,2,3,8) 86.679 -DE/DX = -0.0012 ! ! D4 D(5,2,3,4) -33.257 -DE/DX = -0.0012 ! ! D5 D(5,2,3,7) 84.9861 -DE/DX = 0.0002 ! ! D6 D(5,2,3,8) -155.0778 -DE/DX = 0.0002 ! ! D7 D(6,2,3,4) 86.6794 -DE/DX = -0.0012 ! ! D8 D(6,2,3,7) -155.0776 -DE/DX = 0.0002 ! ! D9 D(6,2,3,8) -35.1414 -DE/DX = 0.0003 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00084880 RMS(Int)= 0.00126516 Iteration 2 RMS(Cart)= 0.00000106 RMS(Int)= 0.00126516 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126516 Iteration 1 RMS(Cart)= 0.00049898 RMS(Int)= 0.00074383 Iteration 2 RMS(Cart)= 0.00029342 RMS(Int)= 0.00082904 Iteration 3 RMS(Cart)= 0.00017255 RMS(Int)= 0.00094408 Iteration 4 RMS(Cart)= 0.00010147 RMS(Int)= 0.00102690 Iteration 5 RMS(Cart)= 0.00005967 RMS(Int)= 0.00107958 Iteration 6 RMS(Cart)= 0.00003509 RMS(Int)= 0.00111173 Iteration 7 RMS(Cart)= 0.00002063 RMS(Int)= 0.00113099 Iteration 8 RMS(Cart)= 0.00001213 RMS(Int)= 0.00114244 Iteration 9 RMS(Cart)= 0.00000714 RMS(Int)= 0.00114921 Iteration 10 RMS(Cart)= 0.00000420 RMS(Int)= 0.00115321 Iteration 11 RMS(Cart)= 0.00000247 RMS(Int)= 0.00115556 Iteration 12 RMS(Cart)= 0.00000145 RMS(Int)= 0.00115695 Iteration 13 RMS(Cart)= 0.00000085 RMS(Int)= 0.00115777 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.456677 -0.986566 1.170947 2 6 0 0.007922 -0.002119 1.082792 3 6 0 1.432728 0.002122 1.652336 4 1 0 1.708545 0.986566 2.036462 5 1 0 -0.634691 0.686442 1.637261 6 1 0 -0.018012 0.302279 0.034842 7 1 0 1.516059 -0.686441 2.496992 8 1 0 2.173888 -0.302281 0.911020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092135 0.000000 3 C 2.186113 1.534429 0.000000 4 H 3.054595 2.186116 1.092135 0.000000 5 H 1.745879 1.092934 2.177785 2.395870 0.000000 6 H 1.773213 1.091573 2.193407 2.730518 1.759438 7 H 2.395862 2.177782 1.092934 1.745879 2.692521 8 H 2.730509 2.193402 1.091572 1.773215 3.064819 6 7 8 6 H 0.000000 7 H 3.064821 0.000000 8 H 2.436720 1.759439 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.9767179 19.8391293 19.8007833 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1392044362 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.74D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000560 -0.000267 -0.001402 Rot= 1.000000 0.000022 -0.000000 -0.000056 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8564569309 A.U. after 6 cycles NFock= 6 Conv=0.30D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001295956 -0.000897717 -0.003252460 2 6 -0.001344607 0.001377247 0.003302321 3 6 -0.001302251 -0.001377246 0.003319105 4 1 0.001303342 0.000897737 -0.003249925 5 1 -0.000000505 0.000171146 -0.000080044 6 1 0.000014872 -0.000167625 0.000017003 7 1 0.000055787 -0.000171068 -0.000057759 8 1 -0.000022595 0.000167526 0.000001759 ------------------------------------------------------------------- Cartesian Forces: Max 0.003319105 RMS 0.001520394 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002883397 RMS 0.000850983 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 419 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01246 0.05206 0.05336 0.05456 0.15969 Eigenvalues --- 0.16000 0.16000 0.16000 0.16064 0.16540 Eigenvalues --- 0.28272 0.34632 0.34636 0.34636 0.34636 Eigenvalues --- 0.34639 0.354601000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.99069804D-06 EMin= 1.24550147D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00326434 RMS(Int)= 0.00000853 Iteration 2 RMS(Cart)= 0.00000774 RMS(Int)= 0.00000168 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000168 Iteration 1 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06384 -0.00000 0.00000 -0.00003 -0.00003 2.06380 R2 2.89965 0.00004 0.00000 0.00033 0.00033 2.89998 R3 2.06535 0.00007 0.00000 -0.00002 -0.00002 2.06532 R4 2.06277 -0.00006 0.00000 -0.00003 -0.00003 2.06274 R5 2.06384 -0.00000 0.00000 -0.00003 -0.00003 2.06380 R6 2.06535 0.00007 0.00000 -0.00002 -0.00002 2.06532 R7 2.06277 -0.00006 0.00000 -0.00003 -0.00003 2.06274 A1 1.94716 -0.00000 0.00000 0.00009 0.00008 1.94725 A2 1.85128 0.00102 0.00000 0.00281 0.00281 1.85408 A3 1.89521 -0.00097 0.00000 -0.00284 -0.00284 1.89236 A4 1.93469 0.00054 0.00000 0.00164 0.00164 1.93633 A5 1.95804 -0.00053 0.00000 -0.00144 -0.00144 1.95659 A6 1.87276 -0.00000 0.00000 -0.00011 -0.00011 1.87265 A7 1.94717 -0.00000 0.00000 0.00009 0.00008 1.94725 A8 1.93469 0.00054 0.00000 0.00164 0.00164 1.93633 A9 1.95803 -0.00053 0.00000 -0.00144 -0.00144 1.95659 A10 1.85127 0.00102 0.00000 0.00281 0.00281 1.85408 A11 1.89521 -0.00097 0.00000 -0.00284 -0.00284 1.89237 A12 1.87276 -0.00000 0.00000 -0.00011 -0.00011 1.87265 D1 -2.63545 -0.00288 0.00000 0.00000 0.00000 -2.63545 D2 -0.57647 -0.00125 0.00000 0.00464 0.00465 -0.57183 D3 1.51677 -0.00124 0.00000 0.00467 0.00467 1.52144 D4 -0.57647 -0.00125 0.00000 0.00464 0.00465 -0.57183 D5 1.48251 0.00038 0.00000 0.00929 0.00929 1.49180 D6 -2.70744 0.00039 0.00000 0.00931 0.00931 -2.69813 D7 1.51677 -0.00124 0.00000 0.00467 0.00467 1.52144 D8 -2.70743 0.00039 0.00000 0.00931 0.00931 -2.69812 D9 -0.61419 0.00040 0.00000 0.00934 0.00933 -0.60486 Item Value Threshold Converged? Maximum Force 0.000127 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.007401 0.001800 NO RMS Displacement 0.003264 0.001200 NO Predicted change in Energy=-2.981472D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.457671 -0.986115 1.172063 2 6 0 0.007313 -0.001855 1.084075 3 6 0 1.432285 0.001857 1.653685 4 1 0 1.708496 0.986115 2.037955 5 1 0 -0.635269 0.689888 1.634583 6 1 0 -0.016423 0.298363 0.034884 7 1 0 1.518324 -0.689887 2.495450 8 1 0 2.172707 -0.298365 0.909955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092118 0.000000 3 C 2.186317 1.534606 0.000000 4 H 3.054790 2.186320 1.092118 0.000000 5 H 1.747699 1.092922 2.179113 2.396601 0.000000 6 H 1.771372 1.091556 2.192530 2.731418 1.759346 7 H 2.396593 2.179110 1.092923 1.747699 2.698672 8 H 2.731408 2.192525 1.091554 1.771374 3.063733 6 7 8 6 H 0.000000 7 H 3.063734 0.000000 8 H 2.431897 1.759346 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.9827037 19.8323281 19.7990448 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1369771072 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.74D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000552 0.000247 0.001381 Rot= 1.000000 -0.000021 0.000000 0.000052 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8564599199 A.U. after 6 cycles NFock= 6 Conv=0.44D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001186300 -0.000824766 -0.002955468 2 6 -0.001189481 0.001259535 0.002954815 3 6 -0.001175044 -0.001259541 0.002960419 4 1 0.001178045 0.000824799 -0.002959177 5 1 0.000000956 0.000000163 0.000000810 6 1 0.000000777 -0.000001331 -0.000000215 7 1 -0.000001021 -0.000000083 -0.000000187 8 1 -0.000000533 0.000001224 -0.000000998 ------------------------------------------------------------------- Cartesian Forces: Max 0.002960419 RMS 0.001370989 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002601093 RMS 0.000765879 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 419 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.99D-06 DEPred=-2.98D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.18D-02 DXNew= 5.0454D-01 6.5395D-02 Trust test= 1.00D+00 RLast= 2.18D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01242 0.05222 0.05335 0.05439 0.15969 Eigenvalues --- 0.16000 0.16000 0.16000 0.16064 0.16541 Eigenvalues --- 0.28272 0.34632 0.34636 0.34636 0.34636 Eigenvalues --- 0.34639 0.354621000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.24220894D-02 Quartic linear search produced a step of 0.00114. Iteration 1 RMS(Cart)= 0.00001205 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06380 0.00000 -0.00000 0.00000 0.00000 2.06380 R2 2.89998 0.00000 0.00000 0.00000 0.00000 2.89999 R3 2.06532 -0.00000 -0.00000 -0.00000 -0.00000 2.06532 R4 2.06274 -0.00000 -0.00000 -0.00000 -0.00000 2.06274 R5 2.06380 0.00000 -0.00000 0.00000 0.00000 2.06380 R6 2.06532 -0.00000 -0.00000 -0.00000 -0.00000 2.06532 R7 2.06274 -0.00000 -0.00000 0.00000 -0.00000 2.06274 A1 1.94725 -0.00002 0.00000 -0.00003 -0.00003 1.94722 A2 1.85408 0.00089 0.00000 0.00001 0.00001 1.85409 A3 1.89236 -0.00084 -0.00000 0.00001 0.00000 1.89237 A4 1.93633 0.00047 0.00000 -0.00000 -0.00000 1.93633 A5 1.95659 -0.00046 -0.00000 0.00000 0.00000 1.95659 A6 1.87265 0.00001 -0.00000 0.00002 0.00002 1.87267 A7 1.94725 -0.00002 0.00000 -0.00003 -0.00003 1.94722 A8 1.93633 0.00047 0.00000 -0.00000 -0.00000 1.93633 A9 1.95659 -0.00046 -0.00000 0.00000 0.00000 1.95659 A10 1.85408 0.00089 0.00000 0.00001 0.00001 1.85409 A11 1.89237 -0.00084 -0.00000 0.00001 0.00000 1.89237 A12 1.87265 0.00001 -0.00000 0.00002 0.00002 1.87267 D1 -2.63545 -0.00260 0.00000 0.00000 0.00000 -2.63545 D2 -0.57183 -0.00119 0.00001 -0.00001 -0.00000 -0.57183 D3 1.52144 -0.00117 0.00001 0.00001 0.00002 1.52145 D4 -0.57183 -0.00119 0.00001 -0.00001 -0.00000 -0.57183 D5 1.49180 0.00023 0.00001 -0.00002 -0.00001 1.49179 D6 -2.69813 0.00025 0.00001 0.00000 0.00001 -2.69811 D7 1.52144 -0.00117 0.00001 0.00001 0.00002 1.52146 D8 -2.69812 0.00025 0.00001 0.00000 0.00001 -2.69811 D9 -0.60486 0.00027 0.00001 0.00002 0.00003 -0.60482 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000033 0.001800 YES RMS Displacement 0.000012 0.001200 YES Predicted change in Energy=-7.964216D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0921 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5346 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0929 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0916 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0921 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0929 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0916 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.569 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.2311 -DE/DX = 0.0009 ! ! A3 A(1,2,6) 108.4245 -DE/DX = -0.0008 ! ! A4 A(3,2,5) 110.9438 -DE/DX = 0.0005 ! ! A5 A(3,2,6) 112.1045 -DE/DX = -0.0005 ! ! A6 A(5,2,6) 107.2949 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.5693 -DE/DX = 0.0 ! ! A8 A(2,3,7) 110.9435 -DE/DX = 0.0005 ! ! A9 A(2,3,8) 112.1042 -DE/DX = -0.0005 ! ! A10 A(4,3,7) 106.231 -DE/DX = 0.0009 ! ! A11 A(4,3,8) 108.4248 -DE/DX = -0.0008 ! ! A12 A(7,3,8) 107.295 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -151.0002 -DE/DX = -0.0026 ! ! D2 D(1,2,3,7) -32.7633 -DE/DX = -0.0012 ! ! D3 D(1,2,3,8) 87.1718 -DE/DX = -0.0012 ! ! D4 D(5,2,3,4) -32.7632 -DE/DX = -0.0012 ! ! D5 D(5,2,3,7) 85.4736 -DE/DX = 0.0002 ! ! D6 D(5,2,3,8) -154.5912 -DE/DX = 0.0002 ! ! D7 D(6,2,3,4) 87.1721 -DE/DX = -0.0012 ! ! D8 D(6,2,3,7) -154.591 -DE/DX = 0.0002 ! ! D9 D(6,2,3,8) -34.6559 -DE/DX = 0.0003 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00084847 RMS(Int)= 0.00126513 Iteration 2 RMS(Cart)= 0.00000106 RMS(Int)= 0.00126513 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126513 Iteration 1 RMS(Cart)= 0.00049876 RMS(Int)= 0.00074377 Iteration 2 RMS(Cart)= 0.00029328 RMS(Int)= 0.00082897 Iteration 3 RMS(Cart)= 0.00017245 RMS(Int)= 0.00094400 Iteration 4 RMS(Cart)= 0.00010141 RMS(Int)= 0.00102681 Iteration 5 RMS(Cart)= 0.00005963 RMS(Int)= 0.00107948 Iteration 6 RMS(Cart)= 0.00003506 RMS(Int)= 0.00111161 Iteration 7 RMS(Cart)= 0.00002062 RMS(Int)= 0.00113087 Iteration 8 RMS(Cart)= 0.00001212 RMS(Int)= 0.00114232 Iteration 9 RMS(Cart)= 0.00000713 RMS(Int)= 0.00114909 Iteration 10 RMS(Cart)= 0.00000419 RMS(Int)= 0.00115308 Iteration 11 RMS(Cart)= 0.00000247 RMS(Int)= 0.00115544 Iteration 12 RMS(Cart)= 0.00000145 RMS(Int)= 0.00115682 Iteration 13 RMS(Cart)= 0.00000085 RMS(Int)= 0.00115764 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.458397 -0.985436 1.174842 2 6 0 0.007847 -0.002147 1.082741 3 6 0 1.432818 0.002149 1.652351 4 1 0 1.707106 0.985436 2.040469 5 1 0 -0.633760 0.689573 1.634415 6 1 0 -0.017729 0.298133 0.033612 7 1 0 1.517347 -0.689572 2.494287 8 1 0 2.174530 -0.298135 0.909934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092119 0.000000 3 C 2.186329 1.534607 0.000000 4 H 3.053367 2.186332 1.092119 0.000000 5 H 1.745742 1.092922 2.177985 2.394174 0.000000 6 H 1.773173 1.091556 2.193630 2.734030 1.759343 7 H 2.394167 2.177982 1.092922 1.745741 2.696050 8 H 2.734020 2.193625 1.091555 1.773175 3.063811 6 7 8 6 H 0.000000 7 H 3.063812 0.000000 8 H 2.435052 1.759343 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.9849903 19.8352544 19.7961403 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1371408191 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.73D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000560 -0.000272 -0.001400 Rot= 1.000000 0.000023 -0.000000 -0.000057 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8564017299 A.U. after 6 cycles NFock= 6 Conv=0.30D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001299510 -0.000916413 -0.003261038 2 6 -0.001348396 0.001406459 0.003311219 3 6 -0.001305642 -0.001406460 0.003328166 4 1 0.001306682 0.000916436 -0.003258589 5 1 -0.000000395 0.000171018 -0.000081073 6 1 0.000014803 -0.000167639 0.000017626 7 1 0.000056412 -0.000170937 -0.000058575 8 1 -0.000022973 0.000167537 0.000002263 ------------------------------------------------------------------- Cartesian Forces: Max 0.003328166 RMS 0.001527218 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002894432 RMS 0.000854200 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 420 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01242 0.05205 0.05335 0.05455 0.15969 Eigenvalues --- 0.16000 0.16000 0.16000 0.16064 0.16541 Eigenvalues --- 0.28272 0.34632 0.34636 0.34636 0.34636 Eigenvalues --- 0.34639 0.354621000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.02739452D-06 EMin= 1.24197101D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00327830 RMS(Int)= 0.00000861 Iteration 2 RMS(Cart)= 0.00000781 RMS(Int)= 0.00000170 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000170 Iteration 1 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06381 -0.00000 0.00000 -0.00003 -0.00003 2.06377 R2 2.89999 0.00004 0.00000 0.00034 0.00034 2.90032 R3 2.06532 0.00007 0.00000 -0.00002 -0.00002 2.06530 R4 2.06274 -0.00006 0.00000 -0.00003 -0.00003 2.06271 R5 2.06381 -0.00000 0.00000 -0.00003 -0.00003 2.06377 R6 2.06532 0.00007 0.00000 -0.00002 -0.00002 2.06530 R7 2.06274 -0.00006 0.00000 -0.00003 -0.00003 2.06271 A1 1.94726 -0.00000 0.00000 0.00009 0.00008 1.94735 A2 1.85110 0.00103 0.00000 0.00282 0.00282 1.85392 A3 1.89519 -0.00097 0.00000 -0.00285 -0.00286 1.89233 A4 1.93476 0.00054 0.00000 0.00165 0.00165 1.93641 A5 1.95815 -0.00053 0.00000 -0.00145 -0.00145 1.95670 A6 1.87264 -0.00000 0.00000 -0.00011 -0.00011 1.87254 A7 1.94727 -0.00000 0.00000 0.00009 0.00008 1.94735 A8 1.93476 0.00054 0.00000 0.00165 0.00165 1.93641 A9 1.95814 -0.00053 0.00000 -0.00145 -0.00145 1.95669 A10 1.85110 0.00103 0.00000 0.00282 0.00282 1.85392 A11 1.89519 -0.00097 0.00000 -0.00285 -0.00286 1.89234 A12 1.87265 -0.00000 0.00000 -0.00011 -0.00011 1.87254 D1 -2.62673 -0.00289 0.00000 0.00000 0.00000 -2.62672 D2 -0.56786 -0.00126 0.00000 0.00466 0.00467 -0.56319 D3 1.52537 -0.00124 0.00000 0.00469 0.00469 1.53006 D4 -0.56785 -0.00126 0.00000 0.00466 0.00467 -0.56319 D5 1.49102 0.00038 0.00000 0.00933 0.00933 1.50035 D6 -2.69895 0.00039 0.00000 0.00935 0.00935 -2.68959 D7 1.52537 -0.00124 0.00000 0.00469 0.00469 1.53006 D8 -2.69894 0.00039 0.00000 0.00935 0.00935 -2.68959 D9 -0.60572 0.00041 0.00000 0.00938 0.00938 -0.59634 Item Value Threshold Converged? Maximum Force 0.000127 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.007435 0.001800 NO RMS Displacement 0.003278 0.001200 NO Predicted change in Energy=-2.999779D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.459401 -0.984975 1.175959 2 6 0 0.007235 -0.001876 1.084029 3 6 0 1.432373 0.001878 1.653705 4 1 0 1.707063 0.984976 2.041970 5 1 0 -0.634331 0.693026 1.631713 6 1 0 -0.016140 0.294199 0.033671 7 1 0 1.519622 -0.693024 2.492724 8 1 0 2.173338 -0.294201 0.908881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092102 0.000000 3 C 2.186534 1.534785 0.000000 4 H 3.053564 2.186537 1.092102 0.000000 5 H 1.747570 1.092910 2.179320 2.394926 0.000000 6 H 1.771324 1.091539 2.192750 2.734935 1.759250 7 H 2.394919 2.179317 1.092910 1.747569 2.702219 8 H 2.734925 2.192745 1.091538 1.771326 3.062696 6 7 8 6 H 0.000000 7 H 3.062697 0.000000 8 H 2.430230 1.759251 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.9910191 19.8283693 19.7944253 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1348977171 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.73D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000554 0.000253 0.001386 Rot= 1.000000 -0.000021 -0.000000 0.000053 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8564047372 A.U. after 6 cycles NFock= 6 Conv=0.44D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001189220 -0.000841643 -0.002962555 2 6 -0.001192418 0.001285297 0.002961894 3 6 -0.001177795 -0.001285303 0.002967576 4 1 0.001180816 0.000841678 -0.002966326 5 1 0.000000969 0.000000173 0.000000821 6 1 0.000000788 -0.000001347 -0.000000221 7 1 -0.000001044 -0.000000090 -0.000000183 8 1 -0.000000535 0.000001234 -0.000001005 ------------------------------------------------------------------- Cartesian Forces: Max 0.002967576 RMS 0.001376795 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002610376 RMS 0.000768585 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 420 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.01D-06 DEPred=-3.00D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.19D-02 DXNew= 5.0454D-01 6.5688D-02 Trust test= 1.00D+00 RLast= 2.19D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01239 0.05221 0.05334 0.05438 0.15969 Eigenvalues --- 0.16000 0.16000 0.16000 0.16064 0.16541 Eigenvalues --- 0.28272 0.34632 0.34636 0.34636 0.34636 Eigenvalues --- 0.34639 0.354631000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.23867498D-02 Quartic linear search produced a step of 0.00116. Iteration 1 RMS(Cart)= 0.00001220 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06377 0.00000 -0.00000 0.00000 0.00000 2.06377 R2 2.90032 0.00000 0.00000 0.00000 0.00000 2.90032 R3 2.06530 -0.00000 -0.00000 -0.00000 -0.00000 2.06530 R4 2.06271 -0.00000 -0.00000 0.00000 -0.00000 2.06271 R5 2.06377 0.00000 -0.00000 0.00000 0.00000 2.06377 R6 2.06530 -0.00000 -0.00000 -0.00000 -0.00000 2.06530 R7 2.06271 -0.00000 -0.00000 0.00000 -0.00000 2.06271 A1 1.94735 -0.00002 0.00000 -0.00003 -0.00003 1.94732 A2 1.85392 0.00090 0.00000 0.00001 0.00001 1.85393 A3 1.89233 -0.00084 -0.00000 0.00001 0.00000 1.89233 A4 1.93641 0.00047 0.00000 -0.00000 -0.00000 1.93641 A5 1.95670 -0.00047 -0.00000 0.00000 -0.00000 1.95670 A6 1.87254 0.00001 -0.00000 0.00002 0.00002 1.87255 A7 1.94735 -0.00002 0.00000 -0.00003 -0.00003 1.94732 A8 1.93641 0.00047 0.00000 -0.00000 -0.00000 1.93641 A9 1.95669 -0.00047 -0.00000 0.00000 -0.00000 1.95669 A10 1.85392 0.00090 0.00000 0.00001 0.00001 1.85393 A11 1.89234 -0.00084 -0.00000 0.00001 0.00000 1.89234 A12 1.87254 0.00001 -0.00000 0.00002 0.00002 1.87256 D1 -2.62672 -0.00261 0.00000 0.00000 0.00000 -2.62672 D2 -0.56319 -0.00119 0.00001 -0.00001 -0.00000 -0.56319 D3 1.53006 -0.00117 0.00001 0.00001 0.00002 1.53008 D4 -0.56319 -0.00119 0.00001 -0.00001 -0.00000 -0.56319 D5 1.50035 0.00023 0.00001 -0.00002 -0.00001 1.50034 D6 -2.68959 0.00025 0.00001 0.00000 0.00001 -2.68958 D7 1.53006 -0.00117 0.00001 0.00001 0.00002 1.53008 D8 -2.68959 0.00025 0.00001 0.00000 0.00001 -2.68957 D9 -0.59634 0.00027 0.00001 0.00002 0.00003 -0.59631 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000034 0.001800 YES RMS Displacement 0.000012 0.001200 YES Predicted change in Energy=-7.984745D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0921 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5348 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0929 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0915 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0921 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0929 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0915 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.5747 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.2218 -DE/DX = 0.0009 ! ! A3 A(1,2,6) 108.4226 -DE/DX = -0.0008 ! ! A4 A(3,2,5) 110.9484 -DE/DX = 0.0005 ! ! A5 A(3,2,6) 112.1105 -DE/DX = -0.0005 ! ! A6 A(5,2,6) 107.2885 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.5749 -DE/DX = 0.0 ! ! A8 A(2,3,7) 110.9482 -DE/DX = 0.0005 ! ! A9 A(2,3,8) 112.1102 -DE/DX = -0.0005 ! ! A10 A(4,3,7) 106.2217 -DE/DX = 0.0009 ! ! A11 A(4,3,8) 108.4229 -DE/DX = -0.0008 ! ! A12 A(7,3,8) 107.2886 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -150.5002 -DE/DX = -0.0026 ! ! D2 D(1,2,3,7) -32.2684 -DE/DX = -0.0012 ! ! D3 D(1,2,3,8) 87.6658 -DE/DX = -0.0012 ! ! D4 D(5,2,3,4) -32.2683 -DE/DX = -0.0012 ! ! D5 D(5,2,3,7) 85.9635 -DE/DX = 0.0002 ! ! D6 D(5,2,3,8) -154.1023 -DE/DX = 0.0002 ! ! D7 D(6,2,3,4) 87.6662 -DE/DX = -0.0012 ! ! D8 D(6,2,3,7) -154.1021 -DE/DX = 0.0002 ! ! D9 D(6,2,3,8) -34.1678 -DE/DX = 0.0003 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00084813 RMS(Int)= 0.00126510 Iteration 2 RMS(Cart)= 0.00000106 RMS(Int)= 0.00126510 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126510 Iteration 1 RMS(Cart)= 0.00049854 RMS(Int)= 0.00074371 Iteration 2 RMS(Cart)= 0.00029313 RMS(Int)= 0.00082891 Iteration 3 RMS(Cart)= 0.00017236 RMS(Int)= 0.00094393 Iteration 4 RMS(Cart)= 0.00010134 RMS(Int)= 0.00102672 Iteration 5 RMS(Cart)= 0.00005959 RMS(Int)= 0.00107938 Iteration 6 RMS(Cart)= 0.00003504 RMS(Int)= 0.00111150 Iteration 7 RMS(Cart)= 0.00002060 RMS(Int)= 0.00113076 Iteration 8 RMS(Cart)= 0.00001211 RMS(Int)= 0.00114220 Iteration 9 RMS(Cart)= 0.00000712 RMS(Int)= 0.00114896 Iteration 10 RMS(Cart)= 0.00000419 RMS(Int)= 0.00115296 Iteration 11 RMS(Cart)= 0.00000246 RMS(Int)= 0.00115531 Iteration 12 RMS(Cart)= 0.00000145 RMS(Int)= 0.00115669 Iteration 13 RMS(Cart)= 0.00000085 RMS(Int)= 0.00115751 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.460120 -0.984285 1.178737 2 6 0 0.007768 -0.002173 1.082697 3 6 0 1.432905 0.002175 1.652373 4 1 0 1.705669 0.984286 2.044478 5 1 0 -0.632827 0.692706 1.631543 6 1 0 -0.017446 0.293964 0.032399 7 1 0 1.518650 -0.692705 2.491564 8 1 0 2.175161 -0.293966 0.908860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092103 0.000000 3 C 2.186545 1.534785 0.000000 4 H 3.052118 2.186548 1.092102 0.000000 5 H 1.745613 1.092910 2.178192 2.392509 0.000000 6 H 1.773125 1.091539 2.193850 2.737541 1.759247 7 H 2.392502 2.178189 1.092910 1.745612 2.699603 8 H 2.737532 2.193845 1.091538 1.773127 3.062776 6 7 8 6 H 0.000000 7 H 3.062777 0.000000 8 H 2.433388 1.759248 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.9933016 19.8313417 19.7914795 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1350626061 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.73D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000559 -0.000277 -0.001398 Rot= 1.000000 0.000023 -0.000000 -0.000058 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8563463545 A.U. after 6 cycles NFock= 6 Conv=0.30D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001302252 -0.000934647 -0.003267570 2 6 -0.001351355 0.001434994 0.003318081 3 6 -0.001308231 -0.001434997 0.003335179 4 1 0.001309199 0.000934673 -0.003265213 5 1 -0.000000286 0.000170882 -0.000082106 6 1 0.000014737 -0.000167656 0.000018253 7 1 0.000057037 -0.000170798 -0.000059393 8 1 -0.000023354 0.000167548 0.000002769 ------------------------------------------------------------------- Cartesian Forces: Max 0.003335179 RMS 0.001533161 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002903749 RMS 0.000856912 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 421 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01238 0.05203 0.05334 0.05454 0.15969 Eigenvalues --- 0.16000 0.16000 0.16000 0.16064 0.16541 Eigenvalues --- 0.28272 0.34632 0.34636 0.34636 0.34636 Eigenvalues --- 0.34639 0.354631000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.06451179D-06 EMin= 1.23843598D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00329236 RMS(Int)= 0.00000868 Iteration 2 RMS(Cart)= 0.00000788 RMS(Int)= 0.00000171 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000171 Iteration 1 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06377 -0.00000 0.00000 -0.00003 -0.00003 2.06374 R2 2.90032 0.00004 0.00000 0.00034 0.00034 2.90066 R3 2.06530 0.00007 0.00000 -0.00002 -0.00002 2.06528 R4 2.06271 -0.00006 0.00000 -0.00003 -0.00003 2.06268 R5 2.06377 -0.00000 0.00000 -0.00003 -0.00003 2.06374 R6 2.06530 0.00007 0.00000 -0.00002 -0.00002 2.06528 R7 2.06271 -0.00006 0.00000 -0.00003 -0.00003 2.06268 A1 1.94736 -0.00000 0.00000 0.00009 0.00008 1.94744 A2 1.85094 0.00103 0.00000 0.00284 0.00283 1.85377 A3 1.89515 -0.00097 0.00000 -0.00287 -0.00287 1.89229 A4 1.93485 0.00055 0.00000 0.00166 0.00166 1.93650 A5 1.95825 -0.00054 0.00000 -0.00145 -0.00146 1.95680 A6 1.87253 -0.00000 0.00000 -0.00011 -0.00011 1.87243 A7 1.94736 -0.00000 0.00000 0.00009 0.00008 1.94745 A8 1.93484 0.00055 0.00000 0.00166 0.00166 1.93650 A9 1.95825 -0.00054 0.00000 -0.00145 -0.00145 1.95679 A10 1.85094 0.00103 0.00000 0.00284 0.00283 1.85377 A11 1.89516 -0.00097 0.00000 -0.00287 -0.00287 1.89229 A12 1.87253 -0.00000 0.00000 -0.00011 -0.00011 1.87243 D1 -2.61800 -0.00290 0.00000 0.00000 0.00000 -2.61800 D2 -0.55922 -0.00126 0.00000 0.00468 0.00469 -0.55453 D3 1.53399 -0.00125 0.00000 0.00471 0.00471 1.53870 D4 -0.55922 -0.00126 0.00000 0.00468 0.00469 -0.55453 D5 1.49957 0.00038 0.00000 0.00937 0.00937 1.50894 D6 -2.69041 0.00039 0.00000 0.00940 0.00940 -2.68102 D7 1.53400 -0.00125 0.00000 0.00471 0.00471 1.53871 D8 -2.69041 0.00039 0.00000 0.00940 0.00940 -2.68101 D9 -0.59720 0.00041 0.00000 0.00942 0.00942 -0.58778 Item Value Threshold Converged? Maximum Force 0.000127 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.007469 0.001800 NO RMS Displacement 0.003292 0.001200 NO Predicted change in Energy=-3.018305D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.461134 -0.983815 1.179856 2 6 0 0.007154 -0.001895 1.083988 3 6 0 1.432460 0.001897 1.653732 4 1 0 1.705632 0.983815 2.045988 5 1 0 -0.633390 0.696165 1.628818 6 1 0 -0.015856 0.290012 0.032474 7 1 0 1.520937 -0.696164 2.489978 8 1 0 2.173958 -0.290014 0.907818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092085 0.000000 3 C 2.186752 1.534965 0.000000 4 H 3.052315 2.186754 1.092085 0.000000 5 H 1.747448 1.092897 2.179533 2.393282 0.000000 6 H 1.771269 1.091523 2.192967 2.738452 1.759154 7 H 2.393275 2.179530 1.092898 1.747446 2.705790 8 H 2.738443 2.192963 1.091521 1.771270 3.061632 6 7 8 6 H 0.000000 7 H 3.061633 0.000000 8 H 2.428567 1.759154 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.9993697 19.8243748 19.7897910 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1328050978 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.73D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000556 0.000259 0.001391 Rot= 1.000000 -0.000022 -0.000000 0.000054 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8563493804 A.U. after 6 cycles NFock= 6 Conv=0.45D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001191316 -0.000858032 -0.002967589 2 6 -0.001194529 0.001310315 0.002966920 3 6 -0.001179733 -0.001310322 0.002972676 4 1 0.001182769 0.000858070 -0.002971420 5 1 0.000000981 0.000000185 0.000000829 6 1 0.000000798 -0.000001362 -0.000000228 7 1 -0.000001067 -0.000000096 -0.000000178 8 1 -0.000000537 0.000001243 -0.000001010 ------------------------------------------------------------------- Cartesian Forces: Max 0.002972676 RMS 0.001381704 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002617918 RMS 0.000770778 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 421 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.03D-06 DEPred=-3.02D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.20D-02 DXNew= 5.0454D-01 6.5985D-02 Trust test= 1.00D+00 RLast= 2.20D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01235 0.05219 0.05333 0.05438 0.15969 Eigenvalues --- 0.16000 0.16000 0.16000 0.16064 0.16541 Eigenvalues --- 0.28272 0.34632 0.34636 0.34636 0.34636 Eigenvalues --- 0.34639 0.354641000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.23513899D-02 Quartic linear search produced a step of 0.00118. Iteration 1 RMS(Cart)= 0.00001234 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06374 0.00000 -0.00000 0.00000 0.00000 2.06374 R2 2.90066 0.00000 0.00000 0.00000 0.00000 2.90066 R3 2.06528 -0.00000 -0.00000 -0.00000 -0.00000 2.06528 R4 2.06268 -0.00000 -0.00000 0.00000 0.00000 2.06268 R5 2.06374 0.00000 -0.00000 0.00000 0.00000 2.06374 R6 2.06528 -0.00000 -0.00000 -0.00000 -0.00000 2.06528 R7 2.06268 -0.00000 -0.00000 0.00000 0.00000 2.06268 A1 1.94744 -0.00002 0.00000 -0.00003 -0.00003 1.94742 A2 1.85377 0.00090 0.00000 0.00001 0.00001 1.85378 A3 1.89229 -0.00085 -0.00000 0.00001 0.00000 1.89229 A4 1.93650 0.00047 0.00000 -0.00000 -0.00000 1.93650 A5 1.95680 -0.00047 -0.00000 0.00000 -0.00000 1.95680 A6 1.87243 0.00001 -0.00000 0.00002 0.00002 1.87244 A7 1.94745 -0.00002 0.00000 -0.00003 -0.00003 1.94742 A8 1.93650 0.00047 0.00000 -0.00000 -0.00000 1.93650 A9 1.95679 -0.00047 -0.00000 0.00000 -0.00000 1.95679 A10 1.85377 0.00090 0.00000 0.00001 0.00001 1.85378 A11 1.89229 -0.00085 -0.00000 0.00001 0.00000 1.89229 A12 1.87243 0.00001 -0.00000 0.00002 0.00002 1.87244 D1 -2.61800 -0.00262 0.00000 0.00000 0.00000 -2.61800 D2 -0.55453 -0.00119 0.00001 -0.00001 -0.00000 -0.55453 D3 1.53870 -0.00117 0.00001 0.00001 0.00002 1.53872 D4 -0.55453 -0.00119 0.00001 -0.00001 -0.00000 -0.55453 D5 1.50894 0.00023 0.00001 -0.00002 -0.00001 1.50893 D6 -2.68102 0.00025 0.00001 0.00000 0.00001 -2.68100 D7 1.53871 -0.00117 0.00001 0.00001 0.00002 1.53873 D8 -2.68101 0.00025 0.00001 0.00000 0.00001 -2.68100 D9 -0.58778 0.00027 0.00001 0.00002 0.00004 -0.58774 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000034 0.001800 YES RMS Displacement 0.000012 0.001200 YES Predicted change in Energy=-7.999786D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0921 -DE/DX = 0.0 ! ! R2 R(2,3) 1.535 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0929 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0915 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0921 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0929 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0915 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.5803 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.2131 -DE/DX = 0.0009 ! ! A3 A(1,2,6) 108.42 -DE/DX = -0.0008 ! ! A4 A(3,2,5) 110.9534 -DE/DX = 0.0005 ! ! A5 A(3,2,6) 112.1162 -DE/DX = -0.0005 ! ! A6 A(5,2,6) 107.2821 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.5806 -DE/DX = 0.0 ! ! A8 A(2,3,7) 110.9532 -DE/DX = 0.0005 ! ! A9 A(2,3,8) 112.1159 -DE/DX = -0.0005 ! ! A10 A(4,3,7) 106.213 -DE/DX = 0.0009 ! ! A11 A(4,3,8) 108.4203 -DE/DX = -0.0008 ! ! A12 A(7,3,8) 107.2822 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -150.0002 -DE/DX = -0.0026 ! ! D2 D(1,2,3,7) -31.7723 -DE/DX = -0.0012 ! ! D3 D(1,2,3,8) 88.1611 -DE/DX = -0.0012 ! ! D4 D(5,2,3,4) -31.7722 -DE/DX = -0.0012 ! ! D5 D(5,2,3,7) 86.4557 -DE/DX = 0.0002 ! ! D6 D(5,2,3,8) -153.6109 -DE/DX = 0.0003 ! ! D7 D(6,2,3,4) 88.1614 -DE/DX = -0.0012 ! ! D8 D(6,2,3,7) -153.6107 -DE/DX = 0.0003 ! ! D9 D(6,2,3,8) -33.6773 -DE/DX = 0.0003 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00084779 RMS(Int)= 0.00126506 Iteration 2 RMS(Cart)= 0.00000106 RMS(Int)= 0.00126506 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126506 Iteration 1 RMS(Cart)= 0.00049831 RMS(Int)= 0.00074366 Iteration 2 RMS(Cart)= 0.00029298 RMS(Int)= 0.00082885 Iteration 3 RMS(Cart)= 0.00017226 RMS(Int)= 0.00094386 Iteration 4 RMS(Cart)= 0.00010128 RMS(Int)= 0.00102664 Iteration 5 RMS(Cart)= 0.00005955 RMS(Int)= 0.00107928 Iteration 6 RMS(Cart)= 0.00003501 RMS(Int)= 0.00111139 Iteration 7 RMS(Cart)= 0.00002059 RMS(Int)= 0.00113064 Iteration 8 RMS(Cart)= 0.00001210 RMS(Int)= 0.00114208 Iteration 9 RMS(Cart)= 0.00000712 RMS(Int)= 0.00114884 Iteration 10 RMS(Cart)= 0.00000418 RMS(Int)= 0.00115283 Iteration 11 RMS(Cart)= 0.00000246 RMS(Int)= 0.00115518 Iteration 12 RMS(Cart)= 0.00000145 RMS(Int)= 0.00115656 Iteration 13 RMS(Cart)= 0.00000085 RMS(Int)= 0.00115738 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.461845 -0.983114 1.182633 2 6 0 0.007687 -0.002198 1.082658 3 6 0 1.432991 0.002200 1.652401 4 1 0 1.704234 0.983114 2.048490 5 1 0 -0.631892 0.695842 1.628647 6 1 0 -0.017163 0.289773 0.031203 7 1 0 1.519969 -0.695840 2.488822 8 1 0 2.175781 -0.289775 0.907798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092086 0.000000 3 C 2.186763 1.534966 0.000000 4 H 3.050846 2.186765 1.092086 0.000000 5 H 1.745491 1.092897 2.178405 2.390874 0.000000 6 H 1.773069 1.091523 2.194067 2.741054 1.759151 7 H 2.390867 2.178402 1.092897 1.745490 2.703181 8 H 2.741044 2.194062 1.091521 1.773071 3.061714 6 7 8 6 H 0.000000 7 H 3.061715 0.000000 8 H 2.431727 1.759152 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.0016467 19.8273930 19.7868040 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1329710648 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.73D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000558 -0.000281 -0.001397 Rot= 1.000000 0.000023 -0.000000 -0.000059 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8562908420 A.U. after 6 cycles NFock= 6 Conv=0.30D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001304176 -0.000952384 -0.003272040 2 6 -0.001353475 0.001462800 0.003322890 3 6 -0.001310011 -0.001462804 0.003340129 4 1 0.001310887 0.000952415 -0.003269780 5 1 -0.000000176 0.000170739 -0.000083143 6 1 0.000014676 -0.000167675 0.000018881 7 1 0.000057664 -0.000170651 -0.000060213 8 1 -0.000023740 0.000167561 0.000003275 ------------------------------------------------------------------- Cartesian Forces: Max 0.003340129 RMS 0.001538212 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002911325 RMS 0.000859112 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 422 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01235 0.05202 0.05333 0.05454 0.15969 Eigenvalues --- 0.16000 0.16000 0.16000 0.16064 0.16541 Eigenvalues --- 0.28272 0.34632 0.34636 0.34636 0.34636 Eigenvalues --- 0.34639 0.354641000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.10202929D-06 EMin= 1.23489904D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00330652 RMS(Int)= 0.00000876 Iteration 2 RMS(Cart)= 0.00000795 RMS(Int)= 0.00000173 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000173 Iteration 1 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06374 -0.00000 0.00000 -0.00003 -0.00003 2.06371 R2 2.90066 0.00004 0.00000 0.00034 0.00034 2.90101 R3 2.06528 0.00007 0.00000 -0.00003 -0.00003 2.06525 R4 2.06268 -0.00006 0.00000 -0.00003 -0.00003 2.06265 R5 2.06374 -0.00000 0.00000 -0.00003 -0.00003 2.06371 R6 2.06528 0.00007 0.00000 -0.00003 -0.00003 2.06525 R7 2.06268 -0.00006 0.00000 -0.00003 -0.00003 2.06265 A1 1.94746 -0.00000 0.00000 0.00009 0.00008 1.94754 A2 1.85079 0.00103 0.00000 0.00285 0.00284 1.85363 A3 1.89511 -0.00098 0.00000 -0.00288 -0.00288 1.89223 A4 1.93493 0.00055 0.00000 0.00167 0.00167 1.93660 A5 1.95835 -0.00054 0.00000 -0.00146 -0.00146 1.95689 A6 1.87242 -0.00000 0.00000 -0.00011 -0.00011 1.87231 A7 1.94746 -0.00000 0.00000 0.00009 0.00008 1.94755 A8 1.93493 0.00055 0.00000 0.00167 0.00167 1.93660 A9 1.95834 -0.00054 0.00000 -0.00146 -0.00146 1.95688 A10 1.85079 0.00103 0.00000 0.00285 0.00284 1.85363 A11 1.89511 -0.00098 0.00000 -0.00288 -0.00288 1.89223 A12 1.87242 -0.00000 0.00000 -0.00011 -0.00011 1.87232 D1 -2.60927 -0.00291 0.00000 0.00000 0.00000 -2.60927 D2 -0.55056 -0.00126 0.00000 0.00471 0.00471 -0.54585 D3 1.54263 -0.00125 0.00000 0.00473 0.00473 1.54737 D4 -0.55056 -0.00126 0.00000 0.00471 0.00471 -0.54585 D5 1.50816 0.00038 0.00000 0.00941 0.00941 1.51757 D6 -2.68183 0.00040 0.00000 0.00944 0.00944 -2.67240 D7 1.54264 -0.00125 0.00000 0.00473 0.00473 1.54737 D8 -2.68183 0.00040 0.00000 0.00944 0.00944 -2.67239 D9 -0.58864 0.00041 0.00000 0.00947 0.00946 -0.57917 Item Value Threshold Converged? Maximum Force 0.000127 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.007503 0.001800 NO RMS Displacement 0.003306 0.001200 NO Predicted change in Energy=-3.037042D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.462869 -0.982634 1.183753 2 6 0 0.007070 -0.001913 1.083954 3 6 0 1.432544 0.001915 1.653765 4 1 0 1.704203 0.982634 2.050007 5 1 0 -0.632447 0.699307 1.625899 6 1 0 -0.015571 0.285802 0.031294 7 1 0 1.522266 -0.699305 2.487213 8 1 0 2.174565 -0.285804 0.906767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092069 0.000000 3 C 2.186970 1.535146 0.000000 4 H 3.051044 2.186973 1.092069 0.000000 5 H 1.747333 1.092884 2.179752 2.391667 0.000000 6 H 1.771205 1.091507 2.193181 2.741970 1.759058 7 H 2.391661 2.179750 1.092884 1.747332 2.709385 8 H 2.741961 2.193176 1.091505 1.771207 3.060541 6 7 8 6 H 0.000000 7 H 3.060542 0.000000 8 H 2.426908 1.759058 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.0077501 19.8203466 19.7851451 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1307005491 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.73D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000558 0.000265 0.001396 Rot= 1.000000 -0.000022 -0.000000 0.000055 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8562938867 A.U. after 6 cycles NFock= 6 Conv=0.45D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001192581 -0.000873899 -0.002970556 2 6 -0.001195806 0.001334535 0.002969880 3 6 -0.001180849 -0.001334543 0.002975705 4 1 0.001183899 0.000873940 -0.002974445 5 1 0.000000994 0.000000197 0.000000836 6 1 0.000000809 -0.000001379 -0.000000235 7 1 -0.000001089 -0.000000101 -0.000000172 8 1 -0.000000538 0.000001250 -0.000001013 ------------------------------------------------------------------- Cartesian Forces: Max 0.002975705 RMS 0.001385704 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002623702 RMS 0.000772453 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 422 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.04D-06 DEPred=-3.04D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.21D-02 DXNew= 5.0454D-01 6.6284D-02 Trust test= 1.00D+00 RLast= 2.21D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01232 0.05218 0.05333 0.05437 0.15969 Eigenvalues --- 0.16000 0.16000 0.16000 0.16064 0.16541 Eigenvalues --- 0.28272 0.34632 0.34636 0.34636 0.34636 Eigenvalues --- 0.34639 0.354651000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.23160365D-02 Quartic linear search produced a step of 0.00120. Iteration 1 RMS(Cart)= 0.00001248 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06371 0.00000 -0.00000 0.00000 0.00000 2.06371 R2 2.90101 0.00000 0.00000 0.00000 0.00000 2.90101 R3 2.06525 -0.00000 -0.00000 -0.00000 -0.00000 2.06525 R4 2.06265 -0.00000 -0.00000 0.00000 0.00000 2.06265 R5 2.06371 0.00000 -0.00000 0.00000 0.00000 2.06371 R6 2.06525 -0.00000 -0.00000 -0.00000 -0.00000 2.06525 R7 2.06265 -0.00000 -0.00000 0.00000 0.00000 2.06265 A1 1.94754 -0.00002 0.00000 -0.00003 -0.00003 1.94751 A2 1.85363 0.00090 0.00000 0.00001 0.00001 1.85364 A3 1.89223 -0.00085 -0.00000 0.00001 0.00000 1.89223 A4 1.93660 0.00047 0.00000 -0.00000 -0.00000 1.93660 A5 1.95689 -0.00047 -0.00000 0.00000 -0.00000 1.95689 A6 1.87231 0.00001 -0.00000 0.00002 0.00002 1.87233 A7 1.94755 -0.00002 0.00000 -0.00003 -0.00003 1.94752 A8 1.93660 0.00047 0.00000 -0.00000 -0.00000 1.93659 A9 1.95688 -0.00047 -0.00000 0.00000 -0.00000 1.95688 A10 1.85363 0.00090 0.00000 0.00001 0.00001 1.85364 A11 1.89223 -0.00085 -0.00000 0.00001 0.00000 1.89223 A12 1.87232 0.00001 -0.00000 0.00002 0.00002 1.87233 D1 -2.60927 -0.00262 0.00000 0.00000 0.00000 -2.60927 D2 -0.54585 -0.00120 0.00001 -0.00001 -0.00000 -0.54585 D3 1.54737 -0.00118 0.00001 0.00001 0.00002 1.54739 D4 -0.54585 -0.00120 0.00001 -0.00001 -0.00000 -0.54585 D5 1.51757 0.00023 0.00001 -0.00002 -0.00001 1.51756 D6 -2.67240 0.00025 0.00001 0.00000 0.00001 -2.67238 D7 1.54737 -0.00118 0.00001 0.00001 0.00002 1.54739 D8 -2.67239 0.00025 0.00001 0.00000 0.00001 -2.67238 D9 -0.57917 0.00027 0.00001 0.00002 0.00004 -0.57914 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000034 0.001800 YES RMS Displacement 0.000013 0.001200 YES Predicted change in Energy=-8.009303D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0921 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5351 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0929 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0915 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0921 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0929 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0915 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.586 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.2052 -DE/DX = 0.0009 ! ! A3 A(1,2,6) 108.4166 -DE/DX = -0.0008 ! ! A4 A(3,2,5) 110.9589 -DE/DX = 0.0005 ! ! A5 A(3,2,6) 112.1214 -DE/DX = -0.0005 ! ! A6 A(5,2,6) 107.2757 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.5862 -DE/DX = 0.0 ! ! A8 A(2,3,7) 110.9587 -DE/DX = 0.0005 ! ! A9 A(2,3,8) 112.1212 -DE/DX = -0.0005 ! ! A10 A(4,3,7) 106.2051 -DE/DX = 0.0009 ! ! A11 A(4,3,8) 108.4169 -DE/DX = -0.0008 ! ! A12 A(7,3,8) 107.2758 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -149.5002 -DE/DX = -0.0026 ! ! D2 D(1,2,3,7) -31.275 -DE/DX = -0.0012 ! ! D3 D(1,2,3,8) 88.6576 -DE/DX = -0.0012 ! ! D4 D(5,2,3,4) -31.2748 -DE/DX = -0.0012 ! ! D5 D(5,2,3,7) 86.9504 -DE/DX = 0.0002 ! ! D6 D(5,2,3,8) -153.1171 -DE/DX = 0.0003 ! ! D7 D(6,2,3,4) 88.6579 -DE/DX = -0.0012 ! ! D8 D(6,2,3,7) -153.1169 -DE/DX = 0.0003 ! ! D9 D(6,2,3,8) -33.1843 -DE/DX = 0.0003 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00084744 RMS(Int)= 0.00126503 Iteration 2 RMS(Cart)= 0.00000107 RMS(Int)= 0.00126503 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126503 Iteration 1 RMS(Cart)= 0.00049808 RMS(Int)= 0.00074360 Iteration 2 RMS(Cart)= 0.00029283 RMS(Int)= 0.00082879 Iteration 3 RMS(Cart)= 0.00017216 RMS(Int)= 0.00094378 Iteration 4 RMS(Cart)= 0.00010122 RMS(Int)= 0.00102655 Iteration 5 RMS(Cart)= 0.00005951 RMS(Int)= 0.00107918 Iteration 6 RMS(Cart)= 0.00003499 RMS(Int)= 0.00111128 Iteration 7 RMS(Cart)= 0.00002057 RMS(Int)= 0.00113052 Iteration 8 RMS(Cart)= 0.00001209 RMS(Int)= 0.00114196 Iteration 9 RMS(Cart)= 0.00000711 RMS(Int)= 0.00114872 Iteration 10 RMS(Cart)= 0.00000418 RMS(Int)= 0.00115270 Iteration 11 RMS(Cart)= 0.00000246 RMS(Int)= 0.00115505 Iteration 12 RMS(Cart)= 0.00000145 RMS(Int)= 0.00115644 Iteration 13 RMS(Cart)= 0.00000085 RMS(Int)= 0.00115725 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.463574 -0.981922 1.186529 2 6 0 0.007602 -0.002221 1.082626 3 6 0 1.433075 0.002223 1.652436 4 1 0 1.702800 0.981922 2.052504 5 1 0 -0.630955 0.698979 1.625727 6 1 0 -0.016879 0.285558 0.030024 7 1 0 1.521304 -0.698978 2.486060 8 1 0 2.176388 -0.285560 0.906748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092070 0.000000 3 C 2.186981 1.535147 0.000000 4 H 3.049553 2.186984 1.092070 0.000000 5 H 1.745377 1.092884 2.178624 2.389269 0.000000 6 H 1.773005 1.091507 2.194280 2.744566 1.759055 7 H 2.389263 2.178621 1.092884 1.745375 2.706783 8 H 2.744557 2.194276 1.091505 1.773007 3.060624 6 7 8 6 H 0.000000 7 H 3.060626 0.000000 8 H 2.430070 1.759055 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.0100199 19.8234103 19.7821172 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1308674940 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.73D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000558 -0.000286 -0.001395 Rot= 1.000000 0.000024 -0.000000 -0.000060 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8562352297 A.U. after 6 cycles NFock= 6 Conv=0.30D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001305275 -0.000969590 -0.003274434 2 6 -0.001354752 0.001489824 0.003325632 3 6 -0.001310978 -0.001489830 0.003343000 4 1 0.001311741 0.000969626 -0.003272275 5 1 -0.000000065 0.000170588 -0.000084184 6 1 0.000014618 -0.000167697 0.000019512 7 1 0.000058292 -0.000170494 -0.000061034 8 1 -0.000024131 0.000167574 0.000003782 ------------------------------------------------------------------- Cartesian Forces: Max 0.003343000 RMS 0.001542358 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002917144 RMS 0.000860797 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 423 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01231 0.05201 0.05333 0.05453 0.15969 Eigenvalues --- 0.16000 0.16000 0.16000 0.16064 0.16541 Eigenvalues --- 0.28272 0.34632 0.34636 0.34636 0.34636 Eigenvalues --- 0.34639 0.354651000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.13992720D-06 EMin= 1.23136289D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00332077 RMS(Int)= 0.00000883 Iteration 2 RMS(Cart)= 0.00000803 RMS(Int)= 0.00000174 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000174 Iteration 1 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06371 -0.00000 0.00000 -0.00003 -0.00003 2.06368 R2 2.90101 0.00004 0.00000 0.00034 0.00034 2.90135 R3 2.06525 0.00007 0.00000 -0.00003 -0.00003 2.06522 R4 2.06265 -0.00006 0.00000 -0.00003 -0.00003 2.06262 R5 2.06371 -0.00000 0.00000 -0.00003 -0.00003 2.06368 R6 2.06525 0.00007 0.00000 -0.00003 -0.00003 2.06523 R7 2.06265 -0.00006 0.00000 -0.00003 -0.00003 2.06262 A1 1.94756 -0.00000 0.00000 0.00009 0.00008 1.94764 A2 1.85065 0.00103 0.00000 0.00286 0.00286 1.85351 A3 1.89505 -0.00098 0.00000 -0.00289 -0.00289 1.89216 A4 1.93503 0.00055 0.00000 0.00167 0.00167 1.93670 A5 1.95844 -0.00054 0.00000 -0.00147 -0.00147 1.95697 A6 1.87231 -0.00000 0.00000 -0.00011 -0.00011 1.87220 A7 1.94756 -0.00000 0.00000 0.00009 0.00008 1.94764 A8 1.93503 0.00055 0.00000 0.00168 0.00167 1.93670 A9 1.95844 -0.00054 0.00000 -0.00147 -0.00147 1.95697 A10 1.85065 0.00103 0.00000 0.00286 0.00286 1.85350 A11 1.89505 -0.00098 0.00000 -0.00289 -0.00289 1.89216 A12 1.87231 -0.00000 0.00000 -0.00011 -0.00011 1.87220 D1 -2.60055 -0.00292 0.00000 0.00000 0.00000 -2.60054 D2 -0.54188 -0.00127 0.00000 0.00473 0.00473 -0.53715 D3 1.55130 -0.00125 0.00000 0.00476 0.00475 1.55606 D4 -0.54188 -0.00127 0.00000 0.00473 0.00473 -0.53715 D5 1.51679 0.00038 0.00000 0.00945 0.00945 1.52625 D6 -2.67322 0.00040 0.00000 0.00948 0.00948 -2.66373 D7 1.55131 -0.00125 0.00000 0.00475 0.00475 1.55606 D8 -2.67321 0.00040 0.00000 0.00948 0.00948 -2.66373 D9 -0.58003 0.00041 0.00000 0.00951 0.00951 -0.57053 Item Value Threshold Converged? Maximum Force 0.000128 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.007538 0.001800 NO RMS Displacement 0.003320 0.001200 NO Predicted change in Energy=-3.055979D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.464606 -0.981432 1.187651 2 6 0 0.006983 -0.001930 1.083926 3 6 0 1.432626 0.001932 1.653805 4 1 0 1.702775 0.981432 2.054028 5 1 0 -0.631501 0.702451 1.622954 6 1 0 -0.015286 0.281569 0.030131 7 1 0 1.523611 -0.702449 2.484428 8 1 0 2.175160 -0.281571 0.905728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092053 0.000000 3 C 2.187189 1.535328 0.000000 4 H 3.049751 2.187191 1.092053 0.000000 5 H 1.747227 1.092870 2.179977 2.390084 0.000000 6 H 1.771133 1.091491 2.193391 2.745487 1.758962 7 H 2.390077 2.179975 1.092870 1.747226 2.713003 8 H 2.745479 2.193387 1.091489 1.771134 3.059421 6 7 8 6 H 0.000000 7 H 3.059423 0.000000 8 H 2.425253 1.758962 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.0161549 19.8162869 19.7804910 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1285854019 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.73D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000560 0.000271 0.001401 Rot= 1.000000 -0.000023 -0.000000 0.000057 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8562382934 A.U. after 6 cycles NFock= 6 Conv=0.45D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001193010 -0.000889210 -0.002971442 2 6 -0.001196243 0.001357906 0.002970761 3 6 -0.001181141 -0.001357915 0.002976649 4 1 0.001184201 0.000889254 -0.002975386 5 1 0.000001006 0.000000210 0.000000842 6 1 0.000000819 -0.000001395 -0.000000243 7 1 -0.000001112 -0.000000106 -0.000000165 8 1 -0.000000538 0.000001256 -0.000001016 ------------------------------------------------------------------- Cartesian Forces: Max 0.002976649 RMS 0.001388784 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002627710 RMS 0.000773605 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 423 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.06D-06 DEPred=-3.06D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.22D-02 DXNew= 5.0454D-01 6.6585D-02 Trust test= 1.00D+00 RLast= 2.22D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01228 0.05217 0.05332 0.05436 0.15969 Eigenvalues --- 0.16000 0.16000 0.16000 0.16064 0.16541 Eigenvalues --- 0.28272 0.34632 0.34636 0.34636 0.34636 Eigenvalues --- 0.34639 0.354661000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.22807183D-02 Quartic linear search produced a step of 0.00122. Iteration 1 RMS(Cart)= 0.00001261 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06368 0.00000 -0.00000 0.00000 0.00000 2.06368 R2 2.90135 0.00000 0.00000 0.00000 0.00000 2.90135 R3 2.06522 -0.00000 -0.00000 -0.00000 -0.00000 2.06522 R4 2.06262 -0.00000 -0.00000 0.00000 0.00000 2.06262 R5 2.06368 0.00000 -0.00000 0.00000 0.00000 2.06368 R6 2.06523 -0.00000 -0.00000 -0.00000 -0.00000 2.06522 R7 2.06262 -0.00000 -0.00000 0.00000 0.00000 2.06262 A1 1.94764 -0.00002 0.00000 -0.00003 -0.00003 1.94761 A2 1.85351 0.00090 0.00000 0.00001 0.00001 1.85352 A3 1.89216 -0.00085 -0.00000 0.00001 0.00000 1.89216 A4 1.93670 0.00047 0.00000 -0.00000 -0.00000 1.93670 A5 1.95697 -0.00047 -0.00000 0.00000 -0.00000 1.95697 A6 1.87220 0.00001 -0.00000 0.00002 0.00002 1.87222 A7 1.94764 -0.00002 0.00000 -0.00003 -0.00003 1.94762 A8 1.93670 0.00047 0.00000 -0.00000 -0.00000 1.93670 A9 1.95697 -0.00047 -0.00000 0.00000 -0.00000 1.95697 A10 1.85350 0.00090 0.00000 0.00001 0.00001 1.85351 A11 1.89216 -0.00085 -0.00000 0.00001 0.00000 1.89216 A12 1.87220 0.00001 -0.00000 0.00002 0.00002 1.87222 D1 -2.60054 -0.00263 0.00000 0.00000 0.00000 -2.60054 D2 -0.53715 -0.00120 0.00001 -0.00001 -0.00000 -0.53715 D3 1.55606 -0.00118 0.00001 0.00001 0.00002 1.55607 D4 -0.53715 -0.00120 0.00001 -0.00001 -0.00000 -0.53715 D5 1.52625 0.00023 0.00001 -0.00002 -0.00001 1.52624 D6 -2.66373 0.00025 0.00001 0.00000 0.00001 -2.66372 D7 1.55606 -0.00118 0.00001 0.00001 0.00002 1.55608 D8 -2.66373 0.00025 0.00001 0.00000 0.00001 -2.66372 D9 -0.57053 0.00027 0.00001 0.00002 0.00004 -0.57049 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000034 0.001800 YES RMS Displacement 0.000013 0.001200 YES Predicted change in Energy=-8.013269D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0921 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5353 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0929 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0915 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0921 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0929 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0915 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.5916 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.198 -DE/DX = 0.0009 ! ! A3 A(1,2,6) 108.4125 -DE/DX = -0.0008 ! ! A4 A(3,2,5) 110.9649 -DE/DX = 0.0005 ! ! A5 A(3,2,6) 112.1263 -DE/DX = -0.0005 ! ! A6 A(5,2,6) 107.2693 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.5918 -DE/DX = 0.0 ! ! A8 A(2,3,7) 110.9647 -DE/DX = 0.0005 ! ! A9 A(2,3,8) 112.1261 -DE/DX = -0.0005 ! ! A10 A(4,3,7) 106.1979 -DE/DX = 0.0009 ! ! A11 A(4,3,8) 108.4128 -DE/DX = -0.0008 ! ! A12 A(7,3,8) 107.2693 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -149.0002 -DE/DX = -0.0026 ! ! D2 D(1,2,3,7) -30.7764 -DE/DX = -0.0012 ! ! D3 D(1,2,3,8) 89.1554 -DE/DX = -0.0012 ! ! D4 D(5,2,3,4) -30.7763 -DE/DX = -0.0012 ! ! D5 D(5,2,3,7) 87.4474 -DE/DX = 0.0002 ! ! D6 D(5,2,3,8) -152.6207 -DE/DX = 0.0003 ! ! D7 D(6,2,3,4) 89.1557 -DE/DX = -0.0012 ! ! D8 D(6,2,3,7) -152.6206 -DE/DX = 0.0003 ! ! D9 D(6,2,3,8) -32.6887 -DE/DX = 0.0003 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00084709 RMS(Int)= 0.00126500 Iteration 2 RMS(Cart)= 0.00000107 RMS(Int)= 0.00126500 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126500 Iteration 1 RMS(Cart)= 0.00049784 RMS(Int)= 0.00074355 Iteration 2 RMS(Cart)= 0.00029268 RMS(Int)= 0.00082873 Iteration 3 RMS(Cart)= 0.00017206 RMS(Int)= 0.00094371 Iteration 4 RMS(Cart)= 0.00010116 RMS(Int)= 0.00102646 Iteration 5 RMS(Cart)= 0.00005947 RMS(Int)= 0.00107908 Iteration 6 RMS(Cart)= 0.00003496 RMS(Int)= 0.00111118 Iteration 7 RMS(Cart)= 0.00002056 RMS(Int)= 0.00113041 Iteration 8 RMS(Cart)= 0.00001208 RMS(Int)= 0.00114184 Iteration 9 RMS(Cart)= 0.00000710 RMS(Int)= 0.00114859 Iteration 10 RMS(Cart)= 0.00000418 RMS(Int)= 0.00115258 Iteration 11 RMS(Cart)= 0.00000246 RMS(Int)= 0.00115493 Iteration 12 RMS(Cart)= 0.00000144 RMS(Int)= 0.00115631 Iteration 13 RMS(Cart)= 0.00000085 RMS(Int)= 0.00115712 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.465304 -0.980709 1.190425 2 6 0 0.007514 -0.002242 1.082599 3 6 0 1.433156 0.002244 1.652477 4 1 0 1.701368 0.980709 2.056519 5 1 0 -0.630015 0.702118 1.622781 6 1 0 -0.016594 0.281321 0.028861 7 1 0 1.522653 -0.702117 2.483278 8 1 0 2.176983 -0.281323 0.905710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092054 0.000000 3 C 2.187199 1.535329 0.000000 4 H 3.048237 2.187202 1.092054 0.000000 5 H 1.745271 1.092870 2.178849 2.387695 0.000000 6 H 1.772933 1.091491 2.194490 2.748078 1.758959 7 H 2.387689 2.178846 1.092870 1.745269 2.710408 8 H 2.748069 2.194486 1.091490 1.772934 3.059507 6 7 8 6 H 0.000000 7 H 3.059509 0.000000 8 H 2.428417 1.758959 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.0184160 19.8193957 19.7774227 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1287532239 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.73D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000557 -0.000291 -0.001394 Rot= 1.000000 0.000024 -0.000000 -0.000061 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8561795554 A.U. after 6 cycles NFock= 6 Conv=0.30D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001305545 -0.000986232 -0.003274739 2 6 -0.001355179 0.001516013 0.003326295 3 6 -0.001311127 -0.001516021 0.003343779 4 1 0.001311757 0.000986272 -0.003272686 5 1 0.000000046 0.000170430 -0.000085229 6 1 0.000014563 -0.000167722 0.000020146 7 1 0.000058921 -0.000170329 -0.000061856 8 1 -0.000024526 0.000167589 0.000004290 ------------------------------------------------------------------- Cartesian Forces: Max 0.003343779 RMS 0.001545589 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002921187 RMS 0.000861960 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 424 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01228 0.05200 0.05332 0.05452 0.15969 Eigenvalues --- 0.16000 0.16000 0.16000 0.16064 0.16541 Eigenvalues --- 0.28272 0.34632 0.34636 0.34636 0.34636 Eigenvalues --- 0.34639 0.354661000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.17818339D-06 EMin= 1.22783035D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00333510 RMS(Int)= 0.00000891 Iteration 2 RMS(Cart)= 0.00000810 RMS(Int)= 0.00000176 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000176 Iteration 1 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06368 -0.00001 0.00000 -0.00003 -0.00003 2.06365 R2 2.90135 0.00004 0.00000 0.00035 0.00035 2.90170 R3 2.06522 0.00007 0.00000 -0.00003 -0.00003 2.06520 R4 2.06262 -0.00006 0.00000 -0.00003 -0.00003 2.06259 R5 2.06368 -0.00001 0.00000 -0.00003 -0.00003 2.06365 R6 2.06522 0.00007 0.00000 -0.00003 -0.00003 2.06520 R7 2.06262 -0.00006 0.00000 -0.00003 -0.00003 2.06259 A1 1.94765 -0.00000 0.00000 0.00009 0.00008 1.94774 A2 1.85053 0.00103 0.00000 0.00287 0.00287 1.85339 A3 1.89498 -0.00098 0.00000 -0.00290 -0.00291 1.89207 A4 1.93513 0.00055 0.00000 0.00168 0.00168 1.93681 A5 1.95853 -0.00054 0.00000 -0.00147 -0.00147 1.95705 A6 1.87220 -0.00000 0.00000 -0.00011 -0.00011 1.87209 A7 1.94766 -0.00000 0.00000 0.00009 0.00008 1.94774 A8 1.93513 0.00055 0.00000 0.00168 0.00168 1.93681 A9 1.95852 -0.00054 0.00000 -0.00147 -0.00147 1.95705 A10 1.85052 0.00103 0.00000 0.00287 0.00287 1.85339 A11 1.89498 -0.00098 0.00000 -0.00290 -0.00291 1.89207 A12 1.87220 -0.00000 0.00000 -0.00011 -0.00011 1.87209 D1 -2.59182 -0.00292 0.00000 0.00000 0.00000 -2.59182 D2 -0.53318 -0.00127 0.00000 0.00475 0.00475 -0.52843 D3 1.55999 -0.00126 0.00000 0.00478 0.00478 1.56477 D4 -0.53318 -0.00127 0.00000 0.00475 0.00475 -0.52843 D5 1.52547 0.00039 0.00000 0.00949 0.00950 1.53496 D6 -2.66455 0.00040 0.00000 0.00952 0.00952 -2.65503 D7 1.55999 -0.00126 0.00000 0.00478 0.00478 1.56477 D8 -2.66455 0.00040 0.00000 0.00952 0.00952 -2.65503 D9 -0.57138 0.00041 0.00000 0.00955 0.00955 -0.56183 Item Value Threshold Converged? Maximum Force 0.000128 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.007573 0.001800 NO RMS Displacement 0.003335 0.001200 NO Predicted change in Energy=-3.075105D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.466347 -0.980209 1.191549 2 6 0 0.006893 -0.001944 1.083905 3 6 0 1.432706 0.001946 1.653851 4 1 0 1.701348 0.980209 2.058052 5 1 0 -0.630553 0.705596 1.619985 6 1 0 -0.015001 0.277313 0.028986 7 1 0 1.524971 -0.705595 2.481623 8 1 0 2.175743 -0.277315 0.904702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092037 0.000000 3 C 2.187408 1.535512 0.000000 4 H 3.048436 2.187411 1.092037 0.000000 5 H 1.747129 1.092855 2.180208 2.388531 0.000000 6 H 1.771053 1.091475 2.193597 2.749004 1.758865 7 H 2.388524 2.180206 1.092855 1.747127 2.716645 8 H 2.748996 2.193593 1.091474 1.771054 3.058274 6 7 8 6 H 0.000000 7 H 3.058275 0.000000 8 H 2.423603 1.758865 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.0245784 19.8121976 19.7758324 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1264610188 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.73D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000562 0.000277 0.001407 Rot= 1.000000 -0.000023 -0.000000 0.000058 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8561826383 A.U. after 6 cycles NFock= 6 Conv=0.45D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001192597 -0.000903930 -0.002970237 2 6 -0.001195837 0.001380374 0.002969551 3 6 -0.001180604 -0.001380384 0.002975498 4 1 0.001183670 0.000903978 -0.002974234 5 1 0.000001017 0.000000224 0.000000846 6 1 0.000000829 -0.000001412 -0.000000251 7 1 -0.000001134 -0.000000110 -0.000000157 8 1 -0.000000539 0.000001260 -0.000001017 ------------------------------------------------------------------- Cartesian Forces: Max 0.002975498 RMS 0.001390932 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002629924 RMS 0.000774230 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 424 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.08D-06 DEPred=-3.08D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.23D-02 DXNew= 5.0454D-01 6.6889D-02 Trust test= 1.00D+00 RLast= 2.23D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01225 0.05216 0.05331 0.05435 0.15969 Eigenvalues --- 0.16000 0.16000 0.16000 0.16064 0.16541 Eigenvalues --- 0.28272 0.34632 0.34636 0.34636 0.34636 Eigenvalues --- 0.34639 0.354671000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.22454633D-02 Quartic linear search produced a step of 0.00123. Iteration 1 RMS(Cart)= 0.00001274 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06365 0.00000 -0.00000 0.00000 0.00000 2.06365 R2 2.90170 0.00000 0.00000 0.00000 0.00000 2.90170 R3 2.06520 -0.00000 -0.00000 -0.00000 -0.00000 2.06520 R4 2.06259 -0.00000 -0.00000 0.00000 0.00000 2.06259 R5 2.06365 0.00000 -0.00000 0.00000 0.00000 2.06365 R6 2.06520 -0.00000 -0.00000 -0.00000 -0.00000 2.06520 R7 2.06259 -0.00000 -0.00000 0.00000 0.00000 2.06259 A1 1.94774 -0.00002 0.00000 -0.00003 -0.00003 1.94771 A2 1.85339 0.00090 0.00000 0.00001 0.00001 1.85341 A3 1.89207 -0.00085 -0.00000 0.00001 0.00000 1.89207 A4 1.93681 0.00047 0.00000 -0.00000 -0.00000 1.93681 A5 1.95705 -0.00047 -0.00000 0.00000 -0.00000 1.95705 A6 1.87209 0.00001 -0.00000 0.00002 0.00002 1.87211 A7 1.94774 -0.00002 0.00000 -0.00003 -0.00003 1.94771 A8 1.93681 0.00047 0.00000 -0.00000 -0.00000 1.93681 A9 1.95705 -0.00047 -0.00000 0.00000 -0.00000 1.95705 A10 1.85339 0.00090 0.00000 0.00001 0.00001 1.85340 A11 1.89207 -0.00085 -0.00000 0.00001 0.00000 1.89208 A12 1.87209 0.00001 -0.00000 0.00002 0.00002 1.87211 D1 -2.59182 -0.00263 0.00000 0.00000 0.00000 -2.59182 D2 -0.52843 -0.00120 0.00001 -0.00001 -0.00000 -0.52843 D3 1.56477 -0.00118 0.00001 0.00001 0.00002 1.56478 D4 -0.52843 -0.00120 0.00001 -0.00001 -0.00000 -0.52843 D5 1.53496 0.00023 0.00001 -0.00002 -0.00001 1.53496 D6 -2.65503 0.00025 0.00001 0.00000 0.00001 -2.65501 D7 1.56477 -0.00118 0.00001 0.00001 0.00002 1.56479 D8 -2.65503 0.00025 0.00001 0.00000 0.00001 -2.65501 D9 -0.56183 0.00027 0.00001 0.00002 0.00004 -0.56180 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000035 0.001800 YES RMS Displacement 0.000013 0.001200 YES Predicted change in Energy=-8.011657D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.092 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5355 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0929 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0915 -DE/DX = 0.0 ! ! R5 R(3,4) 1.092 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0929 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0915 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.5971 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.1916 -DE/DX = 0.0009 ! ! A3 A(1,2,6) 108.4076 -DE/DX = -0.0008 ! ! A4 A(3,2,5) 110.9713 -DE/DX = 0.0005 ! ! A5 A(3,2,6) 112.1308 -DE/DX = -0.0005 ! ! A6 A(5,2,6) 107.2629 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.5974 -DE/DX = 0.0 ! ! A8 A(2,3,7) 110.9711 -DE/DX = 0.0005 ! ! A9 A(2,3,8) 112.1306 -DE/DX = -0.0005 ! ! A10 A(4,3,7) 106.1915 -DE/DX = 0.0009 ! ! A11 A(4,3,8) 108.4078 -DE/DX = -0.0008 ! ! A12 A(7,3,8) 107.263 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -148.5002 -DE/DX = -0.0026 ! ! D2 D(1,2,3,7) -30.2767 -DE/DX = -0.0012 ! ! D3 D(1,2,3,8) 89.6545 -DE/DX = -0.0012 ! ! D4 D(5,2,3,4) -30.2766 -DE/DX = -0.0012 ! ! D5 D(5,2,3,7) 87.9469 -DE/DX = 0.0002 ! ! D6 D(5,2,3,8) -152.122 -DE/DX = 0.0003 ! ! D7 D(6,2,3,4) 89.6548 -DE/DX = -0.0012 ! ! D8 D(6,2,3,7) -152.1218 -DE/DX = 0.0003 ! ! D9 D(6,2,3,8) -32.1906 -DE/DX = 0.0003 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00084673 RMS(Int)= 0.00126497 Iteration 2 RMS(Cart)= 0.00000107 RMS(Int)= 0.00126497 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126497 Iteration 1 RMS(Cart)= 0.00049761 RMS(Int)= 0.00074349 Iteration 2 RMS(Cart)= 0.00029252 RMS(Int)= 0.00082867 Iteration 3 RMS(Cart)= 0.00017196 RMS(Int)= 0.00094363 Iteration 4 RMS(Cart)= 0.00010109 RMS(Int)= 0.00102637 Iteration 5 RMS(Cart)= 0.00005943 RMS(Int)= 0.00107898 Iteration 6 RMS(Cart)= 0.00003494 RMS(Int)= 0.00111107 Iteration 7 RMS(Cart)= 0.00002054 RMS(Int)= 0.00113029 Iteration 8 RMS(Cart)= 0.00001207 RMS(Int)= 0.00114172 Iteration 9 RMS(Cart)= 0.00000710 RMS(Int)= 0.00114847 Iteration 10 RMS(Cart)= 0.00000417 RMS(Int)= 0.00115246 Iteration 11 RMS(Cart)= 0.00000245 RMS(Int)= 0.00115480 Iteration 12 RMS(Cart)= 0.00000144 RMS(Int)= 0.00115618 Iteration 13 RMS(Cart)= 0.00000085 RMS(Int)= 0.00115700 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.467038 -0.979475 1.194322 2 6 0 0.007424 -0.002262 1.082579 3 6 0 1.433235 0.002264 1.652525 4 1 0 1.699938 0.979475 2.060537 5 1 0 -0.629073 0.705260 1.619811 6 1 0 -0.016309 0.277060 0.027717 7 1 0 1.524018 -0.705258 2.480477 8 1 0 2.177565 -0.277062 0.904684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092038 0.000000 3 C 2.187418 1.535512 0.000000 4 H 3.046899 2.187421 1.092037 0.000000 5 H 1.745173 1.092855 2.179080 2.386152 0.000000 6 H 1.772852 1.091476 2.194696 2.751590 1.758863 7 H 2.386146 2.179077 1.092855 1.745171 2.714057 8 H 2.751581 2.194693 1.091474 1.772853 3.058362 6 7 8 6 H 0.000000 7 H 3.058363 0.000000 8 H 2.426769 1.758863 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.0268294 19.8153514 19.7727238 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1266296159 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.73D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000556 -0.000295 -0.001392 Rot= 1.000000 0.000025 -0.000000 -0.000062 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8561238573 A.U. after 6 cycles NFock= 6 Conv=0.30D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001304980 -0.001002274 -0.003272944 2 6 -0.001354750 0.001541316 0.003324866 3 6 -0.001310454 -0.001541326 0.003342453 4 1 0.001310929 0.001002319 -0.003271001 5 1 0.000000157 0.000170264 -0.000086278 6 1 0.000014512 -0.000167749 0.000020783 7 1 0.000059551 -0.000170155 -0.000062679 8 1 -0.000024925 0.000167604 0.000004799 ------------------------------------------------------------------- Cartesian Forces: Max 0.003342453 RMS 0.001547894 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002923437 RMS 0.000862596 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 425 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01224 0.05199 0.05331 0.05451 0.15969 Eigenvalues --- 0.16000 0.16000 0.16000 0.16064 0.16541 Eigenvalues --- 0.28272 0.34632 0.34636 0.34636 0.34636 Eigenvalues --- 0.34639 0.354671000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.21677481D-06 EMin= 1.22430427D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00334950 RMS(Int)= 0.00000899 Iteration 2 RMS(Cart)= 0.00000817 RMS(Int)= 0.00000177 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000177 Iteration 1 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06365 -0.00001 0.00000 -0.00003 -0.00003 2.06362 R2 2.90170 0.00004 0.00000 0.00035 0.00035 2.90204 R3 2.06520 0.00007 0.00000 -0.00003 -0.00003 2.06517 R4 2.06259 -0.00006 0.00000 -0.00003 -0.00003 2.06256 R5 2.06365 -0.00001 0.00000 -0.00003 -0.00003 2.06362 R6 2.06520 0.00007 0.00000 -0.00003 -0.00003 2.06517 R7 2.06259 -0.00006 0.00000 -0.00003 -0.00003 2.06256 A1 1.94775 -0.00000 0.00000 0.00009 0.00008 1.94783 A2 1.85041 0.00104 0.00000 0.00288 0.00288 1.85329 A3 1.89489 -0.00098 0.00000 -0.00292 -0.00292 1.89197 A4 1.93524 0.00055 0.00000 0.00169 0.00169 1.93693 A5 1.95861 -0.00054 0.00000 -0.00148 -0.00148 1.95712 A6 1.87209 -0.00000 0.00000 -0.00011 -0.00011 1.87198 A7 1.94776 -0.00000 0.00000 0.00009 0.00008 1.94784 A8 1.93524 0.00055 0.00000 0.00169 0.00169 1.93693 A9 1.95860 -0.00054 0.00000 -0.00148 -0.00148 1.95712 A10 1.85041 0.00104 0.00000 0.00288 0.00288 1.85329 A11 1.89489 -0.00098 0.00000 -0.00292 -0.00292 1.89197 A12 1.87209 -0.00000 0.00000 -0.00011 -0.00011 1.87198 D1 -2.58309 -0.00292 0.00000 0.00000 0.00000 -2.58309 D2 -0.52446 -0.00127 0.00000 0.00477 0.00477 -0.51969 D3 1.56870 -0.00126 0.00000 0.00480 0.00480 1.57350 D4 -0.52445 -0.00127 0.00000 0.00477 0.00477 -0.51968 D5 1.53418 0.00039 0.00000 0.00954 0.00954 1.54372 D6 -2.65585 0.00040 0.00000 0.00957 0.00957 -2.64628 D7 1.56870 -0.00126 0.00000 0.00480 0.00480 1.57350 D8 -2.65584 0.00040 0.00000 0.00957 0.00957 -2.64628 D9 -0.56269 0.00041 0.00000 0.00960 0.00960 -0.55309 Item Value Threshold Converged? Maximum Force 0.000128 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.007608 0.001800 NO RMS Displacement 0.003349 0.001200 NO Predicted change in Energy=-3.094409D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.468089 -0.978965 1.195447 2 6 0 0.006800 -0.001957 1.083889 3 6 0 1.432784 0.001959 1.653904 4 1 0 1.699924 0.978965 2.062077 5 1 0 -0.629601 0.708744 1.616990 6 1 0 -0.014715 0.273034 0.027858 7 1 0 1.526346 -0.708742 2.478798 8 1 0 2.176313 -0.273036 0.903688 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092020 0.000000 3 C 2.187627 1.535695 0.000000 4 H 3.047099 2.187630 1.092020 0.000000 5 H 1.747038 1.092840 2.180445 2.387008 0.000000 6 H 1.770964 1.091460 2.193800 2.752521 1.758769 7 H 2.387002 2.180443 1.092840 1.747037 2.720310 8 H 2.752512 2.193796 1.091459 1.770965 3.057098 6 7 8 6 H 0.000000 7 H 3.057099 0.000000 8 H 2.421957 1.758769 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.0330152 19.8080812 19.7711727 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1243287927 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.73D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000564 0.000283 0.001412 Rot= 1.000000 -0.000024 -0.000000 0.000059 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8561269595 A.U. after 6 cycles NFock= 6 Conv=0.46D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001191340 -0.000918025 -0.002966929 2 6 -0.001194581 0.001401888 0.002966242 3 6 -0.001179234 -0.001401899 0.002972240 4 1 0.001182303 0.000918078 -0.002970976 5 1 0.000001029 0.000000238 0.000000848 6 1 0.000000839 -0.000001429 -0.000000259 7 1 -0.000001156 -0.000000114 -0.000000148 8 1 -0.000000538 0.000001263 -0.000001017 ------------------------------------------------------------------- Cartesian Forces: Max 0.002972240 RMS 0.001392138 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002630330 RMS 0.000774322 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 425 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.10D-06 DEPred=-3.09D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.24D-02 DXNew= 5.0454D-01 6.7195D-02 Trust test= 1.00D+00 RLast= 2.24D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01221 0.05215 0.05330 0.05434 0.15969 Eigenvalues --- 0.16000 0.16000 0.16000 0.16064 0.16542 Eigenvalues --- 0.28272 0.34632 0.34636 0.34636 0.34636 Eigenvalues --- 0.34639 0.354681000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.22103005D-02 Quartic linear search produced a step of 0.00125. Iteration 1 RMS(Cart)= 0.00001285 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06362 0.00000 -0.00000 0.00000 0.00000 2.06362 R2 2.90204 0.00000 0.00000 -0.00000 0.00000 2.90204 R3 2.06517 -0.00000 -0.00000 -0.00000 -0.00000 2.06517 R4 2.06256 -0.00000 -0.00000 0.00000 0.00000 2.06256 R5 2.06362 0.00000 -0.00000 0.00000 0.00000 2.06362 R6 2.06517 -0.00000 -0.00000 -0.00000 -0.00000 2.06517 R7 2.06256 -0.00000 -0.00000 0.00000 0.00000 2.06256 A1 1.94783 -0.00002 0.00000 -0.00003 -0.00003 1.94781 A2 1.85329 0.00090 0.00000 0.00001 0.00001 1.85331 A3 1.89197 -0.00085 -0.00000 0.00001 0.00000 1.89197 A4 1.93693 0.00047 0.00000 -0.00000 -0.00000 1.93693 A5 1.95712 -0.00047 -0.00000 0.00000 -0.00000 1.95712 A6 1.87198 0.00001 -0.00000 0.00002 0.00002 1.87200 A7 1.94784 -0.00002 0.00000 -0.00003 -0.00003 1.94781 A8 1.93693 0.00047 0.00000 -0.00000 -0.00000 1.93693 A9 1.95712 -0.00047 -0.00000 0.00000 -0.00000 1.95712 A10 1.85329 0.00090 0.00000 0.00001 0.00001 1.85330 A11 1.89197 -0.00085 -0.00000 0.00001 0.00000 1.89198 A12 1.87198 0.00001 -0.00000 0.00002 0.00002 1.87200 D1 -2.58309 -0.00263 0.00000 0.00000 0.00000 -2.58309 D2 -0.51969 -0.00120 0.00001 -0.00001 -0.00000 -0.51969 D3 1.57350 -0.00118 0.00001 0.00001 0.00002 1.57352 D4 -0.51968 -0.00120 0.00001 -0.00001 -0.00000 -0.51969 D5 1.54372 0.00023 0.00001 -0.00002 -0.00001 1.54371 D6 -2.64628 0.00025 0.00001 0.00000 0.00001 -2.64626 D7 1.57350 -0.00118 0.00001 0.00001 0.00002 1.57352 D8 -2.64628 0.00025 0.00001 0.00000 0.00001 -2.64626 D9 -0.55309 0.00027 0.00001 0.00002 0.00004 -0.55306 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000035 0.001800 YES RMS Displacement 0.000013 0.001200 YES Predicted change in Energy=-8.004446D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.092 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5357 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0928 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0915 -DE/DX = 0.0 ! ! R5 R(3,4) 1.092 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0928 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0915 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.6027 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.1859 -DE/DX = 0.0009 ! ! A3 A(1,2,6) 108.402 -DE/DX = -0.0008 ! ! A4 A(3,2,5) 110.9781 -DE/DX = 0.0005 ! ! A5 A(3,2,6) 112.135 -DE/DX = -0.0005 ! ! A6 A(5,2,6) 107.2565 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.6029 -DE/DX = 0.0 ! ! A8 A(2,3,7) 110.978 -DE/DX = 0.0005 ! ! A9 A(2,3,8) 112.1348 -DE/DX = -0.0005 ! ! A10 A(4,3,7) 106.1858 -DE/DX = 0.0009 ! ! A11 A(4,3,8) 108.4022 -DE/DX = -0.0008 ! ! A12 A(7,3,8) 107.2566 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -148.0002 -DE/DX = -0.0026 ! ! D2 D(1,2,3,7) -29.7758 -DE/DX = -0.0012 ! ! D3 D(1,2,3,8) 90.1548 -DE/DX = -0.0012 ! ! D4 D(5,2,3,4) -29.7757 -DE/DX = -0.0012 ! ! D5 D(5,2,3,7) 88.4487 -DE/DX = 0.0002 ! ! D6 D(5,2,3,8) -151.6207 -DE/DX = 0.0003 ! ! D7 D(6,2,3,4) 90.1551 -DE/DX = -0.0012 ! ! D8 D(6,2,3,7) -151.6205 -DE/DX = 0.0003 ! ! D9 D(6,2,3,8) -31.6899 -DE/DX = 0.0003 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00084636 RMS(Int)= 0.00126494 Iteration 2 RMS(Cart)= 0.00000107 RMS(Int)= 0.00126494 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126494 Iteration 1 RMS(Cart)= 0.00049737 RMS(Int)= 0.00074343 Iteration 2 RMS(Cart)= 0.00029237 RMS(Int)= 0.00082861 Iteration 3 RMS(Cart)= 0.00017186 RMS(Int)= 0.00094356 Iteration 4 RMS(Cart)= 0.00010103 RMS(Int)= 0.00102629 Iteration 5 RMS(Cart)= 0.00005939 RMS(Int)= 0.00107888 Iteration 6 RMS(Cart)= 0.00003491 RMS(Int)= 0.00111096 Iteration 7 RMS(Cart)= 0.00002052 RMS(Int)= 0.00113018 Iteration 8 RMS(Cart)= 0.00001206 RMS(Int)= 0.00114160 Iteration 9 RMS(Cart)= 0.00000709 RMS(Int)= 0.00114835 Iteration 10 RMS(Cart)= 0.00000417 RMS(Int)= 0.00115233 Iteration 11 RMS(Cart)= 0.00000245 RMS(Int)= 0.00115468 Iteration 12 RMS(Cart)= 0.00000144 RMS(Int)= 0.00115606 Iteration 13 RMS(Cart)= 0.00000085 RMS(Int)= 0.00115687 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.468773 -0.978220 1.198219 2 6 0 0.007330 -0.002280 1.082566 3 6 0 1.433312 0.002282 1.652579 4 1 0 1.698509 0.978220 2.064557 5 1 0 -0.628127 0.708403 1.616816 6 1 0 -0.016023 0.272776 0.026590 7 1 0 1.525398 -0.708401 2.477655 8 1 0 2.178135 -0.272778 0.903671 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092021 0.000000 3 C 2.187637 1.535696 0.000000 4 H 3.045540 2.187640 1.092021 0.000000 5 H 1.745083 1.092840 2.179316 2.384640 0.000000 6 H 1.772763 1.091460 2.194899 2.755100 1.758766 7 H 2.384634 2.179314 1.092840 1.745082 2.717728 8 H 2.755092 2.194896 1.091459 1.772765 3.057188 6 7 8 6 H 0.000000 7 H 3.057189 0.000000 8 H 2.425125 1.758766 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.0352544 19.8112796 19.7680242 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1244980626 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.73D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000556 -0.000300 -0.001390 Rot= 1.000000 0.000025 -0.000000 -0.000063 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8560681737 A.U. after 6 cycles NFock= 6 Conv=0.30D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001303576 -0.001017681 -0.003269038 2 6 -0.001353461 0.001565679 0.003321337 3 6 -0.001308956 -0.001565691 0.003339013 4 1 0.001309254 0.001017733 -0.003267210 5 1 0.000000269 0.000170090 -0.000087330 6 1 0.000014464 -0.000167778 0.000021423 7 1 0.000060181 -0.000169971 -0.000063503 8 1 -0.000025328 0.000167620 0.000005308 ------------------------------------------------------------------- Cartesian Forces: Max 0.003339013 RMS 0.001549262 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002923880 RMS 0.000862702 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 426 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01221 0.05198 0.05330 0.05450 0.15969 Eigenvalues --- 0.16000 0.16000 0.16000 0.16064 0.16542 Eigenvalues --- 0.28272 0.34632 0.34636 0.34636 0.34636 Eigenvalues --- 0.34639 0.354681000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.25567739D-06 EMin= 1.22078751D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00336396 RMS(Int)= 0.00000907 Iteration 2 RMS(Cart)= 0.00000825 RMS(Int)= 0.00000179 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000179 Iteration 1 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06362 -0.00001 0.00000 -0.00003 -0.00003 2.06359 R2 2.90204 0.00004 0.00000 0.00035 0.00035 2.90239 R3 2.06517 0.00007 0.00000 -0.00003 -0.00003 2.06514 R4 2.06256 -0.00006 0.00000 -0.00003 -0.00003 2.06253 R5 2.06362 -0.00001 0.00000 -0.00003 -0.00003 2.06359 R6 2.06517 0.00007 0.00000 -0.00003 -0.00003 2.06514 R7 2.06256 -0.00006 0.00000 -0.00003 -0.00003 2.06253 A1 1.94785 -0.00000 0.00000 0.00009 0.00008 1.94793 A2 1.85032 0.00104 0.00000 0.00290 0.00289 1.85321 A3 1.89479 -0.00098 0.00000 -0.00293 -0.00293 1.89186 A4 1.93536 0.00055 0.00000 0.00170 0.00170 1.93706 A5 1.95868 -0.00054 0.00000 -0.00149 -0.00149 1.95719 A6 1.87198 -0.00000 0.00000 -0.00011 -0.00011 1.87187 A7 1.94785 -0.00000 0.00000 0.00009 0.00008 1.94793 A8 1.93536 0.00055 0.00000 0.00170 0.00170 1.93706 A9 1.95867 -0.00054 0.00000 -0.00149 -0.00149 1.95719 A10 1.85031 0.00104 0.00000 0.00290 0.00289 1.85321 A11 1.89479 -0.00098 0.00000 -0.00293 -0.00293 1.89186 A12 1.87198 -0.00000 0.00000 -0.00011 -0.00011 1.87187 D1 -2.57437 -0.00292 0.00000 0.00000 0.00000 -2.57436 D2 -0.51571 -0.00127 0.00000 0.00479 0.00479 -0.51092 D3 1.57743 -0.00126 0.00000 0.00482 0.00482 1.58225 D4 -0.51571 -0.00127 0.00000 0.00479 0.00479 -0.51092 D5 1.54294 0.00039 0.00000 0.00958 0.00958 1.55252 D6 -2.64710 0.00040 0.00000 0.00961 0.00961 -2.63749 D7 1.57744 -0.00126 0.00000 0.00482 0.00482 1.58226 D8 -2.64710 0.00040 0.00000 0.00961 0.00961 -2.63748 D9 -0.55395 0.00041 0.00000 0.00964 0.00964 -0.54431 Item Value Threshold Converged? Maximum Force 0.000128 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.007643 0.001800 NO RMS Displacement 0.003364 0.001200 NO Predicted change in Energy=-3.113878D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.469834 -0.977700 1.199346 2 6 0 0.006705 -0.001968 1.083880 3 6 0 1.432859 0.001970 1.653963 4 1 0 1.698500 0.977700 2.066104 5 1 0 -0.628647 0.711893 1.613971 6 1 0 -0.014429 0.268732 0.026748 7 1 0 1.527735 -0.711891 2.475952 8 1 0 2.176871 -0.268733 0.902687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092004 0.000000 3 C 2.187847 1.535880 0.000000 4 H 3.045740 2.187849 1.092004 0.000000 5 H 1.746957 1.092824 2.180687 2.385517 0.000000 6 H 1.770867 1.091445 2.193999 2.756036 1.758673 7 H 2.385511 2.180685 1.092825 1.746955 2.723996 8 H 2.756028 2.193996 1.091444 1.770868 3.055893 6 7 8 6 H 0.000000 7 H 3.055894 0.000000 8 H 2.420316 1.758673 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.0414594 19.8039397 19.7665155 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1221901474 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.73D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000566 0.000290 0.001417 Rot= 1.000000 -0.000024 -0.000000 0.000061 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8560712955 A.U. after 6 cycles NFock= 6 Conv=0.46D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001189233 -0.000931461 -0.002961512 2 6 -0.001192472 0.001422394 0.002960823 3 6 -0.001177029 -0.001422406 0.002966867 4 1 0.001180096 0.000931519 -0.002965606 5 1 0.000001040 0.000000252 0.000000849 6 1 0.000000848 -0.000001446 -0.000000267 7 1 -0.000001178 -0.000000117 -0.000000139 8 1 -0.000000538 0.000001265 -0.000001016 ------------------------------------------------------------------- Cartesian Forces: Max 0.002966867 RMS 0.001392394 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002628913 RMS 0.000773878 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 426 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.12D-06 DEPred=-3.11D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.25D-02 DXNew= 5.0454D-01 6.7503D-02 Trust test= 1.00D+00 RLast= 2.25D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01218 0.05215 0.05329 0.05432 0.15969 Eigenvalues --- 0.16000 0.16000 0.16000 0.16064 0.16542 Eigenvalues --- 0.28272 0.34632 0.34636 0.34636 0.34636 Eigenvalues --- 0.34639 0.354691000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.21752579D-02 Quartic linear search produced a step of 0.00127. Iteration 1 RMS(Cart)= 0.00001296 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06359 0.00000 -0.00000 0.00000 0.00000 2.06359 R2 2.90239 0.00000 0.00000 -0.00000 0.00000 2.90239 R3 2.06514 -0.00000 -0.00000 -0.00000 -0.00000 2.06514 R4 2.06253 -0.00000 -0.00000 0.00000 0.00000 2.06253 R5 2.06359 0.00000 -0.00000 0.00000 0.00000 2.06359 R6 2.06514 -0.00000 -0.00000 -0.00000 -0.00000 2.06514 R7 2.06253 -0.00000 -0.00000 0.00000 0.00000 2.06253 A1 1.94793 -0.00002 0.00000 -0.00003 -0.00003 1.94790 A2 1.85321 0.00090 0.00000 0.00001 0.00001 1.85322 A3 1.89186 -0.00085 -0.00000 0.00001 0.00000 1.89186 A4 1.93706 0.00047 0.00000 -0.00000 -0.00000 1.93706 A5 1.95719 -0.00047 -0.00000 0.00000 -0.00000 1.95719 A6 1.87187 0.00001 -0.00000 0.00002 0.00002 1.87189 A7 1.94793 -0.00002 0.00000 -0.00003 -0.00003 1.94791 A8 1.93706 0.00047 0.00000 -0.00000 -0.00000 1.93706 A9 1.95719 -0.00047 -0.00000 0.00000 -0.00000 1.95719 A10 1.85321 0.00090 0.00000 0.00001 0.00001 1.85322 A11 1.89186 -0.00085 -0.00000 0.00001 0.00000 1.89186 A12 1.87187 0.00001 -0.00000 0.00002 0.00002 1.87189 D1 -2.57436 -0.00263 0.00000 0.00000 0.00000 -2.57436 D2 -0.51092 -0.00120 0.00001 -0.00001 -0.00000 -0.51092 D3 1.58225 -0.00118 0.00001 0.00001 0.00002 1.58227 D4 -0.51092 -0.00120 0.00001 -0.00001 -0.00000 -0.51092 D5 1.55252 0.00023 0.00001 -0.00002 -0.00001 1.55252 D6 -2.63749 0.00025 0.00001 0.00000 0.00002 -2.63747 D7 1.58226 -0.00118 0.00001 0.00001 0.00002 1.58228 D8 -2.63748 0.00025 0.00001 0.00000 0.00002 -2.63747 D9 -0.54431 0.00027 0.00001 0.00002 0.00004 -0.54427 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000035 0.001800 YES RMS Displacement 0.000013 0.001200 YES Predicted change in Energy=-7.991618D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.092 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5359 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0928 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0914 -DE/DX = 0.0 ! ! R5 R(3,4) 1.092 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0928 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0914 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.6082 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.181 -DE/DX = 0.0009 ! ! A3 A(1,2,6) 108.3955 -DE/DX = -0.0008 ! ! A4 A(3,2,5) 110.9854 -DE/DX = 0.0005 ! ! A5 A(3,2,6) 112.1387 -DE/DX = -0.0005 ! ! A6 A(5,2,6) 107.2502 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.6084 -DE/DX = 0.0 ! ! A8 A(2,3,7) 110.9852 -DE/DX = 0.0005 ! ! A9 A(2,3,8) 112.1385 -DE/DX = -0.0005 ! ! A10 A(4,3,7) 106.1809 -DE/DX = 0.0009 ! ! A11 A(4,3,8) 108.3957 -DE/DX = -0.0008 ! ! A12 A(7,3,8) 107.2502 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -147.5002 -DE/DX = -0.0026 ! ! D2 D(1,2,3,7) -29.2736 -DE/DX = -0.0012 ! ! D3 D(1,2,3,8) 90.6565 -DE/DX = -0.0012 ! ! D4 D(5,2,3,4) -29.2735 -DE/DX = -0.0012 ! ! D5 D(5,2,3,7) 88.9531 -DE/DX = 0.0002 ! ! D6 D(5,2,3,8) -151.1168 -DE/DX = 0.0003 ! ! D7 D(6,2,3,4) 90.6568 -DE/DX = -0.0012 ! ! D8 D(6,2,3,7) -151.1167 -DE/DX = 0.0003 ! ! D9 D(6,2,3,8) -31.1866 -DE/DX = 0.0003 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00084599 RMS(Int)= 0.00126491 Iteration 2 RMS(Cart)= 0.00000107 RMS(Int)= 0.00126491 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126491 Iteration 1 RMS(Cart)= 0.00049712 RMS(Int)= 0.00074338 Iteration 2 RMS(Cart)= 0.00029221 RMS(Int)= 0.00082855 Iteration 3 RMS(Cart)= 0.00017176 RMS(Int)= 0.00094349 Iteration 4 RMS(Cart)= 0.00010096 RMS(Int)= 0.00102620 Iteration 5 RMS(Cart)= 0.00005935 RMS(Int)= 0.00107878 Iteration 6 RMS(Cart)= 0.00003489 RMS(Int)= 0.00111085 Iteration 7 RMS(Cart)= 0.00002051 RMS(Int)= 0.00113007 Iteration 8 RMS(Cart)= 0.00001205 RMS(Int)= 0.00114148 Iteration 9 RMS(Cart)= 0.00000709 RMS(Int)= 0.00114823 Iteration 10 RMS(Cart)= 0.00000417 RMS(Int)= 0.00115221 Iteration 11 RMS(Cart)= 0.00000245 RMS(Int)= 0.00115456 Iteration 12 RMS(Cart)= 0.00000144 RMS(Int)= 0.00115594 Iteration 13 RMS(Cart)= 0.00000085 RMS(Int)= 0.00115675 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.470511 -0.976945 1.202116 2 6 0 0.007234 -0.002296 1.082558 3 6 0 1.433387 0.002298 1.652640 4 1 0 1.697081 0.976945 2.068578 5 1 0 -0.627178 0.711548 1.613795 6 1 0 -0.015737 0.268469 0.025481 7 1 0 1.526793 -0.711546 2.474813 8 1 0 2.178693 -0.268471 0.902670 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092005 0.000000 3 C 2.187857 1.535880 0.000000 4 H 3.044158 2.187860 1.092005 0.000000 5 H 1.745002 1.092824 2.179558 2.383159 0.000000 6 H 1.772667 1.091446 2.195098 2.758610 1.758670 7 H 2.383152 2.179557 1.092824 1.745000 2.721422 8 H 2.758602 2.195095 1.091444 1.772668 3.055985 6 7 8 6 H 0.000000 7 H 3.055986 0.000000 8 H 2.423486 1.758670 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.0436854 19.8071825 19.7633274 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1223599858 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.73D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000555 -0.000305 -0.001389 Rot= 1.000000 0.000025 -0.000000 -0.000064 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8560125434 A.U. after 6 cycles NFock= 6 Conv=0.30D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001301331 -0.001032422 -0.003263015 2 6 -0.001351309 0.001589052 0.003315698 3 6 -0.001306630 -0.001589066 0.003333450 4 1 0.001306729 0.001032479 -0.003261306 5 1 0.000000381 0.000169908 -0.000088385 6 1 0.000014419 -0.000167809 0.000022065 7 1 0.000060813 -0.000169778 -0.000064328 8 1 -0.000025736 0.000167636 0.000005819 ------------------------------------------------------------------- Cartesian Forces: Max 0.003333450 RMS 0.001549685 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002922501 RMS 0.000862274 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 427 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01217 0.05197 0.05329 0.05448 0.15969 Eigenvalues --- 0.16000 0.16000 0.16000 0.16064 0.16542 Eigenvalues --- 0.28272 0.34632 0.34636 0.34636 0.34636 Eigenvalues --- 0.34639 0.354691000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.29486617D-06 EMin= 1.21728291D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00337846 RMS(Int)= 0.00000915 Iteration 2 RMS(Cart)= 0.00000832 RMS(Int)= 0.00000181 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000181 Iteration 1 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06359 -0.00001 0.00000 -0.00003 -0.00003 2.06356 R2 2.90239 0.00004 0.00000 0.00035 0.00035 2.90274 R3 2.06514 0.00007 0.00000 -0.00003 -0.00003 2.06511 R4 2.06253 -0.00006 0.00000 -0.00003 -0.00003 2.06251 R5 2.06359 -0.00001 0.00000 -0.00003 -0.00003 2.06356 R6 2.06514 0.00007 0.00000 -0.00003 -0.00003 2.06511 R7 2.06253 -0.00006 0.00000 -0.00003 -0.00003 2.06250 A1 1.94794 -0.00000 0.00000 0.00009 0.00008 1.94803 A2 1.85023 0.00103 0.00000 0.00291 0.00291 1.85314 A3 1.89468 -0.00098 0.00000 -0.00294 -0.00294 1.89173 A4 1.93549 0.00055 0.00000 0.00171 0.00170 1.93720 A5 1.95874 -0.00054 0.00000 -0.00149 -0.00149 1.95725 A6 1.87186 -0.00000 0.00000 -0.00011 -0.00011 1.87176 A7 1.94795 -0.00000 0.00000 0.00009 0.00008 1.94803 A8 1.93549 0.00055 0.00000 0.00171 0.00170 1.93719 A9 1.95874 -0.00054 0.00000 -0.00149 -0.00149 1.95725 A10 1.85023 0.00103 0.00000 0.00291 0.00291 1.85313 A11 1.89468 -0.00098 0.00000 -0.00294 -0.00294 1.89174 A12 1.87187 -0.00000 0.00000 -0.00011 -0.00011 1.87176 D1 -2.56564 -0.00292 0.00000 0.00000 0.00000 -2.56564 D2 -0.50695 -0.00127 0.00000 0.00481 0.00481 -0.50214 D3 1.58619 -0.00126 0.00000 0.00484 0.00484 1.59103 D4 -0.50695 -0.00127 0.00000 0.00481 0.00481 -0.50213 D5 1.55174 0.00039 0.00000 0.00962 0.00963 1.56137 D6 -2.63831 0.00040 0.00000 0.00966 0.00966 -2.62865 D7 1.58619 -0.00126 0.00000 0.00484 0.00484 1.59104 D8 -2.63830 0.00040 0.00000 0.00966 0.00966 -2.62865 D9 -0.54517 0.00041 0.00000 0.00969 0.00969 -0.53548 Item Value Threshold Converged? Maximum Force 0.000129 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.007678 0.001800 NO RMS Displacement 0.003378 0.001200 NO Predicted change in Energy=-3.133500D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.471581 -0.976414 1.203245 2 6 0 0.006606 -0.001978 1.083878 3 6 0 1.432932 0.001980 1.654029 4 1 0 1.697078 0.976414 2.070133 5 1 0 -0.627688 0.715044 1.610926 6 1 0 -0.014142 0.264406 0.025657 7 1 0 1.529140 -0.715042 2.473086 8 1 0 2.177416 -0.264408 0.901698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091988 0.000000 3 C 2.188066 1.536065 0.000000 4 H 3.044358 2.188069 1.091988 0.000000 5 H 1.746883 1.092808 2.180935 2.384056 0.000000 6 H 1.770762 1.091431 2.194194 2.759549 1.758577 7 H 2.384050 2.180933 1.092808 1.746882 2.727705 8 H 2.759542 2.194191 1.091430 1.770763 3.054658 6 7 8 6 H 0.000000 7 H 3.054659 0.000000 8 H 2.418681 1.758576 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.0499055 19.7997756 19.7618646 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1200465348 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.73D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000568 0.000296 0.001422 Rot= 1.000000 -0.000025 -0.000000 0.000062 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8560156849 A.U. after 6 cycles NFock= 6 Conv=0.46D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001186275 -0.000944204 -0.002953978 2 6 -0.001189508 0.001441841 0.002953291 3 6 -0.001173986 -0.001441854 0.002959372 4 1 0.001177048 0.000944267 -0.002958116 5 1 0.000001050 0.000000267 0.000000848 6 1 0.000000857 -0.000001462 -0.000000275 7 1 -0.000001198 -0.000000120 -0.000000129 8 1 -0.000000537 0.000001265 -0.000001013 ------------------------------------------------------------------- Cartesian Forces: Max 0.002959372 RMS 0.001391689 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002625660 RMS 0.000772894 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 427 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.14D-06 DEPred=-3.13D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.26D-02 DXNew= 5.0454D-01 6.7812D-02 Trust test= 1.00D+00 RLast= 2.26D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01214 0.05214 0.05328 0.05431 0.15969 Eigenvalues --- 0.16000 0.16000 0.16000 0.16064 0.16542 Eigenvalues --- 0.28272 0.34632 0.34636 0.34636 0.34636 Eigenvalues --- 0.34639 0.354701000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.21403664D-02 Quartic linear search produced a step of 0.00129. Iteration 1 RMS(Cart)= 0.00001306 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06356 0.00000 -0.00000 0.00000 0.00000 2.06356 R2 2.90274 -0.00000 0.00000 -0.00000 0.00000 2.90274 R3 2.06511 -0.00000 -0.00000 -0.00000 -0.00000 2.06511 R4 2.06251 -0.00000 -0.00000 0.00000 0.00000 2.06251 R5 2.06356 0.00000 -0.00000 0.00000 0.00000 2.06356 R6 2.06511 -0.00000 -0.00000 -0.00000 -0.00000 2.06511 R7 2.06250 -0.00000 -0.00000 0.00000 0.00000 2.06250 A1 1.94803 -0.00002 0.00000 -0.00003 -0.00003 1.94800 A2 1.85314 0.00090 0.00000 0.00001 0.00001 1.85315 A3 1.89173 -0.00085 -0.00000 0.00001 0.00000 1.89174 A4 1.93720 0.00047 0.00000 -0.00000 -0.00000 1.93719 A5 1.95725 -0.00047 -0.00000 0.00000 -0.00000 1.95725 A6 1.87176 0.00001 -0.00000 0.00002 0.00002 1.87178 A7 1.94803 -0.00002 0.00000 -0.00003 -0.00003 1.94800 A8 1.93719 0.00047 0.00000 -0.00000 -0.00000 1.93719 A9 1.95725 -0.00047 -0.00000 0.00000 -0.00000 1.95725 A10 1.85313 0.00090 0.00000 0.00001 0.00001 1.85315 A11 1.89174 -0.00085 -0.00000 0.00001 0.00000 1.89174 A12 1.87176 0.00001 -0.00000 0.00002 0.00002 1.87178 D1 -2.56564 -0.00263 0.00000 0.00000 0.00000 -2.56564 D2 -0.50214 -0.00120 0.00001 -0.00001 -0.00000 -0.50214 D3 1.59103 -0.00118 0.00001 0.00001 0.00002 1.59105 D4 -0.50213 -0.00120 0.00001 -0.00001 -0.00000 -0.50214 D5 1.56137 0.00023 0.00001 -0.00002 -0.00001 1.56136 D6 -2.62865 0.00025 0.00001 0.00000 0.00002 -2.62863 D7 1.59104 -0.00118 0.00001 0.00001 0.00002 1.59106 D8 -2.62865 0.00025 0.00001 0.00000 0.00002 -2.62863 D9 -0.53548 0.00027 0.00001 0.00002 0.00004 -0.53544 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000035 0.001800 YES RMS Displacement 0.000013 0.001200 YES Predicted change in Energy=-7.973166D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.092 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5361 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0928 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0914 -DE/DX = 0.0 ! ! R5 R(3,4) 1.092 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0928 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0914 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.6136 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.1769 -DE/DX = 0.0009 ! ! A3 A(1,2,6) 108.3883 -DE/DX = -0.0008 ! ! A4 A(3,2,5) 110.9931 -DE/DX = 0.0005 ! ! A5 A(3,2,6) 112.1421 -DE/DX = -0.0005 ! ! A6 A(5,2,6) 107.2439 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.6139 -DE/DX = 0.0 ! ! A8 A(2,3,7) 110.9929 -DE/DX = 0.0005 ! ! A9 A(2,3,8) 112.1419 -DE/DX = -0.0005 ! ! A10 A(4,3,7) 106.1768 -DE/DX = 0.0009 ! ! A11 A(4,3,8) 108.3885 -DE/DX = -0.0008 ! ! A12 A(7,3,8) 107.2439 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -147.0002 -DE/DX = -0.0026 ! ! D2 D(1,2,3,7) -28.7702 -DE/DX = -0.0012 ! ! D3 D(1,2,3,8) 91.1594 -DE/DX = -0.0012 ! ! D4 D(5,2,3,4) -28.7701 -DE/DX = -0.0012 ! ! D5 D(5,2,3,7) 89.4599 -DE/DX = 0.0002 ! ! D6 D(5,2,3,8) -150.6105 -DE/DX = 0.0003 ! ! D7 D(6,2,3,4) 91.1597 -DE/DX = -0.0012 ! ! D8 D(6,2,3,7) -150.6103 -DE/DX = 0.0003 ! ! D9 D(6,2,3,8) -30.6807 -DE/DX = 0.0003 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00084561 RMS(Int)= 0.00126488 Iteration 2 RMS(Cart)= 0.00000107 RMS(Int)= 0.00126487 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126487 Iteration 1 RMS(Cart)= 0.00049687 RMS(Int)= 0.00074333 Iteration 2 RMS(Cart)= 0.00029205 RMS(Int)= 0.00082849 Iteration 3 RMS(Cart)= 0.00017166 RMS(Int)= 0.00094342 Iteration 4 RMS(Cart)= 0.00010090 RMS(Int)= 0.00102611 Iteration 5 RMS(Cart)= 0.00005931 RMS(Int)= 0.00107869 Iteration 6 RMS(Cart)= 0.00003486 RMS(Int)= 0.00111075 Iteration 7 RMS(Cart)= 0.00002049 RMS(Int)= 0.00112996 Iteration 8 RMS(Cart)= 0.00001204 RMS(Int)= 0.00114137 Iteration 9 RMS(Cart)= 0.00000708 RMS(Int)= 0.00114811 Iteration 10 RMS(Cart)= 0.00000416 RMS(Int)= 0.00115209 Iteration 11 RMS(Cart)= 0.00000245 RMS(Int)= 0.00115443 Iteration 12 RMS(Cart)= 0.00000144 RMS(Int)= 0.00115581 Iteration 13 RMS(Cart)= 0.00000085 RMS(Int)= 0.00115662 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.472252 -0.975648 1.206014 2 6 0 0.007135 -0.002310 1.082557 3 6 0 1.433460 0.002312 1.652708 4 1 0 1.695655 0.975648 2.072601 5 1 0 -0.626226 0.714694 1.610750 6 1 0 -0.015450 0.264139 0.024390 7 1 0 1.528202 -0.714693 2.471950 8 1 0 2.179237 -0.264140 0.901682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091989 0.000000 3 C 2.188076 1.536065 0.000000 4 H 3.042753 2.188079 1.091989 0.000000 5 H 1.744929 1.092808 2.179806 2.381709 0.000000 6 H 1.772561 1.091431 2.195293 2.762118 1.758574 7 H 2.381703 2.179804 1.092808 1.744927 2.725138 8 H 2.762110 2.195290 1.091430 1.772562 3.054753 6 7 8 6 H 0.000000 7 H 3.054754 0.000000 8 H 2.421853 1.758574 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.0521168 19.8030624 19.7586372 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1202168404 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.73D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000554 -0.000309 -0.001387 Rot= 1.000000 0.000026 -0.000000 -0.000065 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8559570054 A.U. after 6 cycles NFock= 6 Conv=0.30D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001298241 -0.001046460 -0.003254868 2 6 -0.001348289 0.001611382 0.003307944 3 6 -0.001303473 -0.001611398 0.003325757 4 1 0.001303352 0.001046523 -0.003253281 5 1 0.000000494 0.000169716 -0.000089442 6 1 0.000014378 -0.000167843 0.000022712 7 1 0.000061445 -0.000169576 -0.000065154 8 1 -0.000026149 0.000167654 0.000006331 ------------------------------------------------------------------- Cartesian Forces: Max 0.003325757 RMS 0.001549153 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002919286 RMS 0.000861306 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 428 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01214 0.05197 0.05328 0.05447 0.15969 Eigenvalues --- 0.16000 0.16000 0.16000 0.16064 0.16542 Eigenvalues --- 0.28272 0.34632 0.34636 0.34636 0.34636 Eigenvalues --- 0.34639 0.354701000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.33431433D-06 EMin= 1.21379354D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00339301 RMS(Int)= 0.00000923 Iteration 2 RMS(Cart)= 0.00000840 RMS(Int)= 0.00000182 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000182 Iteration 1 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06356 -0.00001 0.00000 -0.00003 -0.00003 2.06353 R2 2.90274 0.00004 0.00000 0.00035 0.00035 2.90309 R3 2.06511 0.00007 0.00000 -0.00003 -0.00003 2.06508 R4 2.06251 -0.00006 0.00000 -0.00003 -0.00003 2.06248 R5 2.06356 -0.00001 0.00000 -0.00003 -0.00003 2.06353 R6 2.06511 0.00007 0.00000 -0.00003 -0.00003 2.06508 R7 2.06250 -0.00006 0.00000 -0.00003 -0.00003 2.06248 A1 1.94804 -0.00000 0.00000 0.00009 0.00008 1.94812 A2 1.85016 0.00103 0.00000 0.00292 0.00292 1.85308 A3 1.89455 -0.00098 0.00000 -0.00295 -0.00296 1.89159 A4 1.93563 0.00055 0.00000 0.00171 0.00171 1.93734 A5 1.95880 -0.00054 0.00000 -0.00150 -0.00150 1.95730 A6 1.87175 -0.00000 0.00000 -0.00011 -0.00011 1.87165 A7 1.94804 -0.00000 0.00000 0.00009 0.00008 1.94812 A8 1.93562 0.00055 0.00000 0.00171 0.00171 1.93733 A9 1.95880 -0.00054 0.00000 -0.00150 -0.00150 1.95730 A10 1.85016 0.00103 0.00000 0.00292 0.00292 1.85308 A11 1.89455 -0.00098 0.00000 -0.00296 -0.00296 1.89160 A12 1.87176 -0.00000 0.00000 -0.00011 -0.00011 1.87165 D1 -2.55691 -0.00292 0.00000 0.00000 0.00000 -2.55691 D2 -0.49816 -0.00127 0.00000 0.00483 0.00484 -0.49333 D3 1.59497 -0.00125 0.00000 0.00487 0.00487 1.59983 D4 -0.49816 -0.00127 0.00000 0.00483 0.00484 -0.49333 D5 1.56059 0.00039 0.00000 0.00967 0.00967 1.57026 D6 -2.62947 0.00040 0.00000 0.00970 0.00970 -2.61977 D7 1.59497 -0.00125 0.00000 0.00487 0.00487 1.59984 D8 -2.62947 0.00040 0.00000 0.00970 0.00970 -2.61976 D9 -0.53634 0.00041 0.00000 0.00974 0.00973 -0.52660 Item Value Threshold Converged? Maximum Force 0.000129 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.007714 0.001800 NO RMS Displacement 0.003393 0.001200 NO Predicted change in Energy=-3.153262D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.473331 -0.975107 1.207144 2 6 0 0.006505 -0.001985 1.083881 3 6 0 1.433003 0.001987 1.654101 4 1 0 1.695658 0.975107 2.074164 5 1 0 -0.626726 0.718196 1.607856 6 1 0 -0.013854 0.260057 0.024584 7 1 0 1.530559 -0.718195 2.470198 8 1 0 2.177947 -0.260058 0.900723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091972 0.000000 3 C 2.188285 1.536250 0.000000 4 H 3.042954 2.188288 1.091972 0.000000 5 H 1.746819 1.092791 2.181188 2.382627 0.000000 6 H 1.770649 1.091417 2.194384 2.763061 1.758481 7 H 2.382621 2.181186 1.092791 1.746817 2.731434 8 H 2.763054 2.194382 1.091416 1.770650 3.053394 6 7 8 6 H 0.000000 7 H 3.053394 0.000000 8 H 2.417050 1.758481 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.0583475 19.7955912 19.7572235 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1178994428 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.72D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000570 0.000303 0.001427 Rot= 1.000000 -0.000025 -0.000000 0.000063 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8559601666 A.U. after 6 cycles NFock= 6 Conv=0.46D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001182462 -0.000956220 -0.002944325 2 6 -0.001185686 0.001460179 0.002943640 3 6 -0.001170104 -0.001460192 0.002949752 4 1 0.001173157 0.000956289 -0.002948501 5 1 0.000001060 0.000000281 0.000000847 6 1 0.000000865 -0.000001479 -0.000000283 7 1 -0.000001219 -0.000000123 -0.000000119 8 1 -0.000000535 0.000001265 -0.000001010 ------------------------------------------------------------------- Cartesian Forces: Max 0.002949752 RMS 0.001390015 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002620561 RMS 0.000771366 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 428 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.16D-06 DEPred=-3.15D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.27D-02 DXNew= 5.0454D-01 6.8123D-02 Trust test= 1.00D+00 RLast= 2.27D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01211 0.05213 0.05327 0.05430 0.15969 Eigenvalues --- 0.16000 0.16000 0.16000 0.16064 0.16542 Eigenvalues --- 0.28272 0.34632 0.34636 0.34636 0.34636 Eigenvalues --- 0.34640 0.354711000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.21056533D-02 Quartic linear search produced a step of 0.00130. Iteration 1 RMS(Cart)= 0.00001315 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06353 0.00000 -0.00000 0.00000 0.00000 2.06353 R2 2.90309 -0.00000 0.00000 -0.00000 -0.00000 2.90309 R3 2.06508 -0.00000 -0.00000 -0.00000 -0.00000 2.06508 R4 2.06248 -0.00000 -0.00000 0.00000 0.00000 2.06248 R5 2.06353 0.00000 -0.00000 0.00000 0.00000 2.06353 R6 2.06508 -0.00000 -0.00000 -0.00000 -0.00000 2.06508 R7 2.06248 -0.00000 -0.00000 0.00000 0.00000 2.06248 A1 1.94812 -0.00002 0.00000 -0.00003 -0.00003 1.94809 A2 1.85308 0.00090 0.00000 0.00001 0.00001 1.85309 A3 1.89159 -0.00085 -0.00000 0.00001 0.00000 1.89160 A4 1.93734 0.00047 0.00000 -0.00000 -0.00000 1.93734 A5 1.95730 -0.00047 -0.00000 0.00000 -0.00000 1.95730 A6 1.87165 0.00001 -0.00000 0.00002 0.00002 1.87167 A7 1.94812 -0.00002 0.00000 -0.00003 -0.00003 1.94810 A8 1.93733 0.00047 0.00000 -0.00000 -0.00000 1.93733 A9 1.95730 -0.00047 -0.00000 0.00000 -0.00000 1.95730 A10 1.85308 0.00090 0.00000 0.00001 0.00001 1.85309 A11 1.89160 -0.00085 -0.00000 0.00001 0.00000 1.89160 A12 1.87165 0.00001 -0.00000 0.00002 0.00002 1.87167 D1 -2.55691 -0.00262 0.00000 0.00000 0.00000 -2.55691 D2 -0.49333 -0.00119 0.00001 -0.00001 -0.00000 -0.49333 D3 1.59983 -0.00118 0.00001 0.00001 0.00002 1.59985 D4 -0.49333 -0.00119 0.00001 -0.00001 -0.00000 -0.49333 D5 1.57026 0.00023 0.00001 -0.00002 -0.00001 1.57025 D6 -2.61977 0.00025 0.00001 0.00000 0.00002 -2.61975 D7 1.59984 -0.00118 0.00001 0.00001 0.00002 1.59986 D8 -2.61976 0.00025 0.00001 0.00000 0.00002 -2.61975 D9 -0.52660 0.00027 0.00001 0.00003 0.00004 -0.52657 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000036 0.001800 YES RMS Displacement 0.000013 0.001200 YES Predicted change in Energy=-7.949075D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.092 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5363 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0928 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0914 -DE/DX = 0.0 ! ! R5 R(3,4) 1.092 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0928 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0914 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.6191 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.1735 -DE/DX = 0.0009 ! ! A3 A(1,2,6) 108.3804 -DE/DX = -0.0008 ! ! A4 A(3,2,5) 111.0012 -DE/DX = 0.0005 ! ! A5 A(3,2,6) 112.1451 -DE/DX = -0.0005 ! ! A6 A(5,2,6) 107.2376 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.6193 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.0011 -DE/DX = 0.0005 ! ! A9 A(2,3,8) 112.1449 -DE/DX = -0.0005 ! ! A10 A(4,3,7) 106.1734 -DE/DX = 0.0009 ! ! A11 A(4,3,8) 108.3805 -DE/DX = -0.0008 ! ! A12 A(7,3,8) 107.2376 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -146.5002 -DE/DX = -0.0026 ! ! D2 D(1,2,3,7) -28.2656 -DE/DX = -0.0012 ! ! D3 D(1,2,3,8) 91.6637 -DE/DX = -0.0012 ! ! D4 D(5,2,3,4) -28.2655 -DE/DX = -0.0012 ! ! D5 D(5,2,3,7) 89.9691 -DE/DX = 0.0002 ! ! D6 D(5,2,3,8) -150.1016 -DE/DX = 0.0003 ! ! D7 D(6,2,3,4) 91.664 -DE/DX = -0.0012 ! ! D8 D(6,2,3,7) -150.1014 -DE/DX = 0.0003 ! ! D9 D(6,2,3,8) -30.1721 -DE/DX = 0.0003 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00084522 RMS(Int)= 0.00126484 Iteration 2 RMS(Cart)= 0.00000107 RMS(Int)= 0.00126484 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126484 Iteration 1 RMS(Cart)= 0.00049662 RMS(Int)= 0.00074327 Iteration 2 RMS(Cart)= 0.00029188 RMS(Int)= 0.00082844 Iteration 3 RMS(Cart)= 0.00017156 RMS(Int)= 0.00094335 Iteration 4 RMS(Cart)= 0.00010083 RMS(Int)= 0.00102603 Iteration 5 RMS(Cart)= 0.00005927 RMS(Int)= 0.00107859 Iteration 6 RMS(Cart)= 0.00003483 RMS(Int)= 0.00111064 Iteration 7 RMS(Cart)= 0.00002047 RMS(Int)= 0.00112985 Iteration 8 RMS(Cart)= 0.00001203 RMS(Int)= 0.00114125 Iteration 9 RMS(Cart)= 0.00000707 RMS(Int)= 0.00114799 Iteration 10 RMS(Cart)= 0.00000416 RMS(Int)= 0.00115197 Iteration 11 RMS(Cart)= 0.00000244 RMS(Int)= 0.00115431 Iteration 12 RMS(Cart)= 0.00000144 RMS(Int)= 0.00115569 Iteration 13 RMS(Cart)= 0.00000084 RMS(Int)= 0.00115650 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.473994 -0.974331 1.209912 2 6 0 0.007033 -0.002323 1.082562 3 6 0 1.433530 0.002324 1.652782 4 1 0 1.694230 0.974330 2.076626 5 1 0 -0.625270 0.717842 1.607679 6 1 0 -0.015162 0.259785 0.023318 7 1 0 1.529627 -0.717841 2.469066 8 1 0 2.179768 -0.259787 0.900707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091973 0.000000 3 C 2.188295 1.536250 0.000000 4 H 3.041327 2.188298 1.091973 0.000000 5 H 1.744864 1.092791 2.180059 2.380290 0.000000 6 H 1.772448 1.091417 2.195483 2.765623 1.758479 7 H 2.380284 2.180057 1.092791 1.744863 2.728874 8 H 2.765616 2.195481 1.091416 1.772449 3.053491 6 7 8 6 H 0.000000 7 H 3.053491 0.000000 8 H 2.420224 1.758478 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.0605426 19.7989218 19.7539571 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1180701087 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.72D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000554 -0.000314 -0.001385 Rot= 1.000000 0.000026 -0.000000 -0.000066 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8559015987 A.U. after 6 cycles NFock= 6 Conv=0.30D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001294305 -0.001059764 -0.003244594 2 6 -0.001344399 0.001632619 0.003298071 3 6 -0.001299485 -0.001632636 0.003315930 4 1 0.001299121 0.001059833 -0.003243130 5 1 0.000000607 0.000169517 -0.000090501 6 1 0.000014338 -0.000167877 0.000023361 7 1 0.000062078 -0.000169365 -0.000065980 8 1 -0.000026565 0.000167673 0.000006844 ------------------------------------------------------------------- Cartesian Forces: Max 0.003315930 RMS 0.001547658 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002914226 RMS 0.000859797 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 429 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01210 0.05196 0.05328 0.05446 0.15969 Eigenvalues --- 0.16000 0.16000 0.16000 0.16064 0.16542 Eigenvalues --- 0.28272 0.34632 0.34636 0.34636 0.34636 Eigenvalues --- 0.34640 0.354711000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.37399554D-06 EMin= 1.21032211D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00340757 RMS(Int)= 0.00000931 Iteration 2 RMS(Cart)= 0.00000848 RMS(Int)= 0.00000184 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000184 Iteration 1 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06353 -0.00001 0.00000 -0.00003 -0.00003 2.06350 R2 2.90309 0.00004 0.00000 0.00035 0.00035 2.90344 R3 2.06508 0.00007 0.00000 -0.00003 -0.00003 2.06504 R4 2.06248 -0.00006 0.00000 -0.00003 -0.00003 2.06245 R5 2.06353 -0.00001 0.00000 -0.00003 -0.00003 2.06350 R6 2.06508 0.00007 0.00000 -0.00003 -0.00003 2.06504 R7 2.06248 -0.00006 0.00000 -0.00003 -0.00003 2.06245 A1 1.94813 -0.00000 0.00000 0.00008 0.00008 1.94821 A2 1.85010 0.00103 0.00000 0.00294 0.00293 1.85303 A3 1.89441 -0.00098 0.00000 -0.00297 -0.00297 1.89144 A4 1.93577 0.00055 0.00000 0.00172 0.00172 1.93749 A5 1.95885 -0.00054 0.00000 -0.00151 -0.00151 1.95735 A6 1.87165 -0.00000 0.00000 -0.00011 -0.00011 1.87154 A7 1.94814 -0.00000 0.00000 0.00008 0.00008 1.94822 A8 1.93576 0.00055 0.00000 0.00172 0.00172 1.93748 A9 1.95885 -0.00054 0.00000 -0.00151 -0.00151 1.95734 A10 1.85010 0.00103 0.00000 0.00294 0.00293 1.85303 A11 1.89442 -0.00098 0.00000 -0.00297 -0.00297 1.89144 A12 1.87165 -0.00000 0.00000 -0.00011 -0.00011 1.87154 D1 -2.54819 -0.00291 0.00000 0.00000 0.00000 -2.54818 D2 -0.48936 -0.00126 0.00000 0.00485 0.00486 -0.48450 D3 1.60377 -0.00125 0.00000 0.00489 0.00489 1.60866 D4 -0.48935 -0.00126 0.00000 0.00485 0.00486 -0.48450 D5 1.56948 0.00039 0.00000 0.00971 0.00971 1.57919 D6 -2.62059 0.00040 0.00000 0.00975 0.00975 -2.61084 D7 1.60377 -0.00125 0.00000 0.00489 0.00489 1.60866 D8 -2.62058 0.00040 0.00000 0.00975 0.00975 -2.61084 D9 -0.52746 0.00041 0.00000 0.00978 0.00978 -0.51768 Item Value Threshold Converged? Maximum Force 0.000129 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.007749 0.001800 NO RMS Displacement 0.003407 0.001200 NO Predicted change in Energy=-3.173151D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.475082 -0.973779 1.211044 2 6 0 0.006401 -0.001990 1.083891 3 6 0 1.433072 0.001992 1.654180 4 1 0 1.694239 0.973779 2.078196 5 1 0 -0.625760 0.721350 1.604761 6 1 0 -0.013566 0.255684 0.023529 7 1 0 1.531993 -0.721348 2.467290 8 1 0 2.178466 -0.255686 0.899760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091956 0.000000 3 C 2.188504 1.536436 0.000000 4 H 3.041527 2.188507 1.091956 0.000000 5 H 1.746762 1.092774 2.181446 2.381230 0.000000 6 H 1.770528 1.091403 2.194571 2.766570 1.758385 7 H 2.381223 2.181444 1.092774 1.746761 2.735184 8 H 2.766563 2.194568 1.091402 1.770528 3.052099 6 7 8 6 H 0.000000 7 H 3.052099 0.000000 8 H 2.415426 1.758385 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.0667796 19.7913891 19.7525961 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1157503810 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.72D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000572 0.000309 0.001431 Rot= 1.000000 -0.000026 -0.000000 0.000065 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8559047798 A.U. after 6 cycles NFock= 6 Conv=0.47D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001177795 -0.000967478 -0.002932548 2 6 -0.001181004 0.001477355 0.002931867 3 6 -0.001165383 -0.001477368 0.002938002 4 1 0.001168421 0.000967552 -0.002936758 5 1 0.000001069 0.000000296 0.000000844 6 1 0.000000873 -0.000001494 -0.000000292 7 1 -0.000001238 -0.000000126 -0.000000109 8 1 -0.000000532 0.000001263 -0.000001006 ------------------------------------------------------------------- Cartesian Forces: Max 0.002938002 RMS 0.001387365 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002613603 RMS 0.000769292 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 429 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.18D-06 DEPred=-3.17D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.28D-02 DXNew= 5.0454D-01 6.8434D-02 Trust test= 1.00D+00 RLast= 2.28D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01207 0.05213 0.05327 0.05428 0.15969 Eigenvalues --- 0.16000 0.16000 0.16000 0.16064 0.16543 Eigenvalues --- 0.28272 0.34632 0.34636 0.34636 0.34636 Eigenvalues --- 0.34640 0.354721000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.20711466D-02 Quartic linear search produced a step of 0.00131. Iteration 1 RMS(Cart)= 0.00001323 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06350 0.00000 -0.00000 0.00000 0.00000 2.06350 R2 2.90344 -0.00000 0.00000 -0.00000 -0.00000 2.90344 R3 2.06504 -0.00000 -0.00000 -0.00000 -0.00000 2.06504 R4 2.06245 -0.00000 -0.00000 0.00000 0.00000 2.06245 R5 2.06350 0.00000 -0.00000 0.00000 0.00000 2.06350 R6 2.06504 -0.00000 -0.00000 -0.00000 -0.00000 2.06504 R7 2.06245 -0.00000 -0.00000 0.00000 0.00000 2.06245 A1 1.94821 -0.00001 0.00000 -0.00003 -0.00003 1.94819 A2 1.85303 0.00090 0.00000 0.00001 0.00001 1.85305 A3 1.89144 -0.00084 -0.00000 0.00001 0.00000 1.89144 A4 1.93749 0.00047 0.00000 -0.00000 -0.00000 1.93748 A5 1.95735 -0.00047 -0.00000 0.00000 -0.00000 1.95735 A6 1.87154 0.00001 -0.00000 0.00002 0.00002 1.87156 A7 1.94822 -0.00001 0.00000 -0.00003 -0.00003 1.94819 A8 1.93748 0.00047 0.00000 -0.00000 -0.00000 1.93748 A9 1.95734 -0.00047 -0.00000 0.00000 -0.00000 1.95734 A10 1.85303 0.00090 0.00000 0.00001 0.00001 1.85304 A11 1.89144 -0.00084 -0.00000 0.00001 0.00000 1.89145 A12 1.87154 0.00001 -0.00000 0.00002 0.00002 1.87156 D1 -2.54818 -0.00261 0.00000 0.00000 0.00000 -2.54818 D2 -0.48450 -0.00119 0.00001 -0.00001 -0.00000 -0.48450 D3 1.60866 -0.00117 0.00001 0.00001 0.00002 1.60868 D4 -0.48450 -0.00119 0.00001 -0.00001 -0.00000 -0.48450 D5 1.57919 0.00023 0.00001 -0.00002 -0.00001 1.57918 D6 -2.61084 0.00025 0.00001 0.00000 0.00002 -2.61082 D7 1.60866 -0.00117 0.00001 0.00001 0.00002 1.60868 D8 -2.61084 0.00025 0.00001 0.00000 0.00002 -2.61082 D9 -0.51768 0.00027 0.00001 0.00003 0.00004 -0.51764 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000036 0.001800 YES RMS Displacement 0.000013 0.001200 YES Predicted change in Energy=-7.919346D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.092 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5364 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0928 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0914 -DE/DX = 0.0 ! ! R5 R(3,4) 1.092 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0928 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0914 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.6244 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.171 -DE/DX = 0.0009 ! ! A3 A(1,2,6) 108.3716 -DE/DX = -0.0008 ! ! A4 A(3,2,5) 111.0098 -DE/DX = 0.0005 ! ! A5 A(3,2,6) 112.1477 -DE/DX = -0.0005 ! ! A6 A(5,2,6) 107.2314 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.6247 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.0096 -DE/DX = 0.0005 ! ! A9 A(2,3,8) 112.1476 -DE/DX = -0.0005 ! ! A10 A(4,3,7) 106.1708 -DE/DX = 0.0009 ! ! A11 A(4,3,8) 108.3718 -DE/DX = -0.0008 ! ! A12 A(7,3,8) 107.2314 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -146.0002 -DE/DX = -0.0026 ! ! D2 D(1,2,3,7) -27.7597 -DE/DX = -0.0012 ! ! D3 D(1,2,3,8) 92.1693 -DE/DX = -0.0012 ! ! D4 D(5,2,3,4) -27.7596 -DE/DX = -0.0012 ! ! D5 D(5,2,3,7) 90.4808 -DE/DX = 0.0002 ! ! D6 D(5,2,3,8) -149.5901 -DE/DX = 0.0003 ! ! D7 D(6,2,3,4) 92.1696 -DE/DX = -0.0012 ! ! D8 D(6,2,3,7) -149.59 -DE/DX = 0.0003 ! ! D9 D(6,2,3,8) -29.661 -DE/DX = 0.0003 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00084483 RMS(Int)= 0.00126481 Iteration 2 RMS(Cart)= 0.00000107 RMS(Int)= 0.00126481 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126481 Iteration 1 RMS(Cart)= 0.00049637 RMS(Int)= 0.00074322 Iteration 2 RMS(Cart)= 0.00029172 RMS(Int)= 0.00082838 Iteration 3 RMS(Cart)= 0.00017145 RMS(Int)= 0.00094328 Iteration 4 RMS(Cart)= 0.00010077 RMS(Int)= 0.00102595 Iteration 5 RMS(Cart)= 0.00005922 RMS(Int)= 0.00107850 Iteration 6 RMS(Cart)= 0.00003481 RMS(Int)= 0.00111054 Iteration 7 RMS(Cart)= 0.00002046 RMS(Int)= 0.00112974 Iteration 8 RMS(Cart)= 0.00001202 RMS(Int)= 0.00114114 Iteration 9 RMS(Cart)= 0.00000707 RMS(Int)= 0.00114788 Iteration 10 RMS(Cart)= 0.00000415 RMS(Int)= 0.00115185 Iteration 11 RMS(Cart)= 0.00000244 RMS(Int)= 0.00115419 Iteration 12 RMS(Cart)= 0.00000143 RMS(Int)= 0.00115557 Iteration 13 RMS(Cart)= 0.00000084 RMS(Int)= 0.00115638 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.475739 -0.972992 1.213810 2 6 0 0.006929 -0.002333 1.082574 3 6 0 1.433597 0.002335 1.652862 4 1 0 1.692807 0.972992 2.080652 5 1 0 -0.624310 0.720992 1.604583 6 1 0 -0.014874 0.255408 0.022264 7 1 0 1.531065 -0.720990 2.466161 8 1 0 2.180286 -0.255409 0.899746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091957 0.000000 3 C 2.188514 1.536436 0.000000 4 H 3.039878 2.188517 1.091957 0.000000 5 H 1.744809 1.092774 2.180317 2.378903 0.000000 6 H 1.772327 1.091404 2.195670 2.769127 1.758383 7 H 2.378897 2.180315 1.092774 1.744807 2.732631 8 H 2.769120 2.195667 1.091403 1.772328 3.052198 6 7 8 6 H 0.000000 7 H 3.052198 0.000000 8 H 2.418602 1.758383 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.0689571 19.7947631 19.7492910 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1159213026 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.72D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000553 -0.000319 -0.001383 Rot= 1.000000 0.000027 -0.000000 -0.000067 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8558463628 A.U. after 6 cycles NFock= 6 Conv=0.30D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001289521 -0.001072299 -0.003232190 2 6 -0.001339638 0.001652712 0.003286075 3 6 -0.001294665 -0.001652730 0.003303964 4 1 0.001294035 0.001072374 -0.003230852 5 1 0.000000719 0.000169307 -0.000091563 6 1 0.000014302 -0.000167913 0.000024014 7 1 0.000062712 -0.000169144 -0.000066807 8 1 -0.000026986 0.000167693 0.000007359 ------------------------------------------------------------------- Cartesian Forces: Max 0.003303964 RMS 0.001545192 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002907309 RMS 0.000857743 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 430 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01207 0.05195 0.05327 0.05444 0.15969 Eigenvalues --- 0.16000 0.16000 0.16000 0.16064 0.16543 Eigenvalues --- 0.28272 0.34632 0.34636 0.34636 0.34636 Eigenvalues --- 0.34640 0.354721000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.41388209D-06 EMin= 1.20687145D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00342215 RMS(Int)= 0.00000939 Iteration 2 RMS(Cart)= 0.00000856 RMS(Int)= 0.00000186 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000186 Iteration 1 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06350 -0.00001 0.00000 -0.00003 -0.00003 2.06347 R2 2.90344 0.00004 0.00000 0.00035 0.00035 2.90379 R3 2.06504 0.00007 0.00000 -0.00003 -0.00003 2.06501 R4 2.06245 -0.00006 0.00000 -0.00003 -0.00003 2.06243 R5 2.06350 -0.00001 0.00000 -0.00003 -0.00003 2.06347 R6 2.06504 0.00007 0.00000 -0.00003 -0.00003 2.06501 R7 2.06245 -0.00006 0.00000 -0.00003 -0.00003 2.06243 A1 1.94823 -0.00000 0.00000 0.00008 0.00008 1.94831 A2 1.85006 0.00103 0.00000 0.00295 0.00294 1.85300 A3 1.89426 -0.00097 0.00000 -0.00298 -0.00298 1.89128 A4 1.93592 0.00055 0.00000 0.00173 0.00173 1.93764 A5 1.95890 -0.00054 0.00000 -0.00151 -0.00151 1.95739 A6 1.87154 -0.00000 0.00000 -0.00011 -0.00010 1.87143 A7 1.94823 -0.00000 0.00000 0.00008 0.00008 1.94831 A8 1.93591 0.00055 0.00000 0.00173 0.00173 1.93764 A9 1.95890 -0.00054 0.00000 -0.00151 -0.00151 1.95738 A10 1.85005 0.00103 0.00000 0.00295 0.00294 1.85300 A11 1.89426 -0.00097 0.00000 -0.00298 -0.00298 1.89128 A12 1.87154 -0.00000 0.00000 -0.00011 -0.00010 1.87143 D1 -2.53946 -0.00291 0.00000 0.00000 0.00000 -2.53946 D2 -0.48053 -0.00126 0.00000 0.00488 0.00488 -0.47565 D3 1.61259 -0.00125 0.00000 0.00491 0.00491 1.61750 D4 -0.48052 -0.00126 0.00000 0.00488 0.00488 -0.47565 D5 1.57841 0.00039 0.00000 0.00975 0.00976 1.58816 D6 -2.61166 0.00040 0.00000 0.00979 0.00979 -2.60187 D7 1.61260 -0.00125 0.00000 0.00491 0.00491 1.61751 D8 -2.61166 0.00040 0.00000 0.00979 0.00979 -2.60187 D9 -0.51854 0.00041 0.00000 0.00983 0.00982 -0.50871 Item Value Threshold Converged? Maximum Force 0.000129 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.007785 0.001800 NO RMS Displacement 0.003422 0.001200 NO Predicted change in Energy=-3.193153D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.476836 -0.972430 1.214944 2 6 0 0.006295 -0.001993 1.083907 3 6 0 1.433138 0.001995 1.654265 4 1 0 1.692821 0.972429 2.082230 5 1 0 -0.624789 0.724505 1.601641 6 1 0 -0.013278 0.251289 0.022494 7 1 0 1.533440 -0.724504 2.464360 8 1 0 2.178971 -0.251290 0.898811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091940 0.000000 3 C 2.188722 1.536621 0.000000 4 H 3.040078 2.188725 1.091940 0.000000 5 H 1.746715 1.092756 2.181709 2.379863 0.000000 6 H 1.770398 1.091390 2.194753 2.770077 1.758290 7 H 2.379857 2.181707 1.092756 1.746713 2.738953 8 H 2.770071 2.194751 1.091389 1.770399 3.050773 6 7 8 6 H 0.000000 7 H 3.050773 0.000000 8 H 2.413808 1.758290 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.0751959 19.7871716 19.7479861 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1136008908 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.72D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000574 0.000316 0.001436 Rot= 1.000000 -0.000026 -0.000000 0.000066 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8558495639 A.U. after 6 cycles NFock= 6 Conv=0.47D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001172271 -0.000977942 -0.002918649 2 6 -0.001175462 0.001493320 0.002917971 3 6 -0.001159823 -0.001493333 0.002924121 4 1 0.001162841 0.000978022 -0.002922885 5 1 0.000001078 0.000000310 0.000000840 6 1 0.000000880 -0.000001508 -0.000000300 7 1 -0.000001257 -0.000000130 -0.000000099 8 1 -0.000000529 0.000001261 -0.000001000 ------------------------------------------------------------------- Cartesian Forces: Max 0.002924121 RMS 0.001383731 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002604779 RMS 0.000766669 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 430 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.20D-06 DEPred=-3.19D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.29D-02 DXNew= 5.0454D-01 6.8747D-02 Trust test= 1.00D+00 RLast= 2.29D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01204 0.05212 0.05326 0.05427 0.15969 Eigenvalues --- 0.16000 0.16000 0.16000 0.16065 0.16543 Eigenvalues --- 0.28272 0.34632 0.34636 0.34636 0.34636 Eigenvalues --- 0.34640 0.354731000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.20368743D-02 Quartic linear search produced a step of 0.00133. Iteration 1 RMS(Cart)= 0.00001331 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06347 0.00000 -0.00000 0.00000 0.00000 2.06347 R2 2.90379 -0.00000 0.00000 -0.00000 -0.00000 2.90379 R3 2.06501 -0.00000 -0.00000 -0.00000 -0.00000 2.06501 R4 2.06243 -0.00000 -0.00000 0.00000 0.00000 2.06243 R5 2.06347 0.00000 -0.00000 0.00000 0.00000 2.06347 R6 2.06501 -0.00000 -0.00000 -0.00000 -0.00000 2.06501 R7 2.06243 -0.00000 -0.00000 0.00000 0.00000 2.06243 A1 1.94831 -0.00001 0.00000 -0.00003 -0.00003 1.94828 A2 1.85300 0.00089 0.00000 0.00001 0.00001 1.85301 A3 1.89128 -0.00084 -0.00000 0.00001 0.00000 1.89128 A4 1.93764 0.00047 0.00000 -0.00000 -0.00000 1.93764 A5 1.95739 -0.00046 -0.00000 0.00000 -0.00000 1.95738 A6 1.87143 0.00001 -0.00000 0.00002 0.00002 1.87145 A7 1.94831 -0.00001 0.00000 -0.00003 -0.00003 1.94828 A8 1.93764 0.00047 0.00000 -0.00000 -0.00000 1.93764 A9 1.95738 -0.00046 -0.00000 0.00000 -0.00000 1.95738 A10 1.85300 0.00089 0.00000 0.00001 0.00001 1.85301 A11 1.89128 -0.00084 -0.00000 0.00001 0.00000 1.89128 A12 1.87143 0.00001 -0.00000 0.00002 0.00002 1.87145 D1 -2.53946 -0.00260 0.00000 0.00000 0.00000 -2.53946 D2 -0.47565 -0.00119 0.00001 -0.00001 -0.00000 -0.47565 D3 1.61750 -0.00117 0.00001 0.00001 0.00002 1.61752 D4 -0.47565 -0.00119 0.00001 -0.00001 -0.00000 -0.47565 D5 1.58816 0.00023 0.00001 -0.00002 -0.00001 1.58816 D6 -2.60187 0.00025 0.00001 0.00000 0.00002 -2.60185 D7 1.61751 -0.00117 0.00001 0.00001 0.00002 1.61753 D8 -2.60187 0.00025 0.00001 0.00000 0.00002 -2.60185 D9 -0.50871 0.00027 0.00001 0.00002 0.00004 -0.50868 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000036 0.001800 YES RMS Displacement 0.000013 0.001200 YES Predicted change in Energy=-7.883978D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0919 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5366 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0928 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0914 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0919 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0928 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0914 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.6297 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.1692 -DE/DX = 0.0009 ! ! A3 A(1,2,6) 108.3621 -DE/DX = -0.0008 ! ! A4 A(3,2,5) 111.0187 -DE/DX = 0.0005 ! ! A5 A(3,2,6) 112.1499 -DE/DX = -0.0005 ! ! A6 A(5,2,6) 107.2252 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.63 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.0186 -DE/DX = 0.0005 ! ! A9 A(2,3,8) 112.1498 -DE/DX = -0.0005 ! ! A10 A(4,3,7) 106.1691 -DE/DX = 0.0009 ! ! A11 A(4,3,8) 108.3623 -DE/DX = -0.0008 ! ! A12 A(7,3,8) 107.2252 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -145.5002 -DE/DX = -0.0026 ! ! D2 D(1,2,3,7) -27.2526 -DE/DX = -0.0012 ! ! D3 D(1,2,3,8) 92.6762 -DE/DX = -0.0012 ! ! D4 D(5,2,3,4) -27.2525 -DE/DX = -0.0012 ! ! D5 D(5,2,3,7) 90.995 -DE/DX = 0.0002 ! ! D6 D(5,2,3,8) -149.0761 -DE/DX = 0.0002 ! ! D7 D(6,2,3,4) 92.6764 -DE/DX = -0.0012 ! ! D8 D(6,2,3,7) -149.076 -DE/DX = 0.0002 ! ! D9 D(6,2,3,8) -29.1472 -DE/DX = 0.0003 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00084443 RMS(Int)= 0.00126478 Iteration 2 RMS(Cart)= 0.00000107 RMS(Int)= 0.00126478 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126478 Iteration 1 RMS(Cart)= 0.00049611 RMS(Int)= 0.00074317 Iteration 2 RMS(Cart)= 0.00029155 RMS(Int)= 0.00082832 Iteration 3 RMS(Cart)= 0.00017135 RMS(Int)= 0.00094321 Iteration 4 RMS(Cart)= 0.00010070 RMS(Int)= 0.00102586 Iteration 5 RMS(Cart)= 0.00005918 RMS(Int)= 0.00107840 Iteration 6 RMS(Cart)= 0.00003478 RMS(Int)= 0.00111044 Iteration 7 RMS(Cart)= 0.00002044 RMS(Int)= 0.00112963 Iteration 8 RMS(Cart)= 0.00001201 RMS(Int)= 0.00114103 Iteration 9 RMS(Cart)= 0.00000706 RMS(Int)= 0.00114776 Iteration 10 RMS(Cart)= 0.00000415 RMS(Int)= 0.00115174 Iteration 11 RMS(Cart)= 0.00000244 RMS(Int)= 0.00115408 Iteration 12 RMS(Cart)= 0.00000143 RMS(Int)= 0.00115545 Iteration 13 RMS(Cart)= 0.00000084 RMS(Int)= 0.00115626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.477485 -0.971632 1.217708 2 6 0 0.006822 -0.002341 1.082592 3 6 0 1.433663 0.002343 1.652949 4 1 0 1.691386 0.971632 2.084680 5 1 0 -0.623346 0.724143 1.601461 6 1 0 -0.014586 0.251008 0.021230 7 1 0 1.532518 -0.724141 2.463235 8 1 0 2.180790 -0.251009 0.898797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091941 0.000000 3 C 2.188732 1.536621 0.000000 4 H 3.038407 2.188735 1.091941 0.000000 5 H 1.744762 1.092756 2.180580 2.377547 0.000000 6 H 1.772197 1.091391 2.195852 2.772628 1.758288 7 H 2.377541 2.180578 1.092756 1.744760 2.736408 8 H 2.772621 2.195850 1.091390 1.772198 3.050874 6 7 8 6 H 0.000000 7 H 3.050875 0.000000 8 H 2.416986 1.758288 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.0773543 19.7905888 19.7446426 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1137719622 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.72D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000552 -0.000323 -0.001381 Rot= 1.000000 0.000027 -0.000000 -0.000068 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8557913371 A.U. after 6 cycles NFock= 6 Conv=0.30D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001283889 -0.001084033 -0.003217655 2 6 -0.001334005 0.001671610 0.003271955 3 6 -0.001289013 -0.001671629 0.003289858 4 1 0.001288095 0.001084113 -0.003216444 5 1 0.000000832 0.000169089 -0.000092625 6 1 0.000014268 -0.000167949 0.000024671 7 1 0.000063346 -0.000168915 -0.000067636 8 1 -0.000027411 0.000167714 0.000007874 ------------------------------------------------------------------- Cartesian Forces: Max 0.003289858 RMS 0.001541748 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002898527 RMS 0.000855143 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 431 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01203 0.05195 0.05326 0.05443 0.15969 Eigenvalues --- 0.16000 0.16000 0.16000 0.16065 0.16543 Eigenvalues --- 0.28272 0.34632 0.34636 0.34636 0.34636 Eigenvalues --- 0.34640 0.354731000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.45394565D-06 EMin= 1.20344434D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00343673 RMS(Int)= 0.00000947 Iteration 2 RMS(Cart)= 0.00000863 RMS(Int)= 0.00000187 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000187 Iteration 1 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06347 -0.00001 0.00000 -0.00003 -0.00003 2.06344 R2 2.90379 0.00004 0.00000 0.00035 0.00035 2.90414 R3 2.06501 0.00007 0.00000 -0.00003 -0.00003 2.06497 R4 2.06243 -0.00006 0.00000 -0.00002 -0.00002 2.06240 R5 2.06347 -0.00001 0.00000 -0.00003 -0.00003 2.06344 R6 2.06501 0.00007 0.00000 -0.00003 -0.00003 2.06497 R7 2.06243 -0.00006 0.00000 -0.00002 -0.00002 2.06240 A1 1.94832 -0.00000 0.00000 0.00008 0.00008 1.94840 A2 1.85003 0.00102 0.00000 0.00296 0.00296 1.85299 A3 1.89409 -0.00097 0.00000 -0.00299 -0.00300 1.89110 A4 1.93607 0.00055 0.00000 0.00174 0.00173 1.93781 A5 1.95894 -0.00054 0.00000 -0.00152 -0.00152 1.95742 A6 1.87143 -0.00000 0.00000 -0.00010 -0.00010 1.87132 A7 1.94832 -0.00000 0.00000 0.00008 0.00008 1.94840 A8 1.93607 0.00055 0.00000 0.00174 0.00173 1.93780 A9 1.95894 -0.00054 0.00000 -0.00152 -0.00152 1.95742 A10 1.85002 0.00102 0.00000 0.00296 0.00296 1.85298 A11 1.89410 -0.00097 0.00000 -0.00299 -0.00300 1.89110 A12 1.87143 -0.00000 0.00000 -0.00010 -0.00010 1.87133 D1 -2.53073 -0.00290 0.00000 0.00000 0.00000 -2.53073 D2 -0.47168 -0.00126 0.00000 0.00490 0.00490 -0.46678 D3 1.62144 -0.00125 0.00000 0.00494 0.00494 1.62637 D4 -0.47167 -0.00126 0.00000 0.00490 0.00490 -0.46677 D5 1.58738 0.00039 0.00000 0.00980 0.00980 1.59718 D6 -2.60269 0.00040 0.00000 0.00984 0.00983 -2.59285 D7 1.62144 -0.00125 0.00000 0.00494 0.00494 1.62638 D8 -2.60269 0.00040 0.00000 0.00983 0.00983 -2.59285 D9 -0.50957 0.00041 0.00000 0.00987 0.00987 -0.49970 Item Value Threshold Converged? Maximum Force 0.000130 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.007820 0.001800 NO RMS Displacement 0.003436 0.001200 NO Predicted change in Energy=-3.213253D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.478591 -0.971059 1.218843 2 6 0 0.006186 -0.001994 1.083930 3 6 0 1.433201 0.001996 1.654356 4 1 0 1.691404 0.971059 2.086265 5 1 0 -0.623814 0.727662 1.598495 6 1 0 -0.012989 0.246869 0.021478 7 1 0 1.534902 -0.727660 2.461409 8 1 0 2.179462 -0.246871 0.897876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091924 0.000000 3 C 2.188940 1.536807 0.000000 4 H 3.038606 2.188943 1.091924 0.000000 5 H 1.746676 1.092737 2.181976 2.378528 0.000000 6 H 1.770260 1.091377 2.194930 2.773581 1.758196 7 H 2.378522 2.181975 1.092737 1.746675 2.742742 8 H 2.773575 2.194928 1.091377 1.770261 3.049416 6 7 8 6 H 0.000000 7 H 3.049416 0.000000 8 H 2.412197 1.758195 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.0835904 19.7829415 19.7433974 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1114525402 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.72D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000576 0.000323 0.001441 Rot= 1.000000 -0.000027 -0.000000 0.000067 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8557945584 A.U. after 6 cycles NFock= 6 Conv=0.47D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001165892 -0.000987583 -0.002902627 2 6 -0.001169059 0.001508024 0.002901954 3 6 -0.001153423 -0.001508038 0.002908111 4 1 0.001156417 0.000987668 -0.002906883 5 1 0.000001086 0.000000324 0.000000836 6 1 0.000000887 -0.000001520 -0.000000309 7 1 -0.000001274 -0.000000134 -0.000000089 8 1 -0.000000525 0.000001259 -0.000000994 ------------------------------------------------------------------- Cartesian Forces: Max 0.002908111 RMS 0.001379107 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002594082 RMS 0.000763496 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 431 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.22D-06 DEPred=-3.21D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.30D-02 DXNew= 5.0454D-01 6.9061D-02 Trust test= 1.00D+00 RLast= 2.30D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01200 0.05212 0.05325 0.05425 0.15969 Eigenvalues --- 0.16000 0.16000 0.16000 0.16065 0.16544 Eigenvalues --- 0.28272 0.34632 0.34636 0.34636 0.34636 Eigenvalues --- 0.34640 0.354741000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.20028623D-02 Quartic linear search produced a step of 0.00134. Iteration 1 RMS(Cart)= 0.00001337 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06344 0.00000 -0.00000 0.00000 0.00000 2.06344 R2 2.90414 -0.00000 0.00000 -0.00000 -0.00000 2.90414 R3 2.06497 -0.00000 -0.00000 -0.00000 -0.00000 2.06497 R4 2.06240 0.00000 -0.00000 0.00000 0.00000 2.06240 R5 2.06344 0.00000 -0.00000 0.00000 0.00000 2.06344 R6 2.06497 -0.00000 -0.00000 -0.00000 -0.00000 2.06497 R7 2.06240 0.00000 -0.00000 0.00000 0.00000 2.06240 A1 1.94840 -0.00001 0.00000 -0.00003 -0.00003 1.94837 A2 1.85299 0.00089 0.00000 0.00001 0.00001 1.85300 A3 1.89110 -0.00084 -0.00000 0.00001 0.00000 1.89110 A4 1.93781 0.00047 0.00000 -0.00000 -0.00000 1.93780 A5 1.95742 -0.00046 -0.00000 0.00000 -0.00000 1.95742 A6 1.87132 0.00001 -0.00000 0.00002 0.00002 1.87134 A7 1.94840 -0.00001 0.00000 -0.00003 -0.00003 1.94837 A8 1.93780 0.00047 0.00000 -0.00000 -0.00000 1.93780 A9 1.95742 -0.00046 -0.00000 0.00000 -0.00000 1.95741 A10 1.85298 0.00089 0.00000 0.00001 0.00001 1.85300 A11 1.89110 -0.00084 -0.00000 0.00001 0.00000 1.89110 A12 1.87133 0.00001 -0.00000 0.00002 0.00002 1.87134 D1 -2.53073 -0.00259 0.00000 0.00000 0.00000 -2.53073 D2 -0.46678 -0.00118 0.00001 -0.00001 -0.00000 -0.46678 D3 1.62637 -0.00116 0.00001 0.00001 0.00002 1.62639 D4 -0.46677 -0.00118 0.00001 -0.00001 -0.00000 -0.46678 D5 1.59718 0.00023 0.00001 -0.00002 -0.00001 1.59717 D6 -2.59285 0.00025 0.00001 0.00000 0.00002 -2.59284 D7 1.62638 -0.00116 0.00001 0.00001 0.00002 1.62640 D8 -2.59285 0.00025 0.00001 0.00000 0.00002 -2.59284 D9 -0.49970 0.00027 0.00001 0.00002 0.00004 -0.49966 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000036 0.001800 YES RMS Displacement 0.000013 0.001200 YES Predicted change in Energy=-7.842975D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0919 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5368 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0927 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0914 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0919 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0927 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0914 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.635 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.1682 -DE/DX = 0.0009 ! ! A3 A(1,2,6) 108.3519 -DE/DX = -0.0008 ! ! A4 A(3,2,5) 111.0281 -DE/DX = 0.0005 ! ! A5 A(3,2,6) 112.1517 -DE/DX = -0.0005 ! ! A6 A(5,2,6) 107.219 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.6352 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.028 -DE/DX = 0.0005 ! ! A9 A(2,3,8) 112.1516 -DE/DX = -0.0005 ! ! A10 A(4,3,7) 106.1681 -DE/DX = 0.0009 ! ! A11 A(4,3,8) 108.352 -DE/DX = -0.0008 ! ! A12 A(7,3,8) 107.2191 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -145.0002 -DE/DX = -0.0026 ! ! D2 D(1,2,3,7) -26.7443 -DE/DX = -0.0012 ! ! D3 D(1,2,3,8) 93.1844 -DE/DX = -0.0012 ! ! D4 D(5,2,3,4) -26.7442 -DE/DX = -0.0012 ! ! D5 D(5,2,3,7) 91.5117 -DE/DX = 0.0002 ! ! D6 D(5,2,3,8) -148.5596 -DE/DX = 0.0002 ! ! D7 D(6,2,3,4) 93.1847 -DE/DX = -0.0012 ! ! D8 D(6,2,3,7) -148.5595 -DE/DX = 0.0002 ! ! D9 D(6,2,3,8) -28.6307 -DE/DX = 0.0003 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00084403 RMS(Int)= 0.00126475 Iteration 2 RMS(Cart)= 0.00000107 RMS(Int)= 0.00126475 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126475 Iteration 1 RMS(Cart)= 0.00049585 RMS(Int)= 0.00074312 Iteration 2 RMS(Cart)= 0.00029139 RMS(Int)= 0.00082827 Iteration 3 RMS(Cart)= 0.00017124 RMS(Int)= 0.00094314 Iteration 4 RMS(Cart)= 0.00010063 RMS(Int)= 0.00102578 Iteration 5 RMS(Cart)= 0.00005914 RMS(Int)= 0.00107831 Iteration 6 RMS(Cart)= 0.00003476 RMS(Int)= 0.00111034 Iteration 7 RMS(Cart)= 0.00002043 RMS(Int)= 0.00112952 Iteration 8 RMS(Cart)= 0.00001200 RMS(Int)= 0.00114092 Iteration 9 RMS(Cart)= 0.00000705 RMS(Int)= 0.00114765 Iteration 10 RMS(Cart)= 0.00000415 RMS(Int)= 0.00115162 Iteration 11 RMS(Cart)= 0.00000244 RMS(Int)= 0.00115396 Iteration 12 RMS(Cart)= 0.00000143 RMS(Int)= 0.00115534 Iteration 13 RMS(Cart)= 0.00000084 RMS(Int)= 0.00115615 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.479234 -0.970251 1.221606 2 6 0 0.006712 -0.002347 1.082616 3 6 0 1.433725 0.002349 1.653042 4 1 0 1.689965 0.970251 2.088709 5 1 0 -0.622376 0.727295 1.598315 6 1 0 -0.014297 0.246584 0.020214 7 1 0 1.533985 -0.727293 2.460287 8 1 0 2.181281 -0.246585 0.897862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091925 0.000000 3 C 2.188949 1.536807 0.000000 4 H 3.036913 2.188952 1.091925 0.000000 5 H 1.744724 1.092737 2.180847 2.376223 0.000000 6 H 1.772060 1.091378 2.196029 2.776126 1.758194 7 H 2.376217 2.180846 1.092737 1.744722 2.740204 8 H 2.776119 2.196027 1.091377 1.772060 3.049519 6 7 8 6 H 0.000000 7 H 3.049519 0.000000 8 H 2.415376 1.758194 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.0857284 19.7864015 19.7400157 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1116236552 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.72D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000551 -0.000328 -0.001379 Rot= 1.000000 0.000027 0.000000 -0.000068 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8557365614 A.U. after 6 cycles NFock= 6 Conv=0.30D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001277409 -0.001094934 -0.003200992 2 6 -0.001327499 0.001689265 0.003255713 3 6 -0.001282531 -0.001689285 0.003273614 4 1 0.001281300 0.001095019 -0.003199907 5 1 0.000000945 0.000168861 -0.000093688 6 1 0.000014237 -0.000167985 0.000025332 7 1 0.000063980 -0.000168676 -0.000068464 8 1 -0.000027841 0.000167736 0.000008392 ------------------------------------------------------------------- Cartesian Forces: Max 0.003273614 RMS 0.001537319 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002887872 RMS 0.000851993 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 432 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01200 0.05194 0.05325 0.05441 0.15969 Eigenvalues --- 0.16000 0.16000 0.16000 0.16065 0.16544 Eigenvalues --- 0.28272 0.34632 0.34636 0.34636 0.34636 Eigenvalues --- 0.34640 0.354741000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.49415782D-06 EMin= 1.20004339D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00345130 RMS(Int)= 0.00000955 Iteration 2 RMS(Cart)= 0.00000871 RMS(Int)= 0.00000189 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000189 Iteration 1 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06344 -0.00001 0.00000 -0.00003 -0.00003 2.06341 R2 2.90414 0.00004 0.00000 0.00035 0.00035 2.90449 R3 2.06497 0.00007 0.00000 -0.00004 -0.00004 2.06494 R4 2.06241 -0.00006 0.00000 -0.00002 -0.00002 2.06238 R5 2.06344 -0.00001 0.00000 -0.00003 -0.00003 2.06341 R6 2.06497 0.00007 0.00000 -0.00004 -0.00004 2.06494 R7 2.06240 -0.00006 0.00000 -0.00002 -0.00002 2.06238 A1 1.94841 -0.00000 0.00000 0.00008 0.00008 1.94849 A2 1.85001 0.00102 0.00000 0.00298 0.00297 1.85298 A3 1.89391 -0.00097 0.00000 -0.00301 -0.00301 1.89090 A4 1.93624 0.00055 0.00000 0.00174 0.00174 1.93798 A5 1.95897 -0.00054 0.00000 -0.00153 -0.00153 1.95744 A6 1.87132 -0.00000 0.00000 -0.00010 -0.00010 1.87122 A7 1.94841 -0.00000 0.00000 0.00008 0.00008 1.94849 A8 1.93623 0.00055 0.00000 0.00174 0.00174 1.93797 A9 1.95897 -0.00054 0.00000 -0.00153 -0.00153 1.95744 A10 1.85001 0.00102 0.00000 0.00298 0.00297 1.85298 A11 1.89392 -0.00097 0.00000 -0.00301 -0.00301 1.89091 A12 1.87132 -0.00000 0.00000 -0.00010 -0.00010 1.87122 D1 -2.52201 -0.00289 0.00000 0.00000 0.00000 -2.52200 D2 -0.46280 -0.00125 0.00000 0.00492 0.00492 -0.45788 D3 1.63031 -0.00124 0.00000 0.00496 0.00496 1.63527 D4 -0.46280 -0.00125 0.00000 0.00492 0.00492 -0.45788 D5 1.59640 0.00039 0.00000 0.00984 0.00984 1.60624 D6 -2.59367 0.00040 0.00000 0.00988 0.00988 -2.58379 D7 1.63031 -0.00124 0.00000 0.00496 0.00496 1.63527 D8 -2.59367 0.00040 0.00000 0.00988 0.00988 -2.58379 D9 -0.50056 0.00041 0.00000 0.00992 0.00992 -0.49064 Item Value Threshold Converged? Maximum Force 0.000130 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.007856 0.001800 NO RMS Displacement 0.003451 0.001200 NO Predicted change in Energy=-3.233438D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.480349 -0.969668 1.222743 2 6 0 0.006074 -0.001993 1.083958 3 6 0 1.433262 0.001995 1.654454 4 1 0 1.689989 0.969668 2.090302 5 1 0 -0.622833 0.730819 1.595324 6 1 0 -0.012699 0.242427 0.020481 7 1 0 1.536378 -0.730817 2.458436 8 1 0 2.179940 -0.242428 0.896954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091908 0.000000 3 C 2.189157 1.536992 0.000000 4 H 3.037112 2.189160 1.091908 0.000000 5 H 1.746647 1.092718 2.182248 2.377225 0.000000 6 H 1.770114 1.091365 2.195103 2.777082 1.758102 7 H 2.377219 2.182247 1.092718 1.746645 2.746549 8 H 2.777076 2.195101 1.091364 1.770115 3.048027 6 7 8 6 H 0.000000 7 H 3.048027 0.000000 8 H 2.410592 1.758101 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.0919571 19.7787013 19.7388338 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1093069243 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.72D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000578 0.000329 0.001446 Rot= 1.000000 -0.000027 -0.000000 0.000069 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8557398028 A.U. after 6 cycles NFock= 6 Conv=0.47D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001158657 -0.000996366 -0.002884486 2 6 -0.001161796 0.001521418 0.002883819 3 6 -0.001146187 -0.001521432 0.002889974 4 1 0.001149151 0.000996456 -0.002888755 5 1 0.000001093 0.000000338 0.000000831 6 1 0.000000894 -0.000001531 -0.000000317 7 1 -0.000001291 -0.000000140 -0.000000079 8 1 -0.000000521 0.000001257 -0.000000987 ------------------------------------------------------------------- Cartesian Forces: Max 0.002889974 RMS 0.001373487 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002581504 RMS 0.000759769 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 432 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.24D-06 DEPred=-3.23D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.31D-02 DXNew= 5.0454D-01 6.9374D-02 Trust test= 1.00D+00 RLast= 2.31D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01197 0.05211 0.05324 0.05424 0.15969 Eigenvalues --- 0.16000 0.16000 0.16000 0.16065 0.16544 Eigenvalues --- 0.28273 0.34632 0.34636 0.34636 0.34636 Eigenvalues --- 0.34640 0.354761000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.19691362D-02 Quartic linear search produced a step of 0.00135. Iteration 1 RMS(Cart)= 0.00001343 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06341 0.00000 -0.00000 0.00000 0.00000 2.06341 R2 2.90449 -0.00000 0.00000 -0.00000 -0.00000 2.90449 R3 2.06494 -0.00000 -0.00000 -0.00000 -0.00000 2.06494 R4 2.06238 0.00000 -0.00000 0.00000 0.00000 2.06238 R5 2.06341 0.00000 -0.00000 0.00000 0.00000 2.06341 R6 2.06494 -0.00000 -0.00000 -0.00000 -0.00000 2.06494 R7 2.06238 0.00000 -0.00000 0.00000 0.00000 2.06238 A1 1.94849 -0.00001 0.00000 -0.00003 -0.00003 1.94846 A2 1.85298 0.00088 0.00000 0.00001 0.00001 1.85300 A3 1.89090 -0.00083 -0.00000 0.00001 0.00000 1.89091 A4 1.93798 0.00046 0.00000 -0.00000 -0.00000 1.93797 A5 1.95744 -0.00046 -0.00000 0.00000 -0.00000 1.95744 A6 1.87122 0.00001 -0.00000 0.00002 0.00002 1.87124 A7 1.94849 -0.00001 0.00000 -0.00003 -0.00003 1.94846 A8 1.93797 0.00046 0.00000 -0.00000 -0.00000 1.93797 A9 1.95744 -0.00046 -0.00000 0.00000 -0.00000 1.95744 A10 1.85298 0.00088 0.00000 0.00001 0.00001 1.85299 A11 1.89091 -0.00083 -0.00000 0.00001 0.00000 1.89091 A12 1.87122 0.00001 -0.00000 0.00002 0.00002 1.87124 D1 -2.52200 -0.00258 0.00000 0.00000 0.00000 -2.52200 D2 -0.45788 -0.00118 0.00001 -0.00001 -0.00000 -0.45788 D3 1.63527 -0.00116 0.00001 0.00001 0.00002 1.63529 D4 -0.45788 -0.00118 0.00001 -0.00001 -0.00000 -0.45788 D5 1.60624 0.00023 0.00001 -0.00002 -0.00001 1.60624 D6 -2.58379 0.00025 0.00001 0.00000 0.00002 -2.58378 D7 1.63527 -0.00116 0.00001 0.00001 0.00002 1.63529 D8 -2.58379 0.00025 0.00001 0.00000 0.00002 -2.58377 D9 -0.49064 0.00026 0.00001 0.00002 0.00004 -0.49060 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000036 0.001800 YES RMS Displacement 0.000013 0.001200 YES Predicted change in Energy=-7.796348D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0919 -DE/DX = 0.0 ! ! R2 R(2,3) 1.537 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0927 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0914 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0919 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0927 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0914 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.6401 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.1681 -DE/DX = 0.0009 ! ! A3 A(1,2,6) 108.3408 -DE/DX = -0.0008 ! ! A4 A(3,2,5) 111.0379 -DE/DX = 0.0005 ! ! A5 A(3,2,6) 112.1531 -DE/DX = -0.0005 ! ! A6 A(5,2,6) 107.2129 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.6404 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.0377 -DE/DX = 0.0005 ! ! A9 A(2,3,8) 112.1531 -DE/DX = -0.0005 ! ! A10 A(4,3,7) 106.1679 -DE/DX = 0.0009 ! ! A11 A(4,3,8) 108.3409 -DE/DX = -0.0008 ! ! A12 A(7,3,8) 107.213 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -144.5002 -DE/DX = -0.0026 ! ! D2 D(1,2,3,7) -26.2347 -DE/DX = -0.0012 ! ! D3 D(1,2,3,8) 93.694 -DE/DX = -0.0012 ! ! D4 D(5,2,3,4) -26.2346 -DE/DX = -0.0012 ! ! D5 D(5,2,3,7) 92.0309 -DE/DX = 0.0002 ! ! D6 D(5,2,3,8) -148.0404 -DE/DX = 0.0002 ! ! D7 D(6,2,3,4) 93.6942 -DE/DX = -0.0012 ! ! D8 D(6,2,3,7) -148.0403 -DE/DX = 0.0002 ! ! D9 D(6,2,3,8) -28.1116 -DE/DX = 0.0003 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00084362 RMS(Int)= 0.00126473 Iteration 2 RMS(Cart)= 0.00000108 RMS(Int)= 0.00126472 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126472 Iteration 1 RMS(Cart)= 0.00049558 RMS(Int)= 0.00074307 Iteration 2 RMS(Cart)= 0.00029122 RMS(Int)= 0.00082821 Iteration 3 RMS(Cart)= 0.00017113 RMS(Int)= 0.00094307 Iteration 4 RMS(Cart)= 0.00010057 RMS(Int)= 0.00102570 Iteration 5 RMS(Cart)= 0.00005910 RMS(Int)= 0.00107822 Iteration 6 RMS(Cart)= 0.00003473 RMS(Int)= 0.00111024 Iteration 7 RMS(Cart)= 0.00002041 RMS(Int)= 0.00112942 Iteration 8 RMS(Cart)= 0.00001199 RMS(Int)= 0.00114081 Iteration 9 RMS(Cart)= 0.00000705 RMS(Int)= 0.00114754 Iteration 10 RMS(Cart)= 0.00000414 RMS(Int)= 0.00115151 Iteration 11 RMS(Cart)= 0.00000243 RMS(Int)= 0.00115385 Iteration 12 RMS(Cart)= 0.00000143 RMS(Int)= 0.00115522 Iteration 13 RMS(Cart)= 0.00000084 RMS(Int)= 0.00115603 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.480984 -0.968849 1.225504 2 6 0 0.006600 -0.002351 1.082647 3 6 0 1.433785 0.002353 1.653141 4 1 0 1.688546 0.968849 2.092740 5 1 0 -0.621402 0.730448 1.595143 6 1 0 -0.014007 0.242137 0.019218 7 1 0 1.535466 -0.730446 2.457318 8 1 0 2.181758 -0.242138 0.896941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091909 0.000000 3 C 2.189166 1.536992 0.000000 4 H 3.035397 2.189169 1.091909 0.000000 5 H 1.744695 1.092718 2.181119 2.374931 0.000000 6 H 1.771914 1.091365 2.196202 2.779620 1.758100 7 H 2.374925 2.181118 1.092718 1.744693 2.744018 8 H 2.779614 2.196200 1.091365 1.771914 3.048133 6 7 8 6 H 0.000000 7 H 3.048133 0.000000 8 H 2.413773 1.758100 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.0940732 19.7822038 19.7354143 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1094779761 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.72D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000551 -0.000333 -0.001378 Rot= 1.000000 0.000028 0.000000 -0.000069 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8556820754 A.U. after 6 cycles NFock= 6 Conv=0.30D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001270082 -0.001104969 -0.003182203 2 6 -0.001320121 0.001705627 0.003237352 3 6 -0.001275218 -0.001705648 0.003255233 4 1 0.001273652 0.001105058 -0.003181245 5 1 0.000001058 0.000168623 -0.000094752 6 1 0.000014208 -0.000168021 0.000025998 7 1 0.000064614 -0.000168429 -0.000069294 8 1 -0.000028274 0.000167760 0.000008911 ------------------------------------------------------------------- Cartesian Forces: Max 0.003255233 RMS 0.001531901 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002875338 RMS 0.000848292 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 433 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01197 0.05194 0.05324 0.05440 0.15969 Eigenvalues --- 0.16000 0.16000 0.16000 0.16065 0.16544 Eigenvalues --- 0.28273 0.34632 0.34636 0.34636 0.34636 Eigenvalues --- 0.34640 0.354761000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.53448952D-06 EMin= 1.19667114D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00346585 RMS(Int)= 0.00000964 Iteration 2 RMS(Cart)= 0.00000879 RMS(Int)= 0.00000191 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000191 Iteration 1 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000076 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06341 -0.00001 0.00000 -0.00003 -0.00003 2.06338 R2 2.90449 0.00004 0.00000 0.00035 0.00035 2.90484 R3 2.06494 0.00007 0.00000 -0.00004 -0.00004 2.06490 R4 2.06238 -0.00006 0.00000 -0.00002 -0.00002 2.06236 R5 2.06341 -0.00001 0.00000 -0.00003 -0.00003 2.06338 R6 2.06494 0.00007 0.00000 -0.00004 -0.00004 2.06490 R7 2.06238 -0.00006 0.00000 -0.00002 -0.00002 2.06236 A1 1.94850 -0.00000 0.00000 0.00008 0.00008 1.94858 A2 1.85001 0.00102 0.00000 0.00299 0.00298 1.85299 A3 1.89372 -0.00096 0.00000 -0.00302 -0.00302 1.89070 A4 1.93641 0.00055 0.00000 0.00175 0.00175 1.93815 A5 1.95899 -0.00053 0.00000 -0.00153 -0.00154 1.95746 A6 1.87122 -0.00000 0.00000 -0.00010 -0.00010 1.87111 A7 1.94850 -0.00000 0.00000 0.00008 0.00008 1.94858 A8 1.93640 0.00055 0.00000 0.00175 0.00175 1.93815 A9 1.95899 -0.00053 0.00000 -0.00153 -0.00154 1.95746 A10 1.85001 0.00102 0.00000 0.00299 0.00298 1.85299 A11 1.89372 -0.00096 0.00000 -0.00302 -0.00302 1.89070 A12 1.87122 -0.00000 0.00000 -0.00010 -0.00010 1.87111 D1 -2.51328 -0.00288 0.00000 0.00000 0.00000 -2.51328 D2 -0.45391 -0.00125 0.00000 0.00494 0.00494 -0.44897 D3 1.63920 -0.00123 0.00000 0.00498 0.00498 1.64418 D4 -0.45391 -0.00125 0.00000 0.00494 0.00494 -0.44896 D5 1.60546 0.00038 0.00000 0.00988 0.00989 1.61535 D6 -2.58461 0.00040 0.00000 0.00992 0.00992 -2.57469 D7 1.63921 -0.00123 0.00000 0.00498 0.00498 1.64419 D8 -2.58461 0.00040 0.00000 0.00992 0.00992 -2.57469 D9 -0.49150 0.00041 0.00000 0.00997 0.00996 -0.48153 Item Value Threshold Converged? Maximum Force 0.000130 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.007891 0.001800 NO RMS Displacement 0.003465 0.001200 NO Predicted change in Energy=-3.253693D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.482108 -0.968256 1.226643 2 6 0 0.005960 -0.001990 1.083993 3 6 0 1.433320 0.001991 1.654558 4 1 0 1.688575 0.968255 2.094339 5 1 0 -0.621848 0.733977 1.592128 6 1 0 -0.012409 0.237961 0.019504 7 1 0 1.537867 -0.733975 2.455441 8 1 0 2.180403 -0.237962 0.896046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091892 0.000000 3 C 2.189373 1.537177 0.000000 4 H 3.035595 2.189376 1.091892 0.000000 5 H 1.746626 1.092699 2.182525 2.375954 0.000000 6 H 1.769960 1.091353 2.195271 2.780579 1.758008 7 H 2.375948 2.182523 1.092699 1.746624 2.750374 8 H 2.780573 2.195270 1.091352 1.769960 3.046606 6 7 8 6 H 0.000000 7 H 3.046605 0.000000 8 H 2.408995 1.758008 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.1002899 19.7744537 19.7342992 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1071656634 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.72D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000580 0.000336 0.001451 Rot= 1.000000 -0.000028 -0.000000 0.000070 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8556853371 A.U. after 6 cycles NFock= 6 Conv=0.47D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001150569 -0.001004261 -0.002864231 2 6 -0.001153675 0.001533455 0.002863571 3 6 -0.001138115 -0.001533468 0.002869714 4 1 0.001141044 0.001004355 -0.002868504 5 1 0.000001100 0.000000350 0.000000825 6 1 0.000000900 -0.000001539 -0.000000325 7 1 -0.000001308 -0.000000146 -0.000000070 8 1 -0.000000516 0.000001254 -0.000000980 ------------------------------------------------------------------- Cartesian Forces: Max 0.002869714 RMS 0.001366867 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002567042 RMS 0.000755488 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 433 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.26D-06 DEPred=-3.25D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.32D-02 DXNew= 5.0454D-01 6.9688D-02 Trust test= 1.00D+00 RLast= 2.32D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01194 0.05211 0.05323 0.05422 0.15969 Eigenvalues --- 0.16000 0.16000 0.16000 0.16065 0.16544 Eigenvalues --- 0.28273 0.34632 0.34636 0.34636 0.34636 Eigenvalues --- 0.34640 0.354771000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.19357202D-02 Quartic linear search produced a step of 0.00136. Iteration 1 RMS(Cart)= 0.00001347 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06338 0.00000 -0.00000 0.00000 0.00000 2.06338 R2 2.90484 -0.00000 0.00000 -0.00000 -0.00000 2.90484 R3 2.06490 0.00000 -0.00000 -0.00000 -0.00000 2.06490 R4 2.06236 0.00000 -0.00000 0.00000 0.00000 2.06236 R5 2.06338 0.00000 -0.00000 0.00000 0.00000 2.06338 R6 2.06490 -0.00000 -0.00000 -0.00000 -0.00000 2.06490 R7 2.06236 0.00000 -0.00000 0.00000 0.00000 2.06236 A1 1.94858 -0.00001 0.00000 -0.00003 -0.00003 1.94855 A2 1.85299 0.00088 0.00000 0.00001 0.00001 1.85301 A3 1.89070 -0.00083 -0.00000 0.00001 0.00000 1.89070 A4 1.93815 0.00046 0.00000 -0.00000 -0.00000 1.93815 A5 1.95746 -0.00046 -0.00000 0.00000 -0.00000 1.95746 A6 1.87111 0.00001 -0.00000 0.00002 0.00002 1.87113 A7 1.94858 -0.00001 0.00000 -0.00003 -0.00003 1.94855 A8 1.93815 0.00046 0.00000 -0.00000 -0.00000 1.93815 A9 1.95746 -0.00046 -0.00000 0.00000 -0.00000 1.95746 A10 1.85299 0.00088 0.00000 0.00001 0.00001 1.85300 A11 1.89070 -0.00083 -0.00000 0.00001 0.00000 1.89070 A12 1.87111 0.00001 -0.00000 0.00002 0.00002 1.87113 D1 -2.51328 -0.00257 0.00000 0.00000 0.00000 -2.51328 D2 -0.44897 -0.00117 0.00001 -0.00001 -0.00000 -0.44897 D3 1.64418 -0.00115 0.00001 0.00001 0.00002 1.64420 D4 -0.44896 -0.00117 0.00001 -0.00001 -0.00000 -0.44897 D5 1.61535 0.00023 0.00001 -0.00002 -0.00000 1.61534 D6 -2.57469 0.00025 0.00001 0.00000 0.00002 -2.57467 D7 1.64419 -0.00115 0.00001 0.00001 0.00002 1.64421 D8 -2.57469 0.00025 0.00001 0.00000 0.00002 -2.57467 D9 -0.48153 0.00026 0.00001 0.00002 0.00004 -0.48150 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000036 0.001800 YES RMS Displacement 0.000014 0.001200 YES Predicted change in Energy=-7.744109D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0919 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5372 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0927 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0914 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0919 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0927 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0914 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.6453 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.1687 -DE/DX = 0.0009 ! ! A3 A(1,2,6) 108.329 -DE/DX = -0.0008 ! ! A4 A(3,2,5) 111.048 -DE/DX = 0.0005 ! ! A5 A(3,2,6) 112.1542 -DE/DX = -0.0005 ! ! A6 A(5,2,6) 107.2069 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.6455 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.0479 -DE/DX = 0.0005 ! ! A9 A(2,3,8) 112.1541 -DE/DX = -0.0005 ! ! A10 A(4,3,7) 106.1686 -DE/DX = 0.0009 ! ! A11 A(4,3,8) 108.3291 -DE/DX = -0.0008 ! ! A12 A(7,3,8) 107.207 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -144.0002 -DE/DX = -0.0026 ! ! D2 D(1,2,3,7) -25.7239 -DE/DX = -0.0012 ! ! D3 D(1,2,3,8) 94.2049 -DE/DX = -0.0012 ! ! D4 D(5,2,3,4) -25.7238 -DE/DX = -0.0012 ! ! D5 D(5,2,3,7) 92.5525 -DE/DX = 0.0002 ! ! D6 D(5,2,3,8) -147.5187 -DE/DX = 0.0002 ! ! D7 D(6,2,3,4) 94.2051 -DE/DX = -0.0012 ! ! D8 D(6,2,3,7) -147.5187 -DE/DX = 0.0002 ! ! D9 D(6,2,3,8) -27.5899 -DE/DX = 0.0003 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00084320 RMS(Int)= 0.00126470 Iteration 2 RMS(Cart)= 0.00000108 RMS(Int)= 0.00126470 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126470 Iteration 1 RMS(Cart)= 0.00049531 RMS(Int)= 0.00074301 Iteration 2 RMS(Cart)= 0.00029105 RMS(Int)= 0.00082816 Iteration 3 RMS(Cart)= 0.00017102 RMS(Int)= 0.00094301 Iteration 4 RMS(Cart)= 0.00010050 RMS(Int)= 0.00102562 Iteration 5 RMS(Cart)= 0.00005905 RMS(Int)= 0.00107813 Iteration 6 RMS(Cart)= 0.00003470 RMS(Int)= 0.00111014 Iteration 7 RMS(Cart)= 0.00002039 RMS(Int)= 0.00112931 Iteration 8 RMS(Cart)= 0.00001198 RMS(Int)= 0.00114070 Iteration 9 RMS(Cart)= 0.00000704 RMS(Int)= 0.00114743 Iteration 10 RMS(Cart)= 0.00000414 RMS(Int)= 0.00115140 Iteration 11 RMS(Cart)= 0.00000243 RMS(Int)= 0.00115373 Iteration 12 RMS(Cart)= 0.00000143 RMS(Int)= 0.00115511 Iteration 13 RMS(Cart)= 0.00000084 RMS(Int)= 0.00115592 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.482736 -0.967426 1.229402 2 6 0 0.006485 -0.002353 1.082684 3 6 0 1.433843 0.002354 1.653247 4 1 0 1.687128 0.967426 2.096771 5 1 0 -0.620423 0.733601 1.591946 6 1 0 -0.013717 0.237666 0.018242 7 1 0 1.536960 -0.733600 2.454327 8 1 0 2.182220 -0.237667 0.896034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091893 0.000000 3 C 2.189381 1.537177 0.000000 4 H 3.033858 2.189385 1.091893 0.000000 5 H 1.744675 1.092699 2.181396 2.373671 0.000000 6 H 1.771760 1.091354 2.196370 2.783111 1.758006 7 H 2.373665 2.181394 1.092699 1.744673 2.747850 8 H 2.783105 2.196368 1.091353 1.771760 3.046714 6 7 8 6 H 0.000000 7 H 3.046714 0.000000 8 H 2.412178 1.758006 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.1023828 19.7779984 19.7308422 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1073365445 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.72D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000550 -0.000337 -0.001376 Rot= 1.000000 0.000028 0.000000 -0.000070 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8556279189 A.U. after 6 cycles NFock= 6 Conv=0.30D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001261910 -0.001114108 -0.003161293 2 6 -0.001311872 0.001720650 0.003216874 3 6 -0.001267078 -0.001720671 0.003234720 4 1 0.001265153 0.001114200 -0.003160460 5 1 0.000001170 0.000168375 -0.000095815 6 1 0.000014182 -0.000168056 0.000026667 7 1 0.000065249 -0.000168174 -0.000070124 8 1 -0.000028712 0.000167785 0.000009431 ------------------------------------------------------------------- Cartesian Forces: Max 0.003234720 RMS 0.001525488 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002860921 RMS 0.000844039 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 434 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01193 0.05194 0.05323 0.05438 0.15969 Eigenvalues --- 0.16000 0.16000 0.16000 0.16065 0.16545 Eigenvalues --- 0.28273 0.34632 0.34636 0.34636 0.34636 Eigenvalues --- 0.34640 0.354771000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.57491157D-06 EMin= 1.19333002D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00348036 RMS(Int)= 0.00000972 Iteration 2 RMS(Cart)= 0.00000887 RMS(Int)= 0.00000192 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000192 Iteration 1 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000076 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06338 -0.00001 0.00000 -0.00003 -0.00003 2.06335 R2 2.90484 0.00004 0.00000 0.00035 0.00035 2.90519 R3 2.06490 0.00007 0.00000 -0.00004 -0.00004 2.06486 R4 2.06236 -0.00006 0.00000 -0.00002 -0.00002 2.06234 R5 2.06338 -0.00001 0.00000 -0.00003 -0.00003 2.06335 R6 2.06490 0.00007 0.00000 -0.00004 -0.00004 2.06486 R7 2.06236 -0.00006 0.00000 -0.00002 -0.00002 2.06234 A1 1.94859 -0.00000 0.00000 0.00008 0.00008 1.94867 A2 1.85002 0.00101 0.00000 0.00300 0.00300 1.85302 A3 1.89352 -0.00096 0.00000 -0.00303 -0.00304 1.89048 A4 1.93658 0.00054 0.00000 0.00176 0.00175 1.93834 A5 1.95901 -0.00053 0.00000 -0.00154 -0.00154 1.95747 A6 1.87111 -0.00000 0.00000 -0.00010 -0.00010 1.87101 A7 1.94859 -0.00000 0.00000 0.00008 0.00008 1.94867 A8 1.93658 0.00054 0.00000 0.00176 0.00175 1.93834 A9 1.95901 -0.00053 0.00000 -0.00154 -0.00154 1.95747 A10 1.85002 0.00101 0.00000 0.00300 0.00300 1.85302 A11 1.89352 -0.00096 0.00000 -0.00303 -0.00304 1.89048 A12 1.87111 -0.00000 0.00000 -0.00010 -0.00010 1.87101 D1 -2.50455 -0.00286 0.00000 0.00000 0.00000 -2.50455 D2 -0.44500 -0.00124 0.00000 0.00496 0.00497 -0.44003 D3 1.64812 -0.00123 0.00000 0.00501 0.00501 1.65312 D4 -0.44499 -0.00124 0.00000 0.00496 0.00497 -0.44003 D5 1.61456 0.00038 0.00000 0.00993 0.00993 1.62449 D6 -2.57551 0.00039 0.00000 0.00997 0.00997 -2.56554 D7 1.64812 -0.00123 0.00000 0.00501 0.00501 1.65313 D8 -2.57551 0.00039 0.00000 0.00997 0.00997 -2.56554 D9 -0.48239 0.00040 0.00000 0.01001 0.01001 -0.47238 Item Value Threshold Converged? Maximum Force 0.000130 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.007926 0.001800 NO RMS Displacement 0.003480 0.001200 NO Predicted change in Energy=-3.274003D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.483868 -0.966822 1.230542 2 6 0 0.005844 -0.001984 1.084035 3 6 0 1.433375 0.001985 1.654667 4 1 0 1.687163 0.966821 2.098378 5 1 0 -0.620856 0.737136 1.588906 6 1 0 -0.012119 0.233472 0.018547 7 1 0 1.539369 -0.737134 2.452423 8 1 0 2.180853 -0.233473 0.895153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091877 0.000000 3 C 2.189587 1.537362 0.000000 4 H 3.034055 2.189590 1.091877 0.000000 5 H 1.746614 1.092679 2.182805 2.374715 0.000000 6 H 1.769798 1.091342 2.195434 2.784072 1.757916 7 H 2.374708 2.182804 1.092679 1.746612 2.754216 8 H 2.784066 2.195433 1.091341 1.769798 3.045152 6 7 8 6 H 0.000000 7 H 3.045151 0.000000 8 H 2.407406 1.757916 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.1085828 19.7702015 19.7297975 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1050304021 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.72D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000582 0.000343 0.001455 Rot= 1.000000 -0.000029 -0.000000 0.000072 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8556312008 A.U. after 6 cycles NFock= 6 Conv=0.48D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001141630 -0.001011238 -0.002841869 2 6 -0.001144698 0.001544087 0.002841215 3 6 -0.001129211 -0.001544100 0.002847338 4 1 0.001132099 0.001011335 -0.002846137 5 1 0.000001106 0.000000362 0.000000820 6 1 0.000000906 -0.000001545 -0.000000333 7 1 -0.000001323 -0.000000154 -0.000000062 8 1 -0.000000510 0.000001252 -0.000000971 ------------------------------------------------------------------- Cartesian Forces: Max 0.002847338 RMS 0.001359240 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002550692 RMS 0.000750653 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 434 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.28D-06 DEPred=-3.27D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.33D-02 DXNew= 5.0454D-01 7.0002D-02 Trust test= 1.00D+00 RLast= 2.33D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01190 0.05211 0.05322 0.05420 0.15969 Eigenvalues --- 0.16000 0.16000 0.16000 0.16065 0.16545 Eigenvalues --- 0.28274 0.34632 0.34636 0.34636 0.34636 Eigenvalues --- 0.34640 0.354781000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.19026372D-02 Quartic linear search produced a step of 0.00137. Iteration 1 RMS(Cart)= 0.00001351 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06335 0.00000 -0.00000 0.00000 0.00000 2.06335 R2 2.90519 -0.00000 0.00000 -0.00000 -0.00000 2.90519 R3 2.06486 0.00000 -0.00000 -0.00000 -0.00000 2.06486 R4 2.06234 0.00000 -0.00000 0.00000 0.00000 2.06234 R5 2.06335 0.00000 -0.00000 0.00000 0.00000 2.06335 R6 2.06486 0.00000 -0.00000 -0.00000 -0.00000 2.06486 R7 2.06234 0.00000 -0.00000 0.00000 0.00000 2.06234 A1 1.94867 -0.00001 0.00000 -0.00003 -0.00003 1.94864 A2 1.85302 0.00087 0.00000 0.00001 0.00001 1.85303 A3 1.89048 -0.00082 -0.00000 0.00001 0.00000 1.89048 A4 1.93834 0.00046 0.00000 -0.00000 -0.00000 1.93834 A5 1.95747 -0.00045 -0.00000 0.00000 -0.00000 1.95747 A6 1.87101 0.00001 -0.00000 0.00002 0.00002 1.87103 A7 1.94867 -0.00001 0.00000 -0.00003 -0.00003 1.94864 A8 1.93834 0.00046 0.00000 -0.00000 -0.00000 1.93833 A9 1.95747 -0.00045 -0.00000 0.00000 -0.00000 1.95747 A10 1.85302 0.00087 0.00000 0.00001 0.00001 1.85303 A11 1.89048 -0.00082 -0.00000 0.00001 0.00000 1.89048 A12 1.87101 0.00001 -0.00000 0.00002 0.00002 1.87103 D1 -2.50455 -0.00255 0.00000 0.00000 0.00000 -2.50455 D2 -0.44003 -0.00116 0.00001 -0.00001 -0.00000 -0.44003 D3 1.65312 -0.00114 0.00001 0.00001 0.00002 1.65314 D4 -0.44003 -0.00116 0.00001 -0.00001 -0.00000 -0.44003 D5 1.62449 0.00023 0.00001 -0.00002 -0.00000 1.62449 D6 -2.56554 0.00024 0.00001 0.00000 0.00002 -2.56552 D7 1.65313 -0.00114 0.00001 0.00001 0.00002 1.65315 D8 -2.56554 0.00024 0.00001 0.00000 0.00002 -2.56552 D9 -0.47238 0.00026 0.00001 0.00002 0.00004 -0.47234 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000036 0.001800 YES RMS Displacement 0.000014 0.001200 YES Predicted change in Energy=-7.686275D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0919 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5374 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0927 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0913 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0919 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0927 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0913 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.6503 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.1702 -DE/DX = 0.0009 ! ! A3 A(1,2,6) 108.3165 -DE/DX = -0.0008 ! ! A4 A(3,2,5) 111.0586 -DE/DX = 0.0005 ! ! A5 A(3,2,6) 112.1548 -DE/DX = -0.0005 ! ! A6 A(5,2,6) 107.201 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.6506 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.0584 -DE/DX = 0.0005 ! ! A9 A(2,3,8) 112.1548 -DE/DX = -0.0005 ! ! A10 A(4,3,7) 106.17 -DE/DX = 0.0009 ! ! A11 A(4,3,8) 108.3165 -DE/DX = -0.0008 ! ! A12 A(7,3,8) 107.201 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -143.5002 -DE/DX = -0.0026 ! ! D2 D(1,2,3,7) -25.2118 -DE/DX = -0.0012 ! ! D3 D(1,2,3,8) 94.7171 -DE/DX = -0.0011 ! ! D4 D(5,2,3,4) -25.2117 -DE/DX = -0.0012 ! ! D5 D(5,2,3,7) 93.0766 -DE/DX = 0.0002 ! ! D6 D(5,2,3,8) -146.9945 -DE/DX = 0.0002 ! ! D7 D(6,2,3,4) 94.7173 -DE/DX = -0.0011 ! ! D8 D(6,2,3,7) -146.9944 -DE/DX = 0.0002 ! ! D9 D(6,2,3,8) -27.0655 -DE/DX = 0.0003 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00084278 RMS(Int)= 0.00126467 Iteration 2 RMS(Cart)= 0.00000108 RMS(Int)= 0.00126467 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126467 Iteration 1 RMS(Cart)= 0.00049504 RMS(Int)= 0.00074297 Iteration 2 RMS(Cart)= 0.00029087 RMS(Int)= 0.00082810 Iteration 3 RMS(Cart)= 0.00017091 RMS(Int)= 0.00094294 Iteration 4 RMS(Cart)= 0.00010043 RMS(Int)= 0.00102555 Iteration 5 RMS(Cart)= 0.00005901 RMS(Int)= 0.00107804 Iteration 6 RMS(Cart)= 0.00003468 RMS(Int)= 0.00111004 Iteration 7 RMS(Cart)= 0.00002038 RMS(Int)= 0.00112921 Iteration 8 RMS(Cart)= 0.00001197 RMS(Int)= 0.00114059 Iteration 9 RMS(Cart)= 0.00000704 RMS(Int)= 0.00114732 Iteration 10 RMS(Cart)= 0.00000413 RMS(Int)= 0.00115129 Iteration 11 RMS(Cart)= 0.00000243 RMS(Int)= 0.00115362 Iteration 12 RMS(Cart)= 0.00000143 RMS(Int)= 0.00115499 Iteration 13 RMS(Cart)= 0.00000084 RMS(Int)= 0.00115580 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.484489 -0.965982 1.233300 2 6 0 0.006369 -0.002352 1.082727 3 6 0 1.433897 0.002353 1.653358 4 1 0 1.685712 0.965982 2.100803 5 1 0 -0.619438 0.736756 1.588723 6 1 0 -0.013426 0.233172 0.017286 7 1 0 1.538468 -0.736754 2.451313 8 1 0 2.182669 -0.233173 0.895141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091878 0.000000 3 C 2.189596 1.537362 0.000000 4 H 3.032296 2.189599 1.091878 0.000000 5 H 1.744664 1.092679 2.181676 2.372443 0.000000 6 H 1.771599 1.091342 2.196533 2.786597 1.757914 7 H 2.372437 2.181674 1.092679 1.744662 2.751700 8 H 2.786592 2.196532 1.091341 1.771599 3.045263 6 7 8 6 H 0.000000 7 H 3.045262 0.000000 8 H 2.410590 1.757914 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.1106511 19.7737881 19.7263033 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1052010035 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.72D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000549 -0.000342 -0.001374 Rot= 1.000000 0.000029 0.000000 -0.000071 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8555741318 A.U. after 6 cycles NFock= 6 Conv=0.30D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001252895 -0.001122319 -0.003138270 2 6 -0.001302755 0.001734285 0.003194288 3 6 -0.001258114 -0.001734306 0.003212081 4 1 0.001255805 0.001122413 -0.003137560 5 1 0.000001283 0.000168116 -0.000096878 6 1 0.000014157 -0.000168090 0.000027341 7 1 0.000065883 -0.000167910 -0.000070955 8 1 -0.000029154 0.000167811 0.000009954 ------------------------------------------------------------------- Cartesian Forces: Max 0.003212081 RMS 0.001518076 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002844617 RMS 0.000839233 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 435 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01190 0.05194 0.05322 0.05436 0.15969 Eigenvalues --- 0.16000 0.16000 0.16000 0.16065 0.16545 Eigenvalues --- 0.28274 0.34632 0.34636 0.34636 0.34636 Eigenvalues --- 0.34640 0.354781000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.61539426D-06 EMin= 1.19002231D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00349482 RMS(Int)= 0.00000980 Iteration 2 RMS(Cart)= 0.00000895 RMS(Int)= 0.00000194 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000194 Iteration 1 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000076 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06335 -0.00001 0.00000 -0.00003 -0.00003 2.06332 R2 2.90519 0.00004 0.00000 0.00035 0.00035 2.90554 R3 2.06486 0.00007 0.00000 -0.00004 -0.00004 2.06482 R4 2.06234 -0.00006 0.00000 -0.00002 -0.00002 2.06232 R5 2.06335 -0.00001 0.00000 -0.00003 -0.00003 2.06332 R6 2.06486 0.00007 0.00000 -0.00004 -0.00004 2.06482 R7 2.06234 -0.00006 0.00000 -0.00002 -0.00002 2.06232 A1 1.94868 -0.00000 0.00000 0.00008 0.00008 1.94875 A2 1.85005 0.00100 0.00000 0.00301 0.00301 1.85306 A3 1.89330 -0.00095 0.00000 -0.00305 -0.00305 1.89025 A4 1.93677 0.00054 0.00000 0.00176 0.00176 1.93853 A5 1.95902 -0.00053 0.00000 -0.00155 -0.00155 1.95747 A6 1.87101 -0.00000 0.00000 -0.00010 -0.00010 1.87091 A7 1.94868 -0.00000 0.00000 0.00008 0.00008 1.94876 A8 1.93677 0.00054 0.00000 0.00176 0.00176 1.93853 A9 1.95902 -0.00053 0.00000 -0.00155 -0.00155 1.95747 A10 1.85005 0.00100 0.00000 0.00301 0.00301 1.85306 A11 1.89330 -0.00095 0.00000 -0.00305 -0.00305 1.89025 A12 1.87101 -0.00000 0.00000 -0.00010 -0.00010 1.87091 D1 -2.49583 -0.00284 0.00000 0.00000 0.00000 -2.49582 D2 -0.43606 -0.00123 0.00000 0.00499 0.00499 -0.43107 D3 1.65706 -0.00122 0.00000 0.00503 0.00503 1.66209 D4 -0.43606 -0.00123 0.00000 0.00499 0.00499 -0.43107 D5 1.62371 0.00038 0.00000 0.00997 0.00997 1.63368 D6 -2.56636 0.00039 0.00000 0.01001 0.01001 -2.55634 D7 1.65706 -0.00122 0.00000 0.00503 0.00503 1.66209 D8 -2.56636 0.00039 0.00000 0.01001 0.01001 -2.55634 D9 -0.47324 0.00040 0.00000 0.01006 0.01005 -0.46318 Item Value Threshold Converged? Maximum Force 0.000131 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.007962 0.001800 NO RMS Displacement 0.003494 0.001200 NO Predicted change in Energy=-3.294354D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.485630 -0.965367 1.234442 2 6 0 0.005726 -0.001976 1.084082 3 6 0 1.433428 0.001977 1.654783 4 1 0 1.685751 0.965366 2.102417 5 1 0 -0.619859 0.740295 1.585659 6 1 0 -0.011828 0.228959 0.017610 7 1 0 1.540885 -0.740293 2.449384 8 1 0 2.181288 -0.228960 0.894274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091861 0.000000 3 C 2.189801 1.537546 0.000000 4 H 3.032492 2.189804 1.091861 0.000000 5 H 1.746612 1.092658 2.183090 2.373507 0.000000 6 H 1.769628 1.091331 2.195592 2.787560 1.757824 7 H 2.373501 2.183088 1.092658 1.746610 2.758074 8 H 2.787555 2.195591 1.091330 1.769628 3.043665 6 7 8 6 H 0.000000 7 H 3.043664 0.000000 8 H 2.405825 1.757824 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.1168295 19.7659475 19.7253328 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1029028079 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.72D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000584 0.000350 0.001460 Rot= 1.000000 -0.000029 -0.000000 0.000073 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8555774341 A.U. after 6 cycles NFock= 6 Conv=0.48D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001131844 -0.001017266 -0.002817409 2 6 -0.001134868 0.001553268 0.002816760 3 6 -0.001119478 -0.001553280 0.002822854 4 1 0.001122320 0.001017365 -0.002821662 5 1 0.000001111 0.000000373 0.000000814 6 1 0.000000911 -0.000001548 -0.000000341 7 1 -0.000001337 -0.000000163 -0.000000055 8 1 -0.000000503 0.000001249 -0.000000962 ------------------------------------------------------------------- Cartesian Forces: Max 0.002822854 RMS 0.001350605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002532453 RMS 0.000745262 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 435 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.30D-06 DEPred=-3.29D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.34D-02 DXNew= 5.0454D-01 7.0316D-02 Trust test= 1.00D+00 RLast= 2.34D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01187 0.05211 0.05321 0.05418 0.15969 Eigenvalues --- 0.16000 0.16000 0.16000 0.16065 0.16546 Eigenvalues --- 0.28274 0.34632 0.34636 0.34636 0.34636 Eigenvalues --- 0.34640 0.354791000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.18699090D-02 Quartic linear search produced a step of 0.00138. Iteration 1 RMS(Cart)= 0.00001353 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06332 0.00000 -0.00000 0.00000 0.00000 2.06332 R2 2.90554 -0.00000 0.00000 -0.00000 -0.00000 2.90554 R3 2.06482 0.00000 -0.00000 -0.00000 -0.00000 2.06482 R4 2.06232 0.00000 -0.00000 0.00000 0.00000 2.06232 R5 2.06332 0.00000 -0.00000 0.00000 0.00000 2.06332 R6 2.06482 0.00000 -0.00000 -0.00000 -0.00000 2.06482 R7 2.06232 0.00000 -0.00000 0.00000 0.00000 2.06232 A1 1.94875 -0.00001 0.00000 -0.00003 -0.00003 1.94872 A2 1.85306 0.00087 0.00000 0.00001 0.00001 1.85307 A3 1.89025 -0.00082 -0.00000 0.00001 0.00000 1.89025 A4 1.93853 0.00045 0.00000 -0.00000 -0.00000 1.93853 A5 1.95747 -0.00045 -0.00000 0.00000 -0.00000 1.95747 A6 1.87091 0.00001 -0.00000 0.00002 0.00002 1.87093 A7 1.94876 -0.00001 0.00000 -0.00003 -0.00003 1.94873 A8 1.93853 0.00045 0.00000 -0.00000 -0.00000 1.93852 A9 1.95747 -0.00045 -0.00000 0.00000 -0.00000 1.95747 A10 1.85306 0.00087 0.00000 0.00001 0.00001 1.85307 A11 1.89025 -0.00082 -0.00000 0.00001 0.00000 1.89025 A12 1.87091 0.00001 -0.00000 0.00002 0.00002 1.87093 D1 -2.49582 -0.00253 0.00000 0.00000 0.00000 -2.49582 D2 -0.43107 -0.00115 0.00001 -0.00001 -0.00000 -0.43107 D3 1.66209 -0.00114 0.00001 0.00001 0.00002 1.66211 D4 -0.43107 -0.00115 0.00001 -0.00001 -0.00000 -0.43107 D5 1.63368 0.00023 0.00001 -0.00002 -0.00000 1.63368 D6 -2.55634 0.00024 0.00001 0.00000 0.00002 -2.55633 D7 1.66209 -0.00114 0.00001 0.00001 0.00002 1.66211 D8 -2.55634 0.00024 0.00001 0.00000 0.00002 -2.55632 D9 -0.46318 0.00026 0.00001 0.00002 0.00004 -0.46314 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000036 0.001800 YES RMS Displacement 0.000014 0.001200 YES Predicted change in Energy=-7.622867D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0919 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5375 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0927 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0913 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0919 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0927 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0913 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.6553 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.1725 -DE/DX = 0.0009 ! ! A3 A(1,2,6) 108.3031 -DE/DX = -0.0008 ! ! A4 A(3,2,5) 111.0695 -DE/DX = 0.0005 ! ! A5 A(3,2,6) 112.155 -DE/DX = -0.0005 ! ! A6 A(5,2,6) 107.1951 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.6555 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.0694 -DE/DX = 0.0005 ! ! A9 A(2,3,8) 112.155 -DE/DX = -0.0005 ! ! A10 A(4,3,7) 106.1723 -DE/DX = 0.0009 ! ! A11 A(4,3,8) 108.3032 -DE/DX = -0.0008 ! ! A12 A(7,3,8) 107.1951 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -143.0002 -DE/DX = -0.0025 ! ! D2 D(1,2,3,7) -24.6985 -DE/DX = -0.0012 ! ! D3 D(1,2,3,8) 95.2306 -DE/DX = -0.0011 ! ! D4 D(5,2,3,4) -24.6984 -DE/DX = -0.0012 ! ! D5 D(5,2,3,7) 93.6032 -DE/DX = 0.0002 ! ! D6 D(5,2,3,8) -146.4676 -DE/DX = 0.0002 ! ! D7 D(6,2,3,4) 95.2308 -DE/DX = -0.0011 ! ! D8 D(6,2,3,7) -146.4676 -DE/DX = 0.0002 ! ! D9 D(6,2,3,8) -26.5384 -DE/DX = 0.0003 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00084235 RMS(Int)= 0.00126464 Iteration 2 RMS(Cart)= 0.00000108 RMS(Int)= 0.00126464 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126464 Iteration 1 RMS(Cart)= 0.00049477 RMS(Int)= 0.00074292 Iteration 2 RMS(Cart)= 0.00029070 RMS(Int)= 0.00082805 Iteration 3 RMS(Cart)= 0.00017080 RMS(Int)= 0.00094288 Iteration 4 RMS(Cart)= 0.00010036 RMS(Int)= 0.00102547 Iteration 5 RMS(Cart)= 0.00005897 RMS(Int)= 0.00107795 Iteration 6 RMS(Cart)= 0.00003465 RMS(Int)= 0.00110995 Iteration 7 RMS(Cart)= 0.00002036 RMS(Int)= 0.00112911 Iteration 8 RMS(Cart)= 0.00001196 RMS(Int)= 0.00114049 Iteration 9 RMS(Cart)= 0.00000703 RMS(Int)= 0.00114721 Iteration 10 RMS(Cart)= 0.00000413 RMS(Int)= 0.00115118 Iteration 11 RMS(Cart)= 0.00000243 RMS(Int)= 0.00115351 Iteration 12 RMS(Cart)= 0.00000143 RMS(Int)= 0.00115488 Iteration 13 RMS(Cart)= 0.00000084 RMS(Int)= 0.00115569 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.486244 -0.964517 1.237197 2 6 0 0.006250 -0.002349 1.082776 3 6 0 1.433949 0.002350 1.653476 4 1 0 1.684297 0.964516 2.104837 5 1 0 -0.618447 0.739910 1.585475 6 1 0 -0.013135 0.228656 0.016350 7 1 0 1.539989 -0.739909 2.448277 8 1 0 2.183104 -0.228657 0.894262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091862 0.000000 3 C 2.189809 1.537546 0.000000 4 H 3.030712 2.189812 1.091862 0.000000 5 H 1.744662 1.092658 2.181960 2.371248 0.000000 6 H 1.771429 1.091331 2.196691 2.790079 1.757822 7 H 2.371241 2.181959 1.092658 1.744660 2.755565 8 H 2.790074 2.196690 1.091331 1.771429 3.043778 6 7 8 6 H 0.000000 7 H 3.043778 0.000000 8 H 2.409010 1.757822 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.1188719 19.7695756 19.7218016 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1030730233 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.72D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000548 -0.000347 -0.001372 Rot= 1.000000 0.000029 0.000000 -0.000072 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8555207539 A.U. after 6 cycles NFock= 6 Conv=0.30D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001243040 -0.001129573 -0.003113143 2 6 -0.001292772 0.001746486 0.003169602 3 6 -0.001248329 -0.001746508 0.003187323 4 1 0.001245614 0.001129668 -0.003112553 5 1 0.000001395 0.000167847 -0.000097939 6 1 0.000014135 -0.000168122 0.000028019 7 1 0.000066517 -0.000167637 -0.000071786 8 1 -0.000029600 0.000167839 0.000010478 ------------------------------------------------------------------- Cartesian Forces: Max 0.003187323 RMS 0.001509660 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002826426 RMS 0.000833874 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 436 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01187 0.05194 0.05321 0.05434 0.15969 Eigenvalues --- 0.16000 0.16000 0.16000 0.16065 0.16546 Eigenvalues --- 0.28274 0.34632 0.34636 0.34636 0.34636 Eigenvalues --- 0.34640 0.354791000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.65590819D-06 EMin= 1.18675019D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00350923 RMS(Int)= 0.00000988 Iteration 2 RMS(Cart)= 0.00000903 RMS(Int)= 0.00000196 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000196 Iteration 1 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000076 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06332 -0.00001 0.00000 -0.00003 -0.00003 2.06329 R2 2.90554 0.00003 0.00000 0.00035 0.00035 2.90589 R3 2.06482 0.00007 0.00000 -0.00004 -0.00004 2.06478 R4 2.06232 -0.00006 0.00000 -0.00002 -0.00002 2.06230 R5 2.06332 -0.00001 0.00000 -0.00003 -0.00003 2.06329 R6 2.06482 0.00007 0.00000 -0.00004 -0.00004 2.06478 R7 2.06232 -0.00006 0.00000 -0.00002 -0.00002 2.06230 A1 1.94876 -0.00000 0.00000 0.00008 0.00007 1.94884 A2 1.85009 0.00100 0.00000 0.00303 0.00302 1.85311 A3 1.89306 -0.00095 0.00000 -0.00306 -0.00306 1.89000 A4 1.93696 0.00054 0.00000 0.00177 0.00177 1.93873 A5 1.95903 -0.00053 0.00000 -0.00156 -0.00156 1.95747 A6 1.87090 -0.00001 0.00000 -0.00010 -0.00010 1.87081 A7 1.94877 -0.00000 0.00000 0.00008 0.00007 1.94884 A8 1.93696 0.00054 0.00000 0.00177 0.00177 1.93872 A9 1.95903 -0.00053 0.00000 -0.00156 -0.00156 1.95747 A10 1.85009 0.00100 0.00000 0.00303 0.00302 1.85311 A11 1.89306 -0.00095 0.00000 -0.00306 -0.00306 1.89000 A12 1.87091 -0.00001 0.00000 -0.00010 -0.00010 1.87081 D1 -2.48710 -0.00283 0.00000 0.00000 0.00000 -2.48710 D2 -0.42710 -0.00122 0.00000 0.00501 0.00501 -0.42209 D3 1.66602 -0.00121 0.00000 0.00505 0.00505 1.67107 D4 -0.42710 -0.00122 0.00000 0.00501 0.00501 -0.42209 D5 1.63290 0.00038 0.00000 0.01001 0.01002 1.64292 D6 -2.55716 0.00039 0.00000 0.01006 0.01006 -2.54710 D7 1.66603 -0.00121 0.00000 0.00505 0.00505 1.67108 D8 -2.55716 0.00039 0.00000 0.01006 0.01006 -2.54710 D9 -0.46404 0.00040 0.00000 0.01010 0.01010 -0.45394 Item Value Threshold Converged? Maximum Force 0.000131 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.007997 0.001800 NO RMS Displacement 0.003509 0.001200 NO Predicted change in Energy=-3.314730D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.487394 -0.963891 1.238341 2 6 0 0.005606 -0.001965 1.084136 3 6 0 1.433478 0.001967 1.654905 4 1 0 1.684341 0.963890 2.106457 5 1 0 -0.618856 0.743454 1.582387 6 1 0 -0.011537 0.224424 0.016693 7 1 0 1.542414 -0.743452 2.446322 8 1 0 2.181710 -0.224425 0.893410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091846 0.000000 3 C 2.190012 1.537730 0.000000 4 H 3.030907 2.190016 1.091846 0.000000 5 H 1.746618 1.092637 2.183377 2.372332 0.000000 6 H 1.769450 1.091320 2.195745 2.791044 1.757733 7 H 2.372326 2.183376 1.092637 1.746616 2.761948 8 H 2.791039 2.195744 1.091320 1.769450 3.042145 6 7 8 6 H 0.000000 7 H 3.042144 0.000000 8 H 2.404252 1.757733 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.1250239 19.7616946 19.7209089 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1007845717 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.71D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000585 0.000357 0.001464 Rot= 1.000000 -0.000030 -0.000000 0.000074 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8555240766 A.U. after 6 cycles NFock= 6 Conv=0.48D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001121213 -0.001022314 -0.002790859 2 6 -0.001124188 0.001560953 0.002790217 3 6 -0.001108922 -0.001560963 0.002796273 4 1 0.001111712 0.001022415 -0.002795088 5 1 0.000001114 0.000000382 0.000000808 6 1 0.000000916 -0.000001548 -0.000000349 7 1 -0.000001350 -0.000000173 -0.000000049 8 1 -0.000000495 0.000001248 -0.000000953 ------------------------------------------------------------------- Cartesian Forces: Max 0.002796273 RMS 0.001340958 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002512323 RMS 0.000739316 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 436 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.32D-06 DEPred=-3.31D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.35D-02 DXNew= 5.0454D-01 7.0629D-02 Trust test= 1.00D+00 RLast= 2.35D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01184 0.05211 0.05320 0.05416 0.15969 Eigenvalues --- 0.16000 0.16000 0.16000 0.16065 0.16546 Eigenvalues --- 0.28274 0.34632 0.34636 0.34636 0.34636 Eigenvalues --- 0.34640 0.354801000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.18375564D-02 Quartic linear search produced a step of 0.00139. Iteration 1 RMS(Cart)= 0.00001355 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06329 0.00000 -0.00000 0.00000 0.00000 2.06329 R2 2.90589 -0.00000 0.00000 -0.00000 -0.00000 2.90589 R3 2.06478 0.00000 -0.00000 -0.00000 -0.00000 2.06478 R4 2.06230 0.00000 -0.00000 0.00000 0.00000 2.06230 R5 2.06329 0.00000 -0.00000 0.00000 0.00000 2.06329 R6 2.06478 0.00000 -0.00000 -0.00000 -0.00000 2.06478 R7 2.06230 0.00000 -0.00000 0.00000 0.00000 2.06230 A1 1.94884 -0.00001 0.00000 -0.00003 -0.00003 1.94881 A2 1.85311 0.00086 0.00000 0.00001 0.00001 1.85313 A3 1.89000 -0.00081 -0.00000 0.00001 0.00000 1.89000 A4 1.93873 0.00045 0.00000 -0.00000 -0.00000 1.93872 A5 1.95747 -0.00045 -0.00000 0.00000 -0.00000 1.95747 A6 1.87081 0.00001 -0.00000 0.00002 0.00002 1.87082 A7 1.94884 -0.00001 0.00000 -0.00003 -0.00003 1.94881 A8 1.93872 0.00045 0.00000 -0.00000 -0.00000 1.93872 A9 1.95747 -0.00045 -0.00000 0.00000 -0.00000 1.95747 A10 1.85311 0.00086 0.00000 0.00001 0.00001 1.85312 A11 1.89000 -0.00081 -0.00000 0.00001 0.00000 1.89000 A12 1.87081 0.00001 -0.00000 0.00002 0.00002 1.87082 D1 -2.48710 -0.00251 0.00000 0.00000 0.00000 -2.48710 D2 -0.42209 -0.00114 0.00001 -0.00001 -0.00000 -0.42209 D3 1.67107 -0.00113 0.00001 0.00001 0.00002 1.67109 D4 -0.42209 -0.00114 0.00001 -0.00001 -0.00000 -0.42209 D5 1.64292 0.00022 0.00001 -0.00002 -0.00000 1.64291 D6 -2.54710 0.00024 0.00001 0.00000 0.00002 -2.54709 D7 1.67108 -0.00113 0.00001 0.00001 0.00002 1.67110 D8 -2.54710 0.00024 0.00001 0.00000 0.00002 -2.54709 D9 -0.45394 0.00026 0.00001 0.00002 0.00004 -0.45390 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000036 0.001800 YES RMS Displacement 0.000014 0.001200 YES Predicted change in Energy=-7.553912D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0918 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5377 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0926 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0913 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0918 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0926 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0913 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.6602 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.1756 -DE/DX = 0.0009 ! ! A3 A(1,2,6) 108.289 -DE/DX = -0.0008 ! ! A4 A(3,2,5) 111.0808 -DE/DX = 0.0005 ! ! A5 A(3,2,6) 112.1549 -DE/DX = -0.0004 ! ! A6 A(5,2,6) 107.1893 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.6604 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.0807 -DE/DX = 0.0005 ! ! A9 A(2,3,8) 112.1549 -DE/DX = -0.0004 ! ! A10 A(4,3,7) 106.1754 -DE/DX = 0.0009 ! ! A11 A(4,3,8) 108.289 -DE/DX = -0.0008 ! ! A12 A(7,3,8) 107.1893 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -142.5002 -DE/DX = -0.0025 ! ! D2 D(1,2,3,7) -24.184 -DE/DX = -0.0011 ! ! D3 D(1,2,3,8) 95.7455 -DE/DX = -0.0011 ! ! D4 D(5,2,3,4) -24.1839 -DE/DX = -0.0011 ! ! D5 D(5,2,3,7) 94.1323 -DE/DX = 0.0002 ! ! D6 D(5,2,3,8) -145.9382 -DE/DX = 0.0002 ! ! D7 D(6,2,3,4) 95.7456 -DE/DX = -0.0011 ! ! D8 D(6,2,3,7) -145.9382 -DE/DX = 0.0002 ! ! D9 D(6,2,3,8) -26.0087 -DE/DX = 0.0003 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00084191 RMS(Int)= 0.00126461 Iteration 2 RMS(Cart)= 0.00000108 RMS(Int)= 0.00126461 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126461 Iteration 1 RMS(Cart)= 0.00049449 RMS(Int)= 0.00074287 Iteration 2 RMS(Cart)= 0.00029052 RMS(Int)= 0.00082800 Iteration 3 RMS(Cart)= 0.00017069 RMS(Int)= 0.00094282 Iteration 4 RMS(Cart)= 0.00010029 RMS(Int)= 0.00102539 Iteration 5 RMS(Cart)= 0.00005893 RMS(Int)= 0.00107787 Iteration 6 RMS(Cart)= 0.00003462 RMS(Int)= 0.00110986 Iteration 7 RMS(Cart)= 0.00002034 RMS(Int)= 0.00112901 Iteration 8 RMS(Cart)= 0.00001195 RMS(Int)= 0.00114039 Iteration 9 RMS(Cart)= 0.00000702 RMS(Int)= 0.00114711 Iteration 10 RMS(Cart)= 0.00000413 RMS(Int)= 0.00115107 Iteration 11 RMS(Cart)= 0.00000242 RMS(Int)= 0.00115340 Iteration 12 RMS(Cart)= 0.00000142 RMS(Int)= 0.00115478 Iteration 13 RMS(Cart)= 0.00000084 RMS(Int)= 0.00115558 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.488001 -0.963030 1.241094 2 6 0 0.006129 -0.002343 1.082832 3 6 0 1.433998 0.002344 1.653600 4 1 0 1.682883 0.963029 2.108871 5 1 0 -0.617451 0.743065 1.582202 6 1 0 -0.012844 0.224116 0.015435 7 1 0 1.541523 -0.743063 2.445219 8 1 0 2.183524 -0.224117 0.893398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091847 0.000000 3 C 2.190021 1.537729 0.000000 4 H 3.029105 2.190024 1.091847 0.000000 5 H 1.744670 1.092637 2.182248 2.370084 0.000000 6 H 1.771251 1.091321 2.196844 2.793556 1.757731 7 H 2.370078 2.182247 1.092637 1.744668 2.759446 8 H 2.793552 2.196843 1.091320 1.771251 3.042261 6 7 8 6 H 0.000000 7 H 3.042260 0.000000 8 H 2.407440 1.757731 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.1270391 19.7653640 19.7173411 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1009542916 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.71D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000548 -0.000351 -0.001370 Rot= 1.000000 0.000029 0.000000 -0.000073 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8554678253 A.U. after 6 cycles NFock= 6 Conv=0.30D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001232351 -0.001135839 -0.003085921 2 6 -0.001281927 0.001757208 0.003142824 3 6 -0.001237728 -0.001757231 0.003160457 4 1 0.001234582 0.001135935 -0.003085450 5 1 0.000001506 0.000167568 -0.000098999 6 1 0.000014115 -0.000168153 0.000028702 7 1 0.000067150 -0.000167357 -0.000072618 8 1 -0.000030049 0.000167869 0.000011004 ------------------------------------------------------------------- Cartesian Forces: Max 0.003160457 RMS 0.001500239 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002806345 RMS 0.000827961 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 437 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01184 0.05194 0.05320 0.05432 0.15969 Eigenvalues --- 0.16000 0.16000 0.16000 0.16065 0.16546 Eigenvalues --- 0.28274 0.34632 0.34636 0.34636 0.34636 Eigenvalues --- 0.34640 0.354801000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.69642291D-06 EMin= 1.18351575D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00352357 RMS(Int)= 0.00000997 Iteration 2 RMS(Cart)= 0.00000911 RMS(Int)= 0.00000198 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000198 Iteration 1 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000076 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06329 -0.00001 0.00000 -0.00003 -0.00003 2.06326 R2 2.90589 0.00003 0.00000 0.00035 0.00035 2.90623 R3 2.06478 0.00007 0.00000 -0.00004 -0.00004 2.06474 R4 2.06230 -0.00006 0.00000 -0.00002 -0.00002 2.06228 R5 2.06329 -0.00001 0.00000 -0.00003 -0.00003 2.06326 R6 2.06478 0.00007 0.00000 -0.00004 -0.00004 2.06474 R7 2.06230 -0.00006 0.00000 -0.00002 -0.00002 2.06228 A1 1.94885 -0.00000 0.00000 0.00008 0.00007 1.94892 A2 1.85015 0.00099 0.00000 0.00304 0.00304 1.85318 A3 1.89282 -0.00094 0.00000 -0.00307 -0.00308 1.88974 A4 1.93716 0.00054 0.00000 0.00178 0.00177 1.93893 A5 1.95903 -0.00052 0.00000 -0.00156 -0.00156 1.95746 A6 1.87080 -0.00001 0.00000 -0.00010 -0.00010 1.87071 A7 1.94885 -0.00000 0.00000 0.00008 0.00007 1.94893 A8 1.93715 0.00054 0.00000 0.00178 0.00177 1.93893 A9 1.95903 -0.00052 0.00000 -0.00156 -0.00156 1.95746 A10 1.85014 0.00099 0.00000 0.00304 0.00304 1.85318 A11 1.89282 -0.00094 0.00000 -0.00307 -0.00308 1.88974 A12 1.87080 -0.00001 0.00000 -0.00010 -0.00010 1.87071 D1 -2.47837 -0.00281 0.00000 0.00000 0.00000 -2.47837 D2 -0.41812 -0.00121 0.00000 0.00503 0.00503 -0.41309 D3 1.67501 -0.00120 0.00000 0.00507 0.00507 1.68008 D4 -0.41812 -0.00121 0.00000 0.00503 0.00503 -0.41309 D5 1.64214 0.00038 0.00000 0.01006 0.01006 1.65220 D6 -2.54792 0.00039 0.00000 0.01010 0.01010 -2.53782 D7 1.67501 -0.00120 0.00000 0.00507 0.00507 1.68009 D8 -2.54792 0.00039 0.00000 0.01010 0.01010 -2.53782 D9 -0.45479 0.00040 0.00000 0.01015 0.01015 -0.44465 Item Value Threshold Converged? Maximum Force 0.000131 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.008032 0.001800 NO RMS Displacement 0.003523 0.001200 NO Predicted change in Energy=-3.335117D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.489158 -0.962393 1.242239 2 6 0 0.005483 -0.001952 1.084196 3 6 0 1.433525 0.001953 1.655033 4 1 0 1.682932 0.962393 2.110498 5 1 0 -0.617846 0.746613 1.579090 6 1 0 -0.011246 0.219866 0.015798 7 1 0 1.543955 -0.746611 2.443237 8 1 0 2.182116 -0.219866 0.892560 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091831 0.000000 3 C 2.190223 1.537912 0.000000 4 H 3.029298 2.190226 1.091831 0.000000 5 H 1.746634 1.092616 2.183669 2.371188 0.000000 6 H 1.769264 1.091310 2.195892 2.794522 1.757643 7 H 2.371182 2.183667 1.092616 1.746632 2.765836 8 H 2.794518 2.195892 1.091310 1.769264 3.040591 6 7 8 6 H 0.000000 7 H 3.040590 0.000000 8 H 2.402689 1.757643 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.1331598 19.7574457 19.7165300 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0986774019 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.71D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000587 0.000364 0.001468 Rot= 1.000000 -0.000030 -0.000000 0.000076 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8554711683 A.U. after 6 cycles NFock= 6 Conv=0.48D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001109743 -0.001026356 -0.002762234 2 6 -0.001112665 0.001567097 0.002761598 3 6 -0.001097546 -0.001567106 0.002767605 4 1 0.001100278 0.001026457 -0.002766427 5 1 0.000001118 0.000000391 0.000000802 6 1 0.000000921 -0.000001545 -0.000000356 7 1 -0.000001362 -0.000000186 -0.000000044 8 1 -0.000000486 0.000001247 -0.000000943 ------------------------------------------------------------------- Cartesian Forces: Max 0.002767605 RMS 0.001330296 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002490306 RMS 0.000732814 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 437 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.34D-06 DEPred=-3.34D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.36D-02 DXNew= 5.0454D-01 7.0942D-02 Trust test= 1.00D+00 RLast= 2.36D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01181 0.05211 0.05319 0.05415 0.15969 Eigenvalues --- 0.16000 0.16000 0.16000 0.16065 0.16547 Eigenvalues --- 0.28275 0.34632 0.34636 0.34636 0.34636 Eigenvalues --- 0.34640 0.354811000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.18055996D-02 Quartic linear search produced a step of 0.00140. Iteration 1 RMS(Cart)= 0.00001355 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06326 0.00000 -0.00000 0.00000 0.00000 2.06326 R2 2.90623 -0.00000 0.00000 -0.00000 -0.00000 2.90623 R3 2.06474 0.00000 -0.00000 -0.00000 -0.00000 2.06474 R4 2.06228 0.00000 -0.00000 0.00000 0.00000 2.06228 R5 2.06326 0.00000 -0.00000 0.00000 0.00000 2.06326 R6 2.06474 0.00000 -0.00000 -0.00000 -0.00000 2.06474 R7 2.06228 0.00000 -0.00000 0.00000 0.00000 2.06228 A1 1.94892 -0.00001 0.00000 -0.00003 -0.00003 1.94889 A2 1.85318 0.00085 0.00000 0.00001 0.00001 1.85320 A3 1.88974 -0.00080 -0.00000 0.00001 0.00000 1.88974 A4 1.93893 0.00045 0.00000 -0.00000 -0.00000 1.93893 A5 1.95746 -0.00044 -0.00000 0.00000 -0.00000 1.95746 A6 1.87071 0.00001 -0.00000 0.00002 0.00002 1.87072 A7 1.94893 -0.00001 0.00000 -0.00003 -0.00003 1.94890 A8 1.93893 0.00045 0.00000 -0.00000 -0.00000 1.93893 A9 1.95746 -0.00044 -0.00000 0.00000 -0.00000 1.95746 A10 1.85318 0.00085 0.00000 0.00001 0.00001 1.85319 A11 1.88974 -0.00080 -0.00000 0.00001 0.00000 1.88974 A12 1.87071 0.00001 -0.00000 0.00002 0.00002 1.87073 D1 -2.47837 -0.00249 0.00000 0.00000 0.00000 -2.47837 D2 -0.41309 -0.00113 0.00001 -0.00001 -0.00000 -0.41309 D3 1.68008 -0.00112 0.00001 0.00001 0.00002 1.68010 D4 -0.41309 -0.00113 0.00001 -0.00001 -0.00000 -0.41309 D5 1.65220 0.00022 0.00001 -0.00002 -0.00000 1.65219 D6 -2.53782 0.00024 0.00001 0.00000 0.00002 -2.53780 D7 1.68009 -0.00112 0.00001 0.00001 0.00002 1.68011 D8 -2.53782 0.00024 0.00001 0.00000 0.00002 -2.53780 D9 -0.44465 0.00026 0.00001 0.00002 0.00004 -0.44461 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000036 0.001800 YES RMS Displacement 0.000014 0.001200 YES Predicted change in Energy=-7.479438D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0918 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5379 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0926 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0913 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0918 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0926 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0913 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.665 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.1795 -DE/DX = 0.0009 ! ! A3 A(1,2,6) 108.2742 -DE/DX = -0.0008 ! ! A4 A(3,2,5) 111.0925 -DE/DX = 0.0004 ! ! A5 A(3,2,6) 112.1543 -DE/DX = -0.0004 ! ! A6 A(5,2,6) 107.1836 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.6652 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.0923 -DE/DX = 0.0004 ! ! A9 A(2,3,8) 112.1543 -DE/DX = -0.0004 ! ! A10 A(4,3,7) 106.1793 -DE/DX = 0.0009 ! ! A11 A(4,3,8) 108.2742 -DE/DX = -0.0008 ! ! A12 A(7,3,8) 107.1836 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -142.0002 -DE/DX = -0.0025 ! ! D2 D(1,2,3,7) -23.6682 -DE/DX = -0.0011 ! ! D3 D(1,2,3,8) 96.2616 -DE/DX = -0.0011 ! ! D4 D(5,2,3,4) -23.6681 -DE/DX = -0.0011 ! ! D5 D(5,2,3,7) 94.6639 -DE/DX = 0.0002 ! ! D6 D(5,2,3,8) -145.4063 -DE/DX = 0.0002 ! ! D7 D(6,2,3,4) 96.2618 -DE/DX = -0.0011 ! ! D8 D(6,2,3,7) -145.4063 -DE/DX = 0.0002 ! ! D9 D(6,2,3,8) -25.4764 -DE/DX = 0.0003 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00084147 RMS(Int)= 0.00126458 Iteration 2 RMS(Cart)= 0.00000108 RMS(Int)= 0.00126458 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126458 Iteration 1 RMS(Cart)= 0.00049421 RMS(Int)= 0.00074282 Iteration 2 RMS(Cart)= 0.00029035 RMS(Int)= 0.00082795 Iteration 3 RMS(Cart)= 0.00017058 RMS(Int)= 0.00094275 Iteration 4 RMS(Cart)= 0.00010022 RMS(Int)= 0.00102532 Iteration 5 RMS(Cart)= 0.00005888 RMS(Int)= 0.00107778 Iteration 6 RMS(Cart)= 0.00003459 RMS(Int)= 0.00110976 Iteration 7 RMS(Cart)= 0.00002033 RMS(Int)= 0.00112891 Iteration 8 RMS(Cart)= 0.00001194 RMS(Int)= 0.00114028 Iteration 9 RMS(Cart)= 0.00000702 RMS(Int)= 0.00114700 Iteration 10 RMS(Cart)= 0.00000412 RMS(Int)= 0.00115097 Iteration 11 RMS(Cart)= 0.00000242 RMS(Int)= 0.00115330 Iteration 12 RMS(Cart)= 0.00000142 RMS(Int)= 0.00115467 Iteration 13 RMS(Cart)= 0.00000084 RMS(Int)= 0.00115548 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.489758 -0.961522 1.244991 2 6 0 0.006006 -0.002335 1.082894 3 6 0 1.434045 0.002336 1.653730 4 1 0 1.681470 0.961521 2.112905 5 1 0 -0.616447 0.746220 1.578904 6 1 0 -0.012553 0.219553 0.014540 7 1 0 1.543069 -0.746218 2.442138 8 1 0 2.183930 -0.219554 0.892549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091832 0.000000 3 C 2.190230 1.537911 0.000000 4 H 3.027475 2.190234 1.091832 0.000000 5 H 1.744687 1.092616 2.182540 2.368952 0.000000 6 H 1.771066 1.091311 2.196991 2.797028 1.757641 7 H 2.368946 2.182538 1.092615 1.744684 2.763342 8 H 2.797024 2.196991 1.091310 1.771065 3.040709 6 7 8 6 H 0.000000 7 H 3.040708 0.000000 8 H 2.405878 1.757642 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.1351464 19.7611560 19.7129257 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0988465183 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.71D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000547 -0.000356 -0.001368 Rot= 1.000000 0.000030 0.000000 -0.000074 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8554153856 A.U. after 6 cycles NFock= 6 Conv=0.30D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001220831 -0.001141089 -0.003056616 2 6 -0.001270224 0.001766408 0.003113968 3 6 -0.001226315 -0.001766430 0.003131494 4 1 0.001222714 0.001141184 -0.003056261 5 1 0.000001617 0.000167277 -0.000100058 6 1 0.000014097 -0.000168182 0.000029390 7 1 0.000067783 -0.000167067 -0.000073450 8 1 -0.000030503 0.000167899 0.000011533 ------------------------------------------------------------------- Cartesian Forces: Max 0.003131494 RMS 0.001489810 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002784377 RMS 0.000821496 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 438 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01180 0.05194 0.05320 0.05431 0.15969 Eigenvalues --- 0.16000 0.16000 0.16000 0.16065 0.16547 Eigenvalues --- 0.28275 0.34632 0.34636 0.34636 0.34636 Eigenvalues --- 0.34640 0.354811000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.73690759D-06 EMin= 1.18032101D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00353783 RMS(Int)= 0.00001005 Iteration 2 RMS(Cart)= 0.00000919 RMS(Int)= 0.00000199 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000199 Iteration 1 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000076 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06326 -0.00001 0.00000 -0.00003 -0.00003 2.06323 R2 2.90623 0.00003 0.00000 0.00034 0.00034 2.90658 R3 2.06474 0.00007 0.00000 -0.00004 -0.00004 2.06470 R4 2.06228 -0.00006 0.00000 -0.00002 -0.00002 2.06226 R5 2.06326 -0.00001 0.00000 -0.00003 -0.00003 2.06323 R6 2.06474 0.00007 0.00000 -0.00004 -0.00004 2.06470 R7 2.06228 -0.00006 0.00000 -0.00002 -0.00002 2.06226 A1 1.94893 -0.00000 0.00000 0.00008 0.00007 1.94900 A2 1.85022 0.00098 0.00000 0.00305 0.00305 1.85327 A3 1.89256 -0.00093 0.00000 -0.00309 -0.00309 1.88947 A4 1.93736 0.00053 0.00000 0.00178 0.00178 1.93914 A5 1.95902 -0.00052 0.00000 -0.00157 -0.00157 1.95745 A6 1.87070 -0.00001 0.00000 -0.00010 -0.00010 1.87061 A7 1.94894 -0.00000 0.00000 0.00008 0.00007 1.94901 A8 1.93736 0.00053 0.00000 0.00178 0.00178 1.93914 A9 1.95902 -0.00052 0.00000 -0.00157 -0.00157 1.95745 A10 1.85021 0.00098 0.00000 0.00305 0.00305 1.85326 A11 1.89256 -0.00093 0.00000 -0.00309 -0.00309 1.88947 A12 1.87070 -0.00001 0.00000 -0.00010 -0.00010 1.87061 D1 -2.46965 -0.00278 0.00000 0.00000 0.00000 -2.46964 D2 -0.40912 -0.00120 0.00000 0.00505 0.00505 -0.40407 D3 1.68402 -0.00119 0.00000 0.00510 0.00510 1.68911 D4 -0.40912 -0.00120 0.00000 0.00505 0.00505 -0.40406 D5 1.65141 0.00038 0.00000 0.01010 0.01010 1.66152 D6 -2.53864 0.00039 0.00000 0.01015 0.01015 -2.52849 D7 1.68402 -0.00119 0.00000 0.00510 0.00510 1.68912 D8 -2.53864 0.00039 0.00000 0.01015 0.01015 -2.52849 D9 -0.44550 0.00040 0.00000 0.01020 0.01019 -0.43531 Item Value Threshold Converged? Maximum Force 0.000131 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.008066 0.001800 NO RMS Displacement 0.003537 0.001200 NO Predicted change in Energy=-3.355498D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.490924 -0.960875 1.246138 2 6 0 0.005359 -0.001937 1.084263 3 6 0 1.433570 0.001938 1.655167 4 1 0 1.681524 0.960874 2.114539 5 1 0 -0.616829 0.749772 1.575768 6 1 0 -0.010955 0.215285 0.014923 7 1 0 1.545508 -0.749770 2.440129 8 1 0 2.182508 -0.215285 0.891726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091816 0.000000 3 C 2.190431 1.538093 0.000000 4 H 3.027667 2.190434 1.091816 0.000000 5 H 1.746659 1.092594 2.183963 2.370077 0.000000 6 H 1.769070 1.091301 2.196034 2.797995 1.757554 7 H 2.370071 2.183962 1.092594 1.746657 2.769738 8 H 2.797990 2.196034 1.091301 1.769070 3.039003 6 7 8 6 H 0.000000 7 H 3.039002 0.000000 8 H 2.401136 1.757554 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.1412308 19.7532038 19.7121999 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0965830282 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.71D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000589 0.000371 0.001473 Rot= 1.000000 -0.000031 -0.000000 0.000077 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8554187490 A.U. after 6 cycles NFock= 6 Conv=0.48D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001097439 -0.001029362 -0.002731546 2 6 -0.001100302 0.001571657 0.002730916 3 6 -0.001085356 -0.001571664 0.002736865 4 1 0.001088024 0.001029462 -0.002735695 5 1 0.000001120 0.000000399 0.000000796 6 1 0.000000925 -0.000001538 -0.000000363 7 1 -0.000001373 -0.000000199 -0.000000041 8 1 -0.000000477 0.000001246 -0.000000932 ------------------------------------------------------------------- Cartesian Forces: Max 0.002736865 RMS 0.001318619 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002466402 RMS 0.000725759 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 438 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.36D-06 DEPred=-3.36D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.38D-02 DXNew= 5.0454D-01 7.1253D-02 Trust test= 1.00D+00 RLast= 2.38D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01177 0.05211 0.05318 0.05412 0.15969 Eigenvalues --- 0.16000 0.16000 0.16000 0.16065 0.16547 Eigenvalues --- 0.28276 0.34632 0.34636 0.34636 0.34636 Eigenvalues --- 0.34640 0.354821000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.17740581D-02 Quartic linear search produced a step of 0.00141. Iteration 1 RMS(Cart)= 0.00001355 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06323 0.00000 -0.00000 0.00000 0.00000 2.06323 R2 2.90658 -0.00000 0.00000 -0.00000 -0.00000 2.90657 R3 2.06470 0.00000 -0.00000 -0.00000 -0.00000 2.06470 R4 2.06226 0.00000 -0.00000 0.00000 0.00000 2.06226 R5 2.06323 0.00000 -0.00000 0.00000 0.00000 2.06323 R6 2.06470 0.00000 -0.00000 -0.00000 -0.00000 2.06470 R7 2.06226 0.00000 -0.00000 0.00000 0.00000 2.06226 A1 1.94900 -0.00001 0.00000 -0.00003 -0.00003 1.94898 A2 1.85327 0.00084 0.00000 0.00001 0.00001 1.85328 A3 1.88947 -0.00080 -0.00000 0.00001 0.00000 1.88947 A4 1.93914 0.00044 0.00000 -0.00000 -0.00000 1.93914 A5 1.95745 -0.00044 -0.00000 0.00000 -0.00000 1.95744 A6 1.87061 0.00001 -0.00000 0.00002 0.00002 1.87063 A7 1.94901 -0.00001 0.00000 -0.00003 -0.00003 1.94898 A8 1.93914 0.00044 0.00000 -0.00000 -0.00000 1.93913 A9 1.95745 -0.00044 -0.00000 0.00000 -0.00000 1.95744 A10 1.85326 0.00084 0.00000 0.00001 0.00001 1.85328 A11 1.88947 -0.00080 -0.00000 0.00001 0.00000 1.88947 A12 1.87061 0.00001 -0.00000 0.00002 0.00002 1.87063 D1 -2.46964 -0.00247 0.00000 0.00000 0.00000 -2.46964 D2 -0.40407 -0.00112 0.00001 -0.00001 -0.00000 -0.40407 D3 1.68911 -0.00111 0.00001 0.00001 0.00002 1.68913 D4 -0.40406 -0.00112 0.00001 -0.00001 -0.00000 -0.40406 D5 1.66152 0.00022 0.00001 -0.00002 -0.00000 1.66151 D6 -2.52849 0.00024 0.00001 0.00000 0.00002 -2.52847 D7 1.68912 -0.00111 0.00001 0.00001 0.00002 1.68914 D8 -2.52849 0.00024 0.00001 0.00000 0.00002 -2.52847 D9 -0.43531 0.00025 0.00001 0.00002 0.00004 -0.43527 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000036 0.001800 YES RMS Displacement 0.000014 0.001200 YES Predicted change in Energy=-7.399480D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0918 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5381 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0926 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0913 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0918 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0926 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0913 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.6697 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.1843 -DE/DX = 0.0008 ! ! A3 A(1,2,6) 108.2586 -DE/DX = -0.0008 ! ! A4 A(3,2,5) 111.1045 -DE/DX = 0.0004 ! ! A5 A(3,2,6) 112.1533 -DE/DX = -0.0004 ! ! A6 A(5,2,6) 107.1779 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.67 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.1044 -DE/DX = 0.0004 ! ! A9 A(2,3,8) 112.1534 -DE/DX = -0.0004 ! ! A10 A(4,3,7) 106.1841 -DE/DX = 0.0008 ! ! A11 A(4,3,8) 108.2586 -DE/DX = -0.0008 ! ! A12 A(7,3,8) 107.178 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -141.5002 -DE/DX = -0.0025 ! ! D2 D(1,2,3,7) -23.1512 -DE/DX = -0.0011 ! ! D3 D(1,2,3,8) 96.7791 -DE/DX = -0.0011 ! ! D4 D(5,2,3,4) -23.1511 -DE/DX = -0.0011 ! ! D5 D(5,2,3,7) 95.1979 -DE/DX = 0.0002 ! ! D6 D(5,2,3,8) -144.8718 -DE/DX = 0.0002 ! ! D7 D(6,2,3,4) 96.7793 -DE/DX = -0.0011 ! ! D8 D(6,2,3,7) -144.8718 -DE/DX = 0.0002 ! ! D9 D(6,2,3,8) -24.9414 -DE/DX = 0.0003 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00084103 RMS(Int)= 0.00126456 Iteration 2 RMS(Cart)= 0.00000108 RMS(Int)= 0.00126456 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126456 Iteration 1 RMS(Cart)= 0.00049393 RMS(Int)= 0.00074278 Iteration 2 RMS(Cart)= 0.00029017 RMS(Int)= 0.00082790 Iteration 3 RMS(Cart)= 0.00017047 RMS(Int)= 0.00094269 Iteration 4 RMS(Cart)= 0.00010015 RMS(Int)= 0.00102525 Iteration 5 RMS(Cart)= 0.00005884 RMS(Int)= 0.00107770 Iteration 6 RMS(Cart)= 0.00003457 RMS(Int)= 0.00110967 Iteration 7 RMS(Cart)= 0.00002031 RMS(Int)= 0.00112882 Iteration 8 RMS(Cart)= 0.00001193 RMS(Int)= 0.00114019 Iteration 9 RMS(Cart)= 0.00000701 RMS(Int)= 0.00114690 Iteration 10 RMS(Cart)= 0.00000412 RMS(Int)= 0.00115086 Iteration 11 RMS(Cart)= 0.00000242 RMS(Int)= 0.00115319 Iteration 12 RMS(Cart)= 0.00000142 RMS(Int)= 0.00115457 Iteration 13 RMS(Cart)= 0.00000084 RMS(Int)= 0.00115537 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.491517 -0.959993 1.248887 2 6 0 0.005881 -0.002325 1.082962 3 6 0 1.434088 0.002326 1.653865 4 1 0 1.680058 0.959992 2.116940 5 1 0 -0.615437 0.749375 1.575581 6 1 0 -0.012261 0.214967 0.013666 7 1 0 1.544629 -0.749372 2.439035 8 1 0 2.184321 -0.214968 0.891715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091817 0.000000 3 C 2.190439 1.538093 0.000000 4 H 3.025822 2.190442 1.091817 0.000000 5 H 1.744713 1.092594 2.182834 2.367853 0.000000 6 H 1.770873 1.091301 2.197133 2.800494 1.757552 7 H 2.367847 2.182833 1.092594 1.744710 2.767251 8 H 2.800490 2.197133 1.091301 1.770872 3.039124 6 7 8 6 H 0.000000 7 H 3.039123 0.000000 8 H 2.404326 1.757553 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.1431877 19.7569546 19.7085596 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0967514318 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.71D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000546 -0.000361 -0.001366 Rot= 1.000000 0.000030 0.000000 -0.000075 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8553634747 A.U. after 6 cycles NFock= 6 Conv=0.30D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001208485 -0.001145296 -0.003025244 2 6 -0.001257669 0.001774041 0.003083047 3 6 -0.001214097 -0.001774064 0.003100448 4 1 0.001210018 0.001145389 -0.003025002 5 1 0.000001727 0.000166976 -0.000101113 6 1 0.000014081 -0.000168208 0.000030082 7 1 0.000068416 -0.000166770 -0.000074281 8 1 -0.000030961 0.000167931 0.000012063 ------------------------------------------------------------------- Cartesian Forces: Max 0.003100448 RMS 0.001478372 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002760525 RMS 0.000814479 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 439 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01177 0.05194 0.05319 0.05428 0.15969 Eigenvalues --- 0.16000 0.16000 0.16000 0.16065 0.16547 Eigenvalues --- 0.28276 0.34632 0.34636 0.34636 0.34636 Eigenvalues --- 0.34640 0.354821000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.77733090D-06 EMin= 1.17716790D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00355200 RMS(Int)= 0.00001013 Iteration 2 RMS(Cart)= 0.00000927 RMS(Int)= 0.00000201 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000201 Iteration 1 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000076 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06324 -0.00001 0.00000 -0.00003 -0.00003 2.06321 R2 2.90657 0.00003 0.00000 0.00034 0.00034 2.90692 R3 2.06470 0.00007 0.00000 -0.00004 -0.00004 2.06466 R4 2.06226 -0.00006 0.00000 -0.00002 -0.00002 2.06224 R5 2.06324 -0.00001 0.00000 -0.00003 -0.00003 2.06321 R6 2.06470 0.00007 0.00000 -0.00004 -0.00004 2.06466 R7 2.06226 -0.00006 0.00000 -0.00002 -0.00002 2.06224 A1 1.94902 -0.00000 0.00000 0.00007 0.00007 1.94909 A2 1.85030 0.00097 0.00000 0.00307 0.00306 1.85336 A3 1.89229 -0.00092 0.00000 -0.00310 -0.00310 1.88918 A4 1.93757 0.00053 0.00000 0.00179 0.00179 1.93935 A5 1.95900 -0.00052 0.00000 -0.00158 -0.00158 1.95742 A6 1.87061 -0.00001 0.00000 -0.00010 -0.00009 1.87051 A7 1.94902 -0.00000 0.00000 0.00007 0.00007 1.94909 A8 1.93757 0.00053 0.00000 0.00179 0.00179 1.93935 A9 1.95900 -0.00052 0.00000 -0.00158 -0.00158 1.95742 A10 1.85030 0.00097 0.00000 0.00307 0.00306 1.85336 A11 1.89229 -0.00092 0.00000 -0.00310 -0.00310 1.88918 A12 1.87061 -0.00001 0.00000 -0.00010 -0.00009 1.87051 D1 -2.46092 -0.00276 0.00000 0.00000 0.00000 -2.46092 D2 -0.40010 -0.00119 0.00000 0.00507 0.00507 -0.39502 D3 1.69305 -0.00118 0.00000 0.00512 0.00512 1.69817 D4 -0.40009 -0.00119 0.00000 0.00507 0.00507 -0.39502 D5 1.66073 0.00038 0.00000 0.01014 0.01015 1.67088 D6 -2.52931 0.00039 0.00000 0.01019 0.01019 -2.51912 D7 1.69305 -0.00118 0.00000 0.00512 0.00512 1.69817 D8 -2.52931 0.00039 0.00000 0.01019 0.01019 -2.51912 D9 -0.43617 0.00039 0.00000 0.01024 0.01024 -0.42593 Item Value Threshold Converged? Maximum Force 0.000131 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.008101 0.001800 NO RMS Displacement 0.003552 0.001200 NO Predicted change in Energy=-3.375859D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.492691 -0.959335 1.250035 2 6 0 0.005233 -0.001919 1.084335 3 6 0 1.433611 0.001920 1.655306 4 1 0 1.680117 0.959334 2.118580 5 1 0 -0.615806 0.752930 1.572420 6 1 0 -0.010664 0.210681 0.014070 7 1 0 1.547074 -0.752928 2.436999 8 1 0 2.182885 -0.210681 0.890906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091801 0.000000 3 C 2.190637 1.538274 0.000000 4 H 3.026012 2.190641 1.091802 0.000000 5 H 1.746694 1.092571 2.184261 2.368999 0.000000 6 H 1.768869 1.091292 2.196171 2.801461 1.757466 7 H 2.368992 2.184259 1.092571 1.746691 2.773653 8 H 2.801457 2.196171 1.091292 1.768868 3.037380 6 7 8 6 H 0.000000 7 H 3.037379 0.000000 8 H 2.399593 1.757466 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.1492306 19.7489719 19.7079228 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0945031962 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.71D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000590 0.000378 0.001477 Rot= 1.000000 -0.000032 -0.000000 0.000079 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8553668583 A.U. after 6 cycles NFock= 6 Conv=0.48D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001084308 -0.001031305 -0.002698811 2 6 -0.001087106 0.001574592 0.002698188 3 6 -0.001072359 -0.001574597 0.002704068 4 1 0.001074958 0.001031403 -0.002702905 5 1 0.000001121 0.000000405 0.000000790 6 1 0.000000928 -0.000001529 -0.000000370 7 1 -0.000001383 -0.000000214 -0.000000039 8 1 -0.000000467 0.000001246 -0.000000921 ------------------------------------------------------------------- Cartesian Forces: Max 0.002704068 RMS 0.001305925 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002440617 RMS 0.000718150 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 439 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.38D-06 DEPred=-3.38D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.39D-02 DXNew= 5.0454D-01 7.1563D-02 Trust test= 1.00D+00 RLast= 2.39D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01174 0.05211 0.05318 0.05410 0.15969 Eigenvalues --- 0.16000 0.16000 0.16000 0.16065 0.16548 Eigenvalues --- 0.28276 0.34632 0.34636 0.34636 0.34636 Eigenvalues --- 0.34640 0.354831000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.17429515D-02 Quartic linear search produced a step of 0.00141. Iteration 1 RMS(Cart)= 0.00001353 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06321 0.00000 -0.00000 0.00000 0.00000 2.06321 R2 2.90692 -0.00000 0.00000 -0.00000 -0.00000 2.90691 R3 2.06466 0.00000 -0.00000 -0.00000 -0.00000 2.06466 R4 2.06224 0.00000 -0.00000 0.00000 0.00000 2.06224 R5 2.06321 0.00000 -0.00000 0.00000 0.00000 2.06321 R6 2.06466 0.00000 -0.00000 -0.00000 -0.00000 2.06466 R7 2.06224 0.00000 -0.00000 0.00000 0.00000 2.06224 A1 1.94909 -0.00001 0.00000 -0.00003 -0.00003 1.94906 A2 1.85336 0.00083 0.00000 0.00001 0.00001 1.85338 A3 1.88918 -0.00079 -0.00000 0.00001 0.00000 1.88919 A4 1.93935 0.00044 0.00000 -0.00000 -0.00000 1.93935 A5 1.95742 -0.00044 -0.00000 0.00000 -0.00000 1.95742 A6 1.87051 0.00001 -0.00000 0.00002 0.00002 1.87053 A7 1.94909 -0.00001 0.00000 -0.00003 -0.00003 1.94906 A8 1.93935 0.00044 0.00000 -0.00000 -0.00000 1.93935 A9 1.95742 -0.00044 -0.00000 0.00000 -0.00000 1.95742 A10 1.85336 0.00083 0.00000 0.00001 0.00001 1.85337 A11 1.88918 -0.00079 -0.00000 0.00001 0.00000 1.88918 A12 1.87051 0.00001 -0.00000 0.00002 0.00002 1.87053 D1 -2.46092 -0.00244 0.00000 0.00000 0.00000 -2.46092 D2 -0.39502 -0.00111 0.00001 -0.00001 -0.00000 -0.39502 D3 1.69817 -0.00110 0.00001 0.00001 0.00002 1.69819 D4 -0.39502 -0.00111 0.00001 -0.00001 -0.00000 -0.39502 D5 1.67088 0.00022 0.00001 -0.00002 -0.00000 1.67088 D6 -2.51912 0.00023 0.00001 0.00000 0.00002 -2.51910 D7 1.69817 -0.00110 0.00001 0.00001 0.00002 1.69819 D8 -2.51912 0.00023 0.00001 0.00000 0.00002 -2.51910 D9 -0.42593 0.00025 0.00001 0.00002 0.00004 -0.42589 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000036 0.001800 YES RMS Displacement 0.000014 0.001200 YES Predicted change in Energy=-7.314078D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0918 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5383 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0926 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0913 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0918 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0926 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0913 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.6744 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.1899 -DE/DX = 0.0008 ! ! A3 A(1,2,6) 108.2423 -DE/DX = -0.0008 ! ! A4 A(3,2,5) 111.1168 -DE/DX = 0.0004 ! ! A5 A(3,2,6) 112.152 -DE/DX = -0.0004 ! ! A6 A(5,2,6) 107.1724 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.6746 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.1167 -DE/DX = 0.0004 ! ! A9 A(2,3,8) 112.152 -DE/DX = -0.0004 ! ! A10 A(4,3,7) 106.1897 -DE/DX = 0.0008 ! ! A11 A(4,3,8) 108.2422 -DE/DX = -0.0008 ! ! A12 A(7,3,8) 107.1725 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -141.0002 -DE/DX = -0.0024 ! ! D2 D(1,2,3,7) -22.633 -DE/DX = -0.0011 ! ! D3 D(1,2,3,8) 97.2979 -DE/DX = -0.0011 ! ! D4 D(5,2,3,4) -22.6328 -DE/DX = -0.0011 ! ! D5 D(5,2,3,7) 95.7343 -DE/DX = 0.0002 ! ! D6 D(5,2,3,8) -144.3347 -DE/DX = 0.0002 ! ! D7 D(6,2,3,4) 97.2981 -DE/DX = -0.0011 ! ! D8 D(6,2,3,7) -144.3348 -DE/DX = 0.0002 ! ! D9 D(6,2,3,8) -24.4038 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00084057 RMS(Int)= 0.00126453 Iteration 2 RMS(Cart)= 0.00000108 RMS(Int)= 0.00126453 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126453 Iteration 1 RMS(Cart)= 0.00049364 RMS(Int)= 0.00074273 Iteration 2 RMS(Cart)= 0.00028999 RMS(Int)= 0.00082785 Iteration 3 RMS(Cart)= 0.00017036 RMS(Int)= 0.00094263 Iteration 4 RMS(Cart)= 0.00010008 RMS(Int)= 0.00102518 Iteration 5 RMS(Cart)= 0.00005879 RMS(Int)= 0.00107762 Iteration 6 RMS(Cart)= 0.00003454 RMS(Int)= 0.00110959 Iteration 7 RMS(Cart)= 0.00002029 RMS(Int)= 0.00112873 Iteration 8 RMS(Cart)= 0.00001192 RMS(Int)= 0.00114009 Iteration 9 RMS(Cart)= 0.00000700 RMS(Int)= 0.00114680 Iteration 10 RMS(Cart)= 0.00000411 RMS(Int)= 0.00115076 Iteration 11 RMS(Cart)= 0.00000242 RMS(Int)= 0.00115309 Iteration 12 RMS(Cart)= 0.00000142 RMS(Int)= 0.00115446 Iteration 13 RMS(Cart)= 0.00000083 RMS(Int)= 0.00115527 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.493277 -0.958443 1.252783 2 6 0 0.005754 -0.002312 1.083036 3 6 0 1.434129 0.002313 1.654006 4 1 0 1.678648 0.958442 2.120975 5 1 0 -0.614420 0.752528 1.572233 6 1 0 -0.011969 0.210359 0.012814 7 1 0 1.546200 -0.752526 2.435908 8 1 0 2.184697 -0.210359 0.890896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091802 0.000000 3 C 2.190645 1.538273 0.000000 4 H 3.024147 2.190648 1.091803 0.000000 5 H 1.744748 1.092571 2.183132 2.366787 0.000000 6 H 1.770672 1.091292 2.197270 2.803954 1.757465 7 H 2.366781 2.183130 1.092571 1.744746 2.771174 8 H 2.803950 2.197270 1.091292 1.770671 3.037504 6 7 8 6 H 0.000000 7 H 3.037502 0.000000 8 H 2.402784 1.757465 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.1511566 19.7527629 19.7042466 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0946707781 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.71D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000545 -0.000365 -0.001364 Rot= 1.000000 0.000030 0.000000 -0.000076 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8553121321 A.U. after 6 cycles NFock= 6 Conv=0.30D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001195321 -0.001148430 -0.002991819 2 6 -0.001244268 0.001780066 0.003050077 3 6 -0.001201079 -0.001780089 0.003067335 4 1 0.001196498 0.001148520 -0.002991689 5 1 0.000001837 0.000166664 -0.000102166 6 1 0.000014066 -0.000168233 0.000030780 7 1 0.000069047 -0.000166463 -0.000075113 8 1 -0.000031423 0.000167964 0.000012596 ------------------------------------------------------------------- Cartesian Forces: Max 0.003067335 RMS 0.001465924 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002734792 RMS 0.000806912 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 440 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01174 0.05194 0.05318 0.05426 0.15969 Eigenvalues --- 0.16000 0.16000 0.16000 0.16065 0.16548 Eigenvalues --- 0.28276 0.34632 0.34636 0.34636 0.34636 Eigenvalues --- 0.34640 0.354831000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.81766051D-06 EMin= 1.17405841D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00356606 RMS(Int)= 0.00001021 Iteration 2 RMS(Cart)= 0.00000935 RMS(Int)= 0.00000203 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000203 Iteration 1 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000076 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06321 -0.00001 0.00000 -0.00003 -0.00003 2.06318 R2 2.90691 0.00003 0.00000 0.00034 0.00034 2.90725 R3 2.06466 0.00007 0.00000 -0.00004 -0.00004 2.06462 R4 2.06224 -0.00006 0.00000 -0.00002 -0.00002 2.06223 R5 2.06321 -0.00001 0.00000 -0.00003 -0.00003 2.06318 R6 2.06466 0.00007 0.00000 -0.00004 -0.00004 2.06462 R7 2.06224 -0.00006 0.00000 -0.00002 -0.00002 2.06223 A1 1.94910 -0.00000 0.00000 0.00007 0.00007 1.94916 A2 1.85040 0.00097 0.00000 0.00308 0.00308 1.85348 A3 1.89200 -0.00092 0.00000 -0.00311 -0.00312 1.88889 A4 1.93778 0.00053 0.00000 0.00179 0.00179 1.93958 A5 1.95898 -0.00051 0.00000 -0.00158 -0.00158 1.95739 A6 1.87051 -0.00001 0.00000 -0.00009 -0.00009 1.87042 A7 1.94910 -0.00000 0.00000 0.00007 0.00007 1.94917 A8 1.93778 0.00053 0.00000 0.00179 0.00179 1.93957 A9 1.95898 -0.00051 0.00000 -0.00158 -0.00158 1.95739 A10 1.85039 0.00097 0.00000 0.00308 0.00308 1.85347 A11 1.89200 -0.00092 0.00000 -0.00311 -0.00312 1.88889 A12 1.87051 -0.00001 0.00000 -0.00009 -0.00009 1.87042 D1 -2.45219 -0.00273 0.00000 0.00000 0.00000 -2.45219 D2 -0.39105 -0.00118 0.00000 0.00509 0.00510 -0.38595 D3 1.70210 -0.00117 0.00000 0.00514 0.00514 1.70725 D4 -0.39105 -0.00118 0.00000 0.00509 0.00510 -0.38595 D5 1.67009 0.00038 0.00000 0.01019 0.01019 1.68028 D6 -2.51994 0.00038 0.00000 0.01024 0.01024 -2.50970 D7 1.70211 -0.00117 0.00000 0.00514 0.00514 1.70725 D8 -2.51994 0.00038 0.00000 0.01024 0.01024 -2.50970 D9 -0.42678 0.00039 0.00000 0.01029 0.01028 -0.41650 Item Value Threshold Converged? Maximum Force 0.000132 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.008135 0.001800 NO RMS Displacement 0.003566 0.001200 NO Predicted change in Energy=-3.396183D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.494458 -0.957773 1.253932 2 6 0 0.005105 -0.001898 1.084413 3 6 0 1.433649 0.001899 1.655450 4 1 0 1.678711 0.957772 2.122622 5 1 0 -0.614774 0.756087 1.569048 6 1 0 -0.010372 0.206054 0.013238 7 1 0 1.548652 -0.756085 2.433845 8 1 0 2.183248 -0.206055 0.890103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091787 0.000000 3 C 2.190841 1.538452 0.000000 4 H 3.024335 2.190845 1.091787 0.000000 5 H 1.746737 1.092549 2.184561 2.367952 0.000000 6 H 1.768660 1.091284 2.196301 2.804921 1.757379 7 H 2.367946 2.184559 1.092548 1.746735 2.777580 8 H 2.804917 2.196302 1.091283 1.768659 3.035722 6 7 8 6 H 0.000000 7 H 3.035721 0.000000 8 H 2.398061 1.757380 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.1571531 19.7447530 19.7037026 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0924396674 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.71D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000592 0.000385 0.001481 Rot= 1.000000 -0.000032 -0.000000 0.000080 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8553155360 A.U. after 6 cycles NFock= 6 Conv=0.48D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001070356 -0.001032158 -0.002664046 2 6 -0.001073084 0.001575860 0.002663432 3 6 -0.001058563 -0.001575864 0.002669233 4 1 0.001061086 0.001032253 -0.002668077 5 1 0.000001121 0.000000411 0.000000784 6 1 0.000000931 -0.000001518 -0.000000377 7 1 -0.000001391 -0.000000230 -0.000000039 8 1 -0.000000456 0.000001246 -0.000000909 ------------------------------------------------------------------- Cartesian Forces: Max 0.002669233 RMS 0.001292215 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002412955 RMS 0.000709991 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 440 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.40D-06 DEPred=-3.40D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.40D-02 DXNew= 5.0454D-01 7.1872D-02 Trust test= 1.00D+00 RLast= 2.40D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01171 0.05212 0.05317 0.05408 0.15969 Eigenvalues --- 0.16000 0.16000 0.16000 0.16066 0.16549 Eigenvalues --- 0.28277 0.34632 0.34636 0.34636 0.34636 Eigenvalues --- 0.34640 0.354841000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.17122994D-02 Quartic linear search produced a step of 0.00142. Iteration 1 RMS(Cart)= 0.00001350 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06318 0.00000 -0.00000 0.00000 0.00000 2.06318 R2 2.90725 -0.00000 0.00000 -0.00000 -0.00000 2.90725 R3 2.06462 0.00000 -0.00000 -0.00000 -0.00000 2.06462 R4 2.06223 0.00000 -0.00000 0.00000 0.00000 2.06223 R5 2.06318 0.00000 -0.00000 0.00000 0.00000 2.06318 R6 2.06462 0.00000 -0.00000 -0.00000 -0.00000 2.06462 R7 2.06223 0.00000 -0.00000 0.00000 0.00000 2.06223 A1 1.94916 -0.00001 0.00000 -0.00003 -0.00003 1.94914 A2 1.85348 0.00082 0.00000 0.00001 0.00001 1.85349 A3 1.88889 -0.00078 -0.00000 0.00001 0.00000 1.88889 A4 1.93958 0.00043 0.00000 -0.00000 -0.00000 1.93957 A5 1.95739 -0.00043 -0.00000 0.00000 -0.00000 1.95739 A6 1.87042 0.00001 -0.00000 0.00002 0.00002 1.87043 A7 1.94917 -0.00001 0.00000 -0.00003 -0.00003 1.94914 A8 1.93957 0.00043 0.00000 -0.00000 -0.00000 1.93957 A9 1.95739 -0.00043 -0.00000 0.00000 -0.00000 1.95739 A10 1.85347 0.00082 0.00000 0.00001 0.00001 1.85348 A11 1.88889 -0.00078 -0.00000 0.00001 0.00000 1.88889 A12 1.87042 0.00001 -0.00000 0.00002 0.00002 1.87044 D1 -2.45219 -0.00241 0.00000 0.00000 0.00000 -2.45219 D2 -0.38595 -0.00110 0.00001 -0.00001 -0.00000 -0.38596 D3 1.70725 -0.00108 0.00001 0.00001 0.00002 1.70727 D4 -0.38595 -0.00110 0.00001 -0.00001 -0.00000 -0.38595 D5 1.68028 0.00022 0.00001 -0.00002 -0.00000 1.68028 D6 -2.50970 0.00023 0.00001 0.00000 0.00002 -2.50968 D7 1.70725 -0.00108 0.00001 0.00001 0.00002 1.70727 D8 -2.50970 0.00023 0.00001 0.00000 0.00002 -2.50968 D9 -0.41650 0.00025 0.00001 0.00002 0.00004 -0.41646 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000035 0.001800 YES RMS Displacement 0.000014 0.001200 YES Predicted change in Energy=-7.223274D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0918 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5385 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0925 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0913 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0918 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0925 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0913 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.6789 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.1963 -DE/DX = 0.0008 ! ! A3 A(1,2,6) 108.2252 -DE/DX = -0.0008 ! ! A4 A(3,2,5) 111.1295 -DE/DX = 0.0004 ! ! A5 A(3,2,6) 112.1502 -DE/DX = -0.0004 ! ! A6 A(5,2,6) 107.1669 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.6792 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.1294 -DE/DX = 0.0004 ! ! A9 A(2,3,8) 112.1503 -DE/DX = -0.0004 ! ! A10 A(4,3,7) 106.1961 -DE/DX = 0.0008 ! ! A11 A(4,3,8) 108.2252 -DE/DX = -0.0008 ! ! A12 A(7,3,8) 107.167 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -140.5002 -DE/DX = -0.0024 ! ! D2 D(1,2,3,7) -22.1136 -DE/DX = -0.0011 ! ! D3 D(1,2,3,8) 97.818 -DE/DX = -0.0011 ! ! D4 D(5,2,3,4) -22.1134 -DE/DX = -0.0011 ! ! D5 D(5,2,3,7) 96.2732 -DE/DX = 0.0002 ! ! D6 D(5,2,3,8) -143.7952 -DE/DX = 0.0002 ! ! D7 D(6,2,3,4) 97.8182 -DE/DX = -0.0011 ! ! D8 D(6,2,3,7) -143.7952 -DE/DX = 0.0002 ! ! D9 D(6,2,3,8) -23.8636 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00084011 RMS(Int)= 0.00126451 Iteration 2 RMS(Cart)= 0.00000109 RMS(Int)= 0.00126451 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126451 Iteration 1 RMS(Cart)= 0.00049335 RMS(Int)= 0.00074269 Iteration 2 RMS(Cart)= 0.00028980 RMS(Int)= 0.00082780 Iteration 3 RMS(Cart)= 0.00017024 RMS(Int)= 0.00094258 Iteration 4 RMS(Cart)= 0.00010001 RMS(Int)= 0.00102511 Iteration 5 RMS(Cart)= 0.00005875 RMS(Int)= 0.00107754 Iteration 6 RMS(Cart)= 0.00003451 RMS(Int)= 0.00110950 Iteration 7 RMS(Cart)= 0.00002028 RMS(Int)= 0.00112864 Iteration 8 RMS(Cart)= 0.00001191 RMS(Int)= 0.00113999 Iteration 9 RMS(Cart)= 0.00000700 RMS(Int)= 0.00114671 Iteration 10 RMS(Cart)= 0.00000411 RMS(Int)= 0.00115066 Iteration 11 RMS(Cart)= 0.00000241 RMS(Int)= 0.00115299 Iteration 12 RMS(Cart)= 0.00000142 RMS(Int)= 0.00115436 Iteration 13 RMS(Cart)= 0.00000083 RMS(Int)= 0.00115517 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.495037 -0.956871 1.256678 2 6 0 0.005625 -0.002296 1.083117 3 6 0 1.434166 0.002297 1.654153 4 1 0 1.677238 0.956870 2.125010 5 1 0 -0.613396 0.755681 1.568859 6 1 0 -0.011677 0.205728 0.011983 7 1 0 1.547783 -0.755679 2.432758 8 1 0 2.185058 -0.205729 0.890093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091788 0.000000 3 C 2.190849 1.538451 0.000000 4 H 3.022448 2.190852 1.091788 0.000000 5 H 1.744793 1.092549 2.183432 2.365753 0.000000 6 H 1.770463 1.091284 2.197400 2.807407 1.757378 7 H 2.365747 2.183430 1.092548 1.744790 2.775108 8 H 2.807403 2.197400 1.091284 1.770463 3.035848 6 7 8 6 H 0.000000 7 H 3.035847 0.000000 8 H 2.401253 1.757379 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.1590469 19.7485839 19.6999908 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0926063185 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.71D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000544 -0.000370 -0.001362 Rot= 1.000000 0.000031 0.000000 -0.000077 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8552613973 A.U. after 6 cycles NFock= 6 Conv=0.30D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001181345 -0.001150467 -0.002956360 2 6 -0.001230027 0.001784443 0.003015074 3 6 -0.001187268 -0.001784466 0.003032171 4 1 0.001182163 0.001150553 -0.002956339 5 1 0.000001946 0.000166341 -0.000103216 6 1 0.000014053 -0.000168255 0.000031482 7 1 0.000069678 -0.000166148 -0.000075944 8 1 -0.000031889 0.000167998 0.000013132 ------------------------------------------------------------------- Cartesian Forces: Max 0.003032171 RMS 0.001452466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002707184 RMS 0.000798796 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 441 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01171 0.05195 0.05317 0.05424 0.15969 Eigenvalues --- 0.16000 0.16000 0.16000 0.16066 0.16549 Eigenvalues --- 0.28277 0.34632 0.34636 0.34636 0.34636 Eigenvalues --- 0.34640 0.354851000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.85786264D-06 EMin= 1.17099447D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00358001 RMS(Int)= 0.00001029 Iteration 2 RMS(Cart)= 0.00000943 RMS(Int)= 0.00000204 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000204 Iteration 1 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000076 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06318 -0.00001 0.00000 -0.00003 -0.00003 2.06315 R2 2.90725 0.00003 0.00000 0.00034 0.00034 2.90759 R3 2.06462 0.00007 0.00000 -0.00004 -0.00004 2.06457 R4 2.06223 -0.00006 0.00000 -0.00002 -0.00002 2.06221 R5 2.06318 -0.00001 0.00000 -0.00003 -0.00003 2.06315 R6 2.06462 0.00007 0.00000 -0.00004 -0.00004 2.06457 R7 2.06223 -0.00006 0.00000 -0.00002 -0.00002 2.06221 A1 1.94918 -0.00000 0.00000 0.00007 0.00007 1.94924 A2 1.85051 0.00096 0.00000 0.00309 0.00309 1.85360 A3 1.89171 -0.00091 0.00000 -0.00313 -0.00313 1.88858 A4 1.93801 0.00052 0.00000 0.00180 0.00180 1.93980 A5 1.95894 -0.00051 0.00000 -0.00159 -0.00159 1.95735 A6 1.87041 -0.00001 0.00000 -0.00009 -0.00009 1.87032 A7 1.94918 -0.00000 0.00000 0.00007 0.00007 1.94925 A8 1.93800 0.00052 0.00000 0.00180 0.00180 1.93980 A9 1.95895 -0.00051 0.00000 -0.00159 -0.00159 1.95735 A10 1.85051 0.00096 0.00000 0.00309 0.00309 1.85360 A11 1.89171 -0.00091 0.00000 -0.00313 -0.00313 1.88857 A12 1.87042 -0.00001 0.00000 -0.00009 -0.00009 1.87032 D1 -2.44347 -0.00271 0.00000 0.00000 0.00000 -2.44346 D2 -0.38199 -0.00117 0.00000 0.00512 0.00512 -0.37687 D3 1.71118 -0.00116 0.00000 0.00517 0.00517 1.71635 D4 -0.38198 -0.00117 0.00000 0.00512 0.00512 -0.37686 D5 1.67950 0.00037 0.00000 0.01023 0.01023 1.68973 D6 -2.51052 0.00038 0.00000 0.01028 0.01028 -2.50024 D7 1.71118 -0.00116 0.00000 0.00517 0.00517 1.71635 D8 -2.51052 0.00038 0.00000 0.01028 0.01028 -2.50024 D9 -0.41735 0.00039 0.00000 0.01033 0.01033 -0.40703 Item Value Threshold Converged? Maximum Force 0.000132 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.008169 0.001800 NO RMS Displacement 0.003580 0.001200 NO Predicted change in Energy=-3.416453D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.496226 -0.956191 1.257829 2 6 0 0.004976 -0.001875 1.084498 3 6 0 1.433685 0.001875 1.655601 4 1 0 1.677306 0.956190 2.126664 5 1 0 -0.613735 0.759243 1.565651 6 1 0 -0.010081 0.201406 0.012428 7 1 0 1.550241 -0.759241 2.430667 8 1 0 2.183595 -0.201406 0.889315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091773 0.000000 3 C 2.191043 1.538630 0.000000 4 H 3.022634 2.191047 1.091773 0.000000 5 H 1.746790 1.092526 2.184863 2.366938 0.000000 6 H 1.768443 1.091276 2.196426 2.808374 1.757294 7 H 2.366932 2.184862 1.092525 1.746787 2.781518 8 H 2.808371 2.196427 1.091275 1.768442 3.034029 6 7 8 6 H 0.000000 7 H 3.034028 0.000000 8 H 2.396540 1.757294 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.1649918 19.7405504 19.6995433 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0903942174 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.71D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000594 0.000392 0.001485 Rot= 1.000000 -0.000033 -0.000000 0.000082 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8552648215 A.U. after 6 cycles NFock= 6 Conv=0.48D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001055591 -0.001031897 -0.002627272 2 6 -0.001058244 0.001575423 0.002626666 3 6 -0.001043974 -0.001575425 0.002632378 4 1 0.001046417 0.001031988 -0.002631230 5 1 0.000001120 0.000000416 0.000000778 6 1 0.000000933 -0.000001503 -0.000000383 7 1 -0.000001398 -0.000000247 -0.000000040 8 1 -0.000000445 0.000001246 -0.000000897 ------------------------------------------------------------------- Cartesian Forces: Max 0.002632378 RMS 0.001277489 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002383425 RMS 0.000701283 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 441 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.42D-06 DEPred=-3.42D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.41D-02 DXNew= 5.0454D-01 7.2179D-02 Trust test= 1.00D+00 RLast= 2.41D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01168 0.05212 0.05316 0.05406 0.15969 Eigenvalues --- 0.16000 0.16000 0.16000 0.16066 0.16550 Eigenvalues --- 0.28277 0.34632 0.34636 0.34636 0.34636 Eigenvalues --- 0.34640 0.354861000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.16821219D-02 Quartic linear search produced a step of 0.00142. Iteration 1 RMS(Cart)= 0.00001346 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06315 0.00000 -0.00000 0.00000 0.00000 2.06315 R2 2.90759 -0.00000 0.00000 -0.00000 -0.00000 2.90759 R3 2.06457 0.00000 -0.00000 -0.00000 -0.00000 2.06457 R4 2.06221 0.00000 -0.00000 0.00000 0.00000 2.06221 R5 2.06315 0.00000 -0.00000 0.00000 0.00000 2.06315 R6 2.06457 0.00000 -0.00000 -0.00000 -0.00000 2.06457 R7 2.06221 0.00000 -0.00000 0.00000 0.00000 2.06221 A1 1.94924 -0.00001 0.00000 -0.00003 -0.00003 1.94922 A2 1.85360 0.00081 0.00000 0.00001 0.00001 1.85362 A3 1.88858 -0.00077 -0.00000 0.00001 0.00000 1.88858 A4 1.93980 0.00043 0.00000 -0.00000 -0.00000 1.93980 A5 1.95735 -0.00043 -0.00000 0.00000 -0.00000 1.95735 A6 1.87032 0.00001 -0.00000 0.00002 0.00002 1.87034 A7 1.94925 -0.00001 0.00000 -0.00003 -0.00003 1.94922 A8 1.93980 0.00043 0.00000 -0.00000 -0.00000 1.93980 A9 1.95735 -0.00043 -0.00000 0.00000 -0.00000 1.95735 A10 1.85360 0.00081 0.00000 0.00001 0.00001 1.85361 A11 1.88857 -0.00077 -0.00000 0.00001 0.00000 1.88858 A12 1.87032 0.00001 -0.00000 0.00002 0.00002 1.87034 D1 -2.44346 -0.00238 0.00000 0.00000 0.00000 -2.44346 D2 -0.37687 -0.00108 0.00001 -0.00001 -0.00000 -0.37687 D3 1.71635 -0.00107 0.00001 0.00001 0.00002 1.71637 D4 -0.37686 -0.00108 0.00001 -0.00001 -0.00000 -0.37686 D5 1.68973 0.00021 0.00001 -0.00002 -0.00000 1.68973 D6 -2.50024 0.00023 0.00001 0.00000 0.00002 -2.50022 D7 1.71635 -0.00107 0.00001 0.00001 0.00002 1.71637 D8 -2.50024 0.00023 0.00001 0.00000 0.00002 -2.50022 D9 -0.40703 0.00024 0.00001 0.00002 0.00004 -0.40699 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000035 0.001800 YES RMS Displacement 0.000014 0.001200 YES Predicted change in Energy=-7.127118D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0918 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5386 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0925 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0913 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0918 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0925 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0913 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.6834 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.2036 -DE/DX = 0.0008 ! ! A3 A(1,2,6) 108.2074 -DE/DX = -0.0008 ! ! A4 A(3,2,5) 111.1426 -DE/DX = 0.0004 ! ! A5 A(3,2,6) 112.1481 -DE/DX = -0.0004 ! ! A6 A(5,2,6) 107.1616 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.6836 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.1425 -DE/DX = 0.0004 ! ! A9 A(2,3,8) 112.1481 -DE/DX = -0.0004 ! ! A10 A(4,3,7) 106.2033 -DE/DX = 0.0008 ! ! A11 A(4,3,8) 108.2073 -DE/DX = -0.0008 ! ! A12 A(7,3,8) 107.1617 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -140.0002 -DE/DX = -0.0024 ! ! D2 D(1,2,3,7) -21.5929 -DE/DX = -0.0011 ! ! D3 D(1,2,3,8) 98.3394 -DE/DX = -0.0011 ! ! D4 D(5,2,3,4) -21.5927 -DE/DX = -0.0011 ! ! D5 D(5,2,3,7) 96.8145 -DE/DX = 0.0002 ! ! D6 D(5,2,3,8) -143.2531 -DE/DX = 0.0002 ! ! D7 D(6,2,3,4) 98.3396 -DE/DX = -0.0011 ! ! D8 D(6,2,3,7) -143.2532 -DE/DX = 0.0002 ! ! D9 D(6,2,3,8) -23.3208 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00083965 RMS(Int)= 0.00126448 Iteration 2 RMS(Cart)= 0.00000109 RMS(Int)= 0.00126448 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126448 Iteration 1 RMS(Cart)= 0.00049305 RMS(Int)= 0.00074264 Iteration 2 RMS(Cart)= 0.00028962 RMS(Int)= 0.00082775 Iteration 3 RMS(Cart)= 0.00017013 RMS(Int)= 0.00094252 Iteration 4 RMS(Cart)= 0.00009994 RMS(Int)= 0.00102504 Iteration 5 RMS(Cart)= 0.00005871 RMS(Int)= 0.00107746 Iteration 6 RMS(Cart)= 0.00003449 RMS(Int)= 0.00110942 Iteration 7 RMS(Cart)= 0.00002026 RMS(Int)= 0.00112855 Iteration 8 RMS(Cart)= 0.00001190 RMS(Int)= 0.00113990 Iteration 9 RMS(Cart)= 0.00000699 RMS(Int)= 0.00114661 Iteration 10 RMS(Cart)= 0.00000411 RMS(Int)= 0.00115057 Iteration 11 RMS(Cart)= 0.00000241 RMS(Int)= 0.00115290 Iteration 12 RMS(Cart)= 0.00000142 RMS(Int)= 0.00115426 Iteration 13 RMS(Cart)= 0.00000083 RMS(Int)= 0.00115507 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.496799 -0.955279 1.260572 2 6 0 0.005495 -0.002278 1.083203 3 6 0 1.434201 0.002279 1.654305 4 1 0 1.675830 0.955278 2.129046 5 1 0 -0.612364 0.758833 1.565461 6 1 0 -0.011385 0.201075 0.011174 7 1 0 1.549378 -0.758831 2.429585 8 1 0 2.185404 -0.201075 0.889306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091774 0.000000 3 C 2.191050 1.538629 0.000000 4 H 3.020726 2.191054 1.091774 0.000000 5 H 1.744847 1.092526 2.183734 2.364751 0.000000 6 H 1.770247 1.091276 2.197525 2.810853 1.757293 7 H 2.364745 2.183733 1.092525 1.744844 2.779053 8 H 2.810849 2.197526 1.091276 1.770247 3.034158 6 7 8 6 H 0.000000 7 H 3.034157 0.000000 8 H 2.399733 1.757294 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.1668523 19.7444208 19.6957963 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0905598287 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.71D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000543 -0.000375 -0.001359 Rot= 1.000000 0.000031 0.000000 -0.000078 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8552113098 A.U. after 6 cycles NFock= 6 Conv=0.30D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001166565 -0.001151381 -0.002918886 2 6 -0.001214955 0.001787132 0.002978060 3 6 -0.001172674 -0.001787155 0.002994976 4 1 0.001167020 0.001151463 -0.002918973 5 1 0.000002055 0.000166007 -0.000104263 6 1 0.000014040 -0.000168275 0.000032189 7 1 0.000070308 -0.000165823 -0.000076774 8 1 -0.000032360 0.000168032 0.000013670 ------------------------------------------------------------------- Cartesian Forces: Max 0.002994976 RMS 0.001437999 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002677710 RMS 0.000790133 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 442 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01168 0.05195 0.05316 0.05422 0.15969 Eigenvalues --- 0.16000 0.16000 0.16000 0.16066 0.16550 Eigenvalues --- 0.28277 0.34632 0.34636 0.34636 0.34636 Eigenvalues --- 0.34640 0.354861000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.89790256D-06 EMin= 1.16797810D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00359383 RMS(Int)= 0.00001037 Iteration 2 RMS(Cart)= 0.00000950 RMS(Int)= 0.00000206 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000206 Iteration 1 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000076 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06315 -0.00001 0.00000 -0.00003 -0.00003 2.06312 R2 2.90759 0.00003 0.00000 0.00033 0.00033 2.90792 R3 2.06457 0.00007 0.00000 -0.00004 -0.00004 2.06453 R4 2.06221 -0.00006 0.00000 -0.00001 -0.00001 2.06220 R5 2.06315 -0.00001 0.00000 -0.00003 -0.00003 2.06313 R6 2.06457 0.00007 0.00000 -0.00004 -0.00004 2.06453 R7 2.06221 -0.00006 0.00000 -0.00001 -0.00001 2.06220 A1 1.94925 -0.00000 0.00000 0.00007 0.00007 1.94932 A2 1.85064 0.00094 0.00000 0.00311 0.00310 1.85374 A3 1.89140 -0.00090 0.00000 -0.00314 -0.00314 1.88825 A4 1.93823 0.00052 0.00000 0.00181 0.00180 1.94004 A5 1.95891 -0.00050 0.00000 -0.00160 -0.00160 1.95731 A6 1.87032 -0.00001 0.00000 -0.00009 -0.00009 1.87023 A7 1.94926 -0.00000 0.00000 0.00007 0.00007 1.94932 A8 1.93823 0.00052 0.00000 0.00181 0.00180 1.94003 A9 1.95891 -0.00050 0.00000 -0.00160 -0.00160 1.95731 A10 1.85064 0.00094 0.00000 0.00311 0.00310 1.85374 A11 1.89139 -0.00090 0.00000 -0.00314 -0.00314 1.88825 A12 1.87032 -0.00001 0.00000 -0.00009 -0.00009 1.87023 D1 -2.43474 -0.00268 0.00000 0.00000 0.00000 -2.43474 D2 -0.37290 -0.00115 0.00000 0.00514 0.00514 -0.36776 D3 1.72028 -0.00115 0.00000 0.00519 0.00519 1.72547 D4 -0.37289 -0.00115 0.00000 0.00514 0.00514 -0.36776 D5 1.68895 0.00037 0.00000 0.01027 0.01028 1.69922 D6 -2.50106 0.00038 0.00000 0.01032 0.01032 -2.49073 D7 1.72028 -0.00115 0.00000 0.00519 0.00519 1.72547 D8 -2.50106 0.00038 0.00000 0.01032 0.01032 -2.49074 D9 -0.40788 0.00039 0.00000 0.01038 0.01037 -0.39751 Item Value Threshold Converged? Maximum Force 0.000132 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.008202 0.001800 NO RMS Displacement 0.003593 0.001200 NO Predicted change in Energy=-3.436651D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.497995 -0.954587 1.261724 2 6 0 0.004845 -0.001849 1.084588 3 6 0 1.433717 0.001849 1.655756 4 1 0 1.675902 0.954586 2.130705 5 1 0 -0.612688 0.762398 1.562228 6 1 0 -0.009790 0.196735 0.011640 7 1 0 1.551842 -0.762395 2.427467 8 1 0 2.183927 -0.196735 0.888543 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091759 0.000000 3 C 2.191243 1.538806 0.000000 4 H 3.020910 2.191246 1.091759 0.000000 5 H 1.746853 1.092502 2.185168 2.365956 0.000000 6 H 1.768219 1.091268 2.196545 2.811820 1.757210 7 H 2.365951 2.185166 1.092502 1.746850 2.785466 8 H 2.811816 2.196546 1.091268 1.768218 3.032301 6 7 8 6 H 0.000000 7 H 3.032300 0.000000 8 H 2.395031 1.757211 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.1727404 19.7363670 19.6954491 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0883686342 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.71D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000595 0.000399 0.001489 Rot= 1.000000 -0.000033 -0.000000 0.000083 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8552147541 A.U. after 6 cycles NFock= 6 Conv=0.48D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001040022 -0.001030496 -0.002588510 2 6 -0.001042595 0.001573242 0.002587914 3 6 -0.001028602 -0.001573243 0.002593526 4 1 0.001030958 0.001030582 -0.002592387 5 1 0.000001118 0.000000420 0.000000772 6 1 0.000000935 -0.000001486 -0.000000389 7 1 -0.000001403 -0.000000264 -0.000000042 8 1 -0.000000432 0.000001246 -0.000000885 ------------------------------------------------------------------- Cartesian Forces: Max 0.002593526 RMS 0.001261750 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002352036 RMS 0.000692028 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 442 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.44D-06 DEPred=-3.44D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.42D-02 DXNew= 5.0454D-01 7.2484D-02 Trust test= 1.00D+00 RLast= 2.42D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01165 0.05213 0.05315 0.05404 0.15969 Eigenvalues --- 0.16000 0.16000 0.16000 0.16066 0.16551 Eigenvalues --- 0.28278 0.34632 0.34636 0.34636 0.34636 Eigenvalues --- 0.34640 0.354871000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.16524407D-02 Quartic linear search produced a step of 0.00142. Iteration 1 RMS(Cart)= 0.00001341 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06312 0.00000 -0.00000 0.00000 0.00000 2.06313 R2 2.90792 -0.00000 0.00000 -0.00000 -0.00000 2.90792 R3 2.06453 0.00000 -0.00000 -0.00000 -0.00000 2.06453 R4 2.06220 0.00000 -0.00000 0.00000 0.00000 2.06220 R5 2.06313 0.00000 -0.00000 0.00000 0.00000 2.06313 R6 2.06453 0.00000 -0.00000 -0.00000 -0.00000 2.06453 R7 2.06220 0.00000 -0.00000 0.00000 0.00000 2.06220 A1 1.94932 -0.00001 0.00000 -0.00003 -0.00003 1.94929 A2 1.85374 0.00080 0.00000 0.00001 0.00001 1.85376 A3 1.88825 -0.00076 -0.00000 0.00001 0.00000 1.88825 A4 1.94004 0.00042 0.00000 -0.00001 -0.00000 1.94003 A5 1.95731 -0.00042 -0.00000 0.00000 -0.00000 1.95731 A6 1.87023 0.00001 -0.00000 0.00002 0.00002 1.87025 A7 1.94932 -0.00001 0.00000 -0.00003 -0.00003 1.94930 A8 1.94003 0.00042 0.00000 -0.00001 -0.00000 1.94003 A9 1.95731 -0.00042 -0.00000 0.00000 -0.00000 1.95731 A10 1.85374 0.00080 0.00000 0.00001 0.00001 1.85375 A11 1.88825 -0.00076 -0.00000 0.00001 0.00000 1.88825 A12 1.87023 0.00001 -0.00000 0.00002 0.00002 1.87025 D1 -2.43474 -0.00235 0.00000 0.00000 0.00000 -2.43474 D2 -0.36776 -0.00107 0.00001 -0.00001 -0.00000 -0.36776 D3 1.72547 -0.00106 0.00001 0.00001 0.00002 1.72549 D4 -0.36776 -0.00107 0.00001 -0.00001 -0.00000 -0.36776 D5 1.69922 0.00021 0.00001 -0.00002 -0.00000 1.69922 D6 -2.49073 0.00023 0.00001 0.00000 0.00002 -2.49072 D7 1.72547 -0.00106 0.00001 0.00001 0.00002 1.72549 D8 -2.49074 0.00023 0.00001 0.00000 0.00002 -2.49072 D9 -0.39751 0.00024 0.00001 0.00002 0.00004 -0.39747 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000035 0.001800 YES RMS Displacement 0.000013 0.001200 YES Predicted change in Energy=-7.025664D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0918 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5388 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0925 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0913 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0918 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0925 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0913 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.6878 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.2116 -DE/DX = 0.0008 ! ! A3 A(1,2,6) 108.1889 -DE/DX = -0.0008 ! ! A4 A(3,2,5) 111.1559 -DE/DX = 0.0004 ! ! A5 A(3,2,6) 112.1455 -DE/DX = -0.0004 ! ! A6 A(5,2,6) 107.1564 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.688 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.1558 -DE/DX = 0.0004 ! ! A9 A(2,3,8) 112.1456 -DE/DX = -0.0004 ! ! A10 A(4,3,7) 106.2114 -DE/DX = 0.0008 ! ! A11 A(4,3,8) 108.1888 -DE/DX = -0.0008 ! ! A12 A(7,3,8) 107.1565 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -139.5002 -DE/DX = -0.0024 ! ! D2 D(1,2,3,7) -21.0711 -DE/DX = -0.0011 ! ! D3 D(1,2,3,8) 98.8621 -DE/DX = -0.0011 ! ! D4 D(5,2,3,4) -21.0709 -DE/DX = -0.0011 ! ! D5 D(5,2,3,7) 97.3582 -DE/DX = 0.0002 ! ! D6 D(5,2,3,8) -142.7086 -DE/DX = 0.0002 ! ! D7 D(6,2,3,4) 98.8623 -DE/DX = -0.0011 ! ! D8 D(6,2,3,7) -142.7087 -DE/DX = 0.0002 ! ! D9 D(6,2,3,8) -22.7754 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00083918 RMS(Int)= 0.00126446 Iteration 2 RMS(Cart)= 0.00000109 RMS(Int)= 0.00126446 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126446 Iteration 1 RMS(Cart)= 0.00049276 RMS(Int)= 0.00074260 Iteration 2 RMS(Cart)= 0.00028943 RMS(Int)= 0.00082771 Iteration 3 RMS(Cart)= 0.00017001 RMS(Int)= 0.00094246 Iteration 4 RMS(Cart)= 0.00009987 RMS(Int)= 0.00102497 Iteration 5 RMS(Cart)= 0.00005866 RMS(Int)= 0.00107739 Iteration 6 RMS(Cart)= 0.00003446 RMS(Int)= 0.00110933 Iteration 7 RMS(Cart)= 0.00002024 RMS(Int)= 0.00112846 Iteration 8 RMS(Cart)= 0.00001189 RMS(Int)= 0.00113981 Iteration 9 RMS(Cart)= 0.00000698 RMS(Int)= 0.00114652 Iteration 10 RMS(Cart)= 0.00000410 RMS(Int)= 0.00115047 Iteration 11 RMS(Cart)= 0.00000241 RMS(Int)= 0.00115280 Iteration 12 RMS(Cart)= 0.00000142 RMS(Int)= 0.00115417 Iteration 13 RMS(Cart)= 0.00000083 RMS(Int)= 0.00115497 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.498560 -0.953665 1.264465 2 6 0 0.005364 -0.002257 1.083296 3 6 0 1.434233 0.002258 1.654463 4 1 0 1.674423 0.953664 2.133080 5 1 0 -0.611324 0.761983 1.562038 6 1 0 -0.011093 0.196399 0.010387 7 1 0 1.550984 -0.761981 2.426388 8 1 0 2.185735 -0.196400 0.888534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091760 0.000000 3 C 2.191249 1.538804 0.000000 4 H 3.018981 2.191253 1.091760 0.000000 5 H 1.744911 1.092502 2.184039 2.363782 0.000000 6 H 1.770024 1.091269 2.197644 2.814292 1.757209 7 H 2.363776 2.184037 1.092502 1.744908 2.783009 8 H 2.814288 2.197645 1.091269 1.770023 3.032432 6 7 8 6 H 0.000000 7 H 3.032431 0.000000 8 H 2.398225 1.757210 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.1745665 19.7402766 19.6916671 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0885330949 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.71D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000543 -0.000379 -0.001357 Rot= 1.000000 0.000032 0.000000 -0.000079 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8551619084 A.U. after 6 cycles NFock= 6 Conv=0.30D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001150990 -0.001151147 -0.002879418 2 6 -0.001199060 0.001788096 0.002939055 3 6 -0.001157303 -0.001788118 0.002955773 4 1 0.001151079 0.001151223 -0.002879613 5 1 0.000002163 0.000165662 -0.000105306 6 1 0.000014029 -0.000168293 0.000032902 7 1 0.000070936 -0.000165489 -0.000077603 8 1 -0.000032834 0.000168066 0.000014210 ------------------------------------------------------------------- Cartesian Forces: Max 0.002955773 RMS 0.001422526 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002646377 RMS 0.000780928 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 443 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01165 0.05196 0.05315 0.05420 0.15969 Eigenvalues --- 0.16000 0.16000 0.16000 0.16066 0.16551 Eigenvalues --- 0.28278 0.34632 0.34636 0.34636 0.34636 Eigenvalues --- 0.34640 0.354871000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.93774317D-06 EMin= 1.16501149D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00360751 RMS(Int)= 0.00001046 Iteration 2 RMS(Cart)= 0.00000958 RMS(Int)= 0.00000208 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000208 Iteration 1 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000076 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06313 -0.00001 0.00000 -0.00003 -0.00003 2.06310 R2 2.90792 0.00003 0.00000 0.00033 0.00033 2.90825 R3 2.06453 0.00007 0.00000 -0.00005 -0.00005 2.06448 R4 2.06220 -0.00006 0.00000 -0.00001 -0.00001 2.06219 R5 2.06313 -0.00001 0.00000 -0.00003 -0.00003 2.06310 R6 2.06453 0.00007 0.00000 -0.00005 -0.00005 2.06448 R7 2.06220 -0.00006 0.00000 -0.00001 -0.00001 2.06219 A1 1.94933 -0.00000 0.00000 0.00007 0.00006 1.94939 A2 1.85078 0.00093 0.00000 0.00312 0.00312 1.85390 A3 1.89107 -0.00089 0.00000 -0.00315 -0.00316 1.88792 A4 1.93847 0.00051 0.00000 0.00181 0.00181 1.94027 A5 1.95886 -0.00050 0.00000 -0.00160 -0.00161 1.95726 A6 1.87023 -0.00001 0.00000 -0.00009 -0.00009 1.87014 A7 1.94933 -0.00000 0.00000 0.00007 0.00006 1.94940 A8 1.93846 0.00051 0.00000 0.00181 0.00181 1.94027 A9 1.95886 -0.00050 0.00000 -0.00160 -0.00161 1.95726 A10 1.85078 0.00093 0.00000 0.00312 0.00312 1.85389 A11 1.89107 -0.00089 0.00000 -0.00315 -0.00316 1.88792 A12 1.87023 -0.00001 0.00000 -0.00009 -0.00009 1.87014 D1 -2.42601 -0.00265 0.00000 0.00000 0.00000 -2.42601 D2 -0.36379 -0.00114 0.00000 0.00516 0.00516 -0.35863 D3 1.72940 -0.00113 0.00000 0.00521 0.00521 1.73461 D4 -0.36379 -0.00114 0.00000 0.00516 0.00516 -0.35863 D5 1.69844 0.00037 0.00000 0.01032 0.01032 1.70875 D6 -2.49155 0.00038 0.00000 0.01037 0.01037 -2.48119 D7 1.72941 -0.00113 0.00000 0.00521 0.00521 1.73462 D8 -2.49156 0.00038 0.00000 0.01037 0.01037 -2.48119 D9 -0.39836 0.00038 0.00000 0.01042 0.01042 -0.38794 Item Value Threshold Converged? Maximum Force 0.000132 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.008235 0.001800 NO RMS Displacement 0.003607 0.001200 NO Predicted change in Energy=-3.456759D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.499764 -0.952963 1.265619 2 6 0 0.004713 -0.001820 1.084684 3 6 0 1.433747 0.001821 1.655917 4 1 0 1.674499 0.952961 2.134746 5 1 0 -0.611633 0.765550 1.558782 6 1 0 -0.009498 0.192042 0.010874 7 1 0 1.553453 -0.765548 2.424242 8 1 0 2.184244 -0.192042 0.887788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091745 0.000000 3 C 2.191439 1.538979 0.000000 4 H 3.019163 2.191443 1.091745 0.000000 5 H 1.746925 1.092478 2.185474 2.365007 0.000000 6 H 1.767987 1.091262 2.196658 2.815258 1.757127 7 H 2.365001 2.185473 1.092478 1.746921 2.789423 8 H 2.815254 2.196659 1.091262 1.767986 3.030536 6 7 8 6 H 0.000000 7 H 3.030535 0.000000 8 H 2.393534 1.757128 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.1803925 19.7322063 19.6914240 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0863647121 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.71D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000597 0.000406 0.001492 Rot= 1.000000 -0.000034 -0.000000 0.000085 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8551653728 A.U. after 6 cycles NFock= 6 Conv=0.48D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001023658 -0.001027932 -0.002547783 2 6 -0.001026147 0.001569283 0.002547198 3 6 -0.001012456 -0.001569282 0.002552701 4 1 0.001014721 0.001028012 -0.002551571 5 1 0.000001115 0.000000423 0.000000765 6 1 0.000000935 -0.000001468 -0.000000394 7 1 -0.000001406 -0.000000282 -0.000000045 8 1 -0.000000420 0.000001246 -0.000000872 ------------------------------------------------------------------- Cartesian Forces: Max 0.002552701 RMS 0.001244999 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002318798 RMS 0.000682231 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 443 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.46D-06 DEPred=-3.46D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.43D-02 DXNew= 5.0454D-01 7.2786D-02 Trust test= 1.00D+00 RLast= 2.43D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01162 0.05213 0.05314 0.05401 0.15969 Eigenvalues --- 0.16000 0.16000 0.16000 0.16066 0.16551 Eigenvalues --- 0.28279 0.34632 0.34636 0.34636 0.34636 Eigenvalues --- 0.34640 0.354881000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.16232774D-02 Quartic linear search produced a step of 0.00143. Iteration 1 RMS(Cart)= 0.00001335 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06310 0.00000 -0.00000 0.00000 0.00000 2.06310 R2 2.90825 -0.00000 0.00000 -0.00000 -0.00000 2.90825 R3 2.06448 0.00000 -0.00000 -0.00000 -0.00000 2.06448 R4 2.06219 0.00000 -0.00000 0.00000 0.00000 2.06219 R5 2.06310 0.00000 -0.00000 0.00000 0.00000 2.06310 R6 2.06448 0.00000 -0.00000 -0.00000 -0.00000 2.06448 R7 2.06219 0.00000 -0.00000 0.00000 0.00000 2.06219 A1 1.94939 -0.00001 0.00000 -0.00003 -0.00003 1.94937 A2 1.85390 0.00079 0.00000 0.00001 0.00001 1.85391 A3 1.88792 -0.00075 -0.00000 0.00001 0.00000 1.88792 A4 1.94027 0.00042 0.00000 -0.00001 -0.00000 1.94027 A5 1.95726 -0.00041 -0.00000 0.00000 -0.00000 1.95726 A6 1.87014 0.00001 -0.00000 0.00002 0.00002 1.87016 A7 1.94940 -0.00001 0.00000 -0.00003 -0.00003 1.94937 A8 1.94027 0.00042 0.00000 -0.00001 -0.00000 1.94027 A9 1.95726 -0.00041 -0.00000 0.00000 -0.00000 1.95726 A10 1.85389 0.00079 0.00000 0.00001 0.00001 1.85391 A11 1.88792 -0.00075 -0.00000 0.00001 0.00000 1.88792 A12 1.87014 0.00001 -0.00000 0.00002 0.00002 1.87016 D1 -2.42601 -0.00232 0.00000 0.00000 0.00000 -2.42601 D2 -0.35863 -0.00105 0.00001 -0.00001 -0.00000 -0.35863 D3 1.73461 -0.00104 0.00001 0.00001 0.00002 1.73463 D4 -0.35863 -0.00105 0.00001 -0.00001 -0.00000 -0.35863 D5 1.70875 0.00021 0.00001 -0.00002 -0.00000 1.70875 D6 -2.48119 0.00022 0.00001 0.00000 0.00002 -2.48117 D7 1.73462 -0.00104 0.00001 0.00001 0.00002 1.73464 D8 -2.48119 0.00022 0.00001 0.00000 0.00002 -2.48117 D9 -0.38794 0.00024 0.00001 0.00002 0.00004 -0.38791 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000035 0.001800 YES RMS Displacement 0.000013 0.001200 YES Predicted change in Energy=-6.918970D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0917 -DE/DX = 0.0 ! ! R2 R(2,3) 1.539 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0925 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0913 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0917 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0925 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0913 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.692 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.2205 -DE/DX = 0.0008 ! ! A3 A(1,2,6) 108.1697 -DE/DX = -0.0008 ! ! A4 A(3,2,5) 111.1695 -DE/DX = 0.0004 ! ! A5 A(3,2,6) 112.1426 -DE/DX = -0.0004 ! ! A6 A(5,2,6) 107.1513 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.6923 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.1694 -DE/DX = 0.0004 ! ! A9 A(2,3,8) 112.1426 -DE/DX = -0.0004 ! ! A10 A(4,3,7) 106.2203 -DE/DX = 0.0008 ! ! A11 A(4,3,8) 108.1696 -DE/DX = -0.0008 ! ! A12 A(7,3,8) 107.1514 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -139.0002 -DE/DX = -0.0023 ! ! D2 D(1,2,3,7) -20.548 -DE/DX = -0.0011 ! ! D3 D(1,2,3,8) 99.3861 -DE/DX = -0.001 ! ! D4 D(5,2,3,4) -20.5478 -DE/DX = -0.0011 ! ! D5 D(5,2,3,7) 97.9043 -DE/DX = 0.0002 ! ! D6 D(5,2,3,8) -142.1615 -DE/DX = 0.0002 ! ! D7 D(6,2,3,4) 99.3862 -DE/DX = -0.001 ! ! D8 D(6,2,3,7) -142.1616 -DE/DX = 0.0002 ! ! D9 D(6,2,3,8) -22.2275 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00083870 RMS(Int)= 0.00126443 Iteration 2 RMS(Cart)= 0.00000109 RMS(Int)= 0.00126443 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126443 Iteration 1 RMS(Cart)= 0.00049246 RMS(Int)= 0.00074256 Iteration 2 RMS(Cart)= 0.00028925 RMS(Int)= 0.00082766 Iteration 3 RMS(Cart)= 0.00016990 RMS(Int)= 0.00094241 Iteration 4 RMS(Cart)= 0.00009979 RMS(Int)= 0.00102491 Iteration 5 RMS(Cart)= 0.00005862 RMS(Int)= 0.00107731 Iteration 6 RMS(Cart)= 0.00003443 RMS(Int)= 0.00110925 Iteration 7 RMS(Cart)= 0.00002022 RMS(Int)= 0.00112837 Iteration 8 RMS(Cart)= 0.00001188 RMS(Int)= 0.00113972 Iteration 9 RMS(Cart)= 0.00000698 RMS(Int)= 0.00114643 Iteration 10 RMS(Cart)= 0.00000410 RMS(Int)= 0.00115038 Iteration 11 RMS(Cart)= 0.00000241 RMS(Int)= 0.00115271 Iteration 12 RMS(Cart)= 0.00000141 RMS(Int)= 0.00115408 Iteration 13 RMS(Cart)= 0.00000083 RMS(Int)= 0.00115488 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.500322 -0.952030 1.268358 2 6 0 0.005231 -0.002233 1.083394 3 6 0 1.434261 0.002234 1.654626 4 1 0 1.673016 0.952029 2.137115 5 1 0 -0.610275 0.765132 1.558591 6 1 0 -0.010801 0.191702 0.009622 7 1 0 1.552601 -0.765129 2.423168 8 1 0 2.186051 -0.191702 0.887779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091746 0.000000 3 C 2.191446 1.538978 0.000000 4 H 3.017214 2.191450 1.091746 0.000000 5 H 1.744984 1.092478 2.184345 2.362846 0.000000 6 H 1.769793 1.091262 2.197757 2.817722 1.757127 7 H 2.362840 2.184344 1.092478 1.744981 2.786974 8 H 2.817719 2.197758 1.091262 1.769792 3.030670 6 7 8 6 H 0.000000 7 H 3.030669 0.000000 8 H 2.396730 1.757127 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.1821831 19.7361546 19.6876072 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0865279154 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.71D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000542 -0.000384 -0.001355 Rot= 1.000000 0.000032 0.000000 -0.000080 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8551132322 A.U. after 6 cycles NFock= 6 Conv=0.30D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001134629 -0.001149742 -0.002837981 2 6 -0.001182351 0.001787299 0.002898083 3 6 -0.001141167 -0.001787321 0.002914583 4 1 0.001134350 0.001149813 -0.002838284 5 1 0.000002270 0.000165306 -0.000106345 6 1 0.000014018 -0.000168310 0.000033619 7 1 0.000071563 -0.000165145 -0.000078430 8 1 -0.000033312 0.000168100 0.000014753 ------------------------------------------------------------------- Cartesian Forces: Max 0.002914583 RMS 0.001406049 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002613197 RMS 0.000771182 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 444 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01162 0.05196 0.05314 0.05417 0.15969 Eigenvalues --- 0.16000 0.16000 0.16000 0.16066 0.16551 Eigenvalues --- 0.28279 0.34632 0.34636 0.34636 0.34636 Eigenvalues --- 0.34640 0.354881000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.97734659D-06 EMin= 1.16209677D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00362104 RMS(Int)= 0.00001054 Iteration 2 RMS(Cart)= 0.00000966 RMS(Int)= 0.00000209 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000209 Iteration 1 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000076 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06310 -0.00001 0.00000 -0.00003 -0.00003 2.06307 R2 2.90825 0.00003 0.00000 0.00033 0.00033 2.90857 R3 2.06448 0.00007 0.00000 -0.00005 -0.00005 2.06444 R4 2.06219 -0.00006 0.00000 -0.00001 -0.00001 2.06217 R5 2.06310 -0.00001 0.00000 -0.00003 -0.00003 2.06307 R6 2.06448 0.00007 0.00000 -0.00005 -0.00005 2.06444 R7 2.06219 -0.00006 0.00000 -0.00001 -0.00001 2.06217 A1 1.94940 -0.00000 0.00000 0.00007 0.00006 1.94947 A2 1.85094 0.00092 0.00000 0.00313 0.00313 1.85407 A3 1.89074 -0.00088 0.00000 -0.00317 -0.00317 1.88757 A4 1.93870 0.00051 0.00000 0.00182 0.00181 1.94052 A5 1.95881 -0.00049 0.00000 -0.00161 -0.00161 1.95720 A6 1.87014 -0.00001 0.00000 -0.00009 -0.00009 1.87006 A7 1.94941 -0.00000 0.00000 0.00007 0.00006 1.94947 A8 1.93870 0.00051 0.00000 0.00182 0.00181 1.94052 A9 1.95881 -0.00049 0.00000 -0.00161 -0.00161 1.95720 A10 1.85093 0.00092 0.00000 0.00313 0.00313 1.85406 A11 1.89074 -0.00088 0.00000 -0.00317 -0.00317 1.88757 A12 1.87014 -0.00001 0.00000 -0.00009 -0.00009 1.87006 D1 -2.41729 -0.00261 0.00000 0.00000 0.00000 -2.41728 D2 -0.35466 -0.00112 0.00000 0.00518 0.00518 -0.34948 D3 1.73855 -0.00112 0.00000 0.00523 0.00523 1.74378 D4 -0.35466 -0.00112 0.00000 0.00518 0.00518 -0.34948 D5 1.70797 0.00037 0.00000 0.01036 0.01036 1.71833 D6 -2.48201 0.00037 0.00000 0.01041 0.01041 -2.47160 D7 1.73855 -0.00112 0.00000 0.00523 0.00523 1.74378 D8 -2.48201 0.00037 0.00000 0.01041 0.01041 -2.47160 D9 -0.38880 0.00038 0.00000 0.01046 0.01046 -0.37834 Item Value Threshold Converged? Maximum Force 0.000132 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.008268 0.001800 NO RMS Displacement 0.003621 0.001200 NO Predicted change in Energy=-3.476758D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.501533 -0.951316 1.269512 2 6 0 0.004580 -0.001788 1.084786 3 6 0 1.433773 0.001789 1.656083 4 1 0 1.673097 0.951315 2.138786 5 1 0 -0.610569 0.768701 1.555311 6 1 0 -0.009208 0.187327 0.010131 7 1 0 1.555075 -0.768698 2.420994 8 1 0 2.184546 -0.187327 0.887049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091731 0.000000 3 C 2.191633 1.539151 0.000000 4 H 3.017393 2.191637 1.091731 0.000000 5 H 1.747006 1.092454 2.185782 2.364090 0.000000 6 H 1.767748 1.091256 2.196765 2.818688 1.757047 7 H 2.364085 2.185781 1.092453 1.747002 2.793389 8 H 2.818684 2.196766 1.091255 1.767747 3.028735 6 7 8 6 H 0.000000 7 H 3.028734 0.000000 8 H 2.392051 1.757047 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.1879418 19.7280713 19.6874718 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0843842592 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.70D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000598 0.000413 0.001496 Rot= 1.000000 -0.000035 -0.000000 0.000086 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8551167164 A.U. after 6 cycles NFock= 6 Conv=0.48D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001006510 -0.001024182 -0.002505116 2 6 -0.001008909 0.001563510 0.002504546 3 6 -0.000995546 -0.001563507 0.002509928 4 1 0.000997714 0.001024256 -0.002508809 5 1 0.000001111 0.000000426 0.000000759 6 1 0.000000934 -0.000001447 -0.000000400 7 1 -0.000001408 -0.000000300 -0.000000049 8 1 -0.000000406 0.000001244 -0.000000859 ------------------------------------------------------------------- Cartesian Forces: Max 0.002509928 RMS 0.001227241 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002283724 RMS 0.000671894 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 444 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.48D-06 DEPred=-3.48D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.44D-02 DXNew= 5.0454D-01 7.3086D-02 Trust test= 1.00D+00 RLast= 2.44D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01159 0.05214 0.05313 0.05399 0.15969 Eigenvalues --- 0.16000 0.16000 0.16000 0.16066 0.16552 Eigenvalues --- 0.28280 0.34632 0.34636 0.34636 0.34636 Eigenvalues --- 0.34640 0.354891000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.15946556D-02 Quartic linear search produced a step of 0.00143. Iteration 1 RMS(Cart)= 0.00001328 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06307 0.00000 -0.00000 0.00000 0.00000 2.06307 R2 2.90857 -0.00000 0.00000 -0.00000 -0.00000 2.90857 R3 2.06444 0.00000 -0.00000 -0.00000 -0.00000 2.06444 R4 2.06217 0.00000 -0.00000 0.00000 0.00000 2.06217 R5 2.06307 0.00000 -0.00000 0.00000 0.00000 2.06307 R6 2.06444 0.00000 -0.00000 -0.00000 -0.00000 2.06444 R7 2.06217 0.00000 -0.00000 0.00000 0.00000 2.06217 A1 1.94947 -0.00001 0.00000 -0.00003 -0.00003 1.94944 A2 1.85407 0.00078 0.00000 0.00001 0.00001 1.85408 A3 1.88757 -0.00074 -0.00000 0.00001 0.00000 1.88757 A4 1.94052 0.00041 0.00000 -0.00001 -0.00000 1.94051 A5 1.95720 -0.00041 -0.00000 0.00000 -0.00000 1.95720 A6 1.87006 0.00001 -0.00000 0.00002 0.00002 1.87007 A7 1.94947 -0.00001 0.00000 -0.00003 -0.00003 1.94945 A8 1.94052 0.00041 0.00000 -0.00001 -0.00000 1.94051 A9 1.95720 -0.00041 -0.00000 0.00000 -0.00000 1.95720 A10 1.85406 0.00078 0.00000 0.00001 0.00001 1.85408 A11 1.88757 -0.00074 -0.00000 0.00001 0.00000 1.88757 A12 1.87006 0.00001 -0.00000 0.00002 0.00002 1.87007 D1 -2.41728 -0.00228 0.00000 0.00000 0.00000 -2.41728 D2 -0.34948 -0.00104 0.00001 -0.00001 -0.00000 -0.34948 D3 1.74378 -0.00103 0.00001 0.00001 0.00002 1.74380 D4 -0.34948 -0.00104 0.00001 -0.00001 -0.00000 -0.34948 D5 1.71833 0.00021 0.00001 -0.00002 -0.00000 1.71832 D6 -2.47160 0.00022 0.00001 0.00000 0.00002 -2.47158 D7 1.74378 -0.00103 0.00001 0.00001 0.00002 1.74380 D8 -2.47160 0.00022 0.00001 0.00000 0.00002 -2.47158 D9 -0.37834 0.00023 0.00001 0.00002 0.00004 -0.37830 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000034 0.001800 YES RMS Displacement 0.000013 0.001200 YES Predicted change in Energy=-6.807099D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0917 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5392 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0925 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0913 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0917 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0925 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0913 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.6962 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.2303 -DE/DX = 0.0008 ! ! A3 A(1,2,6) 108.1497 -DE/DX = -0.0007 ! ! A4 A(3,2,5) 111.1834 -DE/DX = 0.0004 ! ! A5 A(3,2,6) 112.1393 -DE/DX = -0.0004 ! ! A6 A(5,2,6) 107.1463 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.6965 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.1834 -DE/DX = 0.0004 ! ! A9 A(2,3,8) 112.1393 -DE/DX = -0.0004 ! ! A10 A(4,3,7) 106.23 -DE/DX = 0.0008 ! ! A11 A(4,3,8) 108.1496 -DE/DX = -0.0007 ! ! A12 A(7,3,8) 107.1464 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -138.5002 -DE/DX = -0.0023 ! ! D2 D(1,2,3,7) -20.0238 -DE/DX = -0.001 ! ! D3 D(1,2,3,8) 99.9113 -DE/DX = -0.001 ! ! D4 D(5,2,3,4) -20.0236 -DE/DX = -0.001 ! ! D5 D(5,2,3,7) 98.4528 -DE/DX = 0.0002 ! ! D6 D(5,2,3,8) -141.6121 -DE/DX = 0.0002 ! ! D7 D(6,2,3,4) 99.9114 -DE/DX = -0.001 ! ! D8 D(6,2,3,7) -141.6122 -DE/DX = 0.0002 ! ! D9 D(6,2,3,8) -21.677 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00083822 RMS(Int)= 0.00126441 Iteration 2 RMS(Cart)= 0.00000109 RMS(Int)= 0.00126441 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126441 Iteration 1 RMS(Cart)= 0.00049216 RMS(Int)= 0.00074252 Iteration 2 RMS(Cart)= 0.00028906 RMS(Int)= 0.00082762 Iteration 3 RMS(Cart)= 0.00016978 RMS(Int)= 0.00094235 Iteration 4 RMS(Cart)= 0.00009972 RMS(Int)= 0.00102484 Iteration 5 RMS(Cart)= 0.00005857 RMS(Int)= 0.00107724 Iteration 6 RMS(Cart)= 0.00003440 RMS(Int)= 0.00110917 Iteration 7 RMS(Cart)= 0.00002021 RMS(Int)= 0.00112829 Iteration 8 RMS(Cart)= 0.00001187 RMS(Int)= 0.00113964 Iteration 9 RMS(Cart)= 0.00000697 RMS(Int)= 0.00114634 Iteration 10 RMS(Cart)= 0.00000410 RMS(Int)= 0.00115029 Iteration 11 RMS(Cart)= 0.00000241 RMS(Int)= 0.00115262 Iteration 12 RMS(Cart)= 0.00000141 RMS(Int)= 0.00115399 Iteration 13 RMS(Cart)= 0.00000083 RMS(Int)= 0.00115479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.502085 -0.950374 1.272249 2 6 0 0.005096 -0.002207 1.083498 3 6 0 1.434287 0.002208 1.654794 4 1 0 1.671611 0.950372 2.141149 5 1 0 -0.609218 0.768278 1.555119 6 1 0 -0.010509 0.186983 0.008880 7 1 0 1.554229 -0.768275 2.419924 8 1 0 2.186351 -0.186983 0.887040 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091732 0.000000 3 C 2.191640 1.539150 0.000000 4 H 3.015422 2.191643 1.091733 0.000000 5 H 1.745066 1.092454 2.184653 2.361942 0.000000 6 H 1.769555 1.091256 2.197864 2.821145 1.757046 7 H 2.361936 2.184652 1.092453 1.745063 2.790947 8 H 2.821141 2.197865 1.091256 1.769555 3.028871 6 7 8 6 H 0.000000 7 H 3.028870 0.000000 8 H 2.395247 1.757047 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.1896959 19.7320581 19.6836206 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0845460950 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.70D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000541 -0.000389 -0.001353 Rot= 1.000000 0.000032 0.000000 -0.000081 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8550653195 A.U. after 6 cycles NFock= 6 Conv=0.30D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001117493 -0.001147144 -0.002794600 2 6 -0.001164840 0.001784706 0.002855171 3 6 -0.001124274 -0.001784727 0.002871434 4 1 0.001116842 0.001147209 -0.002795012 5 1 0.000002376 0.000164939 -0.000107380 6 1 0.000014007 -0.000168325 0.000034342 7 1 0.000072189 -0.000164790 -0.000079255 8 1 -0.000033794 0.000168133 0.000015300 ------------------------------------------------------------------- Cartesian Forces: Max 0.002871434 RMS 0.001388572 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002578183 RMS 0.000760901 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 445 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01159 0.05197 0.05313 0.05415 0.15969 Eigenvalues --- 0.16000 0.16000 0.16000 0.16066 0.16552 Eigenvalues --- 0.28280 0.34632 0.34636 0.34636 0.34636 Eigenvalues --- 0.34640 0.354891000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.01667273D-06 EMin= 1.15923631D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00363439 RMS(Int)= 0.00001061 Iteration 2 RMS(Cart)= 0.00000974 RMS(Int)= 0.00000211 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000211 Iteration 1 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000075 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06308 -0.00001 0.00000 -0.00003 -0.00003 2.06305 R2 2.90857 0.00003 0.00000 0.00032 0.00032 2.90890 R3 2.06444 0.00007 0.00000 -0.00005 -0.00005 2.06439 R4 2.06218 -0.00006 0.00000 -0.00001 -0.00001 2.06216 R5 2.06308 -0.00001 0.00000 -0.00003 -0.00003 2.06305 R6 2.06444 0.00007 0.00000 -0.00005 -0.00005 2.06439 R7 2.06217 -0.00006 0.00000 -0.00001 -0.00001 2.06216 A1 1.94948 -0.00000 0.00000 0.00007 0.00006 1.94954 A2 1.85111 0.00091 0.00000 0.00315 0.00314 1.85425 A3 1.89039 -0.00086 0.00000 -0.00318 -0.00318 1.88721 A4 1.93895 0.00050 0.00000 0.00182 0.00182 1.94076 A5 1.95875 -0.00049 0.00000 -0.00162 -0.00162 1.95713 A6 1.87005 -0.00001 0.00000 -0.00008 -0.00008 1.86997 A7 1.94948 -0.00000 0.00000 0.00007 0.00006 1.94954 A8 1.93894 0.00050 0.00000 0.00182 0.00182 1.94076 A9 1.95875 -0.00049 0.00000 -0.00162 -0.00162 1.95714 A10 1.85111 0.00091 0.00000 0.00315 0.00314 1.85425 A11 1.89039 -0.00086 0.00000 -0.00318 -0.00318 1.88721 A12 1.87006 -0.00001 0.00000 -0.00008 -0.00008 1.86997 D1 -2.40856 -0.00258 0.00000 0.00000 0.00000 -2.40856 D2 -0.34551 -0.00111 0.00000 0.00520 0.00520 -0.34031 D3 1.74772 -0.00110 0.00000 0.00525 0.00525 1.75297 D4 -0.34551 -0.00111 0.00000 0.00520 0.00520 -0.34031 D5 1.71754 0.00036 0.00000 0.01040 0.01040 1.72794 D6 -2.47242 0.00037 0.00000 0.01045 0.01045 -2.46196 D7 1.74772 -0.00110 0.00000 0.00525 0.00525 1.75297 D8 -2.47242 0.00037 0.00000 0.01045 0.01045 -2.46197 D9 -0.37919 0.00038 0.00000 0.01051 0.01050 -0.36868 Item Value Threshold Converged? Maximum Force 0.000132 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.008300 0.001800 NO RMS Displacement 0.003634 0.001200 NO Predicted change in Energy=-3.496628D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.503302 -0.949649 1.273404 2 6 0 0.004445 -0.001754 1.084894 3 6 0 1.433796 0.001755 1.656254 4 1 0 1.671696 0.949648 2.142825 5 1 0 -0.609496 0.771849 1.551815 6 1 0 -0.008917 0.182591 0.009410 7 1 0 1.556707 -0.771846 2.417722 8 1 0 2.184832 -0.182591 0.886327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091718 0.000000 3 C 2.191824 1.539321 0.000000 4 H 3.015599 2.191828 1.091718 0.000000 5 H 1.747096 1.092429 2.186092 2.363206 0.000000 6 H 1.767503 1.091250 2.196866 2.822109 1.756967 7 H 2.363201 2.186091 1.092429 1.747093 2.797361 8 H 2.822105 2.196866 1.091250 1.767502 3.026897 6 7 8 6 H 0.000000 7 H 3.026896 0.000000 8 H 2.390581 1.756968 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.1953821 19.7239653 19.6835967 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0824290848 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.70D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000599 0.000421 0.001499 Rot= 1.000000 -0.000035 0.000000 0.000088 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8550688235 A.U. after 6 cycles NFock= 6 Conv=0.48D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000988589 -0.001019226 -0.002460539 2 6 -0.000990894 0.001555891 0.002459985 3 6 -0.000977884 -0.001555887 0.002465237 4 1 0.000979950 0.001019294 -0.002464130 5 1 0.000001106 0.000000429 0.000000751 6 1 0.000000932 -0.000001425 -0.000000405 7 1 -0.000001408 -0.000000317 -0.000000053 8 1 -0.000000393 0.000001242 -0.000000845 ------------------------------------------------------------------- Cartesian Forces: Max 0.002465237 RMS 0.001208481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002246830 RMS 0.000661023 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 445 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.50D-06 DEPred=-3.50D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.45D-02 DXNew= 5.0454D-01 7.3383D-02 Trust test= 1.00D+00 RLast= 2.45D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01157 0.05215 0.05312 0.05397 0.15969 Eigenvalues --- 0.16000 0.16000 0.16000 0.16066 0.16553 Eigenvalues --- 0.28280 0.34632 0.34636 0.34636 0.34636 Eigenvalues --- 0.34640 0.354901000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.15666000D-02 Quartic linear search produced a step of 0.00142. Iteration 1 RMS(Cart)= 0.00001319 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06305 0.00000 -0.00000 0.00000 0.00000 2.06305 R2 2.90890 -0.00000 0.00000 -0.00000 -0.00000 2.90889 R3 2.06439 0.00000 -0.00000 -0.00000 -0.00000 2.06439 R4 2.06216 0.00000 -0.00000 0.00000 0.00000 2.06216 R5 2.06305 0.00000 -0.00000 0.00000 0.00000 2.06305 R6 2.06439 0.00000 -0.00000 -0.00000 -0.00000 2.06439 R7 2.06216 0.00000 -0.00000 0.00000 0.00000 2.06216 A1 1.94954 -0.00001 0.00000 -0.00002 -0.00002 1.94951 A2 1.85425 0.00077 0.00000 0.00001 0.00001 1.85427 A3 1.88721 -0.00073 -0.00000 0.00001 0.00000 1.88721 A4 1.94076 0.00040 0.00000 -0.00001 -0.00000 1.94076 A5 1.95713 -0.00040 -0.00000 0.00000 -0.00000 1.95713 A6 1.86997 0.00001 -0.00000 0.00002 0.00002 1.86999 A7 1.94954 -0.00001 0.00000 -0.00002 -0.00002 1.94952 A8 1.94076 0.00040 0.00000 -0.00001 -0.00000 1.94076 A9 1.95714 -0.00040 -0.00000 0.00000 -0.00000 1.95713 A10 1.85425 0.00077 0.00000 0.00001 0.00001 1.85426 A11 1.88721 -0.00073 -0.00000 0.00001 0.00000 1.88721 A12 1.86997 0.00001 -0.00000 0.00002 0.00002 1.86999 D1 -2.40856 -0.00225 0.00000 0.00000 0.00000 -2.40856 D2 -0.34031 -0.00102 0.00001 -0.00001 0.00000 -0.34031 D3 1.75297 -0.00101 0.00001 0.00001 0.00002 1.75299 D4 -0.34031 -0.00102 0.00001 -0.00001 0.00000 -0.34031 D5 1.72794 0.00020 0.00001 -0.00002 -0.00000 1.72794 D6 -2.46196 0.00022 0.00001 0.00000 0.00002 -2.46195 D7 1.75297 -0.00101 0.00001 0.00001 0.00002 1.75299 D8 -2.46197 0.00022 0.00001 0.00000 0.00002 -2.46195 D9 -0.36868 0.00023 0.00001 0.00002 0.00004 -0.36865 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000034 0.001800 YES RMS Displacement 0.000013 0.001200 YES Predicted change in Energy=-6.690121D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0917 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5393 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0924 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0913 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0917 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0924 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0912 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.7003 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.2408 -DE/DX = 0.0008 ! ! A3 A(1,2,6) 108.1291 -DE/DX = -0.0007 ! ! A4 A(3,2,5) 111.1976 -DE/DX = 0.0004 ! ! A5 A(3,2,6) 112.1355 -DE/DX = -0.0004 ! ! A6 A(5,2,6) 107.1414 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.7005 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.1976 -DE/DX = 0.0004 ! ! A9 A(2,3,8) 112.1356 -DE/DX = -0.0004 ! ! A10 A(4,3,7) 106.2405 -DE/DX = 0.0008 ! ! A11 A(4,3,8) 108.129 -DE/DX = -0.0007 ! ! A12 A(7,3,8) 107.1415 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -138.0002 -DE/DX = -0.0022 ! ! D2 D(1,2,3,7) -19.4984 -DE/DX = -0.001 ! ! D3 D(1,2,3,8) 100.4378 -DE/DX = -0.001 ! ! D4 D(5,2,3,4) -19.4982 -DE/DX = -0.001 ! ! D5 D(5,2,3,7) 99.0036 -DE/DX = 0.0002 ! ! D6 D(5,2,3,8) -141.0602 -DE/DX = 0.0002 ! ! D7 D(6,2,3,4) 100.4379 -DE/DX = -0.001 ! ! D8 D(6,2,3,7) -141.0603 -DE/DX = 0.0002 ! ! D9 D(6,2,3,8) -21.1241 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00083773 RMS(Int)= 0.00126439 Iteration 2 RMS(Cart)= 0.00000109 RMS(Int)= 0.00126439 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126439 Iteration 1 RMS(Cart)= 0.00049185 RMS(Int)= 0.00074248 Iteration 2 RMS(Cart)= 0.00028887 RMS(Int)= 0.00082758 Iteration 3 RMS(Cart)= 0.00016966 RMS(Int)= 0.00094230 Iteration 4 RMS(Cart)= 0.00009965 RMS(Int)= 0.00102478 Iteration 5 RMS(Cart)= 0.00005853 RMS(Int)= 0.00107717 Iteration 6 RMS(Cart)= 0.00003438 RMS(Int)= 0.00110910 Iteration 7 RMS(Cart)= 0.00002019 RMS(Int)= 0.00112821 Iteration 8 RMS(Cart)= 0.00001186 RMS(Int)= 0.00113955 Iteration 9 RMS(Cart)= 0.00000697 RMS(Int)= 0.00114626 Iteration 10 RMS(Cart)= 0.00000409 RMS(Int)= 0.00115021 Iteration 11 RMS(Cart)= 0.00000240 RMS(Int)= 0.00115253 Iteration 12 RMS(Cart)= 0.00000141 RMS(Int)= 0.00115390 Iteration 13 RMS(Cart)= 0.00000083 RMS(Int)= 0.00115470 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.503847 -0.948696 1.276138 2 6 0 0.004961 -0.002178 1.083608 3 6 0 1.434309 0.002178 1.654967 4 1 0 1.670206 0.948695 2.145181 5 1 0 -0.608152 0.771422 1.551622 6 1 0 -0.010218 0.182242 0.008161 7 1 0 1.555867 -0.771419 2.416656 8 1 0 2.186636 -0.182243 0.886318 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091719 0.000000 3 C 2.191831 1.539320 0.000000 4 H 3.013608 2.191834 1.091719 0.000000 5 H 1.745158 1.092429 2.184963 2.361070 0.000000 6 H 1.769311 1.091251 2.197965 2.824558 1.756967 7 H 2.361065 2.184962 1.092429 1.745154 2.794927 8 H 2.824555 2.197965 1.091250 1.769310 3.027036 6 7 8 6 H 0.000000 7 H 3.027035 0.000000 8 H 2.393778 1.756967 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.1970986 19.7279902 19.6797112 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0825894444 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.70D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000540 -0.000393 -0.001351 Rot= 1.000000 0.000033 0.000000 -0.000082 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8550182087 A.U. after 6 cycles NFock= 6 Conv=0.30D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001099594 -0.001143332 -0.002749304 2 6 -0.001146537 0.001780285 0.002810345 3 6 -0.001106636 -0.001780307 0.002826354 4 1 0.001098568 0.001143390 -0.002749827 5 1 0.000002481 0.000164562 -0.000108410 6 1 0.000013997 -0.000168338 0.000035070 7 1 0.000072814 -0.000164426 -0.000080077 8 1 -0.000034281 0.000168164 0.000015849 ------------------------------------------------------------------- Cartesian Forces: Max 0.002826354 RMS 0.001370100 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002541349 RMS 0.000750088 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 446 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01156 0.05198 0.05312 0.05413 0.15969 Eigenvalues --- 0.16000 0.16000 0.16000 0.16066 0.16553 Eigenvalues --- 0.28280 0.34632 0.34636 0.34636 0.34636 Eigenvalues --- 0.34640 0.354901000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.05567946D-06 EMin= 1.15643259D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00364757 RMS(Int)= 0.00001069 Iteration 2 RMS(Cart)= 0.00000982 RMS(Int)= 0.00000213 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000213 Iteration 1 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000075 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06305 -0.00001 0.00000 -0.00003 -0.00003 2.06302 R2 2.90889 0.00003 0.00000 0.00032 0.00032 2.90921 R3 2.06439 0.00007 0.00000 -0.00005 -0.00005 2.06434 R4 2.06216 -0.00006 0.00000 -0.00001 -0.00001 2.06215 R5 2.06305 -0.00001 0.00000 -0.00003 -0.00003 2.06302 R6 2.06439 0.00007 0.00000 -0.00005 -0.00005 2.06434 R7 2.06216 -0.00006 0.00000 -0.00001 -0.00001 2.06215 A1 1.94955 -0.00000 0.00000 0.00006 0.00006 1.94961 A2 1.85130 0.00090 0.00000 0.00316 0.00315 1.85445 A3 1.89003 -0.00085 0.00000 -0.00319 -0.00320 1.88684 A4 1.93919 0.00049 0.00000 0.00183 0.00182 1.94102 A5 1.95869 -0.00048 0.00000 -0.00163 -0.00163 1.95706 A6 1.86997 -0.00001 0.00000 -0.00008 -0.00008 1.86989 A7 1.94955 -0.00000 0.00000 0.00006 0.00006 1.94961 A8 1.93919 0.00049 0.00000 0.00183 0.00182 1.94102 A9 1.95869 -0.00048 0.00000 -0.00163 -0.00163 1.95706 A10 1.85129 0.00090 0.00000 0.00316 0.00315 1.85445 A11 1.89003 -0.00085 0.00000 -0.00319 -0.00320 1.88683 A12 1.86997 -0.00001 0.00000 -0.00008 -0.00008 1.86989 D1 -2.39983 -0.00254 0.00000 0.00000 0.00000 -2.39983 D2 -0.33634 -0.00109 0.00000 0.00522 0.00522 -0.33112 D3 1.75691 -0.00108 0.00000 0.00528 0.00527 1.76218 D4 -0.33634 -0.00109 0.00000 0.00522 0.00522 -0.33112 D5 1.72715 0.00036 0.00000 0.01044 0.01044 1.73759 D6 -2.46279 0.00037 0.00000 0.01050 0.01049 -2.45229 D7 1.75691 -0.00108 0.00000 0.00528 0.00527 1.76218 D8 -2.46279 0.00037 0.00000 0.01049 0.01049 -2.45229 D9 -0.36954 0.00037 0.00000 0.01055 0.01055 -0.35899 Item Value Threshold Converged? Maximum Force 0.000133 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.008332 0.001800 NO RMS Displacement 0.003647 0.001200 NO Predicted change in Energy=-3.516347D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.505071 -0.947961 1.277295 2 6 0 0.004309 -0.001717 1.085007 3 6 0 1.433816 0.001718 1.656429 4 1 0 1.670295 0.947959 2.146864 5 1 0 -0.608414 0.774994 1.548295 6 1 0 -0.008627 0.177833 0.008713 7 1 0 1.558350 -0.774992 2.414427 8 1 0 2.185103 -0.177833 0.885621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091705 0.000000 3 C 2.192012 1.539489 0.000000 4 H 3.013782 2.192016 1.091705 0.000000 5 H 1.747196 1.092404 2.186402 2.362354 0.000000 6 H 1.767250 1.091245 2.196960 2.825520 1.756889 7 H 2.362349 2.186401 1.092404 1.747192 2.801340 8 H 2.825517 2.196960 1.091245 1.767249 3.025022 6 7 8 6 H 0.000000 7 H 3.025021 0.000000 8 H 2.389126 1.756890 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.2027069 19.7198917 19.6798026 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0805010027 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.70D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000601 0.000428 0.001502 Rot= 1.000000 -0.000036 0.000000 0.000089 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8550217323 A.U. after 6 cycles NFock= 6 Conv=0.48D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000969908 -0.001013044 -0.002414081 2 6 -0.000972114 0.001546397 0.002413546 3 6 -0.000959481 -0.001546392 0.002418657 4 1 0.000961442 0.001013105 -0.002417566 5 1 0.000001101 0.000000431 0.000000743 6 1 0.000000929 -0.000001402 -0.000000409 7 1 -0.000001406 -0.000000334 -0.000000058 8 1 -0.000000379 0.000001239 -0.000000832 ------------------------------------------------------------------- Cartesian Forces: Max 0.002418657 RMS 0.001188724 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002208131 RMS 0.000649622 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 446 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.52D-06 DEPred=-3.52D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.46D-02 DXNew= 5.0454D-01 7.3677D-02 Trust test= 1.00D+00 RLast= 2.46D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01154 0.05216 0.05311 0.05394 0.15969 Eigenvalues --- 0.16000 0.16000 0.16000 0.16067 0.16554 Eigenvalues --- 0.28281 0.34632 0.34636 0.34636 0.34636 Eigenvalues --- 0.34641 0.354921000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.15391365D-02 Quartic linear search produced a step of 0.00142. Iteration 1 RMS(Cart)= 0.00001309 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06302 0.00000 -0.00000 0.00000 0.00000 2.06302 R2 2.90921 -0.00000 0.00000 -0.00000 -0.00000 2.90921 R3 2.06434 0.00000 -0.00000 -0.00000 -0.00000 2.06434 R4 2.06215 0.00000 -0.00000 0.00000 0.00000 2.06216 R5 2.06302 0.00000 -0.00000 0.00000 0.00000 2.06302 R6 2.06434 0.00000 -0.00000 -0.00000 -0.00000 2.06434 R7 2.06215 0.00000 -0.00000 0.00000 0.00000 2.06216 A1 1.94961 -0.00001 0.00000 -0.00002 -0.00002 1.94958 A2 1.85445 0.00075 0.00000 0.00001 0.00001 1.85446 A3 1.88684 -0.00071 -0.00000 0.00000 0.00000 1.88684 A4 1.94102 0.00040 0.00000 -0.00001 -0.00000 1.94101 A5 1.95706 -0.00039 -0.00000 0.00000 -0.00000 1.95706 A6 1.86989 0.00001 -0.00000 0.00002 0.00002 1.86990 A7 1.94961 -0.00001 0.00000 -0.00002 -0.00002 1.94959 A8 1.94102 0.00040 0.00000 -0.00001 -0.00000 1.94101 A9 1.95706 -0.00039 -0.00000 0.00000 -0.00000 1.95706 A10 1.85445 0.00075 0.00000 0.00001 0.00001 1.85446 A11 1.88683 -0.00071 -0.00000 0.00000 0.00000 1.88684 A12 1.86989 0.00001 -0.00000 0.00002 0.00002 1.86991 D1 -2.39983 -0.00221 0.00000 0.00000 0.00000 -2.39983 D2 -0.33112 -0.00100 0.00001 -0.00001 0.00000 -0.33112 D3 1.76218 -0.00099 0.00001 0.00001 0.00002 1.76220 D4 -0.33112 -0.00100 0.00001 -0.00001 0.00000 -0.33112 D5 1.73759 0.00020 0.00001 -0.00002 -0.00000 1.73759 D6 -2.45229 0.00021 0.00001 0.00000 0.00002 -2.45227 D7 1.76218 -0.00099 0.00001 0.00001 0.00002 1.76220 D8 -2.45229 0.00021 0.00001 0.00000 0.00002 -2.45228 D9 -0.35899 0.00023 0.00001 0.00002 0.00004 -0.35895 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000034 0.001800 YES RMS Displacement 0.000013 0.001200 YES Predicted change in Energy=-6.568108D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0917 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5395 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0924 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0912 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0917 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0924 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0912 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.7042 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.2522 -DE/DX = 0.0008 ! ! A3 A(1,2,6) 108.1078 -DE/DX = -0.0007 ! ! A4 A(3,2,5) 111.2121 -DE/DX = 0.0004 ! ! A5 A(3,2,6) 112.1314 -DE/DX = -0.0004 ! ! A6 A(5,2,6) 107.1367 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.7045 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.2121 -DE/DX = 0.0004 ! ! A9 A(2,3,8) 112.1315 -DE/DX = -0.0004 ! ! A10 A(4,3,7) 106.2519 -DE/DX = 0.0008 ! ! A11 A(4,3,8) 108.1077 -DE/DX = -0.0007 ! ! A12 A(7,3,8) 107.1368 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -137.5002 -DE/DX = -0.0022 ! ! D2 D(1,2,3,7) -18.9719 -DE/DX = -0.001 ! ! D3 D(1,2,3,8) 100.9655 -DE/DX = -0.001 ! ! D4 D(5,2,3,4) -18.9716 -DE/DX = -0.001 ! ! D5 D(5,2,3,7) 99.5567 -DE/DX = 0.0002 ! ! D6 D(5,2,3,8) -140.5059 -DE/DX = 0.0002 ! ! D7 D(6,2,3,4) 100.9657 -DE/DX = -0.001 ! ! D8 D(6,2,3,7) -140.506 -DE/DX = 0.0002 ! ! D9 D(6,2,3,8) -20.5686 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00083723 RMS(Int)= 0.00126436 Iteration 2 RMS(Cart)= 0.00000109 RMS(Int)= 0.00126436 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126436 Iteration 1 RMS(Cart)= 0.00049154 RMS(Int)= 0.00074244 Iteration 2 RMS(Cart)= 0.00028868 RMS(Int)= 0.00082754 Iteration 3 RMS(Cart)= 0.00016954 RMS(Int)= 0.00094225 Iteration 4 RMS(Cart)= 0.00009958 RMS(Int)= 0.00102472 Iteration 5 RMS(Cart)= 0.00005848 RMS(Int)= 0.00107711 Iteration 6 RMS(Cart)= 0.00003435 RMS(Int)= 0.00110902 Iteration 7 RMS(Cart)= 0.00002017 RMS(Int)= 0.00112813 Iteration 8 RMS(Cart)= 0.00001185 RMS(Int)= 0.00113947 Iteration 9 RMS(Cart)= 0.00000696 RMS(Int)= 0.00114617 Iteration 10 RMS(Cart)= 0.00000409 RMS(Int)= 0.00115012 Iteration 11 RMS(Cart)= 0.00000240 RMS(Int)= 0.00115244 Iteration 12 RMS(Cart)= 0.00000141 RMS(Int)= 0.00115381 Iteration 13 RMS(Cart)= 0.00000083 RMS(Int)= 0.00115461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.505609 -0.946998 1.280027 2 6 0 0.004825 -0.002146 1.083724 3 6 0 1.434328 0.002147 1.655144 4 1 0 1.668802 0.946996 2.149213 5 1 0 -0.607077 0.774563 1.548102 6 1 0 -0.009927 0.177481 0.007464 7 1 0 1.557515 -0.774560 2.413365 8 1 0 2.186905 -0.177481 0.885613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091706 0.000000 3 C 2.192018 1.539487 0.000000 4 H 3.011771 2.192022 1.091706 0.000000 5 H 1.745259 1.092404 2.185273 2.360232 0.000000 6 H 1.769059 1.091246 2.198059 2.827963 1.756889 7 H 2.360227 2.185272 1.092404 1.745255 2.798914 8 H 2.827959 2.198059 1.091246 1.769058 3.025164 6 7 8 6 H 0.000000 7 H 3.025163 0.000000 8 H 2.392324 1.756890 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.2043849 19.7239543 19.6758831 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0806597776 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.70D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000539 -0.000398 -0.001348 Rot= 1.000000 0.000033 0.000000 -0.000083 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8549719374 A.U. after 6 cycles NFock= 6 Conv=0.30D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001080943 -0.001138286 -0.002702123 2 6 -0.001127456 0.001774006 0.002763638 3 6 -0.001088265 -0.001774028 0.002779373 4 1 0.001079540 0.001138339 -0.002702759 5 1 0.000002586 0.000164174 -0.000109436 6 1 0.000013987 -0.000168350 0.000035803 7 1 0.000073436 -0.000164050 -0.000080895 8 1 -0.000034771 0.000168194 0.000016400 ------------------------------------------------------------------- Cartesian Forces: Max 0.002779373 RMS 0.001350640 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002502713 RMS 0.000738749 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 447 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01154 0.05199 0.05311 0.05410 0.15969 Eigenvalues --- 0.16000 0.16000 0.16000 0.16067 0.16554 Eigenvalues --- 0.28281 0.34632 0.34636 0.34636 0.34636 Eigenvalues --- 0.34641 0.354921000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.09432335D-06 EMin= 1.15368819D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00366054 RMS(Int)= 0.00001077 Iteration 2 RMS(Cart)= 0.00000989 RMS(Int)= 0.00000214 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000214 Iteration 1 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000075 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06303 -0.00001 0.00000 -0.00003 -0.00003 2.06300 R2 2.90921 0.00003 0.00000 0.00031 0.00031 2.90952 R3 2.06435 0.00007 0.00000 -0.00005 -0.00005 2.06430 R4 2.06216 -0.00006 0.00000 -0.00001 -0.00001 2.06215 R5 2.06303 -0.00001 0.00000 -0.00003 -0.00003 2.06300 R6 2.06434 0.00007 0.00000 -0.00005 -0.00005 2.06430 R7 2.06216 -0.00006 0.00000 -0.00001 -0.00001 2.06215 A1 1.94962 -0.00000 0.00000 0.00006 0.00006 1.94967 A2 1.85150 0.00088 0.00000 0.00317 0.00317 1.85466 A3 1.88966 -0.00084 0.00000 -0.00320 -0.00321 1.88645 A4 1.93945 0.00049 0.00000 0.00183 0.00183 1.94127 A5 1.95862 -0.00047 0.00000 -0.00163 -0.00163 1.95698 A6 1.86989 -0.00001 0.00000 -0.00008 -0.00008 1.86981 A7 1.94962 -0.00000 0.00000 0.00006 0.00006 1.94968 A8 1.93945 0.00049 0.00000 0.00183 0.00183 1.94127 A9 1.95862 -0.00047 0.00000 -0.00163 -0.00163 1.95698 A10 1.85149 0.00088 0.00000 0.00317 0.00317 1.85466 A11 1.88966 -0.00084 0.00000 -0.00320 -0.00321 1.88645 A12 1.86989 -0.00001 0.00000 -0.00008 -0.00008 1.86981 D1 -2.39111 -0.00250 0.00000 0.00000 0.00000 -2.39110 D2 -0.32715 -0.00107 0.00000 0.00524 0.00524 -0.32191 D3 1.76612 -0.00107 0.00000 0.00530 0.00530 1.77141 D4 -0.32715 -0.00107 0.00000 0.00524 0.00524 -0.32191 D5 1.73680 0.00036 0.00000 0.01048 0.01048 1.74729 D6 -2.45311 0.00036 0.00000 0.01054 0.01054 -2.44257 D7 1.76612 -0.00107 0.00000 0.00530 0.00530 1.77141 D8 -2.45311 0.00036 0.00000 0.01054 0.01054 -2.44258 D9 -0.35984 0.00037 0.00000 0.01059 0.01059 -0.34925 Item Value Threshold Converged? Maximum Force 0.000133 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.008364 0.001800 NO RMS Displacement 0.003660 0.001200 NO Predicted change in Energy=-3.535893D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.506840 -0.946251 1.281185 2 6 0 0.004173 -0.001678 1.085126 3 6 0 1.433833 0.001678 1.656610 4 1 0 1.668896 0.946250 2.150901 5 1 0 -0.607323 0.778136 1.544752 6 1 0 -0.008338 0.173055 0.008038 7 1 0 1.560002 -0.778133 2.411107 8 1 0 2.185358 -0.173055 0.884933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091692 0.000000 3 C 2.192197 1.539654 0.000000 4 H 3.011941 2.192201 1.091693 0.000000 5 H 1.747305 1.092379 2.186714 2.361535 0.000000 6 H 1.766990 1.091241 2.197047 2.828922 1.756814 7 H 2.361530 2.186713 1.092379 1.747301 2.805324 8 H 2.828919 2.197048 1.091241 1.766989 3.023110 6 7 8 6 H 0.000000 7 H 3.023109 0.000000 8 H 2.387685 1.756814 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.2099101 19.7158537 19.6760935 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0786018271 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.70D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000602 0.000435 0.001506 Rot= 1.000000 -0.000036 0.000000 0.000091 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8549754805 A.U. after 6 cycles NFock= 6 Conv=0.48D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000950480 -0.001005617 -0.002365775 2 6 -0.000952583 0.001534999 0.002365263 3 6 -0.000940351 -0.001534994 0.002370223 4 1 0.000942201 0.001005671 -0.002369150 5 1 0.000001094 0.000000434 0.000000734 6 1 0.000000925 -0.000001378 -0.000000414 7 1 -0.000001403 -0.000000350 -0.000000064 8 1 -0.000000364 0.000001234 -0.000000818 ------------------------------------------------------------------- Cartesian Forces: Max 0.002370223 RMS 0.001167977 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002167647 RMS 0.000637697 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 447 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.54D-06 DEPred=-3.54D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.47D-02 DXNew= 5.0454D-01 7.3967D-02 Trust test= 1.00D+00 RLast= 2.47D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01151 0.05217 0.05310 0.05391 0.15969 Eigenvalues --- 0.16000 0.16000 0.16000 0.16067 0.16555 Eigenvalues --- 0.28282 0.34632 0.34636 0.34636 0.34636 Eigenvalues --- 0.34641 0.354931000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.15122921D-02 Quartic linear search produced a step of 0.00142. Iteration 1 RMS(Cart)= 0.00001298 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06300 0.00000 -0.00000 0.00000 0.00000 2.06300 R2 2.90952 -0.00000 0.00000 -0.00000 -0.00000 2.90952 R3 2.06430 0.00000 -0.00000 -0.00000 -0.00000 2.06430 R4 2.06215 0.00000 -0.00000 0.00000 0.00000 2.06215 R5 2.06300 0.00000 -0.00000 0.00000 0.00000 2.06300 R6 2.06430 0.00000 -0.00000 0.00000 -0.00000 2.06430 R7 2.06215 0.00000 -0.00000 0.00000 0.00000 2.06215 A1 1.94967 -0.00001 0.00000 -0.00002 -0.00002 1.94965 A2 1.85466 0.00074 0.00000 0.00001 0.00001 1.85468 A3 1.88645 -0.00070 -0.00000 0.00000 0.00000 1.88645 A4 1.94127 0.00039 0.00000 -0.00001 -0.00000 1.94127 A5 1.95698 -0.00039 -0.00000 0.00000 -0.00000 1.95698 A6 1.86981 0.00001 -0.00000 0.00002 0.00002 1.86982 A7 1.94968 -0.00001 0.00000 -0.00002 -0.00002 1.94965 A8 1.94127 0.00039 0.00000 -0.00001 -0.00000 1.94127 A9 1.95698 -0.00039 -0.00000 0.00000 -0.00000 1.95698 A10 1.85466 0.00074 0.00000 0.00001 0.00001 1.85467 A11 1.88645 -0.00070 -0.00000 0.00000 0.00000 1.88645 A12 1.86981 0.00001 -0.00000 0.00002 0.00002 1.86983 D1 -2.39110 -0.00217 0.00000 0.00000 0.00000 -2.39110 D2 -0.32191 -0.00099 0.00001 -0.00001 0.00000 -0.32191 D3 1.77141 -0.00097 0.00001 0.00001 0.00002 1.77143 D4 -0.32191 -0.00099 0.00001 -0.00001 0.00000 -0.32191 D5 1.74729 0.00020 0.00001 -0.00001 -0.00000 1.74729 D6 -2.44257 0.00021 0.00001 0.00000 0.00002 -2.44256 D7 1.77141 -0.00097 0.00001 0.00001 0.00002 1.77143 D8 -2.44258 0.00021 0.00001 0.00000 0.00002 -2.44256 D9 -0.34925 0.00022 0.00002 0.00002 0.00004 -0.34922 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000033 0.001800 YES RMS Displacement 0.000013 0.001200 YES Predicted change in Energy=-6.441139D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0917 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5397 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0924 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0912 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0917 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0924 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0912 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.7081 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.2644 -DE/DX = 0.0007 ! ! A3 A(1,2,6) 108.0858 -DE/DX = -0.0007 ! ! A4 A(3,2,5) 111.2268 -DE/DX = 0.0004 ! ! A5 A(3,2,6) 112.1269 -DE/DX = -0.0004 ! ! A6 A(5,2,6) 107.132 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.7084 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.2268 -DE/DX = 0.0004 ! ! A9 A(2,3,8) 112.127 -DE/DX = -0.0004 ! ! A10 A(4,3,7) 106.2641 -DE/DX = 0.0007 ! ! A11 A(4,3,8) 108.0857 -DE/DX = -0.0007 ! ! A12 A(7,3,8) 107.1322 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -137.0002 -DE/DX = -0.0022 ! ! D2 D(1,2,3,7) -18.4442 -DE/DX = -0.001 ! ! D3 D(1,2,3,8) 101.4945 -DE/DX = -0.001 ! ! D4 D(5,2,3,4) -18.4439 -DE/DX = -0.001 ! ! D5 D(5,2,3,7) 100.1121 -DE/DX = 0.0002 ! ! D6 D(5,2,3,8) -139.9492 -DE/DX = 0.0002 ! ! D7 D(6,2,3,4) 101.4946 -DE/DX = -0.001 ! ! D8 D(6,2,3,7) -139.9494 -DE/DX = 0.0002 ! ! D9 D(6,2,3,8) -20.0107 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00083673 RMS(Int)= 0.00126434 Iteration 2 RMS(Cart)= 0.00000109 RMS(Int)= 0.00126434 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126434 Iteration 1 RMS(Cart)= 0.00049123 RMS(Int)= 0.00074241 Iteration 2 RMS(Cart)= 0.00028848 RMS(Int)= 0.00082750 Iteration 3 RMS(Cart)= 0.00016942 RMS(Int)= 0.00094220 Iteration 4 RMS(Cart)= 0.00009950 RMS(Int)= 0.00102466 Iteration 5 RMS(Cart)= 0.00005844 RMS(Int)= 0.00107704 Iteration 6 RMS(Cart)= 0.00003432 RMS(Int)= 0.00110895 Iteration 7 RMS(Cart)= 0.00002016 RMS(Int)= 0.00112806 Iteration 8 RMS(Cart)= 0.00001184 RMS(Int)= 0.00113939 Iteration 9 RMS(Cart)= 0.00000695 RMS(Int)= 0.00114609 Iteration 10 RMS(Cart)= 0.00000408 RMS(Int)= 0.00115004 Iteration 11 RMS(Cart)= 0.00000240 RMS(Int)= 0.00115236 Iteration 12 RMS(Cart)= 0.00000141 RMS(Int)= 0.00115373 Iteration 13 RMS(Cart)= 0.00000083 RMS(Int)= 0.00115453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.507371 -0.945278 1.283914 2 6 0 0.004687 -0.002112 1.083845 3 6 0 1.434344 0.002112 1.655327 4 1 0 1.667399 0.945276 2.153244 5 1 0 -0.605993 0.777700 1.544557 6 1 0 -0.009636 0.172698 0.006791 7 1 0 1.559173 -0.777698 2.410049 8 1 0 2.187159 -0.172698 0.884925 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091693 0.000000 3 C 2.192203 1.539652 0.000000 4 H 3.009910 2.192207 1.091694 0.000000 5 H 1.745370 1.092379 2.185585 2.359426 0.000000 6 H 1.768800 1.091241 2.198147 2.831357 1.756813 7 H 2.359421 2.185584 1.092379 1.745366 2.802906 8 H 2.831354 2.198147 1.091241 1.768799 3.023254 6 7 8 6 H 0.000000 7 H 3.023254 0.000000 8 H 2.390884 1.756814 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.2115485 19.7199538 19.6721402 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0787589087 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.70D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000538 -0.000403 -0.001346 Rot= 1.000000 0.000034 -0.000000 -0.000084 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8549265432 A.U. after 6 cycles NFock= 6 Conv=0.30D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001061554 -0.001131988 -0.002653091 2 6 -0.001107609 0.001765842 0.002715081 3 6 -0.001069174 -0.001765864 0.002730524 4 1 0.001059771 0.001132036 -0.002653843 5 1 0.000002690 0.000163775 -0.000110457 6 1 0.000013977 -0.000168360 0.000036541 7 1 0.000074057 -0.000163664 -0.000081710 8 1 -0.000035266 0.000168222 0.000016956 ------------------------------------------------------------------- Cartesian Forces: Max 0.002730524 RMS 0.001330197 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002462294 RMS 0.000726889 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 448 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01151 0.05199 0.05310 0.05408 0.15969 Eigenvalues --- 0.16000 0.16000 0.16000 0.16067 0.16555 Eigenvalues --- 0.28282 0.34632 0.34636 0.34636 0.34636 Eigenvalues --- 0.34641 0.354931000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.13255882D-06 EMin= 1.15100580D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00367330 RMS(Int)= 0.00001085 Iteration 2 RMS(Cart)= 0.00000997 RMS(Int)= 0.00000216 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000216 Iteration 1 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000075 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06300 -0.00001 0.00000 -0.00003 -0.00003 2.06298 R2 2.90952 0.00003 0.00000 0.00031 0.00031 2.90983 R3 2.06430 0.00007 0.00000 -0.00005 -0.00005 2.06425 R4 2.06215 -0.00006 0.00000 -0.00001 -0.00001 2.06214 R5 2.06300 -0.00001 0.00000 -0.00003 -0.00003 2.06298 R6 2.06430 0.00007 0.00000 -0.00005 -0.00005 2.06425 R7 2.06215 -0.00006 0.00000 -0.00001 -0.00001 2.06214 A1 1.94968 -0.00000 0.00000 0.00006 0.00006 1.94974 A2 1.85171 0.00087 0.00000 0.00318 0.00318 1.85489 A3 1.88928 -0.00083 0.00000 -0.00322 -0.00322 1.88606 A4 1.93970 0.00048 0.00000 0.00183 0.00183 1.94154 A5 1.95854 -0.00047 0.00000 -0.00164 -0.00164 1.95690 A6 1.86981 -0.00001 0.00000 -0.00008 -0.00008 1.86973 A7 1.94969 -0.00000 0.00000 0.00006 0.00006 1.94974 A8 1.93970 0.00048 0.00000 0.00183 0.00183 1.94154 A9 1.95854 -0.00047 0.00000 -0.00164 -0.00164 1.95690 A10 1.85171 0.00087 0.00000 0.00318 0.00318 1.85488 A11 1.88928 -0.00083 0.00000 -0.00322 -0.00322 1.88606 A12 1.86981 -0.00001 0.00000 -0.00008 -0.00008 1.86973 D1 -2.38238 -0.00246 0.00000 0.00000 0.00000 -2.38238 D2 -0.31794 -0.00105 0.00000 0.00526 0.00526 -0.31268 D3 1.77535 -0.00105 0.00000 0.00532 0.00532 1.78067 D4 -0.31794 -0.00105 0.00000 0.00526 0.00526 -0.31268 D5 1.74650 0.00035 0.00000 0.01052 0.01052 1.75702 D6 -2.44340 0.00036 0.00000 0.01058 0.01058 -2.43282 D7 1.77535 -0.00105 0.00000 0.00532 0.00532 1.78067 D8 -2.44340 0.00036 0.00000 0.01058 0.01058 -2.43282 D9 -0.35011 0.00036 0.00000 0.01063 0.01063 -0.33947 Item Value Threshold Converged? Maximum Force 0.000133 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.008394 0.001800 NO RMS Displacement 0.003673 0.001200 NO Predicted change in Energy=-3.555244D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.508609 -0.944520 1.285073 2 6 0 0.004035 -0.001635 1.085251 3 6 0 1.433847 0.001636 1.656795 4 1 0 1.667497 0.944519 2.154936 5 1 0 -0.606221 0.781275 1.541184 6 1 0 -0.008049 0.168256 0.007387 7 1 0 1.561663 -0.781272 2.407763 8 1 0 2.185598 -0.168256 0.884263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091680 0.000000 3 C 2.192378 1.539816 0.000000 4 H 3.010077 2.192382 1.091680 0.000000 5 H 1.747424 1.092354 2.187025 2.360748 0.000000 6 H 1.766723 1.091237 2.197128 2.832314 1.756739 7 H 2.360743 2.187025 1.092353 1.747420 2.809312 8 H 2.832311 2.197128 1.091237 1.766722 3.021160 6 7 8 6 H 0.000000 7 H 3.021160 0.000000 8 H 2.386260 1.756740 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.2169853 19.7118548 19.6724731 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0767333695 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.70D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000603 0.000442 0.001509 Rot= 1.000000 -0.000037 0.000000 0.000092 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8549301055 A.U. after 6 cycles NFock= 6 Conv=0.48D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000930320 -0.000996929 -0.002315657 2 6 -0.000932315 0.001521673 0.002315170 3 6 -0.000920507 -0.001521666 0.002319970 4 1 0.000922243 0.000996977 -0.002318917 5 1 0.000001087 0.000000436 0.000000725 6 1 0.000000919 -0.000001353 -0.000000418 7 1 -0.000001397 -0.000000365 -0.000000070 8 1 -0.000000350 0.000001227 -0.000000804 ------------------------------------------------------------------- Cartesian Forces: Max 0.002319970 RMS 0.001146249 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002125400 RMS 0.000625253 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 448 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.56D-06 DEPred=-3.56D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.48D-02 DXNew= 5.0454D-01 7.4254D-02 Trust test= 1.00D+00 RLast= 2.48D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01149 0.05218 0.05309 0.05389 0.15969 Eigenvalues --- 0.16000 0.16000 0.16000 0.16067 0.16557 Eigenvalues --- 0.28283 0.34632 0.34636 0.34636 0.34636 Eigenvalues --- 0.34641 0.354941000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.14860950D-02 Quartic linear search produced a step of 0.00141. Iteration 1 RMS(Cart)= 0.00001285 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06298 0.00000 -0.00000 0.00000 0.00000 2.06298 R2 2.90983 -0.00000 0.00000 -0.00000 -0.00000 2.90983 R3 2.06425 0.00000 -0.00000 0.00000 -0.00000 2.06425 R4 2.06214 0.00000 -0.00000 0.00000 0.00000 2.06214 R5 2.06298 0.00000 -0.00000 0.00000 0.00000 2.06298 R6 2.06425 0.00000 -0.00000 0.00000 -0.00000 2.06425 R7 2.06214 0.00000 -0.00000 0.00000 0.00000 2.06214 A1 1.94974 -0.00001 0.00000 -0.00002 -0.00002 1.94972 A2 1.85489 0.00072 0.00000 0.00001 0.00001 1.85490 A3 1.88606 -0.00069 -0.00000 0.00000 0.00000 1.88606 A4 1.94154 0.00038 0.00000 -0.00001 -0.00000 1.94153 A5 1.95690 -0.00038 -0.00000 0.00000 -0.00000 1.95690 A6 1.86973 0.00001 -0.00000 0.00002 0.00002 1.86975 A7 1.94974 -0.00001 0.00000 -0.00002 -0.00002 1.94972 A8 1.94154 0.00038 0.00000 -0.00001 -0.00000 1.94153 A9 1.95690 -0.00038 -0.00000 0.00000 -0.00000 1.95690 A10 1.85488 0.00072 0.00000 0.00001 0.00001 1.85490 A11 1.88606 -0.00069 -0.00000 0.00000 0.00000 1.88606 A12 1.86973 0.00001 -0.00000 0.00002 0.00002 1.86975 D1 -2.38238 -0.00213 0.00000 0.00000 0.00000 -2.38238 D2 -0.31268 -0.00097 0.00001 -0.00001 0.00000 -0.31268 D3 1.78067 -0.00095 0.00001 0.00001 0.00002 1.78068 D4 -0.31268 -0.00097 0.00001 -0.00001 0.00000 -0.31268 D5 1.75702 0.00019 0.00001 -0.00001 0.00000 1.75702 D6 -2.43282 0.00020 0.00001 0.00000 0.00002 -2.43280 D7 1.78067 -0.00095 0.00001 0.00001 0.00002 1.78069 D8 -2.43282 0.00020 0.00001 0.00000 0.00002 -2.43280 D9 -0.33947 0.00022 0.00001 0.00002 0.00003 -0.33944 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000033 0.001800 YES RMS Displacement 0.000013 0.001200 YES Predicted change in Energy=-6.309297D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0917 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5398 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0924 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0912 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0917 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0924 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0912 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.7118 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.2774 -DE/DX = 0.0007 ! ! A3 A(1,2,6) 108.0631 -DE/DX = -0.0007 ! ! A4 A(3,2,5) 111.2418 -DE/DX = 0.0004 ! ! A5 A(3,2,6) 112.122 -DE/DX = -0.0004 ! ! A6 A(5,2,6) 107.1276 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.7121 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.2418 -DE/DX = 0.0004 ! ! A9 A(2,3,8) 112.1221 -DE/DX = -0.0004 ! ! A10 A(4,3,7) 106.2771 -DE/DX = 0.0007 ! ! A11 A(4,3,8) 108.063 -DE/DX = -0.0007 ! ! A12 A(7,3,8) 107.1277 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -136.5002 -DE/DX = -0.0021 ! ! D2 D(1,2,3,7) -17.9153 -DE/DX = -0.001 ! ! D3 D(1,2,3,8) 102.0246 -DE/DX = -0.001 ! ! D4 D(5,2,3,4) -17.9151 -DE/DX = -0.001 ! ! D5 D(5,2,3,7) 100.6698 -DE/DX = 0.0002 ! ! D6 D(5,2,3,8) -139.3902 -DE/DX = 0.0002 ! ! D7 D(6,2,3,4) 102.0248 -DE/DX = -0.001 ! ! D8 D(6,2,3,7) -139.3904 -DE/DX = 0.0002 ! ! D9 D(6,2,3,8) -19.4504 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00083623 RMS(Int)= 0.00126432 Iteration 2 RMS(Cart)= 0.00000110 RMS(Int)= 0.00126432 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126432 Iteration 1 RMS(Cart)= 0.00049092 RMS(Int)= 0.00074237 Iteration 2 RMS(Cart)= 0.00028829 RMS(Int)= 0.00082746 Iteration 3 RMS(Cart)= 0.00016930 RMS(Int)= 0.00094216 Iteration 4 RMS(Cart)= 0.00009943 RMS(Int)= 0.00102461 Iteration 5 RMS(Cart)= 0.00005839 RMS(Int)= 0.00107698 Iteration 6 RMS(Cart)= 0.00003429 RMS(Int)= 0.00110888 Iteration 7 RMS(Cart)= 0.00002014 RMS(Int)= 0.00112798 Iteration 8 RMS(Cart)= 0.00001183 RMS(Int)= 0.00113932 Iteration 9 RMS(Cart)= 0.00000695 RMS(Int)= 0.00114601 Iteration 10 RMS(Cart)= 0.00000408 RMS(Int)= 0.00114996 Iteration 11 RMS(Cart)= 0.00000240 RMS(Int)= 0.00115228 Iteration 12 RMS(Cart)= 0.00000141 RMS(Int)= 0.00115365 Iteration 13 RMS(Cart)= 0.00000083 RMS(Int)= 0.00115445 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.509133 -0.943537 1.287799 2 6 0 0.004549 -0.002074 1.083971 3 6 0 1.434357 0.002075 1.655514 4 1 0 1.665997 0.943536 2.157273 5 1 0 -0.604898 0.780834 1.540988 6 1 0 -0.009346 0.167895 0.006141 7 1 0 1.560840 -0.780831 2.406710 8 1 0 2.187396 -0.167895 0.884254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091681 0.000000 3 C 2.192384 1.539814 0.000000 4 H 3.008026 2.192388 1.091681 0.000000 5 H 1.745489 1.092354 2.185897 2.358653 0.000000 6 H 1.768535 1.091238 2.198228 2.834742 1.756739 7 H 2.358648 2.185896 1.092353 1.745485 2.806901 8 H 2.834738 2.198228 1.091238 1.768534 3.021307 6 7 8 6 H 0.000000 7 H 3.021307 0.000000 8 H 2.389459 1.756740 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.2185834 19.7159918 19.6684863 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0768886497 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.70D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000537 -0.000407 -0.001344 Rot= 1.000000 0.000034 -0.000000 -0.000085 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8548820628 A.U. after 6 cycles NFock= 6 Conv=0.30D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001041441 -0.001124422 -0.002602243 2 6 -0.001087012 0.001755766 0.002664711 3 6 -0.001049376 -0.001755789 0.002679844 4 1 0.001039277 0.001124465 -0.002603115 5 1 0.000002793 0.000163367 -0.000111474 6 1 0.000013966 -0.000168369 0.000037285 7 1 0.000074676 -0.000163266 -0.000082521 8 1 -0.000035765 0.000168247 0.000017514 ------------------------------------------------------------------- Cartesian Forces: Max 0.002679844 RMS 0.001308782 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002420113 RMS 0.000714516 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 449 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01148 0.05200 0.05309 0.05405 0.15969 Eigenvalues --- 0.16000 0.16000 0.16000 0.16067 0.16557 Eigenvalues --- 0.28283 0.34632 0.34636 0.34636 0.34636 Eigenvalues --- 0.34641 0.354941000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.17033965D-06 EMin= 1.14838826D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00368583 RMS(Int)= 0.00001092 Iteration 2 RMS(Cart)= 0.00001004 RMS(Int)= 0.00000217 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000217 Iteration 1 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000075 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06298 -0.00001 0.00000 -0.00003 -0.00003 2.06295 R2 2.90983 0.00003 0.00000 0.00031 0.00031 2.91013 R3 2.06425 0.00007 0.00000 -0.00005 -0.00005 2.06420 R4 2.06214 -0.00006 0.00000 -0.00001 -0.00001 2.06213 R5 2.06298 -0.00001 0.00000 -0.00003 -0.00003 2.06295 R6 2.06425 0.00007 0.00000 -0.00005 -0.00005 2.06420 R7 2.06214 -0.00006 0.00000 -0.00001 -0.00001 2.06213 A1 1.94975 -0.00000 0.00000 0.00006 0.00005 1.94980 A2 1.85194 0.00085 0.00000 0.00320 0.00319 1.85513 A3 1.88888 -0.00081 0.00000 -0.00323 -0.00323 1.88565 A4 1.93996 0.00047 0.00000 0.00184 0.00184 1.94180 A5 1.95845 -0.00046 0.00000 -0.00165 -0.00165 1.95681 A6 1.86973 -0.00001 0.00000 -0.00008 -0.00007 1.86965 A7 1.94975 -0.00000 0.00000 0.00006 0.00005 1.94981 A8 1.93996 0.00047 0.00000 0.00184 0.00184 1.94180 A9 1.95845 -0.00046 0.00000 -0.00165 -0.00165 1.95681 A10 1.85193 0.00085 0.00000 0.00320 0.00319 1.85513 A11 1.88888 -0.00081 0.00000 -0.00323 -0.00323 1.88565 A12 1.86973 -0.00001 0.00000 -0.00008 -0.00007 1.86966 D1 -2.37365 -0.00242 0.00000 0.00000 0.00000 -2.37365 D2 -0.30871 -0.00103 0.00000 0.00528 0.00528 -0.30343 D3 1.78460 -0.00103 0.00000 0.00534 0.00534 1.78994 D4 -0.30871 -0.00103 0.00000 0.00528 0.00528 -0.30343 D5 1.75623 0.00035 0.00000 0.01056 0.01056 1.76679 D6 -2.43364 0.00036 0.00000 0.01062 0.01062 -2.42302 D7 1.78460 -0.00103 0.00000 0.00534 0.00534 1.78994 D8 -2.43364 0.00036 0.00000 0.01062 0.01062 -2.42303 D9 -0.34033 0.00036 0.00000 0.01068 0.01067 -0.32965 Item Value Threshold Converged? Maximum Force 0.000133 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.008424 0.001800 NO RMS Displacement 0.003685 0.001200 NO Predicted change in Energy=-3.574377D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.510376 -0.942769 1.288959 2 6 0 0.003897 -0.001590 1.085381 3 6 0 1.433857 0.001591 1.656984 4 1 0 1.666098 0.942767 2.158970 5 1 0 -0.605109 0.784409 1.537593 6 1 0 -0.007761 0.163437 0.006760 7 1 0 1.563333 -0.784406 2.404395 8 1 0 2.185822 -0.163437 0.883610 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091668 0.000000 3 C 2.192556 1.539976 0.000000 4 H 3.008190 2.192560 1.091668 0.000000 5 H 1.747551 1.092328 2.187337 2.359994 0.000000 6 H 1.766450 1.091234 2.197202 2.835696 1.756667 7 H 2.359989 2.187337 1.092327 1.747547 2.813303 8 H 2.835692 2.197203 1.091234 1.766449 3.019172 6 7 8 6 H 0.000000 7 H 3.019172 0.000000 8 H 2.384852 1.756668 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.2239265 19.7078983 19.6689454 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0748974366 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.70D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000604 0.000450 0.001511 Rot= 1.000000 -0.000038 0.000000 0.000094 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8548856441 A.U. after 6 cycles NFock= 6 Conv=0.48D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000909442 -0.000986964 -0.002263764 2 6 -0.000911326 0.001506394 0.002263307 3 6 -0.000899964 -0.001506388 0.002267937 4 1 0.000901582 0.000987007 -0.002266907 5 1 0.000001079 0.000000439 0.000000714 6 1 0.000000912 -0.000001327 -0.000000422 7 1 -0.000001390 -0.000000379 -0.000000075 8 1 -0.000000335 0.000001219 -0.000000790 ------------------------------------------------------------------- Cartesian Forces: Max 0.002267937 RMS 0.001123549 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002081412 RMS 0.000612299 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 449 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.58D-06 DEPred=-3.57D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.48D-02 DXNew= 5.0454D-01 7.4536D-02 Trust test= 1.00D+00 RLast= 2.48D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01146 0.05219 0.05308 0.05386 0.15969 Eigenvalues --- 0.16000 0.16000 0.16000 0.16067 0.16558 Eigenvalues --- 0.28284 0.34632 0.34636 0.34636 0.34636 Eigenvalues --- 0.34641 0.354951000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.14605729D-02 Quartic linear search produced a step of 0.00140. Iteration 1 RMS(Cart)= 0.00001271 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06295 0.00000 -0.00000 0.00000 0.00000 2.06295 R2 2.91013 -0.00000 0.00000 -0.00000 -0.00000 2.91013 R3 2.06420 0.00000 -0.00000 0.00000 -0.00000 2.06420 R4 2.06213 0.00000 -0.00000 0.00000 0.00000 2.06213 R5 2.06295 0.00000 -0.00000 0.00000 0.00000 2.06295 R6 2.06420 0.00000 -0.00000 0.00000 -0.00000 2.06420 R7 2.06213 0.00000 -0.00000 0.00000 0.00000 2.06213 A1 1.94980 -0.00001 0.00000 -0.00002 -0.00002 1.94978 A2 1.85513 0.00071 0.00000 0.00001 0.00001 1.85515 A3 1.88565 -0.00067 -0.00000 0.00000 0.00000 1.88565 A4 1.94180 0.00037 0.00000 -0.00001 -0.00000 1.94180 A5 1.95681 -0.00037 -0.00000 0.00000 -0.00000 1.95680 A6 1.86965 0.00001 -0.00000 0.00002 0.00002 1.86967 A7 1.94981 -0.00001 0.00000 -0.00002 -0.00002 1.94978 A8 1.94180 0.00037 0.00000 -0.00001 -0.00000 1.94180 A9 1.95681 -0.00037 -0.00000 0.00000 -0.00000 1.95681 A10 1.85513 0.00071 0.00000 0.00001 0.00001 1.85514 A11 1.88565 -0.00067 -0.00000 0.00000 0.00000 1.88565 A12 1.86966 0.00001 -0.00000 0.00002 0.00002 1.86967 D1 -2.37365 -0.00208 0.00000 0.00000 0.00000 -2.37365 D2 -0.30343 -0.00095 0.00001 -0.00001 0.00000 -0.30343 D3 1.78994 -0.00093 0.00001 0.00001 0.00002 1.78996 D4 -0.30343 -0.00095 0.00001 -0.00001 0.00000 -0.30343 D5 1.76679 0.00019 0.00001 -0.00001 0.00000 1.76679 D6 -2.42302 0.00020 0.00001 0.00000 0.00002 -2.42300 D7 1.78994 -0.00093 0.00001 0.00001 0.00002 1.78996 D8 -2.42303 0.00020 0.00001 0.00000 0.00002 -2.42301 D9 -0.32965 0.00021 0.00001 0.00002 0.00003 -0.32962 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000032 0.001800 YES RMS Displacement 0.000013 0.001200 YES Predicted change in Energy=-6.172667D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0917 -DE/DX = 0.0 ! ! R2 R(2,3) 1.54 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0923 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0912 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0917 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0923 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0912 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.7155 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.2912 -DE/DX = 0.0007 ! ! A3 A(1,2,6) 108.0398 -DE/DX = -0.0007 ! ! A4 A(3,2,5) 111.257 -DE/DX = 0.0004 ! ! A5 A(3,2,6) 112.1167 -DE/DX = -0.0004 ! ! A6 A(5,2,6) 107.1232 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.7158 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.257 -DE/DX = 0.0004 ! ! A9 A(2,3,8) 112.1168 -DE/DX = -0.0004 ! ! A10 A(4,3,7) 106.2909 -DE/DX = 0.0007 ! ! A11 A(4,3,8) 108.0397 -DE/DX = -0.0007 ! ! A12 A(7,3,8) 107.1234 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -136.0002 -DE/DX = -0.0021 ! ! D2 D(1,2,3,7) -17.3854 -DE/DX = -0.0009 ! ! D3 D(1,2,3,8) 102.556 -DE/DX = -0.0009 ! ! D4 D(5,2,3,4) -17.3851 -DE/DX = -0.0009 ! ! D5 D(5,2,3,7) 101.2297 -DE/DX = 0.0002 ! ! D6 D(5,2,3,8) -138.8289 -DE/DX = 0.0002 ! ! D7 D(6,2,3,4) 102.5561 -DE/DX = -0.0009 ! ! D8 D(6,2,3,7) -138.8291 -DE/DX = 0.0002 ! ! D9 D(6,2,3,8) -18.8877 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00083571 RMS(Int)= 0.00126430 Iteration 2 RMS(Cart)= 0.00000110 RMS(Int)= 0.00126430 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126430 Iteration 1 RMS(Cart)= 0.00049060 RMS(Int)= 0.00074233 Iteration 2 RMS(Cart)= 0.00028809 RMS(Int)= 0.00082742 Iteration 3 RMS(Cart)= 0.00016918 RMS(Int)= 0.00094211 Iteration 4 RMS(Cart)= 0.00009936 RMS(Int)= 0.00102455 Iteration 5 RMS(Cart)= 0.00005835 RMS(Int)= 0.00107691 Iteration 6 RMS(Cart)= 0.00003427 RMS(Int)= 0.00110881 Iteration 7 RMS(Cart)= 0.00002012 RMS(Int)= 0.00112791 Iteration 8 RMS(Cart)= 0.00001182 RMS(Int)= 0.00113924 Iteration 9 RMS(Cart)= 0.00000694 RMS(Int)= 0.00114594 Iteration 10 RMS(Cart)= 0.00000408 RMS(Int)= 0.00114988 Iteration 11 RMS(Cart)= 0.00000239 RMS(Int)= 0.00115220 Iteration 12 RMS(Cart)= 0.00000141 RMS(Int)= 0.00115357 Iteration 13 RMS(Cart)= 0.00000083 RMS(Int)= 0.00115437 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.510894 -0.941775 1.291683 2 6 0 0.004410 -0.002034 1.084103 3 6 0 1.434366 0.002035 1.655705 4 1 0 1.664596 0.941774 2.161300 5 1 0 -0.603794 0.783964 1.537396 6 1 0 -0.009057 0.163071 0.005515 7 1 0 1.562516 -0.783961 2.403346 8 1 0 2.187618 -0.163072 0.883602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091669 0.000000 3 C 2.192562 1.539974 0.000000 4 H 3.006118 2.192565 1.091669 0.000000 5 H 1.745618 1.092328 2.186209 2.357912 0.000000 6 H 1.768263 1.091235 2.198302 2.838115 1.756667 7 H 2.357908 2.186208 1.092327 1.745614 2.810900 8 H 2.838112 2.198302 1.091235 1.768262 3.019322 6 7 8 6 H 0.000000 7 H 3.019322 0.000000 8 H 2.388051 1.756668 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.2254833 19.7120719 19.6649253 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0750508065 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.70D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000536 -0.000412 -0.001341 Rot= 1.000000 0.000034 -0.000000 -0.000086 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8548385328 A.U. after 6 cycles NFock= 6 Conv=0.30D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001020620 -0.001115572 -0.002549617 2 6 -0.001065679 0.001743756 0.002612565 3 6 -0.001028887 -0.001743779 0.002627370 4 1 0.001018071 0.001115612 -0.002550614 5 1 0.000002896 0.000162947 -0.000112484 6 1 0.000013955 -0.000168376 0.000038034 7 1 0.000075292 -0.000162858 -0.000083328 8 1 -0.000036268 0.000168270 0.000018075 ------------------------------------------------------------------- Cartesian Forces: Max 0.002627370 RMS 0.001286403 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002376193 RMS 0.000701636 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 450 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01146 0.05202 0.05309 0.05402 0.15969 Eigenvalues --- 0.16000 0.16000 0.16000 0.16067 0.16558 Eigenvalues --- 0.28284 0.34632 0.34636 0.34636 0.34636 Eigenvalues --- 0.34641 0.354951000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.20761842D-06 EMin= 1.14583834D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00369812 RMS(Int)= 0.00001100 Iteration 2 RMS(Cart)= 0.00001012 RMS(Int)= 0.00000219 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000219 Iteration 1 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000075 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06296 -0.00001 0.00000 -0.00002 -0.00002 2.06293 R2 2.91013 0.00003 0.00000 0.00030 0.00030 2.91043 R3 2.06420 0.00007 0.00000 -0.00005 -0.00005 2.06415 R4 2.06213 -0.00006 0.00000 -0.00001 -0.00001 2.06213 R5 2.06296 -0.00001 0.00000 -0.00002 -0.00002 2.06293 R6 2.06420 0.00007 0.00000 -0.00005 -0.00005 2.06415 R7 2.06213 -0.00006 0.00000 -0.00001 -0.00001 2.06213 A1 1.94981 -0.00000 0.00000 0.00006 0.00005 1.94986 A2 1.85218 0.00084 0.00000 0.00321 0.00320 1.85539 A3 1.88848 -0.00080 0.00000 -0.00324 -0.00324 1.88523 A4 1.94023 0.00047 0.00000 0.00184 0.00184 1.94207 A5 1.95836 -0.00045 0.00000 -0.00165 -0.00165 1.95671 A6 1.86965 -0.00001 0.00000 -0.00007 -0.00007 1.86958 A7 1.94982 -0.00000 0.00000 0.00006 0.00005 1.94987 A8 1.94023 0.00047 0.00000 0.00184 0.00184 1.94207 A9 1.95836 -0.00045 0.00000 -0.00165 -0.00165 1.95671 A10 1.85218 0.00084 0.00000 0.00321 0.00320 1.85538 A11 1.88848 -0.00080 0.00000 -0.00324 -0.00324 1.88523 A12 1.86965 -0.00001 0.00000 -0.00007 -0.00007 1.86958 D1 -2.36493 -0.00238 0.00000 0.00000 0.00000 -2.36492 D2 -0.29947 -0.00101 0.00000 0.00530 0.00530 -0.29416 D3 1.79388 -0.00101 0.00000 0.00536 0.00536 1.79923 D4 -0.29946 -0.00101 0.00000 0.00530 0.00530 -0.29416 D5 1.76600 0.00035 0.00000 0.01060 0.01060 1.77660 D6 -2.42384 0.00035 0.00000 0.01066 0.01066 -2.41319 D7 1.79388 -0.00101 0.00000 0.00536 0.00536 1.79924 D8 -2.42385 0.00035 0.00000 0.01066 0.01066 -2.41319 D9 -0.33051 0.00036 0.00000 0.01072 0.01071 -0.31979 Item Value Threshold Converged? Maximum Force 0.000133 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.008454 0.001800 NO RMS Displacement 0.003698 0.001200 NO Predicted change in Energy=-3.593267D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.512143 -0.940996 1.292843 2 6 0 0.003759 -0.001542 1.085516 3 6 0 1.433864 0.001543 1.657177 4 1 0 1.664701 0.940994 2.163002 5 1 0 -0.603988 0.787539 1.533978 6 1 0 -0.007474 0.158598 0.006157 7 1 0 1.565012 -0.787536 2.401003 8 1 0 2.186030 -0.158598 0.882975 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091656 0.000000 3 C 2.192730 1.540133 0.000000 4 H 3.006279 2.192734 1.091656 0.000000 5 H 1.747688 1.092302 2.187649 2.359273 0.000000 6 H 1.766171 1.091232 2.197269 2.839066 1.756597 7 H 2.359268 2.187649 1.092301 1.747684 2.817295 8 H 2.839063 2.197270 1.091232 1.766170 3.017147 6 7 8 6 H 0.000000 7 H 3.017147 0.000000 8 H 2.383460 1.756598 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.2307275 19.7039875 19.6655141 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0730958245 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.70D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000605 0.000457 0.001514 Rot= 1.000000 -0.000038 0.000000 0.000095 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8548421328 A.U. after 6 cycles NFock= 6 Conv=0.47D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000887864 -0.000975710 -0.002210137 2 6 -0.000889634 0.001489143 0.002209714 3 6 -0.000878739 -0.001489137 0.002214165 4 1 0.000880236 0.000975747 -0.002213161 5 1 0.000001070 0.000000442 0.000000702 6 1 0.000000903 -0.000001301 -0.000000425 7 1 -0.000001381 -0.000000392 -0.000000081 8 1 -0.000000320 0.000001208 -0.000000776 ------------------------------------------------------------------- Cartesian Forces: Max 0.002214165 RMS 0.001099888 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002035710 RMS 0.000598842 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 450 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.60D-06 DEPred=-3.59D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.49D-02 DXNew= 5.0454D-01 7.4813D-02 Trust test= 1.00D+00 RLast= 2.49D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01144 0.05220 0.05307 0.05384 0.15969 Eigenvalues --- 0.16000 0.16000 0.16000 0.16068 0.16559 Eigenvalues --- 0.28285 0.34632 0.34636 0.34636 0.34636 Eigenvalues --- 0.34641 0.354961000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.14357554D-02 Quartic linear search produced a step of 0.00139. Iteration 1 RMS(Cart)= 0.00001256 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06293 0.00000 -0.00000 0.00000 0.00000 2.06293 R2 2.91043 -0.00000 0.00000 -0.00000 -0.00000 2.91042 R3 2.06415 0.00000 -0.00000 0.00000 -0.00000 2.06415 R4 2.06213 0.00000 -0.00000 0.00000 0.00000 2.06213 R5 2.06293 0.00000 -0.00000 0.00000 0.00000 2.06293 R6 2.06415 0.00000 -0.00000 0.00000 -0.00000 2.06415 R7 2.06213 0.00000 -0.00000 0.00000 0.00000 2.06213 A1 1.94986 -0.00001 0.00000 -0.00002 -0.00002 1.94984 A2 1.85539 0.00069 0.00000 0.00001 0.00001 1.85540 A3 1.88523 -0.00066 -0.00000 0.00000 0.00000 1.88523 A4 1.94207 0.00036 0.00000 -0.00001 -0.00000 1.94207 A5 1.95671 -0.00036 -0.00000 0.00000 -0.00000 1.95671 A6 1.86958 0.00000 -0.00000 0.00002 0.00002 1.86960 A7 1.94987 -0.00001 0.00000 -0.00002 -0.00002 1.94985 A8 1.94207 0.00036 0.00000 -0.00001 -0.00000 1.94207 A9 1.95671 -0.00036 -0.00000 0.00000 -0.00000 1.95671 A10 1.85538 0.00069 0.00000 0.00001 0.00001 1.85539 A11 1.88523 -0.00066 -0.00000 0.00000 0.00000 1.88523 A12 1.86958 0.00000 -0.00000 0.00002 0.00002 1.86960 D1 -2.36492 -0.00204 0.00000 0.00000 0.00000 -2.36492 D2 -0.29416 -0.00093 0.00001 -0.00001 0.00000 -0.29416 D3 1.79923 -0.00091 0.00001 0.00001 0.00002 1.79925 D4 -0.29416 -0.00093 0.00001 -0.00001 0.00000 -0.29416 D5 1.77660 0.00019 0.00001 -0.00001 0.00000 1.77660 D6 -2.41319 0.00020 0.00001 0.00000 0.00002 -2.41317 D7 1.79924 -0.00091 0.00001 0.00001 0.00002 1.79925 D8 -2.41319 0.00020 0.00001 0.00000 0.00002 -2.41317 D9 -0.31979 0.00021 0.00001 0.00002 0.00003 -0.31976 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000032 0.001800 YES RMS Displacement 0.000013 0.001200 YES Predicted change in Energy=-6.031341D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0917 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5401 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0923 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0912 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0917 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0923 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0912 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.719 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.3058 -DE/DX = 0.0007 ! ! A3 A(1,2,6) 108.0159 -DE/DX = -0.0007 ! ! A4 A(3,2,5) 111.2724 -DE/DX = 0.0004 ! ! A5 A(3,2,6) 112.1111 -DE/DX = -0.0004 ! ! A6 A(5,2,6) 107.1191 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.7193 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.2724 -DE/DX = 0.0004 ! ! A9 A(2,3,8) 112.1111 -DE/DX = -0.0004 ! ! A10 A(4,3,7) 106.3055 -DE/DX = 0.0007 ! ! A11 A(4,3,8) 108.0158 -DE/DX = -0.0007 ! ! A12 A(7,3,8) 107.1192 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -135.5002 -DE/DX = -0.002 ! ! D2 D(1,2,3,7) -16.8543 -DE/DX = -0.0009 ! ! D3 D(1,2,3,8) 103.0885 -DE/DX = -0.0009 ! ! D4 D(5,2,3,4) -16.8541 -DE/DX = -0.0009 ! ! D5 D(5,2,3,7) 101.7918 -DE/DX = 0.0002 ! ! D6 D(5,2,3,8) -138.2654 -DE/DX = 0.0002 ! ! D7 D(6,2,3,4) 103.0886 -DE/DX = -0.0009 ! ! D8 D(6,2,3,7) -138.2656 -DE/DX = 0.0002 ! ! D9 D(6,2,3,8) -18.3227 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00083519 RMS(Int)= 0.00126428 Iteration 2 RMS(Cart)= 0.00000110 RMS(Int)= 0.00126428 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126428 Iteration 1 RMS(Cart)= 0.00049028 RMS(Int)= 0.00074230 Iteration 2 RMS(Cart)= 0.00028790 RMS(Int)= 0.00082738 Iteration 3 RMS(Cart)= 0.00016906 RMS(Int)= 0.00094207 Iteration 4 RMS(Cart)= 0.00009928 RMS(Int)= 0.00102450 Iteration 5 RMS(Cart)= 0.00005830 RMS(Int)= 0.00107685 Iteration 6 RMS(Cart)= 0.00003424 RMS(Int)= 0.00110875 Iteration 7 RMS(Cart)= 0.00002011 RMS(Int)= 0.00112784 Iteration 8 RMS(Cart)= 0.00001181 RMS(Int)= 0.00113917 Iteration 9 RMS(Cart)= 0.00000693 RMS(Int)= 0.00114586 Iteration 10 RMS(Cart)= 0.00000407 RMS(Int)= 0.00114981 Iteration 11 RMS(Cart)= 0.00000239 RMS(Int)= 0.00115213 Iteration 12 RMS(Cart)= 0.00000140 RMS(Int)= 0.00115349 Iteration 13 RMS(Cart)= 0.00000082 RMS(Int)= 0.00115429 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.512654 -0.939993 1.295565 2 6 0 0.004271 -0.001991 1.084241 3 6 0 1.434372 0.001992 1.655901 4 1 0 1.663195 0.939991 2.165326 5 1 0 -0.602679 0.787090 1.533781 6 1 0 -0.008769 0.158228 0.004913 7 1 0 1.564201 -0.787087 2.399959 8 1 0 2.187825 -0.158228 0.882967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091657 0.000000 3 C 2.192735 1.540131 0.000000 4 H 3.004187 2.192739 1.091658 0.000000 5 H 1.745756 1.092302 2.186520 2.357205 0.000000 6 H 1.767985 1.091232 2.198369 2.841478 1.756597 7 H 2.357200 2.186520 1.092301 1.745752 2.814900 8 H 2.841474 2.198370 1.091232 1.767984 3.017300 6 7 8 6 H 0.000000 7 H 3.017299 0.000000 8 H 2.386660 1.756597 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.2322422 19.7081974 19.6614610 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0732471791 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.70D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000535 -0.000417 -0.001339 Rot= 1.000000 0.000035 -0.000000 -0.000087 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8547959888 A.U. after 6 cycles NFock= 6 Conv=0.30D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000999107 -0.001105427 -0.002495254 2 6 -0.001043629 0.001729791 0.002558683 3 6 -0.001007721 -0.001729815 0.002573143 4 1 0.000996171 0.001105463 -0.002496381 5 1 0.000002997 0.000162518 -0.000113489 6 1 0.000013944 -0.000168382 0.000038788 7 1 0.000075905 -0.000162438 -0.000084129 8 1 -0.000036775 0.000168288 0.000018640 ------------------------------------------------------------------- Cartesian Forces: Max 0.002573143 RMS 0.001263072 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002330561 RMS 0.000688258 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 451 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01143 0.05203 0.05308 0.05400 0.15969 Eigenvalues --- 0.16000 0.16000 0.16000 0.16068 0.16559 Eigenvalues --- 0.28285 0.34632 0.34636 0.34636 0.34636 Eigenvalues --- 0.34641 0.354961000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.24434682D-06 EMin= 1.14335898D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00371014 RMS(Int)= 0.00001107 Iteration 2 RMS(Cart)= 0.00001019 RMS(Int)= 0.00000220 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000220 Iteration 1 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000075 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06293 -0.00001 0.00000 -0.00002 -0.00002 2.06291 R2 2.91042 0.00003 0.00000 0.00029 0.00029 2.91072 R3 2.06415 0.00007 0.00000 -0.00005 -0.00005 2.06410 R4 2.06213 -0.00006 0.00000 -0.00000 -0.00000 2.06213 R5 2.06293 -0.00001 0.00000 -0.00002 -0.00002 2.06291 R6 2.06415 0.00007 0.00000 -0.00005 -0.00005 2.06410 R7 2.06213 -0.00006 0.00000 -0.00000 -0.00000 2.06213 A1 1.94987 -0.00000 0.00000 0.00006 0.00005 1.94992 A2 1.85244 0.00082 0.00000 0.00322 0.00322 1.85566 A3 1.88806 -0.00078 0.00000 -0.00325 -0.00326 1.88480 A4 1.94050 0.00046 0.00000 0.00185 0.00184 1.94234 A5 1.95826 -0.00045 0.00000 -0.00166 -0.00166 1.95660 A6 1.86958 -0.00001 0.00000 -0.00007 -0.00007 1.86951 A7 1.94988 -0.00000 0.00000 0.00006 0.00005 1.94993 A8 1.94050 0.00046 0.00000 0.00185 0.00184 1.94234 A9 1.95826 -0.00045 0.00000 -0.00166 -0.00166 1.95660 A10 1.85243 0.00082 0.00000 0.00322 0.00322 1.85565 A11 1.88806 -0.00078 0.00000 -0.00325 -0.00326 1.88480 A12 1.86958 -0.00001 0.00000 -0.00007 -0.00007 1.86951 D1 -2.35620 -0.00233 0.00000 0.00000 0.00000 -2.35620 D2 -0.29020 -0.00099 0.00000 0.00532 0.00532 -0.28488 D3 1.80317 -0.00099 0.00000 0.00538 0.00538 1.80855 D4 -0.29019 -0.00099 0.00000 0.00532 0.00532 -0.28487 D5 1.77581 0.00034 0.00000 0.01064 0.01064 1.78645 D6 -2.41401 0.00035 0.00000 0.01070 0.01070 -2.40331 D7 1.80317 -0.00099 0.00000 0.00538 0.00538 1.80855 D8 -2.41401 0.00035 0.00000 0.01070 0.01070 -2.40332 D9 -0.32064 0.00035 0.00000 0.01076 0.01075 -0.30989 Item Value Threshold Converged? Maximum Force 0.000133 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.008483 0.001800 NO RMS Displacement 0.003710 0.001200 NO Predicted change in Energy=-3.611890D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.513909 -0.939202 1.296726 2 6 0 0.003620 -0.001492 1.085656 3 6 0 1.433868 0.001492 1.657375 4 1 0 1.663304 0.939200 2.167032 5 1 0 -0.602855 0.790663 1.530341 6 1 0 -0.007188 0.153739 0.005577 7 1 0 1.566699 -0.790660 2.397587 8 1 0 2.186222 -0.153740 0.882358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091645 0.000000 3 C 2.192900 1.540286 0.000000 4 H 3.004345 2.192904 1.091645 0.000000 5 H 1.747834 1.092275 2.187960 2.358583 0.000000 6 H 1.765885 1.091230 2.197330 2.842425 1.756529 7 H 2.358579 2.187960 1.092275 1.747829 2.821288 8 H 2.842421 2.197330 1.091230 1.765885 3.015083 6 7 8 6 H 0.000000 7 H 3.015083 0.000000 8 H 2.382086 1.756530 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.2373822 19.7001259 19.6621830 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0713303237 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.70D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000606 0.000464 0.001516 Rot= 1.000000 -0.000039 0.000000 0.000097 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8547996074 A.U. after 6 cycles NFock= 6 Conv=0.47D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000865603 -0.000963154 -0.002154820 2 6 -0.000867255 0.001469902 0.002154434 3 6 -0.000856847 -0.001469896 0.002158697 4 1 0.000858220 0.000963186 -0.002157722 5 1 0.000001061 0.000000445 0.000000689 6 1 0.000000893 -0.000001275 -0.000000428 7 1 -0.000001370 -0.000000403 -0.000000087 8 1 -0.000000304 0.000001194 -0.000000762 ------------------------------------------------------------------- Cartesian Forces: Max 0.002158697 RMS 0.001075277 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001988322 RMS 0.000584890 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 451 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.62D-06 DEPred=-3.61D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.50D-02 DXNew= 5.0454D-01 7.5085D-02 Trust test= 1.00D+00 RLast= 2.50D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01141 0.05221 0.05307 0.05381 0.15969 Eigenvalues --- 0.16000 0.16000 0.16000 0.16068 0.16560 Eigenvalues --- 0.28286 0.34632 0.34636 0.34636 0.34636 Eigenvalues --- 0.34641 0.354981000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.14116697D-02 Quartic linear search produced a step of 0.00138. Iteration 1 RMS(Cart)= 0.00001239 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06291 0.00000 -0.00000 0.00000 0.00000 2.06291 R2 2.91072 -0.00000 0.00000 -0.00000 -0.00000 2.91071 R3 2.06410 0.00000 -0.00000 0.00000 -0.00000 2.06410 R4 2.06213 0.00000 -0.00000 0.00000 0.00000 2.06213 R5 2.06291 0.00000 -0.00000 0.00000 0.00000 2.06291 R6 2.06410 0.00000 -0.00000 0.00000 0.00000 2.06410 R7 2.06213 0.00000 -0.00000 0.00000 0.00000 2.06213 A1 1.94992 -0.00001 0.00000 -0.00002 -0.00002 1.94990 A2 1.85566 0.00068 0.00000 0.00001 0.00001 1.85567 A3 1.88480 -0.00065 -0.00000 0.00000 0.00000 1.88480 A4 1.94234 0.00036 0.00000 -0.00001 -0.00000 1.94234 A5 1.95660 -0.00036 -0.00000 0.00000 -0.00000 1.95660 A6 1.86951 0.00000 -0.00000 0.00002 0.00002 1.86953 A7 1.94993 -0.00001 0.00000 -0.00002 -0.00002 1.94991 A8 1.94234 0.00036 0.00000 -0.00001 -0.00000 1.94234 A9 1.95660 -0.00036 -0.00000 0.00000 -0.00000 1.95660 A10 1.85565 0.00068 0.00000 0.00001 0.00001 1.85566 A11 1.88480 -0.00065 -0.00000 0.00000 0.00000 1.88480 A12 1.86951 0.00000 -0.00000 0.00002 0.00002 1.86953 D1 -2.35620 -0.00199 0.00000 0.00000 0.00000 -2.35620 D2 -0.28488 -0.00090 0.00001 -0.00001 0.00000 -0.28488 D3 1.80855 -0.00089 0.00001 0.00001 0.00002 1.80856 D4 -0.28487 -0.00090 0.00001 -0.00001 0.00000 -0.28487 D5 1.78645 0.00018 0.00001 -0.00001 0.00000 1.78645 D6 -2.40331 0.00019 0.00001 0.00000 0.00002 -2.40330 D7 1.80855 -0.00089 0.00001 0.00001 0.00002 1.80857 D8 -2.40332 0.00019 0.00001 0.00000 0.00002 -2.40330 D9 -0.30989 0.00020 0.00001 0.00002 0.00003 -0.30986 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000031 0.001800 YES RMS Displacement 0.000012 0.001200 YES Predicted change in Energy=-5.885411D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0916 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5403 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0923 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0912 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0916 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0923 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0912 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.7224 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.3212 -DE/DX = 0.0007 ! ! A3 A(1,2,6) 107.9913 -DE/DX = -0.0006 ! ! A4 A(3,2,5) 111.288 -DE/DX = 0.0004 ! ! A5 A(3,2,6) 112.105 -DE/DX = -0.0004 ! ! A6 A(5,2,6) 107.115 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.7227 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.288 -DE/DX = 0.0004 ! ! A9 A(2,3,8) 112.1051 -DE/DX = -0.0004 ! ! A10 A(4,3,7) 106.3208 -DE/DX = 0.0007 ! ! A11 A(4,3,8) 107.9912 -DE/DX = -0.0006 ! ! A12 A(7,3,8) 107.1151 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -135.0002 -DE/DX = -0.002 ! ! D2 D(1,2,3,7) -16.3222 -DE/DX = -0.0009 ! ! D3 D(1,2,3,8) 103.6221 -DE/DX = -0.0009 ! ! D4 D(5,2,3,4) -16.322 -DE/DX = -0.0009 ! ! D5 D(5,2,3,7) 102.356 -DE/DX = 0.0002 ! ! D6 D(5,2,3,8) -137.6997 -DE/DX = 0.0002 ! ! D7 D(6,2,3,4) 103.6223 -DE/DX = -0.0009 ! ! D8 D(6,2,3,7) -137.6998 -DE/DX = 0.0002 ! ! D9 D(6,2,3,8) -17.7554 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00083467 RMS(Int)= 0.00126426 Iteration 2 RMS(Cart)= 0.00000110 RMS(Int)= 0.00126426 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126426 Iteration 1 RMS(Cart)= 0.00048996 RMS(Int)= 0.00074227 Iteration 2 RMS(Cart)= 0.00028770 RMS(Int)= 0.00082735 Iteration 3 RMS(Cart)= 0.00016894 RMS(Int)= 0.00094202 Iteration 4 RMS(Cart)= 0.00009921 RMS(Int)= 0.00102445 Iteration 5 RMS(Cart)= 0.00005826 RMS(Int)= 0.00107680 Iteration 6 RMS(Cart)= 0.00003421 RMS(Int)= 0.00110869 Iteration 7 RMS(Cart)= 0.00002009 RMS(Int)= 0.00112777 Iteration 8 RMS(Cart)= 0.00001180 RMS(Int)= 0.00113910 Iteration 9 RMS(Cart)= 0.00000693 RMS(Int)= 0.00114579 Iteration 10 RMS(Cart)= 0.00000407 RMS(Int)= 0.00114974 Iteration 11 RMS(Cart)= 0.00000239 RMS(Int)= 0.00115205 Iteration 12 RMS(Cart)= 0.00000140 RMS(Int)= 0.00115342 Iteration 13 RMS(Cart)= 0.00000082 RMS(Int)= 0.00115422 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.514413 -0.938189 1.299444 2 6 0 0.004131 -0.001946 1.084383 3 6 0 1.434375 0.001946 1.656100 4 1 0 1.661795 0.938187 2.169349 5 1 0 -0.601554 0.790210 1.530142 6 1 0 -0.008482 0.153366 0.004335 7 1 0 1.565894 -0.790207 2.396547 8 1 0 2.188015 -0.153366 0.882350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091646 0.000000 3 C 2.192905 1.540284 0.000000 4 H 3.002233 2.192909 1.091646 0.000000 5 H 1.745904 1.092276 2.186832 2.356529 0.000000 6 H 1.767700 1.091231 2.198430 2.844829 1.756529 7 H 2.356525 2.186832 1.092275 1.745899 2.818901 8 H 2.844825 2.198430 1.091231 1.767700 3.015239 6 7 8 6 H 0.000000 7 H 3.015239 0.000000 8 H 2.385287 1.756529 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.2388540 19.7043716 19.6580971 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0714795528 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.69D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000534 -0.000421 -0.001337 Rot= 1.000000 0.000035 -0.000000 -0.000088 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8547544662 A.U. after 6 cycles NFock= 6 Conv=0.30D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000976921 -0.001093974 -0.002439198 2 6 -0.001020878 0.001713854 0.002503109 3 6 -0.000985897 -0.001713878 0.002517206 4 1 0.000973594 0.001094007 -0.002440459 5 1 0.000003098 0.000162078 -0.000114488 6 1 0.000013931 -0.000168385 0.000039548 7 1 0.000076516 -0.000162006 -0.000084925 8 1 -0.000037285 0.000168303 0.000019208 ------------------------------------------------------------------- Cartesian Forces: Max 0.002517206 RMS 0.001238801 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002283244 RMS 0.000674389 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 452 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01141 0.05204 0.05307 0.05397 0.15969 Eigenvalues --- 0.16000 0.16000 0.16000 0.16068 0.16560 Eigenvalues --- 0.28286 0.34632 0.34636 0.34636 0.34636 Eigenvalues --- 0.34641 0.354981000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.28047668D-06 EMin= 1.14095291D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00372188 RMS(Int)= 0.00001114 Iteration 2 RMS(Cart)= 0.00001026 RMS(Int)= 0.00000222 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000222 Iteration 1 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000075 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06291 -0.00001 0.00000 -0.00002 -0.00002 2.06289 R2 2.91072 0.00003 0.00000 0.00029 0.00029 2.91100 R3 2.06410 0.00007 0.00000 -0.00005 -0.00005 2.06405 R4 2.06213 -0.00006 0.00000 -0.00000 -0.00000 2.06212 R5 2.06291 -0.00001 0.00000 -0.00002 -0.00002 2.06289 R6 2.06410 0.00007 0.00000 -0.00005 -0.00005 2.06405 R7 2.06213 -0.00006 0.00000 -0.00000 -0.00000 2.06212 A1 1.94993 -0.00000 0.00000 0.00005 0.00005 1.94998 A2 1.85271 0.00081 0.00000 0.00323 0.00323 1.85594 A3 1.88763 -0.00077 0.00000 -0.00327 -0.00327 1.88436 A4 1.94077 0.00045 0.00000 0.00185 0.00185 1.94262 A5 1.95816 -0.00044 0.00000 -0.00167 -0.00167 1.95649 A6 1.86951 -0.00001 0.00000 -0.00007 -0.00007 1.86944 A7 1.94994 -0.00000 0.00000 0.00005 0.00005 1.94999 A8 1.94077 0.00045 0.00000 0.00185 0.00185 1.94262 A9 1.95816 -0.00044 0.00000 -0.00167 -0.00167 1.95649 A10 1.85270 0.00081 0.00000 0.00323 0.00323 1.85593 A11 1.88763 -0.00077 0.00000 -0.00327 -0.00327 1.88436 A12 1.86951 -0.00001 0.00000 -0.00007 -0.00007 1.86944 D1 -2.34747 -0.00228 0.00000 0.00000 0.00000 -2.34747 D2 -0.28091 -0.00097 0.00000 0.00534 0.00534 -0.27557 D3 1.81248 -0.00097 0.00000 0.00540 0.00540 1.81788 D4 -0.28091 -0.00097 0.00000 0.00534 0.00534 -0.27557 D5 1.78566 0.00034 0.00000 0.01067 0.01068 1.79633 D6 -2.40413 0.00034 0.00000 0.01073 0.01073 -2.39340 D7 1.81249 -0.00097 0.00000 0.00540 0.00540 1.81788 D8 -2.40414 0.00034 0.00000 0.01073 0.01073 -2.39340 D9 -0.31074 0.00035 0.00000 0.01079 0.01079 -0.29995 Item Value Threshold Converged? Maximum Force 0.000133 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.008511 0.001800 NO RMS Displacement 0.003721 0.001200 NO Predicted change in Energy=-3.630221D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.515674 -0.937387 1.300606 2 6 0 0.003481 -0.001438 1.085801 3 6 0 1.433869 0.001439 1.657576 4 1 0 1.661908 0.937386 2.171060 5 1 0 -0.601711 0.793783 1.526680 6 1 0 -0.006904 0.148862 0.005022 7 1 0 1.568394 -0.793780 2.394147 8 1 0 2.186398 -0.148862 0.881760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091634 0.000000 3 C 2.193066 1.540437 0.000000 4 H 3.002387 2.193070 1.091634 0.000000 5 H 1.747988 1.092249 2.188271 2.357927 0.000000 6 H 1.765594 1.091229 2.197383 2.845772 1.756463 7 H 2.357922 2.188271 1.092249 1.747984 2.825281 8 H 2.845768 2.197384 1.091229 1.765593 3.012981 6 7 8 6 H 0.000000 7 H 3.012981 0.000000 8 H 2.380731 1.756463 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.2438846 19.6963169 19.6589557 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0696027021 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.69D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000607 0.000471 0.001519 Rot= 1.000000 -0.000039 0.000000 0.000098 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8547581029 A.U. after 6 cycles NFock= 6 Conv=0.47D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000842678 -0.000949286 -0.002097859 2 6 -0.000844210 0.001448657 0.002097512 3 6 -0.000834307 -0.001448652 0.002101579 4 1 0.000835553 0.000949315 -0.002100636 5 1 0.000001051 0.000000449 0.000000675 6 1 0.000000882 -0.000001248 -0.000000432 7 1 -0.000001357 -0.000000413 -0.000000092 8 1 -0.000000289 0.000001179 -0.000000748 ------------------------------------------------------------------- Cartesian Forces: Max 0.002101579 RMS 0.001049731 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001939278 RMS 0.000570451 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 452 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.64D-06 DEPred=-3.63D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.51D-02 DXNew= 5.0454D-01 7.5352D-02 Trust test= 1.00D+00 RLast= 2.51D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01139 0.05223 0.05306 0.05378 0.15969 Eigenvalues --- 0.16000 0.16000 0.16000 0.16068 0.16561 Eigenvalues --- 0.28287 0.34632 0.34636 0.34636 0.34636 Eigenvalues --- 0.34641 0.354991000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13883415D-02 Quartic linear search produced a step of 0.00136. Iteration 1 RMS(Cart)= 0.00001222 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06289 0.00000 -0.00000 0.00000 0.00000 2.06289 R2 2.91100 -0.00000 0.00000 -0.00000 -0.00000 2.91100 R3 2.06405 0.00000 -0.00000 0.00000 0.00000 2.06405 R4 2.06212 0.00000 -0.00000 0.00000 0.00000 2.06212 R5 2.06289 0.00000 -0.00000 0.00000 0.00000 2.06289 R6 2.06405 0.00000 -0.00000 0.00000 0.00000 2.06405 R7 2.06212 0.00000 -0.00000 0.00000 0.00000 2.06212 A1 1.94998 -0.00001 0.00000 -0.00002 -0.00002 1.94996 A2 1.85594 0.00066 0.00000 0.00001 0.00001 1.85595 A3 1.88436 -0.00063 -0.00000 0.00000 0.00000 1.88437 A4 1.94262 0.00035 0.00000 -0.00001 -0.00000 1.94261 A5 1.95649 -0.00035 -0.00000 0.00000 -0.00000 1.95649 A6 1.86944 0.00000 -0.00000 0.00001 0.00001 1.86946 A7 1.94999 -0.00001 0.00000 -0.00002 -0.00002 1.94997 A8 1.94262 0.00035 0.00000 -0.00001 -0.00000 1.94261 A9 1.95649 -0.00035 -0.00000 0.00000 -0.00000 1.95649 A10 1.85593 0.00066 0.00000 0.00001 0.00001 1.85594 A11 1.88436 -0.00063 -0.00000 0.00000 0.00000 1.88436 A12 1.86944 0.00000 -0.00000 0.00001 0.00001 1.86946 D1 -2.34747 -0.00194 0.00000 0.00000 0.00000 -2.34747 D2 -0.27557 -0.00088 0.00001 -0.00001 0.00000 -0.27557 D3 1.81788 -0.00087 0.00001 0.00001 0.00002 1.81790 D4 -0.27557 -0.00088 0.00001 -0.00001 0.00000 -0.27556 D5 1.79633 0.00018 0.00001 -0.00001 0.00000 1.79634 D6 -2.39340 0.00019 0.00001 0.00000 0.00002 -2.39338 D7 1.81788 -0.00087 0.00001 0.00001 0.00002 1.81790 D8 -2.39340 0.00019 0.00001 0.00000 0.00002 -2.39339 D9 -0.29995 0.00020 0.00001 0.00002 0.00003 -0.29992 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000031 0.001800 YES RMS Displacement 0.000012 0.001200 YES Predicted change in Energy=-5.734975D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0916 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5404 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0922 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0912 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0916 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0922 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0912 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.7257 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.3374 -DE/DX = 0.0007 ! ! A3 A(1,2,6) 107.9661 -DE/DX = -0.0006 ! ! A4 A(3,2,5) 111.3038 -DE/DX = 0.0003 ! ! A5 A(3,2,6) 112.0986 -DE/DX = -0.0003 ! ! A6 A(5,2,6) 107.1111 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.726 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.3038 -DE/DX = 0.0003 ! ! A9 A(2,3,8) 112.0986 -DE/DX = -0.0003 ! ! A10 A(4,3,7) 106.337 -DE/DX = 0.0007 ! ! A11 A(4,3,8) 107.9661 -DE/DX = -0.0006 ! ! A12 A(7,3,8) 107.1112 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -134.5002 -DE/DX = -0.0019 ! ! D2 D(1,2,3,7) -15.7891 -DE/DX = -0.0009 ! ! D3 D(1,2,3,8) 104.1569 -DE/DX = -0.0009 ! ! D4 D(5,2,3,4) -15.7888 -DE/DX = -0.0009 ! ! D5 D(5,2,3,7) 102.9223 -DE/DX = 0.0002 ! ! D6 D(5,2,3,8) -137.1317 -DE/DX = 0.0002 ! ! D7 D(6,2,3,4) 104.157 -DE/DX = -0.0009 ! ! D8 D(6,2,3,7) -137.1319 -DE/DX = 0.0002 ! ! D9 D(6,2,3,8) -17.1859 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00083414 RMS(Int)= 0.00126424 Iteration 2 RMS(Cart)= 0.00000110 RMS(Int)= 0.00126424 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126424 Iteration 1 RMS(Cart)= 0.00048963 RMS(Int)= 0.00074224 Iteration 2 RMS(Cart)= 0.00028750 RMS(Int)= 0.00082731 Iteration 3 RMS(Cart)= 0.00016882 RMS(Int)= 0.00094198 Iteration 4 RMS(Cart)= 0.00009913 RMS(Int)= 0.00102440 Iteration 5 RMS(Cart)= 0.00005821 RMS(Int)= 0.00107674 Iteration 6 RMS(Cart)= 0.00003418 RMS(Int)= 0.00110863 Iteration 7 RMS(Cart)= 0.00002007 RMS(Int)= 0.00112771 Iteration 8 RMS(Cart)= 0.00001179 RMS(Int)= 0.00113904 Iteration 9 RMS(Cart)= 0.00000692 RMS(Int)= 0.00114572 Iteration 10 RMS(Cart)= 0.00000406 RMS(Int)= 0.00114967 Iteration 11 RMS(Cart)= 0.00000239 RMS(Int)= 0.00115198 Iteration 12 RMS(Cart)= 0.00000140 RMS(Int)= 0.00115335 Iteration 13 RMS(Cart)= 0.00000082 RMS(Int)= 0.00115415 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.516171 -0.936365 1.303322 2 6 0 0.003991 -0.001897 1.084531 3 6 0 1.434375 0.001898 1.656304 4 1 0 1.660396 0.936363 2.173370 5 1 0 -0.600418 0.793325 1.526481 6 1 0 -0.008196 0.148484 0.003782 7 1 0 1.567594 -0.793322 2.393111 8 1 0 2.188189 -0.148484 0.881752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091635 0.000000 3 C 2.193071 1.540434 0.000000 4 H 3.000255 2.193075 1.091635 0.000000 5 H 1.746060 1.092249 2.187143 2.355886 0.000000 6 H 1.767410 1.091230 2.198483 2.848168 1.756463 7 H 2.355882 2.187142 1.092249 1.746055 2.822902 8 H 2.848164 2.198484 1.091230 1.767409 3.013140 6 7 8 6 H 0.000000 7 H 3.013139 0.000000 8 H 2.383931 1.756463 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.2453128 19.7005981 19.6548372 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0697496996 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.69D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000533 -0.000426 -0.001334 Rot= 1.000000 0.000036 -0.000000 -0.000089 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8547139993 A.U. after 6 cycles NFock= 6 Conv=0.30D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000954078 -0.001081203 -0.002381495 2 6 -0.000997446 0.001695929 0.002445888 3 6 -0.000963430 -0.001695954 0.002459605 4 1 0.000950358 0.001081235 -0.002382895 5 1 0.000003198 0.000161628 -0.000115480 6 1 0.000013918 -0.000168387 0.000040313 7 1 0.000077124 -0.000161563 -0.000085715 8 1 -0.000037800 0.000168314 0.000019780 ------------------------------------------------------------------- Cartesian Forces: Max 0.002459605 RMS 0.001213603 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002234274 RMS 0.000660040 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 453 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01139 0.05205 0.05306 0.05394 0.15969 Eigenvalues --- 0.16000 0.16000 0.16000 0.16068 0.16561 Eigenvalues --- 0.28287 0.34632 0.34636 0.34636 0.34636 Eigenvalues --- 0.34641 0.354991000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.31596097D-06 EMin= 1.13862270D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00373332 RMS(Int)= 0.00001121 Iteration 2 RMS(Cart)= 0.00001033 RMS(Int)= 0.00000223 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000223 Iteration 1 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000075 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06289 -0.00001 0.00000 -0.00002 -0.00002 2.06287 R2 2.91100 0.00003 0.00000 0.00028 0.00028 2.91128 R3 2.06405 0.00007 0.00000 -0.00005 -0.00005 2.06400 R4 2.06213 -0.00006 0.00000 -0.00000 -0.00000 2.06212 R5 2.06289 -0.00001 0.00000 -0.00002 -0.00002 2.06287 R6 2.06405 0.00007 0.00000 -0.00005 -0.00005 2.06400 R7 2.06212 -0.00006 0.00000 -0.00000 -0.00000 2.06212 A1 1.94999 -0.00000 0.00000 0.00005 0.00005 1.95004 A2 1.85299 0.00079 0.00000 0.00325 0.00324 1.85623 A3 1.88720 -0.00075 0.00000 -0.00328 -0.00328 1.88392 A4 1.94105 0.00044 0.00000 0.00185 0.00185 1.94290 A5 1.95804 -0.00043 0.00000 -0.00167 -0.00167 1.95637 A6 1.86944 -0.00001 0.00000 -0.00006 -0.00006 1.86938 A7 1.95000 -0.00000 0.00000 0.00005 0.00005 1.95004 A8 1.94105 0.00044 0.00000 0.00185 0.00185 1.94290 A9 1.95805 -0.00043 0.00000 -0.00167 -0.00167 1.95637 A10 1.85299 0.00079 0.00000 0.00325 0.00324 1.85623 A11 1.88719 -0.00075 0.00000 -0.00328 -0.00328 1.88391 A12 1.86944 -0.00001 0.00000 -0.00007 -0.00006 1.86938 D1 -2.33875 -0.00223 0.00000 0.00000 0.00000 -2.33874 D2 -0.27161 -0.00095 0.00000 0.00536 0.00536 -0.26625 D3 1.82182 -0.00095 0.00000 0.00542 0.00542 1.82723 D4 -0.27160 -0.00095 0.00000 0.00536 0.00536 -0.26624 D5 1.79554 0.00034 0.00000 0.01071 0.01071 1.80625 D6 -2.39422 0.00034 0.00000 0.01077 0.01077 -2.38345 D7 1.82182 -0.00095 0.00000 0.00542 0.00542 1.82724 D8 -2.39423 0.00034 0.00000 0.01077 0.01077 -2.38345 D9 -0.30080 0.00034 0.00000 0.01083 0.01083 -0.28997 Item Value Threshold Converged? Maximum Force 0.000134 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.008538 0.001800 NO RMS Displacement 0.003733 0.001200 NO Predicted change in Energy=-3.648238D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.517437 -0.935552 1.304484 2 6 0 0.003341 -0.001382 1.085951 3 6 0 1.433866 0.001382 1.657781 4 1 0 1.660512 0.935550 2.175084 5 1 0 -0.600557 0.796896 1.522997 6 1 0 -0.006620 0.143966 0.004492 7 1 0 1.570097 -0.796893 2.390683 8 1 0 2.186558 -0.143966 0.881180 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091623 0.000000 3 C 2.193228 1.540584 0.000000 4 H 3.000405 2.193232 1.091623 0.000000 5 H 1.748152 1.092222 2.188581 2.357302 0.000000 6 H 1.765296 1.091229 2.197429 2.849106 1.756399 7 H 2.357298 2.188581 1.092222 1.748147 2.829272 8 H 2.849102 2.197430 1.091229 1.765296 3.010841 6 7 8 6 H 0.000000 7 H 3.010841 0.000000 8 H 2.379395 1.756399 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.2502289 19.6925638 19.6558357 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0679147135 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.69D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000608 0.000479 0.001521 Rot= 1.000000 -0.000040 0.000000 0.000100 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8547176538 A.U. after 6 cycles NFock= 6 Conv=0.46D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000819108 -0.000934099 -0.002039300 2 6 -0.000820517 0.001425395 0.002038997 3 6 -0.000811137 -0.001425392 0.002042861 4 1 0.000812253 0.000934125 -0.002041952 5 1 0.000001041 0.000000453 0.000000660 6 1 0.000000869 -0.000001221 -0.000000434 7 1 -0.000001343 -0.000000422 -0.000000098 8 1 -0.000000273 0.000001160 -0.000000734 ------------------------------------------------------------------- Cartesian Forces: Max 0.002042861 RMS 0.001023263 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001888611 RMS 0.000555537 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 453 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.65D-06 DEPred=-3.65D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.52D-02 DXNew= 5.0454D-01 7.5614D-02 Trust test= 1.00D+00 RLast= 2.52D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01137 0.05224 0.05305 0.05375 0.15969 Eigenvalues --- 0.16000 0.16000 0.16000 0.16068 0.16563 Eigenvalues --- 0.28287 0.34632 0.34636 0.34636 0.34636 Eigenvalues --- 0.34641 0.355001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13657962D-02 Quartic linear search produced a step of 0.00135. Iteration 1 RMS(Cart)= 0.00001202 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06287 0.00000 -0.00000 0.00000 0.00000 2.06287 R2 2.91128 -0.00000 0.00000 -0.00000 -0.00000 2.91128 R3 2.06400 0.00000 -0.00000 0.00000 0.00000 2.06400 R4 2.06212 0.00000 -0.00000 0.00000 0.00000 2.06212 R5 2.06287 0.00000 -0.00000 0.00000 0.00000 2.06287 R6 2.06400 0.00000 -0.00000 0.00000 0.00000 2.06400 R7 2.06212 0.00000 -0.00000 0.00000 0.00000 2.06212 A1 1.95004 -0.00001 0.00000 -0.00002 -0.00002 1.95002 A2 1.85623 0.00064 0.00000 0.00001 0.00001 1.85625 A3 1.88392 -0.00061 -0.00000 0.00000 0.00000 1.88392 A4 1.94290 0.00034 0.00000 -0.00001 -0.00000 1.94289 A5 1.95637 -0.00034 -0.00000 0.00000 -0.00000 1.95637 A6 1.86938 0.00000 -0.00000 0.00001 0.00001 1.86939 A7 1.95004 -0.00001 0.00000 -0.00002 -0.00002 1.95002 A8 1.94290 0.00034 0.00000 -0.00001 -0.00000 1.94289 A9 1.95637 -0.00034 -0.00000 0.00000 -0.00000 1.95637 A10 1.85623 0.00064 0.00000 0.00001 0.00001 1.85624 A11 1.88391 -0.00061 -0.00000 0.00000 0.00000 1.88391 A12 1.86938 0.00000 -0.00000 0.00001 0.00001 1.86939 D1 -2.33874 -0.00189 0.00000 0.00000 0.00000 -2.33874 D2 -0.26625 -0.00086 0.00001 -0.00001 0.00000 -0.26625 D3 1.82723 -0.00085 0.00001 0.00001 0.00002 1.82725 D4 -0.26624 -0.00086 0.00001 -0.00001 0.00000 -0.26624 D5 1.80625 0.00017 0.00001 -0.00001 0.00000 1.80626 D6 -2.38345 0.00018 0.00001 0.00000 0.00002 -2.38343 D7 1.82724 -0.00085 0.00001 0.00001 0.00002 1.82725 D8 -2.38345 0.00018 0.00001 0.00000 0.00002 -2.38344 D9 -0.28997 0.00019 0.00001 0.00002 0.00003 -0.28994 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000030 0.001800 YES RMS Displacement 0.000012 0.001200 YES Predicted change in Energy=-5.580135D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0916 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5406 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0922 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0912 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0916 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0922 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0912 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.7289 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.3543 -DE/DX = 0.0006 ! ! A3 A(1,2,6) 107.9404 -DE/DX = -0.0006 ! ! A4 A(3,2,5) 111.3198 -DE/DX = 0.0003 ! ! A5 A(3,2,6) 112.0918 -DE/DX = -0.0003 ! ! A6 A(5,2,6) 107.1074 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.7292 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.3198 -DE/DX = 0.0003 ! ! A9 A(2,3,8) 112.0919 -DE/DX = -0.0003 ! ! A10 A(4,3,7) 106.3539 -DE/DX = 0.0006 ! ! A11 A(4,3,8) 107.9403 -DE/DX = -0.0006 ! ! A12 A(7,3,8) 107.1075 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -134.0002 -DE/DX = -0.0019 ! ! D2 D(1,2,3,7) -15.2549 -DE/DX = -0.0009 ! ! D3 D(1,2,3,8) 104.6927 -DE/DX = -0.0008 ! ! D4 D(5,2,3,4) -15.2546 -DE/DX = -0.0009 ! ! D5 D(5,2,3,7) 103.4907 -DE/DX = 0.0002 ! ! D6 D(5,2,3,8) -136.5617 -DE/DX = 0.0002 ! ! D7 D(6,2,3,4) 104.6929 -DE/DX = -0.0008 ! ! D8 D(6,2,3,7) -136.5618 -DE/DX = 0.0002 ! ! D9 D(6,2,3,8) -16.6142 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00083361 RMS(Int)= 0.00126423 Iteration 2 RMS(Cart)= 0.00000110 RMS(Int)= 0.00126423 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126423 Iteration 1 RMS(Cart)= 0.00048930 RMS(Int)= 0.00074221 Iteration 2 RMS(Cart)= 0.00028730 RMS(Int)= 0.00082728 Iteration 3 RMS(Cart)= 0.00016870 RMS(Int)= 0.00094194 Iteration 4 RMS(Cart)= 0.00009906 RMS(Int)= 0.00102435 Iteration 5 RMS(Cart)= 0.00005817 RMS(Int)= 0.00107669 Iteration 6 RMS(Cart)= 0.00003416 RMS(Int)= 0.00110857 Iteration 7 RMS(Cart)= 0.00002006 RMS(Int)= 0.00112765 Iteration 8 RMS(Cart)= 0.00001178 RMS(Int)= 0.00113897 Iteration 9 RMS(Cart)= 0.00000692 RMS(Int)= 0.00114566 Iteration 10 RMS(Cart)= 0.00000406 RMS(Int)= 0.00114960 Iteration 11 RMS(Cart)= 0.00000238 RMS(Int)= 0.00115192 Iteration 12 RMS(Cart)= 0.00000140 RMS(Int)= 0.00115328 Iteration 13 RMS(Cart)= 0.00000082 RMS(Int)= 0.00115408 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.517927 -0.934519 1.307197 2 6 0 0.003851 -0.001846 1.084684 3 6 0 1.434372 0.001847 1.656511 4 1 0 1.658997 0.934518 2.177388 5 1 0 -0.599270 0.796434 1.522797 6 1 0 -0.007911 0.143584 0.003252 7 1 0 1.569303 -0.796431 2.389652 8 1 0 2.188348 -0.143584 0.881172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091624 0.000000 3 C 2.193233 1.540581 0.000000 4 H 2.998254 2.193237 1.091624 0.000000 5 H 1.746225 1.092222 2.187453 2.355276 0.000000 6 H 1.767114 1.091229 2.198530 2.851495 1.756399 7 H 2.355272 2.187452 1.092222 1.746220 2.826901 8 H 2.851491 2.198530 1.091229 1.767114 3.011002 6 7 8 6 H 0.000000 7 H 3.011002 0.000000 8 H 2.382595 1.756399 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.2516128 19.6968802 19.6516848 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0680593729 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.69D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000532 -0.000431 -0.001332 Rot= 1.000000 0.000036 -0.000000 -0.000090 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8546746220 A.U. after 6 cycles NFock= 6 Conv=0.30D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000930599 -0.001067107 -0.002322193 2 6 -0.000973352 0.001676005 0.002387068 3 6 -0.000940340 -0.001676030 0.002400390 4 1 0.000926482 0.001067139 -0.002323737 5 1 0.000003296 0.000161168 -0.000116466 6 1 0.000013904 -0.000168386 0.000041083 7 1 0.000077728 -0.000161109 -0.000086499 8 1 -0.000038319 0.000168321 0.000020355 ------------------------------------------------------------------- Cartesian Forces: Max 0.002400390 RMS 0.001187494 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002183683 RMS 0.000645220 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 454 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01136 0.05207 0.05305 0.05391 0.15969 Eigenvalues --- 0.16000 0.16000 0.16000 0.16068 0.16563 Eigenvalues --- 0.28287 0.34632 0.34636 0.34636 0.34636 Eigenvalues --- 0.34641 0.355001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.35075261D-06 EMin= 1.13637090D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00374445 RMS(Int)= 0.00001128 Iteration 2 RMS(Cart)= 0.00001040 RMS(Int)= 0.00000225 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000225 Iteration 1 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000075 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06287 -0.00001 0.00000 -0.00002 -0.00002 2.06285 R2 2.91128 0.00003 0.00000 0.00028 0.00028 2.91155 R3 2.06400 0.00007 0.00000 -0.00005 -0.00005 2.06395 R4 2.06212 -0.00006 0.00000 -0.00000 -0.00000 2.06212 R5 2.06287 -0.00001 0.00000 -0.00002 -0.00002 2.06285 R6 2.06400 0.00007 0.00000 -0.00005 -0.00005 2.06395 R7 2.06212 -0.00006 0.00000 -0.00000 -0.00000 2.06212 A1 1.95005 -0.00000 0.00000 0.00005 0.00005 1.95009 A2 1.85329 0.00077 0.00000 0.00326 0.00325 1.85654 A3 1.88675 -0.00074 0.00000 -0.00329 -0.00329 1.88346 A4 1.94132 0.00043 0.00000 0.00186 0.00185 1.94318 A5 1.95793 -0.00042 0.00000 -0.00168 -0.00168 1.95625 A6 1.86938 -0.00001 0.00000 -0.00006 -0.00006 1.86931 A7 1.95005 -0.00000 0.00000 0.00005 0.00005 1.95010 A8 1.94133 0.00043 0.00000 0.00186 0.00185 1.94318 A9 1.95793 -0.00042 0.00000 -0.00168 -0.00168 1.95625 A10 1.85328 0.00077 0.00000 0.00326 0.00325 1.85653 A11 1.88675 -0.00074 0.00000 -0.00329 -0.00329 1.88346 A12 1.86938 -0.00001 0.00000 -0.00006 -0.00006 1.86932 D1 -2.33002 -0.00218 0.00000 0.00000 0.00000 -2.33002 D2 -0.26228 -0.00093 0.00000 0.00537 0.00538 -0.25691 D3 1.83117 -0.00092 0.00000 0.00543 0.00543 1.83660 D4 -0.26228 -0.00093 0.00000 0.00537 0.00538 -0.25690 D5 1.80546 0.00033 0.00000 0.01075 0.01075 1.81621 D6 -2.38427 0.00033 0.00000 0.01081 0.01081 -2.37347 D7 1.83117 -0.00092 0.00000 0.00543 0.00543 1.83661 D8 -2.38428 0.00033 0.00000 0.01081 0.01081 -2.37347 D9 -0.29082 0.00034 0.00000 0.01087 0.01087 -0.27996 Item Value Threshold Converged? Maximum Force 0.000134 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.008564 0.001800 NO RMS Displacement 0.003744 0.001200 NO Predicted change in Energy=-3.665916D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.519198 -0.933696 1.308359 2 6 0 0.003202 -0.001323 1.086106 3 6 0 1.433860 0.001324 1.657989 4 1 0 1.659117 0.933694 2.179106 5 1 0 -0.599390 0.800004 1.519292 6 1 0 -0.006338 0.139052 0.003986 7 1 0 1.571806 -0.800000 2.387195 8 1 0 2.186703 -0.139052 0.880619 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091613 0.000000 3 C 2.193386 1.540727 0.000000 4 H 2.998400 2.193390 1.091613 0.000000 5 H 1.748324 1.092196 2.188889 2.356710 0.000000 6 H 1.764993 1.091229 2.197468 2.852428 1.756337 7 H 2.356706 2.188889 1.092195 1.748320 2.833260 8 H 2.852424 2.197469 1.091229 1.764993 3.008661 6 7 8 6 H 0.000000 7 H 3.008661 0.000000 8 H 2.378078 1.756337 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.2564092 19.6888702 19.6528267 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0662680890 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.69D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000609 0.000486 0.001523 Rot= 1.000000 -0.000041 0.000000 0.000101 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8546782940 A.U. after 6 cycles NFock= 6 Conv=0.46D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000794914 -0.000917586 -0.001979195 2 6 -0.000796198 0.001400108 0.001978940 3 6 -0.000787356 -0.001400106 0.001982593 4 1 0.000788342 0.000917610 -0.001981721 5 1 0.000001029 0.000000458 0.000000644 6 1 0.000000855 -0.000001193 -0.000000437 7 1 -0.000001328 -0.000000430 -0.000000103 8 1 -0.000000258 0.000001140 -0.000000720 ------------------------------------------------------------------- Cartesian Forces: Max 0.001982593 RMS 0.000995890 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001836356 RMS 0.000540156 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 454 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.67D-06 DEPred=-3.67D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.53D-02 DXNew= 5.0454D-01 7.5869D-02 Trust test= 1.00D+00 RLast= 2.53D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.05226 0.05304 0.05372 0.15969 Eigenvalues --- 0.16000 0.16000 0.16000 0.16069 0.16564 Eigenvalues --- 0.28288 0.34632 0.34636 0.34636 0.34636 Eigenvalues --- 0.34641 0.355011000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13440558D-02 Quartic linear search produced a step of 0.00133. Iteration 1 RMS(Cart)= 0.00001182 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06285 0.00000 -0.00000 0.00000 0.00000 2.06285 R2 2.91155 -0.00000 0.00000 -0.00000 -0.00000 2.91155 R3 2.06395 0.00000 -0.00000 0.00000 0.00000 2.06395 R4 2.06212 0.00000 -0.00000 0.00000 0.00000 2.06212 R5 2.06285 0.00000 -0.00000 0.00000 0.00000 2.06285 R6 2.06395 0.00000 -0.00000 0.00000 0.00000 2.06395 R7 2.06212 0.00000 -0.00000 0.00000 0.00000 2.06212 A1 1.95009 -0.00001 0.00000 -0.00002 -0.00002 1.95007 A2 1.85654 0.00062 0.00000 0.00001 0.00001 1.85655 A3 1.88346 -0.00060 -0.00000 0.00000 0.00000 1.88346 A4 1.94318 0.00033 0.00000 -0.00001 -0.00000 1.94317 A5 1.95625 -0.00033 -0.00000 0.00000 -0.00000 1.95624 A6 1.86931 0.00000 -0.00000 0.00001 0.00001 1.86933 A7 1.95010 -0.00001 0.00000 -0.00002 -0.00002 1.95008 A8 1.94318 0.00033 0.00000 -0.00001 -0.00000 1.94317 A9 1.95625 -0.00033 -0.00000 0.00000 -0.00000 1.95625 A10 1.85653 0.00062 0.00000 0.00001 0.00001 1.85655 A11 1.88346 -0.00060 -0.00000 0.00000 0.00000 1.88346 A12 1.86932 0.00000 -0.00000 0.00001 0.00001 1.86933 D1 -2.33002 -0.00184 0.00000 0.00000 0.00000 -2.33002 D2 -0.25691 -0.00083 0.00001 -0.00001 0.00000 -0.25690 D3 1.83660 -0.00083 0.00001 0.00001 0.00002 1.83662 D4 -0.25690 -0.00083 0.00001 -0.00001 0.00000 -0.25690 D5 1.81621 0.00017 0.00001 -0.00001 0.00000 1.81621 D6 -2.37347 0.00018 0.00001 0.00000 0.00002 -2.37345 D7 1.83661 -0.00083 0.00001 0.00001 0.00002 1.83662 D8 -2.37347 0.00018 0.00001 0.00000 0.00002 -2.37345 D9 -0.27996 0.00019 0.00001 0.00002 0.00003 -0.27993 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000029 0.001800 YES RMS Displacement 0.000012 0.001200 YES Predicted change in Energy=-5.420993D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0916 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5407 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0922 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0912 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0916 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0922 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0912 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.732 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.372 -DE/DX = 0.0006 ! ! A3 A(1,2,6) 107.9141 -DE/DX = -0.0006 ! ! A4 A(3,2,5) 111.3359 -DE/DX = 0.0003 ! ! A5 A(3,2,6) 112.0847 -DE/DX = -0.0003 ! ! A6 A(5,2,6) 107.1038 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.7323 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.3359 -DE/DX = 0.0003 ! ! A9 A(2,3,8) 112.0847 -DE/DX = -0.0003 ! ! A10 A(4,3,7) 106.3716 -DE/DX = 0.0006 ! ! A11 A(4,3,8) 107.914 -DE/DX = -0.0006 ! ! A12 A(7,3,8) 107.1039 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -133.5002 -DE/DX = -0.0018 ! ! D2 D(1,2,3,7) -14.7197 -DE/DX = -0.0008 ! ! D3 D(1,2,3,8) 105.2296 -DE/DX = -0.0008 ! ! D4 D(5,2,3,4) -14.7194 -DE/DX = -0.0008 ! ! D5 D(5,2,3,7) 104.0611 -DE/DX = 0.0002 ! ! D6 D(5,2,3,8) -135.9896 -DE/DX = 0.0002 ! ! D7 D(6,2,3,4) 105.2298 -DE/DX = -0.0008 ! ! D8 D(6,2,3,7) -135.9897 -DE/DX = 0.0002 ! ! D9 D(6,2,3,8) -16.0404 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00083307 RMS(Int)= 0.00126421 Iteration 2 RMS(Cart)= 0.00000110 RMS(Int)= 0.00126421 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126421 Iteration 1 RMS(Cart)= 0.00048897 RMS(Int)= 0.00074218 Iteration 2 RMS(Cart)= 0.00028710 RMS(Int)= 0.00082725 Iteration 3 RMS(Cart)= 0.00016857 RMS(Int)= 0.00094191 Iteration 4 RMS(Cart)= 0.00009898 RMS(Int)= 0.00102431 Iteration 5 RMS(Cart)= 0.00005812 RMS(Int)= 0.00107663 Iteration 6 RMS(Cart)= 0.00003413 RMS(Int)= 0.00110851 Iteration 7 RMS(Cart)= 0.00002004 RMS(Int)= 0.00112759 Iteration 8 RMS(Cart)= 0.00001177 RMS(Int)= 0.00113891 Iteration 9 RMS(Cart)= 0.00000691 RMS(Int)= 0.00114560 Iteration 10 RMS(Cart)= 0.00000406 RMS(Int)= 0.00114953 Iteration 11 RMS(Cart)= 0.00000238 RMS(Int)= 0.00115185 Iteration 12 RMS(Cart)= 0.00000140 RMS(Int)= 0.00115322 Iteration 13 RMS(Cart)= 0.00000082 RMS(Int)= 0.00115402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.519682 -0.932653 1.311069 2 6 0 0.003710 -0.001792 1.084841 3 6 0 1.434365 0.001793 1.656722 4 1 0 1.657599 0.932652 2.181403 5 1 0 -0.598112 0.799537 1.519091 6 1 0 -0.007627 0.138665 0.002748 7 1 0 1.571018 -0.799534 2.386168 8 1 0 2.188490 -0.138666 0.880611 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091614 0.000000 3 C 2.193391 1.540725 0.000000 4 H 2.996230 2.193394 1.091614 0.000000 5 H 1.746399 1.092196 2.187761 2.354698 0.000000 6 H 1.766813 1.091230 2.198569 2.854808 1.756337 7 H 2.354694 2.187761 1.092195 1.746394 2.830897 8 H 2.854804 2.198569 1.091229 1.766812 3.008825 6 7 8 6 H 0.000000 7 H 3.008825 0.000000 8 H 2.381279 1.756337 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.2577480 19.6932213 19.6486436 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0664103041 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.69D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000531 -0.000436 -0.001329 Rot= 1.000000 0.000036 -0.000000 -0.000091 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8546363674 A.U. after 6 cycles NFock= 6 Conv=0.30D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000906505 -0.001051681 -0.002261342 2 6 -0.000948617 0.001654071 0.002326698 3 6 -0.000916645 -0.001654098 0.002339609 4 1 0.000901986 0.001051712 -0.002263035 5 1 0.000003394 0.000160698 -0.000117445 6 1 0.000013889 -0.000168382 0.000041859 7 1 0.000078329 -0.000160644 -0.000087277 8 1 -0.000038841 0.000168323 0.000020933 ------------------------------------------------------------------- Cartesian Forces: Max 0.002339609 RMS 0.001160489 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002131506 RMS 0.000629941 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 455 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01134 0.05208 0.05304 0.05388 0.15969 Eigenvalues --- 0.16000 0.16000 0.16000 0.16069 0.16564 Eigenvalues --- 0.28288 0.34632 0.34636 0.34636 0.34636 Eigenvalues --- 0.34641 0.355011000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.38480676D-06 EMin= 1.13419968D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00375525 RMS(Int)= 0.00001135 Iteration 2 RMS(Cart)= 0.00001047 RMS(Int)= 0.00000226 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000226 Iteration 1 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000075 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06285 -0.00001 0.00000 -0.00002 -0.00002 2.06283 R2 2.91155 0.00003 0.00000 0.00027 0.00027 2.91182 R3 2.06395 0.00007 0.00000 -0.00005 -0.00005 2.06390 R4 2.06212 -0.00006 0.00000 0.00000 0.00000 2.06213 R5 2.06285 -0.00001 0.00000 -0.00002 -0.00002 2.06283 R6 2.06395 0.00007 0.00000 -0.00005 -0.00005 2.06390 R7 2.06212 -0.00006 0.00000 0.00000 0.00000 2.06213 A1 1.95010 -0.00000 0.00000 0.00005 0.00004 1.95014 A2 1.85360 0.00075 0.00000 0.00327 0.00326 1.85686 A3 1.88629 -0.00072 0.00000 -0.00330 -0.00330 1.88299 A4 1.94161 0.00042 0.00000 0.00186 0.00186 1.94346 A5 1.95780 -0.00041 0.00000 -0.00169 -0.00169 1.95611 A6 1.86931 -0.00001 0.00000 -0.00006 -0.00006 1.86926 A7 1.95011 -0.00000 0.00000 0.00005 0.00004 1.95015 A8 1.94161 0.00042 0.00000 0.00186 0.00186 1.94346 A9 1.95780 -0.00041 0.00000 -0.00169 -0.00169 1.95612 A10 1.85359 0.00075 0.00000 0.00327 0.00326 1.85686 A11 1.88629 -0.00072 0.00000 -0.00330 -0.00330 1.88299 A12 1.86931 -0.00001 0.00000 -0.00006 -0.00006 1.86926 D1 -2.32129 -0.00213 0.00000 0.00000 0.00000 -2.32129 D2 -0.25294 -0.00090 0.00000 0.00539 0.00539 -0.24755 D3 1.84054 -0.00090 0.00000 0.00545 0.00545 1.84599 D4 -0.25294 -0.00090 0.00000 0.00539 0.00539 -0.24754 D5 1.81541 0.00033 0.00000 0.01078 0.01078 1.82620 D6 -2.37429 0.00033 0.00000 0.01084 0.01084 -2.36345 D7 1.84054 -0.00090 0.00000 0.00545 0.00545 1.84600 D8 -2.37429 0.00033 0.00000 0.01084 0.01084 -2.36345 D9 -0.28081 0.00033 0.00000 0.01091 0.01090 -0.26991 Item Value Threshold Converged? Maximum Force 0.000134 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.008590 0.001800 NO RMS Displacement 0.003755 0.001200 NO Predicted change in Energy=-3.683232D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.520958 -0.931819 1.312232 2 6 0 0.003063 -0.001261 1.086266 3 6 0 1.433851 0.001262 1.658200 4 1 0 1.657722 0.931817 2.183125 5 1 0 -0.598213 0.803104 1.515564 6 1 0 -0.006058 0.134120 0.003505 7 1 0 1.573522 -0.803101 2.383683 8 1 0 2.186831 -0.134120 0.880077 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091603 0.000000 3 C 2.193539 1.540867 0.000000 4 H 2.996371 2.193543 1.091603 0.000000 5 H 1.748505 1.092169 2.189196 2.356150 0.000000 6 H 1.764685 1.091230 2.197500 2.855736 1.756278 7 H 2.356146 2.189196 1.092168 1.748500 2.837244 8 H 2.855732 2.197501 1.091230 1.764685 3.006443 6 7 8 6 H 0.000000 7 H 3.006443 0.000000 8 H 2.376782 1.756278 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.2624197 19.6852394 19.6499319 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0646645344 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.69D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000609 0.000493 0.001524 Rot= 1.000000 -0.000041 0.000000 0.000103 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8546400565 A.U. after 6 cycles NFock= 6 Conv=0.45D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000770118 -0.000899744 -0.001917597 2 6 -0.000771276 0.001372790 0.001917391 3 6 -0.000762986 -0.001372790 0.001920828 4 1 0.000763838 0.000899766 -0.001919995 5 1 0.000001018 0.000000463 0.000000627 6 1 0.000000839 -0.000001164 -0.000000440 7 1 -0.000001310 -0.000000437 -0.000000109 8 1 -0.000000242 0.000001117 -0.000000706 ------------------------------------------------------------------- Cartesian Forces: Max 0.001920828 RMS 0.000967628 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001782550 RMS 0.000524320 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 455 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.69D-06 DEPred=-3.68D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.54D-02 DXNew= 5.0454D-01 7.6117D-02 Trust test= 1.00D+00 RLast= 2.54D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01132 0.05227 0.05303 0.05369 0.15969 Eigenvalues --- 0.16000 0.16000 0.16000 0.16069 0.16566 Eigenvalues --- 0.28289 0.34632 0.34636 0.34636 0.34636 Eigenvalues --- 0.34641 0.355031000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13231399D-02 Quartic linear search produced a step of 0.00131. Iteration 1 RMS(Cart)= 0.00001160 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06283 0.00000 -0.00000 0.00000 0.00000 2.06283 R2 2.91182 -0.00000 0.00000 -0.00001 -0.00000 2.91181 R3 2.06390 0.00000 -0.00000 0.00000 0.00000 2.06390 R4 2.06213 0.00000 0.00000 0.00000 0.00000 2.06213 R5 2.06283 0.00000 -0.00000 0.00000 0.00000 2.06283 R6 2.06390 0.00000 -0.00000 0.00000 0.00000 2.06390 R7 2.06213 0.00000 0.00000 0.00000 0.00000 2.06213 A1 1.95014 -0.00001 0.00000 -0.00002 -0.00002 1.95012 A2 1.85686 0.00060 0.00000 0.00001 0.00001 1.85688 A3 1.88299 -0.00058 -0.00000 0.00000 0.00000 1.88299 A4 1.94346 0.00032 0.00000 -0.00001 -0.00000 1.94346 A5 1.95611 -0.00032 -0.00000 0.00000 -0.00000 1.95611 A6 1.86926 0.00000 -0.00000 0.00001 0.00001 1.86927 A7 1.95015 -0.00001 0.00000 -0.00002 -0.00002 1.95013 A8 1.94346 0.00032 0.00000 -0.00001 -0.00000 1.94346 A9 1.95612 -0.00032 -0.00000 0.00000 -0.00000 1.95611 A10 1.85686 0.00060 0.00000 0.00001 0.00001 1.85687 A11 1.88299 -0.00058 -0.00000 0.00000 0.00000 1.88299 A12 1.86926 0.00000 -0.00000 0.00001 0.00001 1.86927 D1 -2.32129 -0.00178 0.00000 0.00000 0.00000 -2.32129 D2 -0.24755 -0.00081 0.00001 -0.00001 0.00000 -0.24755 D3 1.84599 -0.00080 0.00001 0.00001 0.00002 1.84601 D4 -0.24754 -0.00081 0.00001 -0.00001 0.00000 -0.24754 D5 1.82620 0.00016 0.00001 -0.00001 0.00000 1.82620 D6 -2.36345 0.00017 0.00001 0.00000 0.00002 -2.36343 D7 1.84600 -0.00080 0.00001 0.00001 0.00002 1.84601 D8 -2.36345 0.00017 0.00001 0.00000 0.00002 -2.36343 D9 -0.26991 0.00018 0.00001 0.00002 0.00003 -0.26988 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000029 0.001800 YES RMS Displacement 0.000012 0.001200 YES Predicted change in Energy=-5.257656D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0916 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5409 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0922 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0912 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0916 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0922 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0912 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.735 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.3904 -DE/DX = 0.0006 ! ! A3 A(1,2,6) 107.8872 -DE/DX = -0.0006 ! ! A4 A(3,2,5) 111.3522 -DE/DX = 0.0003 ! ! A5 A(3,2,6) 112.0771 -DE/DX = -0.0003 ! ! A6 A(5,2,6) 107.1004 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.7353 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.3522 -DE/DX = 0.0003 ! ! A9 A(2,3,8) 112.0772 -DE/DX = -0.0003 ! ! A10 A(4,3,7) 106.39 -DE/DX = 0.0006 ! ! A11 A(4,3,8) 107.8872 -DE/DX = -0.0006 ! ! A12 A(7,3,8) 107.1005 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -133.0002 -DE/DX = -0.0018 ! ! D2 D(1,2,3,7) -14.1835 -DE/DX = -0.0008 ! ! D3 D(1,2,3,8) 105.7676 -DE/DX = -0.0008 ! ! D4 D(5,2,3,4) -14.1832 -DE/DX = -0.0008 ! ! D5 D(5,2,3,7) 104.6335 -DE/DX = 0.0002 ! ! D6 D(5,2,3,8) -135.4154 -DE/DX = 0.0002 ! ! D7 D(6,2,3,4) 105.7678 -DE/DX = -0.0008 ! ! D8 D(6,2,3,7) -135.4155 -DE/DX = 0.0002 ! ! D9 D(6,2,3,8) -15.4645 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00083252 RMS(Int)= 0.00126419 Iteration 2 RMS(Cart)= 0.00000111 RMS(Int)= 0.00126419 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126419 Iteration 1 RMS(Cart)= 0.00048864 RMS(Int)= 0.00074215 Iteration 2 RMS(Cart)= 0.00028689 RMS(Int)= 0.00082722 Iteration 3 RMS(Cart)= 0.00016845 RMS(Int)= 0.00094187 Iteration 4 RMS(Cart)= 0.00009891 RMS(Int)= 0.00102426 Iteration 5 RMS(Cart)= 0.00005808 RMS(Int)= 0.00107658 Iteration 6 RMS(Cart)= 0.00003410 RMS(Int)= 0.00110846 Iteration 7 RMS(Cart)= 0.00002002 RMS(Int)= 0.00112753 Iteration 8 RMS(Cart)= 0.00001176 RMS(Int)= 0.00113885 Iteration 9 RMS(Cart)= 0.00000690 RMS(Int)= 0.00114553 Iteration 10 RMS(Cart)= 0.00000405 RMS(Int)= 0.00114947 Iteration 11 RMS(Cart)= 0.00000238 RMS(Int)= 0.00115179 Iteration 12 RMS(Cart)= 0.00000140 RMS(Int)= 0.00115315 Iteration 13 RMS(Cart)= 0.00000082 RMS(Int)= 0.00115395 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.521435 -0.930766 1.314939 2 6 0 0.003570 -0.001736 1.085003 3 6 0 1.434354 0.001736 1.656936 4 1 0 1.656201 0.930765 2.185414 5 1 0 -0.596941 0.802633 1.515363 6 1 0 -0.007345 0.133729 0.002268 7 1 0 1.572740 -0.802630 2.382660 8 1 0 2.188616 -0.133730 0.880069 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091604 0.000000 3 C 2.193544 1.540864 0.000000 4 H 2.994182 2.193548 1.091604 0.000000 5 H 1.746581 1.092169 2.188068 2.354153 0.000000 6 H 1.766506 1.091231 2.198601 2.858108 1.756277 7 H 2.354149 2.188068 1.092169 1.746577 2.834889 8 H 2.858104 2.198601 1.091230 1.766505 3.006610 6 7 8 6 H 0.000000 7 H 3.006610 0.000000 8 H 2.379983 1.756278 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.2637130 19.6896249 19.6457168 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0648041998 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.69D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000530 -0.000440 -0.001327 Rot= 1.000000 0.000037 -0.000000 -0.000092 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8545992676 A.U. after 6 cycles NFock= 6 Conv=0.30D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000881816 -0.001034919 -0.002198997 2 6 -0.000923265 0.001630122 0.002264831 3 6 -0.000892367 -0.001630150 0.002277317 4 1 0.000876892 0.001034951 -0.002200844 5 1 0.000003491 0.000160218 -0.000118416 6 1 0.000013873 -0.000168374 0.000042640 7 1 0.000078927 -0.000160168 -0.000088048 8 1 -0.000039366 0.000168320 0.000021516 ------------------------------------------------------------------- Cartesian Forces: Max 0.002277317 RMS 0.001132606 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002077780 RMS 0.000614213 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 456 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01132 0.05210 0.05303 0.05386 0.15969 Eigenvalues --- 0.16000 0.16000 0.16000 0.16069 0.16566 Eigenvalues --- 0.28289 0.34632 0.34636 0.34636 0.34636 Eigenvalues --- 0.34641 0.355031000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.41807979D-06 EMin= 1.13211103D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00376571 RMS(Int)= 0.00001141 Iteration 2 RMS(Cart)= 0.00001053 RMS(Int)= 0.00000227 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000227 Iteration 1 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000074 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06283 -0.00001 0.00000 -0.00002 -0.00002 2.06281 R2 2.91181 0.00002 0.00000 0.00026 0.00026 2.91207 R3 2.06390 0.00007 0.00000 -0.00005 -0.00005 2.06385 R4 2.06213 -0.00006 0.00000 0.00000 0.00000 2.06213 R5 2.06283 -0.00001 0.00000 -0.00002 -0.00002 2.06281 R6 2.06390 0.00007 0.00000 -0.00005 -0.00005 2.06385 R7 2.06213 -0.00006 0.00000 0.00000 0.00000 2.06213 A1 1.95015 -0.00000 0.00000 0.00005 0.00004 1.95019 A2 1.85392 0.00073 0.00000 0.00328 0.00327 1.85720 A3 1.88582 -0.00070 0.00000 -0.00331 -0.00331 1.88251 A4 1.94189 0.00042 0.00000 0.00186 0.00186 1.94375 A5 1.95767 -0.00040 0.00000 -0.00169 -0.00169 1.95598 A6 1.86925 -0.00001 0.00000 -0.00006 -0.00006 1.86920 A7 1.95016 -0.00000 0.00000 0.00005 0.00004 1.95020 A8 1.94189 0.00042 0.00000 0.00186 0.00186 1.94375 A9 1.95767 -0.00040 0.00000 -0.00169 -0.00169 1.95598 A10 1.85392 0.00073 0.00000 0.00328 0.00327 1.85719 A11 1.88582 -0.00070 0.00000 -0.00331 -0.00331 1.88251 A12 1.86925 -0.00001 0.00000 -0.00006 -0.00006 1.86920 D1 -2.31257 -0.00208 0.00000 0.00000 0.00000 -2.31256 D2 -0.24358 -0.00088 0.00000 0.00541 0.00541 -0.23817 D3 1.84993 -0.00088 0.00000 0.00547 0.00547 1.85540 D4 -0.24358 -0.00088 0.00000 0.00541 0.00541 -0.23817 D5 1.82540 0.00032 0.00000 0.01082 0.01082 1.83622 D6 -2.36427 0.00032 0.00000 0.01088 0.01088 -2.35339 D7 1.84993 -0.00088 0.00000 0.00547 0.00547 1.85540 D8 -2.36427 0.00032 0.00000 0.01088 0.01088 -2.35339 D9 -0.27076 0.00033 0.00000 0.01094 0.01094 -0.25982 Item Value Threshold Converged? Maximum Force 0.000134 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.008614 0.001800 NO RMS Displacement 0.003765 0.001200 NO Predicted change in Energy=-3.700165D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.522716 -0.929921 1.316102 2 6 0 0.002924 -0.001197 1.086430 3 6 0 1.433839 0.001198 1.658415 4 1 0 1.656327 0.929920 2.187140 5 1 0 -0.597023 0.806197 1.511815 6 1 0 -0.005779 0.129171 0.003049 7 1 0 1.575245 -0.806194 2.380146 8 1 0 2.186944 -0.129171 0.879555 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091593 0.000000 3 C 2.193688 1.541003 0.000000 4 H 2.994319 2.193692 1.091593 0.000000 5 H 1.748694 1.092142 2.189501 2.355623 0.000000 6 H 1.764372 1.091232 2.197524 2.859030 1.756220 7 H 2.355618 2.189501 1.092141 1.748690 2.841223 8 H 2.859026 2.197525 1.091232 1.764371 3.004187 6 7 8 6 H 0.000000 7 H 3.004186 0.000000 8 H 2.375508 1.756220 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.2682550 19.6816748 19.6471546 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0631057267 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.69D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000610 0.000500 0.001526 Rot= 1.000000 -0.000042 0.000000 0.000104 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8546029735 A.U. after 6 cycles NFock= 6 Conv=0.44D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000744742 -0.000880570 -0.001854561 2 6 -0.000745772 0.001343438 0.001854407 3 6 -0.000738046 -0.001343439 0.001857621 4 1 0.000738765 0.000880590 -0.001856829 5 1 0.000001006 0.000000468 0.000000609 6 1 0.000000823 -0.000001135 -0.000000442 7 1 -0.000001292 -0.000000444 -0.000000114 8 1 -0.000000226 0.000001092 -0.000000692 ------------------------------------------------------------------- Cartesian Forces: Max 0.001857621 RMS 0.000938496 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001727233 RMS 0.000508040 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 456 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.71D-06 DEPred=-3.70D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.55D-02 DXNew= 5.0454D-01 7.6359D-02 Trust test= 1.00D+00 RLast= 2.55D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01130 0.05229 0.05302 0.05366 0.15969 Eigenvalues --- 0.16000 0.16000 0.16000 0.16069 0.16567 Eigenvalues --- 0.28290 0.34631 0.34636 0.34636 0.34636 Eigenvalues --- 0.34641 0.355041000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13030650D-02 Quartic linear search produced a step of 0.00128. Iteration 1 RMS(Cart)= 0.00001137 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06281 0.00000 -0.00000 0.00000 0.00000 2.06281 R2 2.91207 -0.00000 0.00000 -0.00001 -0.00000 2.91207 R3 2.06385 0.00000 -0.00000 0.00000 0.00000 2.06385 R4 2.06213 0.00000 0.00000 0.00000 0.00000 2.06213 R5 2.06281 0.00000 -0.00000 0.00000 0.00000 2.06281 R6 2.06385 0.00000 -0.00000 0.00000 0.00000 2.06385 R7 2.06213 0.00000 0.00000 0.00000 0.00000 2.06213 A1 1.95019 -0.00001 0.00000 -0.00002 -0.00002 1.95017 A2 1.85720 0.00058 0.00000 0.00001 0.00001 1.85721 A3 1.88251 -0.00056 -0.00000 0.00000 0.00000 1.88251 A4 1.94375 0.00031 0.00000 -0.00001 -0.00000 1.94374 A5 1.95598 -0.00031 -0.00000 0.00000 -0.00000 1.95598 A6 1.86920 0.00000 -0.00000 0.00001 0.00001 1.86921 A7 1.95020 -0.00001 0.00000 -0.00002 -0.00002 1.95018 A8 1.94375 0.00031 0.00000 -0.00001 -0.00000 1.94374 A9 1.95598 -0.00031 -0.00000 0.00000 -0.00000 1.95598 A10 1.85719 0.00058 0.00000 0.00001 0.00001 1.85720 A11 1.88251 -0.00056 -0.00000 0.00000 0.00000 1.88251 A12 1.86920 0.00000 -0.00000 0.00001 0.00001 1.86921 D1 -2.31256 -0.00173 0.00000 0.00000 0.00000 -2.31256 D2 -0.23817 -0.00078 0.00001 -0.00001 0.00000 -0.23817 D3 1.85540 -0.00078 0.00001 0.00001 0.00001 1.85541 D4 -0.23817 -0.00078 0.00001 -0.00001 0.00000 -0.23817 D5 1.83622 0.00016 0.00001 -0.00001 0.00000 1.83623 D6 -2.35339 0.00017 0.00001 0.00000 0.00002 -2.35337 D7 1.85540 -0.00078 0.00001 0.00001 0.00001 1.85542 D8 -2.35339 0.00017 0.00001 0.00000 0.00002 -2.35338 D9 -0.25982 0.00017 0.00001 0.00001 0.00003 -0.25979 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000028 0.001800 YES RMS Displacement 0.000011 0.001200 YES Predicted change in Energy=-5.090236D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0916 -DE/DX = 0.0 ! ! R2 R(2,3) 1.541 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0921 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0912 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0916 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0921 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0912 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.7378 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.4096 -DE/DX = 0.0006 ! ! A3 A(1,2,6) 107.8598 -DE/DX = -0.0006 ! ! A4 A(3,2,5) 111.3686 -DE/DX = 0.0003 ! ! A5 A(3,2,6) 112.0693 -DE/DX = -0.0003 ! ! A6 A(5,2,6) 107.0972 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.7381 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.3686 -DE/DX = 0.0003 ! ! A9 A(2,3,8) 112.0693 -DE/DX = -0.0003 ! ! A10 A(4,3,7) 106.4092 -DE/DX = 0.0006 ! ! A11 A(4,3,8) 107.8598 -DE/DX = -0.0006 ! ! A12 A(7,3,8) 107.0972 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -132.5002 -DE/DX = -0.0017 ! ! D2 D(1,2,3,7) -13.6463 -DE/DX = -0.0008 ! ! D3 D(1,2,3,8) 106.3065 -DE/DX = -0.0008 ! ! D4 D(5,2,3,4) -13.6461 -DE/DX = -0.0008 ! ! D5 D(5,2,3,7) 105.2078 -DE/DX = 0.0002 ! ! D6 D(5,2,3,8) -134.8394 -DE/DX = 0.0002 ! ! D7 D(6,2,3,4) 106.3067 -DE/DX = -0.0008 ! ! D8 D(6,2,3,7) -134.8394 -DE/DX = 0.0002 ! ! D9 D(6,2,3,8) -14.8866 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00083197 RMS(Int)= 0.00126418 Iteration 2 RMS(Cart)= 0.00000111 RMS(Int)= 0.00126418 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126418 Iteration 1 RMS(Cart)= 0.00048830 RMS(Int)= 0.00074212 Iteration 2 RMS(Cart)= 0.00028669 RMS(Int)= 0.00082719 Iteration 3 RMS(Cart)= 0.00016833 RMS(Int)= 0.00094183 Iteration 4 RMS(Cart)= 0.00009883 RMS(Int)= 0.00102422 Iteration 5 RMS(Cart)= 0.00005803 RMS(Int)= 0.00107654 Iteration 6 RMS(Cart)= 0.00003407 RMS(Int)= 0.00110841 Iteration 7 RMS(Cart)= 0.00002001 RMS(Int)= 0.00112748 Iteration 8 RMS(Cart)= 0.00001175 RMS(Int)= 0.00113879 Iteration 9 RMS(Cart)= 0.00000690 RMS(Int)= 0.00114548 Iteration 10 RMS(Cart)= 0.00000405 RMS(Int)= 0.00114941 Iteration 11 RMS(Cart)= 0.00000238 RMS(Int)= 0.00115173 Iteration 12 RMS(Cart)= 0.00000140 RMS(Int)= 0.00115309 Iteration 13 RMS(Cart)= 0.00000082 RMS(Int)= 0.00115389 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.523185 -0.928859 1.318806 2 6 0 0.003430 -0.001676 1.085169 3 6 0 1.434341 0.001677 1.657153 4 1 0 1.654804 0.928858 2.189423 5 1 0 -0.595759 0.805722 1.511613 6 1 0 -0.007065 0.128776 0.001814 7 1 0 1.574469 -0.805719 2.379128 8 1 0 2.188727 -0.128777 0.879546 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091594 0.000000 3 C 2.193692 1.541000 0.000000 4 H 2.992110 2.193696 1.091595 0.000000 5 H 1.746772 1.092142 2.188373 2.353640 0.000000 6 H 1.766194 1.091232 2.198625 2.861393 1.756220 7 H 2.353636 2.188373 1.092142 1.746768 2.838875 8 H 2.861389 2.198626 1.091232 1.766194 3.004356 6 7 8 6 H 0.000000 7 H 3.004356 0.000000 8 H 2.378708 1.756220 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.2695020 19.6860942 19.6429078 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0632427379 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.69D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000529 -0.000445 -0.001324 Rot= 1.000000 0.000037 -0.000000 -0.000093 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8545633541 A.U. after 6 cycles NFock= 6 Conv=0.30D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000856555 -0.001016821 -0.002135210 2 6 -0.000897316 0.001604154 0.002201521 3 6 -0.000867525 -0.001604183 0.002213568 4 1 0.000851220 0.001016854 -0.002137217 5 1 0.000003586 0.000159728 -0.000119379 6 1 0.000013855 -0.000168363 0.000043427 7 1 0.000079520 -0.000159682 -0.000088812 8 1 -0.000039896 0.000168312 0.000022102 ------------------------------------------------------------------- Cartesian Forces: Max 0.002213568 RMS 0.001103864 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002022545 RMS 0.000598049 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 457 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01130 0.05212 0.05302 0.05383 0.15969 Eigenvalues --- 0.16000 0.16000 0.16000 0.16069 0.16567 Eigenvalues --- 0.28290 0.34631 0.34636 0.34636 0.34636 Eigenvalues --- 0.34641 0.355041000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.45053021D-06 EMin= 1.13010658D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00377581 RMS(Int)= 0.00001148 Iteration 2 RMS(Cart)= 0.00001060 RMS(Int)= 0.00000229 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000229 Iteration 1 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000074 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06281 -0.00001 0.00000 -0.00002 -0.00002 2.06279 R2 2.91207 0.00002 0.00000 0.00025 0.00025 2.91232 R3 2.06385 0.00007 0.00000 -0.00005 -0.00005 2.06380 R4 2.06213 -0.00006 0.00000 0.00000 0.00000 2.06213 R5 2.06281 -0.00001 0.00000 -0.00002 -0.00002 2.06280 R6 2.06385 0.00007 0.00000 -0.00005 -0.00005 2.06380 R7 2.06213 -0.00006 0.00000 0.00000 0.00000 2.06213 A1 1.95020 -0.00000 0.00000 0.00004 0.00004 1.95024 A2 1.85426 0.00071 0.00000 0.00329 0.00328 1.85754 A3 1.88535 -0.00068 0.00000 -0.00332 -0.00332 1.88202 A4 1.94218 0.00041 0.00000 0.00186 0.00186 1.94404 A5 1.95753 -0.00039 0.00000 -0.00170 -0.00170 1.95583 A6 1.86920 -0.00001 0.00000 -0.00005 -0.00005 1.86914 A7 1.95021 -0.00000 0.00000 0.00004 0.00004 1.95025 A8 1.94218 0.00041 0.00000 0.00186 0.00186 1.94404 A9 1.95753 -0.00039 0.00000 -0.00170 -0.00170 1.95583 A10 1.85425 0.00071 0.00000 0.00329 0.00328 1.85754 A11 1.88534 -0.00068 0.00000 -0.00332 -0.00332 1.88202 A12 1.86920 -0.00001 0.00000 -0.00005 -0.00005 1.86914 D1 -2.30384 -0.00202 0.00000 0.00000 0.00000 -2.30384 D2 -0.23421 -0.00085 0.00000 0.00542 0.00543 -0.22878 D3 1.85934 -0.00085 0.00000 0.00549 0.00549 1.86482 D4 -0.23420 -0.00085 0.00000 0.00542 0.00543 -0.22878 D5 1.83543 0.00032 0.00000 0.01085 0.01085 1.84628 D6 -2.35421 0.00032 0.00000 0.01091 0.01091 -2.34330 D7 1.85934 -0.00085 0.00000 0.00549 0.00549 1.86483 D8 -2.35422 0.00032 0.00000 0.01091 0.01091 -2.34330 D9 -0.26067 0.00032 0.00000 0.01097 0.01097 -0.24970 Item Value Threshold Converged? Maximum Force 0.000134 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.008638 0.001800 NO RMS Displacement 0.003775 0.001200 NO Predicted change in Energy=-3.716694D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.524471 -0.928003 1.319968 2 6 0 0.002786 -0.001130 1.086598 3 6 0 1.433823 0.001131 1.658632 4 1 0 1.654933 0.928002 2.191151 5 1 0 -0.595821 0.809282 1.508045 6 1 0 -0.005502 0.124205 0.002618 7 1 0 1.576973 -0.809279 2.376587 8 1 0 2.187040 -0.124206 0.879052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091584 0.000000 3 C 2.193832 1.541135 0.000000 4 H 2.992243 2.193836 1.091584 0.000000 5 H 1.748892 1.092115 2.189803 2.355127 0.000000 6 H 1.764053 1.091234 2.197541 2.862309 1.756166 7 H 2.355123 2.189804 1.092114 1.748888 2.845195 8 H 2.862305 2.197542 1.091234 1.764053 3.001891 6 7 8 6 H 0.000000 7 H 3.001891 0.000000 8 H 2.374255 1.756166 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.2739093 19.6781797 19.6444981 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0615933114 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.69D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000610 0.000507 0.001527 Rot= 1.000000 -0.000042 0.000000 0.000106 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8545670763 A.U. after 6 cycles NFock= 6 Conv=0.44D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000718810 -0.000860063 -0.001790142 2 6 -0.000719711 0.001312051 0.001790044 3 6 -0.000712559 -0.001312054 0.001793031 4 1 0.000713143 0.000860083 -0.001792280 5 1 0.000000994 0.000000473 0.000000590 6 1 0.000000805 -0.000001105 -0.000000445 7 1 -0.000001272 -0.000000450 -0.000000119 8 1 -0.000000210 0.000001065 -0.000000678 ------------------------------------------------------------------- Cartesian Forces: Max 0.001793031 RMS 0.000908513 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001670446 RMS 0.000491329 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 457 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.72D-06 DEPred=-3.72D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.55D-02 DXNew= 5.0454D-01 7.6594D-02 Trust test= 1.00D+00 RLast= 2.55D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01128 0.05230 0.05301 0.05364 0.15969 Eigenvalues --- 0.16000 0.16000 0.16000 0.16070 0.16568 Eigenvalues --- 0.28291 0.34631 0.34636 0.34636 0.34636 Eigenvalues --- 0.34641 0.355051000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.12838451D-02 Quartic linear search produced a step of 0.00126. Iteration 1 RMS(Cart)= 0.00001114 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06279 0.00000 -0.00000 0.00000 0.00000 2.06280 R2 2.91232 -0.00000 0.00000 -0.00001 -0.00001 2.91232 R3 2.06380 0.00000 -0.00000 0.00000 0.00000 2.06380 R4 2.06213 0.00000 0.00000 0.00000 0.00000 2.06213 R5 2.06280 0.00000 -0.00000 0.00000 0.00000 2.06280 R6 2.06380 0.00000 -0.00000 0.00000 0.00000 2.06380 R7 2.06213 0.00000 0.00000 0.00000 0.00000 2.06213 A1 1.95024 -0.00001 0.00000 -0.00002 -0.00002 1.95022 A2 1.85754 0.00057 0.00000 0.00001 0.00001 1.85756 A3 1.88202 -0.00054 -0.00000 0.00000 0.00000 1.88202 A4 1.94404 0.00030 0.00000 -0.00001 -0.00000 1.94403 A5 1.95583 -0.00030 -0.00000 0.00000 -0.00000 1.95583 A6 1.86914 0.00000 -0.00000 0.00001 0.00001 1.86916 A7 1.95025 -0.00001 0.00000 -0.00002 -0.00002 1.95023 A8 1.94404 0.00030 0.00000 -0.00001 -0.00000 1.94403 A9 1.95583 -0.00030 -0.00000 0.00000 -0.00000 1.95583 A10 1.85754 0.00057 0.00000 0.00001 0.00001 1.85755 A11 1.88202 -0.00054 -0.00000 0.00000 0.00000 1.88202 A12 1.86914 0.00000 -0.00000 0.00001 0.00001 1.86916 D1 -2.30384 -0.00167 0.00000 0.00000 0.00000 -2.30384 D2 -0.22878 -0.00076 0.00001 -0.00000 0.00000 -0.22878 D3 1.86482 -0.00075 0.00001 0.00001 0.00001 1.86484 D4 -0.22878 -0.00076 0.00001 -0.00000 0.00000 -0.22878 D5 1.84628 0.00015 0.00001 -0.00001 0.00000 1.84628 D6 -2.34330 0.00016 0.00001 0.00000 0.00002 -2.34329 D7 1.86483 -0.00075 0.00001 0.00001 0.00001 1.86484 D8 -2.34330 0.00016 0.00001 0.00000 0.00002 -2.34329 D9 -0.24970 0.00017 0.00001 0.00001 0.00003 -0.24967 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000027 0.001800 YES RMS Displacement 0.000011 0.001200 YES Predicted change in Energy=-4.918845D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0916 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5411 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0921 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0912 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0916 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0921 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0912 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.7406 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.4294 -DE/DX = 0.0006 ! ! A3 A(1,2,6) 107.8319 -DE/DX = -0.0005 ! ! A4 A(3,2,5) 111.3851 -DE/DX = 0.0003 ! ! A5 A(3,2,6) 112.061 -DE/DX = -0.0003 ! ! A6 A(5,2,6) 107.0941 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.7409 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.3851 -DE/DX = 0.0003 ! ! A9 A(2,3,8) 112.0611 -DE/DX = -0.0003 ! ! A10 A(4,3,7) 106.4291 -DE/DX = 0.0006 ! ! A11 A(4,3,8) 107.8319 -DE/DX = -0.0005 ! ! A12 A(7,3,8) 107.0941 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -132.0002 -DE/DX = -0.0017 ! ! D2 D(1,2,3,7) -13.1083 -DE/DX = -0.0008 ! ! D3 D(1,2,3,8) 106.8465 -DE/DX = -0.0008 ! ! D4 D(5,2,3,4) -13.108 -DE/DX = -0.0008 ! ! D5 D(5,2,3,7) 105.7839 -DE/DX = 0.0002 ! ! D6 D(5,2,3,8) -134.2614 -DE/DX = 0.0002 ! ! D7 D(6,2,3,4) 106.8467 -DE/DX = -0.0008 ! ! D8 D(6,2,3,7) -134.2614 -DE/DX = 0.0002 ! ! D9 D(6,2,3,8) -14.3067 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00083141 RMS(Int)= 0.00126416 Iteration 2 RMS(Cart)= 0.00000111 RMS(Int)= 0.00126416 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126416 Iteration 1 RMS(Cart)= 0.00048796 RMS(Int)= 0.00074210 Iteration 2 RMS(Cart)= 0.00028648 RMS(Int)= 0.00082716 Iteration 3 RMS(Cart)= 0.00016820 RMS(Int)= 0.00094180 Iteration 4 RMS(Cart)= 0.00009876 RMS(Int)= 0.00102418 Iteration 5 RMS(Cart)= 0.00005799 RMS(Int)= 0.00107649 Iteration 6 RMS(Cart)= 0.00003405 RMS(Int)= 0.00110836 Iteration 7 RMS(Cart)= 0.00001999 RMS(Int)= 0.00112743 Iteration 8 RMS(Cart)= 0.00001174 RMS(Int)= 0.00113874 Iteration 9 RMS(Cart)= 0.00000689 RMS(Int)= 0.00114542 Iteration 10 RMS(Cart)= 0.00000405 RMS(Int)= 0.00114936 Iteration 11 RMS(Cart)= 0.00000238 RMS(Int)= 0.00115167 Iteration 12 RMS(Cart)= 0.00000140 RMS(Int)= 0.00115304 Iteration 13 RMS(Cart)= 0.00000082 RMS(Int)= 0.00115384 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.524934 -0.926931 1.322669 2 6 0 0.003291 -0.001614 1.085340 3 6 0 1.434324 0.001615 1.657373 4 1 0 1.653407 0.926930 2.193427 5 1 0 -0.594565 0.808802 1.507842 6 1 0 -0.006787 0.123807 0.001384 7 1 0 1.576203 -0.808799 2.375573 8 1 0 2.188821 -0.123807 0.879043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091585 0.000000 3 C 2.193836 1.541132 0.000000 4 H 2.990015 2.193840 1.091585 0.000000 5 H 1.746971 1.092115 2.188676 2.353159 0.000000 6 H 1.765877 1.091235 2.198642 2.864664 1.756166 7 H 2.353155 2.188676 1.092115 1.746967 2.842855 8 H 2.864660 2.198643 1.091235 1.765877 3.002064 6 7 8 6 H 0.000000 7 H 3.002063 0.000000 8 H 2.377455 1.756165 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.2751096 19.6826327 19.6402197 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0617275650 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.69D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000528 -0.000450 -0.001322 Rot= 1.000000 0.000038 -0.000000 -0.000094 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8545286574 A.U. after 6 cycles NFock= 6 Conv=0.30D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000830745 -0.000997386 -0.002070041 2 6 -0.000870795 0.001576167 0.002136824 3 6 -0.000842141 -0.001576196 0.002148419 4 1 0.000824993 0.000997420 -0.002072211 5 1 0.000003680 0.000159228 -0.000120334 6 1 0.000013837 -0.000168347 0.000044219 7 1 0.000080109 -0.000159184 -0.000089568 8 1 -0.000040428 0.000168299 0.000022692 ------------------------------------------------------------------- Cartesian Forces: Max 0.002148419 RMS 0.001074283 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001965841 RMS 0.000581462 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 458 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01128 0.05213 0.05302 0.05380 0.15969 Eigenvalues --- 0.16000 0.16000 0.16000 0.16070 0.16568 Eigenvalues --- 0.28291 0.34631 0.34636 0.34636 0.34636 Eigenvalues --- 0.34641 0.355051000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.48211910D-06 EMin= 1.12818774D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00378555 RMS(Int)= 0.00001154 Iteration 2 RMS(Cart)= 0.00001066 RMS(Int)= 0.00000230 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000230 Iteration 1 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000074 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06280 -0.00001 0.00000 -0.00002 -0.00002 2.06278 R2 2.91232 0.00002 0.00000 0.00025 0.00025 2.91256 R3 2.06380 0.00007 0.00000 -0.00005 -0.00005 2.06375 R4 2.06213 -0.00006 0.00000 0.00000 0.00000 2.06214 R5 2.06280 -0.00001 0.00000 -0.00002 -0.00002 2.06278 R6 2.06380 0.00007 0.00000 -0.00005 -0.00005 2.06375 R7 2.06213 -0.00006 0.00000 0.00000 0.00000 2.06214 A1 1.95025 -0.00000 0.00000 0.00004 0.00004 1.95029 A2 1.85461 0.00069 0.00000 0.00330 0.00330 1.85790 A3 1.88486 -0.00067 0.00000 -0.00333 -0.00333 1.88153 A4 1.94246 0.00040 0.00000 0.00186 0.00186 1.94433 A5 1.95739 -0.00038 0.00000 -0.00170 -0.00171 1.95568 A6 1.86914 -0.00001 0.00000 -0.00005 -0.00005 1.86909 A7 1.95025 -0.00000 0.00000 0.00004 0.00004 1.95029 A8 1.94246 0.00040 0.00000 0.00186 0.00186 1.94433 A9 1.95739 -0.00038 0.00000 -0.00170 -0.00171 1.95569 A10 1.85460 0.00069 0.00000 0.00330 0.00330 1.85790 A11 1.88486 -0.00067 0.00000 -0.00333 -0.00333 1.88153 A12 1.86914 -0.00001 0.00000 -0.00005 -0.00005 1.86909 D1 -2.29511 -0.00197 0.00000 0.00000 0.00000 -2.29511 D2 -0.22482 -0.00083 0.00000 0.00544 0.00544 -0.21938 D3 1.86876 -0.00083 0.00000 0.00550 0.00550 1.87426 D4 -0.22481 -0.00083 0.00000 0.00544 0.00544 -0.21937 D5 1.84548 0.00031 0.00000 0.01088 0.01088 1.85636 D6 -2.34413 0.00031 0.00000 0.01094 0.01094 -2.33318 D7 1.86876 -0.00083 0.00000 0.00550 0.00550 1.87427 D8 -2.34413 0.00031 0.00000 0.01094 0.01094 -2.33318 D9 -0.25055 0.00031 0.00000 0.01101 0.01100 -0.23955 Item Value Threshold Converged? Maximum Force 0.000134 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.008661 0.001800 NO RMS Displacement 0.003785 0.001200 NO Predicted change in Energy=-3.732798D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.526223 -0.926065 1.323832 2 6 0 0.002648 -0.001060 1.086771 3 6 0 1.433804 0.001061 1.658852 4 1 0 1.653540 0.926064 2.195158 5 1 0 -0.594607 0.812358 1.504254 6 1 0 -0.005227 0.119224 0.002212 7 1 0 1.578707 -0.812355 2.373003 8 1 0 2.187121 -0.119225 0.878569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091575 0.000000 3 C 2.193971 1.541262 0.000000 4 H 2.990143 2.193975 1.091575 0.000000 5 H 1.749098 1.092087 2.190103 2.354664 0.000000 6 H 1.763730 1.091237 2.197551 2.865574 1.756113 7 H 2.354659 2.190104 1.092087 1.749094 2.849159 8 H 2.865569 2.197552 1.091237 1.763730 2.999556 6 7 8 6 H 0.000000 7 H 2.999556 0.000000 8 H 2.373025 1.756113 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.2793775 19.6747575 19.6419655 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0601288989 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.69D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000611 0.000514 0.001528 Rot= 1.000000 -0.000043 0.000000 0.000107 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8545323955 A.U. after 6 cycles NFock= 6 Conv=0.43D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000692345 -0.000838225 -0.001724400 2 6 -0.000693117 0.001278632 0.001724360 3 6 -0.000686547 -0.001278636 0.001727115 4 1 0.000686995 0.000838245 -0.001726407 5 1 0.000000981 0.000000478 0.000000570 6 1 0.000000787 -0.000001073 -0.000000447 7 1 -0.000001250 -0.000000455 -0.000000125 8 1 -0.000000194 0.000001035 -0.000000665 ------------------------------------------------------------------- Cartesian Forces: Max 0.001727115 RMS 0.000877699 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001612231 RMS 0.000474199 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 458 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.74D-06 DEPred=-3.73D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.56D-02 DXNew= 5.0454D-01 7.6822D-02 Trust test= 1.00D+00 RLast= 2.56D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01127 0.05232 0.05301 0.05361 0.15969 Eigenvalues --- 0.16000 0.16000 0.16000 0.16070 0.16570 Eigenvalues --- 0.28292 0.34631 0.34636 0.34636 0.34636 Eigenvalues --- 0.34641 0.355071000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.12654911D-02 Quartic linear search produced a step of 0.00124. Iteration 1 RMS(Cart)= 0.00001089 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06278 0.00000 -0.00000 0.00000 0.00000 2.06278 R2 2.91256 -0.00000 0.00000 -0.00001 -0.00001 2.91256 R3 2.06375 0.00000 -0.00000 0.00000 0.00000 2.06375 R4 2.06214 0.00000 0.00000 0.00000 0.00000 2.06214 R5 2.06278 0.00000 -0.00000 0.00000 0.00000 2.06278 R6 2.06375 0.00000 -0.00000 0.00000 0.00000 2.06375 R7 2.06214 0.00000 0.00000 0.00000 0.00000 2.06214 A1 1.95029 -0.00001 0.00000 -0.00002 -0.00002 1.95027 A2 1.85790 0.00055 0.00000 0.00001 0.00001 1.85792 A3 1.88153 -0.00052 -0.00000 0.00000 0.00000 1.88153 A4 1.94433 0.00029 0.00000 -0.00001 -0.00000 1.94432 A5 1.95568 -0.00029 -0.00000 0.00000 -0.00000 1.95568 A6 1.86909 0.00000 -0.00000 0.00001 0.00001 1.86911 A7 1.95029 -0.00001 0.00000 -0.00002 -0.00002 1.95028 A8 1.94433 0.00029 0.00000 -0.00001 -0.00000 1.94432 A9 1.95569 -0.00029 -0.00000 0.00000 -0.00000 1.95568 A10 1.85790 0.00055 0.00000 0.00001 0.00001 1.85791 A11 1.88153 -0.00052 -0.00000 0.00000 0.00000 1.88153 A12 1.86909 0.00000 -0.00000 0.00001 0.00001 1.86911 D1 -2.29511 -0.00161 0.00000 0.00000 0.00000 -2.29511 D2 -0.21938 -0.00073 0.00001 -0.00000 0.00000 -0.21937 D3 1.87426 -0.00072 0.00001 0.00001 0.00001 1.87428 D4 -0.21937 -0.00073 0.00001 -0.00000 0.00000 -0.21937 D5 1.85636 0.00015 0.00001 -0.00001 0.00000 1.85637 D6 -2.33318 0.00016 0.00001 0.00000 0.00002 -2.33317 D7 1.87427 -0.00073 0.00001 0.00001 0.00001 1.87428 D8 -2.33318 0.00016 0.00001 0.00000 0.00002 -2.33317 D9 -0.23955 0.00016 0.00001 0.00001 0.00003 -0.23952 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000026 0.001800 YES RMS Displacement 0.000011 0.001200 YES Predicted change in Energy=-4.743601D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0916 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5413 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0921 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0912 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0916 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0921 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0912 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.7432 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.45 -DE/DX = 0.0005 ! ! A3 A(1,2,6) 107.8036 -DE/DX = -0.0005 ! ! A4 A(3,2,5) 111.4017 -DE/DX = 0.0003 ! ! A5 A(3,2,6) 112.0524 -DE/DX = -0.0003 ! ! A6 A(5,2,6) 107.0912 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.7435 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.4017 -DE/DX = 0.0003 ! ! A9 A(2,3,8) 112.0525 -DE/DX = -0.0003 ! ! A10 A(4,3,7) 106.4496 -DE/DX = 0.0005 ! ! A11 A(4,3,8) 107.8036 -DE/DX = -0.0005 ! ! A12 A(7,3,8) 107.0912 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -131.5002 -DE/DX = -0.0016 ! ! D2 D(1,2,3,7) -12.5693 -DE/DX = -0.0007 ! ! D3 D(1,2,3,8) 107.3873 -DE/DX = -0.0007 ! ! D4 D(5,2,3,4) -12.569 -DE/DX = -0.0007 ! ! D5 D(5,2,3,7) 106.3619 -DE/DX = 0.0001 ! ! D6 D(5,2,3,8) -133.6815 -DE/DX = 0.0002 ! ! D7 D(6,2,3,4) 107.3876 -DE/DX = -0.0007 ! ! D8 D(6,2,3,7) -133.6816 -DE/DX = 0.0002 ! ! D9 D(6,2,3,8) -13.725 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00083085 RMS(Int)= 0.00126415 Iteration 2 RMS(Cart)= 0.00000111 RMS(Int)= 0.00126415 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126415 Iteration 1 RMS(Cart)= 0.00048762 RMS(Int)= 0.00074207 Iteration 2 RMS(Cart)= 0.00028628 RMS(Int)= 0.00082714 Iteration 3 RMS(Cart)= 0.00016808 RMS(Int)= 0.00094177 Iteration 4 RMS(Cart)= 0.00009868 RMS(Int)= 0.00102414 Iteration 5 RMS(Cart)= 0.00005794 RMS(Int)= 0.00107645 Iteration 6 RMS(Cart)= 0.00003402 RMS(Int)= 0.00110831 Iteration 7 RMS(Cart)= 0.00001997 RMS(Int)= 0.00112738 Iteration 8 RMS(Cart)= 0.00001173 RMS(Int)= 0.00113869 Iteration 9 RMS(Cart)= 0.00000689 RMS(Int)= 0.00114537 Iteration 10 RMS(Cart)= 0.00000404 RMS(Int)= 0.00114930 Iteration 11 RMS(Cart)= 0.00000237 RMS(Int)= 0.00115162 Iteration 12 RMS(Cart)= 0.00000139 RMS(Int)= 0.00115298 Iteration 13 RMS(Cart)= 0.00000082 RMS(Int)= 0.00115378 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.526680 -0.924983 1.326530 2 6 0 0.003152 -0.001550 1.085515 3 6 0 1.434304 0.001551 1.657595 4 1 0 1.652011 0.924982 2.197427 5 1 0 -0.593358 0.811875 1.504050 6 1 0 -0.006510 0.118821 0.000980 7 1 0 1.577943 -0.811872 2.371994 8 1 0 2.188899 -0.118822 0.878560 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091576 0.000000 3 C 2.193976 1.541260 0.000000 4 H 2.987897 2.193979 1.091577 0.000000 5 H 1.747179 1.092088 2.188976 2.352711 0.000000 6 H 1.765556 1.091238 2.198652 2.867921 1.756113 7 H 2.352706 2.188976 1.092087 1.747175 2.846828 8 H 2.867916 2.198653 1.091238 1.765556 2.999732 6 7 8 6 H 0.000000 7 H 2.999731 0.000000 8 H 2.376225 1.756113 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.2805305 19.6792437 19.6376556 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0602602927 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.69D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000527 -0.000454 -0.001319 Rot= 1.000000 0.000038 -0.000000 -0.000095 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8544952070 A.U. after 6 cycles NFock= 6 Conv=0.30D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000804410 -0.000976616 -0.002003546 2 6 -0.000843726 0.001546162 0.002070798 3 6 -0.000816238 -0.001546191 0.002081928 4 1 0.000798234 0.000976651 -0.002005885 5 1 0.000003773 0.000158718 -0.000121280 6 1 0.000013817 -0.000168327 0.000045016 7 1 0.000080693 -0.000158677 -0.000090318 8 1 -0.000040964 0.000168281 0.000023286 ------------------------------------------------------------------- Cartesian Forces: Max 0.002081928 RMS 0.001043882 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001907711 RMS 0.000564464 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 459 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01126 0.05215 0.05301 0.05377 0.15969 Eigenvalues --- 0.16000 0.16000 0.16000 0.16070 0.16570 Eigenvalues --- 0.28292 0.34631 0.34636 0.34636 0.34636 Eigenvalues --- 0.34641 0.355071000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.51280885D-06 EMin= 1.12635560D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00379491 RMS(Int)= 0.00001160 Iteration 2 RMS(Cart)= 0.00001072 RMS(Int)= 0.00000231 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000231 Iteration 1 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000074 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06278 -0.00001 0.00000 -0.00002 -0.00002 2.06276 R2 2.91256 0.00002 0.00000 0.00024 0.00024 2.91280 R3 2.06375 0.00007 0.00000 -0.00005 -0.00005 2.06369 R4 2.06214 -0.00006 0.00000 0.00001 0.00001 2.06215 R5 2.06278 -0.00001 0.00000 -0.00002 -0.00002 2.06276 R6 2.06375 0.00007 0.00000 -0.00005 -0.00005 2.06369 R7 2.06214 -0.00006 0.00000 0.00001 0.00001 2.06215 A1 1.95030 -0.00000 0.00000 0.00004 0.00004 1.95033 A2 1.85497 0.00067 0.00000 0.00331 0.00331 1.85827 A3 1.88437 -0.00065 0.00000 -0.00334 -0.00334 1.88102 A4 1.94275 0.00039 0.00000 0.00187 0.00186 1.94462 A5 1.95724 -0.00037 0.00000 -0.00171 -0.00171 1.95553 A6 1.86909 -0.00001 0.00000 -0.00005 -0.00005 1.86905 A7 1.95030 -0.00000 0.00000 0.00004 0.00004 1.95034 A8 1.94275 0.00039 0.00000 0.00187 0.00186 1.94462 A9 1.95724 -0.00037 0.00000 -0.00171 -0.00171 1.95553 A10 1.85496 0.00067 0.00000 0.00331 0.00331 1.85827 A11 1.88437 -0.00065 0.00000 -0.00334 -0.00334 1.88102 A12 1.86909 -0.00001 0.00000 -0.00005 -0.00005 1.86905 D1 -2.28639 -0.00191 0.00000 0.00000 0.00000 -2.28638 D2 -0.21541 -0.00080 0.00000 0.00546 0.00546 -0.20995 D3 1.87820 -0.00080 0.00000 0.00552 0.00552 1.88372 D4 -0.21541 -0.00080 0.00000 0.00546 0.00546 -0.20995 D5 1.85557 0.00031 0.00000 0.01091 0.01092 1.86648 D6 -2.33401 0.00031 0.00000 0.01098 0.01098 -2.32303 D7 1.87820 -0.00080 0.00000 0.00552 0.00552 1.88372 D8 -2.33401 0.00031 0.00000 0.01098 0.01098 -2.32303 D9 -0.24040 0.00031 0.00000 0.01104 0.01104 -0.22936 Item Value Threshold Converged? Maximum Force 0.000134 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.008682 0.001800 NO RMS Displacement 0.003794 0.001200 NO Predicted change in Energy=-3.748459D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.527973 -0.924106 1.327692 2 6 0 0.002511 -0.000988 1.086948 3 6 0 1.433782 0.000989 1.659075 4 1 0 1.652147 0.924105 2.199161 5 1 0 -0.593380 0.815426 1.500443 6 1 0 -0.004955 0.114227 0.001832 7 1 0 1.580445 -0.815423 2.369396 8 1 0 2.187185 -0.114228 0.878105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091567 0.000000 3 C 2.194106 1.541386 0.000000 4 H 2.988020 2.194109 1.091567 0.000000 5 H 1.749312 1.092060 2.190401 2.354232 0.000000 6 H 1.763403 1.091241 2.197553 2.868823 1.756063 7 H 2.354228 2.190401 1.092060 1.749308 2.853115 8 H 2.868819 2.197554 1.091241 1.763403 2.997183 6 7 8 6 H 0.000000 7 H 2.997182 0.000000 8 H 2.371819 1.756063 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.2846541 19.6714115 19.6395596 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0587140619 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.69D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000611 0.000521 0.001529 Rot= 1.000000 -0.000044 0.000000 0.000109 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8544989605 A.U. after 6 cycles NFock= 6 Conv=0.42D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000665373 -0.000815060 -0.001657395 2 6 -0.000666015 0.001243186 0.001657414 3 6 -0.000660034 -0.001243193 0.001659934 4 1 0.000660346 0.000815080 -0.001659270 5 1 0.000000968 0.000000484 0.000000549 6 1 0.000000767 -0.000001041 -0.000000450 7 1 -0.000001228 -0.000000460 -0.000000131 8 1 -0.000000177 0.000001004 -0.000000651 ------------------------------------------------------------------- Cartesian Forces: Max 0.001659934 RMS 0.000846076 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001552633 RMS 0.000456663 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 459 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.75D-06 DEPred=-3.75D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.57D-02 DXNew= 5.0454D-01 7.7042D-02 Trust test= 1.00D+00 RLast= 2.57D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01125 0.05234 0.05300 0.05357 0.15969 Eigenvalues --- 0.16000 0.16000 0.16000 0.16071 0.16572 Eigenvalues --- 0.28293 0.34631 0.34636 0.34636 0.34636 Eigenvalues --- 0.34641 0.355081000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.12480113D-02 Quartic linear search produced a step of 0.00121. Iteration 1 RMS(Cart)= 0.00001063 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06276 0.00000 -0.00000 0.00000 0.00000 2.06276 R2 2.91280 -0.00000 0.00000 -0.00001 -0.00001 2.91279 R3 2.06369 0.00000 -0.00000 0.00000 0.00000 2.06370 R4 2.06215 0.00000 0.00000 0.00000 0.00000 2.06215 R5 2.06276 0.00000 -0.00000 0.00000 0.00000 2.06276 R6 2.06369 0.00000 -0.00000 0.00000 0.00000 2.06369 R7 2.06215 0.00000 0.00000 0.00000 0.00000 2.06215 A1 1.95033 -0.00001 0.00000 -0.00002 -0.00002 1.95031 A2 1.85827 0.00052 0.00000 0.00001 0.00001 1.85829 A3 1.88102 -0.00051 -0.00000 0.00000 0.00000 1.88102 A4 1.94462 0.00028 0.00000 -0.00001 -0.00000 1.94461 A5 1.95553 -0.00028 -0.00000 0.00000 -0.00000 1.95553 A6 1.86905 0.00000 -0.00000 0.00001 0.00001 1.86906 A7 1.95034 -0.00001 0.00000 -0.00002 -0.00002 1.95032 A8 1.94462 0.00028 0.00000 -0.00001 -0.00000 1.94461 A9 1.95553 -0.00028 -0.00000 0.00000 -0.00000 1.95553 A10 1.85827 0.00052 0.00000 0.00001 0.00001 1.85828 A11 1.88102 -0.00051 -0.00000 0.00000 0.00000 1.88102 A12 1.86905 0.00000 -0.00000 0.00001 0.00001 1.86906 D1 -2.28638 -0.00155 0.00000 0.00000 0.00000 -2.28638 D2 -0.20995 -0.00070 0.00001 -0.00000 0.00000 -0.20995 D3 1.88372 -0.00070 0.00001 0.00001 0.00001 1.88373 D4 -0.20995 -0.00070 0.00001 -0.00000 0.00000 -0.20995 D5 1.86648 0.00014 0.00001 -0.00001 0.00000 1.86649 D6 -2.32303 0.00015 0.00001 0.00000 0.00002 -2.32302 D7 1.88372 -0.00070 0.00001 0.00001 0.00001 1.88374 D8 -2.32303 0.00015 0.00001 0.00000 0.00002 -2.32302 D9 -0.22936 0.00016 0.00001 0.00001 0.00003 -0.22933 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000025 0.001800 YES RMS Displacement 0.000011 0.001200 YES Predicted change in Energy=-4.564624D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0916 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5414 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0921 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0912 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0916 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0921 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0912 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.7457 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.4713 -DE/DX = 0.0005 ! ! A3 A(1,2,6) 107.7747 -DE/DX = -0.0005 ! ! A4 A(3,2,5) 111.4184 -DE/DX = 0.0003 ! ! A5 A(3,2,6) 112.0435 -DE/DX = -0.0003 ! ! A6 A(5,2,6) 107.0885 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.746 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.4184 -DE/DX = 0.0003 ! ! A9 A(2,3,8) 112.0436 -DE/DX = -0.0003 ! ! A10 A(4,3,7) 106.4709 -DE/DX = 0.0005 ! ! A11 A(4,3,8) 107.7747 -DE/DX = -0.0005 ! ! A12 A(7,3,8) 107.0884 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -131.0002 -DE/DX = -0.0016 ! ! D2 D(1,2,3,7) -12.0294 -DE/DX = -0.0007 ! ! D3 D(1,2,3,8) 107.9291 -DE/DX = -0.0007 ! ! D4 D(5,2,3,4) -12.0292 -DE/DX = -0.0007 ! ! D5 D(5,2,3,7) 106.9416 -DE/DX = 0.0001 ! ! D6 D(5,2,3,8) -133.0999 -DE/DX = 0.0001 ! ! D7 D(6,2,3,4) 107.9293 -DE/DX = -0.0007 ! ! D8 D(6,2,3,7) -133.0999 -DE/DX = 0.0001 ! ! D9 D(6,2,3,8) -13.1414 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00083028 RMS(Int)= 0.00126413 Iteration 2 RMS(Cart)= 0.00000111 RMS(Int)= 0.00126413 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126413 Iteration 1 RMS(Cart)= 0.00048728 RMS(Int)= 0.00074205 Iteration 2 RMS(Cart)= 0.00028607 RMS(Int)= 0.00082711 Iteration 3 RMS(Cart)= 0.00016795 RMS(Int)= 0.00094174 Iteration 4 RMS(Cart)= 0.00009861 RMS(Int)= 0.00102411 Iteration 5 RMS(Cart)= 0.00005789 RMS(Int)= 0.00107641 Iteration 6 RMS(Cart)= 0.00003399 RMS(Int)= 0.00110826 Iteration 7 RMS(Cart)= 0.00001996 RMS(Int)= 0.00112733 Iteration 8 RMS(Cart)= 0.00001172 RMS(Int)= 0.00113864 Iteration 9 RMS(Cart)= 0.00000688 RMS(Int)= 0.00114532 Iteration 10 RMS(Cart)= 0.00000404 RMS(Int)= 0.00114925 Iteration 11 RMS(Cart)= 0.00000237 RMS(Int)= 0.00115157 Iteration 12 RMS(Cart)= 0.00000139 RMS(Int)= 0.00115293 Iteration 13 RMS(Cart)= 0.00000082 RMS(Int)= 0.00115373 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.528423 -0.923015 1.330387 2 6 0 0.003014 -0.001483 1.085694 3 6 0 1.434281 0.001484 1.657820 4 1 0 1.650615 0.923014 2.201423 5 1 0 -0.592139 0.814938 1.500237 6 1 0 -0.006235 0.113820 0.000601 7 1 0 1.579688 -0.814935 2.368392 8 1 0 2.188962 -0.113821 0.878096 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091568 0.000000 3 C 2.194110 1.541383 0.000000 4 H 2.985755 2.194114 1.091568 0.000000 5 H 1.747395 1.092060 2.189273 2.352294 0.000000 6 H 1.765230 1.091241 2.198654 2.871161 1.756063 7 H 2.352290 2.189273 1.092060 1.747391 2.850791 8 H 2.871157 2.198655 1.091241 1.765230 2.997361 6 7 8 6 H 0.000000 7 H 2.997361 0.000000 8 H 2.375018 1.756063 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.2857594 19.6759304 19.6352185 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0588424960 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.69D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000526 -0.000459 -0.001317 Rot= 1.000000 0.000038 -0.000000 -0.000096 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8544630315 A.U. after 6 cycles NFock= 6 Conv=0.30D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000777574 -0.000954515 -0.001935787 2 6 -0.000816135 0.001514144 0.002003502 3 6 -0.000789837 -0.001514174 0.002014157 4 1 0.000770967 0.000954550 -0.001938299 5 1 0.000003865 0.000158198 -0.000122217 6 1 0.000013796 -0.000168302 0.000045819 7 1 0.000081273 -0.000158159 -0.000091059 8 1 -0.000041502 0.000168257 0.000023885 ------------------------------------------------------------------- Cartesian Forces: Max 0.002014157 RMS 0.001012686 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001848201 RMS 0.000547071 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 460 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01125 0.05217 0.05300 0.05374 0.15969 Eigenvalues --- 0.16000 0.16000 0.16000 0.16071 0.16572 Eigenvalues --- 0.28293 0.34631 0.34636 0.34636 0.34636 Eigenvalues --- 0.34641 0.355081000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.54256457D-06 EMin= 1.12461097D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00380389 RMS(Int)= 0.00001165 Iteration 2 RMS(Cart)= 0.00001077 RMS(Int)= 0.00000232 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000232 Iteration 1 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000074 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06276 -0.00001 0.00000 -0.00002 -0.00002 2.06275 R2 2.91279 0.00002 0.00000 0.00023 0.00023 2.91302 R3 2.06370 0.00007 0.00000 -0.00005 -0.00005 2.06364 R4 2.06215 -0.00006 0.00000 0.00001 0.00001 2.06215 R5 2.06277 -0.00001 0.00000 -0.00002 -0.00002 2.06275 R6 2.06369 0.00007 0.00000 -0.00005 -0.00005 2.06364 R7 2.06215 -0.00006 0.00000 0.00001 0.00001 2.06215 A1 1.95034 -0.00000 0.00000 0.00004 0.00003 1.95037 A2 1.85534 0.00065 0.00000 0.00332 0.00332 1.85866 A3 1.88386 -0.00063 0.00000 -0.00335 -0.00335 1.88051 A4 1.94305 0.00038 0.00000 0.00187 0.00186 1.94491 A5 1.95708 -0.00036 0.00000 -0.00172 -0.00172 1.95537 A6 1.86904 -0.00001 0.00000 -0.00004 -0.00004 1.86900 A7 1.95034 -0.00000 0.00000 0.00004 0.00003 1.95038 A8 1.94305 0.00038 0.00000 0.00187 0.00186 1.94491 A9 1.95709 -0.00036 0.00000 -0.00172 -0.00172 1.95537 A10 1.85534 0.00065 0.00000 0.00332 0.00332 1.85865 A11 1.88387 -0.00063 0.00000 -0.00335 -0.00335 1.88051 A12 1.86904 -0.00001 0.00000 -0.00005 -0.00004 1.86900 D1 -2.27766 -0.00185 0.00000 0.00000 0.00000 -2.27766 D2 -0.20599 -0.00077 0.00000 0.00547 0.00547 -0.20052 D3 1.88765 -0.00077 0.00000 0.00553 0.00553 1.89319 D4 -0.20599 -0.00077 0.00000 0.00547 0.00547 -0.20051 D5 1.86568 0.00030 0.00000 0.01094 0.01095 1.87663 D6 -2.32386 0.00030 0.00000 0.01101 0.01101 -2.31285 D7 1.88766 -0.00077 0.00000 0.00553 0.00553 1.89319 D8 -2.32386 0.00030 0.00000 0.01101 0.01101 -2.31285 D9 -0.23021 0.00030 0.00000 0.01107 0.01107 -0.21915 Item Value Threshold Converged? Maximum Force 0.000134 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.008703 0.001800 NO RMS Displacement 0.003803 0.001200 NO Predicted change in Energy=-3.763659D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.529720 -0.922127 1.331549 2 6 0 0.002374 -0.000914 1.087128 3 6 0 1.433756 0.000915 1.659300 4 1 0 1.650754 0.922126 2.203159 5 1 0 -0.592141 0.818484 1.496611 6 1 0 -0.004684 0.109215 0.001477 7 1 0 1.582189 -0.818481 2.365766 8 1 0 2.187234 -0.109216 0.877662 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091559 0.000000 3 C 2.194235 1.541505 0.000000 4 H 2.985874 2.194239 1.091559 0.000000 5 H 1.749534 1.092033 2.190695 2.353832 0.000000 6 H 1.763071 1.091245 2.197547 2.872056 1.756016 7 H 2.353828 2.190695 1.092033 1.749530 2.857060 8 H 2.872052 2.197548 1.091245 1.763072 2.994770 6 7 8 6 H 0.000000 7 H 2.994770 0.000000 8 H 2.370637 1.756015 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.2897342 19.6681449 19.6372833 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0573503339 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.68D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000611 0.000528 0.001529 Rot= 1.000000 -0.000044 0.000000 0.000110 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8544668000 A.U. after 6 cycles NFock= 6 Conv=0.41D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000637917 -0.000790573 -0.001589189 2 6 -0.000638431 0.001205723 0.001589268 3 6 -0.000633042 -0.001205731 0.001591552 4 1 0.000633219 0.000790593 -0.001590932 5 1 0.000000955 0.000000489 0.000000528 6 1 0.000000746 -0.000001007 -0.000000452 7 1 -0.000001204 -0.000000466 -0.000000137 8 1 -0.000000160 0.000000972 -0.000000638 ------------------------------------------------------------------- Cartesian Forces: Max 0.001591552 RMS 0.000813666 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001491699 RMS 0.000438735 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 460 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.77D-06 DEPred=-3.76D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.58D-02 DXNew= 5.0454D-01 7.7254D-02 Trust test= 1.00D+00 RLast= 2.58D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01123 0.05236 0.05299 0.05354 0.15968 Eigenvalues --- 0.16000 0.16000 0.16000 0.16071 0.16573 Eigenvalues --- 0.28294 0.34631 0.34636 0.34636 0.34636 Eigenvalues --- 0.34642 0.355091000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.12314118D-02 Quartic linear search produced a step of 0.00118. Iteration 1 RMS(Cart)= 0.00001036 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06275 0.00000 -0.00000 0.00000 0.00000 2.06275 R2 2.91302 -0.00000 0.00000 -0.00001 -0.00001 2.91302 R3 2.06364 0.00000 -0.00000 0.00000 0.00000 2.06364 R4 2.06215 0.00000 0.00000 0.00000 0.00000 2.06216 R5 2.06275 0.00000 -0.00000 0.00000 0.00000 2.06275 R6 2.06364 0.00000 -0.00000 0.00000 0.00000 2.06364 R7 2.06215 0.00000 0.00000 0.00000 0.00000 2.06216 A1 1.95037 -0.00001 0.00000 -0.00002 -0.00002 1.95036 A2 1.85866 0.00050 0.00000 0.00001 0.00001 1.85867 A3 1.88051 -0.00049 -0.00000 0.00000 0.00000 1.88051 A4 1.94491 0.00027 0.00000 -0.00001 -0.00001 1.94490 A5 1.95537 -0.00027 -0.00000 -0.00000 -0.00000 1.95537 A6 1.86900 0.00000 -0.00000 0.00001 0.00001 1.86901 A7 1.95038 -0.00001 0.00000 -0.00002 -0.00002 1.95036 A8 1.94491 0.00027 0.00000 -0.00001 -0.00001 1.94491 A9 1.95537 -0.00027 -0.00000 0.00000 -0.00000 1.95537 A10 1.85865 0.00050 0.00000 0.00001 0.00001 1.85866 A11 1.88051 -0.00049 -0.00000 0.00000 0.00000 1.88051 A12 1.86900 0.00000 -0.00000 0.00001 0.00001 1.86901 D1 -2.27766 -0.00149 0.00000 0.00000 0.00000 -2.27766 D2 -0.20052 -0.00068 0.00001 -0.00000 0.00000 -0.20051 D3 1.89319 -0.00067 0.00001 0.00001 0.00001 1.89320 D4 -0.20051 -0.00068 0.00001 -0.00000 0.00000 -0.20051 D5 1.87663 0.00014 0.00001 -0.00001 0.00000 1.87663 D6 -2.31285 0.00014 0.00001 0.00000 0.00001 -2.31284 D7 1.89319 -0.00067 0.00001 0.00001 0.00001 1.89321 D8 -2.31285 0.00014 0.00001 0.00000 0.00001 -2.31284 D9 -0.21915 0.00015 0.00001 0.00001 0.00002 -0.21912 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000024 0.001800 YES RMS Displacement 0.000010 0.001200 YES Predicted change in Energy=-4.382037D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0916 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5415 -DE/DX = 0.0 ! ! R3 R(2,5) 1.092 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0912 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0916 -DE/DX = 0.0 ! ! R6 R(3,7) 1.092 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0912 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.7481 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.4932 -DE/DX = 0.0005 ! ! A3 A(1,2,6) 107.7455 -DE/DX = -0.0005 ! ! A4 A(3,2,5) 111.4351 -DE/DX = 0.0003 ! ! A5 A(3,2,6) 112.0343 -DE/DX = -0.0003 ! ! A6 A(5,2,6) 107.0859 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.7484 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.4351 -DE/DX = 0.0003 ! ! A9 A(2,3,8) 112.0343 -DE/DX = -0.0003 ! ! A10 A(4,3,7) 106.4928 -DE/DX = 0.0005 ! ! A11 A(4,3,8) 107.7455 -DE/DX = -0.0005 ! ! A12 A(7,3,8) 107.0858 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -130.5002 -DE/DX = -0.0015 ! ! D2 D(1,2,3,7) -11.4887 -DE/DX = -0.0007 ! ! D3 D(1,2,3,8) 108.4717 -DE/DX = -0.0007 ! ! D4 D(5,2,3,4) -11.4885 -DE/DX = -0.0007 ! ! D5 D(5,2,3,7) 107.5229 -DE/DX = 0.0001 ! ! D6 D(5,2,3,8) -132.5166 -DE/DX = 0.0001 ! ! D7 D(6,2,3,4) 108.472 -DE/DX = -0.0007 ! ! D8 D(6,2,3,7) -132.5166 -DE/DX = 0.0001 ! ! D9 D(6,2,3,8) -12.5561 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00082971 RMS(Int)= 0.00126412 Iteration 2 RMS(Cart)= 0.00000111 RMS(Int)= 0.00126412 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126412 Iteration 1 RMS(Cart)= 0.00048693 RMS(Int)= 0.00074203 Iteration 2 RMS(Cart)= 0.00028586 RMS(Int)= 0.00082709 Iteration 3 RMS(Cart)= 0.00016782 RMS(Int)= 0.00094171 Iteration 4 RMS(Cart)= 0.00009853 RMS(Int)= 0.00102407 Iteration 5 RMS(Cart)= 0.00005785 RMS(Int)= 0.00107637 Iteration 6 RMS(Cart)= 0.00003396 RMS(Int)= 0.00110822 Iteration 7 RMS(Cart)= 0.00001994 RMS(Int)= 0.00112728 Iteration 8 RMS(Cart)= 0.00001171 RMS(Int)= 0.00113859 Iteration 9 RMS(Cart)= 0.00000687 RMS(Int)= 0.00114527 Iteration 10 RMS(Cart)= 0.00000404 RMS(Int)= 0.00114921 Iteration 11 RMS(Cart)= 0.00000237 RMS(Int)= 0.00115152 Iteration 12 RMS(Cart)= 0.00000139 RMS(Int)= 0.00115288 Iteration 13 RMS(Cart)= 0.00000082 RMS(Int)= 0.00115368 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.530164 -0.921026 1.334240 2 6 0 0.002877 -0.001414 1.085877 3 6 0 1.434254 0.001415 1.658047 4 1 0 1.649219 0.921025 2.205415 5 1 0 -0.590907 0.817991 1.496405 6 1 0 -0.005963 0.108804 0.000248 7 1 0 1.581437 -0.817989 2.364766 8 1 0 2.189008 -0.108805 0.877653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091560 0.000000 3 C 2.194239 1.541502 0.000000 4 H 2.983590 2.194243 1.091560 0.000000 5 H 1.747618 1.092033 2.189567 2.351910 0.000000 6 H 1.764900 1.091246 2.198649 2.874386 1.756016 7 H 2.351905 2.189567 1.092033 1.747614 2.854744 8 H 2.874382 2.198650 1.091246 1.764901 2.994952 6 7 8 6 H 0.000000 7 H 2.994951 0.000000 8 H 2.373835 1.756015 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.2907913 19.6726962 19.6329112 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0574757062 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.68D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000525 -0.000464 -0.001314 Rot= 1.000000 0.000039 -0.000000 -0.000097 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8544321587 A.U. after 6 cycles NFock= 6 Conv=0.30D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000750263 -0.000931087 -0.001866825 2 6 -0.000788047 0.001480121 0.001934997 3 6 -0.000762963 -0.001480151 0.001945167 4 1 0.000743216 0.000931124 -0.001869516 5 1 0.000003954 0.000157669 -0.000123145 6 1 0.000013773 -0.000168271 0.000046627 7 1 0.000081848 -0.000157631 -0.000091793 8 1 -0.000042044 0.000168227 0.000024487 ------------------------------------------------------------------- Cartesian Forces: Max 0.001945167 RMS 0.000980716 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001787355 RMS 0.000529296 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 461 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01123 0.05219 0.05299 0.05371 0.15969 Eigenvalues --- 0.16000 0.16000 0.16000 0.16071 0.16573 Eigenvalues --- 0.28294 0.34631 0.34636 0.34636 0.34636 Eigenvalues --- 0.34642 0.355091000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.57135290D-06 EMin= 1.12295448D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00381247 RMS(Int)= 0.00001171 Iteration 2 RMS(Cart)= 0.00001083 RMS(Int)= 0.00000234 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000234 Iteration 1 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000074 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06275 -0.00001 0.00000 -0.00002 -0.00002 2.06273 R2 2.91302 0.00002 0.00000 0.00022 0.00022 2.91324 R3 2.06364 0.00007 0.00000 -0.00005 -0.00005 2.06359 R4 2.06216 -0.00006 0.00000 0.00001 0.00001 2.06216 R5 2.06275 -0.00001 0.00000 -0.00002 -0.00002 2.06273 R6 2.06364 0.00007 0.00000 -0.00005 -0.00005 2.06359 R7 2.06216 -0.00006 0.00000 0.00001 0.00001 2.06216 A1 1.95038 -0.00000 0.00000 0.00004 0.00003 1.95041 A2 1.85573 0.00063 0.00000 0.00333 0.00332 1.85905 A3 1.88336 -0.00061 0.00000 -0.00336 -0.00336 1.87999 A4 1.94334 0.00037 0.00000 0.00187 0.00187 1.94520 A5 1.95692 -0.00035 0.00000 -0.00172 -0.00172 1.95520 A6 1.86900 -0.00001 0.00000 -0.00004 -0.00004 1.86896 A7 1.95039 -0.00000 0.00000 0.00004 0.00003 1.95042 A8 1.94334 0.00037 0.00000 0.00187 0.00187 1.94520 A9 1.95692 -0.00035 0.00000 -0.00172 -0.00172 1.95520 A10 1.85572 0.00063 0.00000 0.00333 0.00333 1.85904 A11 1.88336 -0.00061 0.00000 -0.00336 -0.00336 1.88000 A12 1.86900 -0.00001 0.00000 -0.00004 -0.00004 1.86896 D1 -2.26893 -0.00179 0.00000 0.00000 0.00000 -2.26893 D2 -0.19655 -0.00074 0.00000 0.00549 0.00549 -0.19107 D3 1.89713 -0.00075 0.00000 0.00555 0.00555 1.90267 D4 -0.19655 -0.00074 0.00000 0.00549 0.00549 -0.19106 D5 1.87583 0.00030 0.00000 0.01097 0.01098 1.88680 D6 -2.31368 0.00030 0.00000 0.01104 0.01104 -2.30264 D7 1.89713 -0.00075 0.00000 0.00555 0.00555 1.90268 D8 -2.31368 0.00030 0.00000 0.01104 0.01104 -2.30264 D9 -0.22000 0.00030 0.00000 0.01110 0.01110 -0.20890 Item Value Threshold Converged? Maximum Force 0.000134 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.008722 0.001800 NO RMS Displacement 0.003812 0.001200 NO Predicted change in Energy=-3.778381D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.531464 -0.920128 1.335402 2 6 0 0.002239 -0.000837 1.087312 3 6 0 1.433727 0.000838 1.659526 4 1 0 1.649361 0.920127 2.207153 5 1 0 -0.590888 0.821532 1.492760 6 1 0 -0.004416 0.104189 0.001148 7 1 0 1.583936 -0.821529 2.362112 8 1 0 2.187267 -0.104190 0.877239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091552 0.000000 3 C 2.194359 1.541619 0.000000 4 H 2.983704 2.194363 1.091552 0.000000 5 H 1.749763 1.092006 2.190985 2.353465 0.000000 6 H 1.762736 1.091250 2.197534 2.875273 1.755971 7 H 2.353460 2.190985 1.092006 1.749760 2.860994 8 H 2.875269 2.197535 1.091250 1.762736 2.992319 6 7 8 6 H 0.000000 7 H 2.992318 0.000000 8 H 2.369480 1.755970 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.2946126 19.6649610 19.6351394 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0560391980 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.68D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000611 0.000535 0.001530 Rot= 1.000000 -0.000045 -0.000000 0.000112 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8544359416 A.U. after 6 cycles NFock= 6 Conv=0.39D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000610006 -0.000764771 -0.001519844 2 6 -0.000610392 0.001166252 0.001519984 3 6 -0.000605596 -0.001166263 0.001522031 4 1 0.000605638 0.000764792 -0.001521454 5 1 0.000000941 0.000000495 0.000000505 6 1 0.000000725 -0.000000972 -0.000000454 7 1 -0.000001179 -0.000000471 -0.000000144 8 1 -0.000000143 0.000000937 -0.000000625 ------------------------------------------------------------------- Cartesian Forces: Max 0.001522031 RMS 0.000780491 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001429476 RMS 0.000420428 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 461 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.78D-06 DEPred=-3.78D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.58D-02 DXNew= 5.0454D-01 7.7458D-02 Trust test= 1.00D+00 RLast= 2.58D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01122 0.05238 0.05298 0.05351 0.15968 Eigenvalues --- 0.16000 0.16000 0.16000 0.16071 0.16575 Eigenvalues --- 0.28295 0.34631 0.34636 0.34636 0.34636 Eigenvalues --- 0.34642 0.355111000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.12156964D-02 Quartic linear search produced a step of 0.00116. Iteration 1 RMS(Cart)= 0.00001009 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06273 0.00000 -0.00000 0.00000 0.00000 2.06273 R2 2.91324 -0.00000 0.00000 -0.00001 -0.00001 2.91323 R3 2.06359 0.00000 -0.00000 0.00000 0.00000 2.06359 R4 2.06216 0.00000 0.00000 0.00000 0.00000 2.06217 R5 2.06273 0.00000 -0.00000 0.00000 0.00000 2.06273 R6 2.06359 0.00000 -0.00000 0.00000 0.00000 2.06359 R7 2.06216 0.00000 0.00000 0.00000 0.00000 2.06217 A1 1.95041 -0.00001 0.00000 -0.00001 -0.00001 1.95040 A2 1.85905 0.00048 0.00000 0.00001 0.00001 1.85906 A3 1.87999 -0.00047 -0.00000 0.00000 0.00000 1.87999 A4 1.94520 0.00026 0.00000 -0.00001 -0.00001 1.94520 A5 1.95520 -0.00026 -0.00000 -0.00000 -0.00000 1.95520 A6 1.86896 0.00000 -0.00000 0.00001 0.00001 1.86897 A7 1.95042 -0.00001 0.00000 -0.00001 -0.00001 1.95040 A8 1.94520 0.00026 0.00000 -0.00001 -0.00001 1.94520 A9 1.95520 -0.00026 -0.00000 -0.00000 -0.00000 1.95520 A10 1.85904 0.00048 0.00000 0.00001 0.00001 1.85906 A11 1.88000 -0.00047 -0.00000 0.00000 0.00000 1.88000 A12 1.86896 0.00000 -0.00000 0.00001 0.00001 1.86897 D1 -2.26893 -0.00143 0.00000 0.00000 0.00000 -2.26893 D2 -0.19107 -0.00065 0.00001 -0.00000 0.00000 -0.19106 D3 1.90267 -0.00064 0.00001 0.00001 0.00001 1.90269 D4 -0.19106 -0.00065 0.00001 -0.00000 0.00000 -0.19106 D5 1.88680 0.00013 0.00001 -0.00001 0.00001 1.88681 D6 -2.30264 0.00014 0.00001 0.00000 0.00001 -2.30263 D7 1.90268 -0.00064 0.00001 0.00001 0.00001 1.90269 D8 -2.30264 0.00014 0.00001 0.00000 0.00001 -2.30263 D9 -0.20890 0.00014 0.00001 0.00001 0.00002 -0.20888 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000024 0.001800 YES RMS Displacement 0.000010 0.001200 YES Predicted change in Energy=-4.195968D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0916 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5416 -DE/DX = 0.0 ! ! R3 R(2,5) 1.092 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0913 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0916 -DE/DX = 0.0 ! ! R6 R(3,7) 1.092 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0913 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.7504 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.5157 -DE/DX = 0.0005 ! ! A3 A(1,2,6) 107.7158 -DE/DX = -0.0005 ! ! A4 A(3,2,5) 111.4519 -DE/DX = 0.0003 ! ! A5 A(3,2,6) 112.0247 -DE/DX = -0.0003 ! ! A6 A(5,2,6) 107.0835 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.7507 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.4519 -DE/DX = 0.0003 ! ! A9 A(2,3,8) 112.0248 -DE/DX = -0.0003 ! ! A10 A(4,3,7) 106.5154 -DE/DX = 0.0005 ! ! A11 A(4,3,8) 107.7158 -DE/DX = -0.0005 ! ! A12 A(7,3,8) 107.0834 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -130.0002 -DE/DX = -0.0014 ! ! D2 D(1,2,3,7) -10.9472 -DE/DX = -0.0006 ! ! D3 D(1,2,3,8) 109.0152 -DE/DX = -0.0006 ! ! D4 D(5,2,3,4) -10.947 -DE/DX = -0.0006 ! ! D5 D(5,2,3,7) 108.1059 -DE/DX = 0.0001 ! ! D6 D(5,2,3,8) -131.9316 -DE/DX = 0.0001 ! ! D7 D(6,2,3,4) 109.0155 -DE/DX = -0.0006 ! ! D8 D(6,2,3,7) -131.9316 -DE/DX = 0.0001 ! ! D9 D(6,2,3,8) -11.9691 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00082913 RMS(Int)= 0.00126411 Iteration 2 RMS(Cart)= 0.00000112 RMS(Int)= 0.00126411 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126411 Iteration 1 RMS(Cart)= 0.00048658 RMS(Int)= 0.00074201 Iteration 2 RMS(Cart)= 0.00028565 RMS(Int)= 0.00082707 Iteration 3 RMS(Cart)= 0.00016770 RMS(Int)= 0.00094168 Iteration 4 RMS(Cart)= 0.00009845 RMS(Int)= 0.00102404 Iteration 5 RMS(Cart)= 0.00005780 RMS(Int)= 0.00107633 Iteration 6 RMS(Cart)= 0.00003394 RMS(Int)= 0.00110818 Iteration 7 RMS(Cart)= 0.00001992 RMS(Int)= 0.00112724 Iteration 8 RMS(Cart)= 0.00001170 RMS(Int)= 0.00113855 Iteration 9 RMS(Cart)= 0.00000687 RMS(Int)= 0.00114523 Iteration 10 RMS(Cart)= 0.00000403 RMS(Int)= 0.00114916 Iteration 11 RMS(Cart)= 0.00000237 RMS(Int)= 0.00115147 Iteration 12 RMS(Cart)= 0.00000139 RMS(Int)= 0.00115283 Iteration 13 RMS(Cart)= 0.00000082 RMS(Int)= 0.00115363 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.531901 -0.919018 1.338090 2 6 0 0.002740 -0.001342 1.086064 3 6 0 1.434224 0.001343 1.658277 4 1 0 1.647824 0.919017 2.209401 5 1 0 -0.589663 0.821035 1.492552 6 1 0 -0.005693 0.103774 -0.000080 7 1 0 1.583191 -0.821032 2.361117 8 1 0 2.189038 -0.103775 0.877230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091553 0.000000 3 C 2.194363 1.541616 0.000000 4 H 2.981401 2.194367 1.091553 0.000000 5 H 1.747850 1.092006 2.189858 2.351557 0.000000 6 H 1.764567 1.091251 2.198636 2.877594 1.755971 7 H 2.351553 2.189858 1.092006 1.747846 2.858686 8 H 2.877590 2.198637 1.091251 1.764567 2.992503 6 7 8 6 H 0.000000 7 H 2.992503 0.000000 8 H 2.372677 1.755970 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.2956211 19.6695443 19.6307365 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0561614143 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.68D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000524 -0.000468 -0.001311 Rot= 1.000000 0.000039 -0.000000 -0.000098 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8544026150 A.U. after 6 cycles NFock= 6 Conv=0.30D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000722501 -0.000906341 -0.001796724 2 6 -0.000759488 0.001444104 0.001865346 3 6 -0.000735639 -0.001444134 0.001875022 4 1 0.000715006 0.000906378 -0.001799597 5 1 0.000004042 0.000157130 -0.000124062 6 1 0.000013749 -0.000168234 0.000047441 7 1 0.000082418 -0.000157094 -0.000092519 8 1 -0.000042588 0.000168191 0.000025093 ------------------------------------------------------------------- Cartesian Forces: Max 0.001875022 RMS 0.000947997 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001725223 RMS 0.000511156 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 462 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01121 0.05221 0.05298 0.05368 0.15969 Eigenvalues --- 0.16000 0.16000 0.16000 0.16071 0.16575 Eigenvalues --- 0.28295 0.34631 0.34636 0.34636 0.34636 Eigenvalues --- 0.34642 0.355111000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.59914275D-06 EMin= 1.12138650D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00382064 RMS(Int)= 0.00001176 Iteration 2 RMS(Cart)= 0.00001088 RMS(Int)= 0.00000235 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000235 Iteration 1 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000074 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06274 -0.00001 0.00000 -0.00002 -0.00002 2.06272 R2 2.91323 0.00002 0.00000 0.00021 0.00021 2.91345 R3 2.06359 0.00007 0.00000 -0.00005 -0.00005 2.06354 R4 2.06217 -0.00006 0.00000 0.00001 0.00001 2.06218 R5 2.06274 -0.00001 0.00000 -0.00002 -0.00002 2.06272 R6 2.06359 0.00007 0.00000 -0.00005 -0.00005 2.06354 R7 2.06217 -0.00006 0.00000 0.00001 0.00001 2.06218 A1 1.95042 -0.00000 0.00000 0.00003 0.00003 1.95045 A2 1.85612 0.00061 0.00000 0.00334 0.00333 1.85946 A3 1.88284 -0.00059 0.00000 -0.00337 -0.00337 1.87947 A4 1.94363 0.00035 0.00000 0.00187 0.00187 1.94550 A5 1.95676 -0.00034 0.00000 -0.00173 -0.00173 1.95503 A6 1.86896 -0.00001 0.00000 -0.00004 -0.00004 1.86892 A7 1.95043 -0.00000 0.00000 0.00003 0.00003 1.95045 A8 1.94363 0.00035 0.00000 0.00187 0.00187 1.94550 A9 1.95676 -0.00034 0.00000 -0.00173 -0.00173 1.95503 A10 1.85612 0.00061 0.00000 0.00334 0.00333 1.85945 A11 1.88284 -0.00059 0.00000 -0.00337 -0.00337 1.87947 A12 1.86896 -0.00001 0.00000 -0.00004 -0.00004 1.86892 D1 -2.26021 -0.00173 0.00000 0.00000 0.00000 -2.26020 D2 -0.18710 -0.00072 0.00000 0.00550 0.00550 -0.18160 D3 1.90661 -0.00072 0.00000 0.00556 0.00556 1.91217 D4 -0.18710 -0.00072 0.00000 0.00550 0.00550 -0.18160 D5 1.88600 0.00029 0.00000 0.01100 0.01100 1.89701 D6 -2.30347 0.00029 0.00000 0.01106 0.01106 -2.29240 D7 1.90662 -0.00072 0.00000 0.00556 0.00556 1.91218 D8 -2.30347 0.00029 0.00000 0.01106 0.01106 -2.29240 D9 -0.20975 0.00029 0.00000 0.01113 0.01112 -0.19863 Item Value Threshold Converged? Maximum Force 0.000134 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.008740 0.001800 NO RMS Displacement 0.003820 0.001200 NO Predicted change in Energy=-3.792609D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.533205 -0.918109 1.339251 2 6 0 0.002105 -0.000757 1.087500 3 6 0 1.433695 0.000759 1.659755 4 1 0 1.647968 0.918108 2.211141 5 1 0 -0.589623 0.824569 1.488889 6 1 0 -0.004151 0.099149 0.000845 7 1 0 1.585688 -0.824566 2.358435 8 1 0 2.187284 -0.099150 0.876836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091545 0.000000 3 C 2.194478 1.541729 0.000000 4 H 2.981510 2.194482 1.091545 0.000000 5 H 1.750001 1.091979 2.191272 2.353128 0.000000 6 H 1.762397 1.091256 2.197513 2.878472 1.755929 7 H 2.353124 2.191272 1.091979 1.749997 2.864915 8 H 2.878469 2.197514 1.091256 1.762397 2.989829 6 7 8 6 H 0.000000 7 H 2.989828 0.000000 8 H 2.368348 1.755928 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.2992847 19.6618629 19.6331304 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0547821002 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.68D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000611 0.000542 0.001530 Rot= 1.000000 -0.000045 -0.000000 0.000113 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8544064119 A.U. after 6 cycles NFock= 6 Conv=0.38D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000581664 -0.000737663 -0.001449425 2 6 -0.000581924 0.001124789 0.001449627 3 6 -0.000577720 -0.001124801 0.001451436 4 1 0.000577628 0.000737683 -0.001450902 5 1 0.000000928 0.000000501 0.000000483 6 1 0.000000703 -0.000000935 -0.000000456 7 1 -0.000001153 -0.000000476 -0.000000151 8 1 -0.000000126 0.000000901 -0.000000612 ------------------------------------------------------------------- Cartesian Forces: Max 0.001451436 RMS 0.000746578 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001366013 RMS 0.000401758 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 462 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.80D-06 DEPred=-3.79D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.59D-02 DXNew= 5.0454D-01 7.7653D-02 Trust test= 1.00D+00 RLast= 2.59D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01120 0.05240 0.05297 0.05348 0.15968 Eigenvalues --- 0.16000 0.16000 0.16000 0.16072 0.16576 Eigenvalues --- 0.28296 0.34631 0.34636 0.34636 0.34636 Eigenvalues --- 0.34642 0.355121000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.12008692D-02 Quartic linear search produced a step of 0.00113. Iteration 1 RMS(Cart)= 0.00000980 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06272 0.00000 -0.00000 0.00000 0.00000 2.06272 R2 2.91345 -0.00000 0.00000 -0.00001 -0.00001 2.91344 R3 2.06354 0.00000 -0.00000 0.00000 0.00000 2.06354 R4 2.06218 0.00000 0.00000 0.00000 0.00000 2.06218 R5 2.06272 0.00000 -0.00000 0.00000 0.00000 2.06272 R6 2.06354 0.00000 -0.00000 0.00000 0.00000 2.06354 R7 2.06218 0.00000 0.00000 0.00000 0.00000 2.06218 A1 1.95045 -0.00000 0.00000 -0.00001 -0.00001 1.95044 A2 1.85946 0.00046 0.00000 0.00001 0.00001 1.85947 A3 1.87947 -0.00045 -0.00000 0.00000 0.00000 1.87947 A4 1.94550 0.00024 0.00000 -0.00001 -0.00001 1.94549 A5 1.95503 -0.00024 -0.00000 -0.00000 -0.00000 1.95502 A6 1.86892 0.00000 -0.00000 0.00001 0.00001 1.86893 A7 1.95045 -0.00000 0.00000 -0.00001 -0.00001 1.95044 A8 1.94550 0.00024 0.00000 -0.00001 -0.00001 1.94549 A9 1.95503 -0.00024 -0.00000 -0.00000 -0.00000 1.95503 A10 1.85945 0.00046 0.00000 0.00001 0.00001 1.85946 A11 1.87947 -0.00045 -0.00000 0.00000 0.00000 1.87947 A12 1.86892 0.00000 -0.00000 0.00001 0.00001 1.86893 D1 -2.26020 -0.00137 0.00000 0.00000 0.00000 -2.26020 D2 -0.18160 -0.00062 0.00001 -0.00000 0.00000 -0.18160 D3 1.91217 -0.00061 0.00001 0.00000 0.00001 1.91219 D4 -0.18160 -0.00062 0.00001 -0.00000 0.00000 -0.18159 D5 1.89701 0.00013 0.00001 -0.00001 0.00001 1.89701 D6 -2.29240 0.00013 0.00001 0.00000 0.00001 -2.29239 D7 1.91218 -0.00061 0.00001 0.00000 0.00001 1.91219 D8 -2.29240 0.00013 0.00001 0.00000 0.00001 -2.29239 D9 -0.19863 0.00014 0.00001 0.00001 0.00002 -0.19861 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000023 0.001800 YES RMS Displacement 0.000010 0.001200 YES Predicted change in Energy=-4.006548D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0915 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5417 -DE/DX = 0.0 ! ! R3 R(2,5) 1.092 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0913 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0915 -DE/DX = 0.0 ! ! R6 R(3,7) 1.092 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0913 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.7526 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.539 -DE/DX = 0.0005 ! ! A3 A(1,2,6) 107.6857 -DE/DX = -0.0004 ! ! A4 A(3,2,5) 111.4688 -DE/DX = 0.0002 ! ! A5 A(3,2,6) 112.0148 -DE/DX = -0.0002 ! ! A6 A(5,2,6) 107.0813 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.7528 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.4688 -DE/DX = 0.0002 ! ! A9 A(2,3,8) 112.0148 -DE/DX = -0.0002 ! ! A10 A(4,3,7) 106.5386 -DE/DX = 0.0005 ! ! A11 A(4,3,8) 107.6857 -DE/DX = -0.0004 ! ! A12 A(7,3,8) 107.0812 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -129.5002 -DE/DX = -0.0014 ! ! D2 D(1,2,3,7) -10.4049 -DE/DX = -0.0006 ! ! D3 D(1,2,3,8) 109.5595 -DE/DX = -0.0006 ! ! D4 D(5,2,3,4) -10.4047 -DE/DX = -0.0006 ! ! D5 D(5,2,3,7) 108.6905 -DE/DX = 0.0001 ! ! D6 D(5,2,3,8) -131.3451 -DE/DX = 0.0001 ! ! D7 D(6,2,3,4) 109.5598 -DE/DX = -0.0006 ! ! D8 D(6,2,3,7) -131.345 -DE/DX = 0.0001 ! ! D9 D(6,2,3,8) -11.3805 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00082855 RMS(Int)= 0.00126410 Iteration 2 RMS(Cart)= 0.00000112 RMS(Int)= 0.00126410 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126410 Iteration 1 RMS(Cart)= 0.00048623 RMS(Int)= 0.00074199 Iteration 2 RMS(Cart)= 0.00028544 RMS(Int)= 0.00082704 Iteration 3 RMS(Cart)= 0.00016757 RMS(Int)= 0.00094166 Iteration 4 RMS(Cart)= 0.00009838 RMS(Int)= 0.00102401 Iteration 5 RMS(Cart)= 0.00005776 RMS(Int)= 0.00107630 Iteration 6 RMS(Cart)= 0.00003391 RMS(Int)= 0.00110814 Iteration 7 RMS(Cart)= 0.00001991 RMS(Int)= 0.00112720 Iteration 8 RMS(Cart)= 0.00001169 RMS(Int)= 0.00113851 Iteration 9 RMS(Cart)= 0.00000686 RMS(Int)= 0.00114518 Iteration 10 RMS(Cart)= 0.00000403 RMS(Int)= 0.00114912 Iteration 11 RMS(Cart)= 0.00000237 RMS(Int)= 0.00115143 Iteration 12 RMS(Cart)= 0.00000139 RMS(Int)= 0.00115279 Iteration 13 RMS(Cart)= 0.00000082 RMS(Int)= 0.00115359 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.533635 -0.916989 1.341936 2 6 0 0.002605 -0.001267 1.086254 3 6 0 1.434191 0.001269 1.658508 4 1 0 1.646429 0.916988 2.213382 5 1 0 -0.588405 0.824068 1.488681 6 1 0 -0.005426 0.098730 -0.000382 7 1 0 1.584949 -0.824066 2.357445 8 1 0 2.189053 -0.098732 0.876827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091546 0.000000 3 C 2.194482 1.541726 0.000000 4 H 2.979189 2.194486 1.091546 0.000000 5 H 1.748089 1.091979 2.190145 2.351236 0.000000 6 H 1.764229 1.091257 2.198615 2.880785 1.755929 7 H 2.351232 2.190145 1.091979 1.748085 2.862615 8 H 2.880781 2.198616 1.091257 1.764230 2.990016 6 7 8 6 H 0.000000 7 H 2.990015 0.000000 8 H 2.371545 1.755928 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.3002443 19.6664777 19.6286968 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0549010642 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.68D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000523 -0.000473 -0.001308 Rot= 1.000000 0.000039 -0.000000 -0.000099 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8543744261 A.U. after 6 cycles NFock= 6 Conv=0.30D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000694316 -0.000880286 -0.001725548 2 6 -0.000730487 0.001406107 0.001794613 3 6 -0.000707890 -0.001406136 0.001803786 4 1 0.000686361 0.000880323 -0.001728608 5 1 0.000004129 0.000156581 -0.000124970 6 1 0.000013723 -0.000168190 0.000048259 7 1 0.000082982 -0.000156547 -0.000093236 8 1 -0.000043135 0.000168149 0.000025704 ------------------------------------------------------------------- Cartesian Forces: Max 0.001803786 RMS 0.000914554 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001661852 RMS 0.000492665 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 463 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01120 0.05223 0.05298 0.05365 0.15969 Eigenvalues --- 0.16000 0.16000 0.16000 0.16072 0.16576 Eigenvalues --- 0.28296 0.34631 0.34636 0.34636 0.34636 Eigenvalues --- 0.34642 0.355121000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.62590303D-06 EMin= 1.11990745D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00382840 RMS(Int)= 0.00001181 Iteration 2 RMS(Cart)= 0.00001094 RMS(Int)= 0.00000236 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000236 Iteration 1 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000074 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06272 -0.00001 0.00000 -0.00001 -0.00001 2.06271 R2 2.91344 0.00002 0.00000 0.00020 0.00020 2.91364 R3 2.06354 0.00007 0.00000 -0.00005 -0.00005 2.06349 R4 2.06218 -0.00006 0.00000 0.00001 0.00001 2.06219 R5 2.06272 -0.00001 0.00000 -0.00001 -0.00001 2.06271 R6 2.06354 0.00007 0.00000 -0.00005 -0.00005 2.06349 R7 2.06218 -0.00006 0.00000 0.00001 0.00001 2.06219 A1 1.95046 -0.00000 0.00000 0.00003 0.00003 1.95049 A2 1.85653 0.00059 0.00000 0.00335 0.00334 1.85987 A3 1.88232 -0.00057 0.00000 -0.00337 -0.00338 1.87894 A4 1.94393 0.00034 0.00000 0.00187 0.00187 1.94579 A5 1.95658 -0.00033 0.00000 -0.00173 -0.00174 1.95485 A6 1.86892 -0.00001 0.00000 -0.00004 -0.00003 1.86889 A7 1.95046 -0.00000 0.00000 0.00003 0.00003 1.95049 A8 1.94393 0.00034 0.00000 0.00187 0.00187 1.94579 A9 1.95658 -0.00033 0.00000 -0.00173 -0.00174 1.95485 A10 1.85652 0.00059 0.00000 0.00335 0.00334 1.85987 A11 1.88232 -0.00057 0.00000 -0.00337 -0.00338 1.87894 A12 1.86892 -0.00001 0.00000 -0.00004 -0.00003 1.86888 D1 -2.25148 -0.00166 0.00000 0.00000 0.00000 -2.25148 D2 -0.17764 -0.00069 0.00000 0.00551 0.00552 -0.17212 D3 1.91611 -0.00069 0.00000 0.00558 0.00558 1.92169 D4 -0.17764 -0.00069 0.00000 0.00551 0.00552 -0.17212 D5 1.89620 0.00029 0.00000 0.01103 0.01103 1.90724 D6 -2.29323 0.00029 0.00000 0.01109 0.01109 -2.28214 D7 1.91612 -0.00069 0.00000 0.00558 0.00558 1.92169 D8 -2.29323 0.00029 0.00000 0.01109 0.01109 -2.28214 D9 -0.19948 0.00028 0.00000 0.01115 0.01115 -0.18833 Item Value Threshold Converged? Maximum Force 0.000134 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.008757 0.001800 NO RMS Displacement 0.003828 0.001200 NO Predicted change in Energy=-3.806327D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.534942 -0.916070 1.343096 2 6 0 0.001972 -0.000675 1.087691 3 6 0 1.433660 0.000677 1.659985 4 1 0 1.646576 0.916070 2.215123 5 1 0 -0.588344 0.827595 1.484999 6 1 0 -0.003889 0.094096 0.000567 7 1 0 1.587443 -0.827593 2.354736 8 1 0 2.187285 -0.094098 0.876454 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091538 0.000000 3 C 2.194592 1.541834 0.000000 4 H 2.979293 2.194595 1.091538 0.000000 5 H 1.750245 1.091952 2.191555 2.352824 0.000000 6 H 1.762055 1.091263 2.197485 2.881655 1.755890 7 H 2.352820 2.191555 1.091952 1.750242 2.868822 8 H 2.881651 2.197486 1.091263 1.762055 2.987301 6 7 8 6 H 0.000000 7 H 2.987299 0.000000 8 H 2.367243 1.755888 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.3037456 19.6588537 19.6312589 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0535804328 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.68D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000611 0.000549 0.001530 Rot= 1.000000 -0.000046 -0.000000 0.000115 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8543782365 A.U. after 5 cycles NFock= 5 Conv=0.99D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000552932 -0.000709240 -0.001378006 2 6 -0.000553041 0.001081355 0.001378261 3 6 -0.000549449 -0.001081367 0.001379823 4 1 0.000549214 0.000709261 -0.001379357 5 1 0.000000927 0.000000486 0.000000449 6 1 0.000000675 -0.000000899 -0.000000424 7 1 -0.000001128 -0.000000462 -0.000000176 8 1 -0.000000130 0.000000866 -0.000000570 ------------------------------------------------------------------- Cartesian Forces: Max 0.001379823 RMS 0.000711949 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001301364 RMS 0.000382740 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 463 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.81D-06 DEPred=-3.81D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.59D-02 DXNew= 5.0454D-01 7.7841D-02 Trust test= 1.00D+00 RLast= 2.59D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01119 0.05242 0.05297 0.05345 0.15968 Eigenvalues --- 0.16000 0.16000 0.16000 0.16072 0.16578 Eigenvalues --- 0.28296 0.34631 0.34636 0.34636 0.34636 Eigenvalues --- 0.34642 0.355131000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.11870027D-02 Quartic linear search produced a step of 0.00110. Iteration 1 RMS(Cart)= 0.00000953 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06271 0.00000 -0.00000 0.00000 0.00000 2.06271 R2 2.91364 -0.00000 0.00000 -0.00001 -0.00001 2.91364 R3 2.06349 0.00000 -0.00000 0.00000 0.00000 2.06349 R4 2.06219 0.00000 0.00000 0.00000 0.00000 2.06219 R5 2.06271 0.00000 -0.00000 0.00000 0.00000 2.06271 R6 2.06349 0.00000 -0.00000 0.00000 0.00000 2.06349 R7 2.06219 0.00000 0.00000 0.00000 0.00000 2.06219 A1 1.95049 -0.00000 0.00000 -0.00001 -0.00001 1.95047 A2 1.85987 0.00044 0.00000 0.00001 0.00001 1.85988 A3 1.87894 -0.00043 -0.00000 0.00000 0.00000 1.87894 A4 1.94579 0.00023 0.00000 -0.00001 -0.00001 1.94579 A5 1.95485 -0.00023 -0.00000 -0.00000 -0.00000 1.95485 A6 1.86889 0.00000 -0.00000 0.00001 0.00001 1.86889 A7 1.95049 -0.00000 0.00000 -0.00001 -0.00001 1.95048 A8 1.94579 0.00023 0.00000 -0.00001 -0.00001 1.94579 A9 1.95485 -0.00023 -0.00000 -0.00000 -0.00000 1.95485 A10 1.85987 0.00044 0.00000 0.00001 0.00001 1.85988 A11 1.87894 -0.00043 -0.00000 0.00000 0.00000 1.87894 A12 1.86888 0.00000 -0.00000 0.00001 0.00001 1.86889 D1 -2.25148 -0.00130 0.00000 0.00000 0.00000 -2.25148 D2 -0.17212 -0.00059 0.00001 -0.00000 0.00000 -0.17212 D3 1.92169 -0.00059 0.00001 0.00000 0.00001 1.92170 D4 -0.17212 -0.00059 0.00001 -0.00000 0.00000 -0.17212 D5 1.90724 0.00012 0.00001 -0.00001 0.00001 1.90724 D6 -2.28214 0.00013 0.00001 0.00000 0.00001 -2.28213 D7 1.92169 -0.00059 0.00001 0.00000 0.00001 1.92170 D8 -2.28214 0.00013 0.00001 0.00000 0.00001 -2.28212 D9 -0.18833 0.00013 0.00001 0.00001 0.00002 -0.18831 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000022 0.001800 YES RMS Displacement 0.000010 0.001200 YES Predicted change in Energy=-3.813978D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0915 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5418 -DE/DX = 0.0 ! ! R3 R(2,5) 1.092 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0913 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0915 -DE/DX = 0.0 ! ! R6 R(3,7) 1.092 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0913 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.7546 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.5628 -DE/DX = 0.0004 ! ! A3 A(1,2,6) 107.6552 -DE/DX = -0.0004 ! ! A4 A(3,2,5) 111.4856 -DE/DX = 0.0002 ! ! A5 A(3,2,6) 112.0045 -DE/DX = -0.0002 ! ! A6 A(5,2,6) 107.0792 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.7549 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.4856 -DE/DX = 0.0002 ! ! A9 A(2,3,8) 112.0046 -DE/DX = -0.0002 ! ! A10 A(4,3,7) 106.5625 -DE/DX = 0.0004 ! ! A11 A(4,3,8) 107.6553 -DE/DX = -0.0004 ! ! A12 A(7,3,8) 107.0791 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -129.0002 -DE/DX = -0.0013 ! ! D2 D(1,2,3,7) -9.8619 -DE/DX = -0.0006 ! ! D3 D(1,2,3,8) 110.1046 -DE/DX = -0.0006 ! ! D4 D(5,2,3,4) -9.8617 -DE/DX = -0.0006 ! ! D5 D(5,2,3,7) 109.2765 -DE/DX = 0.0001 ! ! D6 D(5,2,3,8) -130.757 -DE/DX = 0.0001 ! ! D7 D(6,2,3,4) 110.1048 -DE/DX = -0.0006 ! ! D8 D(6,2,3,7) -130.7569 -DE/DX = 0.0001 ! ! D9 D(6,2,3,8) -10.7904 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00082797 RMS(Int)= 0.00126409 Iteration 2 RMS(Cart)= 0.00000112 RMS(Int)= 0.00126409 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126409 Iteration 1 RMS(Cart)= 0.00048588 RMS(Int)= 0.00074197 Iteration 2 RMS(Cart)= 0.00028522 RMS(Int)= 0.00082703 Iteration 3 RMS(Cart)= 0.00016744 RMS(Int)= 0.00094163 Iteration 4 RMS(Cart)= 0.00009830 RMS(Int)= 0.00102398 Iteration 5 RMS(Cart)= 0.00005771 RMS(Int)= 0.00107626 Iteration 6 RMS(Cart)= 0.00003388 RMS(Int)= 0.00110811 Iteration 7 RMS(Cart)= 0.00001989 RMS(Int)= 0.00112716 Iteration 8 RMS(Cart)= 0.00001168 RMS(Int)= 0.00113847 Iteration 9 RMS(Cart)= 0.00000686 RMS(Int)= 0.00114514 Iteration 10 RMS(Cart)= 0.00000403 RMS(Int)= 0.00114908 Iteration 11 RMS(Cart)= 0.00000236 RMS(Int)= 0.00115139 Iteration 12 RMS(Cart)= 0.00000139 RMS(Int)= 0.00115275 Iteration 13 RMS(Cart)= 0.00000081 RMS(Int)= 0.00115355 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.535365 -0.914940 1.345777 2 6 0 0.002471 -0.001190 1.086448 3 6 0 1.434155 0.001192 1.658740 4 1 0 1.645034 0.914940 2.217358 5 1 0 -0.587134 0.827090 1.484790 6 1 0 -0.005162 0.093673 -0.000657 7 1 0 1.586710 -0.827087 2.353751 8 1 0 2.189052 -0.093675 0.876445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091539 0.000000 3 C 2.194596 1.541831 0.000000 4 H 2.976954 2.194599 1.091539 0.000000 5 H 1.748335 1.091952 2.190428 2.350947 0.000000 6 H 1.763889 1.091263 2.198587 2.883958 1.755889 7 H 2.350943 2.190428 1.091952 1.748331 2.866530 8 H 2.883955 2.198588 1.091264 1.763889 2.987491 6 7 8 6 H 0.000000 7 H 2.987489 0.000000 8 H 2.370438 1.755888 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.3046633 19.6635013 19.6267964 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0536978096 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.68D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000522 -0.000478 -0.001306 Rot= 1.000000 0.000040 -0.000000 -0.000100 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8543476163 A.U. after 6 cycles NFock= 6 Conv=0.30D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000665722 -0.000852953 -0.001653358 2 6 -0.000701079 0.001366144 0.001722869 3 6 -0.000679739 -0.001366172 0.001731538 4 1 0.000657315 0.000852990 -0.001656603 5 1 0.000004199 0.000156043 -0.000125857 6 1 0.000013698 -0.000168138 0.000049047 7 1 0.000083546 -0.000156011 -0.000093928 8 1 -0.000043661 0.000168098 0.000026291 ------------------------------------------------------------------- Cartesian Forces: Max 0.001731538 RMS 0.000880417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001597297 RMS 0.000473842 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 464 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01119 0.05225 0.05297 0.05362 0.15969 Eigenvalues --- 0.16000 0.16000 0.16000 0.16072 0.16578 Eigenvalues --- 0.28296 0.34631 0.34636 0.34636 0.34636 Eigenvalues --- 0.34642 0.355131000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.65165433D-06 EMin= 1.11852455D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00383574 RMS(Int)= 0.00001185 Iteration 2 RMS(Cart)= 0.00001098 RMS(Int)= 0.00000237 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000237 Iteration 1 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000074 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06271 -0.00001 0.00000 -0.00001 -0.00001 2.06270 R2 2.91364 0.00002 0.00000 0.00020 0.00020 2.91383 R3 2.06349 0.00007 0.00000 -0.00005 -0.00005 2.06344 R4 2.06219 -0.00006 0.00000 0.00001 0.00001 2.06220 R5 2.06271 -0.00001 0.00000 -0.00001 -0.00001 2.06270 R6 2.06349 0.00007 0.00000 -0.00005 -0.00005 2.06344 R7 2.06219 -0.00006 0.00000 0.00001 0.00001 2.06220 A1 1.95049 -0.00000 0.00000 0.00003 0.00003 1.95052 A2 1.85695 0.00057 0.00000 0.00336 0.00335 1.86030 A3 1.88179 -0.00055 0.00000 -0.00338 -0.00339 1.87840 A4 1.94422 0.00033 0.00000 0.00187 0.00187 1.94609 A5 1.95640 -0.00032 0.00000 -0.00174 -0.00174 1.95466 A6 1.86888 -0.00001 0.00000 -0.00003 -0.00003 1.86885 A7 1.95050 -0.00000 0.00000 0.00003 0.00003 1.95052 A8 1.94422 0.00033 0.00000 0.00187 0.00187 1.94609 A9 1.95641 -0.00032 0.00000 -0.00174 -0.00174 1.95467 A10 1.85694 0.00057 0.00000 0.00336 0.00335 1.86029 A11 1.88179 -0.00055 0.00000 -0.00338 -0.00339 1.87840 A12 1.86888 -0.00001 0.00000 -0.00003 -0.00003 1.86885 D1 -2.24275 -0.00160 0.00000 0.00000 0.00000 -2.24275 D2 -0.16816 -0.00066 0.00000 0.00553 0.00553 -0.16263 D3 1.92562 -0.00066 0.00000 0.00559 0.00559 1.93121 D4 -0.16816 -0.00066 0.00000 0.00553 0.00553 -0.16263 D5 1.90643 0.00028 0.00000 0.01105 0.01106 1.91749 D6 -2.28297 0.00028 0.00000 0.01112 0.01112 -2.27185 D7 1.92563 -0.00066 0.00000 0.00559 0.00559 1.93122 D8 -2.28297 0.00028 0.00000 0.01112 0.01112 -2.27185 D9 -0.18918 0.00028 0.00000 0.01118 0.01118 -0.17800 Item Value Threshold Converged? Maximum Force 0.000134 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.008773 0.001800 NO RMS Displacement 0.003835 0.001200 NO Predicted change in Energy=-3.819546D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.536674 -0.914012 1.346936 2 6 0 0.001840 -0.000591 1.087885 3 6 0 1.433621 0.000593 1.660217 4 1 0 1.645184 0.914011 2.219100 5 1 0 -0.587053 0.830609 1.481091 6 1 0 -0.003629 0.089031 0.000315 7 1 0 1.589201 -0.830607 2.351014 8 1 0 2.187271 -0.089032 0.876093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091532 0.000000 3 C 2.194701 1.541934 0.000000 4 H 2.977053 2.194703 1.091532 0.000000 5 H 1.750497 1.091925 2.191834 2.352550 0.000000 6 H 1.761709 1.091270 2.197449 2.884819 1.755853 7 H 2.352547 2.191833 1.091925 1.750493 2.872714 8 H 2.884816 2.197450 1.091270 1.761710 2.984733 6 7 8 6 H 0.000000 7 H 2.984732 0.000000 8 H 2.366165 1.755851 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.3079989 19.6559379 19.6295286 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0524372740 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.68D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000611 0.000556 0.001529 Rot= 1.000000 -0.000046 -0.000000 0.000116 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8543514397 A.U. after 5 cycles NFock= 5 Conv=0.96D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000523800 -0.000679576 -0.001305631 2 6 -0.000523815 0.001035959 0.001305962 3 6 -0.000520784 -0.001035973 0.001307298 4 1 0.000520429 0.000679597 -0.001306844 5 1 0.000000900 0.000000511 0.000000435 6 1 0.000000656 -0.000000856 -0.000000464 7 1 -0.000001097 -0.000000488 -0.000000168 8 1 -0.000000089 0.000000825 -0.000000588 ------------------------------------------------------------------- Cartesian Forces: Max 0.001307298 RMS 0.000676635 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001235578 RMS 0.000363388 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 464 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.82D-06 DEPred=-3.82D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.60D-02 DXNew= 5.0454D-01 7.8020D-02 Trust test= 1.00D+00 RLast= 2.60D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01117 0.05245 0.05296 0.05342 0.15968 Eigenvalues --- 0.16000 0.16000 0.16000 0.16073 0.16580 Eigenvalues --- 0.28297 0.34631 0.34636 0.34636 0.34636 Eigenvalues --- 0.34642 0.355151000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.11739463D-02 Quartic linear search produced a step of 0.00108. Iteration 1 RMS(Cart)= 0.00000922 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06270 0.00000 -0.00000 0.00000 0.00000 2.06270 R2 2.91383 -0.00000 0.00000 -0.00001 -0.00001 2.91383 R3 2.06344 0.00000 -0.00000 0.00000 0.00000 2.06344 R4 2.06220 0.00000 0.00000 0.00000 0.00000 2.06220 R5 2.06270 0.00000 -0.00000 0.00000 0.00000 2.06270 R6 2.06344 0.00000 -0.00000 0.00000 0.00000 2.06344 R7 2.06220 0.00000 0.00000 0.00000 0.00000 2.06220 A1 1.95052 -0.00000 0.00000 -0.00001 -0.00001 1.95051 A2 1.86030 0.00042 0.00000 0.00001 0.00001 1.86031 A3 1.87840 -0.00040 -0.00000 0.00000 0.00000 1.87840 A4 1.94609 0.00022 0.00000 -0.00001 -0.00001 1.94608 A5 1.95466 -0.00022 -0.00000 -0.00000 -0.00000 1.95466 A6 1.86885 0.00000 -0.00000 0.00001 0.00001 1.86886 A7 1.95052 -0.00000 0.00000 -0.00001 -0.00001 1.95051 A8 1.94609 0.00022 0.00000 -0.00001 -0.00001 1.94608 A9 1.95467 -0.00022 -0.00000 -0.00000 -0.00000 1.95466 A10 1.86029 0.00042 0.00000 0.00001 0.00001 1.86030 A11 1.87840 -0.00040 -0.00000 0.00000 0.00000 1.87840 A12 1.86885 0.00000 -0.00000 0.00001 0.00001 1.86886 D1 -2.24275 -0.00124 0.00000 0.00000 0.00000 -2.24275 D2 -0.16263 -0.00056 0.00001 -0.00000 0.00000 -0.16263 D3 1.93121 -0.00056 0.00001 0.00000 0.00001 1.93122 D4 -0.16263 -0.00056 0.00001 -0.00000 0.00000 -0.16263 D5 1.91749 0.00012 0.00001 -0.00001 0.00001 1.91750 D6 -2.27185 0.00012 0.00001 0.00000 0.00001 -2.27184 D7 1.93122 -0.00056 0.00001 0.00000 0.00001 1.93123 D8 -2.27185 0.00012 0.00001 0.00000 0.00001 -2.27184 D9 -0.17800 0.00012 0.00001 0.00001 0.00002 -0.17798 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000021 0.001800 YES RMS Displacement 0.000009 0.001200 YES Predicted change in Energy=-3.618255D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0915 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5419 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0919 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0913 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0915 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0919 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0913 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.7566 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.5872 -DE/DX = 0.0004 ! ! A3 A(1,2,6) 107.6244 -DE/DX = -0.0004 ! ! A4 A(3,2,5) 111.5025 -DE/DX = 0.0002 ! ! A5 A(3,2,6) 111.994 -DE/DX = -0.0002 ! ! A6 A(5,2,6) 107.0774 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.7568 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.5025 -DE/DX = 0.0002 ! ! A9 A(2,3,8) 111.9941 -DE/DX = -0.0002 ! ! A10 A(4,3,7) 106.5869 -DE/DX = 0.0004 ! ! A11 A(4,3,8) 107.6245 -DE/DX = -0.0004 ! ! A12 A(7,3,8) 107.0772 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -128.5002 -DE/DX = -0.0012 ! ! D2 D(1,2,3,7) -9.3182 -DE/DX = -0.0006 ! ! D3 D(1,2,3,8) 110.6503 -DE/DX = -0.0006 ! ! D4 D(5,2,3,4) -9.318 -DE/DX = -0.0006 ! ! D5 D(5,2,3,7) 109.864 -DE/DX = 0.0001 ! ! D6 D(5,2,3,8) -130.1675 -DE/DX = 0.0001 ! ! D7 D(6,2,3,4) 110.6506 -DE/DX = -0.0006 ! ! D8 D(6,2,3,7) -130.1674 -DE/DX = 0.0001 ! ! D9 D(6,2,3,8) -10.1989 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00082737 RMS(Int)= 0.00126408 Iteration 2 RMS(Cart)= 0.00000112 RMS(Int)= 0.00126408 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126408 Iteration 1 RMS(Cart)= 0.00048552 RMS(Int)= 0.00074195 Iteration 2 RMS(Cart)= 0.00028501 RMS(Int)= 0.00082701 Iteration 3 RMS(Cart)= 0.00016731 RMS(Int)= 0.00094161 Iteration 4 RMS(Cart)= 0.00009822 RMS(Int)= 0.00102396 Iteration 5 RMS(Cart)= 0.00005766 RMS(Int)= 0.00107623 Iteration 6 RMS(Cart)= 0.00003385 RMS(Int)= 0.00110808 Iteration 7 RMS(Cart)= 0.00001987 RMS(Int)= 0.00112713 Iteration 8 RMS(Cart)= 0.00001167 RMS(Int)= 0.00113843 Iteration 9 RMS(Cart)= 0.00000685 RMS(Int)= 0.00114511 Iteration 10 RMS(Cart)= 0.00000402 RMS(Int)= 0.00114904 Iteration 11 RMS(Cart)= 0.00000236 RMS(Int)= 0.00115135 Iteration 12 RMS(Cart)= 0.00000139 RMS(Int)= 0.00115271 Iteration 13 RMS(Cart)= 0.00000081 RMS(Int)= 0.00115351 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.537091 -0.912872 1.349614 2 6 0 0.002338 -0.001111 1.086645 3 6 0 1.434115 0.001113 1.658975 4 1 0 1.643640 0.912872 2.221327 5 1 0 -0.585850 0.830100 1.480881 6 1 0 -0.004900 0.088604 -0.000908 7 1 0 1.588475 -0.830098 2.350033 8 1 0 2.189034 -0.088606 0.876083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091533 0.000000 3 C 2.194704 1.541931 0.000000 4 H 2.974696 2.194707 1.091533 0.000000 5 H 1.748588 1.091925 2.190707 2.350689 0.000000 6 H 1.763545 1.091271 2.198551 2.887114 1.755852 7 H 2.350685 2.190707 1.091925 1.748585 2.870430 8 H 2.887111 2.198552 1.091271 1.763546 2.984927 6 7 8 6 H 0.000000 7 H 2.984925 0.000000 8 H 2.369359 1.755851 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.3088596 19.6606146 19.6250341 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0525493684 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.68D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000521 -0.000482 -0.001303 Rot= 1.000000 0.000040 -0.000000 -0.000101 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8543222092 A.U. after 6 cycles NFock= 6 Conv=0.30D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000636773 -0.000824313 -0.001580229 2 6 -0.000671276 0.001324234 0.001650162 3 6 -0.000651210 -0.001324262 0.001658320 4 1 0.000627878 0.000824349 -0.001583674 5 1 0.000004282 0.000155477 -0.000126742 6 1 0.000013671 -0.000168081 0.000049879 7 1 0.000084098 -0.000155446 -0.000094628 8 1 -0.000044216 0.000168043 0.000026912 ------------------------------------------------------------------- Cartesian Forces: Max 0.001658320 RMS 0.000845606 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001531605 RMS 0.000454702 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 465 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01117 0.05228 0.05296 0.05358 0.15969 Eigenvalues --- 0.16000 0.16000 0.16000 0.16073 0.16580 Eigenvalues --- 0.28297 0.34631 0.34636 0.34636 0.34636 Eigenvalues --- 0.34642 0.355151000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.67626398D-06 EMin= 1.11722279D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00384266 RMS(Int)= 0.00001190 Iteration 2 RMS(Cart)= 0.00001103 RMS(Int)= 0.00000238 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000238 Iteration 1 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000074 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06270 -0.00001 0.00000 -0.00001 -0.00001 2.06269 R2 2.91383 0.00002 0.00000 0.00019 0.00019 2.91401 R3 2.06344 0.00007 0.00000 -0.00005 -0.00005 2.06339 R4 2.06220 -0.00006 0.00000 0.00001 0.00001 2.06222 R5 2.06270 -0.00001 0.00000 -0.00001 -0.00001 2.06269 R6 2.06344 0.00007 0.00000 -0.00005 -0.00005 2.06339 R7 2.06220 -0.00006 0.00000 0.00001 0.00001 2.06222 A1 1.95053 -0.00000 0.00000 0.00003 0.00002 1.95055 A2 1.85737 0.00055 0.00000 0.00336 0.00336 1.86073 A3 1.88125 -0.00052 0.00000 -0.00339 -0.00339 1.87786 A4 1.94451 0.00032 0.00000 0.00187 0.00187 1.94638 A5 1.95622 -0.00031 0.00000 -0.00174 -0.00175 1.95447 A6 1.86885 -0.00001 0.00000 -0.00003 -0.00003 1.86882 A7 1.95053 -0.00000 0.00000 0.00003 0.00002 1.95056 A8 1.94451 0.00032 0.00000 0.00187 0.00187 1.94638 A9 1.95622 -0.00031 0.00000 -0.00174 -0.00175 1.95448 A10 1.85737 0.00055 0.00000 0.00337 0.00336 1.86073 A11 1.88125 -0.00052 0.00000 -0.00339 -0.00339 1.87786 A12 1.86885 -0.00001 0.00000 -0.00003 -0.00003 1.86882 D1 -2.23403 -0.00153 0.00000 0.00000 0.00000 -2.23402 D2 -0.15867 -0.00063 0.00000 0.00554 0.00554 -0.15313 D3 1.93515 -0.00063 0.00000 0.00560 0.00560 1.94075 D4 -0.15867 -0.00063 0.00000 0.00554 0.00554 -0.15313 D5 1.91668 0.00028 0.00000 0.01108 0.01108 1.92777 D6 -2.27268 0.00027 0.00000 0.01114 0.01114 -2.26154 D7 1.93516 -0.00063 0.00000 0.00560 0.00560 1.94076 D8 -2.27268 0.00027 0.00000 0.01114 0.01114 -2.26154 D9 -0.17885 0.00027 0.00000 0.01120 0.01120 -0.16765 Item Value Threshold Converged? Maximum Force 0.000134 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.008788 0.001800 NO RMS Displacement 0.003842 0.001200 NO Predicted change in Energy=-3.832199D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.538403 -0.911933 1.350772 2 6 0 0.001710 -0.000505 1.088083 3 6 0 1.433579 0.000507 1.660449 4 1 0 1.643792 0.911933 2.223070 5 1 0 -0.585747 0.833611 1.477165 6 1 0 -0.003372 0.083954 0.000090 7 1 0 1.590962 -0.833609 2.347270 8 1 0 2.187241 -0.083955 0.875753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091526 0.000000 3 C 2.194803 1.542029 0.000000 4 H 2.974789 2.194806 1.091526 0.000000 5 H 1.750755 1.091898 2.192108 2.352308 0.000000 6 H 1.761361 1.091278 2.197405 2.887965 1.755818 7 H 2.352305 2.192107 1.091898 1.750752 2.876590 8 H 2.887962 2.197406 1.091278 1.761362 2.982128 6 7 8 6 H 0.000000 7 H 2.982126 0.000000 8 H 2.365114 1.755817 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.3120242 19.6531155 19.6279385 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0513504060 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.68D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000611 0.000562 0.001529 Rot= 1.000000 -0.000047 -0.000000 0.000117 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8543260450 A.U. after 5 cycles NFock= 5 Conv=0.93D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000494333 -0.000648622 -0.001232387 2 6 -0.000494234 0.000988630 0.001232778 3 6 -0.000491767 -0.000988644 0.001233886 4 1 0.000491289 0.000648642 -0.001233469 5 1 0.000000886 0.000000517 0.000000410 6 1 0.000000632 -0.000000813 -0.000000466 7 1 -0.000001068 -0.000000495 -0.000000177 8 1 -0.000000071 0.000000784 -0.000000575 ------------------------------------------------------------------- Cartesian Forces: Max 0.001233886 RMS 0.000640655 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001168707 RMS 0.000343717 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 465 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.84D-06 DEPred=-3.83D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.61D-02 DXNew= 5.0454D-01 7.8189D-02 Trust test= 1.00D+00 RLast= 2.61D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01116 0.05247 0.05295 0.05339 0.15968 Eigenvalues --- 0.16000 0.16000 0.16000 0.16073 0.16582 Eigenvalues --- 0.28298 0.34631 0.34636 0.34636 0.34636 Eigenvalues --- 0.34642 0.355161000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.11617851D-02 Quartic linear search produced a step of 0.00105. Iteration 1 RMS(Cart)= 0.00000892 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06269 0.00000 -0.00000 0.00000 0.00000 2.06269 R2 2.91401 -0.00000 0.00000 -0.00001 -0.00001 2.91401 R3 2.06339 0.00000 -0.00000 0.00000 0.00000 2.06339 R4 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R5 2.06269 0.00000 -0.00000 0.00000 0.00000 2.06269 R6 2.06339 0.00000 -0.00000 0.00000 0.00000 2.06339 R7 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 A1 1.95055 -0.00000 0.00000 -0.00001 -0.00001 1.95054 A2 1.86073 0.00039 0.00000 0.00001 0.00001 1.86074 A3 1.87786 -0.00038 -0.00000 0.00000 0.00000 1.87786 A4 1.94638 0.00021 0.00000 -0.00001 -0.00001 1.94637 A5 1.95447 -0.00021 -0.00000 -0.00000 -0.00000 1.95447 A6 1.86882 0.00000 -0.00000 0.00001 0.00001 1.86883 A7 1.95056 -0.00000 0.00000 -0.00001 -0.00001 1.95055 A8 1.94638 0.00021 0.00000 -0.00001 -0.00001 1.94637 A9 1.95448 -0.00021 -0.00000 -0.00000 -0.00000 1.95447 A10 1.86073 0.00039 0.00000 0.00001 0.00001 1.86074 A11 1.87786 -0.00038 -0.00000 0.00000 0.00000 1.87786 A12 1.86882 0.00000 -0.00000 0.00001 0.00001 1.86883 D1 -2.23402 -0.00117 0.00000 0.00000 0.00000 -2.23402 D2 -0.15313 -0.00053 0.00001 -0.00000 0.00000 -0.15313 D3 1.94075 -0.00053 0.00001 0.00000 0.00001 1.94076 D4 -0.15313 -0.00053 0.00001 -0.00000 0.00000 -0.15312 D5 1.92777 0.00011 0.00001 -0.00000 0.00001 1.92777 D6 -2.26154 0.00011 0.00001 0.00000 0.00001 -2.26153 D7 1.94076 -0.00053 0.00001 0.00000 0.00001 1.94077 D8 -2.26154 0.00011 0.00001 0.00000 0.00001 -2.26152 D9 -0.16765 0.00012 0.00001 0.00001 0.00002 -0.16764 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000019 0.001800 YES RMS Displacement 0.000009 0.001200 YES Predicted change in Energy=-3.419585D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0915 -DE/DX = 0.0 ! ! R2 R(2,3) 1.542 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0919 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0913 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0915 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0919 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0913 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.7584 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.6122 -DE/DX = 0.0004 ! ! A3 A(1,2,6) 107.5933 -DE/DX = -0.0004 ! ! A4 A(3,2,5) 111.5193 -DE/DX = 0.0002 ! ! A5 A(3,2,6) 111.9832 -DE/DX = -0.0002 ! ! A6 A(5,2,6) 107.0757 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.7586 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.5193 -DE/DX = 0.0002 ! ! A9 A(2,3,8) 111.9832 -DE/DX = -0.0002 ! ! A10 A(4,3,7) 106.6119 -DE/DX = 0.0004 ! ! A11 A(4,3,8) 107.5933 -DE/DX = -0.0004 ! ! A12 A(7,3,8) 107.0755 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -128.0002 -DE/DX = -0.0012 ! ! D2 D(1,2,3,7) -8.7737 -DE/DX = -0.0005 ! ! D3 D(1,2,3,8) 111.1968 -DE/DX = -0.0005 ! ! D4 D(5,2,3,4) -8.7736 -DE/DX = -0.0005 ! ! D5 D(5,2,3,7) 110.4528 -DE/DX = 0.0001 ! ! D6 D(5,2,3,8) -129.5766 -DE/DX = 0.0001 ! ! D7 D(6,2,3,4) 111.1971 -DE/DX = -0.0005 ! ! D8 D(6,2,3,7) -129.5765 -DE/DX = 0.0001 ! ! D9 D(6,2,3,8) -9.6059 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00082678 RMS(Int)= 0.00126407 Iteration 2 RMS(Cart)= 0.00000112 RMS(Int)= 0.00126407 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126407 Iteration 1 RMS(Cart)= 0.00048516 RMS(Int)= 0.00074194 Iteration 2 RMS(Cart)= 0.00028480 RMS(Int)= 0.00082699 Iteration 3 RMS(Cart)= 0.00016719 RMS(Int)= 0.00094159 Iteration 4 RMS(Cart)= 0.00009815 RMS(Int)= 0.00102393 Iteration 5 RMS(Cart)= 0.00005762 RMS(Int)= 0.00107621 Iteration 6 RMS(Cart)= 0.00003383 RMS(Int)= 0.00110805 Iteration 7 RMS(Cart)= 0.00001986 RMS(Int)= 0.00112710 Iteration 8 RMS(Cart)= 0.00001166 RMS(Int)= 0.00113840 Iteration 9 RMS(Cart)= 0.00000684 RMS(Int)= 0.00114507 Iteration 10 RMS(Cart)= 0.00000402 RMS(Int)= 0.00114900 Iteration 11 RMS(Cart)= 0.00000236 RMS(Int)= 0.00115132 Iteration 12 RMS(Cart)= 0.00000138 RMS(Int)= 0.00115268 Iteration 13 RMS(Cart)= 0.00000081 RMS(Int)= 0.00115347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.538814 -0.910784 1.353447 2 6 0 0.002207 -0.001030 1.086845 3 6 0 1.434072 0.001032 1.659210 4 1 0 1.642246 0.910784 2.225291 5 1 0 -0.584553 0.833098 1.476954 6 1 0 -0.004641 0.083523 -0.001132 7 1 0 1.590242 -0.833096 2.346294 8 1 0 2.189002 -0.083525 0.875742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091528 0.000000 3 C 2.194807 1.542026 0.000000 4 H 2.972414 2.194810 1.091528 0.000000 5 H 1.748849 1.091898 2.190981 2.350463 0.000000 6 H 1.763199 1.091279 2.198507 2.890251 1.755818 7 H 2.350459 2.190981 1.091898 1.748846 2.874314 8 H 2.890248 2.198508 1.091279 1.763200 2.982324 6 7 8 6 H 0.000000 7 H 2.982322 0.000000 8 H 2.368308 1.755816 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.3128352 19.6578223 19.6234137 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0514588784 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.68D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000520 -0.000487 -0.001300 Rot= 1.000000 0.000041 -0.000000 -0.000102 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8542982268 A.U. after 6 cycles NFock= 6 Conv=0.30D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000607481 -0.000794403 -0.001506226 2 6 -0.000641109 0.001280401 0.001576573 3 6 -0.000622335 -0.001280428 0.001584211 4 1 0.000598088 0.000794437 -0.001509874 5 1 0.000004363 0.000154901 -0.000127617 6 1 0.000013640 -0.000168016 0.000050716 7 1 0.000084645 -0.000154873 -0.000095320 8 1 -0.000044772 0.000167980 0.000027538 ------------------------------------------------------------------- Cartesian Forces: Max 0.001584211 RMS 0.000810155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001464832 RMS 0.000435264 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 466 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01116 0.05230 0.05296 0.05355 0.15969 Eigenvalues --- 0.16000 0.16000 0.16000 0.16073 0.16582 Eigenvalues --- 0.28298 0.34631 0.34636 0.34636 0.34636 Eigenvalues --- 0.34642 0.355161000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.69975953D-06 EMin= 1.11601063D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00384915 RMS(Int)= 0.00001194 Iteration 2 RMS(Cart)= 0.00001108 RMS(Int)= 0.00000238 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000238 Iteration 1 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000073 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06269 -0.00001 0.00000 -0.00001 -0.00001 2.06268 R2 2.91401 0.00002 0.00000 0.00018 0.00018 2.91418 R3 2.06339 0.00007 0.00000 -0.00005 -0.00005 2.06334 R4 2.06222 -0.00006 0.00000 0.00002 0.00002 2.06223 R5 2.06269 -0.00001 0.00000 -0.00001 -0.00001 2.06268 R6 2.06339 0.00007 0.00000 -0.00005 -0.00005 2.06334 R7 2.06222 -0.00006 0.00000 0.00002 0.00002 2.06223 A1 1.95056 -0.00000 0.00000 0.00003 0.00002 1.95058 A2 1.85781 0.00052 0.00000 0.00337 0.00337 1.86118 A3 1.88071 -0.00050 0.00000 -0.00340 -0.00340 1.87731 A4 1.94481 0.00031 0.00000 0.00187 0.00187 1.94667 A5 1.95603 -0.00030 0.00000 -0.00175 -0.00175 1.95428 A6 1.86882 -0.00001 0.00000 -0.00003 -0.00002 1.86880 A7 1.95056 -0.00000 0.00000 0.00003 0.00002 1.95059 A8 1.94481 0.00031 0.00000 0.00187 0.00187 1.94667 A9 1.95603 -0.00030 0.00000 -0.00175 -0.00175 1.95428 A10 1.85781 0.00052 0.00000 0.00337 0.00337 1.86118 A11 1.88071 -0.00050 0.00000 -0.00340 -0.00340 1.87731 A12 1.86882 -0.00001 0.00000 -0.00003 -0.00002 1.86879 D1 -2.22530 -0.00146 0.00000 0.00000 0.00000 -2.22530 D2 -0.14917 -0.00060 0.00000 0.00555 0.00555 -0.14362 D3 1.94469 -0.00060 0.00000 0.00561 0.00561 1.95030 D4 -0.14917 -0.00060 0.00000 0.00555 0.00555 -0.14362 D5 1.92696 0.00027 0.00000 0.01110 0.01111 1.93807 D6 -2.26237 0.00027 0.00000 0.01116 0.01116 -2.25120 D7 1.94469 -0.00060 0.00000 0.00561 0.00561 1.95030 D8 -2.26236 0.00027 0.00000 0.01116 0.01116 -2.25120 D9 -0.16850 0.00026 0.00000 0.01122 0.01122 -0.15728 Item Value Threshold Converged? Maximum Force 0.000134 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.008801 0.001800 NO RMS Displacement 0.003849 0.001200 NO Predicted change in Energy=-3.844299D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.540128 -0.909836 1.354603 2 6 0 0.001582 -0.000417 1.088283 3 6 0 1.433534 0.000418 1.660683 4 1 0 1.642401 0.909835 2.227034 5 1 0 -0.584428 0.836601 1.473221 6 1 0 -0.003119 0.078866 -0.000110 7 1 0 1.592725 -0.836599 2.343503 8 1 0 2.187195 -0.078867 0.875433 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091521 0.000000 3 C 2.194901 1.542119 0.000000 4 H 2.972502 2.194903 1.091521 0.000000 5 H 1.751020 1.091871 2.192377 2.352098 0.000000 6 H 1.761010 1.091287 2.197353 2.891093 1.755787 7 H 2.352094 2.192376 1.091871 1.751018 2.880448 8 H 2.891090 2.197354 1.091287 1.761011 2.979484 6 7 8 6 H 0.000000 7 H 2.979482 0.000000 8 H 2.364092 1.755785 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.3158254 19.6503907 19.6264921 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0503226927 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.68D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000611 0.000569 0.001528 Rot= 1.000000 -0.000047 -0.000000 0.000119 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8543020744 A.U. after 5 cycles NFock= 5 Conv=0.90D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000464546 -0.000616417 -0.001158337 2 6 -0.000464330 0.000939393 0.001158791 3 6 -0.000462428 -0.000939406 0.001159669 4 1 0.000461824 0.000616437 -0.001159291 5 1 0.000000873 0.000000523 0.000000385 6 1 0.000000607 -0.000000769 -0.000000468 7 1 -0.000001038 -0.000000502 -0.000000187 8 1 -0.000000053 0.000000742 -0.000000562 ------------------------------------------------------------------- Cartesian Forces: Max 0.001159669 RMS 0.000604041 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001100808 RMS 0.000323745 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 466 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.85D-06 DEPred=-3.84D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.61D-02 DXNew= 5.0454D-01 7.8350D-02 Trust test= 1.00D+00 RLast= 2.61D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01115 0.05249 0.05295 0.05336 0.15968 Eigenvalues --- 0.16000 0.16000 0.16000 0.16074 0.16583 Eigenvalues --- 0.28299 0.34631 0.34636 0.34636 0.34636 Eigenvalues --- 0.34642 0.355171000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.11505216D-02 Quartic linear search produced a step of 0.00102. Iteration 1 RMS(Cart)= 0.00000863 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06268 0.00000 -0.00000 0.00000 0.00000 2.06268 R2 2.91418 -0.00000 0.00000 -0.00001 -0.00001 2.91418 R3 2.06334 0.00000 -0.00000 0.00000 0.00000 2.06334 R4 2.06223 0.00000 0.00000 0.00000 0.00000 2.06223 R5 2.06268 0.00000 -0.00000 0.00000 0.00000 2.06268 R6 2.06334 0.00000 -0.00000 0.00000 0.00000 2.06334 R7 2.06223 0.00000 0.00000 0.00000 0.00000 2.06223 A1 1.95058 -0.00000 0.00000 -0.00001 -0.00001 1.95057 A2 1.86118 0.00037 0.00000 0.00001 0.00001 1.86119 A3 1.87731 -0.00036 -0.00000 0.00000 0.00000 1.87731 A4 1.94667 0.00020 0.00000 -0.00001 -0.00001 1.94667 A5 1.95428 -0.00020 -0.00000 -0.00000 -0.00000 1.95428 A6 1.86880 0.00000 -0.00000 0.00001 0.00001 1.86881 A7 1.95059 -0.00000 0.00000 -0.00001 -0.00001 1.95058 A8 1.94667 0.00020 0.00000 -0.00001 -0.00001 1.94667 A9 1.95428 -0.00020 -0.00000 -0.00000 -0.00000 1.95428 A10 1.86118 0.00037 0.00000 0.00001 0.00001 1.86119 A11 1.87731 -0.00036 -0.00000 0.00000 0.00000 1.87731 A12 1.86879 0.00000 -0.00000 0.00001 0.00001 1.86880 D1 -2.22530 -0.00110 0.00000 0.00000 0.00000 -2.22530 D2 -0.14362 -0.00050 0.00001 -0.00000 0.00000 -0.14361 D3 1.95030 -0.00050 0.00001 0.00000 0.00001 1.95031 D4 -0.14362 -0.00050 0.00001 -0.00000 0.00000 -0.14361 D5 1.93807 0.00010 0.00001 -0.00000 0.00001 1.93807 D6 -2.25120 0.00011 0.00001 0.00000 0.00001 -2.25119 D7 1.95030 -0.00050 0.00001 0.00000 0.00001 1.95031 D8 -2.25120 0.00011 0.00001 0.00000 0.00001 -2.25119 D9 -0.15728 0.00011 0.00001 0.00001 0.00002 -0.15727 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000018 0.001800 YES RMS Displacement 0.000009 0.001200 YES Predicted change in Energy=-3.218107D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0915 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5421 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0919 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0913 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0915 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0919 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0913 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.7602 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.6377 -DE/DX = 0.0004 ! ! A3 A(1,2,6) 107.5618 -DE/DX = -0.0004 ! ! A4 A(3,2,5) 111.5361 -DE/DX = 0.0002 ! ! A5 A(3,2,6) 111.972 -DE/DX = -0.0002 ! ! A6 A(5,2,6) 107.0742 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.7604 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.5361 -DE/DX = 0.0002 ! ! A9 A(2,3,8) 111.9721 -DE/DX = -0.0002 ! ! A10 A(4,3,7) 106.6375 -DE/DX = 0.0004 ! ! A11 A(4,3,8) 107.5619 -DE/DX = -0.0004 ! ! A12 A(7,3,8) 107.074 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -127.5002 -DE/DX = -0.0011 ! ! D2 D(1,2,3,7) -8.2287 -DE/DX = -0.0005 ! ! D3 D(1,2,3,8) 111.7439 -DE/DX = -0.0005 ! ! D4 D(5,2,3,4) -8.2285 -DE/DX = -0.0005 ! ! D5 D(5,2,3,7) 111.043 -DE/DX = 0.0001 ! ! D6 D(5,2,3,8) -128.9844 -DE/DX = 0.0001 ! ! D7 D(6,2,3,4) 111.7442 -DE/DX = -0.0005 ! ! D8 D(6,2,3,7) -128.9843 -DE/DX = 0.0001 ! ! D9 D(6,2,3,8) -9.0117 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00082618 RMS(Int)= 0.00126406 Iteration 2 RMS(Cart)= 0.00000112 RMS(Int)= 0.00126406 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126406 Iteration 1 RMS(Cart)= 0.00048480 RMS(Int)= 0.00074192 Iteration 2 RMS(Cart)= 0.00028458 RMS(Int)= 0.00082697 Iteration 3 RMS(Cart)= 0.00016706 RMS(Int)= 0.00094157 Iteration 4 RMS(Cart)= 0.00009807 RMS(Int)= 0.00102391 Iteration 5 RMS(Cart)= 0.00005757 RMS(Int)= 0.00107618 Iteration 6 RMS(Cart)= 0.00003380 RMS(Int)= 0.00110802 Iteration 7 RMS(Cart)= 0.00001984 RMS(Int)= 0.00112707 Iteration 8 RMS(Cart)= 0.00001165 RMS(Int)= 0.00113837 Iteration 9 RMS(Cart)= 0.00000684 RMS(Int)= 0.00114504 Iteration 10 RMS(Cart)= 0.00000401 RMS(Int)= 0.00114897 Iteration 11 RMS(Cart)= 0.00000236 RMS(Int)= 0.00115128 Iteration 12 RMS(Cart)= 0.00000138 RMS(Int)= 0.00115264 Iteration 13 RMS(Cart)= 0.00000081 RMS(Int)= 0.00115344 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.540532 -0.908677 1.357274 2 6 0 0.002078 -0.000947 1.087048 3 6 0 1.434026 0.000948 1.659446 4 1 0 1.640852 0.908677 2.229248 5 1 0 -0.583242 0.836083 1.473010 6 1 0 -0.004385 0.078431 -0.001330 7 1 0 1.592011 -0.836081 2.342532 8 1 0 2.188953 -0.078433 0.875423 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091523 0.000000 3 C 2.194905 1.542115 0.000000 4 H 2.970109 2.194907 1.091523 0.000000 5 H 1.749116 1.091872 2.191250 2.350268 0.000000 6 H 1.762850 1.091288 2.198456 2.893370 1.755787 7 H 2.350264 2.191250 1.091871 1.749113 2.878181 8 H 2.893367 2.198457 1.091288 1.762851 2.979683 6 7 8 6 H 0.000000 7 H 2.979681 0.000000 8 H 2.367284 1.755785 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.3165864 19.6551275 19.6219374 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0504275768 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.68D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000519 -0.000491 -0.001297 Rot= 1.000000 0.000041 -0.000000 -0.000103 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8542756903 A.U. after 6 cycles NFock= 6 Conv=0.30D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000577875 -0.000763239 -0.001431418 2 6 -0.000610612 0.001234670 0.001502167 3 6 -0.000593138 -0.001234695 0.001509282 4 1 0.000567969 0.000763270 -0.001435275 5 1 0.000004442 0.000154317 -0.000128480 6 1 0.000013606 -0.000167943 0.000051557 7 1 0.000085187 -0.000154290 -0.000096002 8 1 -0.000045329 0.000167911 0.000028168 ------------------------------------------------------------------- Cartesian Forces: Max 0.001509282 RMS 0.000774094 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001397032 RMS 0.000415548 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 467 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01115 0.05232 0.05295 0.05352 0.15968 Eigenvalues --- 0.16000 0.16000 0.16000 0.16074 0.16584 Eigenvalues --- 0.28299 0.34631 0.34636 0.34636 0.34636 Eigenvalues --- 0.34642 0.355171000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.72211294D-06 EMin= 1.11488834D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00385519 RMS(Int)= 0.00001198 Iteration 2 RMS(Cart)= 0.00001112 RMS(Int)= 0.00000239 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000239 Iteration 1 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000073 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06268 -0.00001 0.00000 -0.00001 -0.00001 2.06267 R2 2.91418 0.00002 0.00000 0.00017 0.00017 2.91434 R3 2.06334 0.00007 0.00000 -0.00005 -0.00005 2.06329 R4 2.06223 -0.00006 0.00000 0.00002 0.00002 2.06225 R5 2.06268 -0.00001 0.00000 -0.00001 -0.00001 2.06267 R6 2.06334 0.00007 0.00000 -0.00005 -0.00005 2.06329 R7 2.06223 -0.00006 0.00000 0.00002 0.00002 2.06225 A1 1.95059 -0.00001 0.00000 0.00002 0.00002 1.95061 A2 1.85826 0.00050 0.00000 0.00338 0.00338 1.86163 A3 1.88016 -0.00048 0.00000 -0.00340 -0.00341 1.87676 A4 1.94510 0.00030 0.00000 0.00187 0.00186 1.94697 A5 1.95584 -0.00029 0.00000 -0.00176 -0.00176 1.95408 A6 1.86880 -0.00001 0.00000 -0.00002 -0.00002 1.86877 A7 1.95059 -0.00001 0.00000 0.00002 0.00002 1.95061 A8 1.94510 0.00030 0.00000 0.00187 0.00186 1.94697 A9 1.95584 -0.00029 0.00000 -0.00176 -0.00176 1.95408 A10 1.85826 0.00050 0.00000 0.00338 0.00338 1.86163 A11 1.88016 -0.00048 0.00000 -0.00340 -0.00341 1.87676 A12 1.86879 -0.00001 0.00000 -0.00002 -0.00002 1.86877 D1 -2.21657 -0.00140 0.00000 0.00000 0.00000 -2.21657 D2 -0.13966 -0.00057 0.00000 0.00556 0.00556 -0.13409 D3 1.95424 -0.00057 0.00000 0.00562 0.00562 1.95986 D4 -0.13966 -0.00057 0.00000 0.00556 0.00556 -0.13409 D5 1.93726 0.00026 0.00000 0.01112 0.01113 1.94839 D6 -2.25203 0.00026 0.00000 0.01119 0.01118 -2.24085 D7 1.95424 -0.00057 0.00000 0.00562 0.00562 1.95986 D8 -2.25203 0.00026 0.00000 0.01119 0.01119 -2.24084 D9 -0.15813 0.00026 0.00000 0.01125 0.01124 -0.14689 Item Value Threshold Converged? Maximum Force 0.000134 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.008814 0.001800 NO RMS Displacement 0.003855 0.001200 NO Predicted change in Energy=-3.855832D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.541848 -0.907718 1.358429 2 6 0 0.001455 -0.000326 1.088486 3 6 0 1.433486 0.000328 1.660917 4 1 0 1.641009 0.907718 2.230992 5 1 0 -0.583096 0.839576 1.469261 6 1 0 -0.002869 0.073767 -0.000284 7 1 0 1.594489 -0.839574 2.339715 8 1 0 2.187134 -0.073769 0.875135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091517 0.000000 3 C 2.194992 1.542203 0.000000 4 H 2.970192 2.194995 1.091517 0.000000 5 H 1.751292 1.091845 2.192641 2.351918 0.000000 6 H 1.760657 1.091296 2.197293 2.894201 1.755758 7 H 2.351915 2.192640 1.091845 1.751290 2.884288 8 H 2.894199 2.197295 1.091296 1.760658 2.976803 6 7 8 6 H 0.000000 7 H 2.976801 0.000000 8 H 2.363099 1.755756 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.3193986 19.6477664 19.6251914 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0493554581 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.68D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000610 0.000575 0.001527 Rot= 1.000000 -0.000048 -0.000000 0.000120 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8542795492 A.U. after 5 cycles NFock= 5 Conv=0.87D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000434468 -0.000582979 -0.001083552 2 6 -0.000434140 0.000888275 0.001084067 3 6 -0.000432791 -0.000888288 0.001084722 4 1 0.000432064 0.000582997 -0.001084379 5 1 0.000000859 0.000000529 0.000000360 6 1 0.000000582 -0.000000722 -0.000000470 7 1 -0.000001007 -0.000000510 -0.000000198 8 1 -0.000000034 0.000000698 -0.000000549 ------------------------------------------------------------------- Cartesian Forces: Max 0.001084722 RMS 0.000566821 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001031937 RMS 0.000303488 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 467 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.86D-06 DEPred=-3.86D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.62D-02 DXNew= 5.0454D-01 7.8502D-02 Trust test= 1.00D+00 RLast= 2.62D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01114 0.05251 0.05294 0.05333 0.15968 Eigenvalues --- 0.16000 0.16000 0.16000 0.16074 0.16585 Eigenvalues --- 0.28299 0.34631 0.34636 0.34636 0.34636 Eigenvalues --- 0.34642 0.355191000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.11401593D-02 Quartic linear search produced a step of 0.00099. Iteration 1 RMS(Cart)= 0.00000832 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06267 0.00000 -0.00000 0.00000 0.00000 2.06267 R2 2.91434 -0.00000 0.00000 -0.00001 -0.00001 2.91434 R3 2.06329 0.00000 -0.00000 0.00000 0.00000 2.06329 R4 2.06225 0.00000 0.00000 0.00000 0.00000 2.06225 R5 2.06267 0.00000 -0.00000 0.00000 0.00000 2.06267 R6 2.06329 0.00000 -0.00000 0.00000 0.00000 2.06329 R7 2.06225 0.00000 0.00000 0.00000 0.00000 2.06225 A1 1.95061 -0.00000 0.00000 -0.00001 -0.00001 1.95060 A2 1.86163 0.00035 0.00000 0.00001 0.00001 1.86165 A3 1.87676 -0.00034 -0.00000 0.00000 0.00000 1.87676 A4 1.94697 0.00018 0.00000 -0.00001 -0.00001 1.94696 A5 1.95408 -0.00018 -0.00000 -0.00000 -0.00000 1.95408 A6 1.86877 0.00000 -0.00000 0.00001 0.00001 1.86878 A7 1.95061 -0.00000 0.00000 -0.00001 -0.00001 1.95061 A8 1.94697 0.00018 0.00000 -0.00001 -0.00001 1.94696 A9 1.95408 -0.00018 -0.00000 -0.00000 -0.00000 1.95408 A10 1.86163 0.00035 0.00000 0.00001 0.00001 1.86164 A11 1.87676 -0.00034 -0.00000 0.00000 -0.00000 1.87676 A12 1.86877 0.00000 -0.00000 0.00001 0.00001 1.86878 D1 -2.21657 -0.00103 0.00000 0.00000 0.00000 -2.21657 D2 -0.13409 -0.00047 0.00001 -0.00000 0.00000 -0.13409 D3 1.95986 -0.00046 0.00001 0.00000 0.00001 1.95987 D4 -0.13409 -0.00047 0.00001 -0.00000 0.00000 -0.13409 D5 1.94839 0.00010 0.00001 -0.00000 0.00001 1.94839 D6 -2.24085 0.00010 0.00001 0.00000 0.00001 -2.24083 D7 1.95986 -0.00046 0.00001 0.00000 0.00001 1.95987 D8 -2.24084 0.00010 0.00001 0.00000 0.00001 -2.24083 D9 -0.14689 0.00010 0.00001 0.00001 0.00002 -0.14687 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000017 0.001800 YES RMS Displacement 0.000008 0.001200 YES Predicted change in Energy=-3.014015D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0915 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5422 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0918 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0913 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0915 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0918 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0913 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.7618 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.6638 -DE/DX = 0.0003 ! ! A3 A(1,2,6) 107.5301 -DE/DX = -0.0003 ! ! A4 A(3,2,5) 111.5529 -DE/DX = 0.0002 ! ! A5 A(3,2,6) 111.9606 -DE/DX = -0.0002 ! ! A6 A(5,2,6) 107.0729 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.762 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.5529 -DE/DX = 0.0002 ! ! A9 A(2,3,8) 111.9607 -DE/DX = -0.0002 ! ! A10 A(4,3,7) 106.6636 -DE/DX = 0.0003 ! ! A11 A(4,3,8) 107.5302 -DE/DX = -0.0003 ! ! A12 A(7,3,8) 107.0727 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -127.0002 -DE/DX = -0.001 ! ! D2 D(1,2,3,7) -7.683 -DE/DX = -0.0005 ! ! D3 D(1,2,3,8) 112.2917 -DE/DX = -0.0005 ! ! D4 D(5,2,3,4) -7.6829 -DE/DX = -0.0005 ! ! D5 D(5,2,3,7) 111.6343 -DE/DX = 0.0001 ! ! D6 D(5,2,3,8) -128.391 -DE/DX = 0.0001 ! ! D7 D(6,2,3,4) 112.292 -DE/DX = -0.0005 ! ! D8 D(6,2,3,7) -128.3909 -DE/DX = 0.0001 ! ! D9 D(6,2,3,8) -8.4162 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00082557 RMS(Int)= 0.00126405 Iteration 2 RMS(Cart)= 0.00000113 RMS(Int)= 0.00126405 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126405 Iteration 1 RMS(Cart)= 0.00048444 RMS(Int)= 0.00074191 Iteration 2 RMS(Cart)= 0.00028436 RMS(Int)= 0.00082696 Iteration 3 RMS(Cart)= 0.00016693 RMS(Int)= 0.00094155 Iteration 4 RMS(Cart)= 0.00009799 RMS(Int)= 0.00102389 Iteration 5 RMS(Cart)= 0.00005753 RMS(Int)= 0.00107616 Iteration 6 RMS(Cart)= 0.00003377 RMS(Int)= 0.00110799 Iteration 7 RMS(Cart)= 0.00001983 RMS(Int)= 0.00112704 Iteration 8 RMS(Cart)= 0.00001164 RMS(Int)= 0.00113834 Iteration 9 RMS(Cart)= 0.00000683 RMS(Int)= 0.00114501 Iteration 10 RMS(Cart)= 0.00000401 RMS(Int)= 0.00114894 Iteration 11 RMS(Cart)= 0.00000235 RMS(Int)= 0.00115125 Iteration 12 RMS(Cart)= 0.00000138 RMS(Int)= 0.00115261 Iteration 13 RMS(Cart)= 0.00000081 RMS(Int)= 0.00115341 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.542245 -0.906550 1.361097 2 6 0 0.001950 -0.000861 1.087254 3 6 0 1.433977 0.000863 1.659683 4 1 0 1.639458 0.906550 2.233198 5 1 0 -0.581917 0.839054 1.469048 6 1 0 -0.004133 0.073329 -0.001502 7 1 0 1.593782 -0.839052 2.338749 8 1 0 2.188889 -0.073331 0.875124 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091518 0.000000 3 C 2.194996 1.542200 0.000000 4 H 2.967781 2.194998 1.091518 0.000000 5 H 1.749389 1.091845 2.191514 2.350104 0.000000 6 H 1.762499 1.091297 2.198396 2.896469 1.755758 7 H 2.350101 2.191514 1.091845 1.749387 2.882028 8 H 2.896467 2.198398 1.091297 1.762500 2.977005 6 7 8 6 H 0.000000 7 H 2.977002 0.000000 8 H 2.366289 1.755756 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.3201094 19.6525327 19.6206070 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0494566388 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.68D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000517 -0.000496 -0.001294 Rot= 1.000000 0.000041 -0.000000 -0.000104 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8542546195 A.U. after 6 cycles NFock= 6 Conv=0.30D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000547983 -0.000730839 -0.001355875 2 6 -0.000579813 0.001187067 0.001427016 3 6 -0.000563645 -0.001187090 0.001433605 4 1 0.000537551 0.000730868 -0.001359946 5 1 0.000004519 0.000153723 -0.000129332 6 1 0.000013570 -0.000167862 0.000052404 7 1 0.000085723 -0.000153700 -0.000096675 8 1 -0.000045888 0.000167833 0.000028804 ------------------------------------------------------------------- Cartesian Forces: Max 0.001433605 RMS 0.000737453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001328262 RMS 0.000395573 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 468 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01114 0.05235 0.05294 0.05349 0.15968 Eigenvalues --- 0.16000 0.16000 0.16000 0.16074 0.16585 Eigenvalues --- 0.28299 0.34631 0.34636 0.34636 0.34636 Eigenvalues --- 0.34642 0.355191000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.74329751D-06 EMin= 1.11385628D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00386079 RMS(Int)= 0.00001201 Iteration 2 RMS(Cart)= 0.00001116 RMS(Int)= 0.00000240 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000240 Iteration 1 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000073 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06267 -0.00001 0.00000 -0.00001 -0.00001 2.06266 R2 2.91434 0.00001 0.00000 0.00016 0.00016 2.91449 R3 2.06329 0.00007 0.00000 -0.00005 -0.00005 2.06324 R4 2.06225 -0.00006 0.00000 0.00002 0.00002 2.06227 R5 2.06267 -0.00001 0.00000 -0.00001 -0.00001 2.06266 R6 2.06329 0.00007 0.00000 -0.00005 -0.00005 2.06324 R7 2.06225 -0.00006 0.00000 0.00002 0.00002 2.06227 A1 1.95062 -0.00001 0.00000 0.00002 0.00002 1.95064 A2 1.85872 0.00048 0.00000 0.00339 0.00338 1.86210 A3 1.87961 -0.00046 0.00000 -0.00341 -0.00341 1.87620 A4 1.94539 0.00029 0.00000 0.00187 0.00186 1.94726 A5 1.95564 -0.00027 0.00000 -0.00176 -0.00176 1.95388 A6 1.86877 -0.00001 0.00000 -0.00002 -0.00002 1.86875 A7 1.95062 -0.00001 0.00000 0.00002 0.00002 1.95064 A8 1.94539 0.00029 0.00000 0.00187 0.00186 1.94726 A9 1.95564 -0.00027 0.00000 -0.00176 -0.00176 1.95388 A10 1.85871 0.00048 0.00000 0.00339 0.00338 1.86210 A11 1.87961 -0.00046 0.00000 -0.00341 -0.00341 1.87620 A12 1.86877 -0.00001 0.00000 -0.00002 -0.00002 1.86875 D1 -2.20785 -0.00133 0.00000 0.00000 0.00000 -2.20784 D2 -0.13013 -0.00054 0.00000 0.00557 0.00558 -0.12456 D3 1.96380 -0.00054 0.00000 0.00563 0.00563 1.96943 D4 -0.13013 -0.00054 0.00000 0.00557 0.00558 -0.12456 D5 1.94758 0.00026 0.00000 0.01115 0.01115 1.95873 D6 -2.24167 0.00025 0.00000 0.01121 0.01121 -2.23047 D7 1.96380 -0.00054 0.00000 0.00563 0.00563 1.96943 D8 -2.24167 0.00025 0.00000 0.01121 0.01121 -2.23047 D9 -0.14774 0.00025 0.00000 0.01127 0.01126 -0.13648 Item Value Threshold Converged? Maximum Force 0.000134 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.008825 0.001800 NO RMS Displacement 0.003860 0.001200 NO Predicted change in Energy=-3.866784D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.543563 -0.905582 1.362250 2 6 0 0.001330 -0.000234 1.088691 3 6 0 1.433435 0.000235 1.661152 4 1 0 1.639617 0.905582 2.234942 5 1 0 -0.581749 0.842538 1.465283 6 1 0 -0.002622 0.068659 -0.000431 7 1 0 1.596256 -0.842536 2.335906 8 1 0 2.187057 -0.068661 0.874858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091512 0.000000 3 C 2.195078 1.542283 0.000000 4 H 2.967859 2.195080 1.091512 0.000000 5 H 1.751570 1.091819 2.192899 2.351769 0.000000 6 H 1.760302 1.091307 2.197226 2.897289 1.755733 7 H 2.351766 2.192899 1.091818 1.751569 2.888108 8 H 2.897287 2.197227 1.091307 1.760303 2.974084 6 7 8 6 H 0.000000 7 H 2.974081 0.000000 8 H 2.362135 1.755730 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.3227401 19.6452454 19.6240382 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0484497971 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.68D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000610 0.000582 0.001526 Rot= 1.000000 -0.000049 -0.000000 0.000122 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8542584890 A.U. after 5 cycles NFock= 5 Conv=0.84D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000404129 -0.000548329 -0.001008102 2 6 -0.000403694 0.000835310 0.001008678 3 6 -0.000402879 -0.000835322 0.001009114 4 1 0.000402035 0.000548345 -0.001008805 5 1 0.000000845 0.000000535 0.000000334 6 1 0.000000555 -0.000000674 -0.000000473 7 1 -0.000000976 -0.000000518 -0.000000210 8 1 -0.000000015 0.000000652 -0.000000536 ------------------------------------------------------------------- Cartesian Forces: Max 0.001009114 RMS 0.000529024 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000962152 RMS 0.000282962 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 468 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.87D-06 DEPred=-3.87D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.62D-02 DXNew= 5.0454D-01 7.8645D-02 Trust test= 1.00D+00 RLast= 2.62D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01113 0.05254 0.05293 0.05330 0.15967 Eigenvalues --- 0.16000 0.16000 0.16000 0.16075 0.16587 Eigenvalues --- 0.28300 0.34631 0.34636 0.34636 0.34636 Eigenvalues --- 0.34642 0.355201000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.11307032D-02 Quartic linear search produced a step of 0.00096. Iteration 1 RMS(Cart)= 0.00000802 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06266 0.00000 -0.00000 0.00000 0.00000 2.06266 R2 2.91449 -0.00000 0.00000 -0.00001 -0.00001 2.91448 R3 2.06324 0.00000 -0.00000 0.00000 0.00000 2.06324 R4 2.06227 0.00000 0.00000 0.00000 0.00000 2.06227 R5 2.06266 0.00000 -0.00000 0.00000 0.00000 2.06266 R6 2.06324 0.00000 -0.00000 0.00000 0.00000 2.06324 R7 2.06227 0.00000 0.00000 0.00000 0.00000 2.06227 A1 1.95064 -0.00000 0.00000 -0.00001 -0.00001 1.95063 A2 1.86210 0.00032 0.00000 0.00001 0.00001 1.86211 A3 1.87620 -0.00032 -0.00000 0.00000 -0.00000 1.87620 A4 1.94726 0.00017 0.00000 -0.00001 -0.00001 1.94725 A5 1.95388 -0.00017 -0.00000 -0.00000 -0.00000 1.95387 A6 1.86875 0.00000 -0.00000 0.00001 0.00001 1.86876 A7 1.95064 -0.00000 0.00000 -0.00001 -0.00001 1.95063 A8 1.94726 0.00017 0.00000 -0.00001 -0.00001 1.94725 A9 1.95388 -0.00017 -0.00000 -0.00000 -0.00000 1.95388 A10 1.86210 0.00032 0.00000 0.00001 0.00001 1.86211 A11 1.87620 -0.00032 -0.00000 0.00000 -0.00000 1.87620 A12 1.86875 0.00000 -0.00000 0.00001 0.00001 1.86876 D1 -2.20784 -0.00096 0.00000 0.00000 0.00000 -2.20784 D2 -0.12456 -0.00044 0.00001 -0.00000 0.00000 -0.12455 D3 1.96943 -0.00043 0.00001 0.00000 0.00001 1.96944 D4 -0.12456 -0.00044 0.00001 -0.00000 0.00000 -0.12455 D5 1.95873 0.00009 0.00001 -0.00000 0.00001 1.95874 D6 -2.23047 0.00009 0.00001 0.00000 0.00001 -2.23046 D7 1.96943 -0.00043 0.00001 0.00000 0.00001 1.96944 D8 -2.23047 0.00009 0.00001 0.00000 0.00001 -2.23045 D9 -0.13648 0.00010 0.00001 0.00000 0.00002 -0.13646 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000017 0.001800 YES RMS Displacement 0.000008 0.001200 YES Predicted change in Energy=-2.807423D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0915 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5423 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0918 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0913 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0915 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0918 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0913 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.7633 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.6904 -DE/DX = 0.0003 ! ! A3 A(1,2,6) 107.4982 -DE/DX = -0.0003 ! ! A4 A(3,2,5) 111.5696 -DE/DX = 0.0002 ! ! A5 A(3,2,6) 111.9488 -DE/DX = -0.0002 ! ! A6 A(5,2,6) 107.0717 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.7635 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.5696 -DE/DX = 0.0002 ! ! A9 A(2,3,8) 111.949 -DE/DX = -0.0002 ! ! A10 A(4,3,7) 106.6903 -DE/DX = 0.0003 ! ! A11 A(4,3,8) 107.4983 -DE/DX = -0.0003 ! ! A12 A(7,3,8) 107.0715 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -126.5002 -DE/DX = -0.001 ! ! D2 D(1,2,3,7) -7.1367 -DE/DX = -0.0004 ! ! D3 D(1,2,3,8) 112.84 -DE/DX = -0.0004 ! ! D4 D(5,2,3,4) -7.1366 -DE/DX = -0.0004 ! ! D5 D(5,2,3,7) 112.2268 -DE/DX = 0.0001 ! ! D6 D(5,2,3,8) -127.7965 -DE/DX = 0.0001 ! ! D7 D(6,2,3,4) 112.8402 -DE/DX = -0.0004 ! ! D8 D(6,2,3,7) -127.7963 -DE/DX = 0.0001 ! ! D9 D(6,2,3,8) -7.8196 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00082496 RMS(Int)= 0.00126404 Iteration 2 RMS(Cart)= 0.00000113 RMS(Int)= 0.00126404 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126404 Iteration 1 RMS(Cart)= 0.00048407 RMS(Int)= 0.00074190 Iteration 2 RMS(Cart)= 0.00028414 RMS(Int)= 0.00082694 Iteration 3 RMS(Cart)= 0.00016680 RMS(Int)= 0.00094153 Iteration 4 RMS(Cart)= 0.00009792 RMS(Int)= 0.00102387 Iteration 5 RMS(Cart)= 0.00005748 RMS(Int)= 0.00107613 Iteration 6 RMS(Cart)= 0.00003374 RMS(Int)= 0.00110797 Iteration 7 RMS(Cart)= 0.00001981 RMS(Int)= 0.00112701 Iteration 8 RMS(Cart)= 0.00001163 RMS(Int)= 0.00113831 Iteration 9 RMS(Cart)= 0.00000683 RMS(Int)= 0.00114498 Iteration 10 RMS(Cart)= 0.00000401 RMS(Int)= 0.00114891 Iteration 11 RMS(Cart)= 0.00000235 RMS(Int)= 0.00115123 Iteration 12 RMS(Cart)= 0.00000138 RMS(Int)= 0.00115258 Iteration 13 RMS(Cart)= 0.00000081 RMS(Int)= 0.00115338 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.543954 -0.904405 1.364914 2 6 0 0.001824 -0.000774 1.087462 3 6 0 1.433925 0.000775 1.659921 4 1 0 1.638065 0.904405 2.237142 5 1 0 -0.580579 0.842012 1.465070 6 1 0 -0.003884 0.068217 -0.001648 7 1 0 1.595555 -0.842010 2.334944 8 1 0 2.188809 -0.068218 0.874847 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091514 0.000000 3 C 2.195082 1.542279 0.000000 4 H 2.965430 2.195084 1.091514 0.000000 5 H 1.749669 1.091819 2.191773 2.349971 0.000000 6 H 1.762146 1.091307 2.198329 2.899548 1.755732 7 H 2.349968 2.191773 1.091819 1.749667 2.885856 8 H 2.899546 2.198331 1.091307 1.762147 2.974288 6 7 8 6 H 0.000000 7 H 2.974286 0.000000 8 H 2.365324 1.755730 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.3234007 19.6500409 19.6194241 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0485471927 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.68D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000516 -0.000501 -0.001291 Rot= 1.000000 0.000042 -0.000000 -0.000105 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8542350330 A.U. after 6 cycles NFock= 6 Conv=0.30D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000517836 -0.000697225 -0.001279668 2 6 -0.000548744 0.001137624 0.001351187 3 6 -0.000533881 -0.001137645 0.001357251 4 1 0.000506860 0.000697250 -0.001283959 5 1 0.000004593 0.000153122 -0.000130172 6 1 0.000013533 -0.000167773 0.000053255 7 1 0.000086252 -0.000153101 -0.000097338 8 1 -0.000046449 0.000167747 0.000029444 ------------------------------------------------------------------- Cartesian Forces: Max 0.001357251 RMS 0.000700266 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001258580 RMS 0.000375362 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 469 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01113 0.05237 0.05294 0.05346 0.15968 Eigenvalues --- 0.16000 0.16000 0.16000 0.16075 0.16587 Eigenvalues --- 0.28300 0.34631 0.34636 0.34636 0.34636 Eigenvalues --- 0.34642 0.355201000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.76328636D-06 EMin= 1.11291492D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00386593 RMS(Int)= 0.00001205 Iteration 2 RMS(Cart)= 0.00001119 RMS(Int)= 0.00000241 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000241 Iteration 1 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000073 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06266 -0.00001 0.00000 -0.00001 -0.00001 2.06265 R2 2.91449 0.00001 0.00000 0.00015 0.00015 2.91463 R3 2.06324 0.00007 0.00000 -0.00005 -0.00005 2.06319 R4 2.06227 -0.00006 0.00000 0.00002 0.00002 2.06229 R5 2.06266 -0.00001 0.00000 -0.00001 -0.00001 2.06265 R6 2.06324 0.00007 0.00000 -0.00005 -0.00005 2.06319 R7 2.06227 -0.00006 0.00000 0.00002 0.00002 2.06229 A1 1.95065 -0.00001 0.00000 0.00002 0.00002 1.95066 A2 1.85918 0.00045 0.00000 0.00339 0.00339 1.86257 A3 1.87905 -0.00044 0.00000 -0.00341 -0.00342 1.87564 A4 1.94569 0.00027 0.00000 0.00186 0.00186 1.94755 A5 1.95543 -0.00026 0.00000 -0.00177 -0.00177 1.95367 A6 1.86875 -0.00001 0.00000 -0.00002 -0.00001 1.86874 A7 1.95065 -0.00001 0.00000 0.00002 0.00002 1.95066 A8 1.94568 0.00027 0.00000 0.00186 0.00186 1.94755 A9 1.95544 -0.00026 0.00000 -0.00177 -0.00177 1.95367 A10 1.85918 0.00045 0.00000 0.00339 0.00339 1.86257 A11 1.87906 -0.00044 0.00000 -0.00341 -0.00342 1.87564 A12 1.86875 -0.00001 0.00000 -0.00002 -0.00001 1.86873 D1 -2.19912 -0.00126 0.00000 0.00000 0.00000 -2.19912 D2 -0.12060 -0.00050 0.00000 0.00558 0.00559 -0.11502 D3 1.97337 -0.00051 0.00000 0.00564 0.00564 1.97901 D4 -0.12060 -0.00050 0.00000 0.00558 0.00558 -0.11501 D5 1.95792 0.00025 0.00000 0.01117 0.01117 1.96909 D6 -2.23130 0.00025 0.00000 0.01122 0.01122 -2.22007 D7 1.97337 -0.00051 0.00000 0.00564 0.00564 1.97901 D8 -2.23130 0.00025 0.00000 0.01122 0.01122 -2.22007 D9 -0.13733 0.00024 0.00000 0.01128 0.01128 -0.12605 Item Value Threshold Converged? Maximum Force 0.000134 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.008835 0.001800 NO RMS Displacement 0.003866 0.001200 NO Predicted change in Energy=-3.877142D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.545273 -0.903427 1.366066 2 6 0 0.001208 -0.000139 1.088899 3 6 0 1.433381 0.000141 1.661387 4 1 0 1.638226 0.903427 2.238885 5 1 0 -0.580389 0.845486 1.461290 6 1 0 -0.002379 0.063542 -0.000553 7 1 0 1.598023 -0.845484 2.332075 8 1 0 2.186965 -0.063543 0.874603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091509 0.000000 3 C 2.195159 1.542356 0.000000 4 H 2.965502 2.195160 1.091509 0.000000 5 H 1.751855 1.091792 2.193152 2.351651 0.000000 6 H 1.759946 1.091318 2.197151 2.900358 1.755710 7 H 2.351648 2.193151 1.091792 1.751853 2.891907 8 H 2.900356 2.197152 1.091318 1.759947 2.971327 6 7 8 6 H 0.000000 7 H 2.971324 0.000000 8 H 2.361202 1.755707 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.3258465 19.6428304 19.6230339 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0476067606 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.68D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000609 0.000588 0.001524 Rot= 1.000000 -0.000049 -0.000000 0.000123 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8542389126 A.U. after 5 cycles NFock= 5 Conv=0.81D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000373559 -0.000512488 -0.000932059 2 6 -0.000373021 0.000780530 0.000932693 3 6 -0.000372723 -0.000780541 0.000932920 4 1 0.000371764 0.000512503 -0.000932641 5 1 0.000000832 0.000000542 0.000000307 6 1 0.000000529 -0.000000623 -0.000000475 7 1 -0.000000944 -0.000000527 -0.000000222 8 1 0.000000004 0.000000605 -0.000000522 ------------------------------------------------------------------- Cartesian Forces: Max 0.000932920 RMS 0.000490680 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000891511 RMS 0.000262185 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 469 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.88D-06 DEPred=-3.88D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.63D-02 DXNew= 5.0454D-01 7.8778D-02 Trust test= 1.00D+00 RLast= 2.63D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01112 0.05256 0.05293 0.05326 0.15967 Eigenvalues --- 0.16000 0.16000 0.16000 0.16075 0.16589 Eigenvalues --- 0.28301 0.34631 0.34636 0.34636 0.34636 Eigenvalues --- 0.34642 0.355221000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.11221602D-02 Quartic linear search produced a step of 0.00093. Iteration 1 RMS(Cart)= 0.00000772 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06265 0.00000 -0.00000 0.00000 0.00000 2.06265 R2 2.91463 -0.00000 0.00000 -0.00001 -0.00001 2.91462 R3 2.06319 0.00000 -0.00000 0.00000 0.00000 2.06319 R4 2.06229 0.00000 0.00000 0.00000 0.00000 2.06229 R5 2.06265 0.00000 -0.00000 0.00000 0.00000 2.06265 R6 2.06319 0.00000 -0.00000 0.00000 0.00000 2.06319 R7 2.06229 0.00000 0.00000 0.00000 0.00000 2.06229 A1 1.95066 -0.00000 0.00000 -0.00001 -0.00001 1.95066 A2 1.86257 0.00030 0.00000 0.00001 0.00001 1.86258 A3 1.87564 -0.00029 -0.00000 0.00000 -0.00000 1.87564 A4 1.94755 0.00016 0.00000 -0.00001 -0.00001 1.94754 A5 1.95367 -0.00016 -0.00000 -0.00000 -0.00000 1.95366 A6 1.86874 0.00000 -0.00000 0.00001 0.00001 1.86874 A7 1.95066 -0.00000 0.00000 -0.00001 -0.00001 1.95066 A8 1.94755 0.00016 0.00000 -0.00001 -0.00001 1.94754 A9 1.95367 -0.00016 -0.00000 -0.00000 -0.00000 1.95367 A10 1.86257 0.00030 0.00000 0.00001 0.00001 1.86258 A11 1.87564 -0.00029 -0.00000 0.00000 -0.00000 1.87564 A12 1.86873 0.00000 -0.00000 0.00001 0.00001 1.86874 D1 -2.19912 -0.00089 0.00000 0.00000 0.00000 -2.19912 D2 -0.11502 -0.00040 0.00001 -0.00000 0.00001 -0.11501 D3 1.97901 -0.00040 0.00001 0.00000 0.00001 1.97902 D4 -0.11501 -0.00040 0.00001 -0.00000 0.00001 -0.11501 D5 1.96909 0.00008 0.00001 -0.00000 0.00001 1.96910 D6 -2.22007 0.00009 0.00001 0.00000 0.00001 -2.22006 D7 1.97901 -0.00040 0.00001 0.00000 0.00001 1.97902 D8 -2.22007 0.00009 0.00001 0.00000 0.00001 -2.22006 D9 -0.12605 0.00009 0.00001 0.00000 0.00001 -0.12603 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000017 0.001800 YES RMS Displacement 0.000008 0.001200 YES Predicted change in Energy=-2.598486D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0915 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5424 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0918 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0913 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0915 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0918 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0913 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.7647 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.7175 -DE/DX = 0.0003 ! ! A3 A(1,2,6) 107.466 -DE/DX = -0.0003 ! ! A4 A(3,2,5) 111.5862 -DE/DX = 0.0002 ! ! A5 A(3,2,6) 111.9368 -DE/DX = -0.0002 ! ! A6 A(5,2,6) 107.0708 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.7649 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.5862 -DE/DX = 0.0002 ! ! A9 A(2,3,8) 111.937 -DE/DX = -0.0002 ! ! A10 A(4,3,7) 106.7174 -DE/DX = 0.0003 ! ! A11 A(4,3,8) 107.4661 -DE/DX = -0.0003 ! ! A12 A(7,3,8) 107.0706 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -126.0002 -DE/DX = -0.0009 ! ! D2 D(1,2,3,7) -6.5899 -DE/DX = -0.0004 ! ! D3 D(1,2,3,8) 113.3888 -DE/DX = -0.0004 ! ! D4 D(5,2,3,4) -6.5899 -DE/DX = -0.0004 ! ! D5 D(5,2,3,7) 112.8204 -DE/DX = 0.0001 ! ! D6 D(5,2,3,8) -127.2009 -DE/DX = 0.0001 ! ! D7 D(6,2,3,4) 113.3891 -DE/DX = -0.0004 ! ! D8 D(6,2,3,7) -127.2007 -DE/DX = 0.0001 ! ! D9 D(6,2,3,8) -7.222 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00082434 RMS(Int)= 0.00126403 Iteration 2 RMS(Cart)= 0.00000113 RMS(Int)= 0.00126403 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126403 Iteration 1 RMS(Cart)= 0.00048371 RMS(Int)= 0.00074189 Iteration 2 RMS(Cart)= 0.00028393 RMS(Int)= 0.00082693 Iteration 3 RMS(Cart)= 0.00016667 RMS(Int)= 0.00094152 Iteration 4 RMS(Cart)= 0.00009784 RMS(Int)= 0.00102385 Iteration 5 RMS(Cart)= 0.00005743 RMS(Int)= 0.00107611 Iteration 6 RMS(Cart)= 0.00003372 RMS(Int)= 0.00110794 Iteration 7 RMS(Cart)= 0.00001979 RMS(Int)= 0.00112699 Iteration 8 RMS(Cart)= 0.00001162 RMS(Int)= 0.00113829 Iteration 9 RMS(Cart)= 0.00000682 RMS(Int)= 0.00114496 Iteration 10 RMS(Cart)= 0.00000400 RMS(Int)= 0.00114889 Iteration 11 RMS(Cart)= 0.00000235 RMS(Int)= 0.00115120 Iteration 12 RMS(Cart)= 0.00000138 RMS(Int)= 0.00115256 Iteration 13 RMS(Cart)= 0.00000081 RMS(Int)= 0.00115336 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.545658 -0.902240 1.368726 2 6 0 0.001700 -0.000684 1.087672 3 6 0 1.433870 0.000686 1.660159 4 1 0 1.636671 0.902240 2.241077 5 1 0 -0.579226 0.844955 1.461075 6 1 0 -0.003638 0.063096 -0.001767 7 1 0 1.597329 -0.844953 2.331118 8 1 0 2.188714 -0.063097 0.874591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091510 0.000000 3 C 2.195162 1.542353 0.000000 4 H 2.963057 2.195164 1.091510 0.000000 5 H 1.749956 1.091793 2.192026 2.349869 0.000000 6 H 1.761792 1.091318 2.198255 2.902608 1.755709 7 H 2.349866 2.192026 1.091792 1.749954 2.889664 8 H 2.902606 2.198256 1.091318 1.761792 2.971535 6 7 8 6 H 0.000000 7 H 2.971532 0.000000 8 H 2.364389 1.755707 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.3264568 19.6476545 19.6183903 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0477002929 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.68D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000515 -0.000505 -0.001289 Rot= 1.000000 0.000042 0.000000 -0.000106 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8542169481 A.U. after 6 cycles NFock= 6 Conv=0.30D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000487462 -0.000662419 -0.001202868 2 6 -0.000517435 0.001086374 0.001274754 3 6 -0.000503874 -0.001086393 0.001280293 4 1 0.000475924 0.000662441 -0.001207385 5 1 0.000004666 0.000152512 -0.000131000 6 1 0.000013493 -0.000167674 0.000054110 7 1 0.000086775 -0.000152493 -0.000097992 8 1 -0.000047011 0.000167652 0.000030088 ------------------------------------------------------------------- Cartesian Forces: Max 0.001280293 RMS 0.000662569 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001188044 RMS 0.000354936 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 470 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01112 0.05239 0.05293 0.05343 0.15968 Eigenvalues --- 0.16000 0.16000 0.16000 0.16075 0.16589 Eigenvalues --- 0.28301 0.34631 0.34636 0.34636 0.34636 Eigenvalues --- 0.34642 0.355221000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.78205276D-06 EMin= 1.11206497D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00387062 RMS(Int)= 0.00001208 Iteration 2 RMS(Cart)= 0.00001123 RMS(Int)= 0.00000241 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000241 Iteration 1 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000073 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06266 -0.00001 0.00000 -0.00001 -0.00001 2.06265 R2 2.91462 0.00001 0.00000 0.00014 0.00014 2.91476 R3 2.06319 0.00007 0.00000 -0.00005 -0.00005 2.06314 R4 2.06229 -0.00006 0.00000 0.00002 0.00002 2.06231 R5 2.06265 -0.00001 0.00000 -0.00001 -0.00001 2.06265 R6 2.06319 0.00007 0.00000 -0.00005 -0.00005 2.06314 R7 2.06229 -0.00006 0.00000 0.00002 0.00002 2.06231 A1 1.95067 -0.00001 0.00000 0.00002 0.00001 1.95069 A2 1.85966 0.00043 0.00000 0.00340 0.00340 1.86305 A3 1.87850 -0.00041 0.00000 -0.00342 -0.00342 1.87507 A4 1.94598 0.00026 0.00000 0.00186 0.00186 1.94784 A5 1.95522 -0.00025 0.00000 -0.00177 -0.00177 1.95345 A6 1.86874 -0.00001 0.00000 -0.00001 -0.00001 1.86872 A7 1.95067 -0.00001 0.00000 0.00002 0.00001 1.95069 A8 1.94598 0.00026 0.00000 0.00186 0.00186 1.94784 A9 1.95523 -0.00025 0.00000 -0.00177 -0.00177 1.95345 A10 1.85966 0.00043 0.00000 0.00340 0.00340 1.86305 A11 1.87850 -0.00041 0.00000 -0.00342 -0.00342 1.87507 A12 1.86873 -0.00001 0.00000 -0.00001 -0.00001 1.86872 D1 -2.19039 -0.00119 0.00000 0.00000 0.00000 -2.19039 D2 -0.11106 -0.00047 0.00000 0.00559 0.00559 -0.10546 D3 1.98295 -0.00048 0.00000 0.00565 0.00565 1.98860 D4 -0.11106 -0.00047 0.00000 0.00559 0.00559 -0.10546 D5 1.96828 0.00024 0.00000 0.01118 0.01119 1.97946 D6 -2.22090 0.00024 0.00000 0.01124 0.01124 -2.20966 D7 1.98295 -0.00048 0.00000 0.00565 0.00565 1.98860 D8 -2.22090 0.00024 0.00000 0.01124 0.01124 -2.20966 D9 -0.12690 0.00024 0.00000 0.01130 0.01130 -0.11560 Item Value Threshold Converged? Maximum Force 0.000134 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.008843 0.001800 NO RMS Displacement 0.003870 0.001200 NO Predicted change in Energy=-3.886891D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.546978 -0.901252 1.369876 2 6 0 0.001087 -0.000043 1.089109 3 6 0 1.433324 0.000044 1.661622 4 1 0 1.636835 0.901253 2.242820 5 1 0 -0.579015 0.848418 1.457281 6 1 0 -0.002140 0.058416 -0.000649 7 1 0 1.599791 -0.848416 2.328223 8 1 0 2.186858 -0.058418 0.874369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091506 0.000000 3 C 2.195233 1.542425 0.000000 4 H 2.963122 2.195234 1.091505 0.000000 5 H 1.752145 1.091767 2.193399 2.351564 0.000000 6 H 1.759588 1.091329 2.197068 2.903406 1.755689 7 H 2.351561 2.193398 1.091766 1.752144 2.895684 8 H 2.903404 2.197069 1.091329 1.759589 2.968533 6 7 8 6 H 0.000000 7 H 2.968530 0.000000 8 H 2.360300 1.755687 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.3287145 19.6405238 19.6221799 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0468273346 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.68D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000608 0.000595 0.001522 Rot= 1.000000 -0.000050 -0.000000 0.000124 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8542208373 A.U. after 5 cycles NFock= 5 Conv=0.79D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000342786 -0.000475482 -0.000855496 2 6 -0.000342151 0.000723974 0.000856187 3 6 -0.000342348 -0.000723984 0.000856212 4 1 0.000341281 0.000475494 -0.000855962 5 1 0.000000819 0.000000549 0.000000280 6 1 0.000000502 -0.000000570 -0.000000477 7 1 -0.000000913 -0.000000537 -0.000000235 8 1 0.000000024 0.000000555 -0.000000509 ------------------------------------------------------------------- Cartesian Forces: Max 0.000856212 RMS 0.000451821 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000820074 RMS 0.000241175 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 470 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.89D-06 DEPred=-3.89D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.63D-02 DXNew= 5.0454D-01 7.8901D-02 Trust test= 1.00D+00 RLast= 2.63D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01111 0.05259 0.05292 0.05323 0.15967 Eigenvalues --- 0.16000 0.16000 0.16000 0.16076 0.16591 Eigenvalues --- 0.28301 0.34631 0.34636 0.34636 0.34636 Eigenvalues --- 0.34642 0.355231000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.11145368D-02 Quartic linear search produced a step of 0.00090. Iteration 1 RMS(Cart)= 0.00000743 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06265 0.00000 -0.00000 0.00000 0.00000 2.06265 R2 2.91476 -0.00000 0.00000 -0.00001 -0.00001 2.91475 R3 2.06314 0.00000 -0.00000 0.00000 0.00000 2.06314 R4 2.06231 0.00000 0.00000 0.00000 0.00000 2.06231 R5 2.06265 0.00000 -0.00000 0.00000 0.00000 2.06265 R6 2.06314 0.00000 -0.00000 0.00000 0.00000 2.06314 R7 2.06231 0.00000 0.00000 0.00000 0.00000 2.06231 A1 1.95069 -0.00000 0.00000 -0.00001 -0.00001 1.95068 A2 1.86305 0.00028 0.00000 0.00001 0.00001 1.86306 A3 1.87507 -0.00027 -0.00000 0.00000 -0.00000 1.87507 A4 1.94784 0.00015 0.00000 -0.00001 -0.00001 1.94783 A5 1.95345 -0.00015 -0.00000 -0.00000 -0.00000 1.95345 A6 1.86872 0.00000 -0.00000 0.00001 0.00001 1.86873 A7 1.95069 -0.00000 0.00000 -0.00001 -0.00001 1.95068 A8 1.94784 0.00015 0.00000 -0.00001 -0.00001 1.94783 A9 1.95345 -0.00015 -0.00000 -0.00000 -0.00000 1.95345 A10 1.86305 0.00028 0.00000 0.00001 0.00001 1.86306 A11 1.87507 -0.00027 -0.00000 0.00000 -0.00000 1.87507 A12 1.86872 0.00000 -0.00000 0.00001 0.00001 1.86873 D1 -2.19039 -0.00082 0.00000 0.00000 0.00000 -2.19039 D2 -0.10546 -0.00037 0.00001 -0.00000 0.00001 -0.10546 D3 1.98860 -0.00037 0.00001 0.00000 0.00001 1.98860 D4 -0.10546 -0.00037 0.00001 -0.00000 0.00001 -0.10546 D5 1.97946 0.00008 0.00001 -0.00000 0.00001 1.97947 D6 -2.20966 0.00008 0.00001 0.00000 0.00001 -2.20965 D7 1.98860 -0.00037 0.00001 0.00000 0.00001 1.98861 D8 -2.20966 0.00008 0.00001 0.00000 0.00001 -2.20965 D9 -0.11560 0.00008 0.00001 0.00000 0.00001 -0.11559 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000017 0.001800 YES RMS Displacement 0.000007 0.001200 YES Predicted change in Energy=-2.387360D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0915 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5424 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0918 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0913 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0915 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0918 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0913 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.766 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.7451 -DE/DX = 0.0003 ! ! A3 A(1,2,6) 107.4337 -DE/DX = -0.0003 ! ! A4 A(3,2,5) 111.6028 -DE/DX = 0.0001 ! ! A5 A(3,2,6) 111.9246 -DE/DX = -0.0001 ! ! A6 A(5,2,6) 107.07 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.7661 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.6028 -DE/DX = 0.0001 ! ! A9 A(2,3,8) 111.9247 -DE/DX = -0.0001 ! ! A10 A(4,3,7) 106.745 -DE/DX = 0.0003 ! ! A11 A(4,3,8) 107.4337 -DE/DX = -0.0003 ! ! A12 A(7,3,8) 107.0698 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -125.5002 -DE/DX = -0.0008 ! ! D2 D(1,2,3,7) -6.0426 -DE/DX = -0.0004 ! ! D3 D(1,2,3,8) 113.9381 -DE/DX = -0.0004 ! ! D4 D(5,2,3,4) -6.0426 -DE/DX = -0.0004 ! ! D5 D(5,2,3,7) 113.415 -DE/DX = 0.0001 ! ! D6 D(5,2,3,8) -126.6043 -DE/DX = 0.0001 ! ! D7 D(6,2,3,4) 113.9384 -DE/DX = -0.0004 ! ! D8 D(6,2,3,7) -126.6041 -DE/DX = 0.0001 ! ! D9 D(6,2,3,8) -6.6233 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00082373 RMS(Int)= 0.00126403 Iteration 2 RMS(Cart)= 0.00000113 RMS(Int)= 0.00126403 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126403 Iteration 1 RMS(Cart)= 0.00048334 RMS(Int)= 0.00074188 Iteration 2 RMS(Cart)= 0.00028371 RMS(Int)= 0.00082692 Iteration 3 RMS(Cart)= 0.00016654 RMS(Int)= 0.00094151 Iteration 4 RMS(Cart)= 0.00009776 RMS(Int)= 0.00102383 Iteration 5 RMS(Cart)= 0.00005739 RMS(Int)= 0.00107610 Iteration 6 RMS(Cart)= 0.00003369 RMS(Int)= 0.00110792 Iteration 7 RMS(Cart)= 0.00001978 RMS(Int)= 0.00112697 Iteration 8 RMS(Cart)= 0.00001161 RMS(Int)= 0.00113827 Iteration 9 RMS(Cart)= 0.00000682 RMS(Int)= 0.00114494 Iteration 10 RMS(Cart)= 0.00000400 RMS(Int)= 0.00114887 Iteration 11 RMS(Cart)= 0.00000235 RMS(Int)= 0.00115118 Iteration 12 RMS(Cart)= 0.00000138 RMS(Int)= 0.00115254 Iteration 13 RMS(Cart)= 0.00000081 RMS(Int)= 0.00115333 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.547357 -0.900056 1.372533 2 6 0 0.001578 -0.000593 1.087885 3 6 0 1.433811 0.000595 1.660397 4 1 0 1.635278 0.900056 2.245006 5 1 0 -0.577860 0.847883 1.457065 6 1 0 -0.003396 0.057966 -0.001861 7 1 0 1.599103 -0.847881 2.327271 8 1 0 2.188604 -0.057968 0.874356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091507 0.000000 3 C 2.195237 1.542421 0.000000 4 H 2.960660 2.195238 1.091507 0.000000 5 H 1.750248 1.091767 2.192274 2.349798 0.000000 6 H 1.761436 1.091330 2.198172 2.905646 1.755689 7 H 2.349795 2.192273 1.091766 1.750246 2.893449 8 H 2.905645 2.198173 1.091330 1.761437 2.968744 6 7 8 6 H 0.000000 7 H 2.968741 0.000000 8 H 2.363485 1.755686 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.3292746 19.6453762 19.6175071 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0469169287 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.68D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000514 -0.000510 -0.001286 Rot= 1.000000 0.000043 0.000000 -0.000106 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8542003811 A.U. after 6 cycles NFock= 6 Conv=0.30D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000456891 -0.000626446 -0.001125548 2 6 -0.000485917 0.001033355 0.001197787 3 6 -0.000473652 -0.001033371 0.001202804 4 1 0.000444774 0.000626463 -0.001130299 5 1 0.000004736 0.000151894 -0.000131817 6 1 0.000013450 -0.000167567 0.000054970 7 1 0.000087291 -0.000151878 -0.000098635 8 1 -0.000047573 0.000167549 0.000030738 ------------------------------------------------------------------- Cartesian Forces: Max 0.001202804 RMS 0.000624397 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001116715 RMS 0.000334321 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 471 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01111 0.05242 0.05292 0.05340 0.15968 Eigenvalues --- 0.16000 0.16000 0.16000 0.16076 0.16591 Eigenvalues --- 0.28301 0.34631 0.34636 0.34636 0.34636 Eigenvalues --- 0.34642 0.355231000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.79957091D-06 EMin= 1.11130708D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00387483 RMS(Int)= 0.00001210 Iteration 2 RMS(Cart)= 0.00001126 RMS(Int)= 0.00000242 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000242 Iteration 1 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000073 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06265 -0.00001 0.00000 -0.00001 -0.00001 2.06264 R2 2.91475 0.00001 0.00000 0.00013 0.00013 2.91488 R3 2.06314 0.00007 0.00000 -0.00005 -0.00005 2.06309 R4 2.06231 -0.00006 0.00000 0.00002 0.00002 2.06234 R5 2.06265 -0.00001 0.00000 -0.00001 -0.00001 2.06264 R6 2.06314 0.00007 0.00000 -0.00005 -0.00005 2.06309 R7 2.06231 -0.00006 0.00000 0.00002 0.00002 2.06234 A1 1.95069 -0.00001 0.00000 0.00002 0.00001 1.95071 A2 1.86014 0.00040 0.00000 0.00341 0.00340 1.86354 A3 1.87793 -0.00039 0.00000 -0.00342 -0.00343 1.87450 A4 1.94626 0.00025 0.00000 0.00186 0.00186 1.94812 A5 1.95501 -0.00024 0.00000 -0.00178 -0.00178 1.95323 A6 1.86872 -0.00001 0.00000 -0.00001 -0.00001 1.86871 A7 1.95070 -0.00001 0.00000 0.00002 0.00001 1.95071 A8 1.94626 0.00025 0.00000 0.00186 0.00186 1.94812 A9 1.95501 -0.00024 0.00000 -0.00178 -0.00178 1.95324 A10 1.86014 0.00040 0.00000 0.00341 0.00340 1.86354 A11 1.87793 -0.00039 0.00000 -0.00343 -0.00343 1.87451 A12 1.86872 -0.00001 0.00000 -0.00001 -0.00001 1.86871 D1 -2.18167 -0.00112 0.00000 0.00000 0.00000 -2.18166 D2 -0.10151 -0.00044 0.00000 0.00560 0.00560 -0.09590 D3 1.99253 -0.00044 0.00000 0.00566 0.00566 1.99819 D4 -0.10151 -0.00044 0.00000 0.00560 0.00560 -0.09590 D5 1.97865 0.00024 0.00000 0.01120 0.01120 1.98986 D6 -2.21049 0.00023 0.00000 0.01126 0.01126 -2.19923 D7 1.99254 -0.00044 0.00000 0.00566 0.00566 1.99819 D8 -2.21049 0.00023 0.00000 0.01126 0.01126 -2.19923 D9 -0.11645 0.00023 0.00000 0.01132 0.01131 -0.10514 Item Value Threshold Converged? Maximum Force 0.000134 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.008850 0.001800 NO RMS Displacement 0.003874 0.001200 NO Predicted change in Energy=-3.896020D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.548678 -0.899059 1.373681 2 6 0 0.000969 0.000055 1.089321 3 6 0 1.433263 -0.000054 1.661857 4 1 0 1.635443 0.899060 2.246748 5 1 0 -0.577627 0.851334 1.453256 6 1 0 -0.001904 0.053283 -0.000718 7 1 0 1.601560 -0.851333 2.324351 8 1 0 2.186735 -0.053284 0.874156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091503 0.000000 3 C 2.195301 1.542487 0.000000 4 H 2.960720 2.195302 1.091503 0.000000 5 H 1.752441 1.091741 2.193640 2.351507 0.000000 6 H 1.759229 1.091341 2.196977 2.906432 1.755672 7 H 2.351505 2.193639 1.091741 1.752440 2.899437 8 H 2.906432 2.196979 1.091341 1.759230 2.965702 6 7 8 6 H 0.000000 7 H 2.965699 0.000000 8 H 2.359429 1.755670 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.3313412 19.6383281 19.6214774 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0461124383 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.68D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000608 0.000601 0.001520 Rot= 1.000000 -0.000050 -0.000000 0.000125 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8542042791 A.U. after 5 cycles NFock= 5 Conv=0.77D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000311842 -0.000437335 -0.000778486 2 6 -0.000311116 0.000665683 0.000779231 3 6 -0.000311785 -0.000665691 0.000779065 4 1 0.000310615 0.000437346 -0.000778840 5 1 0.000000806 0.000000557 0.000000253 6 1 0.000000475 -0.000000515 -0.000000479 7 1 -0.000000881 -0.000000547 -0.000000249 8 1 0.000000044 0.000000503 -0.000000495 ------------------------------------------------------------------- Cartesian Forces: Max 0.000779231 RMS 0.000412478 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000747904 RMS 0.000219949 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 471 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.90D-06 DEPred=-3.90D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.63D-02 DXNew= 5.0454D-01 7.9015D-02 Trust test= 1.00D+00 RLast= 2.63D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01111 0.05261 0.05292 0.05320 0.15967 Eigenvalues --- 0.16000 0.16000 0.16000 0.16076 0.16593 Eigenvalues --- 0.28302 0.34631 0.34636 0.34636 0.34636 Eigenvalues --- 0.34642 0.355251000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.11078423D-02 Quartic linear search produced a step of 0.00087. Iteration 1 RMS(Cart)= 0.00000714 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06264 0.00000 -0.00000 0.00000 0.00000 2.06264 R2 2.91488 -0.00000 0.00000 -0.00001 -0.00001 2.91487 R3 2.06309 0.00000 -0.00000 0.00000 0.00000 2.06309 R4 2.06234 0.00000 0.00000 0.00000 0.00000 2.06234 R5 2.06264 0.00000 -0.00000 0.00000 0.00000 2.06264 R6 2.06309 0.00000 -0.00000 0.00000 0.00000 2.06309 R7 2.06234 0.00000 0.00000 0.00000 0.00000 2.06234 A1 1.95071 -0.00000 0.00000 -0.00000 -0.00000 1.95070 A2 1.86354 0.00025 0.00000 0.00001 0.00001 1.86355 A3 1.87450 -0.00025 -0.00000 0.00000 -0.00000 1.87450 A4 1.94812 0.00013 0.00000 -0.00001 -0.00001 1.94812 A5 1.95323 -0.00013 -0.00000 -0.00000 -0.00000 1.95323 A6 1.86871 0.00000 -0.00000 0.00001 0.00001 1.86872 A7 1.95071 -0.00000 0.00000 -0.00000 -0.00000 1.95070 A8 1.94812 0.00013 0.00000 -0.00001 -0.00001 1.94812 A9 1.95324 -0.00013 -0.00000 -0.00000 -0.00000 1.95323 A10 1.86354 0.00025 0.00000 0.00001 0.00001 1.86355 A11 1.87451 -0.00025 -0.00000 0.00000 -0.00000 1.87450 A12 1.86871 0.00000 -0.00000 0.00001 0.00001 1.86872 D1 -2.18166 -0.00075 0.00000 0.00000 0.00000 -2.18166 D2 -0.09590 -0.00034 0.00000 0.00000 0.00001 -0.09590 D3 1.99819 -0.00034 0.00000 0.00000 0.00001 1.99820 D4 -0.09590 -0.00034 0.00000 0.00000 0.00001 -0.09590 D5 1.98986 0.00007 0.00001 0.00000 0.00001 1.98987 D6 -2.19923 0.00007 0.00001 0.00000 0.00001 -2.19922 D7 1.99819 -0.00034 0.00000 0.00000 0.00001 1.99820 D8 -2.19923 0.00007 0.00001 0.00000 0.00001 -2.19922 D9 -0.10514 0.00007 0.00001 0.00000 0.00001 -0.10512 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000016 0.001800 YES RMS Displacement 0.000007 0.001200 YES Predicted change in Energy=-2.174207D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0915 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5425 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0917 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0913 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0915 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0917 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0913 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.7672 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.7731 -DE/DX = 0.0003 ! ! A3 A(1,2,6) 107.4012 -DE/DX = -0.0002 ! ! A4 A(3,2,5) 111.6192 -DE/DX = 0.0001 ! ! A5 A(3,2,6) 111.912 -DE/DX = -0.0001 ! ! A6 A(5,2,6) 107.0694 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.7673 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.6192 -DE/DX = 0.0001 ! ! A9 A(2,3,8) 111.9122 -DE/DX = -0.0001 ! ! A10 A(4,3,7) 106.773 -DE/DX = 0.0003 ! ! A11 A(4,3,8) 107.4012 -DE/DX = -0.0002 ! ! A12 A(7,3,8) 107.0692 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -125.0002 -DE/DX = -0.0007 ! ! D2 D(1,2,3,7) -5.4949 -DE/DX = -0.0003 ! ! D3 D(1,2,3,8) 114.4879 -DE/DX = -0.0003 ! ! D4 D(5,2,3,4) -5.4948 -DE/DX = -0.0003 ! ! D5 D(5,2,3,7) 114.0105 -DE/DX = 0.0001 ! ! D6 D(5,2,3,8) -126.0068 -DE/DX = 0.0001 ! ! D7 D(6,2,3,4) 114.4881 -DE/DX = -0.0003 ! ! D8 D(6,2,3,7) -126.0066 -DE/DX = 0.0001 ! ! D9 D(6,2,3,8) -6.0238 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00082310 RMS(Int)= 0.00126402 Iteration 2 RMS(Cart)= 0.00000113 RMS(Int)= 0.00126402 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126402 Iteration 1 RMS(Cart)= 0.00048297 RMS(Int)= 0.00074187 Iteration 2 RMS(Cart)= 0.00028349 RMS(Int)= 0.00082691 Iteration 3 RMS(Cart)= 0.00016641 RMS(Int)= 0.00094149 Iteration 4 RMS(Cart)= 0.00009768 RMS(Int)= 0.00102382 Iteration 5 RMS(Cart)= 0.00005734 RMS(Int)= 0.00107608 Iteration 6 RMS(Cart)= 0.00003366 RMS(Int)= 0.00110791 Iteration 7 RMS(Cart)= 0.00001976 RMS(Int)= 0.00112695 Iteration 8 RMS(Cart)= 0.00001160 RMS(Int)= 0.00113825 Iteration 9 RMS(Cart)= 0.00000681 RMS(Int)= 0.00114492 Iteration 10 RMS(Cart)= 0.00000400 RMS(Int)= 0.00114885 Iteration 11 RMS(Cart)= 0.00000235 RMS(Int)= 0.00115116 Iteration 12 RMS(Cart)= 0.00000138 RMS(Int)= 0.00115252 Iteration 13 RMS(Cart)= 0.00000081 RMS(Int)= 0.00115331 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.549050 -0.897853 1.376333 2 6 0 0.001459 -0.000500 1.088100 3 6 0 1.433750 0.000502 1.660635 4 1 0 1.633884 0.897854 2.248926 5 1 0 -0.576480 0.850795 1.453040 6 1 0 -0.003158 0.052829 -0.001929 7 1 0 1.600878 -0.850794 2.323403 8 1 0 2.188478 -0.052831 0.874143 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091504 0.000000 3 C 2.195305 1.542483 0.000000 4 H 2.958240 2.195306 1.091504 0.000000 5 H 1.750545 1.091741 2.192515 2.349758 0.000000 6 H 1.761079 1.091342 2.198082 2.908664 1.755672 7 H 2.349755 2.192514 1.091741 1.750544 2.897211 8 H 2.908663 2.198083 1.091342 1.761080 2.965916 6 7 8 6 H 0.000000 7 H 2.965913 0.000000 8 H 2.362613 1.755669 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.3318509 19.6432084 19.6167755 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0461980230 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.68D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000513 -0.000515 -0.001283 Rot= 1.000000 0.000043 0.000000 -0.000107 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8541853466 A.U. after 6 cycles NFock= 6 Conv=0.31D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000426153 -0.000589331 -0.001047783 2 6 -0.000454220 0.000978606 0.001120361 3 6 -0.000443243 -0.000978619 0.001124860 4 1 0.000413437 0.000589345 -0.001052775 5 1 0.000004805 0.000151269 -0.000132620 6 1 0.000013405 -0.000167450 0.000055834 7 1 0.000087800 -0.000151255 -0.000099268 8 1 -0.000048137 0.000167436 0.000031392 ------------------------------------------------------------------- Cartesian Forces: Max 0.001124860 RMS 0.000585791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001044654 RMS 0.000313544 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 472 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01111 0.05245 0.05292 0.05337 0.15968 Eigenvalues --- 0.16000 0.16000 0.16000 0.16076 0.16593 Eigenvalues --- 0.28302 0.34631 0.34636 0.34636 0.34636 Eigenvalues --- 0.34642 0.355251000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.81581494D-06 EMin= 1.11064217D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00387858 RMS(Int)= 0.00001213 Iteration 2 RMS(Cart)= 0.00001129 RMS(Int)= 0.00000243 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000243 Iteration 1 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000073 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06264 -0.00001 0.00000 -0.00001 -0.00001 2.06264 R2 2.91487 0.00001 0.00000 0.00011 0.00011 2.91499 R3 2.06309 0.00007 0.00000 -0.00005 -0.00005 2.06304 R4 2.06234 -0.00006 0.00000 0.00002 0.00002 2.06236 R5 2.06264 -0.00001 0.00000 -0.00001 -0.00001 2.06264 R6 2.06309 0.00007 0.00000 -0.00005 -0.00005 2.06304 R7 2.06234 -0.00006 0.00000 0.00002 0.00002 2.06236 A1 1.95071 -0.00001 0.00000 0.00002 0.00001 1.95073 A2 1.86063 0.00038 0.00000 0.00341 0.00341 1.86404 A3 1.87737 -0.00036 0.00000 -0.00343 -0.00343 1.87393 A4 1.94655 0.00024 0.00000 0.00186 0.00186 1.94841 A5 1.95479 -0.00023 0.00000 -0.00178 -0.00178 1.95301 A6 1.86871 -0.00001 0.00000 -0.00001 -0.00000 1.86871 A7 1.95072 -0.00001 0.00000 0.00002 0.00001 1.95073 A8 1.94655 0.00024 0.00000 0.00186 0.00186 1.94841 A9 1.95479 -0.00023 0.00000 -0.00178 -0.00178 1.95301 A10 1.86063 0.00038 0.00000 0.00341 0.00341 1.86404 A11 1.87737 -0.00036 0.00000 -0.00343 -0.00343 1.87394 A12 1.86871 -0.00001 0.00000 -0.00001 -0.00000 1.86870 D1 -2.17294 -0.00104 0.00000 0.00000 0.00000 -2.17294 D2 -0.09195 -0.00041 0.00000 0.00561 0.00561 -0.08634 D3 2.00213 -0.00041 0.00000 0.00567 0.00566 2.00779 D4 -0.09195 -0.00041 0.00000 0.00561 0.00561 -0.08634 D5 1.98905 0.00023 0.00000 0.01122 0.01122 2.00027 D6 -2.20006 0.00023 0.00000 0.01127 0.01127 -2.18879 D7 2.00213 -0.00041 0.00000 0.00566 0.00566 2.00780 D8 -2.20006 0.00023 0.00000 0.01127 0.01127 -2.18879 D9 -0.10598 0.00022 0.00000 0.01133 0.01133 -0.09466 Item Value Threshold Converged? Maximum Force 0.000134 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.008856 0.001800 NO RMS Displacement 0.003878 0.001200 NO Predicted change in Energy=-3.904513D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.550372 -0.896847 1.377479 2 6 0 0.000853 0.000155 1.089534 3 6 0 1.433200 -0.000154 1.662092 4 1 0 1.634052 0.896848 2.250667 5 1 0 -0.576225 0.854235 1.449217 6 1 0 -0.001673 0.048143 -0.000762 7 1 0 1.603328 -0.854234 2.320458 8 1 0 2.186598 -0.048144 0.873965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091501 0.000000 3 C 2.195364 1.542544 0.000000 4 H 2.958295 2.195365 1.091500 0.000000 5 H 1.752742 1.091716 2.193874 2.351481 0.000000 6 H 1.758870 1.091355 2.196879 2.909438 1.755658 7 H 2.351478 2.193874 1.091715 1.752741 2.903167 8 H 2.909437 2.196881 1.091354 1.758870 2.962835 6 7 8 6 H 0.000000 7 H 2.962832 0.000000 8 H 2.358590 1.755655 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.3337238 19.6362456 19.6209275 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0454629223 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.68D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000607 0.000607 0.001518 Rot= 1.000000 -0.000051 -0.000000 0.000127 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8541892528 A.U. after 5 cycles NFock= 5 Conv=0.75D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000280757 -0.000398078 -0.000701103 2 6 -0.000279946 0.000605699 0.000701901 3 6 -0.000281061 -0.000605705 0.000701554 4 1 0.000279793 0.000398086 -0.000701351 5 1 0.000000793 0.000000565 0.000000225 6 1 0.000000447 -0.000000458 -0.000000481 7 1 -0.000000849 -0.000000558 -0.000000264 8 1 0.000000065 0.000000449 -0.000000481 ------------------------------------------------------------------- Cartesian Forces: Max 0.000701901 RMS 0.000372684 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000675063 RMS 0.000198527 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 472 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.91D-06 DEPred=-3.90D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.64D-02 DXNew= 5.0454D-01 7.9119D-02 Trust test= 1.00D+00 RLast= 2.64D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01110 0.05264 0.05291 0.05317 0.15967 Eigenvalues --- 0.16000 0.16000 0.16000 0.16077 0.16595 Eigenvalues --- 0.28302 0.34631 0.34636 0.34636 0.34636 Eigenvalues --- 0.34642 0.355261000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.11020854D-02 Quartic linear search produced a step of 0.00083. Iteration 1 RMS(Cart)= 0.00000685 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06264 0.00000 -0.00000 0.00000 0.00000 2.06264 R2 2.91499 -0.00000 0.00000 -0.00001 -0.00001 2.91498 R3 2.06304 0.00000 -0.00000 0.00000 0.00000 2.06304 R4 2.06236 0.00000 0.00000 0.00000 0.00000 2.06236 R5 2.06264 0.00000 -0.00000 0.00000 0.00000 2.06264 R6 2.06304 0.00000 -0.00000 0.00000 0.00000 2.06304 R7 2.06236 0.00000 0.00000 0.00000 0.00000 2.06236 A1 1.95073 -0.00000 0.00000 -0.00000 -0.00000 1.95072 A2 1.86404 0.00023 0.00000 0.00001 0.00001 1.86405 A3 1.87393 -0.00022 -0.00000 0.00000 -0.00000 1.87393 A4 1.94841 0.00012 0.00000 -0.00001 -0.00001 1.94840 A5 1.95301 -0.00012 -0.00000 -0.00000 -0.00000 1.95301 A6 1.86871 0.00000 -0.00000 0.00000 0.00000 1.86871 A7 1.95073 -0.00000 0.00000 -0.00000 -0.00000 1.95072 A8 1.94841 0.00012 0.00000 -0.00001 -0.00001 1.94840 A9 1.95301 -0.00012 -0.00000 -0.00000 -0.00000 1.95301 A10 1.86404 0.00023 0.00000 0.00001 0.00001 1.86405 A11 1.87394 -0.00022 -0.00000 0.00000 -0.00000 1.87393 A12 1.86870 0.00000 -0.00000 0.00000 0.00000 1.86871 D1 -2.17294 -0.00068 0.00000 0.00000 0.00000 -2.17294 D2 -0.08634 -0.00031 0.00000 0.00000 0.00001 -0.08633 D3 2.00779 -0.00030 0.00000 0.00000 0.00001 2.00780 D4 -0.08634 -0.00031 0.00000 0.00000 0.00001 -0.08633 D5 2.00027 0.00006 0.00001 0.00000 0.00001 2.00028 D6 -2.18879 0.00007 0.00001 0.00000 0.00001 -2.18878 D7 2.00780 -0.00030 0.00000 0.00000 0.00001 2.00780 D8 -2.18879 0.00007 0.00001 0.00000 0.00001 -2.18878 D9 -0.09466 0.00007 0.00001 0.00000 0.00001 -0.09465 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000016 0.001800 YES RMS Displacement 0.000007 0.001200 YES Predicted change in Energy=-1.959188D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0915 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5425 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0917 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0914 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0915 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0917 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0914 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.7683 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.8015 -DE/DX = 0.0002 ! ! A3 A(1,2,6) 107.3685 -DE/DX = -0.0002 ! ! A4 A(3,2,5) 111.6355 -DE/DX = 0.0001 ! ! A5 A(3,2,6) 111.8992 -DE/DX = -0.0001 ! ! A6 A(5,2,6) 107.069 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.7684 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.6355 -DE/DX = 0.0001 ! ! A9 A(2,3,8) 111.8994 -DE/DX = -0.0001 ! ! A10 A(4,3,7) 106.8015 -DE/DX = 0.0002 ! ! A11 A(4,3,8) 107.3686 -DE/DX = -0.0002 ! ! A12 A(7,3,8) 107.0688 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -124.5002 -DE/DX = -0.0007 ! ! D2 D(1,2,3,7) -4.9467 -DE/DX = -0.0003 ! ! D3 D(1,2,3,8) 115.0381 -DE/DX = -0.0003 ! ! D4 D(5,2,3,4) -4.9467 -DE/DX = -0.0003 ! ! D5 D(5,2,3,7) 114.6068 -DE/DX = 0.0001 ! ! D6 D(5,2,3,8) -125.4084 -DE/DX = 0.0001 ! ! D7 D(6,2,3,4) 115.0383 -DE/DX = -0.0003 ! ! D8 D(6,2,3,7) -125.4083 -DE/DX = 0.0001 ! ! D9 D(6,2,3,8) -5.4235 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00082247 RMS(Int)= 0.00126402 Iteration 2 RMS(Cart)= 0.00000113 RMS(Int)= 0.00126402 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126402 Iteration 1 RMS(Cart)= 0.00048260 RMS(Int)= 0.00074186 Iteration 2 RMS(Cart)= 0.00028327 RMS(Int)= 0.00082690 Iteration 3 RMS(Cart)= 0.00016627 RMS(Int)= 0.00094148 Iteration 4 RMS(Cart)= 0.00009761 RMS(Int)= 0.00102381 Iteration 5 RMS(Cart)= 0.00005730 RMS(Int)= 0.00107607 Iteration 6 RMS(Cart)= 0.00003364 RMS(Int)= 0.00110789 Iteration 7 RMS(Cart)= 0.00001974 RMS(Int)= 0.00112694 Iteration 8 RMS(Cart)= 0.00001159 RMS(Int)= 0.00113823 Iteration 9 RMS(Cart)= 0.00000680 RMS(Int)= 0.00114490 Iteration 10 RMS(Cart)= 0.00000399 RMS(Int)= 0.00114883 Iteration 11 RMS(Cart)= 0.00000234 RMS(Int)= 0.00115114 Iteration 12 RMS(Cart)= 0.00000138 RMS(Int)= 0.00115250 Iteration 13 RMS(Cart)= 0.00000081 RMS(Int)= 0.00115330 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.550738 -0.895632 1.380127 2 6 0 0.001342 -0.000405 1.088316 3 6 0 1.433686 0.000407 1.660873 4 1 0 1.632491 0.895633 2.252838 5 1 0 -0.575086 0.853691 1.449000 6 1 0 -0.002925 0.047685 -0.001971 7 1 0 1.602653 -0.853690 2.319516 8 1 0 2.188338 -0.047686 0.873952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091502 0.000000 3 C 2.195368 1.542540 0.000000 4 H 2.955798 2.195368 1.091502 0.000000 5 H 1.750848 1.091716 2.192749 2.349747 0.000000 6 H 1.760722 1.091355 2.197984 2.911659 1.755657 7 H 2.349745 2.192748 1.091715 1.750848 2.900948 8 H 2.911659 2.197985 1.091355 1.760722 2.963052 6 7 8 6 H 0.000000 7 H 2.963049 0.000000 8 H 2.361772 1.755654 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.3341832 19.6411534 19.6161966 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0455444298 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.67D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000512 -0.000519 -0.001280 Rot= 1.000000 0.000043 0.000000 -0.000108 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8541718582 A.U. after 6 cycles NFock= 6 Conv=0.31D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000395277 -0.000551105 -0.000969647 2 6 -0.000422376 0.000922170 0.001042549 3 6 -0.000412674 -0.000922181 0.001046534 4 1 0.000381943 0.000551114 -0.000974886 5 1 0.000004871 0.000150636 -0.000133412 6 1 0.000013358 -0.000167324 0.000056702 7 1 0.000088302 -0.000150624 -0.000099891 8 1 -0.000048702 0.000167313 0.000032051 ------------------------------------------------------------------- Cartesian Forces: Max 0.001046534 RMS 0.000546794 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000971924 RMS 0.000292635 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 473 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01110 0.05247 0.05291 0.05333 0.15968 Eigenvalues --- 0.16000 0.16000 0.16000 0.16077 0.16595 Eigenvalues --- 0.28302 0.34631 0.34636 0.34636 0.34636 Eigenvalues --- 0.34642 0.355261000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.83076015D-06 EMin= 1.11007112D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00388184 RMS(Int)= 0.00001215 Iteration 2 RMS(Cart)= 0.00001131 RMS(Int)= 0.00000243 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000243 Iteration 1 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000073 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06264 -0.00001 0.00000 -0.00001 -0.00001 2.06263 R2 2.91498 0.00001 0.00000 0.00010 0.00010 2.91508 R3 2.06304 0.00007 0.00000 -0.00005 -0.00005 2.06300 R4 2.06236 -0.00006 0.00000 0.00002 0.00002 2.06239 R5 2.06264 -0.00001 0.00000 -0.00001 -0.00001 2.06263 R6 2.06304 0.00007 0.00000 -0.00005 -0.00005 2.06300 R7 2.06236 -0.00006 0.00000 0.00002 0.00002 2.06239 A1 1.95073 -0.00001 0.00000 0.00001 0.00001 1.95074 A2 1.86113 0.00035 0.00000 0.00342 0.00341 1.86454 A3 1.87680 -0.00034 0.00000 -0.00343 -0.00344 1.87336 A4 1.94684 0.00022 0.00000 0.00186 0.00185 1.94869 A5 1.95457 -0.00021 0.00000 -0.00178 -0.00179 1.95278 A6 1.86870 -0.00001 0.00000 -0.00000 -0.00000 1.86870 A7 1.95074 -0.00001 0.00000 0.00001 0.00001 1.95074 A8 1.94684 0.00022 0.00000 0.00186 0.00185 1.94869 A9 1.95457 -0.00021 0.00000 -0.00178 -0.00179 1.95279 A10 1.86113 0.00035 0.00000 0.00342 0.00341 1.86454 A11 1.87680 -0.00034 0.00000 -0.00343 -0.00344 1.87336 A12 1.86870 -0.00001 0.00000 -0.00000 -0.00000 1.86870 D1 -2.16421 -0.00097 0.00000 0.00000 0.00000 -2.16421 D2 -0.08238 -0.00037 0.00000 0.00562 0.00562 -0.07676 D3 2.01173 -0.00038 0.00000 0.00567 0.00567 2.01740 D4 -0.08238 -0.00037 0.00000 0.00562 0.00562 -0.07676 D5 1.99945 0.00022 0.00000 0.01123 0.01123 2.01069 D6 -2.18962 0.00022 0.00000 0.01129 0.01129 -2.17833 D7 2.01173 -0.00038 0.00000 0.00567 0.00567 2.01740 D8 -2.18962 0.00022 0.00000 0.01129 0.01129 -2.17833 D9 -0.09551 0.00022 0.00000 0.01134 0.01134 -0.08417 Item Value Threshold Converged? Maximum Force 0.000134 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.008860 0.001800 NO RMS Displacement 0.003881 0.001200 NO Predicted change in Energy=-3.912359D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.552060 -0.894617 1.381271 2 6 0 0.000739 0.000256 1.089750 3 6 0 1.433134 -0.000255 1.662326 4 1 0 1.632661 0.894618 2.254577 5 1 0 -0.574809 0.857118 1.445164 6 1 0 -0.001446 0.042996 -0.000779 7 1 0 1.605097 -0.857117 2.316546 8 1 0 2.186445 -0.042998 0.873796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091499 0.000000 3 C 2.195420 1.542595 0.000000 4 H 2.955847 2.195421 1.091499 0.000000 5 H 1.753048 1.091691 2.194102 2.351484 0.000000 6 H 1.758510 1.091368 2.196773 2.912421 1.755646 7 H 2.351482 2.194101 1.091690 1.753048 2.906871 8 H 2.912421 2.196775 1.091368 1.758510 2.959932 6 7 8 6 H 0.000000 7 H 2.959929 0.000000 8 H 2.357784 1.755643 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.3358599 19.6342785 19.6205308 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0448795650 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.67D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000606 0.000613 0.001516 Rot= 1.000000 -0.000051 -0.000000 0.000128 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8541757719 A.U. after 5 cycles NFock= 5 Conv=0.75D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000249562 -0.000357740 -0.000623423 2 6 -0.000248673 0.000544070 0.000624270 3 6 -0.000250205 -0.000544074 0.000623754 4 1 0.000248847 0.000357746 -0.000623570 5 1 0.000000782 0.000000574 0.000000197 6 1 0.000000419 -0.000000399 -0.000000483 7 1 -0.000000817 -0.000000569 -0.000000278 8 1 0.000000086 0.000000393 -0.000000466 ------------------------------------------------------------------- Cartesian Forces: Max 0.000624270 RMS 0.000332473 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000601614 RMS 0.000176926 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 473 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.91D-06 DEPred=-3.91D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.64D-02 DXNew= 5.0454D-01 7.9212D-02 Trust test= 1.00D+00 RLast= 2.64D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01110 0.05267 0.05291 0.05314 0.15966 Eigenvalues --- 0.16000 0.16000 0.16000 0.16077 0.16597 Eigenvalues --- 0.28303 0.34631 0.34636 0.34636 0.34636 Eigenvalues --- 0.34642 0.355281000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.10972763D-02 Quartic linear search produced a step of 0.00080. Iteration 1 RMS(Cart)= 0.00000658 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06263 0.00000 -0.00000 0.00000 0.00000 2.06264 R2 2.91508 -0.00000 0.00000 -0.00001 -0.00001 2.91507 R3 2.06300 0.00000 -0.00000 0.00000 0.00000 2.06300 R4 2.06239 0.00000 0.00000 0.00000 0.00000 2.06239 R5 2.06263 0.00000 -0.00000 0.00000 0.00000 2.06263 R6 2.06300 0.00000 -0.00000 0.00000 0.00000 2.06300 R7 2.06239 0.00000 0.00000 0.00000 0.00000 2.06239 A1 1.95074 -0.00000 0.00000 -0.00000 -0.00000 1.95074 A2 1.86454 0.00020 0.00000 0.00001 0.00001 1.86455 A3 1.87336 -0.00020 -0.00000 0.00000 -0.00000 1.87336 A4 1.94869 0.00011 0.00000 -0.00001 -0.00001 1.94868 A5 1.95278 -0.00011 -0.00000 -0.00000 -0.00000 1.95278 A6 1.86870 0.00000 -0.00000 0.00000 0.00000 1.86871 A7 1.95074 -0.00000 0.00000 -0.00000 -0.00000 1.95074 A8 1.94869 0.00011 0.00000 -0.00001 -0.00001 1.94868 A9 1.95279 -0.00011 -0.00000 -0.00000 -0.00000 1.95278 A10 1.86454 0.00020 0.00000 0.00001 0.00001 1.86455 A11 1.87336 -0.00020 -0.00000 0.00000 -0.00000 1.87336 A12 1.86870 0.00000 -0.00000 0.00000 0.00000 1.86870 D1 -2.16421 -0.00060 0.00000 0.00000 0.00000 -2.16421 D2 -0.07676 -0.00027 0.00000 0.00000 0.00001 -0.07676 D3 2.01740 -0.00027 0.00000 -0.00000 0.00000 2.01741 D4 -0.07676 -0.00027 0.00000 0.00000 0.00001 -0.07676 D5 2.01069 0.00006 0.00001 0.00000 0.00001 2.01070 D6 -2.17833 0.00006 0.00001 0.00000 0.00001 -2.17832 D7 2.01740 -0.00027 0.00000 -0.00000 0.00000 2.01741 D8 -2.17833 0.00006 0.00001 0.00000 0.00001 -2.17832 D9 -0.08417 0.00006 0.00001 -0.00000 0.00001 -0.08416 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000016 0.001800 YES RMS Displacement 0.000007 0.001200 YES Predicted change in Energy=-1.742468D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0915 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5426 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0917 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0914 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0915 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0917 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0914 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.7693 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.8304 -DE/DX = 0.0002 ! ! A3 A(1,2,6) 107.3358 -DE/DX = -0.0002 ! ! A4 A(3,2,5) 111.6517 -DE/DX = 0.0001 ! ! A5 A(3,2,6) 111.8862 -DE/DX = -0.0001 ! ! A6 A(5,2,6) 107.0688 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.7694 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.6517 -DE/DX = 0.0001 ! ! A9 A(2,3,8) 111.8863 -DE/DX = -0.0001 ! ! A10 A(4,3,7) 106.8304 -DE/DX = 0.0002 ! ! A11 A(4,3,8) 107.3358 -DE/DX = -0.0002 ! ! A12 A(7,3,8) 107.0686 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -124.0002 -DE/DX = -0.0006 ! ! D2 D(1,2,3,7) -4.3981 -DE/DX = -0.0003 ! ! D3 D(1,2,3,8) 115.5886 -DE/DX = -0.0003 ! ! D4 D(5,2,3,4) -4.3981 -DE/DX = -0.0003 ! ! D5 D(5,2,3,7) 115.204 -DE/DX = 0.0001 ! ! D6 D(5,2,3,8) -124.8094 -DE/DX = 0.0001 ! ! D7 D(6,2,3,4) 115.5887 -DE/DX = -0.0003 ! ! D8 D(6,2,3,7) -124.8092 -DE/DX = 0.0001 ! ! D9 D(6,2,3,8) -4.8225 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00082184 RMS(Int)= 0.00126401 Iteration 2 RMS(Cart)= 0.00000114 RMS(Int)= 0.00126401 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126401 Iteration 1 RMS(Cart)= 0.00048222 RMS(Int)= 0.00074185 Iteration 2 RMS(Cart)= 0.00028304 RMS(Int)= 0.00082690 Iteration 3 RMS(Cart)= 0.00016614 RMS(Int)= 0.00094147 Iteration 4 RMS(Cart)= 0.00009753 RMS(Int)= 0.00102380 Iteration 5 RMS(Cart)= 0.00005725 RMS(Int)= 0.00107605 Iteration 6 RMS(Cart)= 0.00003361 RMS(Int)= 0.00110788 Iteration 7 RMS(Cart)= 0.00001973 RMS(Int)= 0.00112692 Iteration 8 RMS(Cart)= 0.00001158 RMS(Int)= 0.00113822 Iteration 9 RMS(Cart)= 0.00000680 RMS(Int)= 0.00114489 Iteration 10 RMS(Cart)= 0.00000399 RMS(Int)= 0.00114882 Iteration 11 RMS(Cart)= 0.00000234 RMS(Int)= 0.00115113 Iteration 12 RMS(Cart)= 0.00000138 RMS(Int)= 0.00115248 Iteration 13 RMS(Cart)= 0.00000081 RMS(Int)= 0.00115328 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.552419 -0.893393 1.383916 2 6 0 0.001227 -0.000309 1.088534 3 6 0 1.433618 0.000310 1.661110 4 1 0 1.631098 0.893393 2.256741 5 1 0 -0.573679 0.856571 1.444946 6 1 0 -0.002695 0.042535 -0.001986 7 1 0 1.604428 -0.856570 2.315608 8 1 0 2.188182 -0.042536 0.873782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091500 0.000000 3 C 2.195424 1.542591 0.000000 4 H 2.953333 2.195425 1.091500 0.000000 5 H 1.751156 1.091691 2.192978 2.349767 0.000000 6 H 1.760364 1.091369 2.197878 2.914633 1.755645 7 H 2.349765 2.192976 1.091690 1.751156 2.904660 8 H 2.914634 2.197879 1.091369 1.760364 2.960151 6 7 8 6 H 0.000000 7 H 2.960148 0.000000 8 H 2.360964 1.755643 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.3362690 19.6392135 19.6157711 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0449569310 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.67D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000510 -0.000524 -0.001277 Rot= 1.000000 0.000044 0.000000 -0.000109 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8541599278 A.U. after 6 cycles NFock= 6 Conv=0.31D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000364296 -0.000511797 -0.000891214 2 6 -0.000390416 0.000864093 0.000964426 3 6 -0.000381975 -0.000864101 0.000967903 4 1 0.000350322 0.000511802 -0.000896709 5 1 0.000004935 0.000149996 -0.000134191 6 1 0.000013308 -0.000167188 0.000057574 7 1 0.000088798 -0.000149986 -0.000100503 8 1 -0.000049267 0.000167181 0.000032714 ------------------------------------------------------------------- Cartesian Forces: Max 0.000967903 RMS 0.000507452 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000898590 RMS 0.000271628 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 474 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01110 0.05250 0.05291 0.05330 0.15968 Eigenvalues --- 0.16000 0.16000 0.16000 0.16077 0.16597 Eigenvalues --- 0.28303 0.34631 0.34636 0.34636 0.34636 Eigenvalues --- 0.34642 0.355281000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.84438283D-06 EMin= 1.10959494D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00388461 RMS(Int)= 0.00001217 Iteration 2 RMS(Cart)= 0.00001133 RMS(Int)= 0.00000244 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000244 Iteration 1 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000073 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06264 -0.00001 0.00000 -0.00000 -0.00000 2.06263 R2 2.91507 0.00001 0.00000 0.00009 0.00009 2.91517 R3 2.06300 0.00007 0.00000 -0.00005 -0.00005 2.06295 R4 2.06239 -0.00006 0.00000 0.00003 0.00003 2.06241 R5 2.06264 -0.00001 0.00000 -0.00000 -0.00000 2.06263 R6 2.06300 0.00007 0.00000 -0.00005 -0.00005 2.06295 R7 2.06239 -0.00006 0.00000 0.00003 0.00003 2.06241 A1 1.95075 -0.00001 0.00000 0.00001 0.00001 1.95076 A2 1.86164 0.00033 0.00000 0.00342 0.00342 1.86505 A3 1.87623 -0.00032 0.00000 -0.00344 -0.00344 1.87279 A4 1.94712 0.00021 0.00000 0.00185 0.00185 1.94897 A5 1.95434 -0.00020 0.00000 -0.00179 -0.00179 1.95255 A6 1.86870 -0.00001 0.00000 0.00000 0.00000 1.86870 A7 1.95075 -0.00001 0.00000 0.00001 0.00001 1.95076 A8 1.94712 0.00021 0.00000 0.00185 0.00185 1.94897 A9 1.95434 -0.00020 0.00000 -0.00179 -0.00179 1.95255 A10 1.86164 0.00033 0.00000 0.00342 0.00342 1.86505 A11 1.87623 -0.00032 0.00000 -0.00344 -0.00344 1.87279 A12 1.86870 -0.00001 0.00000 0.00000 0.00000 1.86870 D1 -2.15549 -0.00090 0.00000 0.00000 0.00000 -2.15548 D2 -0.07281 -0.00034 0.00000 0.00562 0.00562 -0.06718 D3 2.02134 -0.00034 0.00000 0.00568 0.00568 2.02702 D4 -0.07281 -0.00034 0.00000 0.00562 0.00562 -0.06718 D5 2.00987 0.00022 0.00000 0.01124 0.01125 2.02112 D6 -2.17917 0.00021 0.00000 0.01130 0.01130 -2.16787 D7 2.02134 -0.00034 0.00000 0.00568 0.00568 2.02702 D8 -2.17916 0.00021 0.00000 0.01130 0.01130 -2.16786 D9 -0.08502 0.00021 0.00000 0.01135 0.01135 -0.07367 Item Value Threshold Converged? Maximum Force 0.000134 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.008864 0.001800 NO RMS Displacement 0.003884 0.001200 NO Predicted change in Energy=-3.919546D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.553742 -0.892369 1.385057 2 6 0 0.000628 0.000359 1.089966 3 6 0 1.433065 -0.000358 1.662560 4 1 0 1.631269 0.892369 2.258479 5 1 0 -0.573379 0.859985 1.441098 6 1 0 -0.001223 0.037845 -0.000771 7 1 0 1.606864 -0.859984 2.312614 8 1 0 2.186279 -0.037846 0.873649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091498 0.000000 3 C 2.195471 1.542640 0.000000 4 H 2.953376 2.195471 1.091498 0.000000 5 H 1.753359 1.091666 2.194323 2.351518 0.000000 6 H 1.758150 1.091383 2.196659 2.915382 1.755637 7 H 2.351516 2.194322 1.091665 1.753359 2.910548 8 H 2.915383 2.196661 1.091383 1.758150 2.956993 6 7 8 6 H 0.000000 7 H 2.956990 0.000000 8 H 2.357011 1.755635 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.3377471 19.6324290 19.6202882 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0443630709 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.67D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000605 0.000619 0.001513 Rot= 1.000000 -0.000052 -0.000000 0.000129 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8541638484 A.U. after 5 cycles NFock= 5 Conv=0.74D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000218288 -0.000316354 -0.000545521 2 6 -0.000217327 0.000480845 0.000546415 3 6 -0.000219247 -0.000480848 0.000545742 4 1 0.000217805 0.000316358 -0.000545575 5 1 0.000000770 0.000000584 0.000000168 6 1 0.000000391 -0.000000339 -0.000000485 7 1 -0.000000786 -0.000000580 -0.000000293 8 1 0.000000107 0.000000334 -0.000000451 ------------------------------------------------------------------- Cartesian Forces: Max 0.000546415 RMS 0.000291878 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000527624 RMS 0.000155166 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 474 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.92D-06 DEPred=-3.92D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.64D-02 DXNew= 5.0454D-01 7.9295D-02 Trust test= 1.00D+00 RLast= 2.64D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01109 0.05270 0.05290 0.05311 0.15966 Eigenvalues --- 0.16000 0.16000 0.16000 0.16078 0.16599 Eigenvalues --- 0.28303 0.34631 0.34636 0.34636 0.34636 Eigenvalues --- 0.34642 0.355291000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.10934247D-02 Quartic linear search produced a step of 0.00076. Iteration 1 RMS(Cart)= 0.00000632 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06263 0.00000 -0.00000 0.00000 0.00000 2.06263 R2 2.91517 -0.00000 0.00000 -0.00001 -0.00001 2.91516 R3 2.06295 0.00000 -0.00000 0.00000 0.00000 2.06295 R4 2.06241 0.00000 0.00000 0.00000 0.00000 2.06242 R5 2.06263 0.00000 -0.00000 0.00000 0.00000 2.06263 R6 2.06295 0.00000 -0.00000 0.00000 0.00000 2.06295 R7 2.06241 0.00000 0.00000 0.00000 0.00000 2.06242 A1 1.95076 -0.00000 0.00000 -0.00000 -0.00000 1.95076 A2 1.86505 0.00018 0.00000 0.00001 0.00001 1.86506 A3 1.87279 -0.00017 -0.00000 0.00000 -0.00000 1.87279 A4 1.94897 0.00009 0.00000 -0.00001 -0.00001 1.94896 A5 1.95255 -0.00009 -0.00000 -0.00000 -0.00000 1.95255 A6 1.86870 0.00000 0.00000 0.00000 0.00000 1.86871 A7 1.95076 -0.00000 0.00000 -0.00000 -0.00000 1.95076 A8 1.94897 0.00009 0.00000 -0.00001 -0.00001 1.94896 A9 1.95255 -0.00009 -0.00000 -0.00000 -0.00000 1.95255 A10 1.86505 0.00018 0.00000 0.00001 0.00001 1.86506 A11 1.87279 -0.00017 -0.00000 0.00000 -0.00000 1.87279 A12 1.86870 0.00000 0.00000 0.00000 0.00000 1.86870 D1 -2.15548 -0.00053 0.00000 0.00000 0.00000 -2.15548 D2 -0.06718 -0.00024 0.00000 0.00000 0.00001 -0.06717 D3 2.02702 -0.00024 0.00000 -0.00000 0.00000 2.02702 D4 -0.06718 -0.00024 0.00000 0.00000 0.00001 -0.06717 D5 2.02112 0.00005 0.00001 0.00000 0.00001 2.02113 D6 -2.16787 0.00005 0.00001 0.00000 0.00001 -2.16786 D7 2.02702 -0.00024 0.00000 -0.00000 0.00000 2.02702 D8 -2.16786 0.00005 0.00001 0.00000 0.00001 -2.16785 D9 -0.07367 0.00005 0.00001 -0.00000 0.00001 -0.07366 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000015 0.001800 YES RMS Displacement 0.000006 0.001200 YES Predicted change in Energy=-1.524217D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0915 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5426 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0917 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0914 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0915 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0917 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0914 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.7703 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.8596 -DE/DX = 0.0002 ! ! A3 A(1,2,6) 107.3029 -DE/DX = -0.0002 ! ! A4 A(3,2,5) 111.6678 -DE/DX = 0.0001 ! ! A5 A(3,2,6) 111.8729 -DE/DX = -0.0001 ! ! A6 A(5,2,6) 107.0688 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.7703 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.6677 -DE/DX = 0.0001 ! ! A9 A(2,3,8) 111.8731 -DE/DX = -0.0001 ! ! A10 A(4,3,7) 106.8597 -DE/DX = 0.0002 ! ! A11 A(4,3,8) 107.303 -DE/DX = -0.0002 ! ! A12 A(7,3,8) 107.0686 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -123.5002 -DE/DX = -0.0005 ! ! D2 D(1,2,3,7) -3.8492 -DE/DX = -0.0002 ! ! D3 D(1,2,3,8) 116.1394 -DE/DX = -0.0002 ! ! D4 D(5,2,3,4) -3.8492 -DE/DX = -0.0002 ! ! D5 D(5,2,3,7) 115.8018 -DE/DX = 0.0001 ! ! D6 D(5,2,3,8) -124.2096 -DE/DX = 0.0001 ! ! D7 D(6,2,3,4) 116.1396 -DE/DX = -0.0002 ! ! D8 D(6,2,3,7) -124.2095 -DE/DX = 0.0001 ! ! D9 D(6,2,3,8) -4.2209 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00082121 RMS(Int)= 0.00126401 Iteration 2 RMS(Cart)= 0.00000114 RMS(Int)= 0.00126401 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126401 Iteration 1 RMS(Cart)= 0.00048184 RMS(Int)= 0.00074185 Iteration 2 RMS(Cart)= 0.00028282 RMS(Int)= 0.00082689 Iteration 3 RMS(Cart)= 0.00016601 RMS(Int)= 0.00094147 Iteration 4 RMS(Cart)= 0.00009745 RMS(Int)= 0.00102379 Iteration 5 RMS(Cart)= 0.00005720 RMS(Int)= 0.00107604 Iteration 6 RMS(Cart)= 0.00003358 RMS(Int)= 0.00110787 Iteration 7 RMS(Cart)= 0.00001971 RMS(Int)= 0.00112691 Iteration 8 RMS(Cart)= 0.00001157 RMS(Int)= 0.00113820 Iteration 9 RMS(Cart)= 0.00000679 RMS(Int)= 0.00114487 Iteration 10 RMS(Cart)= 0.00000399 RMS(Int)= 0.00114880 Iteration 11 RMS(Cart)= 0.00000234 RMS(Int)= 0.00115111 Iteration 12 RMS(Cart)= 0.00000137 RMS(Int)= 0.00115247 Iteration 13 RMS(Cart)= 0.00000081 RMS(Int)= 0.00115327 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.554095 -0.891135 1.387697 2 6 0 0.001115 -0.000211 1.088754 3 6 0 1.433548 0.000212 1.661346 4 1 0 1.629705 0.891136 2.260635 5 1 0 -0.572257 0.859433 1.440879 6 1 0 -0.002469 0.037379 -0.001976 7 1 0 1.606202 -0.859432 2.311682 8 1 0 2.188012 -0.037381 0.873634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091499 0.000000 3 C 2.195475 1.542636 0.000000 4 H 2.950846 2.195475 1.091499 0.000000 5 H 1.751469 1.091666 2.193199 2.349817 0.000000 6 H 1.760006 1.091384 2.197764 2.917585 1.755637 7 H 2.349816 2.193198 1.091666 1.751469 2.908346 8 H 2.917586 2.197766 1.091383 1.760006 2.957216 6 7 8 6 H 0.000000 7 H 2.957212 0.000000 8 H 2.360189 1.755634 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.3381061 19.6373907 19.6154999 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0444362335 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.67D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000509 -0.000528 -0.001273 Rot= 1.000000 0.000044 0.000000 -0.000110 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8541495663 A.U. after 6 cycles NFock= 6 Conv=0.31D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000333238 -0.000471441 -0.000812561 2 6 -0.000358373 0.000804424 0.000886066 3 6 -0.000351175 -0.000804430 0.000889044 4 1 0.000318604 0.000471443 -0.000818320 5 1 0.000004996 0.000149349 -0.000134958 6 1 0.000013255 -0.000167043 0.000058449 7 1 0.000089286 -0.000149341 -0.000101103 8 1 -0.000049832 0.000167038 0.000033382 ------------------------------------------------------------------- Cartesian Forces: Max 0.000889044 RMS 0.000467818 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000824715 RMS 0.000250563 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 475 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01109 0.05253 0.05290 0.05327 0.15967 Eigenvalues --- 0.16000 0.16000 0.16000 0.16078 0.16599 Eigenvalues --- 0.28303 0.34631 0.34636 0.34636 0.34636 Eigenvalues --- 0.34642 0.355291000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.85666059D-06 EMin= 1.10921460D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00388689 RMS(Int)= 0.00001218 Iteration 2 RMS(Cart)= 0.00001135 RMS(Int)= 0.00000244 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000244 Iteration 1 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000073 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06263 -0.00001 0.00000 -0.00000 -0.00000 2.06263 R2 2.91516 0.00001 0.00000 0.00008 0.00008 2.91524 R3 2.06295 0.00007 0.00000 -0.00005 -0.00005 2.06290 R4 2.06242 -0.00006 0.00000 0.00003 0.00003 2.06244 R5 2.06263 -0.00001 0.00000 -0.00000 -0.00000 2.06263 R6 2.06295 0.00007 0.00000 -0.00005 -0.00005 2.06290 R7 2.06242 -0.00006 0.00000 0.00003 0.00003 2.06244 A1 1.95077 -0.00001 0.00000 0.00001 0.00001 1.95077 A2 1.86215 0.00030 0.00000 0.00343 0.00342 1.86557 A3 1.87566 -0.00029 0.00000 -0.00344 -0.00344 1.87222 A4 1.94740 0.00020 0.00000 0.00185 0.00185 1.94925 A5 1.95411 -0.00019 0.00000 -0.00179 -0.00179 1.95232 A6 1.86870 -0.00001 0.00000 0.00000 0.00000 1.86870 A7 1.95077 -0.00001 0.00000 0.00001 0.00001 1.95077 A8 1.94740 0.00020 0.00000 0.00185 0.00185 1.94925 A9 1.95411 -0.00019 0.00000 -0.00179 -0.00179 1.95232 A10 1.86215 0.00030 0.00000 0.00343 0.00342 1.86557 A11 1.87566 -0.00029 0.00000 -0.00344 -0.00344 1.87222 A12 1.86870 -0.00001 0.00000 0.00000 0.00001 1.86870 D1 -2.14676 -0.00082 0.00000 0.00000 0.00000 -2.14676 D2 -0.06323 -0.00031 0.00000 0.00563 0.00563 -0.05759 D3 2.03095 -0.00031 0.00000 0.00568 0.00568 2.03663 D4 -0.06323 -0.00031 0.00000 0.00563 0.00563 -0.05760 D5 2.02031 0.00021 0.00000 0.01126 0.01126 2.03157 D6 -2.16870 0.00021 0.00000 0.01131 0.01131 -2.15739 D7 2.03096 -0.00031 0.00000 0.00568 0.00568 2.03664 D8 -2.16870 0.00021 0.00000 0.01131 0.01131 -2.15739 D9 -0.07452 0.00020 0.00000 0.01136 0.01136 -0.06316 Item Value Threshold Converged? Maximum Force 0.000133 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.008865 0.001800 NO RMS Displacement 0.003887 0.001200 NO Predicted change in Energy=-3.926062D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.555417 -0.890102 1.388836 2 6 0 0.000520 0.000463 1.090184 3 6 0 1.432994 -0.000462 1.662792 4 1 0 1.629878 0.890103 2.262371 5 1 0 -0.571936 0.862833 1.437018 6 1 0 -0.001005 0.032688 -0.000737 7 1 0 1.608630 -0.862832 2.308663 8 1 0 2.186097 -0.032689 0.873523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091497 0.000000 3 C 2.195515 1.542680 0.000000 4 H 2.950882 2.195515 1.091497 0.000000 5 H 1.753675 1.091641 2.194537 2.351581 0.000000 6 H 1.757790 1.091398 2.196538 2.918321 1.755631 7 H 2.351580 2.194536 1.091641 1.753675 2.914198 8 H 2.918322 2.196540 1.091398 1.757790 2.954019 6 7 8 6 H 0.000000 7 H 2.954016 0.000000 8 H 2.356273 1.755629 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.3393835 19.6306991 19.6201999 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0439140668 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.67D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000603 0.000625 0.001510 Rot= 1.000000 -0.000052 -0.000000 0.000130 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8541534931 A.U. after 5 cycles NFock= 5 Conv=0.75D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000186965 -0.000273954 -0.000467473 2 6 -0.000185942 0.000416077 0.000468412 3 6 -0.000188216 -0.000416079 0.000467595 4 1 0.000186696 0.000273956 -0.000467441 5 1 0.000000759 0.000000594 0.000000139 6 1 0.000000363 -0.000000277 -0.000000487 7 1 -0.000000754 -0.000000592 -0.000000308 8 1 0.000000129 0.000000274 -0.000000436 ------------------------------------------------------------------- Cartesian Forces: Max 0.000468412 RMS 0.000250935 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000453158 RMS 0.000133267 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 475 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.93D-06 DEPred=-3.93D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.65D-02 DXNew= 5.0454D-01 7.9368D-02 Trust test= 1.00D+00 RLast= 2.65D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01109 0.05272 0.05290 0.05308 0.15966 Eigenvalues --- 0.16000 0.16000 0.16000 0.16079 0.16601 Eigenvalues --- 0.28303 0.34631 0.34636 0.34636 0.34636 Eigenvalues --- 0.34642 0.355311000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.10905413D-02 Quartic linear search produced a step of 0.00073. Iteration 1 RMS(Cart)= 0.00000608 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06263 0.00000 -0.00000 0.00000 0.00000 2.06263 R2 2.91524 -0.00000 0.00000 -0.00001 -0.00001 2.91523 R3 2.06290 0.00000 -0.00000 0.00000 0.00000 2.06290 R4 2.06244 0.00000 0.00000 0.00000 0.00000 2.06244 R5 2.06263 0.00000 -0.00000 0.00000 0.00000 2.06263 R6 2.06290 0.00000 -0.00000 0.00000 0.00000 2.06290 R7 2.06244 0.00000 0.00000 0.00000 0.00000 2.06244 A1 1.95077 -0.00000 0.00000 -0.00000 -0.00000 1.95077 A2 1.86557 0.00015 0.00000 0.00001 0.00001 1.86558 A3 1.87222 -0.00015 -0.00000 0.00000 -0.00000 1.87222 A4 1.94925 0.00008 0.00000 -0.00001 -0.00001 1.94924 A5 1.95232 -0.00008 -0.00000 -0.00000 -0.00000 1.95231 A6 1.86870 0.00000 0.00000 0.00000 0.00000 1.86871 A7 1.95077 -0.00000 0.00000 -0.00000 -0.00000 1.95077 A8 1.94925 0.00008 0.00000 -0.00001 -0.00001 1.94924 A9 1.95232 -0.00008 -0.00000 -0.00000 -0.00000 1.95232 A10 1.86557 0.00015 0.00000 0.00001 0.00001 1.86558 A11 1.87222 -0.00015 -0.00000 0.00000 -0.00000 1.87222 A12 1.86870 0.00000 0.00000 0.00000 0.00000 1.86870 D1 -2.14676 -0.00045 0.00000 0.00000 0.00000 -2.14676 D2 -0.05759 -0.00020 0.00000 0.00000 0.00001 -0.05759 D3 2.03663 -0.00020 0.00000 -0.00000 0.00000 2.03664 D4 -0.05760 -0.00020 0.00000 0.00000 0.00001 -0.05759 D5 2.03157 0.00004 0.00001 0.00000 0.00001 2.03158 D6 -2.15739 0.00004 0.00001 0.00000 0.00001 -2.15738 D7 2.03664 -0.00020 0.00000 -0.00000 0.00000 2.03664 D8 -2.15739 0.00004 0.00001 0.00000 0.00001 -2.15738 D9 -0.06316 0.00004 0.00001 -0.00000 0.00001 -0.06315 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000015 0.001800 YES RMS Displacement 0.000006 0.001200 YES Predicted change in Energy=-1.304605D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0915 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5427 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0916 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0914 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0915 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0916 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0914 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.7711 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.8892 -DE/DX = 0.0002 ! ! A3 A(1,2,6) 107.2701 -DE/DX = -0.0001 ! ! A4 A(3,2,5) 111.6836 -DE/DX = 0.0001 ! ! A5 A(3,2,6) 111.8594 -DE/DX = -0.0001 ! ! A6 A(5,2,6) 107.0689 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.7711 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.6836 -DE/DX = 0.0001 ! ! A9 A(2,3,8) 111.8596 -DE/DX = -0.0001 ! ! A10 A(4,3,7) 106.8893 -DE/DX = 0.0002 ! ! A11 A(4,3,8) 107.2701 -DE/DX = -0.0001 ! ! A12 A(7,3,8) 107.0687 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -123.0002 -DE/DX = -0.0005 ! ! D2 D(1,2,3,7) -3.2999 -DE/DX = -0.0002 ! ! D3 D(1,2,3,8) 116.6905 -DE/DX = -0.0002 ! ! D4 D(5,2,3,4) -3.3 -DE/DX = -0.0002 ! ! D5 D(5,2,3,7) 116.4002 -DE/DX = 0.0 ! ! D6 D(5,2,3,8) -123.6093 -DE/DX = 0.0 ! ! D7 D(6,2,3,4) 116.6906 -DE/DX = -0.0002 ! ! D8 D(6,2,3,7) -123.6092 -DE/DX = 0.0 ! ! D9 D(6,2,3,8) -3.6187 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00082057 RMS(Int)= 0.00126400 Iteration 2 RMS(Cart)= 0.00000114 RMS(Int)= 0.00126400 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126400 Iteration 1 RMS(Cart)= 0.00048146 RMS(Int)= 0.00074184 Iteration 2 RMS(Cart)= 0.00028260 RMS(Int)= 0.00082688 Iteration 3 RMS(Cart)= 0.00016588 RMS(Int)= 0.00094146 Iteration 4 RMS(Cart)= 0.00009737 RMS(Int)= 0.00102378 Iteration 5 RMS(Cart)= 0.00005716 RMS(Int)= 0.00107604 Iteration 6 RMS(Cart)= 0.00003355 RMS(Int)= 0.00110786 Iteration 7 RMS(Cart)= 0.00001970 RMS(Int)= 0.00112690 Iteration 8 RMS(Cart)= 0.00001156 RMS(Int)= 0.00113820 Iteration 9 RMS(Cart)= 0.00000679 RMS(Int)= 0.00114486 Iteration 10 RMS(Cart)= 0.00000398 RMS(Int)= 0.00114879 Iteration 11 RMS(Cart)= 0.00000234 RMS(Int)= 0.00115110 Iteration 12 RMS(Cart)= 0.00000137 RMS(Int)= 0.00115246 Iteration 13 RMS(Cart)= 0.00000081 RMS(Int)= 0.00115326 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.555764 -0.888859 1.391472 2 6 0 0.001006 -0.000112 1.088975 3 6 0 1.433476 0.000113 1.661581 4 1 0 1.628312 0.888860 2.264521 5 1 0 -0.570821 0.862277 1.436798 6 1 0 -0.002248 0.032219 -0.001940 7 1 0 1.607975 -0.862276 2.307736 8 1 0 2.187827 -0.032220 0.873508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091498 0.000000 3 C 2.195519 1.542676 0.000000 4 H 2.948336 2.195519 1.091498 0.000000 5 H 1.751787 1.091642 2.193413 2.349897 0.000000 6 H 1.759648 1.091399 2.197644 2.920514 1.755631 7 H 2.349896 2.193412 1.091641 1.751787 2.912004 8 H 2.920515 2.197645 1.091398 1.759648 2.954245 6 7 8 6 H 0.000000 7 H 2.954241 0.000000 8 H 2.359447 1.755628 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.3396926 19.6356871 19.6153832 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0439829680 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.67D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000508 -0.000533 -0.001270 Rot= 1.000000 0.000044 0.000000 -0.000111 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8541407829 A.U. after 6 cycles NFock= 6 Conv=0.31D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000302136 -0.000430070 -0.000733764 2 6 -0.000326278 0.000743215 0.000807547 3 6 -0.000320302 -0.000743219 0.000810033 4 1 0.000286819 0.000430069 -0.000739794 5 1 0.000005055 0.000148696 -0.000135711 6 1 0.000013199 -0.000166887 0.000059327 7 1 0.000089767 -0.000148688 -0.000101692 8 1 -0.000050397 0.000166884 0.000034055 ------------------------------------------------------------------- Cartesian Forces: Max 0.000810033 RMS 0.000427951 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000750367 RMS 0.000229486 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 476 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01109 0.05255 0.05290 0.05324 0.15967 Eigenvalues --- 0.16000 0.16000 0.16000 0.16079 0.16601 Eigenvalues --- 0.28303 0.34631 0.34636 0.34636 0.34636 Eigenvalues --- 0.34642 0.355311000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.86757304D-06 EMin= 1.10893117D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00388866 RMS(Int)= 0.00001219 Iteration 2 RMS(Cart)= 0.00001137 RMS(Int)= 0.00000244 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000244 Iteration 1 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000073 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06263 -0.00001 0.00000 -0.00000 -0.00000 2.06263 R2 2.91523 0.00001 0.00000 0.00007 0.00007 2.91531 R3 2.06290 0.00007 0.00000 -0.00005 -0.00005 2.06286 R4 2.06244 -0.00006 0.00000 0.00003 0.00003 2.06247 R5 2.06263 -0.00001 0.00000 -0.00000 -0.00000 2.06263 R6 2.06290 0.00007 0.00000 -0.00005 -0.00005 2.06286 R7 2.06244 -0.00006 0.00000 0.00003 0.00003 2.06247 A1 1.95078 -0.00001 0.00000 0.00001 0.00000 1.95079 A2 1.86267 0.00028 0.00000 0.00343 0.00343 1.86609 A3 1.87509 -0.00027 0.00000 -0.00344 -0.00345 1.87164 A4 1.94768 0.00019 0.00000 0.00185 0.00185 1.94952 A5 1.95387 -0.00017 0.00000 -0.00180 -0.00180 1.95208 A6 1.86870 -0.00001 0.00000 0.00001 0.00001 1.86871 A7 1.95078 -0.00001 0.00000 0.00001 0.00000 1.95079 A8 1.94767 0.00019 0.00000 0.00185 0.00185 1.94952 A9 1.95388 -0.00017 0.00000 -0.00180 -0.00180 1.95208 A10 1.86267 0.00028 0.00000 0.00343 0.00343 1.86609 A11 1.87509 -0.00027 0.00000 -0.00344 -0.00345 1.87164 A12 1.86870 -0.00001 0.00000 0.00001 0.00001 1.86871 D1 -2.13803 -0.00075 0.00000 0.00000 0.00000 -2.13803 D2 -0.05364 -0.00027 0.00000 0.00563 0.00564 -0.04800 D3 2.04057 -0.00028 0.00000 0.00568 0.00568 2.04626 D4 -0.05364 -0.00027 0.00000 0.00563 0.00564 -0.04801 D5 2.03075 0.00020 0.00000 0.01127 0.01127 2.04202 D6 -2.15822 0.00020 0.00000 0.01132 0.01132 -2.14690 D7 2.04057 -0.00028 0.00000 0.00568 0.00568 2.04626 D8 -2.15822 0.00020 0.00000 0.01132 0.01132 -2.14690 D9 -0.06401 0.00019 0.00000 0.01137 0.01137 -0.05264 Item Value Threshold Converged? Maximum Force 0.000133 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.008865 0.001800 NO RMS Displacement 0.003888 0.001200 NO Predicted change in Energy=-3.931896D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.557086 -0.887817 1.392608 2 6 0 0.000415 0.000569 1.090403 3 6 0 1.432919 -0.000568 1.663023 4 1 0 1.628486 0.887818 2.266254 5 1 0 -0.570478 0.865663 1.432926 6 1 0 -0.000792 0.027528 -0.000677 7 1 0 1.610395 -0.865662 2.304694 8 1 0 2.185901 -0.027529 0.873419 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091497 0.000000 3 C 2.195554 1.542713 0.000000 4 H 2.948367 2.195553 1.091497 0.000000 5 H 1.753995 1.091617 2.194744 2.351674 0.000000 6 H 1.757431 1.091414 2.196409 2.921237 1.755628 7 H 2.351673 2.194743 1.091617 1.753995 2.917820 8 H 2.921238 2.196411 1.091413 1.757430 2.951011 6 7 8 6 H 0.000000 7 H 2.951008 0.000000 8 H 2.355568 1.755626 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.3407674 19.6290906 19.6202664 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0435331003 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.67D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000602 0.000631 0.001507 Rot= 1.000000 -0.000053 -0.000000 0.000132 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8541447153 A.U. after 5 cycles NFock= 5 Conv=0.76D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000155627 -0.000230576 -0.000389357 2 6 -0.000154548 0.000349821 0.000390336 3 6 -0.000157141 -0.000349822 0.000389391 4 1 0.000155552 0.000230577 -0.000389246 5 1 0.000000748 0.000000605 0.000000109 6 1 0.000000335 -0.000000213 -0.000000489 7 1 -0.000000724 -0.000000603 -0.000000324 8 1 0.000000151 0.000000211 -0.000000420 ------------------------------------------------------------------- Cartesian Forces: Max 0.000390336 RMS 0.000209680 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000378283 RMS 0.000111247 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 476 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.93D-06 DEPred=-3.93D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.65D-02 DXNew= 5.0454D-01 7.9430D-02 Trust test= 1.00D+00 RLast= 2.65D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01109 0.05275 0.05289 0.05305 0.15966 Eigenvalues --- 0.16000 0.16000 0.16000 0.16079 0.16603 Eigenvalues --- 0.28304 0.34631 0.34636 0.34636 0.34636 Eigenvalues --- 0.34643 0.355321000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.10886347D-02 Quartic linear search produced a step of 0.00069. Iteration 1 RMS(Cart)= 0.00000585 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06263 0.00000 -0.00000 0.00000 0.00000 2.06263 R2 2.91531 -0.00000 0.00000 -0.00001 -0.00001 2.91530 R3 2.06286 0.00000 -0.00000 0.00000 0.00000 2.06286 R4 2.06247 0.00000 0.00000 0.00000 0.00000 2.06247 R5 2.06263 0.00000 -0.00000 0.00000 0.00000 2.06263 R6 2.06286 0.00000 -0.00000 0.00000 0.00000 2.06286 R7 2.06247 0.00000 0.00000 0.00000 0.00000 2.06247 A1 1.95079 -0.00000 0.00000 0.00000 0.00000 1.95079 A2 1.86609 0.00013 0.00000 0.00001 0.00001 1.86610 A3 1.87164 -0.00012 -0.00000 0.00000 -0.00000 1.87164 A4 1.94952 0.00007 0.00000 -0.00001 -0.00001 1.94951 A5 1.95208 -0.00007 -0.00000 -0.00000 -0.00000 1.95207 A6 1.86871 0.00000 0.00000 0.00000 0.00000 1.86871 A7 1.95079 -0.00000 0.00000 0.00000 0.00000 1.95079 A8 1.94952 0.00007 0.00000 -0.00001 -0.00001 1.94951 A9 1.95208 -0.00007 -0.00000 -0.00000 -0.00000 1.95208 A10 1.86609 0.00013 0.00000 0.00001 0.00001 1.86610 A11 1.87164 -0.00012 -0.00000 0.00000 -0.00000 1.87164 A12 1.86871 0.00000 0.00000 0.00000 0.00000 1.86871 D1 -2.13803 -0.00038 0.00000 0.00000 0.00000 -2.13803 D2 -0.04800 -0.00017 0.00000 0.00000 0.00001 -0.04800 D3 2.04626 -0.00017 0.00000 -0.00000 0.00000 2.04626 D4 -0.04801 -0.00017 0.00000 0.00000 0.00001 -0.04800 D5 2.04202 0.00004 0.00001 0.00001 0.00001 2.04203 D6 -2.14690 0.00004 0.00001 0.00000 0.00001 -2.14690 D7 2.04626 -0.00017 0.00000 -0.00000 0.00000 2.04626 D8 -2.14690 0.00004 0.00001 0.00000 0.00001 -2.14689 D9 -0.05264 0.00004 0.00001 -0.00000 0.00000 -0.05264 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000015 0.001800 YES RMS Displacement 0.000006 0.001200 YES Predicted change in Energy=-1.083808D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0915 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5427 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0916 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0914 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0915 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0916 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0914 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.7718 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.9192 -DE/DX = 0.0001 ! ! A3 A(1,2,6) 107.2371 -DE/DX = -0.0001 ! ! A4 A(3,2,5) 111.6993 -DE/DX = 0.0001 ! ! A5 A(3,2,6) 111.8457 -DE/DX = -0.0001 ! ! A6 A(5,2,6) 107.0692 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.7718 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.6993 -DE/DX = 0.0001 ! ! A9 A(2,3,8) 111.8459 -DE/DX = -0.0001 ! ! A10 A(4,3,7) 106.9193 -DE/DX = 0.0001 ! ! A11 A(4,3,8) 107.2371 -DE/DX = -0.0001 ! ! A12 A(7,3,8) 107.069 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -122.5002 -DE/DX = -0.0004 ! ! D2 D(1,2,3,7) -2.7504 -DE/DX = -0.0002 ! ! D3 D(1,2,3,8) 117.2418 -DE/DX = -0.0002 ! ! D4 D(5,2,3,4) -2.7505 -DE/DX = -0.0002 ! ! D5 D(5,2,3,7) 116.9992 -DE/DX = 0.0 ! ! D6 D(5,2,3,8) -123.0085 -DE/DX = 0.0 ! ! D7 D(6,2,3,4) 117.2419 -DE/DX = -0.0002 ! ! D8 D(6,2,3,7) -123.0084 -DE/DX = 0.0 ! ! D9 D(6,2,3,8) -3.0161 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00081992 RMS(Int)= 0.00126400 Iteration 2 RMS(Cart)= 0.00000114 RMS(Int)= 0.00126400 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126400 Iteration 1 RMS(Cart)= 0.00048108 RMS(Int)= 0.00074184 Iteration 2 RMS(Cart)= 0.00028237 RMS(Int)= 0.00082688 Iteration 3 RMS(Cart)= 0.00016575 RMS(Int)= 0.00094146 Iteration 4 RMS(Cart)= 0.00009729 RMS(Int)= 0.00102377 Iteration 5 RMS(Cart)= 0.00005711 RMS(Int)= 0.00107603 Iteration 6 RMS(Cart)= 0.00003353 RMS(Int)= 0.00110785 Iteration 7 RMS(Cart)= 0.00001968 RMS(Int)= 0.00112689 Iteration 8 RMS(Cart)= 0.00001155 RMS(Int)= 0.00113819 Iteration 9 RMS(Cart)= 0.00000678 RMS(Int)= 0.00114486 Iteration 10 RMS(Cart)= 0.00000398 RMS(Int)= 0.00114879 Iteration 11 RMS(Cart)= 0.00000234 RMS(Int)= 0.00115110 Iteration 12 RMS(Cart)= 0.00000137 RMS(Int)= 0.00115245 Iteration 13 RMS(Cart)= 0.00000081 RMS(Int)= 0.00115325 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.557427 -0.886565 1.395241 2 6 0 0.000899 -0.000011 1.089197 3 6 0 1.433400 0.000012 1.661816 4 1 0 1.626919 0.886566 2.268396 5 1 0 -0.569372 0.865103 1.432705 6 1 0 -0.002032 0.027055 -0.001878 7 1 0 1.609746 -0.865102 2.303771 8 1 0 2.187628 -0.027056 0.873404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091498 0.000000 3 C 2.195557 1.542709 0.000000 4 H 2.945804 2.195557 1.091498 0.000000 5 H 1.752109 1.091618 2.193620 2.350007 0.000000 6 H 1.759291 1.091414 2.197515 2.923420 1.755628 7 H 2.350006 2.193619 1.091617 1.752109 2.915634 8 H 2.923422 2.197517 1.091414 1.759291 2.951239 6 7 8 6 H 0.000000 7 H 2.951236 0.000000 8 H 2.358740 1.755625 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.3410267 19.6341045 19.6154213 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0435976843 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.67D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000507 -0.000537 -0.001267 Rot= 1.000000 0.000045 0.000000 -0.000112 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8541335856 A.U. after 6 cycles NFock= 6 Conv=0.31D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000271021 -0.000387723 -0.000654899 2 6 -0.000294163 0.000680521 0.000728943 3 6 -0.000289386 -0.000680522 0.000730948 4 1 0.000254997 0.000387720 -0.000661210 5 1 0.000005112 0.000148036 -0.000136452 6 1 0.000013140 -0.000166722 0.000060208 7 1 0.000090241 -0.000148029 -0.000102269 8 1 -0.000050962 0.000166721 0.000034732 ------------------------------------------------------------------- Cartesian Forces: Max 0.000730948 RMS 0.000387923 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000675612 RMS 0.000208459 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 477 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01109 0.05258 0.05290 0.05321 0.15967 Eigenvalues --- 0.16000 0.16000 0.16000 0.16079 0.16603 Eigenvalues --- 0.28304 0.34631 0.34636 0.34636 0.34636 Eigenvalues --- 0.34643 0.355321000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.87710116D-06 EMin= 1.10874551D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00388993 RMS(Int)= 0.00001220 Iteration 2 RMS(Cart)= 0.00001138 RMS(Int)= 0.00000244 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000244 Iteration 1 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000073 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06263 -0.00001 0.00000 -0.00000 -0.00000 2.06263 R2 2.91530 0.00001 0.00000 0.00006 0.00006 2.91536 R3 2.06286 0.00007 0.00000 -0.00005 -0.00005 2.06281 R4 2.06247 -0.00006 0.00000 0.00003 0.00003 2.06250 R5 2.06263 -0.00001 0.00000 -0.00000 -0.00000 2.06263 R6 2.06286 0.00007 0.00000 -0.00005 -0.00005 2.06281 R7 2.06247 -0.00006 0.00000 0.00003 0.00003 2.06250 A1 1.95079 -0.00001 0.00000 0.00001 0.00000 1.95080 A2 1.86319 0.00025 0.00000 0.00343 0.00343 1.86662 A3 1.87452 -0.00024 0.00000 -0.00344 -0.00345 1.87107 A4 1.94795 0.00017 0.00000 0.00184 0.00184 1.94979 A5 1.95364 -0.00016 0.00000 -0.00180 -0.00180 1.95183 A6 1.86871 -0.00001 0.00000 0.00001 0.00001 1.86872 A7 1.95079 -0.00001 0.00000 0.00001 0.00000 1.95080 A8 1.94795 0.00017 0.00000 0.00184 0.00184 1.94979 A9 1.95364 -0.00016 0.00000 -0.00180 -0.00180 1.95184 A10 1.86319 0.00025 0.00000 0.00343 0.00343 1.86662 A11 1.87451 -0.00024 0.00000 -0.00344 -0.00345 1.87107 A12 1.86870 -0.00001 0.00000 0.00001 0.00001 1.86872 D1 -2.12931 -0.00068 0.00000 0.00000 0.00000 -2.12930 D2 -0.04405 -0.00024 0.00000 0.00564 0.00564 -0.03841 D3 2.05019 -0.00024 0.00000 0.00569 0.00569 2.05588 D4 -0.04405 -0.00024 0.00000 0.00564 0.00564 -0.03841 D5 2.04120 0.00020 0.00000 0.01128 0.01128 2.05248 D6 -2.14774 0.00019 0.00000 0.01133 0.01133 -2.13641 D7 2.05020 -0.00024 0.00000 0.00569 0.00569 2.05588 D8 -2.14773 0.00019 0.00000 0.01133 0.01132 -2.13641 D9 -0.05349 0.00019 0.00000 0.01138 0.01137 -0.04212 Item Value Threshold Converged? Maximum Force 0.000133 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.008864 0.001800 NO RMS Displacement 0.003890 0.001200 NO Predicted change in Energy=-3.937039D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.558748 -0.885515 1.396373 2 6 0 0.000313 0.000676 1.090623 3 6 0 1.432842 -0.000675 1.663253 4 1 0 1.627095 0.885516 2.270127 5 1 0 -0.569007 0.868474 1.428822 6 1 0 -0.000583 0.022364 -0.000591 7 1 0 1.612158 -0.868473 2.300707 8 1 0 2.185691 -0.022365 0.873337 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091497 0.000000 3 C 2.195586 1.542740 0.000000 4 H 2.945828 2.195585 1.091497 0.000000 5 H 1.754319 1.091594 2.194943 2.351796 0.000000 6 H 1.757073 1.091430 2.196273 2.924129 1.755628 7 H 2.351796 2.194942 1.091593 1.754319 2.921412 8 H 2.924130 2.196275 1.091430 1.757072 2.947968 6 7 8 6 H 0.000000 7 H 2.947965 0.000000 8 H 2.354898 1.755626 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.3418974 19.6276053 19.6204875 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0432206367 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.67D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000601 0.000636 0.001503 Rot= 1.000000 -0.000053 -0.000000 0.000133 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8541375228 A.U. after 5 cycles NFock= 5 Conv=0.77D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000124304 -0.000186260 -0.000311248 2 6 -0.000123177 0.000282137 0.000312264 3 6 -0.000126052 -0.000282137 0.000311207 4 1 0.000124403 0.000186260 -0.000311068 5 1 0.000000737 0.000000616 0.000000079 6 1 0.000000307 -0.000000148 -0.000000492 7 1 -0.000000694 -0.000000615 -0.000000339 8 1 0.000000173 0.000000147 -0.000000404 ------------------------------------------------------------------- Cartesian Forces: Max 0.000312264 RMS 0.000168149 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000303067 RMS 0.000089128 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 477 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.94D-06 DEPred=-3.94D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.65D-02 DXNew= 5.0454D-01 7.9481D-02 Trust test= 1.00D+00 RLast= 2.65D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01109 0.05278 0.05289 0.05301 0.15966 Eigenvalues --- 0.16000 0.16000 0.16000 0.16080 0.16605 Eigenvalues --- 0.28304 0.34630 0.34636 0.34636 0.34636 Eigenvalues --- 0.34643 0.355341000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.10877142D-02 Quartic linear search produced a step of 0.00065. Iteration 1 RMS(Cart)= 0.00000566 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06263 0.00000 -0.00000 0.00000 0.00000 2.06263 R2 2.91536 -0.00000 0.00000 -0.00001 -0.00001 2.91535 R3 2.06281 0.00000 -0.00000 0.00000 0.00000 2.06281 R4 2.06250 0.00000 0.00000 0.00000 0.00000 2.06251 R5 2.06263 0.00000 -0.00000 0.00000 0.00000 2.06263 R6 2.06281 0.00000 -0.00000 0.00000 0.00000 2.06281 R7 2.06250 0.00000 0.00000 0.00000 0.00000 2.06250 A1 1.95080 -0.00000 0.00000 0.00000 0.00000 1.95080 A2 1.86662 0.00010 0.00000 0.00001 0.00001 1.86663 A3 1.87107 -0.00010 -0.00000 0.00000 -0.00000 1.87107 A4 1.94979 0.00005 0.00000 -0.00001 -0.00001 1.94978 A5 1.95183 -0.00005 -0.00000 -0.00000 -0.00000 1.95183 A6 1.86872 0.00000 0.00000 0.00000 0.00000 1.86872 A7 1.95080 -0.00000 0.00000 0.00000 0.00000 1.95080 A8 1.94979 0.00005 0.00000 -0.00001 -0.00001 1.94978 A9 1.95184 -0.00005 -0.00000 -0.00000 -0.00000 1.95183 A10 1.86662 0.00010 0.00000 0.00001 0.00001 1.86663 A11 1.87107 -0.00010 -0.00000 0.00000 -0.00000 1.87107 A12 1.86872 0.00000 0.00000 0.00000 0.00000 1.86872 D1 -2.12930 -0.00030 0.00000 0.00000 0.00000 -2.12930 D2 -0.03841 -0.00014 0.00000 0.00000 0.00001 -0.03840 D3 2.05588 -0.00014 0.00000 -0.00000 0.00000 2.05588 D4 -0.03841 -0.00014 0.00000 0.00000 0.00001 -0.03840 D5 2.05248 0.00003 0.00001 0.00001 0.00001 2.05250 D6 -2.13641 0.00003 0.00001 0.00000 0.00001 -2.13640 D7 2.05588 -0.00014 0.00000 -0.00000 0.00000 2.05588 D8 -2.13641 0.00003 0.00001 0.00000 0.00001 -2.13640 D9 -0.04212 0.00003 0.00001 -0.00000 0.00000 -0.04211 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000014 0.001800 YES RMS Displacement 0.000006 0.001200 YES Predicted change in Energy=-8.620032D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0915 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5427 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0916 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0914 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0915 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0916 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0914 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.7724 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.9494 -DE/DX = 0.0001 ! ! A3 A(1,2,6) 107.2042 -DE/DX = -0.0001 ! ! A4 A(3,2,5) 111.7148 -DE/DX = 0.0001 ! ! A5 A(3,2,6) 111.8318 -DE/DX = -0.0001 ! ! A6 A(5,2,6) 107.0697 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.7724 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.7148 -DE/DX = 0.0001 ! ! A9 A(2,3,8) 111.8319 -DE/DX = -0.0001 ! ! A10 A(4,3,7) 106.9495 -DE/DX = 0.0001 ! ! A11 A(4,3,8) 107.2042 -DE/DX = -0.0001 ! ! A12 A(7,3,8) 107.0696 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -122.0002 -DE/DX = -0.0003 ! ! D2 D(1,2,3,7) -2.2007 -DE/DX = -0.0001 ! ! D3 D(1,2,3,8) 117.7933 -DE/DX = -0.0001 ! ! D4 D(5,2,3,4) -2.2008 -DE/DX = -0.0001 ! ! D5 D(5,2,3,7) 117.5986 -DE/DX = 0.0 ! ! D6 D(5,2,3,8) -122.4073 -DE/DX = 0.0 ! ! D7 D(6,2,3,4) 117.7934 -DE/DX = -0.0001 ! ! D8 D(6,2,3,7) -122.4072 -DE/DX = 0.0 ! ! D9 D(6,2,3,8) -2.4132 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00081928 RMS(Int)= 0.00126400 Iteration 2 RMS(Cart)= 0.00000114 RMS(Int)= 0.00126400 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126400 Iteration 1 RMS(Cart)= 0.00048070 RMS(Int)= 0.00074184 Iteration 2 RMS(Cart)= 0.00028215 RMS(Int)= 0.00082688 Iteration 3 RMS(Cart)= 0.00016561 RMS(Int)= 0.00094145 Iteration 4 RMS(Cart)= 0.00009722 RMS(Int)= 0.00102377 Iteration 5 RMS(Cart)= 0.00005707 RMS(Int)= 0.00107602 Iteration 6 RMS(Cart)= 0.00003350 RMS(Int)= 0.00110785 Iteration 7 RMS(Cart)= 0.00001967 RMS(Int)= 0.00112689 Iteration 8 RMS(Cart)= 0.00001154 RMS(Int)= 0.00113818 Iteration 9 RMS(Cart)= 0.00000678 RMS(Int)= 0.00114485 Iteration 10 RMS(Cart)= 0.00000398 RMS(Int)= 0.00114878 Iteration 11 RMS(Cart)= 0.00000234 RMS(Int)= 0.00115109 Iteration 12 RMS(Cart)= 0.00000137 RMS(Int)= 0.00115245 Iteration 13 RMS(Cart)= 0.00000080 RMS(Int)= 0.00115325 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.559083 -0.884253 1.399002 2 6 0 0.000795 0.000091 1.089419 3 6 0 1.433322 -0.000090 1.662048 4 1 0 1.625526 0.884254 2.272262 5 1 0 -0.567908 0.867909 1.428600 6 1 0 -0.001820 0.021888 -0.001791 7 1 0 1.611516 -0.867909 2.299789 8 1 0 2.187414 -0.021889 0.873321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091498 0.000000 3 C 2.195590 1.542737 0.000000 4 H 2.943249 2.195589 1.091498 0.000000 5 H 1.752435 1.091594 2.193819 2.350146 0.000000 6 H 1.758935 1.091431 2.197379 2.926303 1.755627 7 H 2.350145 2.193818 1.091593 1.752435 2.919234 8 H 2.926304 2.197381 1.091431 1.758934 2.948199 6 7 8 6 H 0.000000 7 H 2.948196 0.000000 8 H 2.358068 1.755625 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.3421070 19.6326447 19.6156143 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0432808513 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.67D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000505 -0.000542 -0.001264 Rot= 1.000000 0.000045 0.000000 -0.000113 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8541279807 A.U. after 6 cycles NFock= 6 Conv=0.32D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000239923 -0.000344438 -0.000576044 2 6 -0.000262061 0.000616398 0.000650332 3 6 -0.000258455 -0.000616399 0.000651866 4 1 0.000223169 0.000344432 -0.000582645 5 1 0.000005165 0.000147371 -0.000137181 6 1 0.000013079 -0.000166547 0.000061092 7 1 0.000090708 -0.000147364 -0.000102834 8 1 -0.000051526 0.000166546 0.000035413 ------------------------------------------------------------------- Cartesian Forces: Max 0.000651866 RMS 0.000347823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000600518 RMS 0.000187557 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 478 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01109 0.05261 0.05289 0.05318 0.15967 Eigenvalues --- 0.16000 0.16000 0.16000 0.16080 0.16605 Eigenvalues --- 0.28304 0.34630 0.34636 0.34636 0.34636 Eigenvalues --- 0.34643 0.355341000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.88522891D-06 EMin= 1.10865855D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00389069 RMS(Int)= 0.00001221 Iteration 2 RMS(Cart)= 0.00001139 RMS(Int)= 0.00000245 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000245 Iteration 1 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000072 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06263 -0.00001 0.00000 -0.00000 -0.00000 2.06263 R2 2.91535 0.00000 0.00000 0.00005 0.00005 2.91540 R3 2.06281 0.00007 0.00000 -0.00004 -0.00004 2.06277 R4 2.06251 -0.00006 0.00000 0.00003 0.00003 2.06254 R5 2.06263 -0.00001 0.00000 -0.00000 -0.00000 2.06263 R6 2.06281 0.00007 0.00000 -0.00004 -0.00004 2.06277 R7 2.06250 -0.00006 0.00000 0.00003 0.00003 2.06254 A1 1.95080 -0.00001 0.00000 0.00001 0.00000 1.95081 A2 1.86372 0.00023 0.00000 0.00344 0.00343 1.86715 A3 1.87394 -0.00022 0.00000 -0.00345 -0.00345 1.87049 A4 1.94822 0.00016 0.00000 0.00184 0.00184 1.95006 A5 1.95339 -0.00015 0.00000 -0.00180 -0.00181 1.95159 A6 1.86872 -0.00001 0.00000 0.00001 0.00001 1.86873 A7 1.95080 -0.00001 0.00000 0.00000 -0.00000 1.95080 A8 1.94822 0.00016 0.00000 0.00184 0.00184 1.95006 A9 1.95339 -0.00015 0.00000 -0.00180 -0.00181 1.95159 A10 1.86372 0.00023 0.00000 0.00344 0.00343 1.86715 A11 1.87394 -0.00022 0.00000 -0.00345 -0.00345 1.87049 A12 1.86871 -0.00001 0.00000 0.00001 0.00001 1.86873 D1 -2.12058 -0.00060 0.00000 0.00000 0.00000 -2.12058 D2 -0.03446 -0.00021 0.00000 0.00564 0.00564 -0.02881 D3 2.05982 -0.00021 0.00000 0.00569 0.00569 2.06551 D4 -0.03446 -0.00021 0.00000 0.00564 0.00564 -0.02881 D5 2.05167 0.00019 0.00000 0.01128 0.01129 2.06295 D6 -2.13724 0.00019 0.00000 0.01133 0.01133 -2.12591 D7 2.05982 -0.00021 0.00000 0.00569 0.00569 2.06551 D8 -2.13724 0.00019 0.00000 0.01133 0.01133 -2.12591 D9 -0.04297 0.00018 0.00000 0.01138 0.01138 -0.03159 Item Value Threshold Converged? Maximum Force 0.000133 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.008862 0.001800 NO RMS Displacement 0.003890 0.001200 NO Predicted change in Energy=-3.941483D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.560403 -0.883195 1.400131 2 6 0 0.000213 0.000784 1.090843 3 6 0 1.432762 -0.000783 1.663481 4 1 0 1.625703 0.883196 2.273990 5 1 0 -0.567522 0.871265 1.424707 6 1 0 -0.000379 0.017199 -0.000481 7 1 0 1.613919 -0.871264 2.296702 8 1 0 2.185467 -0.017200 0.873277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091498 0.000000 3 C 2.195612 1.542762 0.000000 4 H 2.943268 2.195611 1.091497 0.000000 5 H 1.754647 1.091570 2.195135 2.351948 0.000000 6 H 1.756715 1.091447 2.196130 2.926997 1.755631 7 H 2.351948 2.195133 1.091570 1.754647 2.924973 8 H 2.926999 2.196131 1.091447 1.756714 2.944892 6 7 8 6 H 0.000000 7 H 2.944889 0.000000 8 H 2.354264 1.755629 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.3427721 19.6262449 19.6208633 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0429770585 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.67D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000599 0.000642 0.001500 Rot= 1.000000 -0.000054 -0.000000 0.000134 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8541319220 A.U. after 5 cycles NFock= 5 Conv=0.79D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000093027 -0.000141044 -0.000233223 2 6 -0.000091862 0.000213085 0.000234274 3 6 -0.000094980 -0.000213085 0.000233120 4 1 0.000093277 0.000141044 -0.000232983 5 1 0.000000727 0.000000628 0.000000049 6 1 0.000000278 -0.000000082 -0.000000494 7 1 -0.000000664 -0.000000627 -0.000000354 8 1 0.000000196 0.000000081 -0.000000388 ------------------------------------------------------------------- Cartesian Forces: Max 0.000234274 RMS 0.000126379 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000227579 RMS 0.000066929 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 478 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.94D-06 DEPred=-3.94D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.65D-02 DXNew= 5.0454D-01 7.9522D-02 Trust test= 1.00D+00 RLast= 2.65D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01109 0.05281 0.05289 0.05298 0.15965 Eigenvalues --- 0.16000 0.16000 0.16000 0.16081 0.16607 Eigenvalues --- 0.28304 0.34630 0.34636 0.34636 0.34636 Eigenvalues --- 0.34643 0.355361000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.10877874D-02 Quartic linear search produced a step of 0.00061. Iteration 1 RMS(Cart)= 0.00000549 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06263 0.00000 -0.00000 0.00000 0.00000 2.06263 R2 2.91540 -0.00000 0.00000 -0.00001 -0.00001 2.91539 R3 2.06277 0.00000 -0.00000 0.00000 0.00000 2.06277 R4 2.06254 0.00000 0.00000 0.00000 0.00000 2.06254 R5 2.06263 0.00000 -0.00000 0.00000 0.00000 2.06263 R6 2.06277 0.00000 -0.00000 0.00000 0.00000 2.06277 R7 2.06254 0.00000 0.00000 0.00000 0.00000 2.06254 A1 1.95081 0.00000 0.00000 0.00000 0.00000 1.95081 A2 1.86715 0.00008 0.00000 0.00001 0.00001 1.86716 A3 1.87049 -0.00008 -0.00000 0.00000 -0.00000 1.87049 A4 1.95006 0.00004 0.00000 -0.00001 -0.00001 1.95005 A5 1.95159 -0.00004 -0.00000 -0.00000 -0.00000 1.95158 A6 1.86873 0.00000 0.00000 0.00000 0.00000 1.86873 A7 1.95080 0.00000 -0.00000 0.00000 0.00000 1.95081 A8 1.95006 0.00004 0.00000 -0.00001 -0.00001 1.95005 A9 1.95159 -0.00004 -0.00000 -0.00000 -0.00000 1.95159 A10 1.86715 0.00008 0.00000 0.00001 0.00001 1.86716 A11 1.87049 -0.00008 -0.00000 0.00000 -0.00000 1.87049 A12 1.86873 0.00000 0.00000 0.00000 0.00000 1.86873 D1 -2.12058 -0.00023 0.00000 0.00000 0.00000 -2.12058 D2 -0.02881 -0.00010 0.00000 0.00000 0.00001 -0.02880 D3 2.06551 -0.00010 0.00000 -0.00000 0.00000 2.06551 D4 -0.02881 -0.00010 0.00000 0.00000 0.00001 -0.02881 D5 2.06295 0.00002 0.00001 0.00001 0.00001 2.06297 D6 -2.12591 0.00002 0.00001 0.00000 0.00001 -2.12591 D7 2.06551 -0.00010 0.00000 -0.00000 0.00000 2.06551 D8 -2.12591 0.00002 0.00001 0.00000 0.00001 -2.12590 D9 -0.03159 0.00002 0.00001 -0.00001 0.00000 -0.03159 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000014 0.001800 YES RMS Displacement 0.000006 0.001200 YES Predicted change in Energy=-6.393709D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0915 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5428 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0916 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0914 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0915 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0916 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0914 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.7729 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.9799 -DE/DX = 0.0001 ! ! A3 A(1,2,6) 107.1714 -DE/DX = -0.0001 ! ! A4 A(3,2,5) 111.7301 -DE/DX = 0.0 ! ! A5 A(3,2,6) 111.8177 -DE/DX = 0.0 ! ! A6 A(5,2,6) 107.0704 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.7729 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.7301 -DE/DX = 0.0 ! ! A9 A(2,3,8) 111.8178 -DE/DX = 0.0 ! ! A10 A(4,3,7) 106.98 -DE/DX = 0.0001 ! ! A11 A(4,3,8) 107.1713 -DE/DX = -0.0001 ! ! A12 A(7,3,8) 107.0702 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -121.5002 -DE/DX = -0.0002 ! ! D2 D(1,2,3,7) -1.6508 -DE/DX = -0.0001 ! ! D3 D(1,2,3,8) 118.3449 -DE/DX = -0.0001 ! ! D4 D(5,2,3,4) -1.6509 -DE/DX = -0.0001 ! ! D5 D(5,2,3,7) 118.1984 -DE/DX = 0.0 ! ! D6 D(5,2,3,8) -121.8058 -DE/DX = 0.0 ! ! D7 D(6,2,3,4) 118.3449 -DE/DX = -0.0001 ! ! D8 D(6,2,3,7) -121.8057 -DE/DX = 0.0 ! ! D9 D(6,2,3,8) -1.81 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00081862 RMS(Int)= 0.00126400 Iteration 2 RMS(Cart)= 0.00000115 RMS(Int)= 0.00126400 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126400 Iteration 1 RMS(Cart)= 0.00048032 RMS(Int)= 0.00074183 Iteration 2 RMS(Cart)= 0.00028192 RMS(Int)= 0.00082688 Iteration 3 RMS(Cart)= 0.00016548 RMS(Int)= 0.00094145 Iteration 4 RMS(Cart)= 0.00009714 RMS(Int)= 0.00102377 Iteration 5 RMS(Cart)= 0.00005702 RMS(Int)= 0.00107602 Iteration 6 RMS(Cart)= 0.00003347 RMS(Int)= 0.00110785 Iteration 7 RMS(Cart)= 0.00001965 RMS(Int)= 0.00112689 Iteration 8 RMS(Cart)= 0.00001153 RMS(Int)= 0.00113818 Iteration 9 RMS(Cart)= 0.00000677 RMS(Int)= 0.00114485 Iteration 10 RMS(Cart)= 0.00000397 RMS(Int)= 0.00114878 Iteration 11 RMS(Cart)= 0.00000233 RMS(Int)= 0.00115109 Iteration 12 RMS(Cart)= 0.00000137 RMS(Int)= 0.00115245 Iteration 13 RMS(Cart)= 0.00000080 RMS(Int)= 0.00115324 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.560732 -0.881924 1.402755 2 6 0 0.000695 0.000194 1.089643 3 6 0 1.433241 -0.000193 1.662280 4 1 0 1.624132 0.881925 2.276118 5 1 0 -0.566432 0.870697 1.424484 6 1 0 -0.001613 0.016719 -0.001678 7 1 0 1.613283 -0.870696 2.295789 8 1 0 2.187187 -0.016719 0.873261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091499 0.000000 3 C 2.195616 1.542758 0.000000 4 H 2.940673 2.195615 1.091499 0.000000 5 H 1.752765 1.091571 2.194011 2.350314 0.000000 6 H 1.758580 1.091448 2.197236 2.929161 1.755630 7 H 2.350314 2.194010 1.091570 1.752765 2.922803 8 H 2.929163 2.197238 1.091448 1.758579 2.945126 6 7 8 6 H 0.000000 7 H 2.945123 0.000000 8 H 2.357431 1.755628 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.3429324 19.6313094 19.6159621 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0430328532 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.67D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000504 -0.000546 -0.001261 Rot= 1.000000 0.000046 0.000000 -0.000114 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8541239733 A.U. after 6 cycles NFock= 6 Conv=0.32D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000208873 -0.000300255 -0.000497275 2 6 -0.000230004 0.000550909 0.000571790 3 6 -0.000227540 -0.000550908 0.000572866 4 1 0.000191365 0.000300248 -0.000504174 5 1 0.000005215 0.000146699 -0.000137896 6 1 0.000013014 -0.000166361 0.000061979 7 1 0.000091167 -0.000146692 -0.000103387 8 1 -0.000052090 0.000166361 0.000036098 ------------------------------------------------------------------- Cartesian Forces: Max 0.000572866 RMS 0.000307766 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000525154 RMS 0.000166886 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 479 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01109 0.05264 0.05289 0.05315 0.15967 Eigenvalues --- 0.16000 0.16000 0.16000 0.16081 0.16607 Eigenvalues --- 0.28304 0.34630 0.34636 0.34636 0.34636 Eigenvalues --- 0.34643 0.355361000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.89194206D-06 EMin= 1.10867104D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00389093 RMS(Int)= 0.00001221 Iteration 2 RMS(Cart)= 0.00001140 RMS(Int)= 0.00000245 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000245 Iteration 1 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000072 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06263 -0.00001 0.00000 -0.00000 -0.00000 2.06263 R2 2.91539 0.00000 0.00000 0.00004 0.00004 2.91543 R3 2.06277 0.00007 0.00000 -0.00004 -0.00004 2.06273 R4 2.06254 -0.00006 0.00000 0.00003 0.00003 2.06257 R5 2.06263 -0.00001 0.00000 -0.00000 -0.00000 2.06263 R6 2.06277 0.00007 0.00000 -0.00004 -0.00004 2.06272 R7 2.06254 -0.00006 0.00000 0.00003 0.00003 2.06257 A1 1.95081 -0.00001 0.00000 0.00000 -0.00000 1.95081 A2 1.86425 0.00020 0.00000 0.00344 0.00343 1.86769 A3 1.87337 -0.00019 0.00000 -0.00345 -0.00345 1.86992 A4 1.94849 0.00015 0.00000 0.00184 0.00183 1.95032 A5 1.95315 -0.00014 0.00000 -0.00181 -0.00181 1.95134 A6 1.86873 -0.00001 0.00000 0.00002 0.00002 1.86875 A7 1.95081 -0.00001 0.00000 0.00000 -0.00000 1.95081 A8 1.94849 0.00015 0.00000 0.00184 0.00183 1.95032 A9 1.95315 -0.00014 0.00000 -0.00181 -0.00181 1.95134 A10 1.86426 0.00020 0.00000 0.00344 0.00343 1.86769 A11 1.87337 -0.00019 0.00000 -0.00345 -0.00345 1.86992 A12 1.86873 -0.00001 0.00000 0.00002 0.00002 1.86874 D1 -2.11185 -0.00053 0.00000 0.00000 0.00000 -2.11185 D2 -0.02486 -0.00017 0.00000 0.00564 0.00565 -0.01921 D3 2.06945 -0.00018 0.00000 0.00569 0.00569 2.07514 D4 -0.02486 -0.00017 0.00000 0.00564 0.00565 -0.01921 D5 2.06213 0.00018 0.00000 0.01129 0.01129 2.07342 D6 -2.12675 0.00018 0.00000 0.01134 0.01134 -2.11541 D7 2.06945 -0.00018 0.00000 0.00569 0.00569 2.07514 D8 -2.12674 0.00018 0.00000 0.01134 0.01133 -2.11541 D9 -0.03244 0.00017 0.00000 0.01138 0.01138 -0.02106 Item Value Threshold Converged? Maximum Force 0.000133 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.008857 0.001800 NO RMS Displacement 0.003891 0.001200 NO Predicted change in Energy=-3.945219D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.562050 -0.880858 1.403882 2 6 0 0.000117 0.000892 1.091064 3 6 0 1.432680 -0.000892 1.663708 4 1 0 1.624311 0.880859 2.277843 5 1 0 -0.566023 0.874036 1.420581 6 1 0 -0.000180 0.012032 -0.000344 7 1 0 1.615678 -0.874036 2.292680 8 1 0 2.185229 -0.012032 0.873239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091499 0.000000 3 C 2.195632 1.542777 0.000000 4 H 2.940686 2.195631 1.091499 0.000000 5 H 1.754978 1.091547 2.195318 2.352128 0.000000 6 H 1.756360 1.091465 2.195979 2.929841 1.755636 7 H 2.352128 2.195317 1.091547 1.754979 2.928503 8 H 2.929844 2.195981 1.091465 1.756358 2.941783 6 7 8 6 H 0.000000 7 H 2.941780 0.000000 8 H 2.353666 1.755634 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.3433908 19.6250108 19.6213932 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0428026608 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.67D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000598 0.000647 0.001496 Rot= 1.000000 -0.000054 -0.000000 0.000135 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8541279181 A.U. after 5 cycles NFock= 5 Conv=0.82D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000061829 -0.000094972 -0.000155361 2 6 -0.000060634 0.000142729 0.000156442 3 6 -0.000063953 -0.000142729 0.000155207 4 1 0.000062206 0.000094972 -0.000155070 5 1 0.000000717 0.000000640 0.000000018 6 1 0.000000250 -0.000000015 -0.000000497 7 1 -0.000000634 -0.000000638 -0.000000369 8 1 0.000000219 0.000000013 -0.000000371 ------------------------------------------------------------------- Cartesian Forces: Max 0.000156442 RMS 0.000084408 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000151889 RMS 0.000044671 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 479 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.94D-06 DEPred=-3.95D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.65D-02 DXNew= 5.0454D-01 7.9551D-02 Trust test= 1.00D+00 RLast= 2.65D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01109 0.05284 0.05288 0.05295 0.15965 Eigenvalues --- 0.16000 0.16000 0.16000 0.16081 0.16609 Eigenvalues --- 0.28304 0.34630 0.34636 0.34636 0.34636 Eigenvalues --- 0.34643 0.355371000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.10888602D-02 Quartic linear search produced a step of 0.00057. Iteration 1 RMS(Cart)= 0.00000535 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06263 0.00000 -0.00000 0.00000 0.00000 2.06264 R2 2.91543 -0.00000 0.00000 -0.00001 -0.00001 2.91542 R3 2.06273 0.00000 -0.00000 0.00000 0.00000 2.06273 R4 2.06257 0.00000 0.00000 0.00000 0.00000 2.06257 R5 2.06263 0.00000 -0.00000 0.00000 0.00000 2.06263 R6 2.06272 0.00000 -0.00000 0.00000 0.00000 2.06273 R7 2.06257 0.00000 0.00000 0.00000 0.00000 2.06257 A1 1.95081 0.00000 -0.00000 0.00000 0.00000 1.95082 A2 1.86769 0.00005 0.00000 0.00001 0.00001 1.86770 A3 1.86992 -0.00005 -0.00000 0.00000 -0.00000 1.86992 A4 1.95032 0.00003 0.00000 -0.00001 -0.00001 1.95031 A5 1.95134 -0.00003 -0.00000 -0.00000 -0.00000 1.95133 A6 1.86875 0.00000 0.00000 -0.00000 -0.00000 1.86875 A7 1.95081 0.00000 -0.00000 0.00000 0.00000 1.95082 A8 1.95032 0.00003 0.00000 -0.00001 -0.00001 1.95031 A9 1.95134 -0.00003 -0.00000 -0.00000 -0.00000 1.95134 A10 1.86769 0.00005 0.00000 0.00001 0.00001 1.86770 A11 1.86992 -0.00005 -0.00000 0.00000 -0.00000 1.86992 A12 1.86874 0.00000 0.00000 -0.00000 -0.00000 1.86874 D1 -2.11185 -0.00015 0.00000 0.00000 0.00000 -2.11185 D2 -0.01921 -0.00007 0.00000 0.00000 0.00001 -0.01920 D3 2.07514 -0.00007 0.00000 -0.00000 0.00000 2.07514 D4 -0.01921 -0.00007 0.00000 0.00000 0.00001 -0.01921 D5 2.07342 0.00002 0.00001 0.00001 0.00001 2.07344 D6 -2.11541 0.00001 0.00001 0.00000 0.00001 -2.11540 D7 2.07514 -0.00007 0.00000 -0.00000 0.00000 2.07514 D8 -2.11541 0.00001 0.00001 0.00000 0.00001 -2.11540 D9 -0.02106 0.00001 0.00001 -0.00001 0.00000 -0.02106 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000014 0.001800 YES RMS Displacement 0.000005 0.001200 YES Predicted change in Energy=-4.160941D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0915 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5428 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0915 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0915 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0915 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0915 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0915 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.7733 -DE/DX = 0.0 ! ! A2 A(1,2,5) 107.0107 -DE/DX = 0.0001 ! ! A3 A(1,2,6) 107.1386 -DE/DX = -0.0001 ! ! A4 A(3,2,5) 111.7452 -DE/DX = 0.0 ! ! A5 A(3,2,6) 111.8034 -DE/DX = 0.0 ! ! A6 A(5,2,6) 107.0712 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.7733 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.7451 -DE/DX = 0.0 ! ! A9 A(2,3,8) 111.8035 -DE/DX = 0.0 ! ! A10 A(4,3,7) 107.0108 -DE/DX = 0.0001 ! ! A11 A(4,3,8) 107.1385 -DE/DX = -0.0001 ! ! A12 A(7,3,8) 107.0711 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -121.0002 -DE/DX = -0.0002 ! ! D2 D(1,2,3,7) -1.1008 -DE/DX = -0.0001 ! ! D3 D(1,2,3,8) 118.8966 -DE/DX = -0.0001 ! ! D4 D(5,2,3,4) -1.1009 -DE/DX = -0.0001 ! ! D5 D(5,2,3,7) 118.7985 -DE/DX = 0.0 ! ! D6 D(5,2,3,8) -121.2041 -DE/DX = 0.0 ! ! D7 D(6,2,3,4) 118.8966 -DE/DX = -0.0001 ! ! D8 D(6,2,3,7) -121.204 -DE/DX = 0.0 ! ! D9 D(6,2,3,8) -1.2067 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00081797 RMS(Int)= 0.00126400 Iteration 2 RMS(Cart)= 0.00000115 RMS(Int)= 0.00126400 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126400 Iteration 1 RMS(Cart)= 0.00047993 RMS(Int)= 0.00074183 Iteration 2 RMS(Cart)= 0.00028169 RMS(Int)= 0.00082688 Iteration 3 RMS(Cart)= 0.00016535 RMS(Int)= 0.00094145 Iteration 4 RMS(Cart)= 0.00009706 RMS(Int)= 0.00102377 Iteration 5 RMS(Cart)= 0.00005698 RMS(Int)= 0.00107602 Iteration 6 RMS(Cart)= 0.00003345 RMS(Int)= 0.00110784 Iteration 7 RMS(Cart)= 0.00001963 RMS(Int)= 0.00112689 Iteration 8 RMS(Cart)= 0.00001153 RMS(Int)= 0.00113818 Iteration 9 RMS(Cart)= 0.00000677 RMS(Int)= 0.00114485 Iteration 10 RMS(Cart)= 0.00000397 RMS(Int)= 0.00114878 Iteration 11 RMS(Cart)= 0.00000233 RMS(Int)= 0.00115109 Iteration 12 RMS(Cart)= 0.00000137 RMS(Int)= 0.00115245 Iteration 13 RMS(Cart)= 0.00000080 RMS(Int)= 0.00115324 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.562373 -0.879578 1.406501 2 6 0 0.000597 0.000298 1.089866 3 6 0 1.433157 -0.000297 1.662509 4 1 0 1.622739 0.879579 2.279963 5 1 0 -0.564941 0.873464 1.420357 6 1 0 -0.001412 0.011548 -0.001540 7 1 0 1.615048 -0.873463 2.291772 8 1 0 2.186945 -0.011548 0.873222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091501 0.000000 3 C 2.195636 1.542773 0.000000 4 H 2.938075 2.195635 1.091500 0.000000 5 H 1.753098 1.091548 2.194195 2.350512 0.000000 6 H 1.758227 1.091466 2.197086 2.931996 1.755635 7 H 2.350512 2.194194 1.091547 1.753099 2.926341 8 H 2.931998 2.197087 1.091465 1.758225 2.942020 6 7 8 6 H 0.000000 7 H 2.942017 0.000000 8 H 2.356830 1.755633 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.3435020 19.6301001 19.6164643 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0428539893 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.67D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000503 -0.000551 -0.001258 Rot= 1.000000 0.000046 0.000000 -0.000115 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8541215669 A.U. after 6 cycles NFock= 6 Conv=0.32D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000177903 -0.000255216 -0.000418669 2 6 -0.000198024 0.000484115 0.000493393 3 6 -0.000196671 -0.000484113 0.000494023 4 1 0.000159616 0.000255208 -0.000425877 5 1 0.000005261 0.000146021 -0.000138598 6 1 0.000012947 -0.000166166 0.000062867 7 1 0.000091620 -0.000146014 -0.000103927 8 1 -0.000052653 0.000166165 0.000036787 ------------------------------------------------------------------- Cartesian Forces: Max 0.000494023 RMS 0.000267917 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000449589 RMS 0.000146598 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 480 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01109 0.05267 0.05289 0.05312 0.15967 Eigenvalues --- 0.16000 0.16000 0.16000 0.16081 0.16609 Eigenvalues --- 0.28304 0.34630 0.34636 0.34636 0.34636 Eigenvalues --- 0.34643 0.355371000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.89723018D-06 EMin= 1.10878357D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00389066 RMS(Int)= 0.00001221 Iteration 2 RMS(Cart)= 0.00001141 RMS(Int)= 0.00000245 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000245 Iteration 1 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000072 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06264 -0.00001 0.00000 0.00000 0.00000 2.06264 R2 2.91542 0.00000 0.00000 0.00003 0.00003 2.91544 R3 2.06273 0.00007 0.00000 -0.00004 -0.00004 2.06268 R4 2.06257 -0.00006 0.00000 0.00003 0.00003 2.06260 R5 2.06264 -0.00001 0.00000 0.00000 0.00000 2.06264 R6 2.06273 0.00007 0.00000 -0.00004 -0.00004 2.06268 R7 2.06257 -0.00006 0.00000 0.00003 0.00003 2.06260 A1 1.95082 -0.00001 0.00000 0.00000 -0.00000 1.95082 A2 1.86479 0.00018 0.00000 0.00344 0.00344 1.86823 A3 1.87280 -0.00017 0.00000 -0.00345 -0.00345 1.86935 A4 1.94875 0.00013 0.00000 0.00183 0.00183 1.95058 A5 1.95290 -0.00012 0.00000 -0.00181 -0.00181 1.95108 A6 1.86874 -0.00001 0.00000 0.00002 0.00002 1.86876 A7 1.95082 -0.00001 0.00000 0.00000 -0.00000 1.95082 A8 1.94875 0.00013 0.00000 0.00183 0.00183 1.95058 A9 1.95290 -0.00012 0.00000 -0.00181 -0.00181 1.95109 A10 1.86480 0.00018 0.00000 0.00344 0.00344 1.86823 A11 1.87280 -0.00017 0.00000 -0.00345 -0.00345 1.86935 A12 1.86874 -0.00001 0.00000 0.00002 0.00002 1.86876 D1 -2.10313 -0.00045 0.00000 0.00000 0.00000 -2.10312 D2 -0.01526 -0.00014 0.00000 0.00565 0.00565 -0.00961 D3 2.07908 -0.00014 0.00000 0.00569 0.00569 2.08477 D4 -0.01526 -0.00014 0.00000 0.00565 0.00565 -0.00961 D5 2.07260 0.00018 0.00000 0.01129 0.01130 2.08390 D6 -2.11625 0.00017 0.00000 0.01134 0.01134 -2.10491 D7 2.07907 -0.00014 0.00000 0.00569 0.00569 2.08477 D8 -2.11624 0.00017 0.00000 0.01134 0.01134 -2.10491 D9 -0.02191 0.00017 0.00000 0.01138 0.01138 -0.01053 Item Value Threshold Converged? Maximum Force 0.000133 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.008852 0.001800 NO RMS Displacement 0.003890 0.001200 NO Predicted change in Energy=-3.948243D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.563691 -0.878503 1.407624 2 6 0 0.000024 0.001002 1.091285 3 6 0 1.432595 -0.001002 1.663932 4 1 0 1.622920 0.878504 2.281685 5 1 0 -0.564511 0.876787 1.416445 6 1 0 0.000013 0.006864 -0.000183 7 1 0 1.617433 -0.876787 2.288641 8 1 0 2.184978 -0.006864 0.873223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091501 0.000000 3 C 2.195646 1.542786 0.000000 4 H 2.938081 2.195644 1.091500 0.000000 5 H 1.755313 1.091525 2.195494 2.352338 0.000000 6 H 1.756006 1.091483 2.195821 2.932661 1.755645 7 H 2.352338 2.195493 1.091524 1.755313 2.932000 8 H 2.932664 2.195823 1.091483 1.756004 2.938642 6 7 8 6 H 0.000000 7 H 2.938639 0.000000 8 H 2.353103 1.755643 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.3437527 19.6239044 19.6220769 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0426976536 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.67D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000596 0.000652 0.001491 Rot= 1.000000 -0.000054 -0.000000 0.000136 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8541255144 A.U. after 5 cycles NFock= 5 Conv=0.85D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000030741 -0.000048087 -0.000077736 2 6 -0.000029524 0.000071136 0.000078845 3 6 -0.000033002 -0.000071137 0.000077547 4 1 0.000031220 0.000048087 -0.000077405 5 1 0.000000706 0.000000652 -0.000000013 6 1 0.000000222 0.000000053 -0.000000500 7 1 -0.000000605 -0.000000649 -0.000000383 8 1 0.000000242 -0.000000055 -0.000000354 ------------------------------------------------------------------- Cartesian Forces: Max 0.000078845 RMS 0.000042275 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000076065 RMS 0.000022377 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 480 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.95D-06 DEPred=-3.95D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.65D-02 DXNew= 5.0454D-01 7.9570D-02 Trust test= 1.00D+00 RLast= 2.65D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01109 0.05287 0.05288 0.05292 0.15965 Eigenvalues --- 0.16000 0.16000 0.16000 0.16082 0.16611 Eigenvalues --- 0.28304 0.34630 0.34636 0.34636 0.34636 Eigenvalues --- 0.34643 0.355391000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.10909385D-02 Quartic linear search produced a step of 0.00053. Iteration 1 RMS(Cart)= 0.00000526 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06264 0.00000 0.00000 0.00000 0.00000 2.06264 R2 2.91544 -0.00000 0.00000 -0.00001 -0.00001 2.91544 R3 2.06268 0.00000 -0.00000 0.00000 0.00000 2.06268 R4 2.06260 0.00000 0.00000 0.00000 0.00000 2.06261 R5 2.06264 0.00000 0.00000 0.00000 0.00000 2.06264 R6 2.06268 0.00000 -0.00000 0.00000 0.00000 2.06268 R7 2.06260 0.00000 0.00000 0.00000 0.00000 2.06260 A1 1.95082 0.00000 -0.00000 0.00000 0.00000 1.95082 A2 1.86823 0.00003 0.00000 0.00001 0.00001 1.86824 A3 1.86935 -0.00003 -0.00000 0.00000 -0.00000 1.86935 A4 1.95058 0.00001 0.00000 -0.00001 -0.00001 1.95057 A5 1.95108 -0.00001 -0.00000 -0.00000 -0.00000 1.95108 A6 1.86876 0.00000 0.00000 -0.00000 -0.00000 1.86876 A7 1.95082 0.00000 -0.00000 0.00000 0.00000 1.95082 A8 1.95058 0.00001 0.00000 -0.00001 -0.00001 1.95057 A9 1.95109 -0.00001 -0.00000 -0.00000 -0.00000 1.95108 A10 1.86823 0.00003 0.00000 0.00001 0.00001 1.86824 A11 1.86935 -0.00003 -0.00000 0.00000 -0.00000 1.86935 A12 1.86876 0.00000 0.00000 -0.00000 -0.00000 1.86876 D1 -2.10312 -0.00008 0.00000 0.00000 0.00000 -2.10312 D2 -0.00961 -0.00003 0.00000 0.00000 0.00001 -0.00960 D3 2.08477 -0.00003 0.00000 -0.00000 0.00000 2.08477 D4 -0.00961 -0.00003 0.00000 0.00000 0.00001 -0.00960 D5 2.08390 0.00001 0.00001 0.00001 0.00001 2.08392 D6 -2.10491 0.00001 0.00001 0.00000 0.00001 -2.10490 D7 2.08477 -0.00003 0.00000 -0.00000 0.00000 2.08477 D8 -2.10491 0.00001 0.00001 0.00000 0.00001 -2.10490 D9 -0.01053 0.00001 0.00001 -0.00001 -0.00000 -0.01053 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000013 0.001800 YES RMS Displacement 0.000005 0.001200 YES Predicted change in Energy=-1.923592D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0915 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5428 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0915 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0915 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0915 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0915 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0915 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.7737 -DE/DX = 0.0 ! ! A2 A(1,2,5) 107.0417 -DE/DX = 0.0 ! ! A3 A(1,2,6) 107.1059 -DE/DX = 0.0 ! ! A4 A(3,2,5) 111.76 -DE/DX = 0.0 ! ! A5 A(3,2,6) 111.7889 -DE/DX = 0.0 ! ! A6 A(5,2,6) 107.0723 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.7736 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.76 -DE/DX = 0.0 ! ! A9 A(2,3,8) 111.789 -DE/DX = 0.0 ! ! A10 A(4,3,7) 107.0418 -DE/DX = 0.0 ! ! A11 A(4,3,8) 107.1058 -DE/DX = 0.0 ! ! A12 A(7,3,8) 107.0721 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -120.5002 -DE/DX = -0.0001 ! ! D2 D(1,2,3,7) -0.5507 -DE/DX = 0.0 ! ! D3 D(1,2,3,8) 119.4483 -DE/DX = 0.0 ! ! D4 D(5,2,3,4) -0.5508 -DE/DX = 0.0 ! ! D5 D(5,2,3,7) 119.3987 -DE/DX = 0.0 ! ! D6 D(5,2,3,8) -120.6023 -DE/DX = 0.0 ! ! D7 D(6,2,3,4) 119.4483 -DE/DX = 0.0 ! ! D8 D(6,2,3,7) -120.6022 -DE/DX = 0.0 ! ! D9 D(6,2,3,8) -0.6033 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00081731 RMS(Int)= 0.00126400 Iteration 2 RMS(Cart)= 0.00000115 RMS(Int)= 0.00126400 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126400 Iteration 1 RMS(Cart)= 0.00047955 RMS(Int)= 0.00074183 Iteration 2 RMS(Cart)= 0.00028147 RMS(Int)= 0.00082688 Iteration 3 RMS(Cart)= 0.00016521 RMS(Int)= 0.00094145 Iteration 4 RMS(Cart)= 0.00009698 RMS(Int)= 0.00102377 Iteration 5 RMS(Cart)= 0.00005693 RMS(Int)= 0.00107602 Iteration 6 RMS(Cart)= 0.00003342 RMS(Int)= 0.00110785 Iteration 7 RMS(Cart)= 0.00001962 RMS(Int)= 0.00112689 Iteration 8 RMS(Cart)= 0.00001152 RMS(Int)= 0.00113818 Iteration 9 RMS(Cart)= 0.00000676 RMS(Int)= 0.00114485 Iteration 10 RMS(Cart)= 0.00000397 RMS(Int)= 0.00114878 Iteration 11 RMS(Cart)= 0.00000233 RMS(Int)= 0.00115109 Iteration 12 RMS(Cart)= 0.00000137 RMS(Int)= 0.00115245 Iteration 13 RMS(Cart)= 0.00000080 RMS(Int)= 0.00115324 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.564007 -0.877214 1.410240 2 6 0 0.000502 0.000402 1.090090 3 6 0 1.433071 -0.000402 1.662736 4 1 0 1.621346 0.877215 2.283798 5 1 0 -0.563437 0.876210 1.416220 6 1 0 -0.001215 0.006376 -0.001376 7 1 0 1.616810 -0.876210 2.287738 8 1 0 2.186690 -0.006376 0.873205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091502 0.000000 3 C 2.195649 1.542783 0.000000 4 H 2.935454 2.195648 1.091502 0.000000 5 H 1.753434 1.091525 2.194371 2.350738 0.000000 6 H 1.757875 1.091484 2.196928 2.934806 1.755643 7 H 2.350738 2.194370 1.091525 1.753435 2.929846 8 H 2.934808 2.196930 1.091484 1.757874 2.938881 6 7 8 6 H 0.000000 7 H 2.938879 0.000000 8 H 2.356265 1.755641 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.3438151 19.6290181 19.6171203 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0427444716 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.67D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000501 -0.000555 -0.001254 Rot= 1.000000 0.000046 0.000000 -0.000116 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8541207636 A.U. after 6 cycles NFock= 6 Conv=0.33D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000147044 -0.000209365 -0.000340302 2 6 -0.000166151 0.000416082 0.000415218 3 6 -0.000165875 -0.000416080 0.000415417 4 1 0.000127951 0.000209358 -0.000347829 5 1 0.000005304 0.000145338 -0.000139287 6 1 0.000012876 -0.000165962 0.000063757 7 1 0.000092066 -0.000145330 -0.000104454 8 1 -0.000053215 0.000165959 0.000037480 ------------------------------------------------------------------- Cartesian Forces: Max 0.000416082 RMS 0.000228528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000373893 RMS 0.000126926 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 481 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01109 0.05270 0.05288 0.05309 0.15966 Eigenvalues --- 0.16000 0.16000 0.16000 0.16082 0.16611 Eigenvalues --- 0.28304 0.34630 0.34636 0.34636 0.34636 Eigenvalues --- 0.34643 0.355391000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.90108431D-06 EMin= 1.10899674D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00388986 RMS(Int)= 0.00001220 Iteration 2 RMS(Cart)= 0.00001141 RMS(Int)= 0.00000245 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000245 Iteration 1 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000072 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06264 -0.00001 0.00000 0.00000 0.00000 2.06264 R2 2.91544 0.00000 0.00000 0.00001 0.00001 2.91545 R3 2.06268 0.00007 0.00000 -0.00004 -0.00004 2.06264 R4 2.06261 -0.00006 0.00000 0.00003 0.00003 2.06264 R5 2.06264 -0.00001 0.00000 0.00000 0.00000 2.06264 R6 2.06268 0.00007 0.00000 -0.00004 -0.00004 2.06264 R7 2.06261 -0.00006 0.00000 0.00003 0.00003 2.06264 A1 1.95083 -0.00001 0.00000 0.00000 -0.00000 1.95082 A2 1.86534 0.00015 0.00000 0.00344 0.00344 1.86877 A3 1.87223 -0.00014 0.00000 -0.00345 -0.00345 1.86878 A4 1.94901 0.00012 0.00000 0.00183 0.00183 1.95083 A5 1.95264 -0.00011 0.00000 -0.00181 -0.00182 1.95083 A6 1.86876 -0.00001 0.00000 0.00002 0.00002 1.86878 A7 1.95083 -0.00001 0.00000 -0.00000 -0.00000 1.95082 A8 1.94901 0.00012 0.00000 0.00183 0.00183 1.95083 A9 1.95265 -0.00011 0.00000 -0.00181 -0.00182 1.95083 A10 1.86534 0.00015 0.00000 0.00344 0.00344 1.86878 A11 1.87223 -0.00014 0.00000 -0.00345 -0.00345 1.86878 A12 1.86876 -0.00001 0.00000 0.00002 0.00002 1.86878 D1 -2.09440 -0.00037 0.00000 0.00000 0.00000 -2.09440 D2 -0.00566 -0.00010 0.00000 0.00565 0.00565 -0.00001 D3 2.08870 -0.00011 0.00000 0.00569 0.00569 2.09439 D4 -0.00566 -0.00010 0.00000 0.00565 0.00565 -0.00001 D5 2.08308 0.00017 0.00000 0.01130 0.01130 2.09438 D6 -2.10574 0.00016 0.00000 0.01134 0.01134 -2.09440 D7 2.08870 -0.00011 0.00000 0.00569 0.00569 2.09439 D8 -2.10574 0.00016 0.00000 0.01134 0.01134 -2.09440 D9 -0.01138 0.00016 0.00000 0.01138 0.01138 0.00000 Item Value Threshold Converged? Maximum Force 0.000133 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.008845 0.001800 NO RMS Displacement 0.003890 0.001200 NO Predicted change in Energy=-3.950549D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.565323 -0.876132 1.411359 2 6 0 -0.000066 0.001113 1.091506 3 6 0 1.432508 -0.001112 1.664154 4 1 0 1.621528 0.876133 2.285515 5 1 0 -0.562985 0.879516 1.412299 6 1 0 0.000201 0.001696 0.000004 7 1 0 1.619186 -0.879516 2.284586 8 1 0 2.184713 -0.001696 0.873228 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091503 0.000000 3 C 2.195653 1.542790 0.000000 4 H 2.935455 2.195652 1.091503 0.000000 5 H 1.755650 1.091503 2.195662 2.352576 0.000000 6 H 1.755654 1.091502 2.195656 2.935456 1.755656 7 H 2.352577 2.195661 1.091503 1.755651 2.935464 8 H 2.935459 2.195658 1.091502 1.755653 2.935469 6 7 8 6 H 0.000000 7 H 2.935466 0.000000 8 H 2.352578 1.755654 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.3438574 19.6229270 19.6229135 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0426621582 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.67D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000594 0.000658 0.001487 Rot= 1.000000 -0.000055 -0.000000 0.000137 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8541247131 A.U. after 5 cycles NFock= 5 Conv=0.88D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000000207 -0.000000434 -0.000000426 2 6 0.000001435 -0.000001625 0.000001558 3 6 -0.000002156 0.000001625 0.000000216 4 1 0.000000348 0.000000435 -0.000000066 5 1 0.000000695 0.000000663 -0.000000045 6 1 0.000000194 0.000000120 -0.000000504 7 1 -0.000000576 -0.000000659 -0.000000397 8 1 0.000000265 -0.000000125 -0.000000337 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002156 RMS 0.000000855 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002185 RMS 0.000000613 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 481 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.95D-06 DEPred=-3.95D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.65D-02 DXNew= 5.0454D-01 7.9577D-02 Trust test= 1.00D+00 RLast= 2.65D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01109 0.05288 0.05289 0.05290 0.15965 Eigenvalues --- 0.16000 0.16000 0.16000 0.16083 0.16613 Eigenvalues --- 0.28304 0.34630 0.34636 0.34636 0.34636 Eigenvalues --- 0.34643 0.355401000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.10940256D-02 Quartic linear search produced a step of 0.00049. Iteration 1 RMS(Cart)= 0.00000520 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06264 0.00000 0.00000 0.00000 0.00000 2.06264 R2 2.91545 -0.00000 0.00000 -0.00001 -0.00001 2.91544 R3 2.06264 0.00000 -0.00000 0.00000 0.00000 2.06264 R4 2.06264 0.00000 0.00000 0.00000 0.00000 2.06264 R5 2.06264 0.00000 0.00000 0.00000 0.00000 2.06264 R6 2.06264 0.00000 -0.00000 0.00000 0.00000 2.06264 R7 2.06264 0.00000 0.00000 0.00000 0.00000 2.06264 A1 1.95082 0.00000 -0.00000 0.00001 0.00001 1.95083 A2 1.86877 0.00000 0.00000 0.00001 0.00001 1.86878 A3 1.86878 -0.00000 -0.00000 0.00000 -0.00000 1.86878 A4 1.95083 -0.00000 0.00000 -0.00001 -0.00001 1.95083 A5 1.95083 -0.00000 -0.00000 -0.00000 -0.00000 1.95083 A6 1.86878 0.00000 0.00000 -0.00000 -0.00000 1.86878 A7 1.95082 0.00000 -0.00000 0.00001 0.00001 1.95083 A8 1.95083 -0.00000 0.00000 -0.00001 -0.00001 1.95083 A9 1.95083 -0.00000 -0.00000 -0.00000 -0.00000 1.95083 A10 1.86878 0.00000 0.00000 0.00000 0.00001 1.86878 A11 1.86878 -0.00000 -0.00000 0.00000 -0.00000 1.86878 A12 1.86878 0.00000 0.00000 -0.00000 -0.00000 1.86878 D1 -2.09440 -0.00000 0.00000 0.00000 0.00000 -2.09440 D2 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00000 D3 2.09439 -0.00000 0.00000 -0.00000 -0.00000 2.09439 D4 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00000 D5 2.09438 0.00000 0.00001 0.00001 0.00002 2.09439 D6 -2.09440 0.00000 0.00001 0.00000 0.00001 -2.09440 D7 2.09439 -0.00000 0.00000 -0.00000 -0.00000 2.09439 D8 -2.09440 0.00000 0.00001 0.00000 0.00001 -2.09440 D9 0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000013 0.001800 YES RMS Displacement 0.000005 0.001200 YES Predicted change in Energy=-3.164675D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0915 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5428 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0915 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0915 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0915 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0915 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0915 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.7739 -DE/DX = 0.0 ! ! A2 A(1,2,5) 107.0729 -DE/DX = 0.0 ! ! A3 A(1,2,6) 107.0733 -DE/DX = 0.0 ! ! A4 A(3,2,5) 111.7746 -DE/DX = 0.0 ! ! A5 A(3,2,6) 111.7742 -DE/DX = 0.0 ! ! A6 A(5,2,6) 107.0734 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.7738 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.7746 -DE/DX = 0.0 ! ! A9 A(2,3,8) 111.7744 -DE/DX = 0.0 ! ! A10 A(4,3,7) 107.073 -DE/DX = 0.0 ! ! A11 A(4,3,8) 107.0732 -DE/DX = 0.0 ! ! A12 A(7,3,8) 107.0734 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -120.0002 -DE/DX = 0.0 ! ! D2 D(1,2,3,7) -0.0005 -DE/DX = 0.0 ! ! D3 D(1,2,3,8) 120.0 -DE/DX = 0.0 ! ! D4 D(5,2,3,4) -0.0006 -DE/DX = 0.0 ! ! D5 D(5,2,3,7) 119.9991 -DE/DX = 0.0 ! ! D6 D(5,2,3,8) -120.0004 -DE/DX = 0.0 ! ! D7 D(6,2,3,4) 119.9999 -DE/DX = 0.0 ! ! D8 D(6,2,3,7) -120.0004 -DE/DX = 0.0 ! ! D9 D(6,2,3,8) 0.0001 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00081665 RMS(Int)= 0.00126400 Iteration 2 RMS(Cart)= 0.00000115 RMS(Int)= 0.00126400 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126400 Iteration 1 RMS(Cart)= 0.00047916 RMS(Int)= 0.00074184 Iteration 2 RMS(Cart)= 0.00028124 RMS(Int)= 0.00082688 Iteration 3 RMS(Cart)= 0.00016508 RMS(Int)= 0.00094145 Iteration 4 RMS(Cart)= 0.00009690 RMS(Int)= 0.00102377 Iteration 5 RMS(Cart)= 0.00005688 RMS(Int)= 0.00107603 Iteration 6 RMS(Cart)= 0.00003339 RMS(Int)= 0.00110785 Iteration 7 RMS(Cart)= 0.00001960 RMS(Int)= 0.00112689 Iteration 8 RMS(Cart)= 0.00001151 RMS(Int)= 0.00113818 Iteration 9 RMS(Cart)= 0.00000675 RMS(Int)= 0.00114485 Iteration 10 RMS(Cart)= 0.00000397 RMS(Int)= 0.00114878 Iteration 11 RMS(Cart)= 0.00000233 RMS(Int)= 0.00115109 Iteration 12 RMS(Cart)= 0.00000137 RMS(Int)= 0.00115245 Iteration 13 RMS(Cart)= 0.00000080 RMS(Int)= 0.00115325 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.565634 -0.874833 1.413970 2 6 0 0.000411 0.000508 1.090314 3 6 0 1.432983 -0.000508 1.662962 4 1 0 1.619953 0.874834 2.287621 5 1 0 -0.561919 0.878936 1.412073 6 1 0 -0.001024 0.001204 -0.001187 7 1 0 1.618569 -0.878935 2.283688 8 1 0 2.186421 -0.001205 0.873210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091504 0.000000 3 C 2.195657 1.542786 0.000000 4 H 2.932813 2.195656 1.091504 0.000000 5 H 1.753774 1.091503 2.194539 2.350993 0.000000 6 H 1.757526 1.091503 2.196764 2.937591 1.755654 7 H 2.350993 2.194538 1.091503 1.753774 2.933318 8 H 2.937594 2.196765 1.091503 1.757524 2.935711 6 7 8 6 H 0.000000 7 H 2.935709 0.000000 8 H 2.355736 1.755653 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.3438714 19.6280646 19.6179294 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0427044249 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.67D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000500 -0.000560 -0.001251 Rot= 1.000000 0.000047 0.000000 -0.000117 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8541215640 A.U. after 6 cycles NFock= 6 Conv=0.33D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000116326 -0.000162749 -0.000262251 2 6 -0.000134420 0.000346878 0.000337340 3 6 -0.000135183 -0.000346876 0.000337122 4 1 0.000096402 0.000162742 -0.000270106 5 1 0.000005343 0.000144650 -0.000139963 6 1 0.000012803 -0.000165747 0.000064649 7 1 0.000092505 -0.000144641 -0.000104968 8 1 -0.000053776 0.000165742 0.000038177 ------------------------------------------------------------------- Cartesian Forces: Max 0.000346878 RMS 0.000190027 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000298136 RMS 0.000108246 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 482 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01109 0.05273 0.05288 0.05306 0.15966 Eigenvalues --- 0.16000 0.16000 0.16000 0.16083 0.16613 Eigenvalues --- 0.28304 0.34630 0.34636 0.34636 0.34636 Eigenvalues --- 0.34643 0.355401000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.90349967D-06 EMin= 1.10931086D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00388854 RMS(Int)= 0.00001219 Iteration 2 RMS(Cart)= 0.00001141 RMS(Int)= 0.00000245 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000245 Iteration 1 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000072 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06264 -0.00001 0.00000 0.00000 0.00000 2.06265 R2 2.91544 0.00000 0.00000 0.00000 0.00000 2.91544 R3 2.06264 0.00007 0.00000 -0.00004 -0.00004 2.06260 R4 2.06264 -0.00006 0.00000 0.00004 0.00004 2.06268 R5 2.06264 -0.00001 0.00000 0.00000 0.00000 2.06265 R6 2.06264 0.00007 0.00000 -0.00004 -0.00004 2.06260 R7 2.06264 -0.00006 0.00000 0.00004 0.00004 2.06268 A1 1.95083 -0.00001 0.00000 -0.00000 -0.00001 1.95083 A2 1.86588 0.00013 0.00000 0.00344 0.00344 1.86932 A3 1.87167 -0.00012 0.00000 -0.00345 -0.00345 1.86822 A4 1.94926 0.00011 0.00000 0.00182 0.00182 1.95108 A5 1.95239 -0.00010 0.00000 -0.00182 -0.00182 1.95057 A6 1.86878 -0.00001 0.00000 0.00003 0.00003 1.86881 A7 1.95083 -0.00001 0.00000 -0.00000 -0.00001 1.95082 A8 1.94926 0.00011 0.00000 0.00182 0.00182 1.95108 A9 1.95239 -0.00010 0.00000 -0.00182 -0.00182 1.95057 A10 1.86589 0.00013 0.00000 0.00344 0.00344 1.86932 A11 1.87167 -0.00012 0.00000 -0.00345 -0.00345 1.86821 A12 1.86878 -0.00001 0.00000 0.00003 0.00003 1.86881 D1 -2.08567 -0.00030 0.00000 0.00000 0.00000 -2.08567 D2 0.00394 -0.00007 0.00000 0.00565 0.00565 0.00959 D3 2.09833 -0.00007 0.00000 0.00569 0.00569 2.10402 D4 0.00394 -0.00007 0.00000 0.00565 0.00565 0.00959 D5 2.09356 0.00016 0.00000 0.01130 0.01130 2.10486 D6 -2.09524 0.00016 0.00000 0.01134 0.01134 -2.08390 D7 2.09833 -0.00007 0.00000 0.00569 0.00569 2.10402 D8 -2.09524 0.00016 0.00000 0.01134 0.01134 -2.08390 D9 -0.00085 0.00015 0.00000 0.01138 0.01138 0.01053 Item Value Threshold Converged? Maximum Force 0.000133 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.008836 0.001800 NO RMS Displacement 0.003888 0.001200 NO Predicted change in Energy=-3.952135D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.566948 -0.873743 1.415086 2 6 0 -0.000153 0.001224 1.091726 3 6 0 1.432418 -0.001224 1.664374 4 1 0 1.620136 0.873745 2.289335 5 1 0 -0.561446 0.882224 1.408145 6 1 0 0.000384 -0.003471 0.000215 7 1 0 1.620935 -0.882224 2.280516 8 1 0 2.184435 0.003471 0.873256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091506 0.000000 3 C 2.195655 1.542787 0.000000 4 H 2.932807 2.195653 1.091505 0.000000 5 H 1.755990 1.091482 2.195821 2.352842 0.000000 6 H 1.755305 1.091522 2.195484 2.938226 1.755669 7 H 2.352843 2.195820 1.091481 1.755991 2.938894 8 H 2.938229 2.195486 1.091521 1.755303 2.932264 6 7 8 6 H 0.000000 7 H 2.932262 0.000000 8 H 2.352090 1.755668 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.3437047 19.6239021 19.6220796 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0426962078 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.67D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000592 0.000663 0.001482 Rot= 1.000000 -0.000055 -0.000000 0.000138 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8541255148 A.U. after 5 cycles NFock= 5 Conv=0.91D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000030982 0.000047940 0.000076494 2 6 0.000032214 -0.000075485 -0.000075342 3 6 0.000028555 0.000075483 -0.000076710 4 1 -0.000030380 -0.000047938 0.000076872 5 1 0.000000684 0.000000675 -0.000000077 6 1 0.000000167 0.000000188 -0.000000507 7 1 -0.000000547 -0.000000669 -0.000000411 8 1 0.000000289 -0.000000194 -0.000000319 ------------------------------------------------------------------- Cartesian Forces: Max 0.000076872 RMS 0.000042354 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000075702 RMS 0.000022271 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 482 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.95D-06 DEPred=-3.95D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.65D-02 DXNew= 5.0454D-01 7.9573D-02 Trust test= 1.00D+00 RLast= 2.65D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01110 0.05287 0.05288 0.05292 0.15964 Eigenvalues --- 0.16000 0.16000 0.16000 0.16084 0.16615 Eigenvalues --- 0.28304 0.34630 0.34636 0.34636 0.34636 Eigenvalues --- 0.34643 0.355421000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.10981241D-02 Quartic linear search produced a step of 0.00044. Iteration 1 RMS(Cart)= 0.00000518 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06265 0.00000 0.00000 0.00000 0.00000 2.06265 R2 2.91544 -0.00000 0.00000 -0.00001 -0.00001 2.91544 R3 2.06260 0.00000 -0.00000 0.00000 0.00000 2.06260 R4 2.06268 0.00000 0.00000 0.00000 0.00000 2.06268 R5 2.06265 0.00000 0.00000 0.00000 0.00000 2.06265 R6 2.06260 0.00000 -0.00000 0.00000 0.00000 2.06260 R7 2.06268 0.00000 0.00000 0.00000 0.00000 2.06268 A1 1.95083 0.00000 -0.00000 0.00001 0.00001 1.95083 A2 1.86932 -0.00002 0.00000 0.00000 0.00001 1.86933 A3 1.86822 0.00002 -0.00000 0.00000 -0.00000 1.86822 A4 1.95108 -0.00001 0.00000 -0.00001 -0.00001 1.95108 A5 1.95057 0.00001 -0.00000 -0.00000 -0.00000 1.95057 A6 1.86881 0.00000 0.00000 -0.00000 -0.00000 1.86881 A7 1.95082 0.00000 -0.00000 0.00001 0.00001 1.95083 A8 1.95108 -0.00001 0.00000 -0.00001 -0.00001 1.95108 A9 1.95057 0.00001 -0.00000 -0.00000 -0.00000 1.95057 A10 1.86932 -0.00002 0.00000 0.00000 0.00001 1.86933 A11 1.86821 0.00002 -0.00000 0.00000 -0.00000 1.86821 A12 1.86881 0.00000 0.00000 -0.00000 -0.00000 1.86880 D1 -2.08567 0.00008 0.00000 0.00000 0.00000 -2.08567 D2 0.00959 0.00003 0.00000 0.00001 0.00001 0.00960 D3 2.10402 0.00003 0.00000 -0.00000 -0.00000 2.10402 D4 0.00959 0.00003 0.00000 0.00001 0.00001 0.00960 D5 2.10486 -0.00001 0.00001 0.00001 0.00002 2.10487 D6 -2.08390 -0.00001 0.00001 0.00000 0.00001 -2.08389 D7 2.10402 0.00003 0.00000 -0.00000 -0.00000 2.10402 D8 -2.08390 -0.00001 0.00001 0.00000 0.00001 -2.08389 D9 0.01053 -0.00001 0.00001 -0.00001 -0.00000 0.01053 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000013 0.001800 YES RMS Displacement 0.000005 0.001200 YES Predicted change in Energy=-2.557337D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0915 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5428 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0915 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0915 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0915 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0915 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0915 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.7741 -DE/DX = 0.0 ! ! A2 A(1,2,5) 107.1042 -DE/DX = 0.0 ! ! A3 A(1,2,6) 107.0409 -DE/DX = 0.0 ! ! A4 A(3,2,5) 111.7889 -DE/DX = 0.0 ! ! A5 A(3,2,6) 111.7594 -DE/DX = 0.0 ! ! A6 A(5,2,6) 107.0748 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.774 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.7889 -DE/DX = 0.0 ! ! A9 A(2,3,8) 111.7596 -DE/DX = 0.0 ! ! A10 A(4,3,7) 107.1044 -DE/DX = 0.0 ! ! A11 A(4,3,8) 107.0408 -DE/DX = 0.0 ! ! A12 A(7,3,8) 107.0747 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -119.5002 -DE/DX = 0.0001 ! ! D2 D(1,2,3,7) 0.5497 -DE/DX = 0.0 ! ! D3 D(1,2,3,8) 120.5516 -DE/DX = 0.0 ! ! D4 D(5,2,3,4) 0.5496 -DE/DX = 0.0 ! ! D5 D(5,2,3,7) 120.5995 -DE/DX = 0.0 ! ! D6 D(5,2,3,8) -119.3986 -DE/DX = 0.0 ! ! D7 D(6,2,3,4) 120.5515 -DE/DX = 0.0 ! ! D8 D(6,2,3,7) -119.3986 -DE/DX = 0.0 ! ! D9 D(6,2,3,8) 0.6033 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00081598 RMS(Int)= 0.00126400 Iteration 2 RMS(Cart)= 0.00000115 RMS(Int)= 0.00126400 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126400 Iteration 1 RMS(Cart)= 0.00047877 RMS(Int)= 0.00074184 Iteration 2 RMS(Cart)= 0.00028101 RMS(Int)= 0.00082688 Iteration 3 RMS(Cart)= 0.00016495 RMS(Int)= 0.00094146 Iteration 4 RMS(Cart)= 0.00009682 RMS(Int)= 0.00102377 Iteration 5 RMS(Cart)= 0.00005684 RMS(Int)= 0.00107603 Iteration 6 RMS(Cart)= 0.00003337 RMS(Int)= 0.00110785 Iteration 7 RMS(Cart)= 0.00001959 RMS(Int)= 0.00112690 Iteration 8 RMS(Cart)= 0.00001150 RMS(Int)= 0.00113819 Iteration 9 RMS(Cart)= 0.00000675 RMS(Int)= 0.00114486 Iteration 10 RMS(Cart)= 0.00000396 RMS(Int)= 0.00114879 Iteration 11 RMS(Cart)= 0.00000233 RMS(Int)= 0.00115110 Iteration 12 RMS(Cart)= 0.00000137 RMS(Int)= 0.00115246 Iteration 13 RMS(Cart)= 0.00000080 RMS(Int)= 0.00115326 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.567252 -0.872435 1.417692 2 6 0 0.000323 0.000614 1.090538 3 6 0 1.432892 -0.000614 1.663185 4 1 0 1.618560 0.872437 2.291433 5 1 0 -0.560389 0.881639 1.407918 6 1 0 -0.000838 -0.003966 -0.000974 7 1 0 1.620325 -0.881639 2.279623 8 1 0 2.186140 0.003966 0.873236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091507 0.000000 3 C 2.195659 1.542783 0.000000 4 H 2.930149 2.195657 1.091507 0.000000 5 H 1.754116 1.091482 2.194699 2.351276 0.000000 6 H 1.757179 1.091522 2.196592 2.940351 1.755668 7 H 2.351277 2.194698 1.091481 1.754116 2.936755 8 H 2.940354 2.196594 1.091522 1.757177 2.932510 6 7 8 6 H 0.000000 7 H 2.932507 0.000000 8 H 2.355245 1.755667 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.3436706 19.6272408 19.6188907 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0427338849 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.67D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000499 -0.000564 -0.001248 Rot= 1.000000 0.000047 0.000000 -0.000118 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8541239673 A.U. after 5 cycles NFock= 5 Conv=0.96D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000085793 -0.000115386 -0.000184602 2 6 -0.000102850 0.000276575 0.000259866 3 6 -0.000104652 -0.000276572 0.000259232 4 1 0.000064995 0.000115381 -0.000192802 5 1 0.000005390 0.000143926 -0.000140634 6 1 0.000012731 -0.000165521 0.000065547 7 1 0.000092934 -0.000143916 -0.000105484 8 1 -0.000054342 0.000165513 0.000038877 ------------------------------------------------------------------- Cartesian Forces: Max 0.000276575 RMS 0.000153218 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000222388 RMS 0.000091198 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 483 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01110 0.05276 0.05288 0.05303 0.15966 Eigenvalues --- 0.16000 0.16000 0.16000 0.16084 0.16615 Eigenvalues --- 0.28304 0.34630 0.34636 0.34636 0.34636 Eigenvalues --- 0.34643 0.355421000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.90436560D-06 EMin= 1.10972619D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00388669 RMS(Int)= 0.00001218 Iteration 2 RMS(Cart)= 0.00001140 RMS(Int)= 0.00000244 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000244 Iteration 1 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000072 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06265 -0.00001 0.00000 0.00000 0.00000 2.06265 R2 2.91544 -0.00000 0.00000 -0.00001 -0.00001 2.91543 R3 2.06260 0.00007 0.00000 -0.00004 -0.00004 2.06256 R4 2.06268 -0.00006 0.00000 0.00004 0.00004 2.06271 R5 2.06265 -0.00001 0.00000 0.00000 0.00000 2.06265 R6 2.06260 0.00007 0.00000 -0.00004 -0.00004 2.06256 R7 2.06268 -0.00006 0.00000 0.00004 0.00004 2.06271 A1 1.95083 -0.00001 0.00000 -0.00000 -0.00001 1.95083 A2 1.86643 0.00010 0.00000 0.00344 0.00344 1.86987 A3 1.87110 -0.00009 0.00000 -0.00345 -0.00345 1.86765 A4 1.94951 0.00010 0.00000 0.00182 0.00182 1.95133 A5 1.95213 -0.00008 0.00000 -0.00182 -0.00182 1.95031 A6 1.86880 -0.00001 0.00000 0.00003 0.00003 1.86883 A7 1.95083 -0.00001 0.00000 -0.00000 -0.00001 1.95083 A8 1.94951 0.00010 0.00000 0.00182 0.00182 1.95133 A9 1.95213 -0.00008 0.00000 -0.00182 -0.00182 1.95031 A10 1.86643 0.00010 0.00000 0.00344 0.00344 1.86987 A11 1.87110 -0.00009 0.00000 -0.00345 -0.00345 1.86765 A12 1.86880 -0.00001 0.00000 0.00003 0.00003 1.86883 D1 -2.07695 -0.00022 0.00000 0.00000 0.00000 -2.07694 D2 0.01355 -0.00003 0.00000 0.00565 0.00565 0.01920 D3 2.10796 -0.00004 0.00000 0.00569 0.00569 2.11365 D4 0.01354 -0.00003 0.00000 0.00565 0.00565 0.01919 D5 2.10404 0.00015 0.00000 0.01130 0.01130 2.11534 D6 -2.08473 0.00015 0.00000 0.01134 0.01134 -2.07340 D7 2.10796 -0.00004 0.00000 0.00569 0.00569 2.11365 D8 -2.08473 0.00015 0.00000 0.01134 0.01134 -2.07340 D9 0.00968 0.00014 0.00000 0.01138 0.01137 0.02105 Item Value Threshold Converged? Maximum Force 0.000132 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.008826 0.001800 NO RMS Displacement 0.003886 0.001200 NO Predicted change in Energy=-3.952946D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.568564 -0.871338 1.418804 2 6 0 -0.000236 0.001336 1.091947 3 6 0 1.432327 -0.001336 1.664591 4 1 0 1.618743 0.871339 2.293143 5 1 0 -0.559894 0.884910 1.403982 6 1 0 0.000561 -0.008637 0.000451 7 1 0 1.622680 -0.884909 2.276430 8 1 0 2.184144 0.008637 0.873304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091509 0.000000 3 C 2.195650 1.542778 0.000000 4 H 2.930138 2.195649 1.091508 0.000000 5 H 1.756332 1.091460 2.195972 2.353137 0.000000 6 H 1.754959 1.091542 2.195306 2.940971 1.755686 7 H 2.353138 2.195971 1.091460 1.756333 2.942288 8 H 2.940974 2.195307 1.091541 1.754957 2.929030 6 7 8 6 H 0.000000 7 H 2.929028 0.000000 8 H 2.351639 1.755685 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.3433004 19.6250432 19.6213651 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0428014540 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.67D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000591 0.000668 0.001478 Rot= 1.000000 -0.000056 -0.000000 0.000139 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8541279186 A.U. after 6 cycles NFock= 6 Conv=0.47D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000061553 0.000096989 0.000152945 2 6 0.000062795 -0.000150370 -0.000151783 3 6 0.000059093 0.000150368 -0.000153168 4 1 -0.000060932 -0.000096985 0.000153330 5 1 0.000000674 0.000000687 -0.000000113 6 1 0.000000134 0.000000253 -0.000000497 7 1 -0.000000516 -0.000000680 -0.000000427 8 1 0.000000306 -0.000000262 -0.000000287 ------------------------------------------------------------------- Cartesian Forces: Max 0.000153330 RMS 0.000084748 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000151503 RMS 0.000044559 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 483 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.95D-06 DEPred=-3.95D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.65D-02 DXNew= 5.0454D-01 7.9558D-02 Trust test= 1.00D+00 RLast= 2.65D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01110 0.05284 0.05288 0.05295 0.15964 Eigenvalues --- 0.16000 0.16000 0.16000 0.16084 0.16617 Eigenvalues --- 0.28304 0.34630 0.34636 0.34636 0.34636 Eigenvalues --- 0.34643 0.355431000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.11031089D-02 Quartic linear search produced a step of 0.00041. Iteration 1 RMS(Cart)= 0.00000524 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06265 0.00000 0.00000 0.00000 0.00000 2.06265 R2 2.91543 -0.00000 -0.00000 -0.00001 -0.00001 2.91542 R3 2.06256 0.00000 -0.00000 0.00000 0.00000 2.06256 R4 2.06271 0.00000 0.00000 0.00000 0.00000 2.06272 R5 2.06265 0.00000 0.00000 0.00000 0.00000 2.06265 R6 2.06256 0.00000 -0.00000 0.00000 0.00000 2.06256 R7 2.06271 0.00000 0.00000 0.00000 0.00000 2.06272 A1 1.95083 0.00000 -0.00000 0.00001 0.00001 1.95083 A2 1.86987 -0.00005 0.00000 0.00000 0.00001 1.86988 A3 1.86765 0.00005 -0.00000 0.00000 -0.00000 1.86765 A4 1.95133 -0.00003 0.00000 -0.00001 -0.00001 1.95132 A5 1.95031 0.00003 -0.00000 -0.00000 -0.00000 1.95031 A6 1.86883 0.00000 0.00000 -0.00000 -0.00000 1.86883 A7 1.95083 0.00000 -0.00000 0.00001 0.00001 1.95083 A8 1.95133 -0.00003 0.00000 -0.00001 -0.00001 1.95132 A9 1.95031 0.00003 -0.00000 -0.00000 -0.00000 1.95031 A10 1.86987 -0.00005 0.00000 0.00000 0.00001 1.86988 A11 1.86765 0.00005 -0.00000 0.00000 -0.00000 1.86765 A12 1.86883 0.00000 0.00000 -0.00000 -0.00000 1.86883 D1 -2.07694 0.00015 0.00000 0.00000 0.00000 -2.07694 D2 0.01920 0.00007 0.00000 0.00001 0.00001 0.01920 D3 2.11365 0.00007 0.00000 -0.00000 -0.00000 2.11365 D4 0.01919 0.00007 0.00000 0.00001 0.00001 0.01920 D5 2.11534 -0.00001 0.00000 0.00001 0.00002 2.11535 D6 -2.07340 -0.00001 0.00000 0.00000 0.00001 -2.07339 D7 2.11365 0.00007 0.00000 -0.00000 -0.00000 2.11364 D8 -2.07340 -0.00001 0.00000 0.00000 0.00001 -2.07339 D9 0.02105 -0.00002 0.00000 -0.00001 -0.00001 0.02105 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000012 0.001800 YES RMS Displacement 0.000005 0.001200 YES Predicted change in Energy=-4.798417D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0915 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5428 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0915 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0915 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0915 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0915 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0915 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.7742 -DE/DX = 0.0 ! ! A2 A(1,2,5) 107.1358 -DE/DX = 0.0 ! ! A3 A(1,2,6) 107.0087 -DE/DX = 0.0001 ! ! A4 A(3,2,5) 111.803 -DE/DX = 0.0 ! ! A5 A(3,2,6) 111.7445 -DE/DX = 0.0 ! ! A6 A(5,2,6) 107.0763 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.7741 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.803 -DE/DX = 0.0 ! ! A9 A(2,3,8) 111.7446 -DE/DX = 0.0 ! ! A10 A(4,3,7) 107.1359 -DE/DX = 0.0 ! ! A11 A(4,3,8) 107.0086 -DE/DX = 0.0001 ! ! A12 A(7,3,8) 107.0763 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -119.0002 -DE/DX = 0.0002 ! ! D2 D(1,2,3,7) 1.0999 -DE/DX = 0.0001 ! ! D3 D(1,2,3,8) 121.1031 -DE/DX = 0.0001 ! ! D4 D(5,2,3,4) 1.0998 -DE/DX = 0.0001 ! ! D5 D(5,2,3,7) 121.1998 -DE/DX = 0.0 ! ! D6 D(5,2,3,8) -118.797 -DE/DX = 0.0 ! ! D7 D(6,2,3,4) 121.103 -DE/DX = 0.0001 ! ! D8 D(6,2,3,7) -118.797 -DE/DX = 0.0 ! ! D9 D(6,2,3,8) 1.2063 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00081532 RMS(Int)= 0.00126400 Iteration 2 RMS(Cart)= 0.00000116 RMS(Int)= 0.00126400 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126400 Iteration 1 RMS(Cart)= 0.00047837 RMS(Int)= 0.00074184 Iteration 2 RMS(Cart)= 0.00028078 RMS(Int)= 0.00082688 Iteration 3 RMS(Cart)= 0.00016481 RMS(Int)= 0.00094146 Iteration 4 RMS(Cart)= 0.00009675 RMS(Int)= 0.00102378 Iteration 5 RMS(Cart)= 0.00005679 RMS(Int)= 0.00107604 Iteration 6 RMS(Cart)= 0.00003334 RMS(Int)= 0.00110786 Iteration 7 RMS(Cart)= 0.00001957 RMS(Int)= 0.00112690 Iteration 8 RMS(Cart)= 0.00001149 RMS(Int)= 0.00113820 Iteration 9 RMS(Cart)= 0.00000674 RMS(Int)= 0.00114487 Iteration 10 RMS(Cart)= 0.00000396 RMS(Int)= 0.00114880 Iteration 11 RMS(Cart)= 0.00000232 RMS(Int)= 0.00115111 Iteration 12 RMS(Cart)= 0.00000136 RMS(Int)= 0.00115247 Iteration 13 RMS(Cart)= 0.00000080 RMS(Int)= 0.00115326 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.568863 -0.870021 1.421406 2 6 0 0.000239 0.000721 1.090762 3 6 0 1.432799 -0.000721 1.663405 4 1 0 1.617166 0.870022 2.295234 5 1 0 -0.558845 0.884321 1.403754 6 1 0 -0.000658 -0.009136 -0.000736 7 1 0 1.622077 -0.884321 2.275542 8 1 0 2.185845 0.009136 0.873285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091510 0.000000 3 C 2.195654 1.542774 0.000000 4 H 2.927465 2.195653 1.091510 0.000000 5 H 1.754460 1.091461 2.194850 2.351588 0.000000 6 H 1.756835 1.091543 2.196414 2.943085 1.755684 7 H 2.351589 2.194849 1.091460 1.754460 2.940158 8 H 2.943088 2.196415 1.091542 1.756832 2.929278 6 7 8 6 H 0.000000 7 H 2.929276 0.000000 8 H 2.354791 1.755683 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.3432206 19.6265498 19.6200053 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0428349271 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.67D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000498 -0.000569 -0.001244 Rot= 1.000000 0.000047 0.000000 -0.000119 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8541279709 A.U. after 5 cycles NFock= 5 Conv=0.54D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000055424 -0.000067425 -0.000107391 2 6 -0.000071504 0.000205238 0.000182762 3 6 -0.000074214 -0.000205235 0.000181765 4 1 0.000033771 0.000067421 -0.000115928 5 1 0.000005397 0.000143274 -0.000141269 6 1 0.000012643 -0.000165288 0.000066428 7 1 0.000093367 -0.000143262 -0.000105945 8 1 -0.000054885 0.000165277 0.000039577 ------------------------------------------------------------------- Cartesian Forces: Max 0.000205238 RMS 0.000119782 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000146715 RMS 0.000076887 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 484 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01110 0.05279 0.05288 0.05300 0.15966 Eigenvalues --- 0.16000 0.16000 0.16000 0.16084 0.16617 Eigenvalues --- 0.28304 0.34630 0.34636 0.34636 0.34636 Eigenvalues --- 0.34643 0.355431000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.90400418D-06 EMin= 1.11023025D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00388437 RMS(Int)= 0.00001217 Iteration 2 RMS(Cart)= 0.00001139 RMS(Int)= 0.00000244 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000244 Iteration 1 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000072 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06266 -0.00001 0.00000 0.00000 0.00000 2.06266 R2 2.91542 -0.00000 0.00000 -0.00002 -0.00002 2.91540 R3 2.06256 0.00007 0.00000 -0.00004 -0.00004 2.06252 R4 2.06272 -0.00006 0.00000 0.00004 0.00004 2.06275 R5 2.06265 -0.00001 0.00000 0.00000 0.00000 2.06266 R6 2.06256 0.00007 0.00000 -0.00004 -0.00004 2.06252 R7 2.06272 -0.00006 0.00000 0.00004 0.00004 2.06275 A1 1.95084 -0.00001 0.00000 -0.00000 -0.00001 1.95083 A2 1.86698 0.00008 0.00000 0.00345 0.00344 1.87042 A3 1.87054 -0.00007 0.00000 -0.00344 -0.00345 1.86710 A4 1.94976 0.00008 0.00000 0.00181 0.00181 1.95157 A5 1.95187 -0.00007 0.00000 -0.00182 -0.00182 1.95005 A6 1.86883 -0.00001 0.00000 0.00003 0.00003 1.86886 A7 1.95083 -0.00001 0.00000 -0.00000 -0.00001 1.95083 A8 1.94976 0.00008 0.00000 0.00181 0.00181 1.95157 A9 1.95187 -0.00007 0.00000 -0.00182 -0.00182 1.95005 A10 1.86699 0.00008 0.00000 0.00344 0.00344 1.87043 A11 1.87054 -0.00007 0.00000 -0.00344 -0.00345 1.86709 A12 1.86883 -0.00001 0.00000 0.00003 0.00003 1.86886 D1 -2.06822 -0.00015 0.00000 0.00000 0.00000 -2.06822 D2 0.02315 -0.00000 0.00000 0.00565 0.00565 0.02880 D3 2.11759 -0.00000 0.00000 0.00569 0.00568 2.12327 D4 0.02314 -0.00000 0.00000 0.00565 0.00565 0.02880 D5 2.11451 0.00015 0.00000 0.01130 0.01130 2.12581 D6 -2.07423 0.00014 0.00000 0.01133 0.01133 -2.06290 D7 2.11758 -0.00000 0.00000 0.00568 0.00568 2.12327 D8 -2.07423 0.00014 0.00000 0.01133 0.01133 -2.06290 D9 0.02021 0.00014 0.00000 0.01137 0.01137 0.03157 Item Value Threshold Converged? Maximum Force 0.000132 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.008815 0.001800 NO RMS Displacement 0.003884 0.001200 NO Predicted change in Energy=-3.953141D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.570172 -0.868917 1.422514 2 6 0 -0.000316 0.001448 1.092167 3 6 0 1.432233 -0.001448 1.664805 4 1 0 1.617351 0.868918 2.296939 5 1 0 -0.558329 0.887573 1.399811 6 1 0 0.000732 -0.013800 0.000712 7 1 0 1.624422 -0.887572 2.272330 8 1 0 2.183840 0.013800 0.873375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091513 0.000000 3 C 2.195639 1.542763 0.000000 4 H 2.927447 2.195638 1.091512 0.000000 5 H 1.756676 1.091440 2.196114 2.353459 0.000000 6 H 1.754616 1.091562 2.195120 2.943690 1.755705 7 H 2.353461 2.196113 1.091440 1.756677 2.945646 8 H 2.943693 2.195122 1.091562 1.754614 2.925766 6 7 8 6 H 0.000000 7 H 2.925765 0.000000 8 H 2.351227 1.755704 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.3426340 19.6263319 19.6207797 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0429739369 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.67D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000588 0.000673 0.001472 Rot= 1.000000 -0.000056 0.000000 0.000140 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8541319220 A.U. after 6 cycles NFock= 6 Conv=0.45D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000091886 0.000146680 0.000228865 2 6 0.000093103 -0.000226205 -0.000227665 3 6 0.000089442 0.000226202 -0.000229032 4 1 -0.000091293 -0.000146674 0.000229238 5 1 0.000000671 0.000000674 -0.000000147 6 1 0.000000118 0.000000322 -0.000000522 7 1 -0.000000492 -0.000000664 -0.000000446 8 1 0.000000336 -0.000000335 -0.000000292 ------------------------------------------------------------------- Cartesian Forces: Max 0.000229238 RMS 0.000127153 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000227166 RMS 0.000066808 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 484 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.95D-06 DEPred=-3.95D-06 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 2.65D-02 DXNew= 5.0454D-01 7.9533D-02 Trust test= 9.99D-01 RLast= 2.65D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01111 0.05281 0.05288 0.05298 0.15964 Eigenvalues --- 0.16000 0.16000 0.16000 0.16085 0.16619 Eigenvalues --- 0.28304 0.34630 0.34636 0.34636 0.34636 Eigenvalues --- 0.34643 0.355451000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.11092701D-02 Quartic linear search produced a step of 0.00035. Iteration 1 RMS(Cart)= 0.00000530 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06266 0.00000 0.00000 0.00000 0.00000 2.06266 R2 2.91540 -0.00000 -0.00000 -0.00001 -0.00001 2.91539 R3 2.06252 0.00000 -0.00000 0.00000 0.00000 2.06252 R4 2.06275 0.00000 0.00000 0.00000 0.00000 2.06276 R5 2.06266 0.00000 0.00000 0.00000 0.00000 2.06266 R6 2.06252 0.00000 -0.00000 0.00000 0.00000 2.06252 R7 2.06275 0.00000 0.00000 0.00000 0.00000 2.06275 A1 1.95083 0.00000 -0.00000 0.00001 0.00001 1.95084 A2 1.87042 -0.00007 0.00000 0.00000 0.00001 1.87043 A3 1.86710 0.00008 -0.00000 0.00000 -0.00000 1.86710 A4 1.95157 -0.00004 0.00000 -0.00001 -0.00001 1.95156 A5 1.95005 0.00004 -0.00000 -0.00000 -0.00000 1.95004 A6 1.86886 0.00000 0.00000 -0.00000 -0.00000 1.86886 A7 1.95083 0.00000 -0.00000 0.00001 0.00001 1.95083 A8 1.95157 -0.00004 0.00000 -0.00001 -0.00001 1.95156 A9 1.95005 0.00004 -0.00000 -0.00000 -0.00000 1.95005 A10 1.87043 -0.00007 0.00000 0.00000 0.00001 1.87043 A11 1.86709 0.00008 -0.00000 0.00000 -0.00000 1.86709 A12 1.86886 0.00000 0.00000 -0.00000 -0.00000 1.86886 D1 -2.06822 0.00023 0.00000 0.00000 0.00000 -2.06822 D2 0.02880 0.00010 0.00000 0.00001 0.00001 0.02881 D3 2.12327 0.00010 0.00000 -0.00001 -0.00000 2.12327 D4 0.02880 0.00010 0.00000 0.00001 0.00001 0.02880 D5 2.12581 -0.00002 0.00000 0.00001 0.00002 2.12583 D6 -2.06290 -0.00002 0.00000 0.00000 0.00000 -2.06290 D7 2.12327 0.00010 0.00000 -0.00001 -0.00000 2.12327 D8 -2.06290 -0.00002 0.00000 0.00000 0.00000 -2.06290 D9 0.03157 -0.00002 0.00000 -0.00001 -0.00001 0.03157 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000012 0.001800 YES RMS Displacement 0.000005 0.001200 YES Predicted change in Energy=-7.034823D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0915 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5428 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0914 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0916 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0915 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0914 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0916 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.7741 -DE/DX = 0.0 ! ! A2 A(1,2,5) 107.1674 -DE/DX = -0.0001 ! ! A3 A(1,2,6) 106.9767 -DE/DX = 0.0001 ! ! A4 A(3,2,5) 111.8168 -DE/DX = 0.0 ! ! A5 A(3,2,6) 111.7294 -DE/DX = 0.0 ! ! A6 A(5,2,6) 107.078 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.7741 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.8168 -DE/DX = 0.0 ! ! A9 A(2,3,8) 111.7295 -DE/DX = 0.0 ! ! A10 A(4,3,7) 107.1675 -DE/DX = -0.0001 ! ! A11 A(4,3,8) 106.9766 -DE/DX = 0.0001 ! ! A12 A(7,3,8) 107.078 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -118.5002 -DE/DX = 0.0002 ! ! D2 D(1,2,3,7) 1.6499 -DE/DX = 0.0001 ! ! D3 D(1,2,3,8) 121.6545 -DE/DX = 0.0001 ! ! D4 D(5,2,3,4) 1.6498 -DE/DX = 0.0001 ! ! D5 D(5,2,3,7) 121.7999 -DE/DX = 0.0 ! ! D6 D(5,2,3,8) -118.1955 -DE/DX = 0.0 ! ! D7 D(6,2,3,4) 121.6543 -DE/DX = 0.0001 ! ! D8 D(6,2,3,7) -118.1956 -DE/DX = 0.0 ! ! D9 D(6,2,3,8) 1.809 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00081464 RMS(Int)= 0.00126400 Iteration 2 RMS(Cart)= 0.00000116 RMS(Int)= 0.00126400 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126400 Iteration 1 RMS(Cart)= 0.00047798 RMS(Int)= 0.00074185 Iteration 2 RMS(Cart)= 0.00028055 RMS(Int)= 0.00082689 Iteration 3 RMS(Cart)= 0.00016468 RMS(Int)= 0.00094147 Iteration 4 RMS(Cart)= 0.00009667 RMS(Int)= 0.00102379 Iteration 5 RMS(Cart)= 0.00005675 RMS(Int)= 0.00107605 Iteration 6 RMS(Cart)= 0.00003331 RMS(Int)= 0.00110787 Iteration 7 RMS(Cart)= 0.00001955 RMS(Int)= 0.00112691 Iteration 8 RMS(Cart)= 0.00001148 RMS(Int)= 0.00113821 Iteration 9 RMS(Cart)= 0.00000674 RMS(Int)= 0.00114488 Iteration 10 RMS(Cart)= 0.00000396 RMS(Int)= 0.00114881 Iteration 11 RMS(Cart)= 0.00000232 RMS(Int)= 0.00115112 Iteration 12 RMS(Cart)= 0.00000136 RMS(Int)= 0.00115248 Iteration 13 RMS(Cart)= 0.00000080 RMS(Int)= 0.00115327 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.570465 -0.867591 1.425111 2 6 0 0.000158 0.000829 1.090985 3 6 0 1.432704 -0.000829 1.663622 4 1 0 1.615773 0.867592 2.299022 5 1 0 -0.557288 0.886980 1.399582 6 1 0 -0.000484 -0.014302 -0.000473 7 1 0 1.623825 -0.886979 2.271447 8 1 0 2.185537 0.014303 0.873355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091514 0.000000 3 C 2.195643 1.542759 0.000000 4 H 2.924759 2.195642 1.091513 0.000000 5 H 1.754806 1.091440 2.194992 2.351927 0.000000 6 H 1.756494 1.091563 2.196229 2.945794 1.755704 7 H 2.351929 2.194992 1.091440 1.754806 2.943524 8 H 2.945797 2.196231 1.091563 1.756491 2.926017 6 7 8 6 H 0.000000 7 H 2.926015 0.000000 8 H 2.354375 1.755703 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.3425069 19.6259882 19.6212676 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0430033799 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.67D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000496 -0.000573 -0.001241 Rot= 1.000000 0.000048 0.000000 -0.000120 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8541335712 A.U. after 5 cycles NFock= 5 Conv=0.49D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000025302 -0.000018812 -0.000030731 2 6 -0.000040397 0.000132948 0.000106214 3 6 -0.000043986 -0.000132945 0.000104866 4 1 0.000002749 0.000018811 -0.000039624 5 1 0.000005414 0.000142584 -0.000141899 6 1 0.000012560 -0.000165045 0.000067310 7 1 0.000093790 -0.000142571 -0.000106409 8 1 -0.000055432 0.000165030 0.000040274 ------------------------------------------------------------------- Cartesian Forces: Max 0.000165045 RMS 0.000093511 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000138807 RMS 0.000067068 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 485 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01111 0.05282 0.05288 0.05298 0.15966 Eigenvalues --- 0.16000 0.16000 0.16000 0.16085 0.16619 Eigenvalues --- 0.28304 0.34630 0.34636 0.34636 0.34636 Eigenvalues --- 0.34643 0.355451000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.90205117D-06 EMin= 1.11085200D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00388147 RMS(Int)= 0.00001215 Iteration 2 RMS(Cart)= 0.00001138 RMS(Int)= 0.00000244 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000244 Iteration 1 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000072 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06266 -0.00001 0.00000 0.00001 0.00001 2.06267 R2 2.91539 -0.00000 0.00000 -0.00003 -0.00003 2.91536 R3 2.06252 0.00007 0.00000 -0.00004 -0.00004 2.06248 R4 2.06276 -0.00007 0.00000 0.00004 0.00004 2.06279 R5 2.06266 -0.00001 0.00000 0.00001 0.00001 2.06267 R6 2.06252 0.00007 0.00000 -0.00004 -0.00004 2.06248 R7 2.06275 -0.00007 0.00000 0.00004 0.00004 2.06279 A1 1.95084 -0.00001 0.00000 -0.00001 -0.00001 1.95083 A2 1.86754 0.00005 0.00000 0.00344 0.00344 1.87098 A3 1.86999 -0.00004 0.00000 -0.00344 -0.00345 1.86654 A4 1.95000 0.00007 0.00000 0.00181 0.00181 1.95181 A5 1.95161 -0.00006 0.00000 -0.00182 -0.00183 1.94978 A6 1.86886 -0.00001 0.00000 0.00003 0.00004 1.86890 A7 1.95083 -0.00001 0.00000 -0.00001 -0.00001 1.95082 A8 1.95000 0.00007 0.00000 0.00181 0.00181 1.95181 A9 1.95161 -0.00006 0.00000 -0.00182 -0.00183 1.94978 A10 1.86754 0.00005 0.00000 0.00344 0.00344 1.87098 A11 1.86998 -0.00004 0.00000 -0.00344 -0.00345 1.86654 A12 1.86886 -0.00001 0.00000 0.00004 0.00004 1.86890 D1 -2.05949 -0.00007 0.00000 0.00000 0.00000 -2.05949 D2 0.03275 0.00003 0.00000 0.00565 0.00565 0.03840 D3 2.12721 0.00003 0.00000 0.00568 0.00568 2.13289 D4 0.03275 0.00003 0.00000 0.00565 0.00565 0.03839 D5 2.12499 0.00014 0.00000 0.01129 0.01129 2.13628 D6 -2.06374 0.00013 0.00000 0.01133 0.01133 -2.05241 D7 2.12721 0.00003 0.00000 0.00568 0.00568 2.13289 D8 -2.06374 0.00013 0.00000 0.01133 0.01133 -2.05241 D9 0.03072 0.00013 0.00000 0.01136 0.01136 0.04208 Item Value Threshold Converged? Maximum Force 0.000132 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.008802 0.001800 NO RMS Displacement 0.003881 0.001200 NO Predicted change in Energy=-3.952539D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.571772 -0.866479 1.426214 2 6 0 -0.000392 0.001560 1.092386 3 6 0 1.432137 -0.001561 1.665016 4 1 0 1.615959 0.866480 2.300722 5 1 0 -0.556752 0.890213 1.395633 6 1 0 0.000897 -0.018960 0.000996 7 1 0 1.626159 -0.890212 2.268216 8 1 0 2.183525 0.018960 0.873468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091517 0.000000 3 C 2.195623 1.542742 0.000000 4 H 2.924735 2.195621 1.091516 0.000000 5 H 1.757022 1.091420 2.196247 2.353810 0.000000 6 H 1.754276 1.091584 2.194929 2.946382 1.755727 7 H 2.353812 2.196247 1.091420 1.757023 2.948968 8 H 2.946386 2.194930 1.091583 1.754274 2.922473 6 7 8 6 H 0.000000 7 H 2.922472 0.000000 8 H 2.350853 1.755726 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.3417093 19.6277687 19.6203275 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0432157620 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.67D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000586 0.000677 0.001467 Rot= 1.000000 -0.000057 0.000000 0.000141 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8541375214 A.U. after 5 cycles NFock= 5 Conv=0.96D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000121979 0.000196890 0.000304176 2 6 0.000123146 -0.000302911 -0.000302996 3 6 0.000119606 0.000302907 -0.000304313 4 1 -0.000121406 -0.000196882 0.000304540 5 1 0.000000642 0.000000714 -0.000000171 6 1 0.000000084 0.000000388 -0.000000526 7 1 -0.000000457 -0.000000703 -0.000000441 8 1 0.000000364 -0.000000404 -0.000000269 ------------------------------------------------------------------- Cartesian Forces: Max 0.000304540 RMS 0.000169535 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000302602 RMS 0.000088992 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 485 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.95D-06 DEPred=-3.95D-06 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 2.65D-02 DXNew= 5.0454D-01 7.9495D-02 Trust test= 9.99D-01 RLast= 2.65D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01112 0.05278 0.05287 0.05301 0.15964 Eigenvalues --- 0.16000 0.16000 0.16000 0.16086 0.16621 Eigenvalues --- 0.28304 0.34630 0.34636 0.34636 0.34636 Eigenvalues --- 0.34643 0.355471000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.11164653D-02 Quartic linear search produced a step of 0.00031. Iteration 1 RMS(Cart)= 0.00000539 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06267 0.00000 0.00000 0.00000 0.00000 2.06267 R2 2.91536 -0.00000 -0.00000 -0.00001 -0.00001 2.91535 R3 2.06248 0.00000 -0.00000 0.00000 0.00000 2.06249 R4 2.06279 0.00000 0.00000 0.00000 0.00000 2.06280 R5 2.06267 0.00000 0.00000 0.00000 0.00000 2.06267 R6 2.06248 0.00000 -0.00000 0.00000 0.00000 2.06248 R7 2.06279 0.00000 0.00000 0.00000 0.00000 2.06279 A1 1.95083 0.00000 -0.00000 0.00001 0.00001 1.95084 A2 1.87098 -0.00010 0.00000 0.00000 0.00000 1.87098 A3 1.86654 0.00010 -0.00000 0.00000 -0.00000 1.86654 A4 1.95181 -0.00006 0.00000 -0.00001 -0.00001 1.95180 A5 1.94978 0.00005 -0.00000 -0.00000 -0.00000 1.94978 A6 1.86890 0.00000 0.00000 -0.00000 -0.00000 1.86889 A7 1.95082 0.00000 -0.00000 0.00001 0.00001 1.95083 A8 1.95181 -0.00006 0.00000 -0.00001 -0.00001 1.95180 A9 1.94978 0.00005 -0.00000 -0.00000 -0.00000 1.94978 A10 1.87098 -0.00010 0.00000 0.00000 0.00000 1.87098 A11 1.86654 0.00010 -0.00000 0.00000 -0.00000 1.86654 A12 1.86890 0.00000 0.00000 -0.00000 -0.00000 1.86889 D1 -2.05949 0.00030 0.00000 0.00000 0.00000 -2.05949 D2 0.03840 0.00014 0.00000 0.00001 0.00001 0.03840 D3 2.13289 0.00014 0.00000 -0.00001 -0.00000 2.13289 D4 0.03839 0.00014 0.00000 0.00001 0.00001 0.03840 D5 2.13628 -0.00003 0.00000 0.00001 0.00002 2.13630 D6 -2.05241 -0.00003 0.00000 0.00000 0.00000 -2.05241 D7 2.13289 0.00014 0.00000 -0.00001 -0.00000 2.13288 D8 -2.05241 -0.00003 0.00000 0.00000 0.00000 -2.05241 D9 0.04208 -0.00003 0.00000 -0.00001 -0.00001 0.04208 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000011 0.001800 YES RMS Displacement 0.000005 0.001200 YES Predicted change in Energy=-9.264129D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0915 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5427 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0914 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0916 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0915 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0914 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0916 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.774 -DE/DX = 0.0 ! ! A2 A(1,2,5) 107.1991 -DE/DX = -0.0001 ! ! A3 A(1,2,6) 106.945 -DE/DX = 0.0001 ! ! A4 A(3,2,5) 111.8302 -DE/DX = -0.0001 ! ! A5 A(3,2,6) 111.7142 -DE/DX = 0.0001 ! ! A6 A(5,2,6) 107.0799 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.774 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.8302 -DE/DX = -0.0001 ! ! A9 A(2,3,8) 111.7143 -DE/DX = 0.0001 ! ! A10 A(4,3,7) 107.1992 -DE/DX = -0.0001 ! ! A11 A(4,3,8) 106.9448 -DE/DX = 0.0001 ! ! A12 A(7,3,8) 107.0799 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -118.0002 -DE/DX = 0.0003 ! ! D2 D(1,2,3,7) 2.1999 -DE/DX = 0.0001 ! ! D3 D(1,2,3,8) 122.2056 -DE/DX = 0.0001 ! ! D4 D(5,2,3,4) 2.1998 -DE/DX = 0.0001 ! ! D5 D(5,2,3,7) 122.3998 -DE/DX = 0.0 ! ! D6 D(5,2,3,8) -117.5944 -DE/DX = 0.0 ! ! D7 D(6,2,3,4) 122.2055 -DE/DX = 0.0001 ! ! D8 D(6,2,3,7) -117.5945 -DE/DX = 0.0 ! ! D9 D(6,2,3,8) 2.4112 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00081397 RMS(Int)= 0.00126401 Iteration 2 RMS(Cart)= 0.00000116 RMS(Int)= 0.00126400 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126400 Iteration 1 RMS(Cart)= 0.00047759 RMS(Int)= 0.00074185 Iteration 2 RMS(Cart)= 0.00028032 RMS(Int)= 0.00082690 Iteration 3 RMS(Cart)= 0.00016454 RMS(Int)= 0.00094148 Iteration 4 RMS(Cart)= 0.00009659 RMS(Int)= 0.00102380 Iteration 5 RMS(Cart)= 0.00005670 RMS(Int)= 0.00107606 Iteration 6 RMS(Cart)= 0.00003328 RMS(Int)= 0.00110788 Iteration 7 RMS(Cart)= 0.00001954 RMS(Int)= 0.00112693 Iteration 8 RMS(Cart)= 0.00001147 RMS(Int)= 0.00113822 Iteration 9 RMS(Cart)= 0.00000673 RMS(Int)= 0.00114489 Iteration 10 RMS(Cart)= 0.00000395 RMS(Int)= 0.00114882 Iteration 11 RMS(Cart)= 0.00000232 RMS(Int)= 0.00115113 Iteration 12 RMS(Cart)= 0.00000136 RMS(Int)= 0.00115249 Iteration 13 RMS(Cart)= 0.00000080 RMS(Int)= 0.00115329 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.572059 -0.865144 1.428807 2 6 0 0.000080 0.000936 1.091207 3 6 0 1.432607 -0.000937 1.663837 4 1 0 1.614380 0.865145 2.302799 5 1 0 -0.555719 0.889616 1.395403 6 1 0 -0.000315 -0.019466 -0.000186 7 1 0 1.625569 -0.889615 2.267338 8 1 0 2.185218 0.019466 0.873446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091518 0.000000 3 C 2.195627 1.542738 0.000000 4 H 2.922032 2.195625 1.091518 0.000000 5 H 1.755154 1.091420 2.195126 2.352295 0.000000 6 H 1.756156 1.091584 2.196038 2.948476 1.755725 7 H 2.352297 2.195126 1.091420 1.755154 2.946854 8 H 2.948480 2.196039 1.091584 1.756154 2.922727 6 7 8 6 H 0.000000 7 H 2.922726 0.000000 8 H 2.353997 1.755725 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.3415299 19.6255560 19.6226755 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0432385206 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.67D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000495 -0.000578 -0.001238 Rot= 1.000000 0.000048 0.000000 -0.000121 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8541407628 A.U. after 5 cycles NFock= 5 Conv=0.55D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000004521 0.000030427 0.000045291 2 6 -0.000009509 0.000059781 0.000030300 3 6 -0.000014036 -0.000059778 0.000028577 4 1 -0.000028051 -0.000030425 0.000036014 5 1 0.000005459 0.000141833 -0.000142536 6 1 0.000012477 -0.000164793 0.000068243 7 1 0.000094196 -0.000141819 -0.000106897 8 1 -0.000056014 0.000164774 0.000041008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000164793 RMS 0.000081647 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000131382 RMS 0.000063803 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 486 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01112 0.05285 0.05288 0.05295 0.15965 Eigenvalues --- 0.16000 0.16000 0.16000 0.16086 0.16621 Eigenvalues --- 0.28304 0.34630 0.34636 0.34636 0.34636 Eigenvalues --- 0.34643 0.355471000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.89875083D-06 EMin= 1.11157722D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00387808 RMS(Int)= 0.00001213 Iteration 2 RMS(Cart)= 0.00001137 RMS(Int)= 0.00000244 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000244 Iteration 1 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000072 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06267 -0.00001 0.00000 0.00001 0.00001 2.06268 R2 2.91535 -0.00000 0.00000 -0.00004 -0.00004 2.91531 R3 2.06249 0.00007 0.00000 -0.00004 -0.00004 2.06245 R4 2.06280 -0.00007 0.00000 0.00004 0.00004 2.06283 R5 2.06267 -0.00001 0.00000 0.00001 0.00001 2.06268 R6 2.06248 0.00007 0.00000 -0.00004 -0.00004 2.06245 R7 2.06279 -0.00007 0.00000 0.00004 0.00004 2.06283 A1 1.95083 -0.00002 0.00000 -0.00001 -0.00001 1.95082 A2 1.86809 0.00003 0.00000 0.00344 0.00344 1.87153 A3 1.86944 -0.00002 0.00000 -0.00344 -0.00344 1.86599 A4 1.95024 0.00006 0.00000 0.00180 0.00180 1.95204 A5 1.95134 -0.00004 0.00000 -0.00183 -0.00183 1.94951 A6 1.86889 -0.00001 0.00000 0.00004 0.00004 1.86893 A7 1.95083 -0.00002 0.00000 -0.00001 -0.00001 1.95082 A8 1.95024 0.00006 0.00000 0.00180 0.00180 1.95204 A9 1.95134 -0.00004 0.00000 -0.00183 -0.00183 1.94952 A10 1.86809 0.00003 0.00000 0.00344 0.00344 1.87153 A11 1.86943 -0.00002 0.00000 -0.00344 -0.00344 1.86599 A12 1.86889 -0.00001 0.00000 0.00004 0.00004 1.86893 D1 -2.05077 0.00000 0.00000 0.00000 0.00000 -2.05076 D2 0.04234 0.00007 0.00000 0.00564 0.00565 0.04799 D3 2.13683 0.00006 0.00000 0.00568 0.00568 2.14250 D4 0.04234 0.00007 0.00000 0.00564 0.00565 0.04799 D5 2.13545 0.00013 0.00000 0.01129 0.01129 2.14674 D6 -2.05325 0.00013 0.00000 0.01132 0.01132 -2.04193 D7 2.13683 0.00006 0.00000 0.00568 0.00568 2.14250 D8 -2.05325 0.00013 0.00000 0.01132 0.01132 -2.04193 D9 0.04124 0.00012 0.00000 0.01135 0.01135 0.05259 Item Value Threshold Converged? Maximum Force 0.000132 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.008787 0.001800 NO RMS Displacement 0.003878 0.001200 NO Predicted change in Energy=-3.951261D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.573362 -0.864026 1.429906 2 6 0 -0.000464 0.001673 1.092604 3 6 0 1.432039 -0.001673 1.665224 4 1 0 1.614566 0.864026 2.304493 5 1 0 -0.555161 0.892829 1.391448 6 1 0 0.001056 -0.024116 0.001305 7 1 0 1.627892 -0.892828 2.264089 8 1 0 2.183196 0.024116 0.873581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091521 0.000000 3 C 2.195600 1.542715 0.000000 4 H 2.922003 2.195598 1.091521 0.000000 5 H 1.757370 1.091401 2.196372 2.354188 0.000000 6 H 1.753940 1.091605 2.194731 2.949049 1.755752 7 H 2.354190 2.196372 1.091400 1.757370 2.952252 8 H 2.949052 2.194732 1.091605 1.753938 2.919152 6 7 8 6 H 0.000000 7 H 2.919152 0.000000 8 H 2.350517 1.755751 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.3405309 19.6293524 19.6200088 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0435269464 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.67D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000584 0.000682 0.001462 Rot= 1.000000 -0.000057 0.000000 0.000142 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8541447114 A.U. after 6 cycles NFock= 6 Conv=0.46D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000151752 0.000247686 0.000378782 2 6 0.000152917 -0.000380414 -0.000377577 3 6 0.000149449 0.000380410 -0.000378864 4 1 -0.000151266 -0.000247676 0.000379110 5 1 0.000000640 0.000000694 -0.000000216 6 1 0.000000056 0.000000450 -0.000000522 7 1 -0.000000426 -0.000000680 -0.000000469 8 1 0.000000382 -0.000000471 -0.000000244 ------------------------------------------------------------------- Cartesian Forces: Max 0.000380414 RMS 0.000211842 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000377755 RMS 0.000111094 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 486 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.95D-06 DEPred=-3.95D-06 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 2.65D-02 DXNew= 5.0454D-01 7.9447D-02 Trust test= 9.99D-01 RLast= 2.65D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01112 0.05275 0.05287 0.05304 0.15963 Eigenvalues --- 0.16000 0.16000 0.16000 0.16087 0.16623 Eigenvalues --- 0.28303 0.34630 0.34636 0.34636 0.34636 Eigenvalues --- 0.34643 0.355481000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.11245236D-02 Quartic linear search produced a step of 0.00028. Iteration 1 RMS(Cart)= 0.00000558 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06268 0.00000 0.00000 0.00000 0.00000 2.06268 R2 2.91531 -0.00000 -0.00000 -0.00001 -0.00001 2.91530 R3 2.06245 0.00000 -0.00000 0.00000 0.00000 2.06245 R4 2.06283 0.00000 0.00000 0.00000 0.00000 2.06284 R5 2.06268 0.00000 0.00000 0.00000 0.00000 2.06268 R6 2.06245 0.00000 -0.00000 0.00000 0.00000 2.06245 R7 2.06283 0.00000 0.00000 0.00000 0.00000 2.06284 A1 1.95082 0.00000 -0.00000 0.00001 0.00001 1.95083 A2 1.87153 -0.00012 0.00000 0.00000 0.00000 1.87154 A3 1.86599 0.00013 -0.00000 0.00000 -0.00000 1.86599 A4 1.95204 -0.00007 0.00000 -0.00001 -0.00001 1.95203 A5 1.94951 0.00007 -0.00000 -0.00000 -0.00000 1.94951 A6 1.86893 0.00000 0.00000 -0.00001 -0.00001 1.86893 A7 1.95082 0.00000 -0.00000 0.00001 0.00001 1.95083 A8 1.95204 -0.00007 0.00000 -0.00001 -0.00001 1.95203 A9 1.94952 0.00007 -0.00000 -0.00000 -0.00000 1.94951 A10 1.87153 -0.00012 0.00000 0.00000 0.00000 1.87154 A11 1.86599 0.00013 -0.00000 0.00000 -0.00000 1.86599 A12 1.86893 0.00000 0.00000 -0.00001 -0.00001 1.86893 D1 -2.05076 0.00038 0.00000 0.00000 0.00000 -2.05076 D2 0.04799 0.00017 0.00000 0.00001 0.00001 0.04800 D3 2.14250 0.00017 0.00000 -0.00001 -0.00000 2.14250 D4 0.04799 0.00017 0.00000 0.00001 0.00001 0.04800 D5 2.14674 -0.00004 0.00000 0.00001 0.00002 2.14676 D6 -2.04193 -0.00004 0.00000 0.00000 0.00000 -2.04192 D7 2.14250 0.00017 0.00000 -0.00001 -0.00000 2.14250 D8 -2.04193 -0.00004 0.00000 0.00000 0.00000 -2.04192 D9 0.05259 -0.00004 0.00000 -0.00001 -0.00001 0.05258 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000011 0.001800 YES RMS Displacement 0.000006 0.001200 YES Predicted change in Energy=-1.149184D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0915 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5427 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0914 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0916 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0915 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0914 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0916 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.7739 -DE/DX = 0.0 ! ! A2 A(1,2,5) 107.2309 -DE/DX = -0.0001 ! ! A3 A(1,2,6) 106.9135 -DE/DX = 0.0001 ! ! A4 A(3,2,5) 111.8434 -DE/DX = -0.0001 ! ! A5 A(3,2,6) 111.6989 -DE/DX = 0.0001 ! ! A6 A(5,2,6) 107.0819 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.7738 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.8434 -DE/DX = -0.0001 ! ! A9 A(2,3,8) 111.699 -DE/DX = 0.0001 ! ! A10 A(4,3,7) 107.231 -DE/DX = -0.0001 ! ! A11 A(4,3,8) 106.9133 -DE/DX = 0.0001 ! ! A12 A(7,3,8) 107.0819 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -117.5002 -DE/DX = 0.0004 ! ! D2 D(1,2,3,7) 2.7497 -DE/DX = 0.0002 ! ! D3 D(1,2,3,8) 122.7565 -DE/DX = 0.0002 ! ! D4 D(5,2,3,4) 2.7496 -DE/DX = 0.0002 ! ! D5 D(5,2,3,7) 122.9994 -DE/DX = 0.0 ! ! D6 D(5,2,3,8) -116.9937 -DE/DX = 0.0 ! ! D7 D(6,2,3,4) 122.7563 -DE/DX = 0.0002 ! ! D8 D(6,2,3,7) -116.9939 -DE/DX = 0.0 ! ! D9 D(6,2,3,8) 3.013 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00081329 RMS(Int)= 0.00126401 Iteration 2 RMS(Cart)= 0.00000116 RMS(Int)= 0.00126401 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126401 Iteration 1 RMS(Cart)= 0.00047719 RMS(Int)= 0.00074186 Iteration 2 RMS(Cart)= 0.00028009 RMS(Int)= 0.00082690 Iteration 3 RMS(Cart)= 0.00016441 RMS(Int)= 0.00094148 Iteration 4 RMS(Cart)= 0.00009651 RMS(Int)= 0.00102381 Iteration 5 RMS(Cart)= 0.00005665 RMS(Int)= 0.00107607 Iteration 6 RMS(Cart)= 0.00003326 RMS(Int)= 0.00110790 Iteration 7 RMS(Cart)= 0.00001952 RMS(Int)= 0.00112694 Iteration 8 RMS(Cart)= 0.00001146 RMS(Int)= 0.00113824 Iteration 9 RMS(Cart)= 0.00000673 RMS(Int)= 0.00114491 Iteration 10 RMS(Cart)= 0.00000395 RMS(Int)= 0.00114884 Iteration 11 RMS(Cart)= 0.00000232 RMS(Int)= 0.00115115 Iteration 12 RMS(Cart)= 0.00000136 RMS(Int)= 0.00115251 Iteration 13 RMS(Cart)= 0.00000080 RMS(Int)= 0.00115330 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.573644 -0.862681 1.432494 2 6 0 0.000007 0.001044 1.091429 3 6 0 1.432508 -0.001045 1.664048 4 1 0 1.612986 0.862682 2.306562 5 1 0 -0.554137 0.892228 1.391218 6 1 0 -0.000153 -0.024625 0.000125 7 1 0 1.627308 -0.892227 2.263216 8 1 0 2.184885 0.024626 0.873560 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091523 0.000000 3 C 2.195604 1.542711 0.000000 4 H 2.919284 2.195603 1.091522 0.000000 5 H 1.755503 1.091401 2.195251 2.352690 0.000000 6 H 1.755822 1.091606 2.195840 2.951133 1.755750 7 H 2.352692 2.195251 1.091401 1.755503 2.950146 8 H 2.951136 2.195841 1.091606 1.755820 2.919408 6 7 8 6 H 0.000000 7 H 2.919408 0.000000 8 H 2.353658 1.755749 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.3403125 19.6252610 19.6242345 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0435467739 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.67D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000493 -0.000582 -0.001234 Rot= 1.000000 0.000049 0.000000 -0.000122 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8541495390 A.U. after 5 cycles NFock= 5 Conv=0.77D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000034120 0.000080091 0.000120669 2 6 0.000021022 -0.000014192 -0.000044996 3 6 0.000015747 0.000014195 -0.000047018 4 1 -0.000058570 -0.000080087 0.000111028 5 1 0.000005439 0.000141172 -0.000143126 6 1 0.000012386 -0.000164531 0.000069074 7 1 0.000094617 -0.000141157 -0.000107306 8 1 -0.000056522 0.000164508 0.000041674 ------------------------------------------------------------------- Cartesian Forces: Max 0.000164531 RMS 0.000090015 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000123948 RMS 0.000067974 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 487 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01112 0.05288 0.05288 0.05292 0.15965 Eigenvalues --- 0.16000 0.16000 0.16000 0.16087 0.16624 Eigenvalues --- 0.28303 0.34630 0.34636 0.34636 0.34636 Eigenvalues --- 0.34643 0.355481000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.89387073D-06 EMin= 1.11238882D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00387417 RMS(Int)= 0.00001211 Iteration 2 RMS(Cart)= 0.00001135 RMS(Int)= 0.00000243 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000243 Iteration 1 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000072 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06268 -0.00001 0.00000 0.00001 0.00001 2.06269 R2 2.91530 -0.00000 0.00000 -0.00005 -0.00005 2.91525 R3 2.06245 0.00007 0.00000 -0.00004 -0.00004 2.06241 R4 2.06284 -0.00007 0.00000 0.00004 0.00004 2.06288 R5 2.06268 -0.00001 0.00000 0.00001 0.00001 2.06269 R6 2.06245 0.00007 0.00000 -0.00004 -0.00004 2.06241 R7 2.06284 -0.00007 0.00000 0.00004 0.00004 2.06288 A1 1.95083 -0.00002 0.00000 -0.00001 -0.00001 1.95082 A2 1.86865 0.00000 0.00000 0.00344 0.00344 1.87209 A3 1.86889 0.00001 0.00000 -0.00344 -0.00344 1.86545 A4 1.95047 0.00004 0.00000 0.00180 0.00179 1.95226 A5 1.95107 -0.00003 0.00000 -0.00183 -0.00183 1.94924 A6 1.86893 -0.00001 0.00000 0.00004 0.00004 1.86897 A7 1.95083 -0.00002 0.00000 -0.00001 -0.00001 1.95082 A8 1.95047 0.00004 0.00000 0.00180 0.00179 1.95226 A9 1.95108 -0.00003 0.00000 -0.00183 -0.00183 1.94925 A10 1.86865 0.00000 0.00000 0.00344 0.00344 1.87209 A11 1.86889 0.00001 0.00000 -0.00344 -0.00344 1.86545 A12 1.86893 -0.00001 0.00000 0.00004 0.00004 1.86897 D1 -2.04204 0.00008 0.00000 0.00000 0.00000 -2.04204 D2 0.05194 0.00010 0.00000 0.00564 0.00564 0.05758 D3 2.14644 0.00010 0.00000 0.00567 0.00567 2.15211 D4 0.05194 0.00010 0.00000 0.00564 0.00564 0.05758 D5 2.14592 0.00012 0.00000 0.01128 0.01128 2.15720 D6 -2.04276 0.00012 0.00000 0.01131 0.01131 -2.03145 D7 2.14644 0.00010 0.00000 0.00567 0.00567 2.15211 D8 -2.04276 0.00012 0.00000 0.01131 0.01131 -2.03145 D9 0.05174 0.00012 0.00000 0.01134 0.01134 0.06308 Item Value Threshold Converged? Maximum Force 0.000132 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.008772 0.001800 NO RMS Displacement 0.003874 0.001200 NO Predicted change in Energy=-3.949191D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.574944 -0.861556 1.433589 2 6 0 -0.000533 0.001786 1.092822 3 6 0 1.431939 -0.001786 1.665429 4 1 0 1.613174 0.861557 2.308252 5 1 0 -0.553559 0.895421 1.387258 6 1 0 0.001209 -0.029267 0.001637 7 1 0 1.629620 -0.895420 2.259949 8 1 0 2.182856 0.029268 0.873717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091527 0.000000 3 C 2.195571 1.542682 0.000000 4 H 2.919249 2.195570 1.091526 0.000000 5 H 1.757718 1.091382 2.196489 2.354593 0.000000 6 H 1.753609 1.091627 2.194526 2.951689 1.755779 7 H 2.354596 2.196489 1.091381 1.757718 2.955499 8 H 2.951693 2.194528 1.091627 1.753606 2.915805 6 7 8 6 H 0.000000 7 H 2.915804 0.000000 8 H 2.350220 1.755779 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.3390948 19.6310777 19.6198206 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0439042370 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.67D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000582 0.000686 0.001456 Rot= 1.000000 -0.000057 0.000000 0.000143 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8541534853 A.U. after 5 cycles NFock= 5 Conv=0.81D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000181214 0.000298906 0.000452654 2 6 0.000182348 -0.000458626 -0.000451468 3 6 0.000179064 0.000458622 -0.000452681 4 1 -0.000180844 -0.000298893 0.000452934 5 1 0.000000630 0.000000709 -0.000000245 6 1 0.000000030 0.000000515 -0.000000504 7 1 -0.000000402 -0.000000692 -0.000000479 8 1 0.000000388 -0.000000539 -0.000000210 ------------------------------------------------------------------- Cartesian Forces: Max 0.000458626 RMS 0.000254051 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000452553 RMS 0.000133091 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 487 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.95D-06 DEPred=-3.95D-06 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 2.65D-02 DXNew= 5.0454D-01 7.9388D-02 Trust test= 9.99D-01 RLast= 2.65D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01113 0.05272 0.05288 0.05308 0.15963 Eigenvalues --- 0.16000 0.16000 0.16000 0.16088 0.16626 Eigenvalues --- 0.28303 0.34630 0.34636 0.34636 0.34636 Eigenvalues --- 0.34643 0.355501000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.11336420D-02 Quartic linear search produced a step of 0.00023. Iteration 1 RMS(Cart)= 0.00000576 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06269 0.00000 0.00000 0.00000 0.00000 2.06269 R2 2.91525 -0.00000 -0.00000 -0.00001 -0.00001 2.91524 R3 2.06241 0.00000 -0.00000 0.00000 0.00000 2.06241 R4 2.06288 0.00000 0.00000 0.00000 0.00000 2.06288 R5 2.06269 0.00000 0.00000 0.00000 0.00000 2.06269 R6 2.06241 0.00000 -0.00000 0.00000 0.00000 2.06241 R7 2.06288 0.00000 0.00000 0.00000 0.00000 2.06288 A1 1.95082 0.00000 -0.00000 0.00001 0.00001 1.95083 A2 1.87209 -0.00015 0.00000 0.00000 0.00000 1.87209 A3 1.86545 0.00015 -0.00000 0.00000 -0.00000 1.86545 A4 1.95226 -0.00008 0.00000 -0.00001 -0.00001 1.95225 A5 1.94924 0.00008 -0.00000 -0.00000 -0.00000 1.94924 A6 1.86897 0.00000 0.00000 -0.00001 -0.00001 1.86896 A7 1.95082 0.00000 -0.00000 0.00001 0.00001 1.95083 A8 1.95226 -0.00008 0.00000 -0.00001 -0.00001 1.95225 A9 1.94925 0.00008 -0.00000 -0.00000 -0.00000 1.94924 A10 1.87209 -0.00015 0.00000 0.00000 0.00000 1.87209 A11 1.86545 0.00015 -0.00000 0.00000 -0.00000 1.86544 A12 1.86897 0.00000 0.00000 -0.00001 -0.00001 1.86896 D1 -2.04204 0.00045 0.00000 0.00000 0.00000 -2.04204 D2 0.05758 0.00020 0.00000 0.00001 0.00001 0.05759 D3 2.15211 0.00020 0.00000 -0.00001 -0.00000 2.15211 D4 0.05758 0.00020 0.00000 0.00001 0.00001 0.05759 D5 2.15720 -0.00004 0.00000 0.00002 0.00002 2.15722 D6 -2.03145 -0.00004 0.00000 0.00000 0.00000 -2.03145 D7 2.15211 0.00020 0.00000 -0.00001 -0.00000 2.15211 D8 -2.03145 -0.00004 0.00000 0.00000 0.00000 -2.03145 D9 0.06308 -0.00004 0.00000 -0.00001 -0.00001 0.06307 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000010 0.001800 YES RMS Displacement 0.000006 0.001200 YES Predicted change in Energy=-1.370799D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0915 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5427 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0914 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0916 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0915 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0914 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0916 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.7736 -DE/DX = 0.0 ! ! A2 A(1,2,5) 107.2627 -DE/DX = -0.0001 ! ! A3 A(1,2,6) 106.8823 -DE/DX = 0.0002 ! ! A4 A(3,2,5) 111.8563 -DE/DX = -0.0001 ! ! A5 A(3,2,6) 111.6834 -DE/DX = 0.0001 ! ! A6 A(5,2,6) 107.0841 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.7735 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.8563 -DE/DX = -0.0001 ! ! A9 A(2,3,8) 111.6836 -DE/DX = 0.0001 ! ! A10 A(4,3,7) 107.2628 -DE/DX = -0.0001 ! ! A11 A(4,3,8) 106.8821 -DE/DX = 0.0002 ! ! A12 A(7,3,8) 107.0841 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -117.0002 -DE/DX = 0.0005 ! ! D2 D(1,2,3,7) 3.2992 -DE/DX = 0.0002 ! ! D3 D(1,2,3,8) 123.3071 -DE/DX = 0.0002 ! ! D4 D(5,2,3,4) 3.2992 -DE/DX = 0.0002 ! ! D5 D(5,2,3,7) 123.5986 -DE/DX = 0.0 ! ! D6 D(5,2,3,8) -116.3936 -DE/DX = 0.0 ! ! D7 D(6,2,3,4) 123.3069 -DE/DX = 0.0002 ! ! D8 D(6,2,3,7) -116.3937 -DE/DX = 0.0 ! ! D9 D(6,2,3,8) 3.6141 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00081261 RMS(Int)= 0.00126401 Iteration 2 RMS(Cart)= 0.00000116 RMS(Int)= 0.00126401 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126401 Iteration 1 RMS(Cart)= 0.00047679 RMS(Int)= 0.00074187 Iteration 2 RMS(Cart)= 0.00027986 RMS(Int)= 0.00082691 Iteration 3 RMS(Cart)= 0.00016427 RMS(Int)= 0.00094149 Iteration 4 RMS(Cart)= 0.00009643 RMS(Int)= 0.00102382 Iteration 5 RMS(Cart)= 0.00005661 RMS(Int)= 0.00107608 Iteration 6 RMS(Cart)= 0.00003323 RMS(Int)= 0.00110791 Iteration 7 RMS(Cart)= 0.00001951 RMS(Int)= 0.00112695 Iteration 8 RMS(Cart)= 0.00001145 RMS(Int)= 0.00113825 Iteration 9 RMS(Cart)= 0.00000672 RMS(Int)= 0.00114492 Iteration 10 RMS(Cart)= 0.00000395 RMS(Int)= 0.00114885 Iteration 11 RMS(Cart)= 0.00000232 RMS(Int)= 0.00115116 Iteration 12 RMS(Cart)= 0.00000136 RMS(Int)= 0.00115252 Iteration 13 RMS(Cart)= 0.00000080 RMS(Int)= 0.00115332 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.575220 -0.860202 1.436172 2 6 0 -0.000064 0.001153 1.091649 3 6 0 1.432407 -0.001153 1.664256 4 1 0 1.611593 0.860203 2.310313 5 1 0 -0.552543 0.894816 1.387027 6 1 0 0.000004 -0.029780 0.000459 7 1 0 1.629043 -0.894815 2.259081 8 1 0 2.184541 0.029781 0.873694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091528 0.000000 3 C 2.195576 1.542678 0.000000 4 H 2.916516 2.195574 1.091527 0.000000 5 H 1.755853 1.091382 2.195368 2.353112 0.000000 6 H 1.755493 1.091628 2.195636 2.953763 1.755777 7 H 2.353115 2.195368 1.091382 1.755853 2.953400 8 H 2.953766 2.195637 1.091628 1.755490 2.916063 6 7 8 6 H 0.000000 7 H 2.916063 0.000000 8 H 2.353357 1.755777 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.3388280 19.6259346 19.6250955 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0439199557 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.67D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000492 -0.000586 -0.001231 Rot= 1.000000 0.000049 0.000000 -0.000122 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8541598916 A.U. after 5 cycles NFock= 5 Conv=0.70D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000063351 0.000130293 0.000195260 2 6 0.000051276 -0.000088887 -0.000119535 3 6 0.000045207 0.000088891 -0.000121874 4 1 -0.000088812 -0.000130285 0.000185220 5 1 0.000005459 0.000140434 -0.000143729 6 1 0.000012291 -0.000164260 0.000069999 7 1 0.000095018 -0.000140419 -0.000107751 8 1 -0.000057089 0.000164233 0.000042410 ------------------------------------------------------------------- Cartesian Forces: Max 0.000195260 RMS 0.000114151 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000153787 RMS 0.000078320 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 488 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01113 0.05288 0.05289 0.05291 0.15965 Eigenvalues --- 0.16000 0.16000 0.16000 0.16088 0.16626 Eigenvalues --- 0.28303 0.34630 0.34636 0.34636 0.34636 Eigenvalues --- 0.34643 0.355501000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.88778610D-06 EMin= 1.11330652D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00386978 RMS(Int)= 0.00001208 Iteration 2 RMS(Cart)= 0.00001133 RMS(Int)= 0.00000243 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000243 Iteration 1 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000072 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06269 -0.00001 0.00000 0.00001 0.00001 2.06270 R2 2.91524 -0.00001 0.00000 -0.00007 -0.00007 2.91517 R3 2.06241 0.00007 0.00000 -0.00004 -0.00004 2.06238 R4 2.06288 -0.00007 0.00000 0.00004 0.00004 2.06292 R5 2.06269 -0.00001 0.00000 0.00001 0.00001 2.06270 R6 2.06241 0.00007 0.00000 -0.00004 -0.00004 2.06238 R7 2.06288 -0.00007 0.00000 0.00004 0.00004 2.06292 A1 1.95083 -0.00002 0.00000 -0.00001 -0.00002 1.95081 A2 1.86921 -0.00002 0.00000 0.00344 0.00344 1.87264 A3 1.86835 0.00004 0.00000 -0.00343 -0.00344 1.86491 A4 1.95069 0.00003 0.00000 0.00179 0.00179 1.95248 A5 1.95080 -0.00002 0.00000 -0.00183 -0.00183 1.94897 A6 1.86897 -0.00001 0.00000 0.00004 0.00004 1.86901 A7 1.95083 -0.00002 0.00000 -0.00001 -0.00002 1.95081 A8 1.95069 0.00003 0.00000 0.00179 0.00179 1.95248 A9 1.95081 -0.00002 0.00000 -0.00183 -0.00183 1.94898 A10 1.86921 -0.00002 0.00000 0.00344 0.00344 1.87264 A11 1.86834 0.00004 0.00000 -0.00343 -0.00344 1.86491 A12 1.86897 -0.00001 0.00000 0.00004 0.00005 1.86901 D1 -2.03331 0.00015 0.00000 0.00000 0.00000 -2.03331 D2 0.06153 0.00014 0.00000 0.00564 0.00564 0.06717 D3 2.15605 0.00013 0.00000 0.00567 0.00566 2.16172 D4 0.06153 0.00014 0.00000 0.00564 0.00564 0.06717 D5 2.15637 0.00012 0.00000 0.01127 0.01128 2.16765 D6 -2.03229 0.00011 0.00000 0.01130 0.01130 -2.02099 D7 2.15605 0.00013 0.00000 0.00567 0.00566 2.16171 D8 -2.03229 0.00011 0.00000 0.01130 0.01130 -2.02099 D9 0.06223 0.00011 0.00000 0.01133 0.01133 0.07356 Item Value Threshold Converged? Maximum Force 0.000131 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.008754 0.001800 NO RMS Displacement 0.003869 0.001200 NO Predicted change in Energy=-3.946516D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.576517 -0.859071 1.437262 2 6 0 -0.000598 0.001899 1.093037 3 6 0 1.431837 -0.001899 1.665630 4 1 0 1.611781 0.859071 2.311997 5 1 0 -0.551945 0.897989 1.383062 6 1 0 0.001356 -0.034413 0.001993 7 1 0 1.631342 -0.897988 2.255797 8 1 0 2.182505 0.034414 0.873873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091532 0.000000 3 C 2.195537 1.542643 0.000000 4 H 2.916475 2.195535 1.091531 0.000000 5 H 1.758067 1.091363 2.196596 2.355025 0.000000 6 H 1.753281 1.091650 2.194316 2.954302 1.755809 7 H 2.355028 2.196596 1.091363 1.758067 2.958706 8 H 2.954306 2.194317 1.091650 1.753279 2.912430 6 7 8 6 H 0.000000 7 H 2.912430 0.000000 8 H 2.349963 1.755809 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.3374113 19.6329497 19.6197699 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0443528683 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.67D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000579 0.000691 0.001450 Rot= 1.000000 -0.000058 0.000000 0.000144 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8541638349 A.U. after 5 cycles NFock= 5 Conv=0.88D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000210345 0.000350551 0.000525697 2 6 0.000211395 -0.000537484 -0.000524502 3 6 0.000208367 0.000537480 -0.000525612 4 1 -0.000210092 -0.000350537 0.000525928 5 1 0.000000600 0.000000722 -0.000000276 6 1 -0.000000001 0.000000575 -0.000000543 7 1 -0.000000361 -0.000000704 -0.000000477 8 1 0.000000438 -0.000000605 -0.000000214 ------------------------------------------------------------------- Cartesian Forces: Max 0.000537484 RMS 0.000296110 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000526930 RMS 0.000154965 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 488 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.94D-06 DEPred=-3.95D-06 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 2.64D-02 DXNew= 5.0454D-01 7.9318D-02 Trust test= 9.99D-01 RLast= 2.64D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01114 0.05270 0.05288 0.05311 0.15963 Eigenvalues --- 0.16000 0.16000 0.16000 0.16089 0.16628 Eigenvalues --- 0.28303 0.34629 0.34636 0.34636 0.34636 Eigenvalues --- 0.34643 0.355511000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.11437924D-02 Quartic linear search produced a step of 0.00018. Iteration 1 RMS(Cart)= 0.00000597 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06270 0.00000 0.00000 0.00000 0.00000 2.06270 R2 2.91517 -0.00000 -0.00000 -0.00001 -0.00001 2.91517 R3 2.06238 0.00000 -0.00000 0.00000 0.00000 2.06238 R4 2.06292 0.00000 0.00000 0.00000 0.00000 2.06292 R5 2.06270 0.00000 0.00000 0.00000 0.00000 2.06270 R6 2.06238 0.00000 -0.00000 0.00000 0.00000 2.06238 R7 2.06292 0.00000 0.00000 0.00000 0.00000 2.06292 A1 1.95081 0.00000 -0.00000 0.00001 0.00001 1.95082 A2 1.87264 -0.00017 0.00000 0.00000 0.00000 1.87265 A3 1.86491 0.00018 -0.00000 -0.00000 -0.00000 1.86491 A4 1.95248 -0.00010 0.00000 -0.00001 -0.00001 1.95247 A5 1.94897 0.00009 -0.00000 -0.00000 -0.00000 1.94897 A6 1.86901 0.00000 0.00000 -0.00001 -0.00001 1.86900 A7 1.95081 0.00000 -0.00000 0.00001 0.00001 1.95082 A8 1.95248 -0.00010 0.00000 -0.00001 -0.00001 1.95247 A9 1.94898 0.00009 -0.00000 -0.00000 -0.00000 1.94897 A10 1.87264 -0.00017 0.00000 0.00000 0.00000 1.87265 A11 1.86491 0.00018 -0.00000 -0.00000 -0.00000 1.86491 A12 1.86901 0.00000 0.00000 -0.00001 -0.00001 1.86900 D1 -2.03331 0.00053 0.00000 0.00000 0.00000 -2.03331 D2 0.06717 0.00024 0.00000 0.00001 0.00001 0.06718 D3 2.16172 0.00024 0.00000 -0.00001 -0.00001 2.16171 D4 0.06717 0.00024 0.00000 0.00001 0.00001 0.06718 D5 2.16765 -0.00005 0.00000 0.00002 0.00002 2.16767 D6 -2.02099 -0.00005 0.00000 0.00000 0.00000 -2.02098 D7 2.16171 0.00024 0.00000 -0.00001 -0.00001 2.16171 D8 -2.02099 -0.00005 0.00000 0.00000 0.00000 -2.02099 D9 0.07356 -0.00005 0.00000 -0.00001 -0.00001 0.07355 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000011 0.001800 YES RMS Displacement 0.000006 0.001200 YES Predicted change in Energy=-1.591123D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0915 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5426 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0914 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0917 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0915 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0914 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0916 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.7733 -DE/DX = 0.0 ! ! A2 A(1,2,5) 107.2945 -DE/DX = -0.0002 ! ! A3 A(1,2,6) 106.8515 -DE/DX = 0.0002 ! ! A4 A(3,2,5) 111.8688 -DE/DX = -0.0001 ! ! A5 A(3,2,6) 111.6679 -DE/DX = 0.0001 ! ! A6 A(5,2,6) 107.0864 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.7732 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.8689 -DE/DX = -0.0001 ! ! A9 A(2,3,8) 111.6681 -DE/DX = 0.0001 ! ! A10 A(4,3,7) 107.2946 -DE/DX = -0.0002 ! ! A11 A(4,3,8) 106.8513 -DE/DX = 0.0002 ! ! A12 A(7,3,8) 107.0864 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -116.5002 -DE/DX = 0.0005 ! ! D2 D(1,2,3,7) 3.8486 -DE/DX = 0.0002 ! ! D3 D(1,2,3,8) 123.8573 -DE/DX = 0.0002 ! ! D4 D(5,2,3,4) 3.8485 -DE/DX = 0.0002 ! ! D5 D(5,2,3,7) 124.1972 -DE/DX = -0.0001 ! ! D6 D(5,2,3,8) -115.794 -DE/DX = -0.0001 ! ! D7 D(6,2,3,4) 123.8571 -DE/DX = 0.0002 ! ! D8 D(6,2,3,7) -115.7942 -DE/DX = -0.0001 ! ! D9 D(6,2,3,8) 4.2146 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00081193 RMS(Int)= 0.00126402 Iteration 2 RMS(Cart)= 0.00000117 RMS(Int)= 0.00126402 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126402 Iteration 1 RMS(Cart)= 0.00047639 RMS(Int)= 0.00074187 Iteration 2 RMS(Cart)= 0.00027962 RMS(Int)= 0.00082692 Iteration 3 RMS(Cart)= 0.00016414 RMS(Int)= 0.00094150 Iteration 4 RMS(Cart)= 0.00009635 RMS(Int)= 0.00102383 Iteration 5 RMS(Cart)= 0.00005656 RMS(Int)= 0.00107610 Iteration 6 RMS(Cart)= 0.00003320 RMS(Int)= 0.00110793 Iteration 7 RMS(Cart)= 0.00001949 RMS(Int)= 0.00112697 Iteration 8 RMS(Cart)= 0.00001144 RMS(Int)= 0.00113827 Iteration 9 RMS(Cart)= 0.00000672 RMS(Int)= 0.00114494 Iteration 10 RMS(Cart)= 0.00000394 RMS(Int)= 0.00114887 Iteration 11 RMS(Cart)= 0.00000232 RMS(Int)= 0.00115118 Iteration 12 RMS(Cart)= 0.00000136 RMS(Int)= 0.00115254 Iteration 13 RMS(Cart)= 0.00000080 RMS(Int)= 0.00115334 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.576787 -0.857708 1.439841 2 6 0 -0.000130 0.001261 1.091868 3 6 0 1.432304 -0.001261 1.664461 4 1 0 1.610199 0.857709 2.314051 5 1 0 -0.550936 0.897379 1.382830 6 1 0 0.000154 -0.034929 0.000818 7 1 0 1.630772 -0.897379 2.254933 8 1 0 2.184186 0.034930 0.873850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091533 0.000000 3 C 2.195541 1.542639 0.000000 4 H 2.913727 2.195540 1.091533 0.000000 5 H 1.756204 1.091364 2.195475 2.353562 0.000000 6 H 1.755168 1.091651 2.195426 2.956366 1.755807 7 H 2.353564 2.195476 1.091364 1.756203 2.956615 8 H 2.956369 2.195427 1.091651 1.755165 2.912691 6 7 8 6 H 0.000000 7 H 2.912692 0.000000 8 H 2.353096 1.755807 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.3370968 19.6277778 19.6250635 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0443618524 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.67D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000491 -0.000591 -0.001227 Rot= 1.000000 0.000049 0.000000 -0.000123 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8541718110 A.U. after 5 cycles NFock= 5 Conv=0.79D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000092246 0.000180893 0.000269035 2 6 0.000081176 -0.000164222 -0.000193259 3 6 0.000074363 0.000164226 -0.000195895 4 1 -0.000118735 -0.000180881 0.000258589 5 1 0.000005467 0.000139705 -0.000144313 6 1 0.000012198 -0.000163981 0.000070893 7 1 0.000095415 -0.000139689 -0.000108174 8 1 -0.000057637 0.000163949 0.000043123 ------------------------------------------------------------------- Cartesian Forces: Max 0.000269035 RMS 0.000146329 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000228024 RMS 0.000092709 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 489 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01114 0.05287 0.05288 0.05294 0.15965 Eigenvalues --- 0.16000 0.16000 0.16000 0.16088 0.16628 Eigenvalues --- 0.28303 0.34629 0.34636 0.34636 0.34636 Eigenvalues --- 0.34643 0.355511000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.88020244D-06 EMin= 1.11432743D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00386486 RMS(Int)= 0.00001205 Iteration 2 RMS(Cart)= 0.00001130 RMS(Int)= 0.00000242 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000242 Iteration 1 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000072 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06270 -0.00001 0.00000 0.00001 0.00001 2.06271 R2 2.91517 -0.00001 0.00000 -0.00008 -0.00008 2.91509 R3 2.06238 0.00007 0.00000 -0.00003 -0.00003 2.06234 R4 2.06292 -0.00007 0.00000 0.00004 0.00004 2.06296 R5 2.06270 -0.00001 0.00000 0.00001 0.00001 2.06271 R6 2.06238 0.00007 0.00000 -0.00003 -0.00003 2.06234 R7 2.06292 -0.00007 0.00000 0.00004 0.00004 2.06296 A1 1.95082 -0.00002 0.00000 -0.00001 -0.00002 1.95080 A2 1.86976 -0.00005 0.00000 0.00344 0.00343 1.87320 A3 1.86781 0.00006 0.00000 -0.00343 -0.00343 1.86438 A4 1.95091 0.00002 0.00000 0.00178 0.00178 1.95269 A5 1.95053 -0.00000 0.00000 -0.00183 -0.00183 1.94870 A6 1.86901 -0.00001 0.00000 0.00005 0.00005 1.86905 A7 1.95082 -0.00002 0.00000 -0.00001 -0.00002 1.95080 A8 1.95091 0.00002 0.00000 0.00178 0.00178 1.95269 A9 1.95054 -0.00000 0.00000 -0.00183 -0.00183 1.94870 A10 1.86976 -0.00005 0.00000 0.00344 0.00343 1.87320 A11 1.86781 0.00006 0.00000 -0.00343 -0.00343 1.86437 A12 1.86901 -0.00001 0.00000 0.00005 0.00005 1.86905 D1 -2.02459 0.00023 0.00000 0.00000 0.00000 -2.02458 D2 0.07112 0.00017 0.00000 0.00563 0.00563 0.07675 D3 2.16566 0.00017 0.00000 0.00566 0.00566 2.17131 D4 0.07112 0.00017 0.00000 0.00563 0.00563 0.07675 D5 2.16682 0.00011 0.00000 0.01126 0.01127 2.17809 D6 -2.02182 0.00011 0.00000 0.01129 0.01129 -2.01053 D7 2.16565 0.00017 0.00000 0.00566 0.00566 2.17131 D8 -2.02183 0.00011 0.00000 0.01129 0.01129 -2.01054 D9 0.07271 0.00010 0.00000 0.01132 0.01131 0.08402 Item Value Threshold Converged? Maximum Force 0.000131 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.008736 0.001800 NO RMS Displacement 0.003865 0.001200 NO Predicted change in Energy=-3.943088D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.578081 -0.856570 1.440926 2 6 0 -0.000659 0.002012 1.093252 3 6 0 1.431734 -0.002012 1.665828 4 1 0 1.610389 0.856571 2.315729 5 1 0 -0.550318 0.900531 1.378862 6 1 0 0.001496 -0.039552 0.002372 7 1 0 1.633060 -0.900530 2.251633 8 1 0 2.182142 0.039553 0.874051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091538 0.000000 3 C 2.195496 1.542598 0.000000 4 H 2.913680 2.195495 1.091537 0.000000 5 H 1.758416 1.091346 2.196694 2.355485 0.000000 6 H 1.752959 1.091673 2.194100 2.956889 1.755841 7 H 2.355488 2.196695 1.091346 1.758416 2.961873 8 H 2.956892 2.194101 1.091673 1.752956 2.909030 6 7 8 6 H 0.000000 7 H 2.909031 0.000000 8 H 2.349745 1.755842 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.3354739 19.6349590 19.6198502 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0448666593 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.67D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000577 0.000695 0.001444 Rot= 1.000000 -0.000058 0.000000 0.000145 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8541757506 A.U. after 5 cycles NFock= 5 Conv=0.89D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000239081 0.000402565 0.000597846 2 6 0.000240080 -0.000616885 -0.000596661 3 6 0.000237326 0.000616881 -0.000597660 4 1 -0.000239009 -0.000402548 0.000598004 5 1 0.000000589 0.000000720 -0.000000311 6 1 -0.000000026 0.000000635 -0.000000536 7 1 -0.000000331 -0.000000701 -0.000000492 8 1 0.000000452 -0.000000669 -0.000000189 ------------------------------------------------------------------- Cartesian Forces: Max 0.000616885 RMS 0.000337989 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000600816 RMS 0.000176695 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 489 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.94D-06 DEPred=-3.94D-06 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 2.64D-02 DXNew= 5.0454D-01 7.9237D-02 Trust test= 9.99D-01 RLast= 2.64D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01115 0.05267 0.05288 0.05314 0.15962 Eigenvalues --- 0.16000 0.16000 0.16000 0.16089 0.16630 Eigenvalues --- 0.28302 0.34629 0.34636 0.34636 0.34636 Eigenvalues --- 0.34643 0.355531000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.11548857D-02 Quartic linear search produced a step of 0.00015. Iteration 1 RMS(Cart)= 0.00000623 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06271 0.00000 0.00000 0.00000 0.00000 2.06271 R2 2.91509 -0.00000 -0.00000 -0.00001 -0.00001 2.91508 R3 2.06234 0.00000 -0.00000 0.00000 0.00000 2.06235 R4 2.06296 0.00000 0.00000 0.00000 0.00000 2.06296 R5 2.06271 0.00000 0.00000 0.00000 0.00000 2.06271 R6 2.06234 0.00000 -0.00000 0.00000 0.00000 2.06234 R7 2.06296 0.00000 0.00000 0.00000 0.00000 2.06296 A1 1.95080 0.00000 -0.00000 0.00001 0.00001 1.95082 A2 1.87320 -0.00020 0.00000 0.00000 0.00000 1.87320 A3 1.86438 0.00020 -0.00000 -0.00000 -0.00000 1.86438 A4 1.95269 -0.00011 0.00000 -0.00001 -0.00001 1.95268 A5 1.94870 0.00011 -0.00000 -0.00000 -0.00000 1.94870 A6 1.86905 0.00000 0.00000 -0.00001 -0.00001 1.86905 A7 1.95080 0.00000 -0.00000 0.00001 0.00001 1.95082 A8 1.95269 -0.00011 0.00000 -0.00001 -0.00001 1.95269 A9 1.94870 0.00011 -0.00000 -0.00000 -0.00000 1.94870 A10 1.87320 -0.00020 0.00000 0.00000 0.00000 1.87320 A11 1.86437 0.00020 -0.00000 -0.00000 -0.00000 1.86437 A12 1.86905 0.00000 0.00000 -0.00001 -0.00001 1.86905 D1 -2.02458 0.00060 0.00000 0.00000 0.00000 -2.02458 D2 0.07675 0.00027 0.00000 0.00001 0.00001 0.07676 D3 2.17131 0.00027 0.00000 -0.00001 -0.00001 2.17131 D4 0.07675 0.00027 0.00000 0.00001 0.00001 0.07676 D5 2.17809 -0.00006 0.00000 0.00002 0.00002 2.17811 D6 -2.01053 -0.00006 0.00000 0.00000 0.00000 -2.01053 D7 2.17131 0.00027 0.00000 -0.00001 -0.00001 2.17130 D8 -2.01054 -0.00006 0.00000 0.00000 0.00000 -2.01053 D9 0.08402 -0.00006 0.00000 -0.00001 -0.00001 0.08401 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000012 0.001800 YES RMS Displacement 0.000006 0.001200 YES Predicted change in Energy=-1.810451D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0915 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5426 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0913 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0917 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0915 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0913 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0917 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.7729 -DE/DX = 0.0 ! ! A2 A(1,2,5) 107.3263 -DE/DX = -0.0002 ! ! A3 A(1,2,6) 106.821 -DE/DX = 0.0002 ! ! A4 A(3,2,5) 111.881 -DE/DX = -0.0001 ! ! A5 A(3,2,6) 111.6524 -DE/DX = 0.0001 ! ! A6 A(5,2,6) 107.0889 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.7728 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.8811 -DE/DX = -0.0001 ! ! A9 A(2,3,8) 111.6525 -DE/DX = 0.0001 ! ! A10 A(4,3,7) 107.3263 -DE/DX = -0.0002 ! ! A11 A(4,3,8) 106.8208 -DE/DX = 0.0002 ! ! A12 A(7,3,8) 107.0889 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -116.0002 -DE/DX = 0.0006 ! ! D2 D(1,2,3,7) 4.3976 -DE/DX = 0.0003 ! ! D3 D(1,2,3,8) 124.4072 -DE/DX = 0.0003 ! ! D4 D(5,2,3,4) 4.3976 -DE/DX = 0.0003 ! ! D5 D(5,2,3,7) 124.7953 -DE/DX = -0.0001 ! ! D6 D(5,2,3,8) -115.1951 -DE/DX = -0.0001 ! ! D7 D(6,2,3,4) 124.4069 -DE/DX = 0.0003 ! ! D8 D(6,2,3,7) -115.1953 -DE/DX = -0.0001 ! ! D9 D(6,2,3,8) 4.8143 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00081124 RMS(Int)= 0.00126402 Iteration 2 RMS(Cart)= 0.00000117 RMS(Int)= 0.00126402 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126402 Iteration 1 RMS(Cart)= 0.00047599 RMS(Int)= 0.00074188 Iteration 2 RMS(Cart)= 0.00027939 RMS(Int)= 0.00082693 Iteration 3 RMS(Cart)= 0.00016400 RMS(Int)= 0.00094152 Iteration 4 RMS(Cart)= 0.00009627 RMS(Int)= 0.00102385 Iteration 5 RMS(Cart)= 0.00005652 RMS(Int)= 0.00107611 Iteration 6 RMS(Cart)= 0.00003318 RMS(Int)= 0.00110795 Iteration 7 RMS(Cart)= 0.00001948 RMS(Int)= 0.00112699 Iteration 8 RMS(Cart)= 0.00001143 RMS(Int)= 0.00113829 Iteration 9 RMS(Cart)= 0.00000671 RMS(Int)= 0.00114496 Iteration 10 RMS(Cart)= 0.00000394 RMS(Int)= 0.00114889 Iteration 11 RMS(Cart)= 0.00000231 RMS(Int)= 0.00115120 Iteration 12 RMS(Cart)= 0.00000136 RMS(Int)= 0.00115256 Iteration 13 RMS(Cart)= 0.00000080 RMS(Int)= 0.00115336 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.578345 -0.855198 1.443499 2 6 0 -0.000193 0.001369 1.092086 3 6 0 1.432199 -0.001369 1.664662 4 1 0 1.608806 0.855199 2.317776 5 1 0 -0.549318 0.899918 1.378628 6 1 0 0.000298 -0.040072 0.001199 7 1 0 1.632496 -0.899917 2.250774 8 1 0 2.183819 0.040074 0.874027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091539 0.000000 3 C 2.195501 1.542594 0.000000 4 H 2.910918 2.195499 1.091539 0.000000 5 H 1.756555 1.091346 2.195574 2.354038 0.000000 6 H 1.754847 1.091674 2.195210 2.958942 1.755839 7 H 2.354041 2.195575 1.091346 1.756554 2.959791 8 H 2.958945 2.195212 1.091674 1.754844 2.909294 6 7 8 6 H 0.000000 7 H 2.909295 0.000000 8 H 2.352874 1.755840 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.3351152 19.6297622 19.6251656 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0448716328 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.67D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000489 -0.000595 -0.001224 Rot= 1.000000 0.000050 -0.000000 -0.000124 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8541852863 A.U. after 5 cycles NFock= 5 Conv=0.92D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000120772 0.000231852 0.000341919 2 6 0.000110693 -0.000240121 -0.000266117 3 6 0.000103201 0.000240126 -0.000269024 4 1 -0.000148312 -0.000231837 0.000331056 5 1 0.000005465 0.000138972 -0.000144883 6 1 0.000012098 -0.000163692 0.000071788 7 1 0.000095809 -0.000138956 -0.000108581 8 1 -0.000058182 0.000163656 0.000043842 ------------------------------------------------------------------- Cartesian Forces: Max 0.000341919 RMS 0.000182209 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000301771 RMS 0.000109469 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 490 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01115 0.05284 0.05288 0.05297 0.15964 Eigenvalues --- 0.16000 0.16000 0.16000 0.16089 0.16630 Eigenvalues --- 0.28302 0.34629 0.34636 0.34636 0.34636 Eigenvalues --- 0.34643 0.355531000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.87125915D-06 EMin= 1.11544274D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00385946 RMS(Int)= 0.00001201 Iteration 2 RMS(Cart)= 0.00001128 RMS(Int)= 0.00000242 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000242 Iteration 1 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000072 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06271 -0.00001 0.00000 0.00001 0.00001 2.06272 R2 2.91508 -0.00001 0.00000 -0.00009 -0.00009 2.91499 R3 2.06235 0.00007 0.00000 -0.00003 -0.00003 2.06231 R4 2.06297 -0.00007 0.00000 0.00004 0.00004 2.06301 R5 2.06271 -0.00001 0.00000 0.00001 0.00001 2.06272 R6 2.06234 0.00007 0.00000 -0.00003 -0.00003 2.06231 R7 2.06296 -0.00007 0.00000 0.00004 0.00004 2.06301 A1 1.95081 -0.00002 0.00000 -0.00001 -0.00002 1.95080 A2 1.87032 -0.00007 0.00000 0.00344 0.00343 1.87375 A3 1.86728 0.00009 0.00000 -0.00342 -0.00343 1.86385 A4 1.95112 0.00000 0.00000 0.00178 0.00178 1.95290 A5 1.95026 0.00001 0.00000 -0.00183 -0.00183 1.94843 A6 1.86905 -0.00001 0.00000 0.00005 0.00005 1.86910 A7 1.95081 -0.00002 0.00000 -0.00001 -0.00002 1.95079 A8 1.95112 0.00000 0.00000 0.00178 0.00178 1.95290 A9 1.95026 0.00001 0.00000 -0.00183 -0.00183 1.94843 A10 1.87032 -0.00007 0.00000 0.00344 0.00343 1.87375 A11 1.86728 0.00009 0.00000 -0.00342 -0.00343 1.86385 A12 1.86905 -0.00001 0.00000 0.00005 0.00005 1.86910 D1 -2.01586 0.00030 0.00000 0.00000 0.00000 -2.01586 D2 0.08070 0.00020 0.00000 0.00563 0.00563 0.08633 D3 2.17525 0.00020 0.00000 0.00565 0.00565 2.18090 D4 0.08070 0.00020 0.00000 0.00563 0.00563 0.08633 D5 2.17726 0.00010 0.00000 0.01125 0.01126 2.18852 D6 -2.01137 0.00010 0.00000 0.01128 0.01128 -2.00009 D7 2.17525 0.00020 0.00000 0.00565 0.00565 2.18090 D8 -2.01138 0.00010 0.00000 0.01128 0.01128 -2.00010 D9 0.08318 0.00010 0.00000 0.01130 0.01130 0.09448 Item Value Threshold Converged? Maximum Force 0.000131 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.008716 0.001800 NO RMS Displacement 0.003859 0.001200 NO Predicted change in Energy=-3.938978D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.579635 -0.854054 1.444579 2 6 0 -0.000717 0.002124 1.093464 3 6 0 1.431628 -0.002125 1.666021 4 1 0 1.608996 0.854055 2.319447 5 1 0 -0.548681 0.903048 1.374657 6 1 0 0.001629 -0.044684 0.002774 7 1 0 1.634772 -0.903048 2.247458 8 1 0 2.181768 0.044686 0.874250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091544 0.000000 3 C 2.195450 1.542547 0.000000 4 H 2.910865 2.195449 1.091544 0.000000 5 H 1.758766 1.091329 2.196783 2.355971 0.000000 6 H 1.752641 1.091697 2.193878 2.959448 1.755876 7 H 2.355974 2.196784 1.091329 1.758765 2.965001 8 H 2.959452 2.193879 1.091697 1.752638 2.905605 6 7 8 6 H 0.000000 7 H 2.905606 0.000000 8 H 2.349566 1.755877 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.3332890 19.6371069 19.6200648 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0454479603 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.68D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000574 0.000699 0.001437 Rot= 1.000000 -0.000058 0.000000 0.000146 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8541892215 A.U. after 5 cycles NFock= 5 Conv=0.92D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000267422 0.000454882 0.000669041 2 6 0.000268346 -0.000696758 -0.000667869 3 6 0.000265934 0.000696755 -0.000668731 4 1 -0.000267555 -0.000454861 0.000669116 5 1 0.000000570 0.000000723 -0.000000344 6 1 -0.000000054 0.000000693 -0.000000542 7 1 -0.000000296 -0.000000703 -0.000000499 8 1 0.000000477 -0.000000731 -0.000000172 ------------------------------------------------------------------- Cartesian Forces: Max 0.000696758 RMS 0.000379647 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000674147 RMS 0.000198262 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 490 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.94D-06 DEPred=-3.94D-06 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 2.64D-02 DXNew= 5.0454D-01 7.9146D-02 Trust test= 9.99D-01 RLast= 2.64D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01117 0.05265 0.05288 0.05317 0.15962 Eigenvalues --- 0.16000 0.16000 0.16000 0.16090 0.16632 Eigenvalues --- 0.28302 0.34629 0.34636 0.34636 0.34636 Eigenvalues --- 0.34643 0.355551000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.11669539D-02 Quartic linear search produced a step of 0.00011. Iteration 1 RMS(Cart)= 0.00000650 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06272 0.00000 0.00000 0.00000 0.00000 2.06272 R2 2.91499 -0.00000 -0.00000 -0.00001 -0.00001 2.91498 R3 2.06231 0.00000 -0.00000 0.00000 0.00000 2.06231 R4 2.06301 0.00000 0.00000 0.00000 0.00000 2.06301 R5 2.06272 0.00000 0.00000 0.00000 0.00000 2.06272 R6 2.06231 0.00000 -0.00000 0.00000 0.00000 2.06231 R7 2.06301 0.00000 0.00000 0.00000 0.00000 2.06301 A1 1.95080 0.00000 -0.00000 0.00002 0.00002 1.95081 A2 1.87375 -0.00022 0.00000 0.00000 0.00000 1.87375 A3 1.86385 0.00022 -0.00000 -0.00000 -0.00000 1.86385 A4 1.95290 -0.00012 0.00000 -0.00001 -0.00001 1.95289 A5 1.94843 0.00012 -0.00000 -0.00000 -0.00000 1.94843 A6 1.86910 0.00000 0.00000 -0.00001 -0.00001 1.86909 A7 1.95079 0.00000 -0.00000 0.00002 0.00002 1.95081 A8 1.95290 -0.00012 0.00000 -0.00001 -0.00001 1.95289 A9 1.94843 0.00012 -0.00000 -0.00000 -0.00000 1.94843 A10 1.87375 -0.00022 0.00000 0.00000 0.00000 1.87375 A11 1.86385 0.00022 -0.00000 -0.00000 -0.00000 1.86385 A12 1.86910 0.00000 0.00000 -0.00001 -0.00001 1.86909 D1 -2.01586 0.00067 0.00000 0.00000 0.00000 -2.01586 D2 0.08633 0.00030 0.00000 0.00001 0.00001 0.08634 D3 2.18090 0.00030 0.00000 -0.00001 -0.00001 2.18090 D4 0.08633 0.00030 0.00000 0.00001 0.00001 0.08634 D5 2.18852 -0.00007 0.00000 0.00002 0.00002 2.18854 D6 -2.00009 -0.00007 0.00000 0.00000 0.00000 -2.00009 D7 2.18090 0.00030 0.00000 -0.00001 -0.00001 2.18089 D8 -2.00010 -0.00007 0.00000 0.00000 0.00000 -2.00010 D9 0.09448 -0.00006 0.00000 -0.00002 -0.00001 0.09446 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000014 0.001800 YES RMS Displacement 0.000006 0.001200 YES Predicted change in Energy=-2.028187D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0915 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5425 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0913 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0917 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0915 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0913 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0917 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.7724 -DE/DX = 0.0 ! ! A2 A(1,2,5) 107.358 -DE/DX = -0.0002 ! ! A3 A(1,2,6) 106.7909 -DE/DX = 0.0002 ! ! A4 A(3,2,5) 111.8929 -DE/DX = -0.0001 ! ! A5 A(3,2,6) 111.6367 -DE/DX = 0.0001 ! ! A6 A(5,2,6) 107.0915 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.7723 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.8929 -DE/DX = -0.0001 ! ! A9 A(2,3,8) 111.6368 -DE/DX = 0.0001 ! ! A10 A(4,3,7) 107.358 -DE/DX = -0.0002 ! ! A11 A(4,3,8) 106.7907 -DE/DX = 0.0002 ! ! A12 A(7,3,8) 107.0915 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -115.5002 -DE/DX = 0.0007 ! ! D2 D(1,2,3,7) 4.9463 -DE/DX = 0.0003 ! ! D3 D(1,2,3,8) 124.9566 -DE/DX = 0.0003 ! ! D4 D(5,2,3,4) 4.9463 -DE/DX = 0.0003 ! ! D5 D(5,2,3,7) 125.3927 -DE/DX = -0.0001 ! ! D6 D(5,2,3,8) -114.597 -DE/DX = -0.0001 ! ! D7 D(6,2,3,4) 124.9563 -DE/DX = 0.0003 ! ! D8 D(6,2,3,7) -114.5972 -DE/DX = -0.0001 ! ! D9 D(6,2,3,8) 5.4131 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00081055 RMS(Int)= 0.00126403 Iteration 2 RMS(Cart)= 0.00000117 RMS(Int)= 0.00126403 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126403 Iteration 1 RMS(Cart)= 0.00047559 RMS(Int)= 0.00074189 Iteration 2 RMS(Cart)= 0.00027916 RMS(Int)= 0.00082694 Iteration 3 RMS(Cart)= 0.00016387 RMS(Int)= 0.00094153 Iteration 4 RMS(Cart)= 0.00009620 RMS(Int)= 0.00102386 Iteration 5 RMS(Cart)= 0.00005647 RMS(Int)= 0.00107613 Iteration 6 RMS(Cart)= 0.00003315 RMS(Int)= 0.00110797 Iteration 7 RMS(Cart)= 0.00001946 RMS(Int)= 0.00112701 Iteration 8 RMS(Cart)= 0.00001143 RMS(Int)= 0.00113831 Iteration 9 RMS(Cart)= 0.00000671 RMS(Int)= 0.00114499 Iteration 10 RMS(Cart)= 0.00000394 RMS(Int)= 0.00114892 Iteration 11 RMS(Cart)= 0.00000231 RMS(Int)= 0.00115123 Iteration 12 RMS(Cart)= 0.00000136 RMS(Int)= 0.00115259 Iteration 13 RMS(Cart)= 0.00000080 RMS(Int)= 0.00115339 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.579893 -0.852674 1.447148 2 6 0 -0.000252 0.001476 1.092302 3 6 0 1.432093 -0.001477 1.664859 4 1 0 1.607412 0.852674 2.321486 5 1 0 -0.547689 0.902431 1.374423 6 1 0 0.000435 -0.045208 0.001603 7 1 0 1.634215 -0.902431 2.246605 8 1 0 2.183440 0.045210 0.874225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091546 0.000000 3 C 2.195454 1.542544 0.000000 4 H 2.908089 2.195453 1.091545 0.000000 5 H 1.756906 1.091329 2.195664 2.354542 0.000000 6 H 1.754532 1.091698 2.194989 2.961491 1.755874 7 H 2.354544 2.195665 1.091329 1.756905 2.962926 8 H 2.961494 2.194990 1.091698 1.754529 2.905872 6 7 8 6 H 0.000000 7 H 2.905873 0.000000 8 H 2.352691 1.755875 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.3328851 19.6318841 19.6254004 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0454479311 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.68D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000488 -0.000599 -0.001220 Rot= 1.000000 0.000050 -0.000000 -0.000125 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8542003050 A.U. after 6 cycles NFock= 6 Conv=0.33D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000148891 0.000283121 0.000413842 2 6 0.000139836 -0.000316495 -0.000338055 3 6 0.000131676 0.000316501 -0.000341228 4 1 -0.000177521 -0.000283103 0.000402548 5 1 0.000005470 0.000138225 -0.000145448 6 1 0.000011988 -0.000163395 0.000072729 7 1 0.000096193 -0.000138208 -0.000108989 8 1 -0.000058751 0.000163354 0.000044601 ------------------------------------------------------------------- Cartesian Forces: Max 0.000413842 RMS 0.000219851 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000374963 RMS 0.000127582 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 491 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01117 0.05281 0.05288 0.05300 0.15964 Eigenvalues --- 0.16000 0.16000 0.16000 0.16090 0.16632 Eigenvalues --- 0.28302 0.34629 0.34636 0.34636 0.34636 Eigenvalues --- 0.34643 0.355551000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.86114839D-06 EMin= 1.11665558D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00385361 RMS(Int)= 0.00001198 Iteration 2 RMS(Cart)= 0.00001125 RMS(Int)= 0.00000241 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000241 Iteration 1 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000072 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06272 -0.00001 0.00000 0.00001 0.00001 2.06273 R2 2.91498 -0.00001 0.00000 -0.00010 -0.00010 2.91489 R3 2.06231 0.00007 0.00000 -0.00003 -0.00003 2.06228 R4 2.06301 -0.00007 0.00000 0.00004 0.00004 2.06305 R5 2.06272 -0.00001 0.00000 0.00001 0.00001 2.06273 R6 2.06231 0.00007 0.00000 -0.00003 -0.00003 2.06228 R7 2.06301 -0.00007 0.00000 0.00004 0.00004 2.06305 A1 1.95081 -0.00002 0.00000 -0.00001 -0.00002 1.95079 A2 1.87088 -0.00009 0.00000 0.00343 0.00343 1.87430 A3 1.86676 0.00011 0.00000 -0.00342 -0.00342 1.86334 A4 1.95133 -0.00001 0.00000 0.00177 0.00177 1.95310 A5 1.94999 0.00002 0.00000 -0.00183 -0.00184 1.94815 A6 1.86909 -0.00001 0.00000 0.00005 0.00005 1.86915 A7 1.95080 -0.00002 0.00000 -0.00001 -0.00002 1.95078 A8 1.95133 -0.00001 0.00000 0.00177 0.00177 1.95310 A9 1.94999 0.00002 0.00000 -0.00183 -0.00184 1.94816 A10 1.87088 -0.00009 0.00000 0.00343 0.00343 1.87430 A11 1.86675 0.00011 0.00000 -0.00342 -0.00342 1.86333 A12 1.86910 -0.00001 0.00000 0.00005 0.00005 1.86915 D1 -2.00713 0.00037 0.00000 0.00000 0.00000 -2.00713 D2 0.09028 0.00023 0.00000 0.00562 0.00562 0.09590 D3 2.18484 0.00023 0.00000 0.00564 0.00564 2.19048 D4 0.09028 0.00023 0.00000 0.00562 0.00562 0.09590 D5 2.18769 0.00009 0.00000 0.01124 0.01124 2.19893 D6 -2.00093 0.00009 0.00000 0.01126 0.01126 -1.98967 D7 2.18484 0.00023 0.00000 0.00564 0.00564 2.19048 D8 -2.00094 0.00009 0.00000 0.01126 0.01126 -1.98967 D9 0.09363 0.00009 0.00000 0.01128 0.01128 0.10491 Item Value Threshold Converged? Maximum Force 0.000131 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.008694 0.001800 NO RMS Displacement 0.003853 0.001200 NO Predicted change in Energy=-3.934281D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.581179 -0.851523 1.448223 2 6 0 -0.000770 0.002236 1.093675 3 6 0 1.431522 -0.002237 1.666211 4 1 0 1.607603 0.851523 2.323152 5 1 0 -0.547032 0.905540 1.370449 6 1 0 0.001756 -0.049809 0.003199 7 1 0 1.636478 -0.905539 2.243273 8 1 0 2.181383 0.049811 0.874470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091551 0.000000 3 C 2.195398 1.542491 0.000000 4 H 2.908030 2.195397 1.091551 0.000000 5 H 1.759115 1.091312 2.196863 2.356483 0.000000 6 H 1.752329 1.091721 2.193650 2.961980 1.755914 7 H 2.356486 2.196865 1.091312 1.759114 2.968088 8 H 2.961983 2.193652 1.091721 1.752326 2.902157 6 7 8 6 H 0.000000 7 H 2.902158 0.000000 8 H 2.349428 1.755914 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.3308619 19.6393918 19.6204140 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0460966983 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.68D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000572 0.000703 0.001431 Rot= 1.000000 -0.000059 0.000000 0.000147 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8542042351 A.U. after 6 cycles NFock= 6 Conv=0.47D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000295329 0.000507484 0.000739212 2 6 0.000296171 -0.000777026 -0.000738020 3 6 0.000294131 0.000777024 -0.000738732 4 1 -0.000295708 -0.000507460 0.000739187 5 1 0.000000556 0.000000699 -0.000000383 6 1 -0.000000075 0.000000749 -0.000000573 7 1 -0.000000261 -0.000000678 -0.000000512 8 1 0.000000515 -0.000000791 -0.000000179 ------------------------------------------------------------------- Cartesian Forces: Max 0.000777026 RMS 0.000421046 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000746864 RMS 0.000219648 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 491 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.93D-06 DEPred=-3.93D-06 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 2.63D-02 DXNew= 5.0454D-01 7.9045D-02 Trust test= 9.99D-01 RLast= 2.63D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01118 0.05262 0.05288 0.05320 0.15962 Eigenvalues --- 0.16000 0.16000 0.16000 0.16091 0.16634 Eigenvalues --- 0.28301 0.34629 0.34636 0.34636 0.34636 Eigenvalues --- 0.34643 0.355561000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.11800137D-02 Quartic linear search produced a step of 0.00006. Iteration 1 RMS(Cart)= 0.00000681 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06273 0.00000 0.00000 0.00000 0.00000 2.06273 R2 2.91489 -0.00000 -0.00000 -0.00001 -0.00001 2.91488 R3 2.06228 0.00000 -0.00000 0.00000 0.00000 2.06228 R4 2.06305 0.00000 0.00000 0.00000 0.00000 2.06305 R5 2.06273 0.00000 0.00000 0.00000 0.00000 2.06273 R6 2.06228 0.00000 -0.00000 0.00000 0.00000 2.06228 R7 2.06305 0.00000 0.00000 0.00000 0.00000 2.06305 A1 1.95079 0.00000 -0.00000 0.00002 0.00002 1.95080 A2 1.87430 -0.00025 0.00000 0.00000 0.00000 1.87431 A3 1.86334 0.00025 -0.00000 -0.00000 -0.00000 1.86333 A4 1.95310 -0.00013 0.00000 -0.00001 -0.00001 1.95309 A5 1.94815 0.00013 -0.00000 -0.00000 -0.00000 1.94815 A6 1.86915 0.00000 0.00000 -0.00001 -0.00001 1.86914 A7 1.95078 0.00000 -0.00000 0.00002 0.00002 1.95080 A8 1.95310 -0.00013 0.00000 -0.00001 -0.00001 1.95309 A9 1.94816 0.00013 -0.00000 -0.00000 -0.00000 1.94815 A10 1.87430 -0.00025 0.00000 0.00000 0.00000 1.87431 A11 1.86333 0.00025 -0.00000 -0.00000 -0.00000 1.86333 A12 1.86915 0.00000 0.00000 -0.00001 -0.00001 1.86914 D1 -2.00713 0.00075 0.00000 0.00000 0.00000 -2.00713 D2 0.09590 0.00034 0.00000 0.00001 0.00001 0.09591 D3 2.19048 0.00034 0.00000 -0.00001 -0.00001 2.19048 D4 0.09590 0.00034 0.00000 0.00001 0.00001 0.09591 D5 2.19893 -0.00007 0.00000 0.00002 0.00002 2.19895 D6 -1.98967 -0.00007 0.00000 0.00000 0.00000 -1.98967 D7 2.19048 0.00034 0.00000 -0.00001 -0.00001 2.19047 D8 -1.98967 -0.00007 0.00000 0.00000 0.00000 -1.98967 D9 0.10491 -0.00007 0.00000 -0.00002 -0.00002 0.10490 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000015 0.001800 YES RMS Displacement 0.000007 0.001200 YES Predicted change in Energy=-2.244494D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0916 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5425 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0913 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0917 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0916 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0913 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0917 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.7718 -DE/DX = 0.0 ! ! A2 A(1,2,5) 107.3897 -DE/DX = -0.0002 ! ! A3 A(1,2,6) 106.7612 -DE/DX = 0.0002 ! ! A4 A(3,2,5) 111.9044 -DE/DX = -0.0001 ! ! A5 A(3,2,6) 111.621 -DE/DX = 0.0001 ! ! A6 A(5,2,6) 107.0942 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.7717 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.9045 -DE/DX = -0.0001 ! ! A9 A(2,3,8) 111.6211 -DE/DX = 0.0001 ! ! A10 A(4,3,7) 107.3896 -DE/DX = -0.0002 ! ! A11 A(4,3,8) 106.761 -DE/DX = 0.0002 ! ! A12 A(7,3,8) 107.0943 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -115.0002 -DE/DX = 0.0007 ! ! D2 D(1,2,3,7) 5.4946 -DE/DX = 0.0003 ! ! D3 D(1,2,3,8) 125.5055 -DE/DX = 0.0003 ! ! D4 D(5,2,3,4) 5.4946 -DE/DX = 0.0003 ! ! D5 D(5,2,3,7) 125.9893 -DE/DX = -0.0001 ! ! D6 D(5,2,3,8) -113.9997 -DE/DX = -0.0001 ! ! D7 D(6,2,3,4) 125.5053 -DE/DX = 0.0003 ! ! D8 D(6,2,3,7) -114.0 -DE/DX = -0.0001 ! ! D9 D(6,2,3,8) 6.011 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00080986 RMS(Int)= 0.00126403 Iteration 2 RMS(Cart)= 0.00000117 RMS(Int)= 0.00126403 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126403 Iteration 1 RMS(Cart)= 0.00047519 RMS(Int)= 0.00074190 Iteration 2 RMS(Cart)= 0.00027892 RMS(Int)= 0.00082695 Iteration 3 RMS(Cart)= 0.00016373 RMS(Int)= 0.00094155 Iteration 4 RMS(Cart)= 0.00009612 RMS(Int)= 0.00102388 Iteration 5 RMS(Cart)= 0.00005643 RMS(Int)= 0.00107615 Iteration 6 RMS(Cart)= 0.00003313 RMS(Int)= 0.00110799 Iteration 7 RMS(Cart)= 0.00001945 RMS(Int)= 0.00112704 Iteration 8 RMS(Cart)= 0.00001142 RMS(Int)= 0.00113834 Iteration 9 RMS(Cart)= 0.00000670 RMS(Int)= 0.00114501 Iteration 10 RMS(Cart)= 0.00000393 RMS(Int)= 0.00114894 Iteration 11 RMS(Cart)= 0.00000231 RMS(Int)= 0.00115125 Iteration 12 RMS(Cart)= 0.00000136 RMS(Int)= 0.00115261 Iteration 13 RMS(Cart)= 0.00000080 RMS(Int)= 0.00115341 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.581432 -0.850133 1.450787 2 6 0 -0.000307 0.001584 1.092516 3 6 0 1.431985 -0.001585 1.665052 4 1 0 1.606019 0.850134 2.325183 5 1 0 -0.546048 0.904919 1.370214 6 1 0 0.000566 -0.050337 0.002030 7 1 0 1.635928 -0.904918 2.242425 8 1 0 2.183051 0.050338 0.874445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091552 0.000000 3 C 2.195402 1.542487 0.000000 4 H 2.905240 2.195401 1.091552 0.000000 5 H 1.757257 1.091313 2.195744 2.355071 0.000000 6 H 1.754221 1.091722 2.194761 2.964012 1.755911 7 H 2.355074 2.195745 1.091312 1.757256 2.966021 8 H 2.964015 2.194763 1.091722 1.754218 2.902426 6 7 8 6 H 0.000000 7 H 2.902427 0.000000 8 H 2.352549 1.755912 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.3304167 19.6341436 19.6257702 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0460922956 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.68D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000486 -0.000604 -0.001217 Rot= 1.000000 0.000050 0.000000 -0.000126 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8542168535 A.U. after 6 cycles NFock= 6 Conv=0.32D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000176616 0.000334602 0.000484764 2 6 0.000168515 -0.000393272 -0.000408998 3 6 0.000159803 0.000393279 -0.000412391 4 1 -0.000206326 -0.000334583 0.000473039 5 1 0.000005443 0.000137514 -0.000145983 6 1 0.000011879 -0.000163089 0.000073608 7 1 0.000096581 -0.000137496 -0.000109353 8 1 -0.000059279 0.000163043 0.000045313 ------------------------------------------------------------------- Cartesian Forces: Max 0.000484764 RMS 0.000258343 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000447536 RMS 0.000146456 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 492 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01118 0.05279 0.05288 0.05303 0.15964 Eigenvalues --- 0.16000 0.16000 0.16000 0.16091 0.16634 Eigenvalues --- 0.28301 0.34629 0.34636 0.34636 0.34636 Eigenvalues --- 0.34643 0.355561000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.84944004D-06 EMin= 1.11796764D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00384722 RMS(Int)= 0.00001194 Iteration 2 RMS(Cart)= 0.00001122 RMS(Int)= 0.00000240 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000240 Iteration 1 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000072 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06274 -0.00001 0.00000 0.00001 0.00001 2.06275 R2 2.91488 -0.00001 0.00000 -0.00011 -0.00011 2.91477 R3 2.06228 0.00007 0.00000 -0.00003 -0.00003 2.06225 R4 2.06305 -0.00007 0.00000 0.00004 0.00004 2.06310 R5 2.06273 -0.00001 0.00000 0.00001 0.00001 2.06275 R6 2.06228 0.00007 0.00000 -0.00003 -0.00003 2.06225 R7 2.06305 -0.00007 0.00000 0.00004 0.00004 2.06310 A1 1.95080 -0.00002 0.00000 -0.00002 -0.00002 1.95077 A2 1.87143 -0.00012 0.00000 0.00343 0.00342 1.87485 A3 1.86624 0.00013 0.00000 -0.00341 -0.00342 1.86283 A4 1.95153 -0.00002 0.00000 0.00177 0.00176 1.95329 A5 1.94972 0.00004 0.00000 -0.00184 -0.00184 1.94788 A6 1.86914 -0.00001 0.00000 0.00005 0.00006 1.86920 A7 1.95079 -0.00002 0.00000 -0.00002 -0.00002 1.95077 A8 1.95153 -0.00002 0.00000 0.00177 0.00176 1.95330 A9 1.94972 0.00004 0.00000 -0.00184 -0.00184 1.94788 A10 1.87143 -0.00012 0.00000 0.00343 0.00342 1.87485 A11 1.86624 0.00013 0.00000 -0.00341 -0.00342 1.86282 A12 1.86914 -0.00001 0.00000 0.00005 0.00006 1.86920 D1 -1.99841 0.00045 0.00000 0.00000 0.00000 -1.99840 D2 0.09985 0.00027 0.00000 0.00561 0.00562 0.10546 D3 2.19442 0.00026 0.00000 0.00563 0.00563 2.20006 D4 0.09985 0.00027 0.00000 0.00561 0.00562 0.10546 D5 2.19810 0.00009 0.00000 0.01123 0.01123 2.20933 D6 -1.99051 0.00008 0.00000 0.01125 0.01125 -1.97926 D7 2.19442 0.00026 0.00000 0.00563 0.00563 2.20005 D8 -1.99051 0.00008 0.00000 0.01125 0.01125 -1.97927 D9 0.10406 0.00008 0.00000 0.01127 0.01126 0.11533 Item Value Threshold Converged? Maximum Force 0.000130 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.008671 0.001800 NO RMS Displacement 0.003847 0.001200 NO Predicted change in Energy=-3.928781D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.582714 -0.848978 1.451857 2 6 0 -0.000820 0.002348 1.093884 3 6 0 1.431414 -0.002349 1.666396 4 1 0 1.606211 0.848977 2.326842 5 1 0 -0.545372 0.908005 1.366237 6 1 0 0.001877 -0.054925 0.003646 7 1 0 1.638179 -0.908004 2.239078 8 1 0 2.180988 0.054927 0.874711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091558 0.000000 3 C 2.195340 1.542429 0.000000 4 H 2.905175 2.195339 1.091558 0.000000 5 H 1.759464 1.091297 2.196934 2.357022 0.000000 6 H 1.752022 1.091745 2.193418 2.964485 1.755954 7 H 2.357025 2.196936 1.091296 1.759463 2.971134 8 H 2.964488 2.193419 1.091745 1.752019 2.898685 6 7 8 6 H 0.000000 7 H 2.898687 0.000000 8 H 2.349329 1.755954 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.3281883 19.6418071 19.6208947 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0468092315 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.68D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000569 0.000707 0.001424 Rot= 1.000000 -0.000059 0.000000 0.000148 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8542207778 A.U. after 6 cycles NFock= 6 Conv=0.47D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000322794 0.000560235 0.000808311 2 6 0.000323548 -0.000857586 -0.000807162 3 6 0.000321963 0.000857585 -0.000807692 4 1 -0.000323444 -0.000560210 0.000808175 5 1 0.000000536 0.000000712 -0.000000412 6 1 -0.000000104 0.000000803 -0.000000557 7 1 -0.000000228 -0.000000690 -0.000000517 8 1 0.000000524 -0.000000850 -0.000000146 ------------------------------------------------------------------- Cartesian Forces: Max 0.000857586 RMS 0.000462158 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000818891 RMS 0.000240833 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 492 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.92D-06 DEPred=-3.93D-06 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 2.63D-02 DXNew= 5.0454D-01 7.8933D-02 Trust test= 9.99D-01 RLast= 2.63D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01119 0.05260 0.05288 0.05323 0.15961 Eigenvalues --- 0.16000 0.16000 0.16000 0.16092 0.16636 Eigenvalues --- 0.28300 0.34629 0.34636 0.34636 0.34636 Eigenvalues --- 0.34643 0.355581000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.11939981D-02 Quartic linear search produced a step of 0.00003. Iteration 1 RMS(Cart)= 0.00000711 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06275 0.00000 0.00000 0.00000 0.00000 2.06275 R2 2.91477 -0.00000 -0.00000 -0.00001 -0.00001 2.91476 R3 2.06225 0.00000 -0.00000 0.00000 0.00000 2.06225 R4 2.06310 0.00000 0.00000 0.00000 0.00000 2.06310 R5 2.06275 0.00000 0.00000 0.00000 0.00000 2.06275 R6 2.06225 0.00000 -0.00000 0.00000 0.00000 2.06225 R7 2.06310 0.00000 0.00000 0.00000 0.00000 2.06310 A1 1.95077 0.00000 -0.00000 0.00002 0.00002 1.95079 A2 1.87485 -0.00027 0.00000 0.00000 0.00000 1.87486 A3 1.86283 0.00027 -0.00000 -0.00000 -0.00000 1.86282 A4 1.95329 -0.00015 0.00000 -0.00001 -0.00001 1.95329 A5 1.94788 0.00015 -0.00000 -0.00000 -0.00000 1.94788 A6 1.86920 0.00000 0.00000 -0.00001 -0.00001 1.86919 A7 1.95077 0.00000 -0.00000 0.00002 0.00002 1.95079 A8 1.95330 -0.00015 0.00000 -0.00001 -0.00001 1.95329 A9 1.94788 0.00015 -0.00000 -0.00000 -0.00000 1.94788 A10 1.87485 -0.00027 0.00000 0.00000 0.00000 1.87486 A11 1.86282 0.00027 -0.00000 -0.00000 -0.00000 1.86282 A12 1.86920 0.00000 0.00000 -0.00001 -0.00001 1.86919 D1 -1.99840 0.00082 0.00000 0.00000 0.00000 -1.99840 D2 0.10546 0.00037 0.00000 0.00001 0.00001 0.10547 D3 2.20006 0.00037 0.00000 -0.00001 -0.00001 2.20005 D4 0.10546 0.00037 0.00000 0.00001 0.00001 0.10547 D5 2.20933 -0.00008 0.00000 0.00002 0.00002 2.20935 D6 -1.97926 -0.00008 0.00000 0.00000 0.00000 -1.97926 D7 2.20005 0.00037 0.00000 -0.00001 -0.00001 2.20004 D8 -1.97927 -0.00008 0.00000 0.00000 0.00000 -1.97927 D9 0.11533 -0.00008 0.00000 -0.00002 -0.00002 0.11531 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000016 0.001800 YES RMS Displacement 0.000007 0.001200 YES Predicted change in Energy=-2.458630D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0916 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5424 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0913 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0917 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0916 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0913 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0917 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.7711 -DE/DX = 0.0 ! ! A2 A(1,2,5) 107.4212 -DE/DX = -0.0003 ! ! A3 A(1,2,6) 106.732 -DE/DX = 0.0003 ! ! A4 A(3,2,5) 111.9155 -DE/DX = -0.0001 ! ! A5 A(3,2,6) 111.6053 -DE/DX = 0.0001 ! ! A6 A(5,2,6) 107.0972 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.7711 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.9156 -DE/DX = -0.0001 ! ! A9 A(2,3,8) 111.6054 -DE/DX = 0.0001 ! ! A10 A(4,3,7) 107.4212 -DE/DX = -0.0003 ! ! A11 A(4,3,8) 106.7318 -DE/DX = 0.0003 ! ! A12 A(7,3,8) 107.0972 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -114.5002 -DE/DX = 0.0008 ! ! D2 D(1,2,3,7) 6.0425 -DE/DX = 0.0004 ! ! D3 D(1,2,3,8) 126.0539 -DE/DX = 0.0004 ! ! D4 D(5,2,3,4) 6.0425 -DE/DX = 0.0004 ! ! D5 D(5,2,3,7) 126.5851 -DE/DX = -0.0001 ! ! D6 D(5,2,3,8) -113.4034 -DE/DX = -0.0001 ! ! D7 D(6,2,3,4) 126.0537 -DE/DX = 0.0004 ! ! D8 D(6,2,3,7) -113.4037 -DE/DX = -0.0001 ! ! D9 D(6,2,3,8) 6.6078 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00080916 RMS(Int)= 0.00126404 Iteration 2 RMS(Cart)= 0.00000117 RMS(Int)= 0.00126404 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126404 Iteration 1 RMS(Cart)= 0.00047478 RMS(Int)= 0.00074192 Iteration 2 RMS(Cart)= 0.00027869 RMS(Int)= 0.00082697 Iteration 3 RMS(Cart)= 0.00016360 RMS(Int)= 0.00094156 Iteration 4 RMS(Cart)= 0.00009604 RMS(Int)= 0.00102390 Iteration 5 RMS(Cart)= 0.00005638 RMS(Int)= 0.00107617 Iteration 6 RMS(Cart)= 0.00003310 RMS(Int)= 0.00110801 Iteration 7 RMS(Cart)= 0.00001943 RMS(Int)= 0.00112706 Iteration 8 RMS(Cart)= 0.00001141 RMS(Int)= 0.00113836 Iteration 9 RMS(Cart)= 0.00000670 RMS(Int)= 0.00114504 Iteration 10 RMS(Cart)= 0.00000393 RMS(Int)= 0.00114897 Iteration 11 RMS(Cart)= 0.00000231 RMS(Int)= 0.00115128 Iteration 12 RMS(Cart)= 0.00000136 RMS(Int)= 0.00115264 Iteration 13 RMS(Cart)= 0.00000080 RMS(Int)= 0.00115344 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.582961 -0.847579 1.454416 2 6 0 -0.000358 0.001691 1.092729 3 6 0 1.431876 -0.001692 1.665241 4 1 0 1.604626 0.847579 2.328866 5 1 0 -0.544396 0.907380 1.366001 6 1 0 0.000690 -0.055457 0.002480 7 1 0 1.637635 -0.907379 2.238235 8 1 0 2.182651 0.055458 0.874685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091560 0.000000 3 C 2.195345 1.542425 0.000000 4 H 2.902371 2.195344 1.091559 0.000000 5 H 1.757608 1.091297 2.195816 2.355627 0.000000 6 H 1.753916 1.091746 2.194529 2.966506 1.755951 7 H 2.355630 2.195817 1.091297 1.757606 2.969074 8 H 2.966509 2.194531 1.091746 1.753914 2.898957 6 7 8 6 H 0.000000 7 H 2.898959 0.000000 8 H 2.352446 1.755952 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.3276971 19.6365340 19.6262706 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0467999939 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.68D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000485 -0.000608 -0.001213 Rot= 1.000000 0.000051 0.000000 -0.000127 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8542349167 A.U. after 6 cycles NFock= 6 Conv=0.31D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000203875 0.000386306 0.000554592 2 6 0.000196741 -0.000470360 -0.000478865 3 6 0.000187515 0.000470369 -0.000482462 4 1 -0.000234714 -0.000386284 0.000542418 5 1 0.000005425 0.000136772 -0.000146514 6 1 0.000011768 -0.000162774 0.000074509 7 1 0.000096959 -0.000136753 -0.000109722 8 1 -0.000059820 0.000162724 0.000046044 ------------------------------------------------------------------- Cartesian Forces: Max 0.000554592 RMS 0.000297212 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000519422 RMS 0.000165744 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 493 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01119 0.05276 0.05289 0.05306 0.15963 Eigenvalues --- 0.16000 0.16000 0.16000 0.16092 0.16636 Eigenvalues --- 0.28300 0.34629 0.34636 0.34636 0.34636 Eigenvalues --- 0.34643 0.355581000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.83654259D-06 EMin= 1.11937224D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00384040 RMS(Int)= 0.00001189 Iteration 2 RMS(Cart)= 0.00001118 RMS(Int)= 0.00000239 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000239 Iteration 1 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000072 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06275 -0.00001 0.00000 0.00001 0.00001 2.06276 R2 2.91476 -0.00001 0.00000 -0.00012 -0.00012 2.91464 R3 2.06225 0.00007 0.00000 -0.00003 -0.00003 2.06222 R4 2.06310 -0.00007 0.00000 0.00005 0.00005 2.06315 R5 2.06275 -0.00001 0.00000 0.00001 0.00001 2.06276 R6 2.06225 0.00007 0.00000 -0.00003 -0.00003 2.06222 R7 2.06310 -0.00007 0.00000 0.00005 0.00005 2.06315 A1 1.95078 -0.00002 0.00000 -0.00002 -0.00002 1.95076 A2 1.87198 -0.00014 0.00000 0.00343 0.00342 1.87540 A3 1.86573 0.00016 0.00000 -0.00341 -0.00341 1.86232 A4 1.95173 -0.00003 0.00000 0.00176 0.00176 1.95348 A5 1.94944 0.00005 0.00000 -0.00184 -0.00184 1.94760 A6 1.86919 -0.00001 0.00000 0.00006 0.00006 1.86925 A7 1.95078 -0.00002 0.00000 -0.00002 -0.00002 1.95076 A8 1.95173 -0.00003 0.00000 0.00176 0.00176 1.95348 A9 1.94944 0.00005 0.00000 -0.00184 -0.00184 1.94761 A10 1.87198 -0.00014 0.00000 0.00343 0.00342 1.87540 A11 1.86573 0.00016 0.00000 -0.00341 -0.00341 1.86232 A12 1.86919 -0.00001 0.00000 0.00006 0.00006 1.86925 D1 -1.98968 0.00052 0.00000 0.00000 0.00000 -1.98968 D2 0.10941 0.00030 0.00000 0.00561 0.00561 0.11502 D3 2.20400 0.00030 0.00000 0.00562 0.00562 2.20962 D4 0.10941 0.00030 0.00000 0.00561 0.00561 0.11502 D5 2.20850 0.00008 0.00000 0.01121 0.01121 2.21971 D6 -1.98010 0.00008 0.00000 0.01123 0.01123 -1.96887 D7 2.20399 0.00030 0.00000 0.00562 0.00562 2.20961 D8 -1.98011 0.00008 0.00000 0.01123 0.01123 -1.96888 D9 0.11448 0.00008 0.00000 0.01125 0.01124 0.12572 Item Value Threshold Converged? Maximum Force 0.000130 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.008647 0.001800 NO RMS Displacement 0.003840 0.001200 NO Predicted change in Energy=-3.922682D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.584239 -0.846417 1.455480 2 6 0 -0.000866 0.002459 1.094091 3 6 0 1.431304 -0.002460 1.666578 4 1 0 1.604818 0.846417 2.330518 5 1 0 -0.543701 0.910444 1.362024 6 1 0 0.001990 -0.060033 0.004115 7 1 0 1.639873 -0.910443 2.234874 8 1 0 2.180582 0.060034 0.874972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091566 0.000000 3 C 2.195277 1.542361 0.000000 4 H 2.902301 2.195276 1.091566 0.000000 5 H 1.759812 1.091281 2.196997 2.357587 0.000000 6 H 1.751721 1.091770 2.193180 2.966962 1.755996 7 H 2.357590 2.196998 1.091281 1.759810 2.974138 8 H 2.966965 2.193181 1.091770 1.751718 2.895192 6 7 8 6 H 0.000000 7 H 2.895194 0.000000 8 H 2.349271 1.755997 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.3252697 19.6443524 19.6215077 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0475859873 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.68D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000566 0.000711 0.001417 Rot= 1.000000 -0.000059 0.000000 0.000148 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8542388346 A.U. after 6 cycles NFock= 6 Conv=0.47D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000349780 0.000613150 0.000876261 2 6 0.000350433 -0.000938366 -0.000875135 3 6 0.000349343 0.000938367 -0.000875467 4 1 -0.000350734 -0.000613122 0.000876001 5 1 0.000000516 0.000000706 -0.000000446 6 1 -0.000000134 0.000000854 -0.000000561 7 1 -0.000000191 -0.000000683 -0.000000525 8 1 0.000000548 -0.000000906 -0.000000128 ------------------------------------------------------------------- Cartesian Forces: Max 0.000938367 RMS 0.000502935 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000890173 RMS 0.000261798 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 493 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.92D-06 DEPred=-3.92D-06 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 2.63D-02 DXNew= 5.0454D-01 7.8811D-02 Trust test= 9.99D-01 RLast= 2.63D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01121 0.05257 0.05289 0.05326 0.15961 Eigenvalues --- 0.16000 0.16000 0.16000 0.16093 0.16638 Eigenvalues --- 0.28300 0.34629 0.34636 0.34636 0.34636 Eigenvalues --- 0.34643 0.355591000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.12089084D-02 Quartic linear search produced a step of -0.00001. Iteration 1 RMS(Cart)= 0.00000743 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06276 0.00000 -0.00000 0.00000 0.00000 2.06276 R2 2.91464 -0.00000 0.00000 -0.00001 -0.00001 2.91463 R3 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R4 2.06315 0.00000 -0.00000 0.00000 0.00000 2.06315 R5 2.06276 0.00000 -0.00000 0.00000 0.00000 2.06276 R6 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 R7 2.06315 0.00000 -0.00000 0.00000 0.00000 2.06315 A1 1.95076 0.00000 0.00000 0.00002 0.00002 1.95078 A2 1.87540 -0.00029 -0.00000 0.00000 0.00000 1.87540 A3 1.86232 0.00030 0.00000 -0.00000 -0.00000 1.86232 A4 1.95348 -0.00016 -0.00000 -0.00001 -0.00001 1.95347 A5 1.94760 0.00016 0.00000 -0.00000 -0.00000 1.94760 A6 1.86925 0.00000 -0.00000 -0.00001 -0.00001 1.86924 A7 1.95076 0.00000 0.00000 0.00002 0.00002 1.95078 A8 1.95348 -0.00016 -0.00000 -0.00001 -0.00001 1.95348 A9 1.94761 0.00016 0.00000 -0.00000 -0.00000 1.94760 A10 1.87540 -0.00029 -0.00000 0.00000 0.00000 1.87540 A11 1.86232 0.00030 0.00000 -0.00000 -0.00000 1.86232 A12 1.86925 0.00000 -0.00000 -0.00001 -0.00001 1.86924 D1 -1.98968 0.00089 -0.00000 0.00000 0.00000 -1.98968 D2 0.11502 0.00040 -0.00000 0.00001 0.00001 0.11503 D3 2.20962 0.00040 -0.00000 -0.00001 -0.00001 2.20961 D4 0.11502 0.00040 -0.00000 0.00001 0.00001 0.11503 D5 2.21971 -0.00009 -0.00000 0.00002 0.00002 2.21973 D6 -1.96887 -0.00009 -0.00000 0.00000 0.00000 -1.96887 D7 2.20961 0.00040 -0.00000 -0.00001 -0.00001 2.20961 D8 -1.96888 -0.00009 -0.00000 0.00000 0.00000 -1.96888 D9 0.12572 -0.00009 -0.00000 -0.00002 -0.00002 0.12571 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000017 0.001800 YES RMS Displacement 0.000007 0.001200 YES Predicted change in Energy=-2.670792D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0916 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5424 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0913 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0918 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0916 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0913 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0918 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.7704 -DE/DX = 0.0 ! ! A2 A(1,2,5) 107.4527 -DE/DX = -0.0003 ! ! A3 A(1,2,6) 106.7033 -DE/DX = 0.0003 ! ! A4 A(3,2,5) 111.9263 -DE/DX = -0.0002 ! ! A5 A(3,2,6) 111.5895 -DE/DX = 0.0002 ! ! A6 A(5,2,6) 107.1002 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.7704 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.9264 -DE/DX = -0.0002 ! ! A9 A(2,3,8) 111.5896 -DE/DX = 0.0002 ! ! A10 A(4,3,7) 107.4525 -DE/DX = -0.0003 ! ! A11 A(4,3,8) 106.7031 -DE/DX = 0.0003 ! ! A12 A(7,3,8) 107.1003 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -114.0002 -DE/DX = 0.0009 ! ! D2 D(1,2,3,7) 6.5899 -DE/DX = 0.0004 ! ! D3 D(1,2,3,8) 126.6018 -DE/DX = 0.0004 ! ! D4 D(5,2,3,4) 6.59 -DE/DX = 0.0004 ! ! D5 D(5,2,3,7) 127.18 -DE/DX = -0.0001 ! ! D6 D(5,2,3,8) -112.8081 -DE/DX = -0.0001 ! ! D7 D(6,2,3,4) 126.6016 -DE/DX = 0.0004 ! ! D8 D(6,2,3,7) -112.8084 -DE/DX = -0.0001 ! ! D9 D(6,2,3,8) 7.2035 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00080846 RMS(Int)= 0.00126405 Iteration 2 RMS(Cart)= 0.00000118 RMS(Int)= 0.00126405 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126405 Iteration 1 RMS(Cart)= 0.00047438 RMS(Int)= 0.00074193 Iteration 2 RMS(Cart)= 0.00027845 RMS(Int)= 0.00082698 Iteration 3 RMS(Cart)= 0.00016346 RMS(Int)= 0.00094158 Iteration 4 RMS(Cart)= 0.00009596 RMS(Int)= 0.00102392 Iteration 5 RMS(Cart)= 0.00005633 RMS(Int)= 0.00107620 Iteration 6 RMS(Cart)= 0.00003307 RMS(Int)= 0.00110804 Iteration 7 RMS(Cart)= 0.00001942 RMS(Int)= 0.00112709 Iteration 8 RMS(Cart)= 0.00001140 RMS(Int)= 0.00113839 Iteration 9 RMS(Cart)= 0.00000669 RMS(Int)= 0.00114507 Iteration 10 RMS(Cart)= 0.00000393 RMS(Int)= 0.00114900 Iteration 11 RMS(Cart)= 0.00000231 RMS(Int)= 0.00115131 Iteration 12 RMS(Cart)= 0.00000135 RMS(Int)= 0.00115267 Iteration 13 RMS(Cart)= 0.00000080 RMS(Int)= 0.00115347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.584480 -0.845009 1.458034 2 6 0 -0.000405 0.001797 1.092939 3 6 0 1.431765 -0.001798 1.665426 4 1 0 1.603232 0.845009 2.332535 5 1 0 -0.542734 0.909815 1.361787 6 1 0 0.000807 -0.060568 0.002951 7 1 0 1.639336 -0.909814 2.234036 8 1 0 2.182241 0.060569 0.874945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091567 0.000000 3 C 2.195282 1.542357 0.000000 4 H 2.899483 2.195281 1.091567 0.000000 5 H 1.757958 1.091282 2.195878 2.356209 0.000000 6 H 1.753618 1.091771 2.194292 2.968972 1.755994 7 H 2.356212 2.195880 1.091282 1.757956 2.972086 8 H 2.968975 2.194293 1.091771 1.753615 2.895466 6 7 8 6 H 0.000000 7 H 2.895468 0.000000 8 H 2.352383 1.755995 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.3247364 19.6390540 19.6269026 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0475718737 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.68D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000484 -0.000612 -0.001210 Rot= 1.000000 0.000051 0.000000 -0.000128 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8542544782 A.U. after 6 cycles NFock= 6 Conv=0.31D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000230664 0.000438148 0.000623278 2 6 0.000224495 -0.000547678 -0.000547604 3 6 0.000214793 0.000547689 -0.000551391 4 1 -0.000262655 -0.000438124 0.000610645 5 1 0.000005402 0.000136026 -0.000147032 6 1 0.000011653 -0.000162450 0.000075408 7 1 0.000097333 -0.000136007 -0.000110078 8 1 -0.000060357 0.000162396 0.000046774 ------------------------------------------------------------------- Cartesian Forces: Max 0.000623278 RMS 0.000336185 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000590562 RMS 0.000185232 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 494 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01121 0.05274 0.05289 0.05309 0.15963 Eigenvalues --- 0.16000 0.16000 0.16000 0.16093 0.16638 Eigenvalues --- 0.28300 0.34629 0.34636 0.34636 0.34636 Eigenvalues --- 0.34643 0.355591000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.82237430D-06 EMin= 1.12086945D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00383312 RMS(Int)= 0.00001185 Iteration 2 RMS(Cart)= 0.00001114 RMS(Int)= 0.00000239 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000239 Iteration 1 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000072 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06276 -0.00001 0.00000 0.00001 0.00001 2.06278 R2 2.91463 -0.00001 0.00000 -0.00013 -0.00013 2.91450 R3 2.06222 0.00007 0.00000 -0.00003 -0.00003 2.06220 R4 2.06315 -0.00007 0.00000 0.00005 0.00005 2.06319 R5 2.06276 -0.00001 0.00000 0.00001 0.00001 2.06278 R6 2.06222 0.00007 0.00000 -0.00003 -0.00003 2.06220 R7 2.06315 -0.00007 0.00000 0.00005 0.00005 2.06319 A1 1.95077 -0.00002 0.00000 -0.00002 -0.00002 1.95075 A2 1.87253 -0.00017 0.00000 0.00342 0.00342 1.87595 A3 1.86523 0.00018 0.00000 -0.00340 -0.00340 1.86183 A4 1.95191 -0.00005 0.00000 0.00175 0.00175 1.95366 A5 1.94917 0.00006 0.00000 -0.00184 -0.00184 1.94733 A6 1.86925 -0.00001 0.00000 0.00006 0.00006 1.86931 A7 1.95077 -0.00002 0.00000 -0.00002 -0.00002 1.95075 A8 1.95192 -0.00005 0.00000 0.00175 0.00175 1.95367 A9 1.94917 0.00006 0.00000 -0.00184 -0.00184 1.94733 A10 1.87253 -0.00017 0.00000 0.00342 0.00342 1.87595 A11 1.86523 0.00018 0.00000 -0.00340 -0.00340 1.86183 A12 1.86925 -0.00001 0.00000 0.00006 0.00006 1.86931 D1 -1.98095 0.00059 0.00000 0.00000 0.00000 -1.98095 D2 0.11896 0.00033 0.00000 0.00560 0.00560 0.12456 D3 2.21356 0.00033 0.00000 0.00561 0.00561 2.21917 D4 0.11896 0.00033 0.00000 0.00560 0.00560 0.12456 D5 2.21888 0.00007 0.00000 0.01120 0.01120 2.23008 D6 -1.96971 0.00007 0.00000 0.01121 0.01121 -1.95850 D7 2.21355 0.00033 0.00000 0.00561 0.00561 2.21917 D8 -1.96972 0.00007 0.00000 0.01121 0.01121 -1.95851 D9 0.12488 0.00007 0.00000 0.01123 0.01122 0.13610 Item Value Threshold Converged? Maximum Force 0.000130 0.000450 YES RMS Force 0.000066 0.000300 YES Maximum Displacement 0.008622 0.001800 NO RMS Displacement 0.003833 0.001200 NO Predicted change in Energy=-3.915944D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.585754 -0.843842 1.459092 2 6 0 -0.000908 0.002569 1.094295 3 6 0 1.431194 -0.002570 1.666755 4 1 0 1.603425 0.843842 2.334180 5 1 0 -0.542020 0.912856 1.357808 6 1 0 0.002097 -0.065130 0.004605 7 1 0 1.641562 -0.912855 2.230662 8 1 0 2.180167 0.065132 0.875254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091574 0.000000 3 C 2.195208 1.542288 0.000000 4 H 2.899407 2.195208 1.091574 0.000000 5 H 1.760159 1.091267 2.197050 2.358177 0.000000 6 H 1.751426 1.091795 2.192937 2.969411 1.756041 7 H 2.358181 2.197052 1.091267 1.760157 2.977100 8 H 2.969413 2.192939 1.091795 1.751423 2.891677 6 7 8 6 H 0.000000 7 H 2.891680 0.000000 8 H 2.349253 1.756042 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.3221129 19.6470239 19.6222519 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0484259379 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.68D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000564 0.000714 0.001410 Rot= 1.000000 -0.000060 0.000000 0.000149 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8542583891 A.U. after 6 cycles NFock= 6 Conv=0.47D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000376268 0.000666151 0.000943014 2 6 0.000376815 -0.001019280 -0.000941911 3 6 0.000376261 0.001019283 -0.000942029 4 1 -0.000377559 -0.000666122 0.000942616 5 1 0.000000495 0.000000698 -0.000000479 6 1 -0.000000161 0.000000905 -0.000000565 7 1 -0.000000154 -0.000000674 -0.000000533 8 1 0.000000570 -0.000000960 -0.000000112 ------------------------------------------------------------------- Cartesian Forces: Max 0.001019283 RMS 0.000543348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000960648 RMS 0.000282528 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 494 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.91D-06 DEPred=-3.92D-06 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 2.62D-02 DXNew= 5.0454D-01 7.8679D-02 Trust test= 9.99D-01 RLast= 2.62D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01122 0.05255 0.05289 0.05329 0.15960 Eigenvalues --- 0.16000 0.16000 0.16000 0.16094 0.16640 Eigenvalues --- 0.28299 0.34629 0.34636 0.34636 0.34636 Eigenvalues --- 0.34643 0.355611000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.12247306D-02 Quartic linear search produced a step of -0.00005. Iteration 1 RMS(Cart)= 0.00000776 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06278 0.00000 -0.00000 0.00000 0.00000 2.06278 R2 2.91450 -0.00000 0.00000 -0.00001 -0.00001 2.91449 R3 2.06220 0.00000 0.00000 0.00000 0.00000 2.06220 R4 2.06319 0.00000 -0.00000 0.00000 0.00000 2.06320 R5 2.06278 0.00000 -0.00000 0.00000 0.00000 2.06278 R6 2.06220 0.00000 0.00000 0.00000 0.00000 2.06220 R7 2.06319 0.00000 -0.00000 0.00000 0.00000 2.06320 A1 1.95075 0.00000 0.00000 0.00002 0.00002 1.95077 A2 1.87595 -0.00032 -0.00000 0.00000 0.00000 1.87595 A3 1.86183 0.00032 0.00000 -0.00000 -0.00000 1.86183 A4 1.95366 -0.00017 -0.00000 -0.00001 -0.00001 1.95366 A5 1.94733 0.00017 0.00000 -0.00000 -0.00000 1.94733 A6 1.86931 0.00000 -0.00000 -0.00001 -0.00001 1.86930 A7 1.95075 0.00000 0.00000 0.00002 0.00002 1.95077 A8 1.95367 -0.00017 -0.00000 -0.00001 -0.00001 1.95366 A9 1.94733 0.00017 0.00000 -0.00000 -0.00000 1.94733 A10 1.87595 -0.00032 -0.00000 0.00000 0.00000 1.87595 A11 1.86183 0.00032 0.00000 -0.00000 -0.00000 1.86183 A12 1.86931 0.00000 -0.00000 -0.00001 -0.00001 1.86930 D1 -1.98095 0.00096 -0.00000 0.00000 0.00000 -1.98095 D2 0.12456 0.00043 -0.00000 0.00001 0.00001 0.12457 D3 2.21917 0.00043 -0.00000 -0.00001 -0.00001 2.21916 D4 0.12456 0.00043 -0.00000 0.00001 0.00001 0.12457 D5 2.23008 -0.00009 -0.00000 0.00002 0.00002 2.23010 D6 -1.95850 -0.00009 -0.00000 0.00000 0.00000 -1.95850 D7 2.21917 0.00043 -0.00000 -0.00001 -0.00001 2.21916 D8 -1.95851 -0.00009 -0.00000 0.00000 0.00000 -1.95851 D9 0.13610 -0.00009 -0.00000 -0.00002 -0.00002 0.13608 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000019 0.001800 YES RMS Displacement 0.000008 0.001200 YES Predicted change in Energy=-2.880788D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0916 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5423 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0913 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0918 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0916 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0913 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0918 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.7696 -DE/DX = 0.0 ! ! A2 A(1,2,5) 107.4839 -DE/DX = -0.0003 ! ! A3 A(1,2,6) 106.675 -DE/DX = 0.0003 ! ! A4 A(3,2,5) 111.9367 -DE/DX = -0.0002 ! ! A5 A(3,2,6) 111.5737 -DE/DX = 0.0002 ! ! A6 A(5,2,6) 107.1034 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.7696 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.9369 -DE/DX = -0.0002 ! ! A9 A(2,3,8) 111.5738 -DE/DX = 0.0002 ! ! A10 A(4,3,7) 107.4837 -DE/DX = -0.0003 ! ! A11 A(4,3,8) 106.6748 -DE/DX = 0.0003 ! ! A12 A(7,3,8) 107.1035 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -113.5002 -DE/DX = 0.001 ! ! D2 D(1,2,3,7) 7.1368 -DE/DX = 0.0004 ! ! D3 D(1,2,3,8) 127.149 -DE/DX = 0.0004 ! ! D4 D(5,2,3,4) 7.1369 -DE/DX = 0.0004 ! ! D5 D(5,2,3,7) 127.7739 -DE/DX = -0.0001 ! ! D6 D(5,2,3,8) -112.2139 -DE/DX = -0.0001 ! ! D7 D(6,2,3,4) 127.1488 -DE/DX = 0.0004 ! ! D8 D(6,2,3,7) -112.2142 -DE/DX = -0.0001 ! ! D9 D(6,2,3,8) 7.798 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00080776 RMS(Int)= 0.00126405 Iteration 2 RMS(Cart)= 0.00000118 RMS(Int)= 0.00126405 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126405 Iteration 1 RMS(Cart)= 0.00047397 RMS(Int)= 0.00074194 Iteration 2 RMS(Cart)= 0.00027822 RMS(Int)= 0.00082699 Iteration 3 RMS(Cart)= 0.00016332 RMS(Int)= 0.00094160 Iteration 4 RMS(Cart)= 0.00009588 RMS(Int)= 0.00102394 Iteration 5 RMS(Cart)= 0.00005629 RMS(Int)= 0.00107622 Iteration 6 RMS(Cart)= 0.00003305 RMS(Int)= 0.00110806 Iteration 7 RMS(Cart)= 0.00001940 RMS(Int)= 0.00112712 Iteration 8 RMS(Cart)= 0.00001139 RMS(Int)= 0.00113842 Iteration 9 RMS(Cart)= 0.00000669 RMS(Int)= 0.00114510 Iteration 10 RMS(Cart)= 0.00000393 RMS(Int)= 0.00114903 Iteration 11 RMS(Cart)= 0.00000230 RMS(Int)= 0.00115134 Iteration 12 RMS(Cart)= 0.00000135 RMS(Int)= 0.00115270 Iteration 13 RMS(Cart)= 0.00000079 RMS(Int)= 0.00115350 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.585990 -0.842425 1.461641 2 6 0 -0.000449 0.001903 1.093146 3 6 0 1.431653 -0.001904 1.665606 4 1 0 1.601839 0.842425 2.336189 5 1 0 -0.541061 0.912224 1.357570 6 1 0 0.000917 -0.065669 0.003444 7 1 0 1.641030 -0.912222 2.229828 8 1 0 2.181821 0.065670 0.875227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091575 0.000000 3 C 2.195213 1.542284 0.000000 4 H 2.896575 2.195212 1.091575 0.000000 5 H 1.758306 1.091267 2.195932 2.356817 0.000000 6 H 1.753325 1.091796 2.194049 2.971411 1.756038 7 H 2.356820 2.195934 1.091267 1.758304 2.975056 8 H 2.971414 2.194051 1.091796 1.753322 2.891954 6 7 8 6 H 0.000000 7 H 2.891956 0.000000 8 H 2.352360 1.756039 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.3215376 19.6417009 19.6276658 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0484071703 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.68D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000482 -0.000616 -0.001206 Rot= 1.000000 0.000051 0.000000 -0.000129 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8542755205 A.U. after 6 cycles NFock= 6 Conv=0.30D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000256961 0.000490075 0.000690766 2 6 0.000251746 -0.000625143 -0.000615164 3 6 0.000241621 0.000625156 -0.000619120 4 1 -0.000290126 -0.000490049 0.000677664 5 1 0.000005373 0.000135276 -0.000147538 6 1 0.000011534 -0.000162117 0.000076307 7 1 0.000097703 -0.000135257 -0.000110421 8 1 -0.000060891 0.000162059 0.000047506 ------------------------------------------------------------------- Cartesian Forces: Max 0.000690766 RMS 0.000375090 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000660895 RMS 0.000204777 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 495 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01122 0.05272 0.05289 0.05312 0.15963 Eigenvalues --- 0.16000 0.16000 0.16000 0.16094 0.16640 Eigenvalues --- 0.28299 0.34629 0.34636 0.34636 0.34636 Eigenvalues --- 0.34643 0.355611000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.80696559D-06 EMin= 1.12245790D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00382539 RMS(Int)= 0.00001180 Iteration 2 RMS(Cart)= 0.00001110 RMS(Int)= 0.00000238 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000238 Iteration 1 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000072 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06278 -0.00001 0.00000 0.00001 0.00001 2.06279 R2 2.91449 -0.00001 0.00000 -0.00014 -0.00014 2.91435 R3 2.06220 0.00007 0.00000 -0.00003 -0.00003 2.06217 R4 2.06320 -0.00007 0.00000 0.00005 0.00005 2.06324 R5 2.06278 -0.00001 0.00000 0.00001 0.00001 2.06279 R6 2.06220 0.00007 0.00000 -0.00003 -0.00003 2.06217 R7 2.06320 -0.00007 0.00000 0.00005 0.00005 2.06324 A1 1.95076 -0.00002 0.00000 -0.00002 -0.00002 1.95073 A2 1.87308 -0.00019 0.00000 0.00342 0.00341 1.87649 A3 1.86474 0.00021 0.00000 -0.00339 -0.00340 1.86135 A4 1.95210 -0.00006 0.00000 0.00175 0.00174 1.95384 A5 1.94889 0.00007 0.00000 -0.00184 -0.00184 1.94705 A6 1.86930 -0.00001 0.00000 0.00006 0.00006 1.86936 A7 1.95076 -0.00002 0.00000 -0.00002 -0.00002 1.95073 A8 1.95210 -0.00006 0.00000 0.00175 0.00174 1.95384 A9 1.94889 0.00007 0.00000 -0.00184 -0.00184 1.94705 A10 1.87308 -0.00019 0.00000 0.00342 0.00341 1.87649 A11 1.86474 0.00021 0.00000 -0.00339 -0.00340 1.86134 A12 1.86930 -0.00001 0.00000 0.00006 0.00006 1.86937 D1 -1.97223 0.00066 0.00000 0.00000 0.00000 -1.97222 D2 0.12851 0.00036 0.00000 0.00559 0.00559 0.13410 D3 2.22311 0.00036 0.00000 0.00560 0.00560 2.22871 D4 0.12851 0.00036 0.00000 0.00559 0.00559 0.13410 D5 2.22924 0.00007 0.00000 0.01118 0.01118 2.24042 D6 -1.95934 0.00006 0.00000 0.01119 0.01119 -1.94815 D7 2.22311 0.00036 0.00000 0.00560 0.00560 2.22871 D8 -1.95935 0.00006 0.00000 0.01119 0.01119 -1.94816 D9 0.13526 0.00006 0.00000 0.01120 0.01120 0.14646 Item Value Threshold Converged? Maximum Force 0.000130 0.000450 YES RMS Force 0.000066 0.000300 YES Maximum Displacement 0.008595 0.001800 NO RMS Displacement 0.003825 0.001200 NO Predicted change in Energy=-3.908581D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.587258 -0.841253 1.462694 2 6 0 -0.000946 0.002679 1.094497 3 6 0 1.431082 -0.002680 1.666927 4 1 0 1.602032 0.841252 2.337826 5 1 0 -0.540329 0.915241 1.353591 6 1 0 0.002196 -0.070217 0.005117 7 1 0 1.643243 -0.915239 2.226441 8 1 0 2.179742 0.070219 0.875557 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091583 0.000000 3 C 2.195134 1.542209 0.000000 4 H 2.896493 2.195134 1.091582 0.000000 5 H 1.760505 1.091253 2.197094 2.358794 0.000000 6 H 1.751138 1.091821 2.192690 2.971832 1.756088 7 H 2.358797 2.197096 1.091253 1.760502 2.980020 8 H 2.971834 2.192691 1.091821 1.751135 2.888142 6 7 8 6 H 0.000000 7 H 2.888145 0.000000 8 H 2.349275 1.756089 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.3187207 19.6498190 19.6231268 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0493282755 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.68D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000561 0.000718 0.001403 Rot= 1.000000 -0.000060 0.000000 0.000150 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8542794238 A.U. after 6 cycles NFock= 6 Conv=0.48D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000402235 0.000719185 0.001008512 2 6 0.000402668 -0.001100244 -0.001007436 3 6 0.000402701 0.001100247 -0.001007320 4 1 -0.000403895 -0.000719154 0.001007963 5 1 0.000000474 0.000000688 -0.000000512 6 1 -0.000000189 0.000000953 -0.000000569 7 1 -0.000000116 -0.000000664 -0.000000540 8 1 0.000000593 -0.000001012 -0.000000097 ------------------------------------------------------------------- Cartesian Forces: Max 0.001100247 RMS 0.000583361 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001030257 RMS 0.000303002 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 495 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.90D-06 DEPred=-3.91D-06 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 2.62D-02 DXNew= 5.0454D-01 7.8538D-02 Trust test= 9.99D-01 RLast= 2.62D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01124 0.05253 0.05289 0.05332 0.15960 Eigenvalues --- 0.16000 0.16000 0.16000 0.16095 0.16642 Eigenvalues --- 0.28298 0.34629 0.34636 0.34636 0.34636 Eigenvalues --- 0.34643 0.355631000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.12414471D-02 Quartic linear search produced a step of -0.00008. Iteration 1 RMS(Cart)= 0.00000810 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06279 0.00000 -0.00000 0.00000 0.00000 2.06279 R2 2.91435 -0.00000 0.00000 -0.00001 -0.00001 2.91435 R3 2.06217 0.00000 0.00000 0.00000 0.00000 2.06217 R4 2.06324 0.00000 -0.00000 0.00000 0.00000 2.06324 R5 2.06279 0.00000 -0.00000 0.00000 0.00000 2.06279 R6 2.06217 0.00000 0.00000 0.00000 0.00000 2.06217 R7 2.06324 0.00000 -0.00000 0.00000 0.00000 2.06324 A1 1.95073 0.00000 0.00000 0.00002 0.00002 1.95075 A2 1.87649 -0.00034 -0.00000 0.00000 0.00000 1.87649 A3 1.86135 0.00034 0.00000 -0.00000 -0.00000 1.86135 A4 1.95384 -0.00019 -0.00000 -0.00001 -0.00001 1.95383 A5 1.94705 0.00018 0.00000 -0.00000 -0.00000 1.94705 A6 1.86936 0.00000 -0.00000 -0.00001 -0.00001 1.86935 A7 1.95073 0.00000 0.00000 0.00002 0.00002 1.95075 A8 1.95384 -0.00019 -0.00000 -0.00001 -0.00001 1.95383 A9 1.94705 0.00018 0.00000 -0.00000 -0.00000 1.94705 A10 1.87649 -0.00034 -0.00000 0.00000 0.00000 1.87649 A11 1.86134 0.00034 0.00000 -0.00000 -0.00000 1.86134 A12 1.86937 0.00000 -0.00000 -0.00001 -0.00001 1.86936 D1 -1.97222 0.00103 -0.00000 0.00000 0.00000 -1.97222 D2 0.13410 0.00046 -0.00000 0.00001 0.00001 0.13411 D3 2.22871 0.00047 -0.00000 -0.00001 -0.00001 2.22870 D4 0.13410 0.00046 -0.00000 0.00001 0.00001 0.13411 D5 2.24042 -0.00010 -0.00000 0.00002 0.00002 2.24044 D6 -1.94815 -0.00010 -0.00000 0.00000 0.00000 -1.94815 D7 2.22871 0.00047 -0.00000 -0.00001 -0.00001 2.22870 D8 -1.94816 -0.00010 -0.00000 0.00000 0.00000 -1.94816 D9 0.14646 -0.00010 -0.00000 -0.00002 -0.00002 0.14643 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000020 0.001800 YES RMS Displacement 0.000008 0.001200 YES Predicted change in Energy=-3.088372D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0916 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5422 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0913 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0918 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0916 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0913 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0918 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.7688 -DE/DX = 0.0 ! ! A2 A(1,2,5) 107.515 -DE/DX = -0.0003 ! ! A3 A(1,2,6) 106.6473 -DE/DX = 0.0003 ! ! A4 A(3,2,5) 111.9467 -DE/DX = -0.0002 ! ! A5 A(3,2,6) 111.5579 -DE/DX = 0.0002 ! ! A6 A(5,2,6) 107.1067 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.7687 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.9469 -DE/DX = -0.0002 ! ! A9 A(2,3,8) 111.558 -DE/DX = 0.0002 ! ! A10 A(4,3,7) 107.5148 -DE/DX = -0.0003 ! ! A11 A(4,3,8) 106.647 -DE/DX = 0.0003 ! ! A12 A(7,3,8) 107.1068 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -113.0002 -DE/DX = 0.001 ! ! D2 D(1,2,3,7) 7.6832 -DE/DX = 0.0005 ! ! D3 D(1,2,3,8) 127.6957 -DE/DX = 0.0005 ! ! D4 D(5,2,3,4) 7.6833 -DE/DX = 0.0005 ! ! D5 D(5,2,3,7) 128.3667 -DE/DX = -0.0001 ! ! D6 D(5,2,3,8) -111.6208 -DE/DX = -0.0001 ! ! D7 D(6,2,3,4) 127.6954 -DE/DX = 0.0005 ! ! D8 D(6,2,3,7) -111.6212 -DE/DX = -0.0001 ! ! D9 D(6,2,3,8) 8.3913 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00080706 RMS(Int)= 0.00126406 Iteration 2 RMS(Cart)= 0.00000118 RMS(Int)= 0.00126406 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126406 Iteration 1 RMS(Cart)= 0.00047357 RMS(Int)= 0.00074196 Iteration 2 RMS(Cart)= 0.00027798 RMS(Int)= 0.00082701 Iteration 3 RMS(Cart)= 0.00016319 RMS(Int)= 0.00094162 Iteration 4 RMS(Cart)= 0.00009580 RMS(Int)= 0.00102397 Iteration 5 RMS(Cart)= 0.00005624 RMS(Int)= 0.00107625 Iteration 6 RMS(Cart)= 0.00003302 RMS(Int)= 0.00110809 Iteration 7 RMS(Cart)= 0.00001939 RMS(Int)= 0.00112715 Iteration 8 RMS(Cart)= 0.00001138 RMS(Int)= 0.00113845 Iteration 9 RMS(Cart)= 0.00000668 RMS(Int)= 0.00114513 Iteration 10 RMS(Cart)= 0.00000392 RMS(Int)= 0.00114906 Iteration 11 RMS(Cart)= 0.00000230 RMS(Int)= 0.00115138 Iteration 12 RMS(Cart)= 0.00000135 RMS(Int)= 0.00115274 Iteration 13 RMS(Cart)= 0.00000079 RMS(Int)= 0.00115354 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.587489 -0.839827 1.465238 2 6 0 -0.000488 0.002008 1.093352 3 6 0 1.431540 -0.002009 1.665782 4 1 0 1.600446 0.839826 2.339828 5 1 0 -0.539378 0.914605 1.353352 6 1 0 0.001020 -0.070759 0.003959 7 1 0 1.642719 -0.914603 2.225613 8 1 0 2.181392 0.070761 0.875528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091584 0.000000 3 C 2.195139 1.542205 0.000000 4 H 2.893648 2.195138 1.091584 0.000000 5 H 1.758654 1.091253 2.195976 2.357450 0.000000 6 H 1.753038 1.091821 2.193803 2.973821 1.756085 7 H 2.357453 2.195978 1.091253 1.758651 2.977983 8 H 2.973824 2.193804 1.091822 1.753035 2.888421 6 7 8 6 H 0.000000 7 H 2.888424 0.000000 8 H 2.352378 1.756086 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.3181041 19.6444716 19.6285594 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0493048627 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.68D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000481 -0.000621 -0.001202 Rot= 1.000000 0.000052 0.000000 -0.000130 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8542980246 A.U. after 6 cycles NFock= 6 Conv=0.30D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000282744 0.000542030 0.000757001 2 6 0.000278473 -0.000702670 -0.000681488 3 6 0.000267978 0.000702685 -0.000685592 4 1 -0.000317105 -0.000542003 0.000743419 5 1 0.000005339 0.000134523 -0.000148031 6 1 0.000011412 -0.000161775 0.000077205 7 1 0.000098068 -0.000134504 -0.000110753 8 1 -0.000061422 0.000161714 0.000048240 ------------------------------------------------------------------- Cartesian Forces: Max 0.000757001 RMS 0.000413806 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000730362 RMS 0.000224283 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 496 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01124 0.05269 0.05290 0.05315 0.15962 Eigenvalues --- 0.16000 0.16000 0.16000 0.16095 0.16642 Eigenvalues --- 0.28298 0.34629 0.34636 0.34636 0.34636 Eigenvalues --- 0.34643 0.355631000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.79034692D-06 EMin= 1.12413583D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00381724 RMS(Int)= 0.00001175 Iteration 2 RMS(Cart)= 0.00001106 RMS(Int)= 0.00000237 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000237 Iteration 1 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06279 -0.00001 0.00000 0.00001 0.00001 2.06281 R2 2.91435 -0.00001 0.00000 -0.00015 -0.00015 2.91419 R3 2.06217 0.00007 0.00000 -0.00003 -0.00003 2.06214 R4 2.06324 -0.00007 0.00000 0.00005 0.00005 2.06329 R5 2.06279 -0.00001 0.00000 0.00001 0.00001 2.06281 R6 2.06217 0.00007 0.00000 -0.00003 -0.00003 2.06214 R7 2.06324 -0.00007 0.00000 0.00005 0.00005 2.06329 A1 1.95074 -0.00002 0.00000 -0.00002 -0.00003 1.95072 A2 1.87362 -0.00021 0.00000 0.00341 0.00341 1.87703 A3 1.86426 0.00023 0.00000 -0.00339 -0.00339 1.86087 A4 1.95227 -0.00007 0.00000 0.00174 0.00174 1.95401 A5 1.94862 0.00009 0.00000 -0.00184 -0.00184 1.94678 A6 1.86936 -0.00001 0.00000 0.00006 0.00007 1.86943 A7 1.95074 -0.00002 0.00000 -0.00002 -0.00003 1.95072 A8 1.95227 -0.00007 0.00000 0.00174 0.00174 1.95401 A9 1.94862 0.00009 0.00000 -0.00184 -0.00184 1.94678 A10 1.87362 -0.00021 0.00000 0.00341 0.00341 1.87702 A11 1.86426 0.00023 0.00000 -0.00339 -0.00339 1.86087 A12 1.86936 -0.00001 0.00000 0.00006 0.00007 1.86943 D1 -1.96350 0.00073 0.00000 0.00000 0.00000 -1.96350 D2 0.13804 0.00039 0.00000 0.00558 0.00558 0.14362 D3 2.23265 0.00039 0.00000 0.00559 0.00559 2.23824 D4 0.13804 0.00039 0.00000 0.00558 0.00558 0.14363 D5 2.23959 0.00006 0.00000 0.01116 0.01116 2.25075 D6 -1.94899 0.00006 0.00000 0.01117 0.01117 -1.93782 D7 2.23265 0.00039 0.00000 0.00559 0.00559 2.23823 D8 -1.94900 0.00006 0.00000 0.01117 0.01117 -1.93783 D9 0.14561 0.00006 0.00000 0.01118 0.01118 0.15679 Item Value Threshold Converged? Maximum Force 0.000129 0.000450 YES RMS Force 0.000066 0.000300 YES Maximum Displacement 0.008568 0.001800 NO RMS Displacement 0.003817 0.001200 NO Predicted change in Energy=-3.900608D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.588753 -0.838649 1.466285 2 6 0 -0.000980 0.002788 1.094696 3 6 0 1.430969 -0.002789 1.667095 4 1 0 1.600640 0.838649 2.341458 5 1 0 -0.538629 0.917598 1.349373 6 1 0 0.002288 -0.075293 0.005650 7 1 0 1.644919 -0.917597 2.222214 8 1 0 2.179307 0.075295 0.875879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091592 0.000000 3 C 2.195054 1.542125 0.000000 4 H 2.893561 2.195054 1.091591 0.000000 5 H 1.760848 1.091240 2.197129 2.359435 0.000000 6 H 1.750856 1.091846 2.192438 2.974225 1.756137 7 H 2.359438 2.197131 1.091240 1.760846 2.982896 8 H 2.974227 2.192439 1.091847 1.750853 2.884588 6 7 8 6 H 0.000000 7 H 2.884591 0.000000 8 H 2.349338 1.756138 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.3150968 19.6527344 19.6241315 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0502919283 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.68D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000558 0.000721 0.001395 Rot= 1.000000 -0.000060 0.000000 0.000151 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8543019197 A.U. after 6 cycles NFock= 6 Conv=0.48D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000427662 0.000772196 0.001072703 2 6 0.000427970 -0.001181171 -0.001071658 3 6 0.000428641 0.001181176 -0.001071287 4 1 -0.000429722 -0.000772163 0.001071990 5 1 0.000000453 0.000000677 -0.000000544 6 1 -0.000000217 0.000000999 -0.000000572 7 1 -0.000000078 -0.000000653 -0.000000548 8 1 0.000000614 -0.000001061 -0.000000083 ------------------------------------------------------------------- Cartesian Forces: Max 0.001181176 RMS 0.000622939 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001098943 RMS 0.000323206 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 496 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.90D-06 DEPred=-3.90D-06 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 2.61D-02 DXNew= 5.0454D-01 7.8387D-02 Trust test= 9.99D-01 RLast= 2.61D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01126 0.05250 0.05290 0.05335 0.15960 Eigenvalues --- 0.16000 0.16000 0.16000 0.16096 0.16644 Eigenvalues --- 0.28298 0.34628 0.34636 0.34636 0.34636 Eigenvalues --- 0.34643 0.355641000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.12590381D-02 Quartic linear search produced a step of -0.00011. Iteration 1 RMS(Cart)= 0.00000845 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06281 0.00000 -0.00000 0.00000 0.00000 2.06281 R2 2.91419 -0.00000 0.00000 -0.00001 -0.00001 2.91419 R3 2.06214 0.00000 0.00000 0.00000 0.00000 2.06215 R4 2.06329 0.00000 -0.00000 0.00000 0.00000 2.06329 R5 2.06281 0.00000 -0.00000 0.00000 0.00000 2.06281 R6 2.06214 0.00000 0.00000 0.00000 0.00000 2.06215 R7 2.06329 0.00000 -0.00000 0.00000 0.00000 2.06329 A1 1.95072 0.00000 0.00000 0.00002 0.00002 1.95074 A2 1.87703 -0.00036 -0.00000 0.00000 0.00000 1.87703 A3 1.86087 0.00037 0.00000 -0.00000 -0.00000 1.86087 A4 1.95401 -0.00020 -0.00000 -0.00001 -0.00001 1.95400 A5 1.94678 0.00020 0.00000 -0.00000 -0.00000 1.94677 A6 1.86943 0.00000 -0.00000 -0.00001 -0.00001 1.86941 A7 1.95072 0.00000 0.00000 0.00002 0.00002 1.95074 A8 1.95401 -0.00020 -0.00000 -0.00001 -0.00001 1.95400 A9 1.94678 0.00020 0.00000 -0.00000 -0.00000 1.94678 A10 1.87702 -0.00036 -0.00000 0.00000 0.00000 1.87703 A11 1.86087 0.00037 0.00000 -0.00000 -0.00000 1.86087 A12 1.86943 0.00000 -0.00000 -0.00001 -0.00001 1.86942 D1 -1.96350 0.00110 -0.00000 0.00000 0.00000 -1.96350 D2 0.14362 0.00050 -0.00000 0.00001 0.00001 0.14364 D3 2.23824 0.00050 -0.00000 -0.00001 -0.00001 2.23823 D4 0.14363 0.00050 -0.00000 0.00001 0.00001 0.14364 D5 2.25075 -0.00011 -0.00000 0.00002 0.00002 2.25077 D6 -1.93782 -0.00011 -0.00000 0.00000 0.00000 -1.93782 D7 2.23823 0.00050 -0.00000 -0.00001 -0.00001 2.23822 D8 -1.93783 -0.00011 -0.00000 0.00000 0.00000 -1.93783 D9 0.15679 -0.00010 -0.00000 -0.00002 -0.00002 0.15676 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000021 0.001800 YES RMS Displacement 0.000008 0.001200 YES Predicted change in Energy=-3.293354D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0916 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5421 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0912 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0918 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0916 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0912 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0918 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.7678 -DE/DX = 0.0 ! ! A2 A(1,2,5) 107.5458 -DE/DX = -0.0004 ! ! A3 A(1,2,6) 106.6201 -DE/DX = 0.0004 ! ! A4 A(3,2,5) 111.9564 -DE/DX = -0.0002 ! ! A5 A(3,2,6) 111.5421 -DE/DX = 0.0002 ! ! A6 A(5,2,6) 107.1102 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.7678 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.9566 -DE/DX = -0.0002 ! ! A9 A(2,3,8) 111.5422 -DE/DX = 0.0002 ! ! A10 A(4,3,7) 107.5456 -DE/DX = -0.0004 ! ! A11 A(4,3,8) 106.6198 -DE/DX = 0.0004 ! ! A12 A(7,3,8) 107.1103 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -112.5002 -DE/DX = 0.0011 ! ! D2 D(1,2,3,7) 8.229 -DE/DX = 0.0005 ! ! D3 D(1,2,3,8) 128.2416 -DE/DX = 0.0005 ! ! D4 D(5,2,3,4) 8.2292 -DE/DX = 0.0005 ! ! D5 D(5,2,3,7) 128.9584 -DE/DX = -0.0001 ! ! D6 D(5,2,3,8) -111.029 -DE/DX = -0.0001 ! ! D7 D(6,2,3,4) 128.2414 -DE/DX = 0.0005 ! ! D8 D(6,2,3,7) -111.0294 -DE/DX = -0.0001 ! ! D9 D(6,2,3,8) 8.9832 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00080636 RMS(Int)= 0.00126407 Iteration 2 RMS(Cart)= 0.00000118 RMS(Int)= 0.00126407 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126407 Iteration 1 RMS(Cart)= 0.00047316 RMS(Int)= 0.00074197 Iteration 2 RMS(Cart)= 0.00027775 RMS(Int)= 0.00082703 Iteration 3 RMS(Cart)= 0.00016305 RMS(Int)= 0.00094164 Iteration 4 RMS(Cart)= 0.00009572 RMS(Int)= 0.00102399 Iteration 5 RMS(Cart)= 0.00005620 RMS(Int)= 0.00107628 Iteration 6 RMS(Cart)= 0.00003299 RMS(Int)= 0.00110812 Iteration 7 RMS(Cart)= 0.00001937 RMS(Int)= 0.00112718 Iteration 8 RMS(Cart)= 0.00001137 RMS(Int)= 0.00113849 Iteration 9 RMS(Cart)= 0.00000668 RMS(Int)= 0.00114517 Iteration 10 RMS(Cart)= 0.00000392 RMS(Int)= 0.00114910 Iteration 11 RMS(Cart)= 0.00000230 RMS(Int)= 0.00115141 Iteration 12 RMS(Cart)= 0.00000135 RMS(Int)= 0.00115277 Iteration 13 RMS(Cart)= 0.00000079 RMS(Int)= 0.00115357 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.588978 -0.837214 1.468823 2 6 0 -0.000524 0.002113 1.093554 3 6 0 1.431426 -0.002114 1.665953 4 1 0 1.599053 0.837214 2.343452 5 1 0 -0.537685 0.916958 1.349134 6 1 0 0.001116 -0.075839 0.004495 7 1 0 1.644400 -0.916956 2.221390 8 1 0 2.180953 0.075841 0.875850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091593 0.000000 3 C 2.195059 1.542121 0.000000 4 H 2.890703 2.195059 1.091593 0.000000 5 H 1.758999 1.091240 2.196011 2.358109 0.000000 6 H 1.752758 1.091847 2.193551 2.976204 1.756134 7 H 2.358112 2.196014 1.091240 1.758997 2.980868 8 H 2.976206 2.193552 1.091847 1.752756 2.884869 6 7 8 6 H 0.000000 7 H 2.884872 0.000000 8 H 2.352436 1.756135 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.3144395 19.6473629 19.6295824 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0502638894 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.68D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000479 -0.000625 -0.001199 Rot= 1.000000 0.000052 0.000000 -0.000130 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8543219707 A.U. after 6 cycles NFock= 6 Conv=0.30D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000307992 0.000593958 0.000821929 2 6 0.000304655 -0.000780176 -0.000746524 3 6 0.000293843 0.000780194 -0.000750755 4 1 -0.000343571 -0.000593930 0.000807859 5 1 0.000005299 0.000133767 -0.000148512 6 1 0.000011286 -0.000161424 0.000078101 7 1 0.000098429 -0.000133748 -0.000111072 8 1 -0.000061949 0.000161359 0.000048974 ------------------------------------------------------------------- Cartesian Forces: Max 0.000821929 RMS 0.000452242 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000798904 RMS 0.000243679 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 497 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01126 0.05267 0.05290 0.05318 0.15962 Eigenvalues --- 0.16000 0.16000 0.16000 0.16096 0.16644 Eigenvalues --- 0.28298 0.34628 0.34636 0.34636 0.34636 Eigenvalues --- 0.34643 0.355641000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.77255061D-06 EMin= 1.12590123D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00380866 RMS(Int)= 0.00001170 Iteration 2 RMS(Cart)= 0.00001101 RMS(Int)= 0.00000236 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000236 Iteration 1 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06281 -0.00001 0.00000 0.00002 0.00002 2.06283 R2 2.91419 -0.00001 0.00000 -0.00016 -0.00016 2.91402 R3 2.06215 0.00007 0.00000 -0.00002 -0.00002 2.06212 R4 2.06329 -0.00007 0.00000 0.00005 0.00005 2.06334 R5 2.06281 -0.00001 0.00000 0.00002 0.00002 2.06283 R6 2.06215 0.00007 0.00000 -0.00002 -0.00002 2.06212 R7 2.06329 -0.00007 0.00000 0.00005 0.00005 2.06334 A1 1.95073 -0.00002 0.00000 -0.00002 -0.00003 1.95070 A2 1.87416 -0.00023 0.00000 0.00341 0.00340 1.87756 A3 1.86379 0.00025 0.00000 -0.00338 -0.00338 1.86041 A4 1.95244 -0.00008 0.00000 0.00173 0.00173 1.95417 A5 1.94834 0.00010 0.00000 -0.00184 -0.00184 1.94650 A6 1.86942 -0.00001 0.00000 0.00007 0.00007 1.86949 A7 1.95073 -0.00002 0.00000 -0.00002 -0.00003 1.95070 A8 1.95244 -0.00008 0.00000 0.00173 0.00173 1.95417 A9 1.94834 0.00010 0.00000 -0.00184 -0.00184 1.94650 A10 1.87416 -0.00023 0.00000 0.00340 0.00340 1.87756 A11 1.86378 0.00025 0.00000 -0.00338 -0.00338 1.86040 A12 1.86942 -0.00001 0.00000 0.00007 0.00007 1.86949 D1 -1.95477 0.00080 0.00000 0.00000 0.00000 -1.95477 D2 0.14757 0.00042 0.00000 0.00557 0.00557 0.15314 D3 2.24218 0.00042 0.00000 0.00558 0.00558 2.24775 D4 0.14757 0.00042 0.00000 0.00557 0.00557 0.15314 D5 2.24991 0.00005 0.00000 0.01114 0.01114 2.26105 D6 -1.93866 0.00005 0.00000 0.01115 0.01115 -1.92752 D7 2.24217 0.00042 0.00000 0.00558 0.00558 2.24775 D8 -1.93867 0.00005 0.00000 0.01115 0.01115 -1.92752 D9 0.15594 0.00005 0.00000 0.01115 0.01115 0.16709 Item Value Threshold Converged? Maximum Force 0.000129 0.000450 YES RMS Force 0.000066 0.000300 YES Maximum Displacement 0.008539 0.001800 NO RMS Displacement 0.003808 0.001200 NO Predicted change in Energy=-3.892041D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.590237 -0.836032 1.469865 2 6 0 -0.001010 0.002896 1.094893 3 6 0 1.430855 -0.002897 1.667258 4 1 0 1.599247 0.836031 2.345075 5 1 0 -0.536919 0.919928 1.345156 6 1 0 0.002373 -0.080357 0.006204 7 1 0 1.646587 -0.919926 2.217979 8 1 0 2.178864 0.080359 0.876222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091601 0.000000 3 C 2.194969 1.542035 0.000000 4 H 2.890610 2.194970 1.091601 0.000000 5 H 1.761190 1.091228 2.197155 2.360102 0.000000 6 H 1.750581 1.091873 2.192182 2.976590 1.756188 7 H 2.360105 2.197158 1.091228 1.761188 2.985730 8 H 2.976592 2.192183 1.091873 1.750578 2.881015 6 7 8 6 H 0.000000 7 H 2.881018 0.000000 8 H 2.349441 1.756189 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.3112447 19.6557668 19.6252648 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0513157553 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.68D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000555 0.000725 0.001387 Rot= 1.000000 -0.000061 0.000000 0.000151 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8543258570 A.U. after 6 cycles NFock= 6 Conv=0.48D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000452529 0.000825129 0.001135536 2 6 0.000452703 -0.001261979 -0.001134525 3 6 0.000454060 0.001261985 -0.001133882 4 1 -0.000455018 -0.000825094 0.001134647 5 1 0.000000432 0.000000664 -0.000000576 6 1 -0.000000244 0.000001044 -0.000000575 7 1 -0.000000040 -0.000000641 -0.000000555 8 1 0.000000636 -0.000001108 -0.000000069 ------------------------------------------------------------------- Cartesian Forces: Max 0.001261985 RMS 0.000662050 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001166648 RMS 0.000343122 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 497 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.89D-06 DEPred=-3.89D-06 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 2.61D-02 DXNew= 5.0454D-01 7.8228D-02 Trust test= 9.99D-01 RLast= 2.61D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01128 0.05248 0.05290 0.05338 0.15959 Eigenvalues --- 0.16000 0.16000 0.16000 0.16097 0.16646 Eigenvalues --- 0.28297 0.34628 0.34636 0.34636 0.34636 Eigenvalues --- 0.34643 0.355661000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.12774855D-02 Quartic linear search produced a step of -0.00014. Iteration 1 RMS(Cart)= 0.00000880 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06283 0.00000 -0.00000 0.00000 0.00000 2.06283 R2 2.91402 -0.00000 0.00000 -0.00001 -0.00001 2.91402 R3 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R4 2.06334 0.00000 -0.00000 0.00000 0.00000 2.06334 R5 2.06283 0.00000 -0.00000 0.00000 0.00000 2.06283 R6 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R7 2.06334 0.00000 -0.00000 0.00000 0.00000 2.06334 A1 1.95070 0.00000 0.00000 0.00002 0.00002 1.95072 A2 1.87756 -0.00038 -0.00000 0.00000 0.00000 1.87756 A3 1.86041 0.00039 0.00000 -0.00000 -0.00000 1.86041 A4 1.95417 -0.00021 -0.00000 -0.00001 -0.00001 1.95416 A5 1.94650 0.00021 0.00000 -0.00000 -0.00000 1.94650 A6 1.86949 0.00000 -0.00000 -0.00001 -0.00001 1.86948 A7 1.95070 0.00000 0.00000 0.00002 0.00002 1.95072 A8 1.95417 -0.00021 -0.00000 -0.00001 -0.00001 1.95417 A9 1.94650 0.00021 0.00000 -0.00000 -0.00000 1.94650 A10 1.87756 -0.00038 -0.00000 0.00000 0.00000 1.87756 A11 1.86040 0.00039 0.00000 -0.00000 -0.00000 1.86040 A12 1.86949 0.00000 -0.00000 -0.00001 -0.00001 1.86948 D1 -1.95477 0.00117 -0.00000 0.00000 0.00000 -1.95477 D2 0.15314 0.00053 -0.00000 0.00001 0.00001 0.15315 D3 2.24775 0.00053 -0.00000 -0.00001 -0.00001 2.24774 D4 0.15314 0.00053 -0.00000 0.00001 0.00001 0.15315 D5 2.26105 -0.00011 -0.00000 0.00002 0.00002 2.26108 D6 -1.92752 -0.00011 -0.00000 0.00000 0.00000 -1.92752 D7 2.24775 0.00053 -0.00000 -0.00001 -0.00001 2.24774 D8 -1.92752 -0.00011 -0.00000 0.00000 0.00000 -1.92752 D9 0.16709 -0.00011 -0.00000 -0.00002 -0.00002 0.16707 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000022 0.001800 YES RMS Displacement 0.000009 0.001200 YES Predicted change in Energy=-3.495558D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0916 -DE/DX = 0.0 ! ! R2 R(2,3) 1.542 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0912 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0919 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0916 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0912 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0919 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.7668 -DE/DX = 0.0 ! ! A2 A(1,2,5) 107.5764 -DE/DX = -0.0004 ! ! A3 A(1,2,6) 106.5934 -DE/DX = 0.0004 ! ! A4 A(3,2,5) 111.9657 -DE/DX = -0.0002 ! ! A5 A(3,2,6) 111.5264 -DE/DX = 0.0002 ! ! A6 A(5,2,6) 107.1138 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.7668 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.9659 -DE/DX = -0.0002 ! ! A9 A(2,3,8) 111.5265 -DE/DX = 0.0002 ! ! A10 A(4,3,7) 107.5762 -DE/DX = -0.0004 ! ! A11 A(4,3,8) 106.5932 -DE/DX = 0.0004 ! ! A12 A(7,3,8) 107.1139 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -112.0002 -DE/DX = 0.0012 ! ! D2 D(1,2,3,7) 8.7743 -DE/DX = 0.0005 ! ! D3 D(1,2,3,8) 128.7868 -DE/DX = 0.0005 ! ! D4 D(5,2,3,4) 8.7744 -DE/DX = 0.0005 ! ! D5 D(5,2,3,7) 129.5488 -DE/DX = -0.0001 ! ! D6 D(5,2,3,8) -110.4386 -DE/DX = -0.0001 ! ! D7 D(6,2,3,4) 128.7867 -DE/DX = 0.0005 ! ! D8 D(6,2,3,7) -110.4389 -DE/DX = -0.0001 ! ! D9 D(6,2,3,8) 9.5737 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00080565 RMS(Int)= 0.00126408 Iteration 2 RMS(Cart)= 0.00000119 RMS(Int)= 0.00126408 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126408 Iteration 1 RMS(Cart)= 0.00047275 RMS(Int)= 0.00074199 Iteration 2 RMS(Cart)= 0.00027751 RMS(Int)= 0.00082705 Iteration 3 RMS(Cart)= 0.00016291 RMS(Int)= 0.00094166 Iteration 4 RMS(Cart)= 0.00009564 RMS(Int)= 0.00102402 Iteration 5 RMS(Cart)= 0.00005615 RMS(Int)= 0.00107631 Iteration 6 RMS(Cart)= 0.00003297 RMS(Int)= 0.00110816 Iteration 7 RMS(Cart)= 0.00001936 RMS(Int)= 0.00112722 Iteration 8 RMS(Cart)= 0.00001136 RMS(Int)= 0.00113852 Iteration 9 RMS(Cart)= 0.00000667 RMS(Int)= 0.00114520 Iteration 10 RMS(Cart)= 0.00000392 RMS(Int)= 0.00114914 Iteration 11 RMS(Cart)= 0.00000230 RMS(Int)= 0.00115145 Iteration 12 RMS(Cart)= 0.00000135 RMS(Int)= 0.00115281 Iteration 13 RMS(Cart)= 0.00000079 RMS(Int)= 0.00115361 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.590456 -0.834588 1.472398 2 6 0 -0.000555 0.002216 1.093754 3 6 0 1.431311 -0.002217 1.666120 4 1 0 1.597660 0.834587 2.347061 5 1 0 -0.535983 0.919284 1.344915 6 1 0 0.001205 -0.080907 0.005051 7 1 0 1.646076 -0.919282 2.217160 8 1 0 2.180505 0.080908 0.876192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091602 0.000000 3 C 2.194974 1.542032 0.000000 4 H 2.887739 2.194974 1.091602 0.000000 5 H 1.759343 1.091228 2.196038 2.358793 0.000000 6 H 1.752485 1.091873 2.193295 2.978558 1.756186 7 H 2.358796 2.196040 1.091228 1.759340 2.983709 8 H 2.978560 2.193297 1.091873 1.752483 2.881299 6 7 8 6 H 0.000000 7 H 2.881302 0.000000 8 H 2.352535 1.756187 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.3105475 19.6503714 19.6307336 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0512831292 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.68D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000478 -0.000629 -0.001195 Rot= 1.000000 0.000053 0.000000 -0.000131 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8543473374 A.U. after 6 cycles NFock= 6 Conv=0.30D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000332687 0.000645804 0.000885500 2 6 0.000330270 -0.000857577 -0.000810221 3 6 0.000319195 0.000857597 -0.000814557 4 1 -0.000369502 -0.000645776 0.000870932 5 1 0.000005254 0.000133009 -0.000148980 6 1 0.000011156 -0.000161063 0.000078996 7 1 0.000098786 -0.000132990 -0.000111379 8 1 -0.000062474 0.000160997 0.000049709 ------------------------------------------------------------------- Cartesian Forces: Max 0.000885500 RMS 0.000490329 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000866466 RMS 0.000262911 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 498 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01128 0.05265 0.05291 0.05321 0.15962 Eigenvalues --- 0.16000 0.16000 0.16000 0.16097 0.16646 Eigenvalues --- 0.28297 0.34628 0.34636 0.34636 0.34636 Eigenvalues --- 0.34643 0.355661000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.75360891D-06 EMin= 1.12775233D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00379967 RMS(Int)= 0.00001164 Iteration 2 RMS(Cart)= 0.00001097 RMS(Int)= 0.00000235 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000235 Iteration 1 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06283 -0.00001 0.00000 0.00002 0.00002 2.06284 R2 2.91402 -0.00002 0.00000 -0.00017 -0.00017 2.91385 R3 2.06212 0.00007 0.00000 -0.00002 -0.00002 2.06210 R4 2.06334 -0.00007 0.00000 0.00005 0.00005 2.06339 R5 2.06283 -0.00001 0.00000 0.00002 0.00002 2.06284 R6 2.06212 0.00007 0.00000 -0.00002 -0.00002 2.06210 R7 2.06334 -0.00007 0.00000 0.00005 0.00005 2.06339 A1 1.95071 -0.00002 0.00000 -0.00002 -0.00003 1.95068 A2 1.87470 -0.00026 0.00000 0.00340 0.00339 1.87809 A3 1.86332 0.00028 0.00000 -0.00337 -0.00337 1.85995 A4 1.95260 -0.00009 0.00000 0.00172 0.00172 1.95432 A5 1.94807 0.00011 0.00000 -0.00184 -0.00184 1.94623 A6 1.86948 -0.00001 0.00000 0.00007 0.00007 1.86955 A7 1.95071 -0.00002 0.00000 -0.00002 -0.00003 1.95068 A8 1.95260 -0.00009 0.00000 0.00172 0.00172 1.95433 A9 1.94807 0.00011 0.00000 -0.00184 -0.00184 1.94623 A10 1.87469 -0.00026 0.00000 0.00340 0.00339 1.87809 A11 1.86332 0.00028 0.00000 -0.00337 -0.00337 1.85995 A12 1.86948 -0.00001 0.00000 0.00007 0.00007 1.86955 D1 -1.94605 0.00087 0.00000 0.00000 0.00000 -1.94605 D2 0.15708 0.00046 0.00000 0.00556 0.00556 0.16264 D3 2.25169 0.00046 0.00000 0.00556 0.00556 2.25726 D4 0.15709 0.00046 0.00000 0.00556 0.00556 0.16265 D5 2.26022 0.00004 0.00000 0.01112 0.01112 2.27134 D6 -1.92836 0.00004 0.00000 0.01112 0.01112 -1.91724 D7 2.25169 0.00046 0.00000 0.00556 0.00556 2.25725 D8 -1.92836 0.00004 0.00000 0.01112 0.01112 -1.91724 D9 0.16625 0.00004 0.00000 0.01113 0.01112 0.17737 Item Value Threshold Converged? Maximum Force 0.000129 0.000450 YES RMS Force 0.000066 0.000300 YES Maximum Displacement 0.008509 0.001800 NO RMS Displacement 0.003799 0.001200 NO Predicted change in Energy=-3.882897D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.591710 -0.833401 1.473433 2 6 0 -0.001036 0.003003 1.095086 3 6 0 1.430741 -0.003004 1.667416 4 1 0 1.597854 0.833400 2.348676 5 1 0 -0.535200 0.922230 1.340938 6 1 0 0.002450 -0.085409 0.006778 7 1 0 1.648249 -0.922228 2.213739 8 1 0 2.178412 0.085411 0.876585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091610 0.000000 3 C 2.194879 1.541941 0.000000 4 H 2.887640 2.194880 1.091610 0.000000 5 H 1.761530 1.091216 2.197172 2.360793 0.000000 6 H 1.750313 1.091899 2.191922 2.978927 1.756242 7 H 2.360796 2.197175 1.091216 1.761527 2.988521 8 H 2.978929 2.191923 1.091899 1.750310 2.877425 6 7 8 6 H 0.000000 7 H 2.877429 0.000000 8 H 2.349585 1.756243 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.3071684 19.6589126 19.6265256 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0523985712 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.68D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000551 0.000728 0.001380 Rot= 1.000000 -0.000061 0.000000 0.000152 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8543512143 A.U. after 6 cycles NFock= 6 Conv=0.48D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000476816 0.000877927 0.001196962 2 6 0.000476849 -0.001342583 -0.001195989 3 6 0.000478937 0.001342590 -0.001195055 4 1 -0.000479764 -0.000877891 0.001195885 5 1 0.000000410 0.000000650 -0.000000606 6 1 -0.000000272 0.000001087 -0.000000578 7 1 -0.000000001 -0.000000627 -0.000000563 8 1 0.000000656 -0.000001153 -0.000000056 ------------------------------------------------------------------- Cartesian Forces: Max 0.001342590 RMS 0.000700661 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001233318 RMS 0.000362734 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 498 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.88D-06 DEPred=-3.88D-06 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 2.60D-02 DXNew= 5.0454D-01 7.8059D-02 Trust test= 9.98D-01 RLast= 2.60D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01130 0.05246 0.05291 0.05341 0.15959 Eigenvalues --- 0.16000 0.16000 0.16000 0.16098 0.16648 Eigenvalues --- 0.28296 0.34628 0.34636 0.34636 0.34636 Eigenvalues --- 0.34643 0.355671000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.12967700D-02 Quartic linear search produced a step of -0.00017. Iteration 1 RMS(Cart)= 0.00000914 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06284 0.00000 -0.00000 0.00000 0.00000 2.06285 R2 2.91385 -0.00000 0.00000 -0.00001 -0.00001 2.91384 R3 2.06210 0.00000 0.00000 0.00000 0.00000 2.06210 R4 2.06339 0.00000 -0.00000 0.00000 0.00000 2.06339 R5 2.06284 0.00000 -0.00000 0.00000 0.00000 2.06285 R6 2.06210 0.00000 0.00000 0.00000 0.00000 2.06210 R7 2.06339 0.00000 -0.00000 0.00000 0.00000 2.06339 A1 1.95068 0.00000 0.00000 0.00002 0.00002 1.95070 A2 1.87809 -0.00040 -0.00000 0.00000 0.00000 1.87809 A3 1.85995 0.00041 0.00000 -0.00000 -0.00000 1.85995 A4 1.95432 -0.00022 -0.00000 -0.00001 -0.00001 1.95432 A5 1.94623 0.00022 0.00000 -0.00000 -0.00000 1.94623 A6 1.86955 0.00000 -0.00000 -0.00001 -0.00001 1.86954 A7 1.95068 0.00000 0.00000 0.00002 0.00002 1.95070 A8 1.95433 -0.00022 -0.00000 -0.00001 -0.00001 1.95432 A9 1.94623 0.00022 0.00000 -0.00000 -0.00000 1.94623 A10 1.87809 -0.00040 -0.00000 0.00000 0.00000 1.87809 A11 1.85995 0.00041 0.00000 -0.00000 -0.00000 1.85995 A12 1.86955 0.00000 -0.00000 -0.00001 -0.00001 1.86954 D1 -1.94605 0.00123 -0.00000 0.00000 0.00000 -1.94604 D2 0.16264 0.00056 -0.00000 0.00001 0.00001 0.16266 D3 2.25726 0.00056 -0.00000 -0.00001 -0.00001 2.25725 D4 0.16265 0.00056 -0.00000 0.00001 0.00001 0.16266 D5 2.27134 -0.00012 -0.00000 0.00003 0.00002 2.27136 D6 -1.91724 -0.00012 -0.00000 0.00000 0.00000 -1.91724 D7 2.25725 0.00056 -0.00000 -0.00001 -0.00001 2.25724 D8 -1.91724 -0.00012 -0.00000 0.00000 0.00000 -1.91724 D9 0.17737 -0.00012 -0.00000 -0.00002 -0.00002 0.17735 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000024 0.001800 YES RMS Displacement 0.000009 0.001200 YES Predicted change in Energy=-3.694816D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0916 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5419 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0912 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0919 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0916 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0912 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0919 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.7657 -DE/DX = 0.0 ! ! A2 A(1,2,5) 107.6067 -DE/DX = -0.0004 ! ! A3 A(1,2,6) 106.5673 -DE/DX = 0.0004 ! ! A4 A(3,2,5) 111.9745 -DE/DX = -0.0002 ! ! A5 A(3,2,6) 111.5106 -DE/DX = 0.0002 ! ! A6 A(5,2,6) 107.1175 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.7657 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.9747 -DE/DX = -0.0002 ! ! A9 A(2,3,8) 111.5107 -DE/DX = 0.0002 ! ! A10 A(4,3,7) 107.6065 -DE/DX = -0.0004 ! ! A11 A(4,3,8) 106.5672 -DE/DX = 0.0004 ! ! A12 A(7,3,8) 107.1176 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -111.5002 -DE/DX = 0.0012 ! ! D2 D(1,2,3,7) 9.3188 -DE/DX = 0.0006 ! ! D3 D(1,2,3,8) 129.3313 -DE/DX = 0.0006 ! ! D4 D(5,2,3,4) 9.319 -DE/DX = 0.0006 ! ! D5 D(5,2,3,7) 130.138 -DE/DX = -0.0001 ! ! D6 D(5,2,3,8) -109.8495 -DE/DX = -0.0001 ! ! D7 D(6,2,3,4) 129.3312 -DE/DX = 0.0006 ! ! D8 D(6,2,3,7) -109.8498 -DE/DX = -0.0001 ! ! D9 D(6,2,3,8) 10.1627 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00080494 RMS(Int)= 0.00126409 Iteration 2 RMS(Cart)= 0.00000119 RMS(Int)= 0.00126409 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126409 Iteration 1 RMS(Cart)= 0.00047234 RMS(Int)= 0.00074201 Iteration 2 RMS(Cart)= 0.00027727 RMS(Int)= 0.00082706 Iteration 3 RMS(Cart)= 0.00016278 RMS(Int)= 0.00094168 Iteration 4 RMS(Cart)= 0.00009557 RMS(Int)= 0.00102404 Iteration 5 RMS(Cart)= 0.00005611 RMS(Int)= 0.00107634 Iteration 6 RMS(Cart)= 0.00003294 RMS(Int)= 0.00110819 Iteration 7 RMS(Cart)= 0.00001934 RMS(Int)= 0.00112725 Iteration 8 RMS(Cart)= 0.00001136 RMS(Int)= 0.00113856 Iteration 9 RMS(Cart)= 0.00000667 RMS(Int)= 0.00114524 Iteration 10 RMS(Cart)= 0.00000391 RMS(Int)= 0.00114918 Iteration 11 RMS(Cart)= 0.00000230 RMS(Int)= 0.00115149 Iteration 12 RMS(Cart)= 0.00000135 RMS(Int)= 0.00115285 Iteration 13 RMS(Cart)= 0.00000079 RMS(Int)= 0.00115365 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.591924 -0.831948 1.475961 2 6 0 -0.000583 0.002318 1.093951 3 6 0 1.431195 -0.002319 1.666281 4 1 0 1.596267 0.831947 2.350654 5 1 0 -0.534272 0.921582 1.340697 6 1 0 0.001286 -0.085963 0.005628 7 1 0 1.647744 -0.921580 2.212925 8 1 0 2.180048 0.085964 0.876554 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091612 0.000000 3 C 2.194884 1.541938 0.000000 4 H 2.884756 2.194884 1.091612 0.000000 5 H 1.759684 1.091216 2.196056 2.359502 0.000000 6 H 1.752219 1.091900 2.193036 2.980885 1.756239 7 H 2.359505 2.196058 1.091216 1.759681 2.986507 8 H 2.980886 2.193037 1.091900 1.752217 2.877711 6 7 8 6 H 0.000000 7 H 2.877714 0.000000 8 H 2.352674 1.756240 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.3064320 19.6534937 19.6320119 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0523613992 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.68D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000476 -0.000633 -0.001191 Rot= 1.000000 0.000053 0.000000 -0.000132 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8543741024 A.U. after 6 cycles NFock= 6 Conv=0.30D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000356808 0.000697512 0.000947665 2 6 0.000355301 -0.000934788 -0.000872529 3 6 0.000344014 0.000934811 -0.000876950 4 1 -0.000394878 -0.000697484 0.000932591 5 1 0.000005204 0.000132249 -0.000149435 6 1 0.000011023 -0.000160694 0.000079889 7 1 0.000099138 -0.000132230 -0.000111675 8 1 -0.000062994 0.000160625 0.000050444 ------------------------------------------------------------------- Cartesian Forces: Max 0.000947665 RMS 0.000528005 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000932993 RMS 0.000281936 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 499 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01130 0.05263 0.05291 0.05324 0.15961 Eigenvalues --- 0.16000 0.16000 0.16000 0.16098 0.16648 Eigenvalues --- 0.28296 0.34628 0.34636 0.34636 0.34636 Eigenvalues --- 0.34643 0.355671000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.73355518D-06 EMin= 1.12968716D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00379028 RMS(Int)= 0.00001158 Iteration 2 RMS(Cart)= 0.00001092 RMS(Int)= 0.00000234 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000234 Iteration 1 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06285 -0.00001 0.00000 0.00002 0.00002 2.06286 R2 2.91384 -0.00002 0.00000 -0.00018 -0.00018 2.91366 R3 2.06210 0.00007 0.00000 -0.00002 -0.00002 2.06208 R4 2.06339 -0.00007 0.00000 0.00005 0.00005 2.06344 R5 2.06285 -0.00001 0.00000 0.00002 0.00002 2.06286 R6 2.06210 0.00008 0.00000 -0.00002 -0.00002 2.06208 R7 2.06339 -0.00007 0.00000 0.00005 0.00005 2.06344 A1 1.95069 -0.00003 0.00000 -0.00003 -0.00003 1.95066 A2 1.87523 -0.00028 0.00000 0.00339 0.00339 1.87862 A3 1.86287 0.00030 0.00000 -0.00336 -0.00337 1.85951 A4 1.95276 -0.00010 0.00000 0.00172 0.00172 1.95447 A5 1.94779 0.00012 0.00000 -0.00184 -0.00184 1.94595 A6 1.86955 -0.00001 0.00000 0.00007 0.00007 1.86962 A7 1.95069 -0.00003 0.00000 -0.00003 -0.00003 1.95066 A8 1.95276 -0.00010 0.00000 0.00172 0.00172 1.95448 A9 1.94779 0.00012 0.00000 -0.00184 -0.00184 1.94596 A10 1.87522 -0.00028 0.00000 0.00339 0.00339 1.87861 A11 1.86287 0.00030 0.00000 -0.00336 -0.00337 1.85950 A12 1.86955 -0.00001 0.00000 0.00007 0.00007 1.86962 D1 -1.93732 0.00093 0.00000 0.00000 0.00000 -1.93732 D2 0.16659 0.00048 0.00000 0.00555 0.00555 0.17214 D3 2.26120 0.00049 0.00000 0.00555 0.00555 2.26675 D4 0.16659 0.00048 0.00000 0.00555 0.00555 0.17214 D5 2.27050 0.00004 0.00000 0.01109 0.01110 2.28159 D6 -1.91808 0.00004 0.00000 0.01110 0.01110 -1.90698 D7 2.26120 0.00049 0.00000 0.00555 0.00555 2.26674 D8 -1.91808 0.00004 0.00000 0.01110 0.01110 -1.90699 D9 0.17653 0.00004 0.00000 0.01110 0.01110 0.18763 Item Value Threshold Converged? Maximum Force 0.000128 0.000450 YES RMS Force 0.000066 0.000300 YES Maximum Displacement 0.008477 0.001800 NO RMS Displacement 0.003790 0.001200 NO Predicted change in Energy=-3.873191D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.593172 -0.830757 1.476991 2 6 0 -0.001058 0.003108 1.095277 3 6 0 1.430625 -0.003109 1.667569 4 1 0 1.596462 0.830756 2.352261 5 1 0 -0.533472 0.924503 1.336721 6 1 0 0.002520 -0.090449 0.007373 7 1 0 1.649904 -0.924501 2.209493 8 1 0 2.177951 0.090450 0.876967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091620 0.000000 3 C 2.194784 1.541841 0.000000 4 H 2.884653 2.194785 1.091620 0.000000 5 H 1.761867 1.091205 2.197181 2.361510 0.000000 6 H 1.750052 1.091925 2.191658 2.981236 1.756298 7 H 2.361513 2.197183 1.091205 1.761864 2.991267 8 H 2.981237 2.191659 1.091925 1.750050 2.873819 6 7 8 6 H 0.000000 7 H 2.873822 0.000000 8 H 2.349770 1.756299 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.3028721 19.6621684 19.6279123 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0535391359 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.68D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000548 0.000731 0.001372 Rot= 1.000000 -0.000061 0.000000 0.000153 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8543779694 A.U. after 6 cycles NFock= 6 Conv=0.48D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000500505 0.000930537 0.001256935 2 6 0.000500389 -0.001422898 -0.001256003 3 6 0.000503253 0.001422906 -0.001254761 4 1 -0.000503940 -0.000930500 0.001255659 5 1 0.000000388 0.000000635 -0.000000636 6 1 -0.000000300 0.000001129 -0.000000580 7 1 0.000000038 -0.000000612 -0.000000570 8 1 0.000000676 -0.000001196 -0.000000043 ------------------------------------------------------------------- Cartesian Forces: Max 0.001422906 RMS 0.000738740 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001298900 RMS 0.000382027 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 499 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.87D-06 DEPred=-3.87D-06 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 2.60D-02 DXNew= 5.0454D-01 7.7882D-02 Trust test= 9.98D-01 RLast= 2.60D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01132 0.05244 0.05292 0.05344 0.15958 Eigenvalues --- 0.16000 0.16000 0.16000 0.16099 0.16650 Eigenvalues --- 0.28295 0.34628 0.34636 0.34636 0.34636 Eigenvalues --- 0.34643 0.355691000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13168736D-02 Quartic linear search produced a step of -0.00020. Iteration 1 RMS(Cart)= 0.00000949 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06286 0.00000 -0.00000 0.00000 0.00000 2.06286 R2 2.91366 -0.00000 0.00000 -0.00001 -0.00001 2.91365 R3 2.06208 0.00000 0.00000 0.00000 0.00000 2.06208 R4 2.06344 0.00000 -0.00000 0.00000 0.00000 2.06344 R5 2.06286 0.00000 -0.00000 0.00000 0.00000 2.06286 R6 2.06208 0.00000 0.00000 0.00000 0.00000 2.06208 R7 2.06344 0.00000 -0.00000 0.00000 0.00000 2.06344 A1 1.95066 0.00000 0.00000 0.00002 0.00002 1.95068 A2 1.87862 -0.00043 -0.00000 0.00000 0.00000 1.87862 A3 1.85951 0.00044 0.00000 -0.00000 -0.00000 1.85951 A4 1.95447 -0.00023 -0.00000 -0.00001 -0.00001 1.95446 A5 1.94595 0.00023 0.00000 -0.00000 -0.00000 1.94595 A6 1.86962 0.00000 -0.00000 -0.00001 -0.00001 1.86961 A7 1.95066 0.00000 0.00000 0.00002 0.00002 1.95068 A8 1.95448 -0.00023 -0.00000 -0.00001 -0.00001 1.95447 A9 1.94596 0.00023 0.00000 -0.00000 -0.00000 1.94595 A10 1.87861 -0.00043 -0.00000 0.00000 0.00000 1.87861 A11 1.85950 0.00044 0.00000 -0.00000 -0.00000 1.85950 A12 1.86962 0.00000 -0.00000 -0.00001 -0.00001 1.86961 D1 -1.93732 0.00130 -0.00000 0.00000 0.00000 -1.93732 D2 0.17214 0.00059 -0.00000 0.00001 0.00001 0.17215 D3 2.26675 0.00059 -0.00000 -0.00001 -0.00001 2.26674 D4 0.17214 0.00059 -0.00000 0.00001 0.00001 0.17215 D5 2.28159 -0.00013 -0.00000 0.00003 0.00002 2.28162 D6 -1.90698 -0.00013 -0.00000 0.00000 -0.00000 -1.90698 D7 2.26674 0.00059 -0.00000 -0.00001 -0.00001 2.26673 D8 -1.90699 -0.00013 -0.00000 0.00000 -0.00000 -1.90699 D9 0.18763 -0.00012 -0.00000 -0.00002 -0.00002 0.18760 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000025 0.001800 YES RMS Displacement 0.000009 0.001200 YES Predicted change in Energy=-3.890961D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0916 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5418 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0912 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0919 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0916 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0912 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0919 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.7645 -DE/DX = 0.0 ! ! A2 A(1,2,5) 107.6368 -DE/DX = -0.0004 ! ! A3 A(1,2,6) 106.5419 -DE/DX = 0.0004 ! ! A4 A(3,2,5) 111.983 -DE/DX = -0.0002 ! ! A5 A(3,2,6) 111.495 -DE/DX = 0.0002 ! ! A6 A(5,2,6) 107.1213 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.7646 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.9832 -DE/DX = -0.0002 ! ! A9 A(2,3,8) 111.495 -DE/DX = 0.0002 ! ! A10 A(4,3,7) 107.6365 -DE/DX = -0.0004 ! ! A11 A(4,3,8) 106.5417 -DE/DX = 0.0004 ! ! A12 A(7,3,8) 107.1214 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -111.0002 -DE/DX = 0.0013 ! ! D2 D(1,2,3,7) 9.8627 -DE/DX = 0.0006 ! ! D3 D(1,2,3,8) 129.8751 -DE/DX = 0.0006 ! ! D4 D(5,2,3,4) 9.8629 -DE/DX = 0.0006 ! ! D5 D(5,2,3,7) 130.7258 -DE/DX = -0.0001 ! ! D6 D(5,2,3,8) -109.2619 -DE/DX = -0.0001 ! ! D7 D(6,2,3,4) 129.8749 -DE/DX = 0.0006 ! ! D8 D(6,2,3,7) -109.2622 -DE/DX = -0.0001 ! ! D9 D(6,2,3,8) 10.7501 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00080423 RMS(Int)= 0.00126410 Iteration 2 RMS(Cart)= 0.00000119 RMS(Int)= 0.00126410 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126410 Iteration 1 RMS(Cart)= 0.00047193 RMS(Int)= 0.00074203 Iteration 2 RMS(Cart)= 0.00027704 RMS(Int)= 0.00082708 Iteration 3 RMS(Cart)= 0.00016264 RMS(Int)= 0.00094171 Iteration 4 RMS(Cart)= 0.00009549 RMS(Int)= 0.00102407 Iteration 5 RMS(Cart)= 0.00005606 RMS(Int)= 0.00107637 Iteration 6 RMS(Cart)= 0.00003292 RMS(Int)= 0.00110823 Iteration 7 RMS(Cart)= 0.00001933 RMS(Int)= 0.00112729 Iteration 8 RMS(Cart)= 0.00001135 RMS(Int)= 0.00113860 Iteration 9 RMS(Cart)= 0.00000666 RMS(Int)= 0.00114528 Iteration 10 RMS(Cart)= 0.00000391 RMS(Int)= 0.00114922 Iteration 11 RMS(Cart)= 0.00000230 RMS(Int)= 0.00115153 Iteration 12 RMS(Cart)= 0.00000135 RMS(Int)= 0.00115289 Iteration 13 RMS(Cart)= 0.00000079 RMS(Int)= 0.00115369 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.593381 -0.829295 1.479513 2 6 0 -0.000607 0.002420 1.094145 3 6 0 1.431078 -0.002420 1.666438 4 1 0 1.594875 0.829294 2.354232 5 1 0 -0.532552 0.923852 1.336479 6 1 0 0.001360 -0.091005 0.006225 7 1 0 1.649405 -0.923850 2.208684 8 1 0 2.179583 0.091007 0.876935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091622 0.000000 3 C 2.194789 1.541838 0.000000 4 H 2.881755 2.194789 1.091622 0.000000 5 H 1.760023 1.091205 2.196064 2.360235 0.000000 6 H 1.751960 1.091926 2.192772 2.983183 1.756295 7 H 2.360238 2.196067 1.091205 1.760020 2.989261 8 H 2.983184 2.192774 1.091926 1.751958 2.874107 6 7 8 6 H 0.000000 7 H 2.874110 0.000000 8 H 2.352854 1.756296 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.3020972 19.6567263 19.6334159 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0534974689 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.68D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000475 -0.000637 -0.001188 Rot= 1.000000 0.000053 0.000000 -0.000133 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8544022423 A.U. after 6 cycles NFock= 6 Conv=0.29D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000380339 0.000749027 0.001008378 2 6 0.000379729 -0.001011727 -0.000933402 3 6 0.000368281 0.001011753 -0.000937889 4 1 -0.000419680 -0.000749001 0.000992791 5 1 0.000005148 0.000131487 -0.000149879 6 1 0.000010886 -0.000160315 0.000080781 7 1 0.000099486 -0.000131469 -0.000111960 8 1 -0.000063511 0.000160245 0.000051180 ------------------------------------------------------------------- Cartesian Forces: Max 0.001011753 RMS 0.000565221 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000998431 RMS 0.000300719 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 500 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01132 0.05261 0.05292 0.05327 0.15961 Eigenvalues --- 0.16000 0.16000 0.16000 0.16099 0.16650 Eigenvalues --- 0.28295 0.34628 0.34636 0.34636 0.34636 Eigenvalues --- 0.34643 0.355691000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.71242196D-06 EMin= 1.13170394D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00378051 RMS(Int)= 0.00001152 Iteration 2 RMS(Cart)= 0.00001086 RMS(Int)= 0.00000233 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000233 Iteration 1 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06287 -0.00001 0.00000 0.00002 0.00002 2.06288 R2 2.91365 -0.00002 0.00000 -0.00019 -0.00019 2.91346 R3 2.06208 0.00008 0.00000 -0.00002 -0.00002 2.06206 R4 2.06344 -0.00007 0.00000 0.00005 0.00005 2.06349 R5 2.06287 -0.00001 0.00000 0.00002 0.00002 2.06288 R6 2.06208 0.00008 0.00000 -0.00002 -0.00002 2.06206 R7 2.06344 -0.00007 0.00000 0.00005 0.00005 2.06349 A1 1.95067 -0.00003 0.00000 -0.00003 -0.00003 1.95064 A2 1.87575 -0.00030 0.00000 0.00339 0.00338 1.87914 A3 1.86243 0.00032 0.00000 -0.00335 -0.00336 1.85907 A4 1.95290 -0.00012 0.00000 0.00171 0.00171 1.95461 A5 1.94752 0.00013 0.00000 -0.00183 -0.00184 1.94568 A6 1.86961 -0.00001 0.00000 0.00007 0.00007 1.86969 A7 1.95067 -0.00003 0.00000 -0.00003 -0.00003 1.95064 A8 1.95291 -0.00012 0.00000 0.00171 0.00171 1.95462 A9 1.94752 0.00013 0.00000 -0.00183 -0.00184 1.94568 A10 1.87575 -0.00030 0.00000 0.00339 0.00338 1.87913 A11 1.86243 0.00032 0.00000 -0.00335 -0.00336 1.85907 A12 1.86961 -0.00001 0.00000 0.00007 0.00007 1.86969 D1 -1.92859 0.00100 0.00000 0.00000 0.00000 -1.92859 D2 0.17608 0.00051 0.00000 0.00553 0.00554 0.18162 D3 2.27069 0.00052 0.00000 0.00554 0.00553 2.27622 D4 0.17608 0.00051 0.00000 0.00553 0.00554 0.18162 D5 2.28076 0.00003 0.00000 0.01107 0.01107 2.29183 D6 -1.90782 0.00003 0.00000 0.01107 0.01107 -1.89675 D7 2.27069 0.00052 0.00000 0.00554 0.00554 2.27622 D8 -1.90783 0.00003 0.00000 0.01107 0.01107 -1.89676 D9 0.18678 0.00003 0.00000 0.01107 0.01107 0.19785 Item Value Threshold Converged? Maximum Force 0.000128 0.000450 YES RMS Force 0.000066 0.000300 YES Maximum Displacement 0.008445 0.001800 NO RMS Displacement 0.003780 0.001200 NO Predicted change in Energy=-3.862939D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.594624 -0.828099 1.480536 2 6 0 -0.001076 0.003213 1.095464 3 6 0 1.430509 -0.003213 1.667717 4 1 0 1.595070 0.828098 2.355830 5 1 0 -0.531735 0.926748 1.332506 6 1 0 0.002582 -0.095474 0.007987 7 1 0 1.651552 -0.926746 2.205242 8 1 0 2.177483 0.095476 0.877369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091631 0.000000 3 C 2.194684 1.541737 0.000000 4 H 2.881646 2.194685 1.091631 0.000000 5 H 1.762202 1.091195 2.197180 2.362250 0.000000 6 H 1.749799 1.091952 2.191391 2.983517 1.756356 7 H 2.362253 2.197183 1.091195 1.762198 2.993970 8 H 2.983518 2.191392 1.091952 1.749797 2.870196 6 7 8 6 H 0.000000 7 H 2.870200 0.000000 8 H 2.349996 1.756356 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.2983601 19.6655305 19.6294235 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0547361589 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.68D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000545 0.000734 0.001364 Rot= 1.000000 -0.000061 0.000000 0.000153 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8544060988 A.U. after 6 cycles NFock= 6 Conv=0.48D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000523581 0.000982903 0.001315411 2 6 0.000523308 -0.001502842 -0.001314523 3 6 0.000526990 0.001502850 -0.001312957 4 1 -0.000527528 -0.000982866 0.001313924 5 1 0.000000365 0.000000618 -0.000000664 6 1 -0.000000327 0.000001170 -0.000000581 7 1 0.000000078 -0.000000596 -0.000000578 8 1 0.000000696 -0.000001236 -0.000000031 ------------------------------------------------------------------- Cartesian Forces: Max 0.001502850 RMS 0.000776256 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001363343 RMS 0.000400986 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 500 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.86D-06 DEPred=-3.86D-06 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 2.59D-02 DXNew= 5.0454D-01 7.7697D-02 Trust test= 9.98D-01 RLast= 2.59D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.05242 0.05292 0.05347 0.15958 Eigenvalues --- 0.16000 0.16000 0.16000 0.16100 0.16652 Eigenvalues --- 0.28294 0.34628 0.34636 0.34636 0.34636 Eigenvalues --- 0.34643 0.355701000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13377792D-02 Quartic linear search produced a step of -0.00023. Iteration 1 RMS(Cart)= 0.00000984 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06288 0.00000 -0.00000 0.00000 0.00000 2.06288 R2 2.91346 -0.00000 0.00000 -0.00001 -0.00001 2.91345 R3 2.06206 0.00000 0.00000 0.00000 0.00000 2.06206 R4 2.06349 0.00000 -0.00000 0.00000 0.00000 2.06349 R5 2.06288 0.00000 -0.00000 0.00000 0.00000 2.06288 R6 2.06206 0.00000 0.00000 0.00000 0.00000 2.06206 R7 2.06349 0.00000 -0.00000 0.00000 0.00000 2.06349 A1 1.95064 0.00000 0.00000 0.00002 0.00002 1.95066 A2 1.87914 -0.00045 -0.00000 0.00000 -0.00000 1.87914 A3 1.85907 0.00046 0.00000 -0.00000 -0.00000 1.85907 A4 1.95461 -0.00024 -0.00000 -0.00001 -0.00001 1.95461 A5 1.94568 0.00024 0.00000 -0.00000 -0.00000 1.94568 A6 1.86969 0.00000 -0.00000 -0.00001 -0.00001 1.86967 A7 1.95064 0.00000 0.00000 0.00002 0.00002 1.95066 A8 1.95462 -0.00024 -0.00000 -0.00001 -0.00001 1.95461 A9 1.94568 0.00024 0.00000 -0.00000 -0.00000 1.94568 A10 1.87913 -0.00045 -0.00000 0.00000 0.00000 1.87913 A11 1.85907 0.00046 0.00000 -0.00000 -0.00000 1.85907 A12 1.86969 0.00000 -0.00000 -0.00001 -0.00001 1.86968 D1 -1.92859 0.00136 -0.00000 0.00000 0.00000 -1.92859 D2 0.18162 0.00061 -0.00000 0.00001 0.00001 0.18163 D3 2.27622 0.00062 -0.00000 -0.00001 -0.00001 2.27621 D4 0.18162 0.00061 -0.00000 0.00001 0.00001 0.18163 D5 2.29183 -0.00013 -0.00000 0.00003 0.00002 2.29185 D6 -1.89675 -0.00013 -0.00000 0.00000 -0.00000 -1.89675 D7 2.27622 0.00062 -0.00000 -0.00001 -0.00001 2.27621 D8 -1.89676 -0.00013 -0.00000 0.00000 -0.00000 -1.89676 D9 0.19785 -0.00013 -0.00000 -0.00002 -0.00002 0.19783 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000026 0.001800 YES RMS Displacement 0.000010 0.001200 YES Predicted change in Energy=-4.083825D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0916 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5417 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0912 -DE/DX = 0.0 ! ! R4 R(2,6) 1.092 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0916 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0912 -DE/DX = 0.0 ! ! R7 R(3,8) 1.092 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.7633 -DE/DX = 0.0 ! ! A2 A(1,2,5) 107.6665 -DE/DX = -0.0004 ! ! A3 A(1,2,6) 106.5171 -DE/DX = 0.0005 ! ! A4 A(3,2,5) 111.9911 -DE/DX = -0.0002 ! ! A5 A(3,2,6) 111.4793 -DE/DX = 0.0002 ! ! A6 A(5,2,6) 107.1252 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.7634 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.9913 -DE/DX = -0.0002 ! ! A9 A(2,3,8) 111.4794 -DE/DX = 0.0002 ! ! A10 A(4,3,7) 107.6662 -DE/DX = -0.0004 ! ! A11 A(4,3,8) 106.5169 -DE/DX = 0.0005 ! ! A12 A(7,3,8) 107.1253 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -110.5002 -DE/DX = 0.0014 ! ! D2 D(1,2,3,7) 10.4059 -DE/DX = 0.0006 ! ! D3 D(1,2,3,8) 130.418 -DE/DX = 0.0006 ! ! D4 D(5,2,3,4) 10.4061 -DE/DX = 0.0006 ! ! D5 D(5,2,3,7) 131.3121 -DE/DX = -0.0001 ! ! D6 D(5,2,3,8) -108.6758 -DE/DX = -0.0001 ! ! D7 D(6,2,3,4) 130.4178 -DE/DX = 0.0006 ! ! D8 D(6,2,3,7) -108.6761 -DE/DX = -0.0001 ! ! D9 D(6,2,3,8) 11.336 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00080351 RMS(Int)= 0.00126411 Iteration 2 RMS(Cart)= 0.00000119 RMS(Int)= 0.00126411 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126411 Iteration 1 RMS(Cart)= 0.00047152 RMS(Int)= 0.00074204 Iteration 2 RMS(Cart)= 0.00027680 RMS(Int)= 0.00082711 Iteration 3 RMS(Cart)= 0.00016250 RMS(Int)= 0.00094173 Iteration 4 RMS(Cart)= 0.00009541 RMS(Int)= 0.00102410 Iteration 5 RMS(Cart)= 0.00005602 RMS(Int)= 0.00107641 Iteration 6 RMS(Cart)= 0.00003289 RMS(Int)= 0.00110827 Iteration 7 RMS(Cart)= 0.00001931 RMS(Int)= 0.00112733 Iteration 8 RMS(Cart)= 0.00001134 RMS(Int)= 0.00113864 Iteration 9 RMS(Cart)= 0.00000666 RMS(Int)= 0.00114532 Iteration 10 RMS(Cart)= 0.00000391 RMS(Int)= 0.00114926 Iteration 11 RMS(Cart)= 0.00000230 RMS(Int)= 0.00115158 Iteration 12 RMS(Cart)= 0.00000135 RMS(Int)= 0.00115294 Iteration 13 RMS(Cart)= 0.00000079 RMS(Int)= 0.00115374 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.594828 -0.826628 1.483053 2 6 0 -0.000626 0.002519 1.094336 3 6 0 1.430961 -0.002520 1.666590 4 1 0 1.593483 0.826627 2.357794 5 1 0 -0.530824 0.926093 1.332262 6 1 0 0.001426 -0.096035 0.006842 7 1 0 1.651060 -0.926091 2.204438 8 1 0 2.179110 0.096036 0.877337 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091632 0.000000 3 C 2.194689 1.541734 0.000000 4 H 2.878737 2.194689 1.091632 0.000000 5 H 1.760359 1.091195 2.196064 2.360993 0.000000 6 H 1.751709 1.091953 2.192505 2.985452 1.756353 7 H 2.360996 2.196067 1.091195 1.760356 2.991971 8 H 2.985453 2.192506 1.091953 1.751707 2.870487 6 7 8 6 H 0.000000 7 H 2.870490 0.000000 8 H 2.353075 1.756354 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.2975475 19.6600655 19.6349440 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0546900404 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.68D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000473 -0.000641 -0.001184 Rot= 1.000000 0.000054 0.000000 -0.000134 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8544317325 A.U. after 6 cycles NFock= 6 Conv=0.29D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000403263 0.000800295 0.001067595 2 6 0.000403536 -0.001088311 -0.000992796 3 6 0.000391978 0.001088339 -0.000997328 4 1 -0.000443891 -0.000800271 0.001051487 5 1 0.000005088 0.000130724 -0.000150310 6 1 0.000010745 -0.000159926 0.000081670 7 1 0.000099830 -0.000130706 -0.000112234 8 1 -0.000064024 0.000159856 0.000051916 ------------------------------------------------------------------- Cartesian Forces: Max 0.001088339 RMS 0.000601931 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001062730 RMS 0.000319229 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 501 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01134 0.05259 0.05292 0.05330 0.15961 Eigenvalues --- 0.16000 0.16000 0.16000 0.16100 0.16652 Eigenvalues --- 0.28294 0.34628 0.34636 0.34636 0.34636 Eigenvalues --- 0.34643 0.355701000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.69024281D-06 EMin= 1.13380095D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00377036 RMS(Int)= 0.00001146 Iteration 2 RMS(Cart)= 0.00001081 RMS(Int)= 0.00000232 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000232 Iteration 1 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06289 -0.00001 0.00000 0.00002 0.00002 2.06290 R2 2.91345 -0.00002 0.00000 -0.00020 -0.00020 2.91325 R3 2.06206 0.00008 0.00000 -0.00002 -0.00002 2.06204 R4 2.06349 -0.00007 0.00000 0.00005 0.00005 2.06354 R5 2.06289 -0.00001 0.00000 0.00002 0.00002 2.06290 R6 2.06206 0.00008 0.00000 -0.00002 -0.00002 2.06204 R7 2.06349 -0.00007 0.00000 0.00005 0.00005 2.06354 A1 1.95065 -0.00003 0.00000 -0.00003 -0.00003 1.95061 A2 1.87628 -0.00032 0.00000 0.00338 0.00337 1.87965 A3 1.86200 0.00034 0.00000 -0.00334 -0.00335 1.85865 A4 1.95305 -0.00013 0.00000 0.00170 0.00170 1.95475 A5 1.94724 0.00014 0.00000 -0.00183 -0.00183 1.94541 A6 1.86968 -0.00001 0.00000 0.00008 0.00008 1.86976 A7 1.95065 -0.00003 0.00000 -0.00003 -0.00003 1.95062 A8 1.95305 -0.00013 0.00000 0.00170 0.00170 1.95475 A9 1.94725 0.00014 0.00000 -0.00183 -0.00184 1.94541 A10 1.87627 -0.00032 0.00000 0.00338 0.00337 1.87964 A11 1.86200 0.00034 0.00000 -0.00334 -0.00335 1.85865 A12 1.86968 -0.00001 0.00000 0.00007 0.00008 1.86976 D1 -1.91987 0.00106 0.00000 0.00000 0.00000 -1.91987 D2 0.18556 0.00054 0.00000 0.00552 0.00552 0.19108 D3 2.28016 0.00054 0.00000 0.00552 0.00552 2.28568 D4 0.18556 0.00054 0.00000 0.00552 0.00552 0.19109 D5 2.29099 0.00002 0.00000 0.01104 0.01105 2.30204 D6 -1.89759 0.00003 0.00000 0.01104 0.01104 -1.88655 D7 2.28016 0.00054 0.00000 0.00552 0.00552 2.28568 D8 -1.89760 0.00003 0.00000 0.01104 0.01104 -1.88655 D9 0.19701 0.00003 0.00000 0.01104 0.01104 0.20805 Item Value Threshold Converged? Maximum Force 0.000128 0.000450 YES RMS Force 0.000066 0.000300 YES Maximum Displacement 0.008412 0.001800 NO RMS Displacement 0.003770 0.001200 NO Predicted change in Energy=-3.852158D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.596065 -0.825427 1.484070 2 6 0 -0.001090 0.003316 1.095648 3 6 0 1.430393 -0.003316 1.667860 4 1 0 1.593678 0.825426 2.359384 5 1 0 -0.529991 0.928965 1.328292 6 1 0 0.002637 -0.100486 0.008620 7 1 0 1.653193 -0.928962 2.200987 8 1 0 2.177007 0.100487 0.877790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091642 0.000000 3 C 2.194579 1.541628 0.000000 4 H 2.878622 2.194580 1.091642 0.000000 5 H 1.762533 1.091185 2.197171 2.363015 0.000000 6 H 1.749553 1.091979 2.191120 2.985769 1.756415 7 H 2.363018 2.197174 1.091185 1.762530 2.996629 8 H 2.985769 2.191121 1.091979 1.749551 2.866560 6 7 8 6 H 0.000000 7 H 2.866563 0.000000 8 H 2.350262 1.756416 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.2936369 19.6689952 19.6310577 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0559882983 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.68D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000542 0.000737 0.001355 Rot= 1.000000 -0.000062 0.000000 0.000154 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8544355781 A.U. after 6 cycles NFock= 6 Conv=0.48D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000546026 0.001034972 0.001372348 2 6 0.000545589 -0.001582330 -0.001371507 3 6 0.000550130 0.001582338 -0.001369601 4 1 -0.000550512 -0.001034935 0.001370640 5 1 0.000000342 0.000000600 -0.000000692 6 1 -0.000000355 0.000001209 -0.000000582 7 1 0.000000117 -0.000000579 -0.000000586 8 1 0.000000715 -0.000001275 -0.000000020 ------------------------------------------------------------------- Cartesian Forces: Max 0.001582338 RMS 0.000813177 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001426595 RMS 0.000419595 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 501 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.85D-06 DEPred=-3.85D-06 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 2.58D-02 DXNew= 5.0454D-01 7.7504D-02 Trust test= 9.98D-01 RLast= 2.58D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01136 0.05240 0.05293 0.05350 0.15958 Eigenvalues --- 0.16000 0.16000 0.16000 0.16101 0.16654 Eigenvalues --- 0.28293 0.34628 0.34636 0.34636 0.34636 Eigenvalues --- 0.34643 0.355721000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13594713D-02 Quartic linear search produced a step of -0.00026. Iteration 1 RMS(Cart)= 0.00001018 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06290 0.00000 -0.00000 0.00000 0.00000 2.06290 R2 2.91325 -0.00000 0.00000 -0.00001 -0.00001 2.91325 R3 2.06204 0.00000 0.00000 0.00000 0.00000 2.06204 R4 2.06354 0.00000 -0.00000 0.00000 0.00000 2.06354 R5 2.06290 0.00000 -0.00000 0.00000 0.00000 2.06290 R6 2.06204 0.00000 0.00000 0.00000 0.00000 2.06204 R7 2.06354 0.00000 -0.00000 0.00000 0.00000 2.06354 A1 1.95061 0.00000 0.00000 0.00002 0.00002 1.95064 A2 1.87965 -0.00047 -0.00000 0.00000 -0.00000 1.87965 A3 1.85865 0.00048 0.00000 -0.00000 -0.00000 1.85865 A4 1.95475 -0.00026 -0.00000 -0.00001 -0.00001 1.95474 A5 1.94541 0.00026 0.00000 -0.00000 -0.00000 1.94541 A6 1.86976 0.00000 -0.00000 -0.00001 -0.00001 1.86974 A7 1.95062 0.00000 0.00000 0.00002 0.00002 1.95064 A8 1.95475 -0.00026 -0.00000 -0.00001 -0.00001 1.95474 A9 1.94541 0.00026 0.00000 -0.00000 -0.00000 1.94541 A10 1.87964 -0.00047 -0.00000 0.00000 -0.00000 1.87964 A11 1.85865 0.00048 0.00000 -0.00000 -0.00000 1.85865 A12 1.86976 0.00000 -0.00000 -0.00001 -0.00001 1.86975 D1 -1.91987 0.00143 -0.00000 0.00000 0.00000 -1.91986 D2 0.19108 0.00064 -0.00000 0.00001 0.00001 0.19110 D3 2.28568 0.00065 -0.00000 -0.00001 -0.00001 2.28567 D4 0.19109 0.00064 -0.00000 0.00001 0.00001 0.19110 D5 2.30204 -0.00014 -0.00000 0.00003 0.00002 2.30206 D6 -1.88655 -0.00014 -0.00000 0.00000 -0.00000 -1.88655 D7 2.28568 0.00065 -0.00000 -0.00001 -0.00001 2.28567 D8 -1.88655 -0.00014 -0.00000 0.00000 -0.00000 -1.88655 D9 0.20805 -0.00013 -0.00000 -0.00002 -0.00003 0.20802 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000027 0.001800 YES RMS Displacement 0.000010 0.001200 YES Predicted change in Energy=-4.273249D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0916 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5416 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0912 -DE/DX = 0.0 ! ! R4 R(2,6) 1.092 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0916 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0912 -DE/DX = 0.0 ! ! R7 R(3,8) 1.092 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.762 -DE/DX = 0.0 ! ! A2 A(1,2,5) 107.6959 -DE/DX = -0.0005 ! ! A3 A(1,2,6) 106.4929 -DE/DX = 0.0005 ! ! A4 A(3,2,5) 111.9988 -DE/DX = -0.0003 ! ! A5 A(3,2,6) 111.4638 -DE/DX = 0.0003 ! ! A6 A(5,2,6) 107.1293 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.7621 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.999 -DE/DX = -0.0003 ! ! A9 A(2,3,8) 111.4638 -DE/DX = 0.0003 ! ! A10 A(4,3,7) 107.6956 -DE/DX = -0.0005 ! ! A11 A(4,3,8) 106.4927 -DE/DX = 0.0005 ! ! A12 A(7,3,8) 107.1293 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -110.0002 -DE/DX = 0.0014 ! ! D2 D(1,2,3,7) 10.9483 -DE/DX = 0.0006 ! ! D3 D(1,2,3,8) 130.96 -DE/DX = 0.0006 ! ! D4 D(5,2,3,4) 10.9485 -DE/DX = 0.0006 ! ! D5 D(5,2,3,7) 131.8969 -DE/DX = -0.0001 ! ! D6 D(5,2,3,8) -108.0913 -DE/DX = -0.0001 ! ! D7 D(6,2,3,4) 130.9599 -DE/DX = 0.0006 ! ! D8 D(6,2,3,7) -108.0916 -DE/DX = -0.0001 ! ! D9 D(6,2,3,8) 11.9202 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00080280 RMS(Int)= 0.00126412 Iteration 2 RMS(Cart)= 0.00000119 RMS(Int)= 0.00126412 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126412 Iteration 1 RMS(Cart)= 0.00047110 RMS(Int)= 0.00074206 Iteration 2 RMS(Cart)= 0.00027656 RMS(Int)= 0.00082713 Iteration 3 RMS(Cart)= 0.00016237 RMS(Int)= 0.00094176 Iteration 4 RMS(Cart)= 0.00009533 RMS(Int)= 0.00102414 Iteration 5 RMS(Cart)= 0.00005597 RMS(Int)= 0.00107644 Iteration 6 RMS(Cart)= 0.00003286 RMS(Int)= 0.00110830 Iteration 7 RMS(Cart)= 0.00001930 RMS(Int)= 0.00112737 Iteration 8 RMS(Cart)= 0.00001133 RMS(Int)= 0.00113869 Iteration 9 RMS(Cart)= 0.00000665 RMS(Int)= 0.00114537 Iteration 10 RMS(Cart)= 0.00000391 RMS(Int)= 0.00114931 Iteration 11 RMS(Cart)= 0.00000229 RMS(Int)= 0.00115162 Iteration 12 RMS(Cart)= 0.00000135 RMS(Int)= 0.00115298 Iteration 13 RMS(Cart)= 0.00000079 RMS(Int)= 0.00115378 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.596263 -0.823947 1.486581 2 6 0 -0.000642 0.002618 1.094524 3 6 0 1.430843 -0.002619 1.666737 4 1 0 1.592091 0.823947 2.361340 5 1 0 -0.529088 0.928305 1.328048 6 1 0 0.001485 -0.101050 0.007478 7 1 0 1.652707 -0.928303 2.200188 8 1 0 2.178629 0.101051 0.877757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091643 0.000000 3 C 2.194584 1.541624 0.000000 4 H 2.875700 2.194585 1.091643 0.000000 5 H 1.760692 1.091185 2.196055 2.361775 0.000000 6 H 1.751465 1.091980 2.192235 2.987693 1.756412 7 H 2.361777 2.196058 1.091185 1.760688 2.994637 8 H 2.987694 2.192236 1.091980 1.751463 2.866852 6 7 8 6 H 0.000000 7 H 2.866855 0.000000 8 H 2.353335 1.756413 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.2927873 19.6635076 19.6365947 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0559377950 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.68D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000472 -0.000646 -0.001180 Rot= 1.000000 0.000054 0.000000 -0.000135 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8544625475 A.U. after 6 cycles NFock= 6 Conv=0.29D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000425565 0.000851260 0.001125274 2 6 0.000426707 -0.001164456 -0.001050668 3 6 0.000415088 0.001164487 -0.001055227 4 1 -0.000467492 -0.000851239 0.001108639 5 1 0.000005023 0.000129960 -0.000150729 6 1 0.000010601 -0.000159529 0.000082556 7 1 0.000100170 -0.000129943 -0.000112497 8 1 -0.000064532 0.000159459 0.000052652 ------------------------------------------------------------------- Cartesian Forces: Max 0.001164487 RMS 0.000638095 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001125838 RMS 0.000337441 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 502 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01136 0.05257 0.05293 0.05333 0.15960 Eigenvalues --- 0.16000 0.16000 0.16000 0.16101 0.16654 Eigenvalues --- 0.28293 0.34628 0.34636 0.34636 0.34636 Eigenvalues --- 0.34643 0.355721000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.66704842D-06 EMin= 1.13597662D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00375985 RMS(Int)= 0.00001140 Iteration 2 RMS(Cart)= 0.00001075 RMS(Int)= 0.00000230 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000230 Iteration 1 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06291 -0.00001 0.00000 0.00002 0.00002 2.06292 R2 2.91325 -0.00002 0.00000 -0.00021 -0.00021 2.91304 R3 2.06204 0.00008 0.00000 -0.00002 -0.00002 2.06202 R4 2.06354 -0.00007 0.00000 0.00005 0.00005 2.06359 R5 2.06291 -0.00001 0.00000 0.00002 0.00002 2.06292 R6 2.06204 0.00008 0.00000 -0.00002 -0.00002 2.06202 R7 2.06354 -0.00007 0.00000 0.00005 0.00005 2.06359 A1 1.95062 -0.00003 0.00000 -0.00003 -0.00003 1.95059 A2 1.87679 -0.00034 0.00000 0.00337 0.00337 1.88016 A3 1.86158 0.00037 0.00000 -0.00333 -0.00334 1.85824 A4 1.95318 -0.00014 0.00000 0.00170 0.00169 1.95487 A5 1.94697 0.00016 0.00000 -0.00183 -0.00183 1.94514 A6 1.86975 -0.00001 0.00000 0.00008 0.00008 1.86983 A7 1.95063 -0.00003 0.00000 -0.00003 -0.00003 1.95059 A8 1.95318 -0.00014 0.00000 0.00170 0.00169 1.95488 A9 1.94697 0.00016 0.00000 -0.00183 -0.00183 1.94514 A10 1.87678 -0.00034 0.00000 0.00337 0.00337 1.88015 A11 1.86158 0.00037 0.00000 -0.00333 -0.00334 1.85824 A12 1.86975 -0.00001 0.00000 0.00008 0.00008 1.86983 D1 -1.91114 0.00113 0.00000 0.00000 0.00000 -1.91114 D2 0.19503 0.00057 0.00000 0.00551 0.00551 0.20054 D3 2.28963 0.00057 0.00000 0.00551 0.00550 2.29513 D4 0.19503 0.00057 0.00000 0.00551 0.00551 0.20054 D5 2.30120 0.00002 0.00000 0.01102 0.01102 2.31222 D6 -1.88739 0.00002 0.00000 0.01101 0.01101 -1.87638 D7 2.28962 0.00057 0.00000 0.00551 0.00550 2.29513 D8 -1.88739 0.00002 0.00000 0.01101 0.01101 -1.87638 D9 0.20720 0.00002 0.00000 0.01101 0.01101 0.21821 Item Value Threshold Converged? Maximum Force 0.000128 0.000450 YES RMS Force 0.000066 0.000300 YES Maximum Displacement 0.008377 0.001800 NO RMS Displacement 0.003760 0.001200 NO Predicted change in Energy=-3.840864D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.597495 -0.822743 1.487592 2 6 0 -0.001101 0.003417 1.095828 3 6 0 1.430276 -0.003418 1.667998 4 1 0 1.592286 0.822742 2.362921 5 1 0 -0.528239 0.931152 1.324080 6 1 0 0.002684 -0.105483 0.009273 7 1 0 1.654827 -0.931150 2.196729 8 1 0 2.176523 0.105484 0.878230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091653 0.000000 3 C 2.194469 1.541514 0.000000 4 H 2.875581 2.194470 1.091653 0.000000 5 H 1.762861 1.091176 2.197153 2.363804 0.000000 6 H 1.749315 1.092006 2.190846 2.987993 1.756477 7 H 2.363807 2.197156 1.091176 1.762858 2.999244 8 H 2.987993 2.190847 1.092006 1.749314 2.862909 6 7 8 6 H 0.000000 7 H 2.862912 0.000000 8 H 2.350568 1.756478 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.2887072 19.6725587 19.6328130 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0572941674 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.68D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000538 0.000740 0.001347 Rot= 1.000000 -0.000062 0.000000 0.000154 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8544663815 A.U. after 6 cycles NFock= 6 Conv=0.48D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000567826 0.001086688 0.001427706 2 6 0.000567218 -0.001661280 -0.001426915 3 6 0.000572656 0.001661287 -0.001424654 4 1 -0.000572874 -0.001086652 0.001425768 5 1 0.000000319 0.000000581 -0.000000718 6 1 -0.000000382 0.000001248 -0.000000583 7 1 0.000000157 -0.000000562 -0.000000594 8 1 0.000000733 -0.000001311 -0.000000010 ------------------------------------------------------------------- Cartesian Forces: Max 0.001661287 RMS 0.000849475 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001488609 RMS 0.000437840 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 502 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.83D-06 DEPred=-3.84D-06 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 2.58D-02 DXNew= 5.0454D-01 7.7303D-02 Trust test= 9.98D-01 RLast= 2.58D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01138 0.05238 0.05294 0.05353 0.15957 Eigenvalues --- 0.16000 0.16000 0.16000 0.16102 0.16656 Eigenvalues --- 0.28292 0.34628 0.34636 0.34636 0.34636 Eigenvalues --- 0.34643 0.355731000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13819359D-02 Quartic linear search produced a step of -0.00028. Iteration 1 RMS(Cart)= 0.00001052 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06292 0.00000 -0.00000 0.00000 0.00000 2.06293 R2 2.91304 -0.00000 0.00000 -0.00001 -0.00001 2.91303 R3 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R4 2.06359 0.00000 -0.00000 0.00000 0.00000 2.06359 R5 2.06292 0.00000 -0.00000 0.00000 0.00000 2.06293 R6 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R7 2.06359 0.00000 -0.00000 0.00000 0.00000 2.06359 A1 1.95059 -0.00000 0.00000 0.00003 0.00003 1.95062 A2 1.88016 -0.00049 -0.00000 0.00000 -0.00000 1.88016 A3 1.85824 0.00050 0.00000 -0.00000 -0.00000 1.85824 A4 1.95487 -0.00027 -0.00000 -0.00001 -0.00001 1.95487 A5 1.94514 0.00027 0.00000 -0.00000 -0.00000 1.94514 A6 1.86983 0.00000 -0.00000 -0.00001 -0.00002 1.86982 A7 1.95059 -0.00000 0.00000 0.00003 0.00003 1.95062 A8 1.95488 -0.00027 -0.00000 -0.00001 -0.00001 1.95487 A9 1.94514 0.00027 0.00000 -0.00000 -0.00000 1.94514 A10 1.88015 -0.00049 -0.00000 0.00000 -0.00000 1.88015 A11 1.85824 0.00050 0.00000 -0.00000 -0.00000 1.85824 A12 1.86983 0.00000 -0.00000 -0.00002 -0.00002 1.86982 D1 -1.91114 0.00149 -0.00000 0.00000 0.00000 -1.91114 D2 0.20054 0.00067 -0.00000 0.00001 0.00001 0.20055 D3 2.29513 0.00067 -0.00000 -0.00001 -0.00001 2.29512 D4 0.20054 0.00067 -0.00000 0.00001 0.00001 0.20055 D5 2.31222 -0.00015 -0.00000 0.00003 0.00003 2.31224 D6 -1.87638 -0.00014 -0.00000 0.00000 -0.00000 -1.87638 D7 2.29513 0.00067 -0.00000 -0.00001 -0.00001 2.29512 D8 -1.87638 -0.00014 -0.00000 0.00000 -0.00000 -1.87638 D9 0.21821 -0.00014 -0.00000 -0.00002 -0.00003 0.21818 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000028 0.001800 YES RMS Displacement 0.000010 0.001200 YES Predicted change in Energy=-4.459078D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0917 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5415 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0912 -DE/DX = 0.0 ! ! R4 R(2,6) 1.092 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0917 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0912 -DE/DX = 0.0 ! ! R7 R(3,8) 1.092 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.7606 -DE/DX = 0.0 ! ! A2 A(1,2,5) 107.725 -DE/DX = -0.0005 ! ! A3 A(1,2,6) 106.4693 -DE/DX = 0.0005 ! ! A4 A(3,2,5) 112.006 -DE/DX = -0.0003 ! ! A5 A(3,2,6) 111.4483 -DE/DX = 0.0003 ! ! A6 A(5,2,6) 107.1334 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.7607 -DE/DX = 0.0 ! ! A8 A(2,3,7) 112.0063 -DE/DX = -0.0003 ! ! A9 A(2,3,8) 111.4484 -DE/DX = 0.0003 ! ! A10 A(4,3,7) 107.7247 -DE/DX = -0.0005 ! ! A11 A(4,3,8) 106.4692 -DE/DX = 0.0005 ! ! A12 A(7,3,8) 107.1335 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -109.5002 -DE/DX = 0.0015 ! ! D2 D(1,2,3,7) 11.4899 -DE/DX = 0.0007 ! ! D3 D(1,2,3,8) 131.5012 -DE/DX = 0.0007 ! ! D4 D(5,2,3,4) 11.4901 -DE/DX = 0.0007 ! ! D5 D(5,2,3,7) 132.4802 -DE/DX = -0.0001 ! ! D6 D(5,2,3,8) -107.5085 -DE/DX = -0.0001 ! ! D7 D(6,2,3,4) 131.5012 -DE/DX = 0.0007 ! ! D8 D(6,2,3,7) -107.5087 -DE/DX = -0.0001 ! ! D9 D(6,2,3,8) 12.5026 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00080208 RMS(Int)= 0.00126413 Iteration 2 RMS(Cart)= 0.00000120 RMS(Int)= 0.00126413 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126413 Iteration 1 RMS(Cart)= 0.00047069 RMS(Int)= 0.00074209 Iteration 2 RMS(Cart)= 0.00027632 RMS(Int)= 0.00082715 Iteration 3 RMS(Cart)= 0.00016223 RMS(Int)= 0.00094179 Iteration 4 RMS(Cart)= 0.00009525 RMS(Int)= 0.00102417 Iteration 5 RMS(Cart)= 0.00005593 RMS(Int)= 0.00107648 Iteration 6 RMS(Cart)= 0.00003284 RMS(Int)= 0.00110835 Iteration 7 RMS(Cart)= 0.00001928 RMS(Int)= 0.00112742 Iteration 8 RMS(Cart)= 0.00001132 RMS(Int)= 0.00113873 Iteration 9 RMS(Cart)= 0.00000665 RMS(Int)= 0.00114541 Iteration 10 RMS(Cart)= 0.00000390 RMS(Int)= 0.00114935 Iteration 11 RMS(Cart)= 0.00000229 RMS(Int)= 0.00115167 Iteration 12 RMS(Cart)= 0.00000135 RMS(Int)= 0.00115303 Iteration 13 RMS(Cart)= 0.00000079 RMS(Int)= 0.00115383 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.597688 -0.821254 1.490097 2 6 0 -0.000654 0.002715 1.094708 3 6 0 1.430725 -0.002716 1.666878 4 1 0 1.590699 0.821253 2.364869 5 1 0 -0.527344 0.930489 1.323835 6 1 0 0.001535 -0.106051 0.008133 7 1 0 1.654347 -0.930487 2.195934 8 1 0 2.178140 0.106052 0.878197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091654 0.000000 3 C 2.194474 1.541511 0.000000 4 H 2.872646 2.194475 1.091654 0.000000 5 H 1.761022 1.091176 2.196038 2.362581 0.000000 6 H 1.751229 1.092007 2.191962 2.989906 1.756474 7 H 2.362583 2.196041 1.091176 1.761018 2.997259 8 H 2.989907 2.191963 1.092007 1.751227 2.863203 6 7 8 6 H 0.000000 7 H 2.863207 0.000000 8 H 2.353637 1.756475 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.2878215 19.6670488 19.6383662 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0572393276 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.68D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000470 -0.000650 -0.001176 Rot= 1.000000 0.000054 0.000000 -0.000136 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8544946607 A.U. after 6 cycles NFock= 6 Conv=0.29D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000447228 0.000901870 0.001181375 2 6 0.000449225 -0.001240080 -0.001106979 3 6 0.000437594 0.001240113 -0.001111545 4 1 -0.000490466 -0.000901851 0.001164208 5 1 0.000004953 0.000129195 -0.000151137 6 1 0.000010453 -0.000159121 0.000083441 7 1 0.000100506 -0.000129178 -0.000112750 8 1 -0.000065037 0.000159053 0.000053387 ------------------------------------------------------------------- Cartesian Forces: Max 0.001240113 RMS 0.000673673 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001187708 RMS 0.000355332 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 503 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01138 0.05255 0.05294 0.05336 0.15960 Eigenvalues --- 0.16000 0.16000 0.16000 0.16102 0.16656 Eigenvalues --- 0.28292 0.34628 0.34636 0.34636 0.34636 Eigenvalues --- 0.34643 0.355731000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.64287202D-06 EMin= 1.13822957D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00374898 RMS(Int)= 0.00001133 Iteration 2 RMS(Cart)= 0.00001070 RMS(Int)= 0.00000229 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000229 Iteration 1 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06293 -0.00001 0.00000 0.00002 0.00002 2.06295 R2 2.91303 -0.00002 0.00000 -0.00022 -0.00022 2.91281 R3 2.06202 0.00008 0.00000 -0.00002 -0.00002 2.06201 R4 2.06359 -0.00007 0.00000 0.00005 0.00005 2.06364 R5 2.06293 -0.00001 0.00000 0.00002 0.00002 2.06295 R6 2.06202 0.00008 0.00000 -0.00002 -0.00002 2.06201 R7 2.06359 -0.00007 0.00000 0.00005 0.00005 2.06364 A1 1.95060 -0.00003 0.00000 -0.00003 -0.00003 1.95057 A2 1.87730 -0.00036 0.00000 0.00336 0.00336 1.88066 A3 1.86117 0.00039 0.00000 -0.00332 -0.00333 1.85784 A4 1.95331 -0.00015 0.00000 0.00169 0.00169 1.95499 A5 1.94670 0.00017 0.00000 -0.00183 -0.00183 1.94487 A6 1.86983 -0.00001 0.00000 0.00008 0.00008 1.86991 A7 1.95060 -0.00003 0.00000 -0.00003 -0.00003 1.95057 A8 1.95331 -0.00015 0.00000 0.00169 0.00169 1.95500 A9 1.94670 0.00017 0.00000 -0.00183 -0.00183 1.94487 A10 1.87729 -0.00036 0.00000 0.00336 0.00336 1.88065 A11 1.86117 0.00039 0.00000 -0.00332 -0.00333 1.85784 A12 1.86983 -0.00001 0.00000 0.00008 0.00008 1.86991 D1 -1.90241 0.00119 0.00000 0.00000 0.00000 -1.90241 D2 0.20448 0.00060 0.00000 0.00549 0.00550 0.20998 D3 2.29907 0.00060 0.00000 0.00549 0.00549 2.30456 D4 0.20448 0.00060 0.00000 0.00549 0.00550 0.20998 D5 2.31138 0.00001 0.00000 0.01099 0.01099 2.32237 D6 -1.87722 0.00001 0.00000 0.01098 0.01098 -1.86623 D7 2.29907 0.00060 0.00000 0.00549 0.00549 2.30456 D8 -1.87722 0.00001 0.00000 0.01098 0.01098 -1.86624 D9 0.21737 0.00002 0.00000 0.01098 0.01098 0.22835 Item Value Threshold Converged? Maximum Force 0.000127 0.000450 YES RMS Force 0.000066 0.000300 YES Maximum Displacement 0.008342 0.001800 NO RMS Displacement 0.003749 0.001200 NO Predicted change in Energy=-3.829073D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.598914 -0.820046 1.491102 2 6 0 -0.001107 0.003517 1.096005 3 6 0 1.430159 -0.003518 1.668131 4 1 0 1.590894 0.820045 2.366442 5 1 0 -0.526480 0.933310 1.319872 6 1 0 0.002723 -0.110466 0.009944 7 1 0 1.656454 -0.933308 2.192467 8 1 0 2.176032 0.110466 0.878690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091664 0.000000 3 C 2.194355 1.541395 0.000000 4 H 2.872522 2.194356 1.091664 0.000000 5 H 1.763186 1.091168 2.197127 2.364617 0.000000 6 H 1.749086 1.092033 2.190570 2.990188 1.756541 7 H 2.364619 2.197130 1.091168 1.763183 3.001814 8 H 2.990188 2.190571 1.092033 1.749084 2.859246 6 7 8 6 H 0.000000 7 H 2.859249 0.000000 8 H 2.350916 1.756541 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.2835760 19.6762170 19.6346877 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0586523307 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.69D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000535 0.000742 0.001339 Rot= 1.000000 -0.000062 0.000000 0.000155 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8544984827 A.U. after 6 cycles NFock= 6 Conv=0.48D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000588967 0.001137997 0.001481447 2 6 0.000588180 -0.001739609 -0.001480708 3 6 0.000594552 0.001739616 -0.001478080 4 1 -0.000594599 -0.001137962 0.001479270 5 1 0.000000296 0.000000562 -0.000000742 6 1 -0.000000410 0.000001285 -0.000000584 7 1 0.000000197 -0.000000543 -0.000000602 8 1 0.000000750 -0.000001345 -0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.001739616 RMS 0.000885121 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001549337 RMS 0.000455708 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 503 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.82D-06 DEPred=-3.83D-06 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 2.57D-02 DXNew= 5.0454D-01 7.7095D-02 Trust test= 9.98D-01 RLast= 2.57D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01141 0.05237 0.05294 0.05355 0.15957 Eigenvalues --- 0.16000 0.16000 0.16000 0.16103 0.16658 Eigenvalues --- 0.28292 0.34627 0.34636 0.34636 0.34636 Eigenvalues --- 0.34643 0.355751000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.14051604D-02 Quartic linear search produced a step of -0.00031. Iteration 1 RMS(Cart)= 0.00001086 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06295 0.00000 -0.00000 0.00000 0.00000 2.06295 R2 2.91281 -0.00000 0.00000 -0.00001 -0.00001 2.91281 R3 2.06201 0.00000 0.00000 0.00000 0.00000 2.06201 R4 2.06364 0.00000 -0.00000 0.00000 0.00000 2.06365 R5 2.06295 0.00000 -0.00000 0.00000 0.00000 2.06295 R6 2.06201 0.00000 0.00000 0.00000 0.00000 2.06201 R7 2.06364 0.00000 -0.00000 0.00000 0.00000 2.06364 A1 1.95057 -0.00000 0.00000 0.00003 0.00003 1.95059 A2 1.88066 -0.00051 -0.00000 0.00000 -0.00000 1.88066 A3 1.85784 0.00052 0.00000 -0.00000 -0.00000 1.85784 A4 1.95499 -0.00028 -0.00000 -0.00001 -0.00001 1.95499 A5 1.94487 0.00028 0.00000 -0.00000 -0.00000 1.94487 A6 1.86991 0.00000 -0.00000 -0.00002 -0.00002 1.86989 A7 1.95057 -0.00000 0.00000 0.00003 0.00003 1.95059 A8 1.95500 -0.00028 -0.00000 -0.00001 -0.00001 1.95499 A9 1.94487 0.00028 0.00000 -0.00000 -0.00000 1.94487 A10 1.88065 -0.00051 -0.00000 0.00000 -0.00000 1.88065 A11 1.85784 0.00052 0.00000 -0.00000 -0.00000 1.85784 A12 1.86991 0.00000 -0.00000 -0.00002 -0.00002 1.86989 D1 -1.90241 0.00155 -0.00000 0.00000 0.00000 -1.90241 D2 0.20998 0.00070 -0.00000 0.00001 0.00001 0.20999 D3 2.30456 0.00070 -0.00000 -0.00001 -0.00001 2.30455 D4 0.20998 0.00070 -0.00000 0.00001 0.00001 0.20999 D5 2.32237 -0.00015 -0.00000 0.00003 0.00003 2.32239 D6 -1.86623 -0.00015 -0.00000 0.00000 -0.00000 -1.86623 D7 2.30456 0.00070 -0.00000 -0.00001 -0.00001 2.30455 D8 -1.86624 -0.00015 -0.00000 0.00000 -0.00000 -1.86624 D9 0.22835 -0.00015 -0.00000 -0.00002 -0.00003 0.22832 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000030 0.001800 YES RMS Displacement 0.000011 0.001200 YES Predicted change in Energy=-4.641160D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0917 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5414 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0912 -DE/DX = 0.0 ! ! R4 R(2,6) 1.092 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0917 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0912 -DE/DX = 0.0 ! ! R7 R(3,8) 1.092 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.7591 -DE/DX = 0.0 ! ! A2 A(1,2,5) 107.7537 -DE/DX = -0.0005 ! ! A3 A(1,2,6) 106.4465 -DE/DX = 0.0005 ! ! A4 A(3,2,5) 112.0129 -DE/DX = -0.0003 ! ! A5 A(3,2,6) 111.4329 -DE/DX = 0.0003 ! ! A6 A(5,2,6) 107.1377 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.7592 -DE/DX = 0.0 ! ! A8 A(2,3,7) 112.0131 -DE/DX = -0.0003 ! ! A9 A(2,3,8) 111.433 -DE/DX = 0.0003 ! ! A10 A(4,3,7) 107.7533 -DE/DX = -0.0005 ! ! A11 A(4,3,8) 106.4464 -DE/DX = 0.0005 ! ! A12 A(7,3,8) 107.1377 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -109.0002 -DE/DX = 0.0015 ! ! D2 D(1,2,3,7) 12.0308 -DE/DX = 0.0007 ! ! D3 D(1,2,3,8) 132.0415 -DE/DX = 0.0007 ! ! D4 D(5,2,3,4) 12.031 -DE/DX = 0.0007 ! ! D5 D(5,2,3,7) 133.0619 -DE/DX = -0.0002 ! ! D6 D(5,2,3,8) -106.9273 -DE/DX = -0.0001 ! ! D7 D(6,2,3,4) 132.0415 -DE/DX = 0.0007 ! ! D8 D(6,2,3,7) -106.9276 -DE/DX = -0.0001 ! ! D9 D(6,2,3,8) 13.0832 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00080136 RMS(Int)= 0.00126414 Iteration 2 RMS(Cart)= 0.00000120 RMS(Int)= 0.00126414 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126414 Iteration 1 RMS(Cart)= 0.00047027 RMS(Int)= 0.00074211 Iteration 2 RMS(Cart)= 0.00027608 RMS(Int)= 0.00082717 Iteration 3 RMS(Cart)= 0.00016209 RMS(Int)= 0.00094181 Iteration 4 RMS(Cart)= 0.00009517 RMS(Int)= 0.00102420 Iteration 5 RMS(Cart)= 0.00005588 RMS(Int)= 0.00107652 Iteration 6 RMS(Cart)= 0.00003281 RMS(Int)= 0.00110839 Iteration 7 RMS(Cart)= 0.00001927 RMS(Int)= 0.00112746 Iteration 8 RMS(Cart)= 0.00001131 RMS(Int)= 0.00113878 Iteration 9 RMS(Cart)= 0.00000664 RMS(Int)= 0.00114546 Iteration 10 RMS(Cart)= 0.00000390 RMS(Int)= 0.00114940 Iteration 11 RMS(Cart)= 0.00000229 RMS(Int)= 0.00115172 Iteration 12 RMS(Cart)= 0.00000134 RMS(Int)= 0.00115308 Iteration 13 RMS(Cart)= 0.00000079 RMS(Int)= 0.00115388 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.599102 -0.818548 1.493601 2 6 0 -0.000662 0.002811 1.094888 3 6 0 1.430606 -0.002811 1.667015 4 1 0 1.589307 0.818547 2.368383 5 1 0 -0.525592 0.932644 1.319626 6 1 0 0.001578 -0.111037 0.008807 7 1 0 1.655980 -0.932642 2.191677 8 1 0 2.177644 0.111038 0.878655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091665 0.000000 3 C 2.194359 1.541392 0.000000 4 H 2.869575 2.194360 1.091665 0.000000 5 H 1.761348 1.091168 2.196012 2.363411 0.000000 6 H 1.751001 1.092034 2.191686 2.992091 1.756538 7 H 2.363413 2.196015 1.091168 1.761344 2.999837 8 H 2.992091 2.191686 1.092034 1.750999 2.859542 6 7 8 6 H 0.000000 7 H 2.859545 0.000000 8 H 2.353979 1.756538 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.2826548 19.6706852 19.6402567 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0585932235 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.69D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000469 -0.000654 -0.001172 Rot= 1.000000 0.000055 0.000000 -0.000137 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8545280445 A.U. after 6 cycles NFock= 6 Conv=0.29D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000468239 0.000952067 0.001235860 2 6 0.000471078 -0.001315101 -0.001161690 3 6 0.000459480 0.001315137 -0.001166245 4 1 -0.000512799 -0.000952054 0.001218156 5 1 0.000004878 0.000128430 -0.000151532 6 1 0.000010301 -0.000158704 0.000084321 7 1 0.000100838 -0.000128414 -0.000112992 8 1 -0.000065536 0.000158639 0.000054122 ------------------------------------------------------------------- Cartesian Forces: Max 0.001315137 RMS 0.000708630 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001248291 RMS 0.000372881 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 504 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01141 0.05254 0.05295 0.05339 0.15960 Eigenvalues --- 0.16000 0.16000 0.16000 0.16103 0.16658 Eigenvalues --- 0.28292 0.34627 0.34636 0.34636 0.34636 Eigenvalues --- 0.34643 0.355751000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.61774385D-06 EMin= 1.14055853D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00373778 RMS(Int)= 0.00001126 Iteration 2 RMS(Cart)= 0.00001064 RMS(Int)= 0.00000228 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000228 Iteration 1 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06295 -0.00001 0.00000 0.00002 0.00002 2.06297 R2 2.91281 -0.00002 0.00000 -0.00023 -0.00023 2.91258 R3 2.06201 0.00008 0.00000 -0.00001 -0.00001 2.06199 R4 2.06365 -0.00007 0.00000 0.00005 0.00005 2.06370 R5 2.06295 -0.00001 0.00000 0.00002 0.00002 2.06297 R6 2.06201 0.00008 0.00000 -0.00001 -0.00001 2.06199 R7 2.06365 -0.00007 0.00000 0.00005 0.00005 2.06370 A1 1.95057 -0.00003 0.00000 -0.00003 -0.00004 1.95054 A2 1.87780 -0.00038 0.00000 0.00335 0.00335 1.88115 A3 1.86077 0.00041 0.00000 -0.00331 -0.00332 1.85745 A4 1.95343 -0.00016 0.00000 0.00168 0.00168 1.95511 A5 1.94643 0.00018 0.00000 -0.00183 -0.00183 1.94460 A6 1.86990 -0.00001 0.00000 0.00008 0.00008 1.86998 A7 1.95058 -0.00003 0.00000 -0.00003 -0.00004 1.95054 A8 1.95343 -0.00016 0.00000 0.00168 0.00168 1.95511 A9 1.94644 0.00018 0.00000 -0.00183 -0.00183 1.94461 A10 1.87779 -0.00038 0.00000 0.00335 0.00335 1.88114 A11 1.86077 0.00041 0.00000 -0.00331 -0.00332 1.85745 A12 1.86990 -0.00001 0.00000 0.00008 0.00008 1.86998 D1 -1.89369 0.00125 0.00000 0.00000 0.00000 -1.89369 D2 0.21392 0.00063 0.00000 0.00548 0.00548 0.21940 D3 2.30850 0.00063 0.00000 0.00547 0.00547 2.31397 D4 0.21392 0.00063 0.00000 0.00548 0.00548 0.21940 D5 2.32153 0.00000 0.00000 0.01096 0.01096 2.33249 D6 -1.86707 0.00001 0.00000 0.01095 0.01095 -1.85612 D7 2.30850 0.00063 0.00000 0.00547 0.00547 2.31397 D8 -1.86708 0.00001 0.00000 0.01095 0.01095 -1.85613 D9 0.22750 0.00001 0.00000 0.01095 0.01094 0.23845 Item Value Threshold Converged? Maximum Force 0.000127 0.000450 YES RMS Force 0.000066 0.000300 YES Maximum Displacement 0.008306 0.001800 NO RMS Displacement 0.003738 0.001200 NO Predicted change in Energy=-3.816798D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.600321 -0.817336 1.494599 2 6 0 -0.001110 0.003616 1.096178 3 6 0 1.430041 -0.003616 1.668258 4 1 0 1.589503 0.817335 2.369947 5 1 0 -0.524714 0.935440 1.315666 6 1 0 0.002754 -0.115432 0.010633 7 1 0 1.658074 -0.935437 2.188202 8 1 0 2.175534 0.115433 0.879168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091676 0.000000 3 C 2.194235 1.541272 0.000000 4 H 2.869445 2.194237 1.091676 0.000000 5 H 1.763507 1.091161 2.197092 2.365453 0.000000 6 H 1.748864 1.092061 2.190291 2.992355 1.756606 7 H 2.365455 2.197095 1.091161 1.763503 3.004340 8 H 2.992355 2.190291 1.092061 1.748863 2.855570 6 7 8 6 H 0.000000 7 H 2.855574 0.000000 8 H 2.351303 1.756606 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.2782482 19.6799663 19.6366798 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0600613137 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.69D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000532 0.000745 0.001330 Rot= 1.000000 -0.000062 0.000000 0.000156 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8545318541 A.U. after 6 cycles NFock= 6 Conv=0.47D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000609434 0.001188846 0.001533535 2 6 0.000608464 -0.001817235 -0.001532852 3 6 0.000615803 0.001817241 -0.001529842 4 1 -0.000615672 -0.001188814 0.001531111 5 1 0.000000272 0.000000541 -0.000000765 6 1 -0.000000437 0.000001322 -0.000000584 7 1 0.000000237 -0.000000525 -0.000000611 8 1 0.000000767 -0.000001376 0.000000008 ------------------------------------------------------------------- Cartesian Forces: Max 0.001817241 RMS 0.000920085 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001608734 RMS 0.000473185 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 504 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.81D-06 DEPred=-3.82D-06 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 2.56D-02 DXNew= 5.0454D-01 7.6879D-02 Trust test= 9.98D-01 RLast= 2.56D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01143 0.05235 0.05295 0.05358 0.15956 Eigenvalues --- 0.16000 0.16000 0.16000 0.16105 0.16660 Eigenvalues --- 0.28291 0.34627 0.34636 0.34636 0.34636 Eigenvalues --- 0.34643 0.355761000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.14291337D-02 Quartic linear search produced a step of -0.00033. Iteration 1 RMS(Cart)= 0.00001118 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06297 0.00000 -0.00000 0.00000 0.00000 2.06297 R2 2.91258 -0.00000 0.00000 -0.00001 -0.00001 2.91258 R3 2.06199 0.00000 0.00000 0.00000 0.00000 2.06199 R4 2.06370 0.00000 -0.00000 0.00000 0.00000 2.06370 R5 2.06297 0.00000 -0.00000 0.00000 0.00000 2.06297 R6 2.06199 0.00000 0.00000 0.00000 0.00000 2.06199 R7 2.06370 0.00000 -0.00000 0.00000 0.00000 2.06370 A1 1.95054 -0.00000 0.00000 0.00003 0.00003 1.95056 A2 1.88115 -0.00053 -0.00000 0.00000 -0.00000 1.88115 A3 1.85745 0.00054 0.00000 -0.00000 -0.00000 1.85745 A4 1.95511 -0.00029 -0.00000 -0.00001 -0.00001 1.95510 A5 1.94460 0.00029 0.00000 -0.00000 -0.00000 1.94460 A6 1.86998 0.00000 -0.00000 -0.00002 -0.00002 1.86997 A7 1.95054 -0.00000 0.00000 0.00003 0.00003 1.95057 A8 1.95511 -0.00029 -0.00000 -0.00001 -0.00001 1.95510 A9 1.94461 0.00029 0.00000 -0.00000 -0.00000 1.94460 A10 1.88114 -0.00053 -0.00000 0.00000 -0.00000 1.88114 A11 1.85745 0.00054 0.00000 -0.00000 -0.00000 1.85745 A12 1.86998 0.00000 -0.00000 -0.00002 -0.00002 1.86997 D1 -1.89369 0.00161 -0.00000 0.00000 0.00000 -1.89368 D2 0.21940 0.00072 -0.00000 0.00002 0.00001 0.21941 D3 2.31397 0.00073 -0.00000 -0.00001 -0.00001 2.31396 D4 0.21940 0.00072 -0.00000 0.00002 0.00001 0.21942 D5 2.33249 -0.00016 -0.00000 0.00003 0.00003 2.33252 D6 -1.85612 -0.00016 -0.00000 0.00000 -0.00000 -1.85612 D7 2.31397 0.00073 -0.00000 -0.00001 -0.00001 2.31396 D8 -1.85613 -0.00016 -0.00000 0.00000 -0.00000 -1.85613 D9 0.23845 -0.00015 -0.00000 -0.00002 -0.00003 0.23842 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000031 0.001800 YES RMS Displacement 0.000011 0.001200 YES Predicted change in Energy=-4.819347D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0917 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5413 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0912 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0921 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0917 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0912 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0921 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.7576 -DE/DX = 0.0 ! ! A2 A(1,2,5) 107.7819 -DE/DX = -0.0005 ! ! A3 A(1,2,6) 106.4243 -DE/DX = 0.0005 ! ! A4 A(3,2,5) 112.0194 -DE/DX = -0.0003 ! ! A5 A(3,2,6) 111.4176 -DE/DX = 0.0003 ! ! A6 A(5,2,6) 107.1421 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.7577 -DE/DX = 0.0 ! ! A8 A(2,3,7) 112.0196 -DE/DX = -0.0003 ! ! A9 A(2,3,8) 111.4177 -DE/DX = 0.0003 ! ! A10 A(4,3,7) 107.7816 -DE/DX = -0.0005 ! ! A11 A(4,3,8) 106.4242 -DE/DX = 0.0005 ! ! A12 A(7,3,8) 107.1421 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -108.5002 -DE/DX = 0.0016 ! ! D2 D(1,2,3,7) 12.5708 -DE/DX = 0.0007 ! ! D3 D(1,2,3,8) 132.5809 -DE/DX = 0.0007 ! ! D4 D(5,2,3,4) 12.571 -DE/DX = 0.0007 ! ! D5 D(5,2,3,7) 133.6419 -DE/DX = -0.0002 ! ! D6 D(5,2,3,8) -106.348 -DE/DX = -0.0002 ! ! D7 D(6,2,3,4) 132.5809 -DE/DX = 0.0007 ! ! D8 D(6,2,3,7) -106.3482 -DE/DX = -0.0002 ! ! D9 D(6,2,3,8) 13.662 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00080064 RMS(Int)= 0.00126416 Iteration 2 RMS(Cart)= 0.00000120 RMS(Int)= 0.00126416 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126416 Iteration 1 RMS(Cart)= 0.00046986 RMS(Int)= 0.00074213 Iteration 2 RMS(Cart)= 0.00027585 RMS(Int)= 0.00082720 Iteration 3 RMS(Cart)= 0.00016196 RMS(Int)= 0.00094184 Iteration 4 RMS(Cart)= 0.00009509 RMS(Int)= 0.00102424 Iteration 5 RMS(Cart)= 0.00005584 RMS(Int)= 0.00107656 Iteration 6 RMS(Cart)= 0.00003279 RMS(Int)= 0.00110843 Iteration 7 RMS(Cart)= 0.00001925 RMS(Int)= 0.00112751 Iteration 8 RMS(Cart)= 0.00001130 RMS(Int)= 0.00113883 Iteration 9 RMS(Cart)= 0.00000664 RMS(Int)= 0.00114551 Iteration 10 RMS(Cart)= 0.00000390 RMS(Int)= 0.00114945 Iteration 11 RMS(Cart)= 0.00000229 RMS(Int)= 0.00115177 Iteration 12 RMS(Cart)= 0.00000134 RMS(Int)= 0.00115313 Iteration 13 RMS(Cart)= 0.00000079 RMS(Int)= 0.00115393 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.600504 -0.815830 1.497093 2 6 0 -0.000666 0.002905 1.095065 3 6 0 1.430487 -0.002905 1.667146 4 1 0 1.587916 0.815829 2.371879 5 1 0 -0.523834 0.934769 1.315419 6 1 0 0.001613 -0.116007 0.009499 7 1 0 1.657606 -0.934767 2.187417 8 1 0 2.177142 0.116008 0.879132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091677 0.000000 3 C 2.194240 1.541269 0.000000 4 H 2.866486 2.194241 1.091677 0.000000 5 H 1.761670 1.091161 2.195977 2.364264 0.000000 6 H 1.750781 1.092061 2.191407 2.994247 1.756603 7 H 2.364266 2.195980 1.091161 1.761666 3.002370 8 H 2.994247 2.191408 1.092061 1.750780 2.855869 6 7 8 6 H 0.000000 7 H 2.855872 0.000000 8 H 2.354361 1.756603 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.2772924 19.6744129 19.6422644 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0599980085 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.69D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000467 -0.000658 -0.001168 Rot= 1.000000 0.000055 0.000000 -0.000137 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8545626704 A.U. after 6 cycles NFock= 6 Conv=0.29D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000488584 0.001001801 0.001288693 2 6 0.000492250 -0.001389437 -0.001214765 3 6 0.000480732 0.001389475 -0.001219292 4 1 -0.000534476 -0.001001793 0.001270450 5 1 0.000004798 0.000127665 -0.000151916 6 1 0.000010146 -0.000158277 0.000085199 7 1 0.000101166 -0.000127650 -0.000113224 8 1 -0.000066032 0.000158216 0.000054856 ------------------------------------------------------------------- Cartesian Forces: Max 0.001389475 RMS 0.000742934 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001307542 RMS 0.000390070 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 505 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01143 0.05252 0.05295 0.05342 0.15959 Eigenvalues --- 0.16000 0.16000 0.16000 0.16104 0.16660 Eigenvalues --- 0.28291 0.34627 0.34636 0.34636 0.34636 Eigenvalues --- 0.34643 0.355761000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.59169551D-06 EMin= 1.14296238D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00372624 RMS(Int)= 0.00001119 Iteration 2 RMS(Cart)= 0.00001057 RMS(Int)= 0.00000227 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000227 Iteration 1 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06297 -0.00001 0.00000 0.00002 0.00002 2.06299 R2 2.91258 -0.00002 0.00000 -0.00024 -0.00024 2.91234 R3 2.06199 0.00008 0.00000 -0.00001 -0.00001 2.06198 R4 2.06370 -0.00007 0.00000 0.00005 0.00005 2.06375 R5 2.06297 -0.00001 0.00000 0.00002 0.00002 2.06299 R6 2.06200 0.00008 0.00000 -0.00001 -0.00001 2.06198 R7 2.06370 -0.00007 0.00000 0.00005 0.00005 2.06375 A1 1.95055 -0.00003 0.00000 -0.00003 -0.00004 1.95051 A2 1.87829 -0.00040 0.00000 0.00335 0.00334 1.88164 A3 1.86039 0.00043 0.00000 -0.00330 -0.00331 1.85708 A4 1.95354 -0.00017 0.00000 0.00167 0.00167 1.95521 A5 1.94617 0.00019 0.00000 -0.00183 -0.00183 1.94434 A6 1.86998 -0.00001 0.00000 0.00008 0.00008 1.87006 A7 1.95055 -0.00003 0.00000 -0.00003 -0.00004 1.95051 A8 1.95354 -0.00017 0.00000 0.00167 0.00167 1.95522 A9 1.94617 0.00019 0.00000 -0.00183 -0.00183 1.94434 A10 1.87829 -0.00040 0.00000 0.00335 0.00334 1.88163 A11 1.86039 0.00043 0.00000 -0.00330 -0.00331 1.85708 A12 1.86998 -0.00001 0.00000 0.00008 0.00008 1.87006 D1 -1.88496 0.00131 0.00000 0.00000 0.00000 -1.88496 D2 0.22334 0.00065 0.00000 0.00547 0.00547 0.22881 D3 2.31792 0.00066 0.00000 0.00546 0.00546 2.32337 D4 0.22335 0.00065 0.00000 0.00547 0.00547 0.22881 D5 2.33165 -0.00000 0.00000 0.01093 0.01093 2.34258 D6 -1.85696 0.00000 0.00000 0.01092 0.01092 -1.84604 D7 2.31792 0.00066 0.00000 0.00546 0.00546 2.32337 D8 -1.85697 0.00000 0.00000 0.01092 0.01092 -1.84605 D9 0.23761 0.00001 0.00000 0.01091 0.01091 0.24852 Item Value Threshold Converged? Maximum Force 0.000128 0.000450 YES RMS Force 0.000066 0.000300 YES Maximum Displacement 0.008269 0.001800 NO RMS Displacement 0.003726 0.001200 NO Predicted change in Energy=-3.804058D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.601718 -0.814614 1.498085 2 6 0 -0.001108 0.003713 1.096348 3 6 0 1.429923 -0.003713 1.668380 4 1 0 1.588112 0.814613 2.373434 5 1 0 -0.522941 0.937539 1.311464 6 1 0 0.002777 -0.120383 0.011340 7 1 0 1.659686 -0.937537 2.183936 8 1 0 2.175030 0.120383 0.879664 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091688 0.000000 3 C 2.194112 1.541145 0.000000 4 H 2.866352 2.194113 1.091688 0.000000 5 H 1.763824 1.091154 2.197049 2.366313 0.000000 6 H 1.748651 1.092088 2.190009 2.994494 1.756673 7 H 2.366315 2.197052 1.091154 1.763820 3.006822 8 H 2.994494 2.190010 1.092088 1.748650 2.851884 6 7 8 6 H 0.000000 7 H 2.851887 0.000000 8 H 2.351732 1.756673 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.2727290 19.6838024 19.6387873 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0615195996 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.69D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000528 0.000747 0.001321 Rot= 1.000000 -0.000062 0.000000 0.000156 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8545664670 A.U. after 6 cycles NFock= 6 Conv=0.47D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000629216 0.001239181 0.001583937 2 6 0.000628057 -0.001894077 -0.001583312 3 6 0.000636395 0.001894081 -0.001579909 4 1 -0.000636079 -0.001239152 0.001581259 5 1 0.000000248 0.000000520 -0.000000786 6 1 -0.000000464 0.000001358 -0.000000584 7 1 0.000000276 -0.000000506 -0.000000621 8 1 0.000000783 -0.000001406 0.000000017 ------------------------------------------------------------------- Cartesian Forces: Max 0.001894081 RMS 0.000954339 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001666755 RMS 0.000490258 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 505 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.80D-06 DEPred=-3.80D-06 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 2.56D-02 DXNew= 5.0454D-01 7.6657D-02 Trust test= 9.98D-01 RLast= 2.56D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01145 0.05233 0.05296 0.05361 0.15956 Eigenvalues --- 0.16000 0.16000 0.16000 0.16106 0.16661 Eigenvalues --- 0.28290 0.34627 0.34636 0.34636 0.34636 Eigenvalues --- 0.34643 0.355771000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.14538456D-02 Quartic linear search produced a step of -0.00035. Iteration 1 RMS(Cart)= 0.00001150 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06299 0.00000 -0.00000 0.00000 0.00000 2.06299 R2 2.91234 -0.00000 0.00000 -0.00001 -0.00001 2.91234 R3 2.06198 0.00000 0.00000 0.00000 0.00000 2.06198 R4 2.06375 0.00000 -0.00000 0.00000 0.00000 2.06375 R5 2.06299 0.00000 -0.00000 0.00000 0.00000 2.06299 R6 2.06198 0.00000 0.00000 0.00000 0.00000 2.06198 R7 2.06375 0.00000 -0.00000 0.00000 0.00000 2.06375 A1 1.95051 -0.00000 0.00000 0.00003 0.00003 1.95054 A2 1.88164 -0.00054 -0.00000 0.00000 -0.00000 1.88163 A3 1.85708 0.00056 0.00000 -0.00000 -0.00000 1.85708 A4 1.95521 -0.00030 -0.00000 -0.00001 -0.00001 1.95520 A5 1.94434 0.00030 0.00000 -0.00000 -0.00000 1.94434 A6 1.87006 0.00000 -0.00000 -0.00002 -0.00002 1.87004 A7 1.95051 -0.00000 0.00000 0.00003 0.00003 1.95054 A8 1.95522 -0.00030 -0.00000 -0.00001 -0.00001 1.95521 A9 1.94434 0.00030 0.00000 -0.00000 -0.00000 1.94434 A10 1.88163 -0.00054 -0.00000 0.00000 -0.00000 1.88163 A11 1.85708 0.00056 0.00000 -0.00000 -0.00000 1.85708 A12 1.87006 0.00000 -0.00000 -0.00002 -0.00002 1.87004 D1 -1.88496 0.00167 -0.00000 0.00000 0.00000 -1.88496 D2 0.22881 0.00075 -0.00000 0.00002 0.00001 0.22882 D3 2.32337 0.00076 -0.00000 -0.00001 -0.00001 2.32336 D4 0.22881 0.00075 -0.00000 0.00002 0.00001 0.22883 D5 2.34258 -0.00017 -0.00000 0.00003 0.00003 2.34261 D6 -1.84604 -0.00016 -0.00000 0.00000 -0.00000 -1.84604 D7 2.32337 0.00076 -0.00000 -0.00001 -0.00001 2.32336 D8 -1.84605 -0.00016 -0.00000 0.00000 -0.00000 -1.84605 D9 0.24852 -0.00016 -0.00000 -0.00002 -0.00003 0.24849 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000032 0.001800 YES RMS Displacement 0.000011 0.001200 YES Predicted change in Energy=-4.993497D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0917 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5411 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0912 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0921 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0917 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0912 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0921 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.756 -DE/DX = 0.0 ! ! A2 A(1,2,5) 107.8098 -DE/DX = -0.0005 ! ! A3 A(1,2,6) 106.4029 -DE/DX = 0.0006 ! ! A4 A(3,2,5) 112.0254 -DE/DX = -0.0003 ! ! A5 A(3,2,6) 111.4024 -DE/DX = 0.0003 ! ! A6 A(5,2,6) 107.1465 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.7561 -DE/DX = 0.0 ! ! A8 A(2,3,7) 112.0256 -DE/DX = -0.0003 ! ! A9 A(2,3,8) 111.4025 -DE/DX = 0.0003 ! ! A10 A(4,3,7) 107.8095 -DE/DX = -0.0005 ! ! A11 A(4,3,8) 106.4028 -DE/DX = 0.0006 ! ! A12 A(7,3,8) 107.1465 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -108.0002 -DE/DX = 0.0017 ! ! D2 D(1,2,3,7) 13.1099 -DE/DX = 0.0008 ! ! D3 D(1,2,3,8) 133.1193 -DE/DX = 0.0008 ! ! D4 D(5,2,3,4) 13.1101 -DE/DX = 0.0008 ! ! D5 D(5,2,3,7) 134.2201 -DE/DX = -0.0002 ! ! D6 D(5,2,3,8) -105.7704 -DE/DX = -0.0002 ! ! D7 D(6,2,3,4) 133.1194 -DE/DX = 0.0008 ! ! D8 D(6,2,3,7) -105.7706 -DE/DX = -0.0002 ! ! D9 D(6,2,3,8) 14.2389 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00079991 RMS(Int)= 0.00126417 Iteration 2 RMS(Cart)= 0.00000120 RMS(Int)= 0.00126417 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126417 Iteration 1 RMS(Cart)= 0.00046944 RMS(Int)= 0.00074215 Iteration 2 RMS(Cart)= 0.00027561 RMS(Int)= 0.00082722 Iteration 3 RMS(Cart)= 0.00016182 RMS(Int)= 0.00094188 Iteration 4 RMS(Cart)= 0.00009502 RMS(Int)= 0.00102428 Iteration 5 RMS(Cart)= 0.00005579 RMS(Int)= 0.00107660 Iteration 6 RMS(Cart)= 0.00003276 RMS(Int)= 0.00110848 Iteration 7 RMS(Cart)= 0.00001924 RMS(Int)= 0.00112756 Iteration 8 RMS(Cart)= 0.00001130 RMS(Int)= 0.00113888 Iteration 9 RMS(Cart)= 0.00000663 RMS(Int)= 0.00114557 Iteration 10 RMS(Cart)= 0.00000390 RMS(Int)= 0.00114951 Iteration 11 RMS(Cart)= 0.00000229 RMS(Int)= 0.00115182 Iteration 12 RMS(Cart)= 0.00000134 RMS(Int)= 0.00115319 Iteration 13 RMS(Cart)= 0.00000079 RMS(Int)= 0.00115399 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.601895 -0.813099 1.500573 2 6 0 -0.000667 0.002997 1.095238 3 6 0 1.430368 -0.002998 1.667271 4 1 0 1.586526 0.813098 2.375359 5 1 0 -0.522069 0.936866 1.311217 6 1 0 0.001641 -0.120962 0.010209 7 1 0 1.659224 -0.936863 2.183156 8 1 0 2.176633 0.120962 0.879628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091689 0.000000 3 C 2.194117 1.541142 0.000000 4 H 2.863381 2.194118 1.091689 0.000000 5 H 1.761988 1.091154 2.195935 2.365140 0.000000 6 H 1.750569 1.092089 2.191126 2.996375 1.756670 7 H 2.365142 2.195938 1.091154 1.761985 3.004859 8 H 2.996374 2.191126 1.092089 1.750568 2.852185 6 7 8 6 H 0.000000 7 H 2.852188 0.000000 8 H 2.354784 1.756670 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.2717394 19.6782278 19.6443870 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0614521628 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.69D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000466 -0.000662 -0.001165 Rot= 1.000000 0.000055 0.000000 -0.000138 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8545985090 A.U. after 6 cycles NFock= 6 Conv=0.29D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000508252 0.001051016 0.001339841 2 6 0.000512729 -0.001463006 -0.001266171 3 6 0.000501334 0.001463046 -0.001270653 4 1 -0.000555480 -0.001051014 0.001321056 5 1 0.000004713 0.000126900 -0.000152289 6 1 0.000009987 -0.000157841 0.000086073 7 1 0.000101491 -0.000126886 -0.000113447 8 1 -0.000066523 0.000157786 0.000055589 ------------------------------------------------------------------- Cartesian Forces: Max 0.001463046 RMS 0.000776552 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001365417 RMS 0.000406880 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 506 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01145 0.05250 0.05296 0.05345 0.15959 Eigenvalues --- 0.16000 0.16000 0.16000 0.16105 0.16662 Eigenvalues --- 0.28290 0.34627 0.34636 0.34636 0.34636 Eigenvalues --- 0.34643 0.355771000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.56475863D-06 EMin= 1.14544010D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00371438 RMS(Int)= 0.00001112 Iteration 2 RMS(Cart)= 0.00001051 RMS(Int)= 0.00000225 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000225 Iteration 1 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06299 -0.00001 0.00000 0.00002 0.00002 2.06301 R2 2.91234 -0.00002 0.00000 -0.00024 -0.00024 2.91209 R3 2.06198 0.00008 0.00000 -0.00001 -0.00001 2.06197 R4 2.06375 -0.00007 0.00000 0.00005 0.00005 2.06380 R5 2.06299 -0.00001 0.00000 0.00002 0.00002 2.06302 R6 2.06198 0.00008 0.00000 -0.00001 -0.00001 2.06197 R7 2.06375 -0.00007 0.00000 0.00005 0.00005 2.06380 A1 1.95052 -0.00003 0.00000 -0.00003 -0.00004 1.95048 A2 1.87878 -0.00042 0.00000 0.00334 0.00333 1.88211 A3 1.86001 0.00045 0.00000 -0.00329 -0.00330 1.85672 A4 1.95365 -0.00018 0.00000 0.00167 0.00166 1.95531 A5 1.94590 0.00020 0.00000 -0.00183 -0.00183 1.94408 A6 1.87005 -0.00001 0.00000 0.00008 0.00009 1.87014 A7 1.95052 -0.00003 0.00000 -0.00003 -0.00004 1.95048 A8 1.95365 -0.00018 0.00000 0.00167 0.00166 1.95531 A9 1.94590 0.00020 0.00000 -0.00183 -0.00183 1.94408 A10 1.87878 -0.00042 0.00000 0.00334 0.00333 1.88211 A11 1.86001 0.00045 0.00000 -0.00329 -0.00330 1.85672 A12 1.87005 -0.00001 0.00000 0.00008 0.00009 1.87014 D1 -1.87623 0.00137 0.00000 0.00000 0.00000 -1.87623 D2 0.23275 0.00068 0.00000 0.00545 0.00545 0.23820 D3 2.32731 0.00068 0.00000 0.00544 0.00544 2.33275 D4 0.23276 0.00068 0.00000 0.00545 0.00545 0.23821 D5 2.34174 -0.00001 0.00000 0.01090 0.01090 2.35264 D6 -1.84688 -0.00000 0.00000 0.01089 0.01089 -1.83599 D7 2.32731 0.00068 0.00000 0.00544 0.00544 2.33275 D8 -1.84689 -0.00000 0.00000 0.01089 0.01089 -1.83600 D9 0.24768 0.00000 0.00000 0.01088 0.01087 0.25855 Item Value Threshold Converged? Maximum Force 0.000128 0.000450 YES RMS Force 0.000066 0.000300 YES Maximum Displacement 0.008231 0.001800 NO RMS Displacement 0.003714 0.001200 NO Predicted change in Energy=-3.790866D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.603103 -0.811880 1.501558 2 6 0 -0.001103 0.003808 1.096513 3 6 0 1.429806 -0.003808 1.668496 4 1 0 1.586722 0.811879 2.376905 5 1 0 -0.521162 0.939610 1.307266 6 1 0 0.002791 -0.125317 0.012065 7 1 0 1.661290 -0.939607 2.179669 8 1 0 2.174520 0.125317 0.880179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091700 0.000000 3 C 2.193984 1.541014 0.000000 4 H 2.863242 2.193985 1.091701 0.000000 5 H 1.764137 1.091148 2.196997 2.367196 0.000000 6 H 1.748446 1.092115 2.189726 2.996605 1.756742 7 H 2.367198 2.197000 1.091148 1.764133 3.009259 8 H 2.996604 2.189726 1.092115 1.748445 2.848188 6 7 8 6 H 0.000000 7 H 2.848191 0.000000 8 H 2.352200 1.756742 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.2670237 19.6877214 19.6410080 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0630256325 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.69D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000525 0.000750 0.001313 Rot= 1.000000 -0.000063 0.000000 0.000157 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8546022923 A.U. after 6 cycles NFock= 6 Conv=0.47D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000648300 0.001288950 0.001632620 2 6 0.000646948 -0.001970052 -0.001632056 3 6 0.000656312 0.001970055 -0.001628251 4 1 -0.000655807 -0.001288925 0.001629682 5 1 0.000000223 0.000000498 -0.000000805 6 1 -0.000000491 0.000001394 -0.000000584 7 1 0.000000316 -0.000000486 -0.000000631 8 1 0.000000798 -0.000001433 0.000000024 ------------------------------------------------------------------- Cartesian Forces: Max 0.001970055 RMS 0.000987858 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001723357 RMS 0.000506915 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 506 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.78D-06 DEPred=-3.79D-06 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 2.55D-02 DXNew= 5.0454D-01 7.6427D-02 Trust test= 9.98D-01 RLast= 2.55D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01148 0.05232 0.05297 0.05364 0.15956 Eigenvalues --- 0.16000 0.16000 0.16000 0.16107 0.16663 Eigenvalues --- 0.28289 0.34627 0.34636 0.34636 0.34636 Eigenvalues --- 0.34643 0.355791000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.14792861D-02 Quartic linear search produced a step of -0.00037. Iteration 1 RMS(Cart)= 0.00001182 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06301 0.00000 -0.00000 0.00000 0.00000 2.06302 R2 2.91209 -0.00000 0.00000 -0.00001 -0.00001 2.91209 R3 2.06197 0.00000 0.00000 0.00000 0.00000 2.06197 R4 2.06380 0.00000 -0.00000 0.00000 0.00000 2.06380 R5 2.06302 0.00000 -0.00000 0.00000 0.00000 2.06302 R6 2.06197 0.00000 0.00000 0.00000 0.00000 2.06197 R7 2.06380 0.00000 -0.00000 0.00000 0.00000 2.06380 A1 1.95048 -0.00000 0.00000 0.00003 0.00003 1.95051 A2 1.88211 -0.00056 -0.00000 0.00000 -0.00000 1.88211 A3 1.85672 0.00058 0.00000 -0.00000 -0.00000 1.85672 A4 1.95531 -0.00031 -0.00000 -0.00001 -0.00001 1.95530 A5 1.94408 0.00031 0.00000 -0.00000 -0.00000 1.94407 A6 1.87014 0.00000 -0.00000 -0.00002 -0.00002 1.87012 A7 1.95048 -0.00000 0.00000 0.00003 0.00003 1.95051 A8 1.95531 -0.00031 -0.00000 -0.00001 -0.00001 1.95531 A9 1.94408 0.00031 0.00000 -0.00000 -0.00000 1.94408 A10 1.88211 -0.00056 -0.00000 0.00000 -0.00000 1.88211 A11 1.85672 0.00058 0.00000 -0.00000 -0.00000 1.85672 A12 1.87014 0.00000 -0.00000 -0.00002 -0.00002 1.87012 D1 -1.87623 0.00172 -0.00000 0.00000 0.00000 -1.87623 D2 0.23820 0.00078 -0.00000 0.00002 0.00001 0.23822 D3 2.33275 0.00078 -0.00000 -0.00001 -0.00001 2.33274 D4 0.23821 0.00078 -0.00000 0.00002 0.00001 0.23822 D5 2.35264 -0.00017 -0.00000 0.00003 0.00003 2.35267 D6 -1.83599 -0.00017 -0.00000 0.00000 -0.00000 -1.83600 D7 2.33275 0.00078 -0.00000 -0.00001 -0.00001 2.33274 D8 -1.83600 -0.00017 -0.00000 0.00000 -0.00000 -1.83600 D9 0.25855 -0.00016 -0.00000 -0.00002 -0.00003 0.25852 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000033 0.001800 YES RMS Displacement 0.000012 0.001200 YES Predicted change in Energy=-5.163470D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0917 -DE/DX = 0.0 ! ! R2 R(2,3) 1.541 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0911 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0921 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0917 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0911 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0921 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.7543 -DE/DX = 0.0 ! ! A2 A(1,2,5) 107.8372 -DE/DX = -0.0006 ! ! A3 A(1,2,6) 106.3822 -DE/DX = 0.0006 ! ! A4 A(3,2,5) 112.031 -DE/DX = -0.0003 ! ! A5 A(3,2,6) 111.3874 -DE/DX = 0.0003 ! ! A6 A(5,2,6) 107.1511 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.7544 -DE/DX = 0.0 ! ! A8 A(2,3,7) 112.0313 -DE/DX = -0.0003 ! ! A9 A(2,3,8) 111.3874 -DE/DX = 0.0003 ! ! A10 A(4,3,7) 107.8369 -DE/DX = -0.0006 ! ! A11 A(4,3,8) 106.3821 -DE/DX = 0.0006 ! ! A12 A(7,3,8) 107.1511 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -107.5002 -DE/DX = 0.0017 ! ! D2 D(1,2,3,7) 13.6481 -DE/DX = 0.0008 ! ! D3 D(1,2,3,8) 133.6568 -DE/DX = 0.0008 ! ! D4 D(5,2,3,4) 13.6483 -DE/DX = 0.0008 ! ! D5 D(5,2,3,7) 134.7965 -DE/DX = -0.0002 ! ! D6 D(5,2,3,8) -105.1948 -DE/DX = -0.0002 ! ! D7 D(6,2,3,4) 133.6568 -DE/DX = 0.0008 ! ! D8 D(6,2,3,7) -105.1949 -DE/DX = -0.0002 ! ! D9 D(6,2,3,8) 14.8138 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00079919 RMS(Int)= 0.00126418 Iteration 2 RMS(Cart)= 0.00000121 RMS(Int)= 0.00126418 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126418 Iteration 1 RMS(Cart)= 0.00046903 RMS(Int)= 0.00074218 Iteration 2 RMS(Cart)= 0.00027537 RMS(Int)= 0.00082725 Iteration 3 RMS(Cart)= 0.00016168 RMS(Int)= 0.00094191 Iteration 4 RMS(Cart)= 0.00009494 RMS(Int)= 0.00102431 Iteration 5 RMS(Cart)= 0.00005575 RMS(Int)= 0.00107665 Iteration 6 RMS(Cart)= 0.00003274 RMS(Int)= 0.00110853 Iteration 7 RMS(Cart)= 0.00001922 RMS(Int)= 0.00112761 Iteration 8 RMS(Cart)= 0.00001129 RMS(Int)= 0.00113893 Iteration 9 RMS(Cart)= 0.00000663 RMS(Int)= 0.00114562 Iteration 10 RMS(Cart)= 0.00000389 RMS(Int)= 0.00114956 Iteration 11 RMS(Cart)= 0.00000229 RMS(Int)= 0.00115188 Iteration 12 RMS(Cart)= 0.00000134 RMS(Int)= 0.00115324 Iteration 13 RMS(Cart)= 0.00000079 RMS(Int)= 0.00115404 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.603275 -0.810355 1.504040 2 6 0 -0.000663 0.003088 1.095407 3 6 0 1.430249 -0.003088 1.667391 4 1 0 1.585135 0.810354 2.378823 5 1 0 -0.520297 0.938932 1.307018 6 1 0 0.001659 -0.125900 0.010937 7 1 0 1.660835 -0.938930 2.178893 8 1 0 2.176117 0.125900 0.880142 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091702 0.000000 3 C 2.193988 1.541011 0.000000 4 H 2.860259 2.193990 1.091702 0.000000 5 H 1.762303 1.091148 2.195883 2.366040 0.000000 6 H 1.750366 1.092116 2.190843 2.998474 1.756739 7 H 2.366042 2.195886 1.091148 1.762299 3.007303 8 H 2.998473 2.190843 1.092116 1.750365 2.848490 6 7 8 6 H 0.000000 7 H 2.848494 0.000000 8 H 2.355247 1.756739 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.2660012 19.6821259 19.6466226 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0629541386 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.69D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000464 -0.000666 -0.001161 Rot= 1.000000 0.000056 0.000000 -0.000139 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8546355299 A.U. after 6 cycles NFock= 6 Conv=0.29D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000527231 0.001099661 0.001389273 2 6 0.000532504 -0.001535730 -0.001315875 3 6 0.000521275 0.001535771 -0.001320295 4 1 -0.000575801 -0.001099666 0.001369944 5 1 0.000004624 0.000126135 -0.000152650 6 1 0.000009825 -0.000157395 0.000086944 7 1 0.000101812 -0.000126123 -0.000113661 8 1 -0.000067009 0.000157347 0.000056321 ------------------------------------------------------------------- Cartesian Forces: Max 0.001535771 RMS 0.000809454 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001421873 RMS 0.000423296 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 507 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01148 0.05249 0.05297 0.05348 0.15958 Eigenvalues --- 0.16000 0.16000 0.16000 0.16106 0.16663 Eigenvalues --- 0.28289 0.34627 0.34636 0.34636 0.34636 Eigenvalues --- 0.34643 0.355791000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.53696522D-06 EMin= 1.14799068D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00370221 RMS(Int)= 0.00001105 Iteration 2 RMS(Cart)= 0.00001044 RMS(Int)= 0.00000224 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000224 Iteration 1 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06302 -0.00001 0.00000 0.00002 0.00002 2.06304 R2 2.91209 -0.00002 0.00000 -0.00025 -0.00025 2.91184 R3 2.06197 0.00008 0.00000 -0.00001 -0.00001 2.06196 R4 2.06380 -0.00007 0.00000 0.00005 0.00005 2.06385 R5 2.06302 -0.00001 0.00000 0.00002 0.00002 2.06304 R6 2.06197 0.00008 0.00000 -0.00001 -0.00001 2.06196 R7 2.06380 -0.00007 0.00000 0.00005 0.00005 2.06385 A1 1.95049 -0.00003 0.00000 -0.00004 -0.00004 1.95045 A2 1.87926 -0.00044 0.00000 0.00333 0.00332 1.88258 A3 1.85965 0.00047 0.00000 -0.00328 -0.00328 1.85637 A4 1.95374 -0.00019 0.00000 0.00166 0.00166 1.95540 A5 1.94564 0.00021 0.00000 -0.00182 -0.00182 1.94382 A6 1.87013 -0.00001 0.00000 0.00009 0.00009 1.87022 A7 1.95049 -0.00003 0.00000 -0.00004 -0.00004 1.95045 A8 1.95375 -0.00019 0.00000 0.00166 0.00166 1.95541 A9 1.94564 0.00021 0.00000 -0.00182 -0.00182 1.94382 A10 1.87926 -0.00044 0.00000 0.00333 0.00332 1.88258 A11 1.85965 0.00047 0.00000 -0.00328 -0.00328 1.85637 A12 1.87013 -0.00001 0.00000 0.00009 0.00009 1.87022 D1 -1.86751 0.00142 0.00000 0.00000 0.00000 -1.86751 D2 0.24215 0.00070 0.00000 0.00543 0.00544 0.24758 D3 2.33669 0.00071 0.00000 0.00542 0.00542 2.34211 D4 0.24215 0.00070 0.00000 0.00543 0.00544 0.24758 D5 2.35180 -0.00001 0.00000 0.01087 0.01087 2.36267 D6 -1.83684 -0.00001 0.00000 0.01085 0.01085 -1.82598 D7 2.33669 0.00071 0.00000 0.00542 0.00542 2.34211 D8 -1.83684 -0.00001 0.00000 0.01085 0.01085 -1.82598 D9 0.25771 -0.00000 0.00000 0.01084 0.01084 0.26855 Item Value Threshold Converged? Maximum Force 0.000128 0.000450 YES RMS Force 0.000066 0.000300 YES Maximum Displacement 0.008192 0.001800 NO RMS Displacement 0.003702 0.001200 NO Predicted change in Energy=-3.777238D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.604476 -0.809133 1.505018 2 6 0 -0.001094 0.003901 1.096675 3 6 0 1.429688 -0.003900 1.668607 4 1 0 1.585331 0.809132 2.380359 5 1 0 -0.519377 0.941650 1.303073 6 1 0 0.002798 -0.130235 0.012807 7 1 0 1.662888 -0.941648 2.175400 8 1 0 2.174004 0.130235 0.880712 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091713 0.000000 3 C 2.193851 1.540878 0.000000 4 H 2.860115 2.193853 1.091713 0.000000 5 H 1.764445 1.091142 2.196938 2.368101 0.000000 6 H 1.748250 1.092143 2.189440 2.998687 1.756812 7 H 2.368103 2.196941 1.091143 1.764441 3.011652 8 H 2.998686 2.189441 1.092143 1.748250 2.844483 6 7 8 6 H 0.000000 7 H 2.844486 0.000000 8 H 2.352709 1.756812 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.2611377 19.6917191 19.6433398 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0645778235 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.69D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000521 0.000752 0.001304 Rot= 1.000000 -0.000063 0.000000 0.000157 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8546392994 A.U. after 6 cycles NFock= 6 Conv=0.47D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000666677 0.001338099 0.001679557 2 6 0.000665126 -0.002045082 -0.001679056 3 6 0.000675544 0.002045084 -0.001674837 4 1 -0.000674843 -0.001338080 0.001676352 5 1 0.000000198 0.000000475 -0.000000822 6 1 -0.000000517 0.000001429 -0.000000584 7 1 0.000000356 -0.000000466 -0.000000641 8 1 0.000000812 -0.000001458 0.000000031 ------------------------------------------------------------------- Cartesian Forces: Max 0.002045084 RMS 0.001020615 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001778499 RMS 0.000523143 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 507 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.77D-06 DEPred=-3.78D-06 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 2.54D-02 DXNew= 5.0454D-01 7.6191D-02 Trust test= 9.98D-01 RLast= 2.54D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01151 0.05230 0.05298 0.05367 0.15955 Eigenvalues --- 0.16000 0.16000 0.16000 0.16108 0.16665 Eigenvalues --- 0.28288 0.34627 0.34636 0.34636 0.34636 Eigenvalues --- 0.34643 0.355801000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.15054461D-02 Quartic linear search produced a step of -0.00039. Iteration 1 RMS(Cart)= 0.00001212 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06304 0.00000 -0.00000 0.00000 0.00000 2.06304 R2 2.91184 -0.00000 0.00000 -0.00001 -0.00001 2.91183 R3 2.06196 0.00000 0.00000 0.00000 0.00000 2.06196 R4 2.06385 0.00000 -0.00000 0.00000 0.00000 2.06385 R5 2.06304 0.00000 -0.00000 0.00000 0.00000 2.06304 R6 2.06196 0.00000 0.00000 0.00000 0.00000 2.06196 R7 2.06385 0.00000 -0.00000 0.00000 0.00000 2.06385 A1 1.95045 -0.00000 0.00000 0.00003 0.00003 1.95048 A2 1.88258 -0.00058 -0.00000 -0.00000 -0.00000 1.88258 A3 1.85637 0.00060 0.00000 -0.00000 -0.00000 1.85637 A4 1.95540 -0.00032 -0.00000 -0.00001 -0.00001 1.95539 A5 1.94382 0.00032 0.00000 -0.00000 -0.00000 1.94381 A6 1.87022 0.00000 -0.00000 -0.00002 -0.00002 1.87020 A7 1.95045 -0.00000 0.00000 0.00003 0.00003 1.95048 A8 1.95541 -0.00032 -0.00000 -0.00001 -0.00001 1.95540 A9 1.94382 0.00032 0.00000 -0.00000 -0.00000 1.94382 A10 1.88258 -0.00058 -0.00000 0.00000 -0.00000 1.88258 A11 1.85637 0.00060 0.00000 -0.00000 -0.00000 1.85637 A12 1.87022 0.00000 -0.00000 -0.00002 -0.00002 1.87020 D1 -1.86751 0.00178 -0.00000 0.00000 0.00000 -1.86750 D2 0.24758 0.00080 -0.00000 0.00002 0.00001 0.24760 D3 2.34211 0.00081 -0.00000 -0.00001 -0.00001 2.34210 D4 0.24758 0.00080 -0.00000 0.00002 0.00001 0.24760 D5 2.36267 -0.00018 -0.00000 0.00003 0.00003 2.36270 D6 -1.82598 -0.00017 -0.00000 0.00000 -0.00000 -1.82598 D7 2.34211 0.00081 -0.00000 -0.00001 -0.00001 2.34210 D8 -1.82598 -0.00017 -0.00000 0.00000 -0.00000 -1.82599 D9 0.26855 -0.00017 -0.00000 -0.00003 -0.00003 0.26852 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000034 0.001800 YES RMS Displacement 0.000012 0.001200 YES Predicted change in Energy=-5.329134D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0917 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5409 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0911 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0921 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0917 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0911 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0921 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.7526 -DE/DX = 0.0 ! ! A2 A(1,2,5) 107.8642 -DE/DX = -0.0006 ! ! A3 A(1,2,6) 106.3622 -DE/DX = 0.0006 ! ! A4 A(3,2,5) 112.0363 -DE/DX = -0.0003 ! ! A5 A(3,2,6) 111.3725 -DE/DX = 0.0003 ! ! A6 A(5,2,6) 107.1557 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.7527 -DE/DX = 0.0 ! ! A8 A(2,3,7) 112.0365 -DE/DX = -0.0003 ! ! A9 A(2,3,8) 111.3725 -DE/DX = 0.0003 ! ! A10 A(4,3,7) 107.8638 -DE/DX = -0.0006 ! ! A11 A(4,3,8) 106.3621 -DE/DX = 0.0006 ! ! A12 A(7,3,8) 107.1557 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -107.0002 -DE/DX = 0.0018 ! ! D2 D(1,2,3,7) 14.1854 -DE/DX = 0.0008 ! ! D3 D(1,2,3,8) 134.1932 -DE/DX = 0.0008 ! ! D4 D(5,2,3,4) 14.1856 -DE/DX = 0.0008 ! ! D5 D(5,2,3,7) 135.3711 -DE/DX = -0.0002 ! ! D6 D(5,2,3,8) -104.621 -DE/DX = -0.0002 ! ! D7 D(6,2,3,4) 134.1933 -DE/DX = 0.0008 ! ! D8 D(6,2,3,7) -104.6212 -DE/DX = -0.0002 ! ! D9 D(6,2,3,8) 15.3867 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00079846 RMS(Int)= 0.00126420 Iteration 2 RMS(Cart)= 0.00000121 RMS(Int)= 0.00126420 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126420 Iteration 1 RMS(Cart)= 0.00046861 RMS(Int)= 0.00074220 Iteration 2 RMS(Cart)= 0.00027513 RMS(Int)= 0.00082728 Iteration 3 RMS(Cart)= 0.00016155 RMS(Int)= 0.00094194 Iteration 4 RMS(Cart)= 0.00009486 RMS(Int)= 0.00102435 Iteration 5 RMS(Cart)= 0.00005570 RMS(Int)= 0.00107669 Iteration 6 RMS(Cart)= 0.00003271 RMS(Int)= 0.00110858 Iteration 7 RMS(Cart)= 0.00001921 RMS(Int)= 0.00112766 Iteration 8 RMS(Cart)= 0.00001128 RMS(Int)= 0.00113899 Iteration 9 RMS(Cart)= 0.00000662 RMS(Int)= 0.00114568 Iteration 10 RMS(Cart)= 0.00000389 RMS(Int)= 0.00114962 Iteration 11 RMS(Cart)= 0.00000228 RMS(Int)= 0.00115194 Iteration 12 RMS(Cart)= 0.00000134 RMS(Int)= 0.00115330 Iteration 13 RMS(Cart)= 0.00000079 RMS(Int)= 0.00115410 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.604644 -0.807600 1.507495 2 6 0 -0.000656 0.003177 1.095572 3 6 0 1.430130 -0.003177 1.667506 4 1 0 1.583746 0.807599 2.382269 5 1 0 -0.518520 0.940970 1.302824 6 1 0 0.001670 -0.130821 0.011682 7 1 0 1.662439 -0.940967 2.174629 8 1 0 2.175596 0.130821 0.880675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091714 0.000000 3 C 2.193856 1.540876 0.000000 4 H 2.857121 2.193857 1.091714 0.000000 5 H 1.762612 1.091143 2.195824 2.366962 0.000000 6 H 1.750172 1.092143 2.190558 3.000545 1.756809 7 H 2.366964 2.195827 1.091143 1.762609 3.009703 8 H 3.000544 2.190558 1.092143 1.750171 2.844787 6 7 8 6 H 0.000000 7 H 2.844790 0.000000 8 H 2.355750 1.756809 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.2600832 19.6861031 19.6489689 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0645023513 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.69D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000463 -0.000670 -0.001157 Rot= 1.000000 0.000056 0.000000 -0.000140 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8546737020 A.U. after 6 cycles NFock= 6 Conv=0.29D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000545510 0.001147681 0.001436958 2 6 0.000551565 -0.001607526 -0.001363847 3 6 0.000540539 0.001607569 -0.001368192 4 1 -0.000595425 -0.001147695 0.001417086 5 1 0.000004530 0.000125370 -0.000153000 6 1 0.000009660 -0.000156939 0.000087810 7 1 0.000102131 -0.000125361 -0.000113866 8 1 -0.000067490 0.000156901 0.000057051 ------------------------------------------------------------------- Cartesian Forces: Max 0.001607569 RMS 0.000841612 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001476869 RMS 0.000439302 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 508 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01151 0.05247 0.05298 0.05350 0.15958 Eigenvalues --- 0.16000 0.16000 0.16000 0.16107 0.16665 Eigenvalues --- 0.28288 0.34627 0.34636 0.34636 0.34636 Eigenvalues --- 0.34643 0.355801000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.50834781D-06 EMin= 1.15061323D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00368974 RMS(Int)= 0.00001097 Iteration 2 RMS(Cart)= 0.00001038 RMS(Int)= 0.00000223 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000223 Iteration 1 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06304 -0.00001 0.00000 0.00002 0.00002 2.06306 R2 2.91183 -0.00002 0.00000 -0.00026 -0.00026 2.91157 R3 2.06196 0.00008 0.00000 -0.00001 -0.00001 2.06195 R4 2.06385 -0.00007 0.00000 0.00005 0.00005 2.06390 R5 2.06304 -0.00001 0.00000 0.00002 0.00002 2.06306 R6 2.06196 0.00008 0.00000 -0.00001 -0.00001 2.06195 R7 2.06385 -0.00007 0.00000 0.00005 0.00005 2.06390 A1 1.95046 -0.00003 0.00000 -0.00004 -0.00004 1.95042 A2 1.87973 -0.00045 0.00000 0.00332 0.00331 1.88305 A3 1.85931 0.00049 0.00000 -0.00327 -0.00327 1.85603 A4 1.95384 -0.00020 0.00000 0.00165 0.00165 1.95549 A5 1.94538 0.00022 0.00000 -0.00182 -0.00182 1.94356 A6 1.87021 -0.00001 0.00000 0.00009 0.00009 1.87030 A7 1.95046 -0.00003 0.00000 -0.00004 -0.00004 1.95042 A8 1.95384 -0.00020 0.00000 0.00165 0.00165 1.95549 A9 1.94538 0.00022 0.00000 -0.00182 -0.00182 1.94356 A10 1.87973 -0.00045 0.00000 0.00332 0.00331 1.88304 A11 1.85931 0.00049 0.00000 -0.00327 -0.00327 1.85603 A12 1.87021 -0.00001 0.00000 0.00009 0.00009 1.87030 D1 -1.85878 0.00148 0.00000 0.00000 0.00000 -1.85878 D2 0.25152 0.00073 0.00000 0.00542 0.00542 0.25694 D3 2.34606 0.00073 0.00000 0.00540 0.00540 2.35146 D4 0.25153 0.00073 0.00000 0.00542 0.00542 0.25695 D5 2.36183 -0.00002 0.00000 0.01083 0.01084 2.37267 D6 -1.82682 -0.00002 0.00000 0.01082 0.01082 -1.81600 D7 2.34606 0.00073 0.00000 0.00540 0.00540 2.35146 D8 -1.82682 -0.00002 0.00000 0.01082 0.01082 -1.81600 D9 0.26771 -0.00001 0.00000 0.01080 0.01080 0.27851 Item Value Threshold Converged? Maximum Force 0.000128 0.000450 YES RMS Force 0.000066 0.000300 YES Maximum Displacement 0.008152 0.001800 NO RMS Displacement 0.003690 0.001200 NO Predicted change in Energy=-3.763191D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.605838 -0.806374 1.508466 2 6 0 -0.001082 0.003992 1.096832 3 6 0 1.429570 -0.003991 1.668712 4 1 0 1.583941 0.806373 2.383796 5 1 0 -0.517586 0.943662 1.298885 6 1 0 0.002796 -0.135135 0.013566 7 1 0 1.664478 -0.943659 2.171132 8 1 0 2.173482 0.135135 0.881263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091726 0.000000 3 C 2.193715 1.540739 0.000000 4 H 2.856973 2.193716 1.091726 0.000000 5 H 1.764749 1.091138 2.196870 2.369029 0.000000 6 H 1.748063 1.092170 2.189153 3.000741 1.756884 7 H 2.369031 2.196873 1.091138 1.764745 3.014000 8 H 3.000740 2.189154 1.092170 1.748063 2.840769 6 7 8 6 H 0.000000 7 H 2.840773 0.000000 8 H 2.353257 1.756884 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.2550767 19.6957913 19.6457802 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0661745489 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.69D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000517 0.000754 0.001295 Rot= 1.000000 -0.000063 0.000000 0.000158 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8546774573 A.U. after 6 cycles NFock= 6 Conv=0.47D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000684336 0.001386576 0.001724719 2 6 0.000682584 -0.002119086 -0.001724284 3 6 0.000694076 0.002119086 -0.001719643 4 1 -0.000693175 -0.001386564 0.001721243 5 1 0.000000173 0.000000451 -0.000000837 6 1 -0.000000543 0.000001463 -0.000000583 7 1 0.000000395 -0.000000447 -0.000000652 8 1 0.000000826 -0.000001481 0.000000037 ------------------------------------------------------------------- Cartesian Forces: Max 0.002119086 RMS 0.001052583 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001832141 RMS 0.000538931 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 508 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.76D-06 DEPred=-3.76D-06 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 2.53D-02 DXNew= 5.0454D-01 7.5949D-02 Trust test= 9.98D-01 RLast= 2.53D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01153 0.05229 0.05299 0.05369 0.15955 Eigenvalues --- 0.16000 0.16000 0.16000 0.16109 0.16667 Eigenvalues --- 0.28287 0.34627 0.34636 0.34636 0.34636 Eigenvalues --- 0.34643 0.355821000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.15323141D-02 Quartic linear search produced a step of -0.00041. Iteration 1 RMS(Cart)= 0.00001242 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06306 0.00000 -0.00000 0.00000 0.00000 2.06306 R2 2.91157 -0.00000 0.00000 -0.00000 -0.00000 2.91157 R3 2.06195 0.00000 0.00000 0.00000 0.00000 2.06195 R4 2.06390 0.00000 -0.00000 0.00000 0.00000 2.06390 R5 2.06306 0.00000 -0.00000 0.00000 0.00000 2.06306 R6 2.06195 0.00000 0.00000 0.00000 0.00000 2.06195 R7 2.06390 0.00000 -0.00000 0.00000 0.00000 2.06390 A1 1.95042 -0.00000 0.00000 0.00003 0.00003 1.95045 A2 1.88305 -0.00060 -0.00000 -0.00000 -0.00000 1.88304 A3 1.85603 0.00062 0.00000 -0.00000 -0.00000 1.85603 A4 1.95549 -0.00033 -0.00000 -0.00001 -0.00001 1.95548 A5 1.94356 0.00033 0.00000 -0.00000 -0.00000 1.94356 A6 1.87030 0.00000 -0.00000 -0.00002 -0.00002 1.87029 A7 1.95042 -0.00000 0.00000 0.00003 0.00003 1.95045 A8 1.95549 -0.00033 -0.00000 -0.00001 -0.00001 1.95548 A9 1.94356 0.00033 0.00000 -0.00000 -0.00000 1.94356 A10 1.88304 -0.00060 -0.00000 -0.00000 -0.00000 1.88304 A11 1.85603 0.00062 0.00000 -0.00000 -0.00000 1.85603 A12 1.87030 0.00000 -0.00000 -0.00002 -0.00002 1.87028 D1 -1.85878 0.00183 -0.00000 0.00000 0.00000 -1.85878 D2 0.25694 0.00082 -0.00000 0.00002 0.00001 0.25696 D3 2.35146 0.00083 -0.00000 -0.00001 -0.00001 2.35144 D4 0.25695 0.00082 -0.00000 0.00002 0.00001 0.25696 D5 2.37267 -0.00018 -0.00000 0.00003 0.00003 2.37269 D6 -1.81600 -0.00018 -0.00000 0.00000 -0.00000 -1.81600 D7 2.35146 0.00083 -0.00000 -0.00001 -0.00001 2.35145 D8 -1.81600 -0.00018 -0.00000 0.00000 -0.00000 -1.81601 D9 0.27851 -0.00017 -0.00000 -0.00003 -0.00003 0.27848 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000035 0.001800 YES RMS Displacement 0.000012 0.001200 YES Predicted change in Energy=-5.490357D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0917 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5407 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0911 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0922 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0917 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0911 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0922 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.7507 -DE/DX = 0.0 ! ! A2 A(1,2,5) 107.8906 -DE/DX = -0.0006 ! ! A3 A(1,2,6) 106.343 -DE/DX = 0.0006 ! ! A4 A(3,2,5) 112.0411 -DE/DX = -0.0003 ! ! A5 A(3,2,6) 111.3577 -DE/DX = 0.0003 ! ! A6 A(5,2,6) 107.1605 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.7508 -DE/DX = 0.0 ! ! A8 A(2,3,7) 112.0413 -DE/DX = -0.0003 ! ! A9 A(2,3,8) 111.3578 -DE/DX = 0.0003 ! ! A10 A(4,3,7) 107.8903 -DE/DX = -0.0006 ! ! A11 A(4,3,8) 106.3429 -DE/DX = 0.0006 ! ! A12 A(7,3,8) 107.1604 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -106.5002 -DE/DX = 0.0018 ! ! D2 D(1,2,3,7) 14.7217 -DE/DX = 0.0008 ! ! D3 D(1,2,3,8) 134.7287 -DE/DX = 0.0008 ! ! D4 D(5,2,3,4) 14.7219 -DE/DX = 0.0008 ! ! D5 D(5,2,3,7) 135.9437 -DE/DX = -0.0002 ! ! D6 D(5,2,3,8) -104.0493 -DE/DX = -0.0002 ! ! D7 D(6,2,3,4) 134.7287 -DE/DX = 0.0008 ! ! D8 D(6,2,3,7) -104.0494 -DE/DX = -0.0002 ! ! D9 D(6,2,3,8) 15.9575 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00079773 RMS(Int)= 0.00126421 Iteration 2 RMS(Cart)= 0.00000121 RMS(Int)= 0.00126421 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126421 Iteration 1 RMS(Cart)= 0.00046819 RMS(Int)= 0.00074223 Iteration 2 RMS(Cart)= 0.00027489 RMS(Int)= 0.00082731 Iteration 3 RMS(Cart)= 0.00016141 RMS(Int)= 0.00094198 Iteration 4 RMS(Cart)= 0.00009478 RMS(Int)= 0.00102440 Iteration 5 RMS(Cart)= 0.00005566 RMS(Int)= 0.00107674 Iteration 6 RMS(Cart)= 0.00003268 RMS(Int)= 0.00110863 Iteration 7 RMS(Cart)= 0.00001919 RMS(Int)= 0.00112771 Iteration 8 RMS(Cart)= 0.00001127 RMS(Int)= 0.00113904 Iteration 9 RMS(Cart)= 0.00000662 RMS(Int)= 0.00114573 Iteration 10 RMS(Cart)= 0.00000389 RMS(Int)= 0.00114968 Iteration 11 RMS(Cart)= 0.00000228 RMS(Int)= 0.00115199 Iteration 12 RMS(Cart)= 0.00000134 RMS(Int)= 0.00115336 Iteration 13 RMS(Cart)= 0.00000079 RMS(Int)= 0.00115416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.606001 -0.804832 1.510936 2 6 0 -0.000645 0.003264 1.095733 3 6 0 1.430011 -0.003263 1.667615 4 1 0 1.582356 0.804831 2.385698 5 1 0 -0.516738 0.942977 1.298635 6 1 0 0.001673 -0.135724 0.012444 7 1 0 1.664035 -0.942975 2.170366 8 1 0 2.175069 0.135724 0.881225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091727 0.000000 3 C 2.193720 1.540736 0.000000 4 H 2.853967 2.193721 1.091727 0.000000 5 H 1.762917 1.091138 2.195757 2.367907 0.000000 6 H 1.749986 1.092171 2.190271 3.002588 1.756881 7 H 2.367909 2.195760 1.091138 1.762913 3.012059 8 H 3.002587 2.190271 1.092171 1.749986 2.841075 6 7 8 6 H 0.000000 7 H 2.841079 0.000000 8 H 2.356293 1.756880 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.2539909 19.6901551 19.6514236 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0660951786 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.69D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000461 -0.000674 -0.001153 Rot= 1.000000 0.000056 0.000000 -0.000141 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8547129934 A.U. after 6 cycles NFock= 6 Conv=0.29D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000563080 0.001195026 0.001482871 2 6 0.000569900 -0.001678318 -0.001410062 3 6 0.000559117 0.001678361 -0.001414315 4 1 -0.000614340 -0.001195049 0.001462456 5 1 0.000004432 0.000124607 -0.000153340 6 1 0.000009491 -0.000156473 0.000088672 7 1 0.000102446 -0.000124600 -0.000114062 8 1 -0.000067966 0.000156447 0.000057781 ------------------------------------------------------------------- Cartesian Forces: Max 0.001678361 RMS 0.000872996 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001530365 RMS 0.000454885 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 509 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01153 0.05246 0.05299 0.05353 0.15958 Eigenvalues --- 0.16000 0.16000 0.16000 0.16108 0.16667 Eigenvalues --- 0.28287 0.34627 0.34636 0.34636 0.34636 Eigenvalues --- 0.34643 0.355821000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.47894191D-06 EMin= 1.15330657D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00367698 RMS(Int)= 0.00001089 Iteration 2 RMS(Cart)= 0.00001031 RMS(Int)= 0.00000221 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000221 Iteration 1 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06307 -0.00001 0.00000 0.00002 0.00002 2.06309 R2 2.91157 -0.00002 0.00000 -0.00027 -0.00027 2.91130 R3 2.06195 0.00008 0.00000 -0.00001 -0.00001 2.06194 R4 2.06390 -0.00007 0.00000 0.00005 0.00005 2.06395 R5 2.06307 -0.00001 0.00000 0.00002 0.00002 2.06309 R6 2.06195 0.00008 0.00000 -0.00001 -0.00001 2.06194 R7 2.06390 -0.00007 0.00000 0.00005 0.00005 2.06395 A1 1.95043 -0.00003 0.00000 -0.00004 -0.00004 1.95038 A2 1.88020 -0.00047 0.00000 0.00331 0.00330 1.88350 A3 1.85897 0.00051 0.00000 -0.00326 -0.00326 1.85571 A4 1.95392 -0.00021 0.00000 0.00164 0.00164 1.95556 A5 1.94512 0.00023 0.00000 -0.00182 -0.00182 1.94330 A6 1.87030 -0.00001 0.00000 0.00009 0.00009 1.87039 A7 1.95043 -0.00003 0.00000 -0.00004 -0.00004 1.95039 A8 1.95392 -0.00021 0.00000 0.00164 0.00164 1.95557 A9 1.94512 0.00023 0.00000 -0.00182 -0.00182 1.94330 A10 1.88019 -0.00047 0.00000 0.00331 0.00330 1.88349 A11 1.85897 0.00051 0.00000 -0.00326 -0.00326 1.85571 A12 1.87030 -0.00001 0.00000 0.00009 0.00009 1.87039 D1 -1.85005 0.00153 0.00000 0.00000 0.00000 -1.85005 D2 0.26088 0.00075 0.00000 0.00540 0.00540 0.26629 D3 2.35540 0.00076 0.00000 0.00538 0.00538 2.36079 D4 0.26089 0.00075 0.00000 0.00540 0.00540 0.26629 D5 2.37182 -0.00003 0.00000 0.01080 0.01080 2.38263 D6 -1.81684 -0.00002 0.00000 0.01078 0.01078 -1.80606 D7 2.35540 0.00076 0.00000 0.00538 0.00538 2.36079 D8 -1.81685 -0.00002 0.00000 0.01078 0.01078 -1.80606 D9 0.27767 -0.00001 0.00000 0.01077 0.01076 0.28844 Item Value Threshold Converged? Maximum Force 0.000128 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.008112 0.001800 NO RMS Displacement 0.003677 0.001200 NO Predicted change in Energy=-3.748743D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.607189 -0.803604 1.511901 2 6 0 -0.001065 0.004081 1.096985 3 6 0 1.429453 -0.004080 1.668812 4 1 0 1.582552 0.803603 2.387215 5 1 0 -0.515791 0.945643 1.294702 6 1 0 0.002786 -0.140017 0.014341 7 1 0 1.666061 -0.945640 2.166863 8 1 0 2.172954 0.140017 0.881832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091739 0.000000 3 C 2.193574 1.540596 0.000000 4 H 2.853814 2.193576 1.091739 0.000000 5 H 1.765047 1.091134 2.196795 2.369980 0.000000 6 H 1.747885 1.092198 2.188865 3.002767 1.756958 7 H 2.369982 2.196798 1.091134 1.765044 3.016305 8 H 3.002766 2.188865 1.092197 1.747884 2.837049 6 7 8 6 H 0.000000 7 H 2.837052 0.000000 8 H 2.353846 1.756957 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.2488462 19.6999338 19.6483270 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0678141545 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.69D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000514 0.000756 0.001286 Rot= 1.000000 -0.000063 0.000000 0.000158 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8547167341 A.U. after 6 cycles NFock= 6 Conv=0.47D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000701268 0.001434332 0.001768081 2 6 0.000699311 -0.002191986 -0.001767714 3 6 0.000711899 0.002191985 -0.001762644 4 1 -0.000710794 -0.001434327 0.001764331 5 1 0.000000148 0.000000427 -0.000000851 6 1 -0.000000568 0.000001498 -0.000000583 7 1 0.000000435 -0.000000427 -0.000000664 8 1 0.000000838 -0.000001502 0.000000043 ------------------------------------------------------------------- Cartesian Forces: Max 0.002191986 RMS 0.001083739 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001884246 RMS 0.000554267 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 509 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.74D-06 DEPred=-3.75D-06 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 2.52D-02 DXNew= 5.0454D-01 7.5700D-02 Trust test= 9.98D-01 RLast= 2.52D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01156 0.05228 0.05299 0.05372 0.15954 Eigenvalues --- 0.16000 0.16000 0.16000 0.16110 0.16669 Eigenvalues --- 0.28286 0.34627 0.34636 0.34636 0.34636 Eigenvalues --- 0.34643 0.355831000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.15598794D-02 Quartic linear search produced a step of -0.00043. Iteration 1 RMS(Cart)= 0.00001271 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06309 0.00000 -0.00000 0.00000 0.00000 2.06309 R2 2.91130 -0.00000 0.00000 -0.00000 -0.00000 2.91130 R3 2.06194 0.00000 0.00000 0.00000 0.00000 2.06194 R4 2.06395 0.00000 -0.00000 0.00000 0.00000 2.06396 R5 2.06309 0.00000 -0.00000 0.00000 0.00000 2.06309 R6 2.06194 0.00000 0.00000 0.00000 0.00000 2.06195 R7 2.06395 0.00000 -0.00000 0.00000 0.00000 2.06396 A1 1.95038 -0.00000 0.00000 0.00003 0.00003 1.95041 A2 1.88350 -0.00061 -0.00000 -0.00000 -0.00000 1.88350 A3 1.85571 0.00064 0.00000 -0.00000 -0.00000 1.85571 A4 1.95556 -0.00034 -0.00000 -0.00001 -0.00001 1.95556 A5 1.94330 0.00034 0.00000 -0.00000 -0.00000 1.94330 A6 1.87039 0.00000 -0.00000 -0.00002 -0.00002 1.87037 A7 1.95039 -0.00000 0.00000 0.00003 0.00003 1.95042 A8 1.95557 -0.00034 -0.00000 -0.00001 -0.00001 1.95556 A9 1.94330 0.00034 0.00000 -0.00000 -0.00000 1.94330 A10 1.88349 -0.00061 -0.00000 -0.00000 -0.00000 1.88349 A11 1.85571 0.00064 0.00000 -0.00000 -0.00000 1.85571 A12 1.87039 0.00000 -0.00000 -0.00002 -0.00002 1.87037 D1 -1.85005 0.00188 -0.00000 0.00000 0.00000 -1.85005 D2 0.26629 0.00085 -0.00000 0.00002 0.00001 0.26630 D3 2.36079 0.00085 -0.00000 -0.00001 -0.00001 2.36077 D4 0.26629 0.00085 -0.00000 0.00002 0.00001 0.26630 D5 2.38263 -0.00019 -0.00000 0.00003 0.00003 2.38265 D6 -1.80606 -0.00018 -0.00000 0.00000 -0.00000 -1.80606 D7 2.36079 0.00085 -0.00000 -0.00001 -0.00001 2.36077 D8 -1.80606 -0.00018 -0.00000 0.00000 -0.00000 -1.80606 D9 0.28844 -0.00018 -0.00000 -0.00003 -0.00003 0.28841 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000036 0.001800 YES RMS Displacement 0.000013 0.001200 YES Predicted change in Energy=-5.647016D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0917 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5406 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0911 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0922 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0917 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0911 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0922 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.7488 -DE/DX = 0.0 ! ! A2 A(1,2,5) 107.9166 -DE/DX = -0.0006 ! ! A3 A(1,2,6) 106.3245 -DE/DX = 0.0006 ! ! A4 A(3,2,5) 112.0454 -DE/DX = -0.0003 ! ! A5 A(3,2,6) 111.3431 -DE/DX = 0.0003 ! ! A6 A(5,2,6) 107.1653 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.7489 -DE/DX = 0.0 ! ! A8 A(2,3,7) 112.0457 -DE/DX = -0.0003 ! ! A9 A(2,3,8) 111.3432 -DE/DX = 0.0003 ! ! A10 A(4,3,7) 107.9163 -DE/DX = -0.0006 ! ! A11 A(4,3,8) 106.3245 -DE/DX = 0.0006 ! ! A12 A(7,3,8) 107.1652 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -106.0002 -DE/DX = 0.0019 ! ! D2 D(1,2,3,7) 15.257 -DE/DX = 0.0008 ! ! D3 D(1,2,3,8) 135.263 -DE/DX = 0.0009 ! ! D4 D(5,2,3,4) 15.2572 -DE/DX = 0.0008 ! ! D5 D(5,2,3,7) 136.5144 -DE/DX = -0.0002 ! ! D6 D(5,2,3,8) -103.4796 -DE/DX = -0.0002 ! ! D7 D(6,2,3,4) 135.2631 -DE/DX = 0.0009 ! ! D8 D(6,2,3,7) -103.4797 -DE/DX = -0.0002 ! ! D9 D(6,2,3,8) 16.5263 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00079700 RMS(Int)= 0.00126423 Iteration 2 RMS(Cart)= 0.00000121 RMS(Int)= 0.00126423 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126423 Iteration 1 RMS(Cart)= 0.00046777 RMS(Int)= 0.00074226 Iteration 2 RMS(Cart)= 0.00027465 RMS(Int)= 0.00082733 Iteration 3 RMS(Cart)= 0.00016127 RMS(Int)= 0.00094201 Iteration 4 RMS(Cart)= 0.00009470 RMS(Int)= 0.00102444 Iteration 5 RMS(Cart)= 0.00005561 RMS(Int)= 0.00107679 Iteration 6 RMS(Cart)= 0.00003266 RMS(Int)= 0.00110868 Iteration 7 RMS(Cart)= 0.00001918 RMS(Int)= 0.00112777 Iteration 8 RMS(Cart)= 0.00001126 RMS(Int)= 0.00113910 Iteration 9 RMS(Cart)= 0.00000661 RMS(Int)= 0.00114579 Iteration 10 RMS(Cart)= 0.00000388 RMS(Int)= 0.00114974 Iteration 11 RMS(Cart)= 0.00000228 RMS(Int)= 0.00115206 Iteration 12 RMS(Cart)= 0.00000134 RMS(Int)= 0.00115342 Iteration 13 RMS(Cart)= 0.00000079 RMS(Int)= 0.00115422 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.607346 -0.802053 1.514365 2 6 0 -0.000630 0.003348 1.095890 3 6 0 1.429893 -0.003348 1.667718 4 1 0 1.580967 0.802052 2.389109 5 1 0 -0.514950 0.944955 1.294451 6 1 0 0.001667 -0.140610 0.013223 7 1 0 1.665624 -0.944952 2.166102 8 1 0 2.174536 0.140610 0.881793 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091740 0.000000 3 C 2.193579 1.540594 0.000000 4 H 2.850797 2.193580 1.091740 0.000000 5 H 1.763217 1.091134 2.195682 2.368875 0.000000 6 H 1.749809 1.092198 2.189983 3.004603 1.756954 7 H 2.368877 2.195685 1.091134 1.763214 3.014370 8 H 3.004602 2.189984 1.092198 1.749809 2.837357 6 7 8 6 H 0.000000 7 H 2.837360 0.000000 8 H 2.356876 1.756954 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.2477302 19.6942778 19.6539842 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0677309702 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.69D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000459 -0.000678 -0.001149 Rot= 1.000000 0.000057 -0.000000 -0.000142 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8547533711 A.U. after 6 cycles NFock= 6 Conv=0.29D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000579932 0.001241645 0.001526985 2 6 0.000587501 -0.001748026 -0.001454492 3 6 0.000576996 0.001748069 -0.001458641 4 1 -0.000632536 -0.001241678 0.001506029 5 1 0.000004329 0.000123844 -0.000153668 6 1 0.000009320 -0.000155998 0.000089529 7 1 0.000102758 -0.000123841 -0.000114250 8 1 -0.000068437 0.000155986 0.000058508 ------------------------------------------------------------------- Cartesian Forces: Max 0.001748069 RMS 0.000903582 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001582323 RMS 0.000470031 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 510 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01156 0.05245 0.05300 0.05356 0.15957 Eigenvalues --- 0.16000 0.16000 0.16000 0.16110 0.16669 Eigenvalues --- 0.28286 0.34627 0.34636 0.34636 0.34636 Eigenvalues --- 0.34643 0.355831000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.44878241D-06 EMin= 1.15606964D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00366394 RMS(Int)= 0.00001082 Iteration 2 RMS(Cart)= 0.00001024 RMS(Int)= 0.00000220 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000220 Iteration 1 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06309 -0.00001 0.00000 0.00002 0.00002 2.06311 R2 2.91130 -0.00003 0.00000 -0.00027 -0.00027 2.91103 R3 2.06194 0.00008 0.00000 -0.00001 -0.00001 2.06194 R4 2.06396 -0.00007 0.00000 0.00005 0.00005 2.06401 R5 2.06309 -0.00001 0.00000 0.00002 0.00002 2.06311 R6 2.06195 0.00008 0.00000 -0.00001 -0.00001 2.06194 R7 2.06396 -0.00007 0.00000 0.00005 0.00005 2.06401 A1 1.95039 -0.00004 0.00000 -0.00004 -0.00004 1.95035 A2 1.88065 -0.00049 0.00000 0.00330 0.00329 1.88394 A3 1.85865 0.00052 0.00000 -0.00325 -0.00325 1.85540 A4 1.95400 -0.00022 0.00000 0.00164 0.00163 1.95563 A5 1.94487 0.00024 0.00000 -0.00182 -0.00182 1.94305 A6 1.87038 -0.00001 0.00000 0.00009 0.00009 1.87047 A7 1.95040 -0.00004 0.00000 -0.00004 -0.00004 1.95035 A8 1.95400 -0.00022 0.00000 0.00164 0.00163 1.95564 A9 1.94487 0.00024 0.00000 -0.00182 -0.00182 1.94305 A10 1.88065 -0.00049 0.00000 0.00330 0.00329 1.88394 A11 1.85865 0.00052 0.00000 -0.00325 -0.00325 1.85540 A12 1.87038 -0.00001 0.00000 0.00009 0.00009 1.87047 D1 -1.84133 0.00158 0.00000 0.00000 0.00000 -1.84133 D2 0.27023 0.00077 0.00000 0.00538 0.00539 0.27561 D3 2.36473 0.00078 0.00000 0.00536 0.00536 2.37009 D4 0.27023 0.00077 0.00000 0.00538 0.00539 0.27561 D5 2.38178 -0.00003 0.00000 0.01077 0.01077 2.39255 D6 -1.80690 -0.00003 0.00000 0.01075 0.01075 -1.79615 D7 2.36473 0.00078 0.00000 0.00536 0.00536 2.37009 D8 -1.80690 -0.00003 0.00000 0.01075 0.01075 -1.79615 D9 0.28760 -0.00002 0.00000 0.01073 0.01073 0.29833 Item Value Threshold Converged? Maximum Force 0.000128 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.008071 0.001800 NO RMS Displacement 0.003664 0.001200 NO Predicted change in Energy=-3.733910D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.608528 -0.800821 1.515323 2 6 0 -0.001046 0.004167 1.097134 3 6 0 1.429336 -0.004167 1.668906 4 1 0 1.581163 0.800821 2.390617 5 1 0 -0.513991 0.947594 1.290524 6 1 0 0.002767 -0.144881 0.015133 7 1 0 1.667636 -0.947592 2.162596 8 1 0 2.172422 0.144881 0.882418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091753 0.000000 3 C 2.193430 1.540449 0.000000 4 H 2.850639 2.193431 1.091753 0.000000 5 H 1.765341 1.091131 2.196711 2.370953 0.000000 6 H 1.747715 1.092225 2.188576 3.004765 1.757032 7 H 2.370955 2.196714 1.091131 1.765338 3.018565 8 H 3.004764 2.188576 1.092225 1.747715 2.833322 6 7 8 6 H 0.000000 7 H 2.833325 0.000000 8 H 2.354474 1.757032 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.2424521 19.7041423 19.6509776 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0694949588 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.69D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000510 0.000758 0.001276 Rot= 1.000000 -0.000063 0.000000 0.000158 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8547570968 A.U. after 6 cycles NFock= 6 Conv=0.47D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000717466 0.001481314 0.001809620 2 6 0.000715301 -0.002263705 -0.001809324 3 6 0.000729000 0.002263703 -0.001803819 4 1 -0.000727688 -0.001481319 0.001805593 5 1 0.000000122 0.000000403 -0.000000861 6 1 -0.000000593 0.000001531 -0.000000582 7 1 0.000000474 -0.000000407 -0.000000676 8 1 0.000000850 -0.000001520 0.000000049 ------------------------------------------------------------------- Cartesian Forces: Max 0.002263705 RMS 0.001114058 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001934778 RMS 0.000569141 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 510 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.73D-06 DEPred=-3.73D-06 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 2.51D-02 DXNew= 5.0454D-01 7.5445D-02 Trust test= 9.98D-01 RLast= 2.51D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01159 0.05226 0.05300 0.05375 0.15954 Eigenvalues --- 0.16000 0.16000 0.16000 0.16111 0.16671 Eigenvalues --- 0.28285 0.34627 0.34636 0.34636 0.34636 Eigenvalues --- 0.34643 0.355841000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.15881284D-02 Quartic linear search produced a step of -0.00045. Iteration 1 RMS(Cart)= 0.00001298 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06311 0.00000 -0.00000 0.00000 0.00000 2.06311 R2 2.91103 -0.00000 0.00000 -0.00000 -0.00000 2.91102 R3 2.06194 0.00000 0.00000 0.00000 0.00000 2.06194 R4 2.06401 0.00000 -0.00000 0.00000 0.00000 2.06401 R5 2.06311 0.00000 -0.00000 0.00000 0.00000 2.06311 R6 2.06194 0.00000 0.00000 0.00000 0.00000 2.06194 R7 2.06401 0.00000 -0.00000 0.00000 0.00000 2.06401 A1 1.95035 -0.00000 0.00000 0.00003 0.00003 1.95038 A2 1.88394 -0.00063 -0.00000 -0.00000 -0.00000 1.88394 A3 1.85540 0.00065 0.00000 -0.00000 -0.00000 1.85540 A4 1.95563 -0.00035 -0.00000 -0.00001 -0.00001 1.95562 A5 1.94305 0.00035 0.00000 -0.00000 -0.00000 1.94305 A6 1.87047 0.00000 -0.00000 -0.00002 -0.00002 1.87045 A7 1.95035 -0.00000 0.00000 0.00003 0.00003 1.95038 A8 1.95564 -0.00035 -0.00000 -0.00001 -0.00001 1.95563 A9 1.94305 0.00035 0.00000 -0.00000 -0.00000 1.94305 A10 1.88394 -0.00063 -0.00000 -0.00000 -0.00000 1.88394 A11 1.85540 0.00065 0.00000 -0.00000 -0.00000 1.85540 A12 1.87047 0.00000 -0.00000 -0.00002 -0.00002 1.87045 D1 -1.84133 0.00193 -0.00000 0.00000 0.00000 -1.84132 D2 0.27561 0.00087 -0.00000 0.00002 0.00002 0.27563 D3 2.37009 0.00088 -0.00000 -0.00001 -0.00001 2.37008 D4 0.27561 0.00087 -0.00000 0.00002 0.00001 0.27563 D5 2.39255 -0.00019 -0.00000 0.00003 0.00003 2.39258 D6 -1.79615 -0.00019 -0.00000 0.00000 -0.00000 -1.79615 D7 2.37009 0.00088 -0.00000 -0.00001 -0.00002 2.37008 D8 -1.79615 -0.00019 -0.00000 0.00000 -0.00000 -1.79616 D9 0.29833 -0.00018 -0.00000 -0.00003 -0.00003 0.29830 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000037 0.001800 YES RMS Displacement 0.000013 0.001200 YES Predicted change in Energy=-5.798991D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0918 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5404 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0911 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0922 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0918 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0911 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0922 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.7468 -DE/DX = 0.0 ! ! A2 A(1,2,5) 107.9421 -DE/DX = -0.0006 ! ! A3 A(1,2,6) 106.3069 -DE/DX = 0.0007 ! ! A4 A(3,2,5) 112.0494 -DE/DX = -0.0003 ! ! A5 A(3,2,6) 111.3287 -DE/DX = 0.0003 ! ! A6 A(5,2,6) 107.1702 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.7469 -DE/DX = 0.0 ! ! A8 A(2,3,7) 112.0497 -DE/DX = -0.0003 ! ! A9 A(2,3,8) 111.3287 -DE/DX = 0.0003 ! ! A10 A(4,3,7) 107.9417 -DE/DX = -0.0006 ! ! A11 A(4,3,8) 106.3068 -DE/DX = 0.0007 ! ! A12 A(7,3,8) 107.1701 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -105.5002 -DE/DX = 0.0019 ! ! D2 D(1,2,3,7) 15.7914 -DE/DX = 0.0009 ! ! D3 D(1,2,3,8) 135.7963 -DE/DX = 0.0009 ! ! D4 D(5,2,3,4) 15.7915 -DE/DX = 0.0009 ! ! D5 D(5,2,3,7) 137.0831 -DE/DX = -0.0002 ! ! D6 D(5,2,3,8) -102.912 -DE/DX = -0.0002 ! ! D7 D(6,2,3,4) 135.7964 -DE/DX = 0.0009 ! ! D8 D(6,2,3,7) -102.912 -DE/DX = -0.0002 ! ! D9 D(6,2,3,8) 17.0929 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00079627 RMS(Int)= 0.00126424 Iteration 2 RMS(Cart)= 0.00000121 RMS(Int)= 0.00126424 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126424 Iteration 1 RMS(Cart)= 0.00046735 RMS(Int)= 0.00074228 Iteration 2 RMS(Cart)= 0.00027441 RMS(Int)= 0.00082736 Iteration 3 RMS(Cart)= 0.00016114 RMS(Int)= 0.00094205 Iteration 4 RMS(Cart)= 0.00009463 RMS(Int)= 0.00102448 Iteration 5 RMS(Cart)= 0.00005557 RMS(Int)= 0.00107684 Iteration 6 RMS(Cart)= 0.00003263 RMS(Int)= 0.00110873 Iteration 7 RMS(Cart)= 0.00001917 RMS(Int)= 0.00112783 Iteration 8 RMS(Cart)= 0.00001126 RMS(Int)= 0.00113916 Iteration 9 RMS(Cart)= 0.00000661 RMS(Int)= 0.00114585 Iteration 10 RMS(Cart)= 0.00000388 RMS(Int)= 0.00114980 Iteration 11 RMS(Cart)= 0.00000228 RMS(Int)= 0.00115212 Iteration 12 RMS(Cart)= 0.00000134 RMS(Int)= 0.00115348 Iteration 13 RMS(Cart)= 0.00000079 RMS(Int)= 0.00115429 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.608681 -0.799261 1.517781 2 6 0 -0.000612 0.003431 1.096042 3 6 0 1.429774 -0.003431 1.667816 4 1 0 1.579579 0.799261 2.392504 5 1 0 -0.513157 0.946903 1.290273 6 1 0 0.001652 -0.145478 0.014017 7 1 0 1.667206 -0.946900 2.161839 8 1 0 2.173999 0.145478 0.882379 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091754 0.000000 3 C 2.193435 1.540447 0.000000 4 H 2.847612 2.193436 1.091754 0.000000 5 H 1.763512 1.091131 2.195599 2.369864 0.000000 6 H 1.749641 1.092226 2.189694 3.006590 1.757029 7 H 2.369866 2.195602 1.091131 1.763508 3.016637 8 H 3.006588 2.189695 1.092225 1.749641 2.833632 6 7 8 6 H 0.000000 7 H 2.833635 0.000000 8 H 2.357498 1.757028 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.2413067 19.6984670 19.6566484 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0694080481 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.69D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000458 -0.000682 -0.001145 Rot= 1.000000 0.000057 -0.000000 -0.000142 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8547948017 A.U. after 6 cycles NFock= 6 Conv=0.29D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000596058 0.001287487 0.001569279 2 6 0.000604361 -0.001816574 -0.001497115 3 6 0.000594167 0.001816616 -0.001501147 4 1 -0.000650002 -0.001287531 0.001547785 5 1 0.000004222 0.000123082 -0.000153986 6 1 0.000009145 -0.000155513 0.000090381 7 1 0.000103067 -0.000123084 -0.000114430 8 1 -0.000068902 0.000155517 0.000059234 ------------------------------------------------------------------- Cartesian Forces: Max 0.001816616 RMS 0.000933344 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001632708 RMS 0.000484729 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 511 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01159 0.05244 0.05301 0.05358 0.15957 Eigenvalues --- 0.16000 0.16000 0.16000 0.16111 0.16671 Eigenvalues --- 0.28285 0.34627 0.34636 0.34636 0.34636 Eigenvalues --- 0.34643 0.355841000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.41790759D-06 EMin= 1.15890107D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00365063 RMS(Int)= 0.00001074 Iteration 2 RMS(Cart)= 0.00001017 RMS(Int)= 0.00000218 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000218 Iteration 1 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06312 -0.00001 0.00000 0.00002 0.00002 2.06314 R2 2.91102 -0.00003 0.00000 -0.00028 -0.00028 2.91074 R3 2.06194 0.00008 0.00000 -0.00000 -0.00000 2.06193 R4 2.06401 -0.00007 0.00000 0.00005 0.00005 2.06406 R5 2.06312 -0.00001 0.00000 0.00002 0.00002 2.06314 R6 2.06194 0.00008 0.00000 -0.00000 -0.00000 2.06193 R7 2.06401 -0.00007 0.00000 0.00005 0.00005 2.06406 A1 1.95036 -0.00004 0.00000 -0.00004 -0.00004 1.95031 A2 1.88110 -0.00050 0.00000 0.00329 0.00328 1.88438 A3 1.85835 0.00054 0.00000 -0.00323 -0.00324 1.85511 A4 1.95407 -0.00022 0.00000 0.00163 0.00163 1.95569 A5 1.94462 0.00025 0.00000 -0.00181 -0.00181 1.94280 A6 1.87047 -0.00001 0.00000 0.00009 0.00009 1.87056 A7 1.95036 -0.00004 0.00000 -0.00004 -0.00004 1.95032 A8 1.95407 -0.00022 0.00000 0.00163 0.00163 1.95570 A9 1.94462 0.00025 0.00000 -0.00181 -0.00181 1.94280 A10 1.88109 -0.00050 0.00000 0.00329 0.00328 1.88437 A11 1.85835 0.00054 0.00000 -0.00323 -0.00324 1.85511 A12 1.87047 -0.00001 0.00000 0.00009 0.00009 1.87056 D1 -1.83260 0.00163 0.00000 0.00000 0.00000 -1.83260 D2 0.27955 0.00080 0.00000 0.00537 0.00537 0.28492 D3 2.37404 0.00080 0.00000 0.00535 0.00534 2.37938 D4 0.27955 0.00080 0.00000 0.00537 0.00537 0.28492 D5 2.39171 -0.00004 0.00000 0.01073 0.01073 2.40244 D6 -1.79699 -0.00003 0.00000 0.01071 0.01071 -1.78628 D7 2.37404 0.00080 0.00000 0.00535 0.00534 2.37938 D8 -1.79699 -0.00003 0.00000 0.01071 0.01071 -1.78628 D9 0.29749 -0.00002 0.00000 0.01069 0.01069 0.30818 Item Value Threshold Converged? Maximum Force 0.000128 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.008029 0.001800 NO RMS Displacement 0.003650 0.001200 NO Predicted change in Energy=-3.718712D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.609855 -0.798028 1.518732 2 6 0 -0.001022 0.004252 1.097278 3 6 0 1.429220 -0.004252 1.668994 4 1 0 1.579775 0.798027 2.394002 5 1 0 -0.512186 0.949516 1.286353 6 1 0 0.002740 -0.149726 0.015940 7 1 0 1.669204 -0.949513 2.158330 8 1 0 2.171886 0.149726 0.883022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091766 0.000000 3 C 2.193282 1.540300 0.000000 4 H 2.847449 2.193283 1.091766 0.000000 5 H 1.765629 1.091128 2.196621 2.371947 0.000000 6 H 1.747555 1.092252 2.188286 3.006735 1.757109 7 H 2.371950 2.196624 1.091129 1.765626 3.020781 8 H 3.006733 2.188286 1.092252 1.747555 2.829590 6 7 8 6 H 0.000000 7 H 2.829593 0.000000 8 H 2.355142 1.757108 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.2359003 19.7084125 19.6537296 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0712152558 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.70D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000506 0.000760 0.001267 Rot= 1.000000 -0.000063 0.000000 0.000159 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8547985121 A.U. after 6 cycles NFock= 6 Conv=0.47D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000732923 0.001527474 0.001849317 2 6 0.000730548 -0.002334167 -0.001849093 3 6 0.000745372 0.002334164 -0.001843148 4 1 -0.000743849 -0.001527490 0.001845010 5 1 0.000000096 0.000000377 -0.000000870 6 1 -0.000000618 0.000001565 -0.000000581 7 1 0.000000512 -0.000000388 -0.000000689 8 1 0.000000861 -0.000001535 0.000000054 ------------------------------------------------------------------- Cartesian Forces: Max 0.002334167 RMS 0.001143518 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001983701 RMS 0.000583543 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 511 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.71D-06 DEPred=-3.72D-06 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 2.51D-02 DXNew= 5.0454D-01 7.5185D-02 Trust test= 9.98D-01 RLast= 2.51D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01162 0.05225 0.05302 0.05377 0.15953 Eigenvalues --- 0.16000 0.16000 0.16000 0.16112 0.16672 Eigenvalues --- 0.28284 0.34626 0.34636 0.34636 0.34636 Eigenvalues --- 0.34643 0.355851000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.16170460D-02 Quartic linear search produced a step of -0.00047. Iteration 1 RMS(Cart)= 0.00001325 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06314 0.00000 -0.00000 0.00000 0.00000 2.06314 R2 2.91074 -0.00000 0.00000 -0.00000 -0.00000 2.91074 R3 2.06193 0.00000 0.00000 0.00000 0.00000 2.06193 R4 2.06406 0.00000 -0.00000 0.00000 0.00000 2.06406 R5 2.06314 0.00000 -0.00000 0.00000 0.00000 2.06314 R6 2.06193 0.00000 0.00000 0.00000 0.00000 2.06193 R7 2.06406 0.00000 -0.00000 0.00000 0.00000 2.06406 A1 1.95031 -0.00000 0.00000 0.00003 0.00003 1.95034 A2 1.88438 -0.00065 -0.00000 -0.00000 -0.00000 1.88438 A3 1.85511 0.00067 0.00000 -0.00000 -0.00000 1.85511 A4 1.95569 -0.00035 -0.00000 -0.00001 -0.00001 1.95569 A5 1.94280 0.00036 0.00000 -0.00000 -0.00000 1.94280 A6 1.87056 0.00000 -0.00000 -0.00002 -0.00002 1.87054 A7 1.95032 -0.00000 0.00000 0.00003 0.00003 1.95035 A8 1.95570 -0.00035 -0.00000 -0.00001 -0.00001 1.95569 A9 1.94280 0.00036 0.00000 -0.00000 -0.00000 1.94280 A10 1.88437 -0.00065 -0.00000 -0.00000 -0.00000 1.88437 A11 1.85511 0.00067 0.00000 -0.00000 -0.00000 1.85511 A12 1.87056 0.00000 -0.00000 -0.00002 -0.00002 1.87054 D1 -1.83260 0.00198 -0.00000 0.00000 0.00000 -1.83260 D2 0.28492 0.00089 -0.00000 0.00002 0.00002 0.28493 D3 2.37938 0.00090 -0.00000 -0.00001 -0.00002 2.37937 D4 0.28492 0.00089 -0.00000 0.00002 0.00002 0.28494 D5 2.40244 -0.00020 -0.00001 0.00003 0.00003 2.40247 D6 -1.78628 -0.00019 -0.00001 0.00000 -0.00000 -1.78628 D7 2.37938 0.00090 -0.00000 -0.00001 -0.00002 2.37937 D8 -1.78628 -0.00019 -0.00001 0.00000 -0.00000 -1.78629 D9 0.30818 -0.00018 -0.00001 -0.00003 -0.00003 0.30815 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000038 0.001800 YES RMS Displacement 0.000013 0.001200 YES Predicted change in Energy=-5.946170D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0918 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5403 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0911 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0923 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0918 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0911 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0923 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.7448 -DE/DX = 0.0 ! ! A2 A(1,2,5) 107.967 -DE/DX = -0.0006 ! ! A3 A(1,2,6) 106.29 -DE/DX = 0.0007 ! ! A4 A(3,2,5) 112.053 -DE/DX = -0.0004 ! ! A5 A(3,2,6) 111.3145 -DE/DX = 0.0004 ! ! A6 A(5,2,6) 107.1751 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.7449 -DE/DX = 0.0 ! ! A8 A(2,3,7) 112.0532 -DE/DX = -0.0004 ! ! A9 A(2,3,8) 111.3145 -DE/DX = 0.0004 ! ! A10 A(4,3,7) 107.9667 -DE/DX = -0.0006 ! ! A11 A(4,3,8) 106.29 -DE/DX = 0.0007 ! ! A12 A(7,3,8) 107.1751 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -105.0002 -DE/DX = 0.002 ! ! D2 D(1,2,3,7) 16.3247 -DE/DX = 0.0009 ! ! D3 D(1,2,3,8) 136.3285 -DE/DX = 0.0009 ! ! D4 D(5,2,3,4) 16.3248 -DE/DX = 0.0009 ! ! D5 D(5,2,3,7) 137.6497 -DE/DX = -0.0002 ! ! D6 D(5,2,3,8) -102.3465 -DE/DX = -0.0002 ! ! D7 D(6,2,3,4) 136.3286 -DE/DX = 0.0009 ! ! D8 D(6,2,3,7) -102.3465 -DE/DX = -0.0002 ! ! D9 D(6,2,3,8) 17.6573 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00079553 RMS(Int)= 0.00126426 Iteration 2 RMS(Cart)= 0.00000122 RMS(Int)= 0.00126426 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126426 Iteration 1 RMS(Cart)= 0.00046693 RMS(Int)= 0.00074231 Iteration 2 RMS(Cart)= 0.00027417 RMS(Int)= 0.00082740 Iteration 3 RMS(Cart)= 0.00016100 RMS(Int)= 0.00094209 Iteration 4 RMS(Cart)= 0.00009455 RMS(Int)= 0.00102453 Iteration 5 RMS(Cart)= 0.00005553 RMS(Int)= 0.00107689 Iteration 6 RMS(Cart)= 0.00003261 RMS(Int)= 0.00110879 Iteration 7 RMS(Cart)= 0.00001915 RMS(Int)= 0.00112789 Iteration 8 RMS(Cart)= 0.00001125 RMS(Int)= 0.00113922 Iteration 9 RMS(Cart)= 0.00000661 RMS(Int)= 0.00114592 Iteration 10 RMS(Cart)= 0.00000388 RMS(Int)= 0.00114986 Iteration 11 RMS(Cart)= 0.00000228 RMS(Int)= 0.00115218 Iteration 12 RMS(Cart)= 0.00000134 RMS(Int)= 0.00115355 Iteration 13 RMS(Cart)= 0.00000079 RMS(Int)= 0.00115435 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.610003 -0.796459 1.521184 2 6 0 -0.000590 0.003511 1.096190 3 6 0 1.429656 -0.003511 1.667909 4 1 0 1.578192 0.796458 2.395880 5 1 0 -0.511360 0.948821 1.286101 6 1 0 0.001629 -0.150327 0.014828 7 1 0 1.668780 -0.948818 2.157578 8 1 0 2.173457 0.150327 0.882982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091768 0.000000 3 C 2.193286 1.540297 0.000000 4 H 2.844411 2.193288 1.091768 0.000000 5 H 1.763801 1.091129 2.195508 2.370876 0.000000 6 H 1.749483 1.092253 2.189405 3.008548 1.757105 7 H 2.370878 2.195512 1.091129 1.763798 3.018860 8 H 3.008547 2.189405 1.092253 1.749483 2.829901 6 7 8 6 H 0.000000 7 H 2.829904 0.000000 8 H 2.358160 1.757104 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.2347263 19.7027182 19.6594135 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0711247089 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.70D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000456 -0.000685 -0.001141 Rot= 1.000000 0.000057 -0.000000 -0.000143 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8548372510 A.U. after 6 cycles NFock= 6 Conv=0.29D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000611452 0.001332503 0.001609733 2 6 0.000620473 -0.001883887 -0.001537911 3 6 0.000610620 0.001883928 -0.001541814 4 1 -0.000666731 -0.001332559 0.001587704 5 1 0.000004111 0.000122322 -0.000154295 6 1 0.000008968 -0.000155019 0.000091228 7 1 0.000103373 -0.000122329 -0.000114602 8 1 -0.000069363 0.000155041 0.000059957 ------------------------------------------------------------------- Cartesian Forces: Max 0.001883928 RMS 0.000962258 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001681485 RMS 0.000498966 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 512 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01162 0.05242 0.05302 0.05361 0.15957 Eigenvalues --- 0.16000 0.16000 0.16000 0.16112 0.16672 Eigenvalues --- 0.28284 0.34626 0.34636 0.34636 0.34636 Eigenvalues --- 0.34643 0.355851000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.38635692D-06 EMin= 1.16179935D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00363708 RMS(Int)= 0.00001066 Iteration 2 RMS(Cart)= 0.00001010 RMS(Int)= 0.00000217 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000217 Iteration 1 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06314 -0.00001 0.00000 0.00002 0.00002 2.06317 R2 2.91074 -0.00003 0.00000 -0.00029 -0.00029 2.91045 R3 2.06193 0.00008 0.00000 -0.00000 -0.00000 2.06193 R4 2.06406 -0.00007 0.00000 0.00005 0.00005 2.06411 R5 2.06314 -0.00001 0.00000 0.00002 0.00002 2.06317 R6 2.06193 0.00008 0.00000 -0.00000 -0.00000 2.06193 R7 2.06406 -0.00007 0.00000 0.00005 0.00005 2.06411 A1 1.95032 -0.00004 0.00000 -0.00004 -0.00005 1.95028 A2 1.88153 -0.00052 0.00000 0.00328 0.00327 1.88480 A3 1.85805 0.00056 0.00000 -0.00322 -0.00322 1.85483 A4 1.95413 -0.00023 0.00000 0.00162 0.00162 1.95575 A5 1.94437 0.00025 0.00000 -0.00181 -0.00181 1.94256 A6 1.87055 -0.00001 0.00000 0.00009 0.00009 1.87065 A7 1.95032 -0.00004 0.00000 -0.00004 -0.00005 1.95028 A8 1.95413 -0.00023 0.00000 0.00162 0.00162 1.95575 A9 1.94437 0.00025 0.00000 -0.00181 -0.00181 1.94256 A10 1.88153 -0.00052 0.00000 0.00328 0.00327 1.88480 A11 1.85805 0.00056 0.00000 -0.00322 -0.00322 1.85483 A12 1.87055 -0.00001 0.00000 0.00009 0.00009 1.87065 D1 -1.82387 0.00168 0.00000 0.00000 0.00000 -1.82387 D2 0.28886 0.00082 0.00000 0.00535 0.00535 0.29421 D3 2.38333 0.00083 0.00000 0.00533 0.00533 2.38865 D4 0.28886 0.00082 0.00000 0.00535 0.00535 0.29421 D5 2.40160 -0.00004 0.00000 0.01069 0.01070 2.41229 D6 -1.78712 -0.00004 0.00000 0.01067 0.01067 -1.77645 D7 2.38333 0.00083 0.00000 0.00533 0.00533 2.38865 D8 -1.78712 -0.00004 0.00000 0.01067 0.01067 -1.77645 D9 0.30734 -0.00003 0.00000 0.01065 0.01065 0.31799 Item Value Threshold Converged? Maximum Force 0.000129 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.007986 0.001800 NO RMS Displacement 0.003637 0.001200 NO Predicted change in Energy=-3.703168D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.611171 -0.795222 1.522128 2 6 0 -0.000995 0.004335 1.097418 3 6 0 1.429104 -0.004334 1.669077 4 1 0 1.578387 0.795222 2.397369 5 1 0 -0.510377 0.951407 1.282188 6 1 0 0.002704 -0.154553 0.016763 7 1 0 1.670765 -0.951405 2.154066 8 1 0 2.171344 0.154553 0.883643 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091780 0.000000 3 C 2.193130 1.540146 0.000000 4 H 2.844244 2.193131 1.091780 0.000000 5 H 1.765912 1.091127 2.196522 2.372964 0.000000 6 H 1.747405 1.092279 2.187995 3.008676 1.757186 7 H 2.372966 2.196525 1.091127 1.765909 3.022953 8 H 3.008675 2.187995 1.092279 1.747405 2.825853 6 7 8 6 H 0.000000 7 H 2.825856 0.000000 8 H 2.355849 1.757185 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.2291966 19.7127402 19.6565801 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0729733176 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.70D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000503 0.000762 0.001258 Rot= 1.000000 -0.000064 0.000000 0.000159 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8548409457 A.U. after 6 cycles NFock= 6 Conv=0.47D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000747632 0.001572763 0.001887154 2 6 0.000745046 -0.002403299 -0.001887004 3 6 0.000761006 0.002403295 -0.001880614 4 1 -0.000759269 -0.001572791 0.001882565 5 1 0.000000070 0.000000352 -0.000000877 6 1 -0.000000642 0.000001598 -0.000000580 7 1 0.000000551 -0.000000368 -0.000000702 8 1 0.000000871 -0.000001549 0.000000058 ------------------------------------------------------------------- Cartesian Forces: Max 0.002403299 RMS 0.001172097 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002030984 RMS 0.000597464 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 512 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.69D-06 DEPred=-3.70D-06 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 2.50D-02 DXNew= 5.0454D-01 7.4920D-02 Trust test= 9.98D-01 RLast= 2.50D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01165 0.05224 0.05303 0.05380 0.15953 Eigenvalues --- 0.16000 0.16000 0.16000 0.16113 0.16674 Eigenvalues --- 0.28283 0.34626 0.34636 0.34636 0.34636 Eigenvalues --- 0.34643 0.355871000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.16466148D-02 Quartic linear search produced a step of -0.00049. Iteration 1 RMS(Cart)= 0.00001351 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06317 0.00000 -0.00000 0.00000 0.00000 2.06317 R2 2.91045 -0.00000 0.00000 -0.00000 -0.00000 2.91045 R3 2.06193 0.00000 0.00000 0.00000 0.00000 2.06193 R4 2.06411 0.00000 -0.00000 0.00000 0.00000 2.06411 R5 2.06317 0.00000 -0.00000 0.00000 0.00000 2.06317 R6 2.06193 0.00000 0.00000 0.00000 0.00000 2.06193 R7 2.06411 0.00000 -0.00000 0.00000 0.00000 2.06411 A1 1.95028 -0.00000 0.00000 0.00003 0.00003 1.95031 A2 1.88480 -0.00066 -0.00000 -0.00000 -0.00000 1.88480 A3 1.85483 0.00069 0.00000 -0.00000 -0.00000 1.85483 A4 1.95575 -0.00036 -0.00000 -0.00001 -0.00001 1.95574 A5 1.94256 0.00037 0.00000 -0.00000 -0.00000 1.94256 A6 1.87065 0.00000 -0.00000 -0.00002 -0.00002 1.87063 A7 1.95028 -0.00000 0.00000 0.00003 0.00003 1.95031 A8 1.95575 -0.00036 -0.00000 -0.00001 -0.00001 1.95575 A9 1.94256 0.00037 0.00000 -0.00000 -0.00000 1.94256 A10 1.88480 -0.00066 -0.00000 -0.00000 -0.00000 1.88480 A11 1.85483 0.00069 0.00000 -0.00000 -0.00000 1.85483 A12 1.87065 0.00000 -0.00000 -0.00002 -0.00002 1.87063 D1 -1.82387 0.00203 -0.00000 0.00000 0.00000 -1.82387 D2 0.29421 0.00091 -0.00000 0.00002 0.00002 0.29422 D3 2.38865 0.00092 -0.00000 -0.00001 -0.00002 2.38864 D4 0.29421 0.00091 -0.00000 0.00002 0.00002 0.29423 D5 2.41229 -0.00020 -0.00001 0.00003 0.00003 2.41232 D6 -1.77645 -0.00020 -0.00001 0.00000 -0.00000 -1.77645 D7 2.38865 0.00092 -0.00000 -0.00001 -0.00002 2.38864 D8 -1.77645 -0.00020 -0.00001 0.00000 -0.00000 -1.77645 D9 0.31799 -0.00019 -0.00001 -0.00003 -0.00003 0.31796 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000038 0.001800 YES RMS Displacement 0.000013 0.001200 YES Predicted change in Energy=-6.088445D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0918 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5401 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0911 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0923 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0918 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0911 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0923 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.7426 -DE/DX = 0.0 ! ! A2 A(1,2,5) 107.9914 -DE/DX = -0.0007 ! ! A3 A(1,2,6) 106.2739 -DE/DX = 0.0007 ! ! A4 A(3,2,5) 112.0561 -DE/DX = -0.0004 ! ! A5 A(3,2,6) 111.3004 -DE/DX = 0.0004 ! ! A6 A(5,2,6) 107.1802 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.7427 -DE/DX = 0.0 ! ! A8 A(2,3,7) 112.0564 -DE/DX = -0.0004 ! ! A9 A(2,3,8) 111.3005 -DE/DX = 0.0004 ! ! A10 A(4,3,7) 107.9911 -DE/DX = -0.0007 ! ! A11 A(4,3,8) 106.2739 -DE/DX = 0.0007 ! ! A12 A(7,3,8) 107.1801 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -104.5002 -DE/DX = 0.002 ! ! D2 D(1,2,3,7) 16.8569 -DE/DX = 0.0009 ! ! D3 D(1,2,3,8) 136.8596 -DE/DX = 0.0009 ! ! D4 D(5,2,3,4) 16.8571 -DE/DX = 0.0009 ! ! D5 D(5,2,3,7) 138.2142 -DE/DX = -0.0002 ! ! D6 D(5,2,3,8) -101.7831 -DE/DX = -0.0002 ! ! D7 D(6,2,3,4) 136.8597 -DE/DX = 0.0009 ! ! D8 D(6,2,3,7) -101.7832 -DE/DX = -0.0002 ! ! D9 D(6,2,3,8) 18.2195 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00079480 RMS(Int)= 0.00126428 Iteration 2 RMS(Cart)= 0.00000122 RMS(Int)= 0.00126427 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126427 Iteration 1 RMS(Cart)= 0.00046651 RMS(Int)= 0.00074234 Iteration 2 RMS(Cart)= 0.00027393 RMS(Int)= 0.00082743 Iteration 3 RMS(Cart)= 0.00016086 RMS(Int)= 0.00094212 Iteration 4 RMS(Cart)= 0.00009447 RMS(Int)= 0.00102457 Iteration 5 RMS(Cart)= 0.00005548 RMS(Int)= 0.00107694 Iteration 6 RMS(Cart)= 0.00003258 RMS(Int)= 0.00110885 Iteration 7 RMS(Cart)= 0.00001914 RMS(Int)= 0.00112795 Iteration 8 RMS(Cart)= 0.00001124 RMS(Int)= 0.00113928 Iteration 9 RMS(Cart)= 0.00000660 RMS(Int)= 0.00114598 Iteration 10 RMS(Cart)= 0.00000388 RMS(Int)= 0.00114993 Iteration 11 RMS(Cart)= 0.00000228 RMS(Int)= 0.00115225 Iteration 12 RMS(Cart)= 0.00000134 RMS(Int)= 0.00115362 Iteration 13 RMS(Cart)= 0.00000079 RMS(Int)= 0.00115442 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.611314 -0.793645 1.524574 2 6 0 -0.000565 0.003590 1.096334 3 6 0 1.429539 -0.003589 1.667995 4 1 0 1.576805 0.793644 2.399240 5 1 0 -0.509559 0.950709 1.281935 6 1 0 0.001598 -0.155157 0.015654 7 1 0 1.670346 -0.950706 2.153319 8 1 0 2.172911 0.155157 0.883602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091781 0.000000 3 C 2.193134 1.540144 0.000000 4 H 2.841195 2.193135 1.091781 0.000000 5 H 1.764085 1.091127 2.195411 2.371909 0.000000 6 H 1.749333 1.092280 2.189114 3.010479 1.757183 7 H 2.371911 2.195414 1.091127 1.764082 3.021039 8 H 3.010478 2.189114 1.092280 1.749333 2.826166 6 7 8 6 H 0.000000 7 H 2.826169 0.000000 8 H 2.358861 1.757181 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.2279951 19.7070274 19.6622769 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0728792306 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.70D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000455 -0.000689 -0.001137 Rot= 1.000000 0.000058 -0.000000 -0.000144 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8548806841 A.U. after 6 cycles NFock= 6 Conv=0.29D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000626107 0.001376644 0.001648329 2 6 0.000635830 -0.001949891 -0.001576862 3 6 0.000626347 0.001949931 -0.001580626 4 1 -0.000682713 -0.001376713 0.001625770 5 1 0.000003996 0.000121564 -0.000154593 6 1 0.000008787 -0.000154516 0.000092070 7 1 0.000103677 -0.000121577 -0.000114767 8 1 -0.000069818 0.000154558 0.000060678 ------------------------------------------------------------------- Cartesian Forces: Max 0.001949931 RMS 0.000990302 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001728622 RMS 0.000512732 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 513 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01165 0.05241 0.05303 0.05363 0.15956 Eigenvalues --- 0.16000 0.16000 0.16000 0.16113 0.16674 Eigenvalues --- 0.28283 0.34626 0.34636 0.34636 0.34636 Eigenvalues --- 0.34643 0.355871000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.35417132D-06 EMin= 1.16476274D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00362328 RMS(Int)= 0.00001057 Iteration 2 RMS(Cart)= 0.00001002 RMS(Int)= 0.00000215 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000215 Iteration 1 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06317 -0.00001 0.00000 0.00002 0.00002 2.06319 R2 2.91045 -0.00003 0.00000 -0.00029 -0.00029 2.91016 R3 2.06193 0.00008 0.00000 -0.00000 -0.00000 2.06193 R4 2.06411 -0.00007 0.00000 0.00005 0.00005 2.06416 R5 2.06317 -0.00001 0.00000 0.00002 0.00002 2.06319 R6 2.06193 0.00008 0.00000 -0.00000 -0.00000 2.06193 R7 2.06411 -0.00007 0.00000 0.00005 0.00005 2.06416 A1 1.95028 -0.00004 0.00000 -0.00004 -0.00005 1.95024 A2 1.88196 -0.00054 0.00000 0.00327 0.00326 1.88522 A3 1.85777 0.00058 0.00000 -0.00321 -0.00321 1.85456 A4 1.95418 -0.00024 0.00000 0.00161 0.00161 1.95580 A5 1.94412 0.00026 0.00000 -0.00181 -0.00181 1.94232 A6 1.87064 -0.00001 0.00000 0.00009 0.00010 1.87074 A7 1.95029 -0.00004 0.00000 -0.00004 -0.00005 1.95024 A8 1.95419 -0.00024 0.00000 0.00161 0.00161 1.95580 A9 1.94412 0.00026 0.00000 -0.00181 -0.00181 1.94232 A10 1.88195 -0.00054 0.00000 0.00327 0.00326 1.88522 A11 1.85778 0.00058 0.00000 -0.00321 -0.00321 1.85456 A12 1.87064 -0.00001 0.00000 0.00009 0.00009 1.87073 D1 -1.81515 0.00173 0.00000 0.00000 0.00000 -1.81515 D2 0.29815 0.00084 0.00000 0.00533 0.00533 0.30348 D3 2.39260 0.00085 0.00000 0.00531 0.00531 2.39790 D4 0.29815 0.00084 0.00000 0.00533 0.00533 0.30348 D5 2.41145 -0.00005 0.00000 0.01066 0.01066 2.42211 D6 -1.77729 -0.00004 0.00000 0.01063 0.01063 -1.76666 D7 2.39260 0.00085 0.00000 0.00531 0.00531 2.39790 D8 -1.77729 -0.00004 0.00000 0.01063 0.01063 -1.76666 D9 0.31716 -0.00003 0.00000 0.01061 0.01061 0.32776 Item Value Threshold Converged? Maximum Force 0.000129 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.007943 0.001800 NO RMS Displacement 0.003623 0.001200 NO Predicted change in Energy=-3.687298D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.612475 -0.792406 1.525510 2 6 0 -0.000964 0.004415 1.097553 3 6 0 1.428988 -0.004414 1.669154 4 1 0 1.577000 0.792405 2.400718 5 1 0 -0.508565 0.953269 1.278030 6 1 0 0.002660 -0.159360 0.017601 7 1 0 1.672318 -0.953267 2.149805 8 1 0 2.170799 0.159360 0.884280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091794 0.000000 3 C 2.192974 1.539990 0.000000 4 H 2.841024 2.192975 1.091794 0.000000 5 H 1.766189 1.091126 2.196417 2.374002 0.000000 6 H 1.747263 1.092306 2.187704 3.010591 1.757264 7 H 2.374004 2.196420 1.091126 1.766186 3.025082 8 H 3.010589 2.187704 1.092306 1.747263 2.822113 6 7 8 6 H 0.000000 7 H 2.822116 0.000000 8 H 2.356596 1.757263 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.2223472 19.7171211 19.6595266 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0747673985 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.70D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000499 0.000764 0.001248 Rot= 1.000000 -0.000064 0.000000 0.000159 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8548843628 A.U. after 6 cycles NFock= 6 Conv=0.46D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000761589 0.001617134 0.001923115 2 6 0.000758790 -0.002471027 -0.001923041 3 6 0.000775893 0.002471022 -0.001916204 4 1 -0.000773941 -0.001617176 0.001918244 5 1 0.000000044 0.000000326 -0.000000881 6 1 -0.000000666 0.000001630 -0.000000579 7 1 0.000000589 -0.000000349 -0.000000717 8 1 0.000000880 -0.000001560 0.000000063 ------------------------------------------------------------------- Cartesian Forces: Max 0.002471027 RMS 0.001199775 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002076597 RMS 0.000610894 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 513 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.68D-06 DEPred=-3.69D-06 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 2.49D-02 DXNew= 5.0454D-01 7.4650D-02 Trust test= 9.98D-01 RLast= 2.49D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01168 0.05223 0.05304 0.05382 0.15953 Eigenvalues --- 0.16000 0.16000 0.16000 0.16114 0.16676 Eigenvalues --- 0.28282 0.34626 0.34636 0.34636 0.34636 Eigenvalues --- 0.34643 0.355881000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.16768168D-02 Quartic linear search produced a step of -0.00050. Iteration 1 RMS(Cart)= 0.00001375 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06319 0.00000 -0.00000 0.00000 0.00000 2.06319 R2 2.91016 -0.00000 0.00000 -0.00000 -0.00000 2.91016 R3 2.06193 0.00000 0.00000 0.00000 0.00000 2.06193 R4 2.06416 0.00000 -0.00000 0.00000 0.00000 2.06416 R5 2.06319 0.00000 -0.00000 0.00000 0.00000 2.06319 R6 2.06193 0.00000 0.00000 0.00000 0.00000 2.06193 R7 2.06416 0.00000 -0.00000 0.00000 0.00000 2.06416 A1 1.95024 -0.00000 0.00000 0.00003 0.00003 1.95027 A2 1.88522 -0.00068 -0.00000 -0.00000 -0.00000 1.88522 A3 1.85456 0.00070 0.00000 -0.00000 -0.00000 1.85456 A4 1.95580 -0.00037 -0.00000 -0.00001 -0.00001 1.95579 A5 1.94232 0.00037 0.00000 -0.00000 -0.00000 1.94232 A6 1.87074 0.00000 -0.00000 -0.00002 -0.00002 1.87072 A7 1.95024 -0.00000 0.00000 0.00003 0.00003 1.95027 A8 1.95580 -0.00037 -0.00000 -0.00001 -0.00001 1.95579 A9 1.94232 0.00037 0.00000 -0.00000 -0.00000 1.94232 A10 1.88522 -0.00068 -0.00000 -0.00000 -0.00000 1.88521 A11 1.85456 0.00070 0.00000 -0.00000 -0.00000 1.85456 A12 1.87073 0.00000 -0.00000 -0.00002 -0.00002 1.87071 D1 -1.81515 0.00208 -0.00000 0.00000 0.00000 -1.81514 D2 0.30348 0.00093 -0.00000 0.00002 0.00002 0.30350 D3 2.39790 0.00094 -0.00000 -0.00001 -0.00002 2.39789 D4 0.30348 0.00093 -0.00000 0.00002 0.00002 0.30350 D5 2.42211 -0.00021 -0.00001 0.00004 0.00003 2.42214 D6 -1.76666 -0.00020 -0.00001 0.00000 -0.00000 -1.76666 D7 2.39790 0.00094 -0.00000 -0.00001 -0.00002 2.39789 D8 -1.76666 -0.00020 -0.00001 0.00000 -0.00000 -1.76666 D9 0.32776 -0.00019 -0.00001 -0.00003 -0.00003 0.32773 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000039 0.001800 YES RMS Displacement 0.000014 0.001200 YES Predicted change in Energy=-6.225714D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0918 -DE/DX = 0.0 ! ! R2 R(2,3) 1.54 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0911 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0923 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0918 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0911 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0923 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.7404 -DE/DX = 0.0 ! ! A2 A(1,2,5) 108.0152 -DE/DX = -0.0007 ! ! A3 A(1,2,6) 106.2587 -DE/DX = 0.0007 ! ! A4 A(3,2,5) 112.0589 -DE/DX = -0.0004 ! ! A5 A(3,2,6) 111.2866 -DE/DX = 0.0004 ! ! A6 A(5,2,6) 107.1853 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.7405 -DE/DX = 0.0 ! ! A8 A(2,3,7) 112.0591 -DE/DX = -0.0004 ! ! A9 A(2,3,8) 111.2866 -DE/DX = 0.0004 ! ! A10 A(4,3,7) 108.0149 -DE/DX = -0.0007 ! ! A11 A(4,3,8) 106.2587 -DE/DX = 0.0007 ! ! A12 A(7,3,8) 107.1852 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -104.0002 -DE/DX = 0.0021 ! ! D2 D(1,2,3,7) 17.3881 -DE/DX = 0.0009 ! ! D3 D(1,2,3,8) 137.3896 -DE/DX = 0.0009 ! ! D4 D(5,2,3,4) 17.3882 -DE/DX = 0.0009 ! ! D5 D(5,2,3,7) 138.7765 -DE/DX = -0.0002 ! ! D6 D(5,2,3,8) -101.222 -DE/DX = -0.0002 ! ! D7 D(6,2,3,4) 137.3897 -DE/DX = 0.0009 ! ! D8 D(6,2,3,7) -101.222 -DE/DX = -0.0002 ! ! D9 D(6,2,3,8) 18.7794 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00079406 RMS(Int)= 0.00126429 Iteration 2 RMS(Cart)= 0.00000122 RMS(Int)= 0.00126429 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126429 Iteration 1 RMS(Cart)= 0.00046609 RMS(Int)= 0.00074237 Iteration 2 RMS(Cart)= 0.00027369 RMS(Int)= 0.00082746 Iteration 3 RMS(Cart)= 0.00016073 RMS(Int)= 0.00094216 Iteration 4 RMS(Cart)= 0.00009439 RMS(Int)= 0.00102462 Iteration 5 RMS(Cart)= 0.00005544 RMS(Int)= 0.00107699 Iteration 6 RMS(Cart)= 0.00003256 RMS(Int)= 0.00110891 Iteration 7 RMS(Cart)= 0.00001912 RMS(Int)= 0.00112801 Iteration 8 RMS(Cart)= 0.00001123 RMS(Int)= 0.00113935 Iteration 9 RMS(Cart)= 0.00000660 RMS(Int)= 0.00114605 Iteration 10 RMS(Cart)= 0.00000387 RMS(Int)= 0.00115000 Iteration 11 RMS(Cart)= 0.00000228 RMS(Int)= 0.00115232 Iteration 12 RMS(Cart)= 0.00000134 RMS(Int)= 0.00115369 Iteration 13 RMS(Cart)= 0.00000078 RMS(Int)= 0.00115449 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.612613 -0.790820 1.527950 2 6 0 -0.000536 0.003666 1.096473 3 6 0 1.429422 -0.003665 1.668076 4 1 0 1.575418 0.790819 2.402581 5 1 0 -0.507754 0.952567 1.277777 6 1 0 0.001558 -0.159968 0.016494 7 1 0 1.671905 -0.952565 2.149062 8 1 0 2.172360 0.159968 0.884238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091796 0.000000 3 C 2.192979 1.539988 0.000000 4 H 2.837964 2.192980 1.091795 0.000000 5 H 1.764364 1.091126 2.195305 2.372963 0.000000 6 H 1.749193 1.092307 2.188824 3.012382 1.757261 7 H 2.372966 2.195308 1.091126 1.764361 3.023174 8 H 3.012380 2.188824 1.092307 1.749193 2.822428 6 7 8 6 H 0.000000 7 H 2.822431 0.000000 8 H 2.359602 1.757260 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.2211191 19.7113901 19.6652360 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0746698657 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.70D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000453 -0.000693 -0.001133 Rot= 1.000000 0.000058 -0.000000 -0.000145 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8549250655 A.U. after 6 cycles NFock= 6 Conv=0.29D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000640020 0.001419864 0.001685052 2 6 0.000650429 -0.002014514 -0.001613952 3 6 0.000641341 0.002014553 -0.001617566 4 1 -0.000697943 -0.001419946 0.001661968 5 1 0.000003877 0.000120808 -0.000154882 6 1 0.000008604 -0.000154004 0.000092906 7 1 0.000103978 -0.000120827 -0.000114924 8 1 -0.000070268 0.000154067 0.000061397 ------------------------------------------------------------------- Cartesian Forces: Max 0.002014553 RMS 0.001017453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001774089 RMS 0.000526017 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 514 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01168 0.05240 0.05304 0.05366 0.15956 Eigenvalues --- 0.16000 0.16000 0.16000 0.16114 0.16676 Eigenvalues --- 0.28282 0.34626 0.34636 0.34636 0.34636 Eigenvalues --- 0.34643 0.355881000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.32139418D-06 EMin= 1.16778942D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00360926 RMS(Int)= 0.00001049 Iteration 2 RMS(Cart)= 0.00000995 RMS(Int)= 0.00000214 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000214 Iteration 1 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06319 -0.00001 0.00000 0.00003 0.00003 2.06322 R2 2.91016 -0.00003 0.00000 -0.00030 -0.00030 2.90986 R3 2.06193 0.00008 0.00000 -0.00000 -0.00000 2.06193 R4 2.06416 -0.00007 0.00000 0.00005 0.00005 2.06421 R5 2.06319 -0.00001 0.00000 0.00002 0.00002 2.06322 R6 2.06193 0.00008 0.00000 -0.00000 -0.00000 2.06193 R7 2.06416 -0.00007 0.00000 0.00005 0.00005 2.06421 A1 1.95025 -0.00004 0.00000 -0.00004 -0.00005 1.95020 A2 1.88238 -0.00055 0.00000 0.00326 0.00325 1.88563 A3 1.85751 0.00059 0.00000 -0.00319 -0.00320 1.85431 A4 1.95423 -0.00025 0.00000 0.00161 0.00161 1.95584 A5 1.94388 0.00027 0.00000 -0.00180 -0.00180 1.94208 A6 1.87073 -0.00001 0.00000 0.00009 0.00010 1.87083 A7 1.95025 -0.00004 0.00000 -0.00004 -0.00005 1.95020 A8 1.95424 -0.00025 0.00000 0.00161 0.00161 1.95584 A9 1.94388 0.00027 0.00000 -0.00180 -0.00180 1.94208 A10 1.88237 -0.00055 0.00000 0.00326 0.00325 1.88562 A11 1.85751 0.00059 0.00000 -0.00319 -0.00320 1.85431 A12 1.87073 -0.00001 0.00000 0.00009 0.00010 1.87082 D1 -1.80642 0.00177 0.00000 0.00000 0.00000 -1.80642 D2 0.30742 0.00086 0.00000 0.00531 0.00531 0.31273 D3 2.40185 0.00087 0.00000 0.00529 0.00528 2.40713 D4 0.30742 0.00086 0.00000 0.00531 0.00531 0.31273 D5 2.42126 -0.00005 0.00000 0.01062 0.01062 2.43188 D6 -1.76750 -0.00004 0.00000 0.01059 0.01059 -1.75690 D7 2.40185 0.00087 0.00000 0.00529 0.00528 2.40713 D8 -1.76750 -0.00004 0.00000 0.01059 0.01059 -1.75690 D9 0.32693 -0.00004 0.00000 0.01057 0.01057 0.33750 Item Value Threshold Converged? Maximum Force 0.000129 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.007899 0.001800 NO RMS Displacement 0.003609 0.001200 NO Predicted change in Energy=-3.671125D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.613767 -0.789579 1.528879 2 6 0 -0.000930 0.004492 1.097684 3 6 0 1.428874 -0.004492 1.669225 4 1 0 1.575614 0.789578 2.404050 5 1 0 -0.506749 0.955101 1.273880 6 1 0 0.002607 -0.164148 0.018453 7 1 0 1.673864 -0.955098 2.145546 8 1 0 2.170250 0.164148 0.884934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091809 0.000000 3 C 2.192815 1.539831 0.000000 4 H 2.837789 2.192816 1.091809 0.000000 5 H 1.766461 1.091125 2.196304 2.375062 0.000000 6 H 1.747131 1.092333 2.187413 3.012477 1.757344 7 H 2.375064 2.196307 1.091126 1.766458 3.027167 8 H 3.012476 2.187413 1.092333 1.747131 2.818370 6 7 8 6 H 0.000000 7 H 2.818373 0.000000 8 H 2.357381 1.757343 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.2153581 19.7215508 19.6625664 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0765957371 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.70D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000495 0.000765 0.001239 Rot= 1.000000 -0.000064 0.000000 0.000160 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8549287279 A.U. after 6 cycles NFock= 6 Conv=0.46D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000774791 0.001660542 0.001957187 2 6 0.000771779 -0.002537282 -0.001957190 3 6 0.000790028 0.002537276 -0.001949905 4 1 -0.000787859 -0.001660599 0.001952035 5 1 0.000000017 0.000000301 -0.000000883 6 1 -0.000000689 0.000001662 -0.000000578 7 1 0.000000626 -0.000000331 -0.000000732 8 1 0.000000889 -0.000001569 0.000000067 ------------------------------------------------------------------- Cartesian Forces: Max 0.002537282 RMS 0.001226532 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002120512 RMS 0.000623825 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 514 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.66D-06 DEPred=-3.67D-06 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 2.48D-02 DXNew= 5.0454D-01 7.4375D-02 Trust test= 9.98D-01 RLast= 2.48D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01171 0.05222 0.05305 0.05385 0.15952 Eigenvalues --- 0.16000 0.16000 0.16000 0.16116 0.16678 Eigenvalues --- 0.28281 0.34626 0.34636 0.34636 0.34636 Eigenvalues --- 0.34643 0.355891000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.17076301D-02 Quartic linear search produced a step of -0.00051. Iteration 1 RMS(Cart)= 0.00001398 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06322 0.00000 -0.00000 0.00000 0.00000 2.06322 R2 2.90986 -0.00000 0.00000 -0.00000 -0.00000 2.90986 R3 2.06193 0.00000 0.00000 0.00000 0.00000 2.06193 R4 2.06421 0.00000 -0.00000 0.00000 0.00000 2.06421 R5 2.06322 0.00000 -0.00000 0.00000 0.00000 2.06322 R6 2.06193 0.00000 0.00000 0.00000 0.00000 2.06193 R7 2.06421 0.00000 -0.00000 0.00000 0.00000 2.06421 A1 1.95020 -0.00000 0.00000 0.00003 0.00003 1.95023 A2 1.88563 -0.00069 -0.00000 -0.00000 -0.00000 1.88562 A3 1.85431 0.00072 0.00000 -0.00000 -0.00000 1.85431 A4 1.95584 -0.00038 -0.00000 -0.00001 -0.00001 1.95583 A5 1.94208 0.00038 0.00000 -0.00000 -0.00000 1.94208 A6 1.87083 0.00000 -0.00000 -0.00002 -0.00002 1.87081 A7 1.95020 -0.00000 0.00000 0.00003 0.00003 1.95023 A8 1.95584 -0.00038 -0.00000 -0.00001 -0.00001 1.95583 A9 1.94208 0.00038 0.00000 -0.00000 -0.00000 1.94208 A10 1.88562 -0.00069 -0.00000 -0.00000 -0.00000 1.88562 A11 1.85431 0.00072 0.00000 -0.00000 -0.00000 1.85431 A12 1.87082 0.00000 -0.00000 -0.00002 -0.00002 1.87080 D1 -1.80642 0.00212 -0.00000 0.00000 0.00000 -1.80642 D2 0.31273 0.00095 -0.00000 0.00002 0.00002 0.31275 D3 2.40713 0.00096 -0.00000 -0.00001 -0.00002 2.40711 D4 0.31273 0.00095 -0.00000 0.00002 0.00002 0.31275 D5 2.43188 -0.00021 -0.00001 0.00004 0.00003 2.43191 D6 -1.75690 -0.00020 -0.00001 0.00000 -0.00000 -1.75690 D7 2.40713 0.00096 -0.00000 -0.00001 -0.00002 2.40712 D8 -1.75690 -0.00020 -0.00001 0.00000 -0.00000 -1.75690 D9 0.33750 -0.00020 -0.00001 -0.00003 -0.00003 0.33746 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000040 0.001800 YES RMS Displacement 0.000014 0.001200 YES Predicted change in Energy=-6.357886D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0918 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5398 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0911 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0923 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0918 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0911 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0923 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.7381 -DE/DX = 0.0 ! ! A2 A(1,2,5) 108.0384 -DE/DX = -0.0007 ! ! A3 A(1,2,6) 106.2443 -DE/DX = 0.0007 ! ! A4 A(3,2,5) 112.0612 -DE/DX = -0.0004 ! ! A5 A(3,2,6) 111.273 -DE/DX = 0.0004 ! ! A6 A(5,2,6) 107.1904 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.7381 -DE/DX = 0.0 ! ! A8 A(2,3,7) 112.0614 -DE/DX = -0.0004 ! ! A9 A(2,3,8) 111.273 -DE/DX = 0.0004 ! ! A10 A(4,3,7) 108.0381 -DE/DX = -0.0007 ! ! A11 A(4,3,8) 106.2443 -DE/DX = 0.0007 ! ! A12 A(7,3,8) 107.1903 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -103.5002 -DE/DX = 0.0021 ! ! D2 D(1,2,3,7) 17.9182 -DE/DX = 0.001 ! ! D3 D(1,2,3,8) 137.9184 -DE/DX = 0.001 ! ! D4 D(5,2,3,4) 17.9183 -DE/DX = 0.001 ! ! D5 D(5,2,3,7) 139.3367 -DE/DX = -0.0002 ! ! D6 D(5,2,3,8) -100.6631 -DE/DX = -0.0002 ! ! D7 D(6,2,3,4) 137.9185 -DE/DX = 0.001 ! ! D8 D(6,2,3,7) -100.6631 -DE/DX = -0.0002 ! ! D9 D(6,2,3,8) 19.3371 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00079332 RMS(Int)= 0.00126431 Iteration 2 RMS(Cart)= 0.00000122 RMS(Int)= 0.00126431 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126431 Iteration 1 RMS(Cart)= 0.00046567 RMS(Int)= 0.00074240 Iteration 2 RMS(Cart)= 0.00027345 RMS(Int)= 0.00082749 Iteration 3 RMS(Cart)= 0.00016059 RMS(Int)= 0.00094221 Iteration 4 RMS(Cart)= 0.00009431 RMS(Int)= 0.00102467 Iteration 5 RMS(Cart)= 0.00005539 RMS(Int)= 0.00107705 Iteration 6 RMS(Cart)= 0.00003253 RMS(Int)= 0.00110897 Iteration 7 RMS(Cart)= 0.00001911 RMS(Int)= 0.00112808 Iteration 8 RMS(Cart)= 0.00001122 RMS(Int)= 0.00113942 Iteration 9 RMS(Cart)= 0.00000659 RMS(Int)= 0.00114612 Iteration 10 RMS(Cart)= 0.00000387 RMS(Int)= 0.00115007 Iteration 11 RMS(Cart)= 0.00000227 RMS(Int)= 0.00115239 Iteration 12 RMS(Cart)= 0.00000134 RMS(Int)= 0.00115376 Iteration 13 RMS(Cart)= 0.00000078 RMS(Int)= 0.00115456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.613900 -0.787983 1.531313 2 6 0 -0.000503 0.003739 1.096608 3 6 0 1.429306 -0.003739 1.668151 4 1 0 1.574033 0.787983 2.405905 5 1 0 -0.505946 0.954395 1.273625 6 1 0 0.001509 -0.164760 0.017350 7 1 0 1.673457 -0.954393 2.144808 8 1 0 2.171805 0.164759 0.884892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091810 0.000000 3 C 2.192820 1.539829 0.000000 4 H 2.834719 2.192821 1.091810 0.000000 5 H 1.764636 1.091125 2.195193 2.374039 0.000000 6 H 1.749063 1.092334 2.188533 3.014257 1.757341 7 H 2.374042 2.195196 1.091126 1.764633 3.025265 8 H 3.014256 2.188533 1.092333 1.749063 2.818686 6 7 8 6 H 0.000000 7 H 2.818689 0.000000 8 H 2.360381 1.757340 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.2141045 19.7158021 19.6682879 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0764948589 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.70D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000451 -0.000697 -0.001129 Rot= 1.000000 0.000058 -0.000000 -0.000146 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8549703591 A.U. after 6 cycles NFock= 6 Conv=0.29D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000653186 0.001462118 0.001719890 2 6 0.000664265 -0.002077687 -0.001649167 3 6 0.000655596 0.002077723 -0.001652623 4 1 -0.000712413 -0.001462214 0.001696287 5 1 0.000003755 0.000120054 -0.000155163 6 1 0.000008418 -0.000153483 0.000093737 7 1 0.000104277 -0.000120080 -0.000115075 8 1 -0.000070712 0.000153570 0.000062114 ------------------------------------------------------------------- Cartesian Forces: Max 0.002077723 RMS 0.001043692 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001817858 RMS 0.000538811 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 515 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01171 0.05240 0.05305 0.05368 0.15955 Eigenvalues --- 0.16000 0.16000 0.16000 0.16115 0.16678 Eigenvalues --- 0.28281 0.34626 0.34636 0.34636 0.34636 Eigenvalues --- 0.34643 0.355891000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.28806840D-06 EMin= 1.17087722D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00359502 RMS(Int)= 0.00001041 Iteration 2 RMS(Cart)= 0.00000987 RMS(Int)= 0.00000212 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000212 Iteration 1 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06322 -0.00001 0.00000 0.00003 0.00003 2.06325 R2 2.90986 -0.00003 0.00000 -0.00030 -0.00030 2.90955 R3 2.06193 0.00008 0.00000 0.00000 0.00000 2.06193 R4 2.06421 -0.00007 0.00000 0.00005 0.00005 2.06426 R5 2.06322 -0.00001 0.00000 0.00003 0.00003 2.06325 R6 2.06193 0.00008 0.00000 0.00000 0.00000 2.06193 R7 2.06421 -0.00007 0.00000 0.00005 0.00005 2.06426 A1 1.95020 -0.00004 0.00000 -0.00005 -0.00005 1.95016 A2 1.88278 -0.00056 0.00000 0.00324 0.00324 1.88602 A3 1.85726 0.00061 0.00000 -0.00318 -0.00318 1.85408 A4 1.95427 -0.00026 0.00000 0.00160 0.00160 1.95587 A5 1.94365 0.00028 0.00000 -0.00180 -0.00180 1.94185 A6 1.87082 -0.00001 0.00000 0.00010 0.00010 1.87092 A7 1.95021 -0.00004 0.00000 -0.00005 -0.00005 1.95016 A8 1.95428 -0.00026 0.00000 0.00160 0.00160 1.95587 A9 1.94365 0.00028 0.00000 -0.00180 -0.00180 1.94185 A10 1.88278 -0.00056 0.00000 0.00324 0.00324 1.88602 A11 1.85726 0.00061 0.00000 -0.00318 -0.00318 1.85408 A12 1.87082 -0.00001 0.00000 0.00010 0.00010 1.87092 D1 -1.79769 0.00182 0.00000 0.00000 0.00000 -1.79769 D2 0.31667 0.00088 0.00000 0.00529 0.00529 0.32196 D3 2.41108 0.00089 0.00000 0.00526 0.00526 2.41634 D4 0.31667 0.00088 0.00000 0.00529 0.00529 0.32197 D5 2.43104 -0.00006 0.00000 0.01058 0.01058 2.44162 D6 -1.75774 -0.00005 0.00000 0.01055 0.01055 -1.74719 D7 2.41108 0.00089 0.00000 0.00526 0.00526 2.41634 D8 -1.75774 -0.00005 0.00000 0.01055 0.01055 -1.74719 D9 0.33666 -0.00004 0.00000 0.01053 0.01053 0.34719 Item Value Threshold Converged? Maximum Force 0.000129 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.007855 0.001800 NO RMS Displacement 0.003595 0.001200 NO Predicted change in Energy=-3.654669D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.615047 -0.786740 1.532235 2 6 0 -0.000893 0.004567 1.097810 3 6 0 1.428760 -0.004567 1.669291 4 1 0 1.574228 0.786740 2.407363 5 1 0 -0.504931 0.956902 1.269736 6 1 0 0.002545 -0.168916 0.019320 7 1 0 1.675403 -0.956900 2.141291 8 1 0 2.169698 0.168916 0.885605 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091823 0.000000 3 C 2.192653 1.539669 0.000000 4 H 2.834540 2.192654 1.091823 0.000000 5 H 1.766726 1.091126 2.196185 2.376142 0.000000 6 H 1.747009 1.092360 2.187123 3.014336 1.757425 7 H 2.376145 2.196188 1.091126 1.766723 3.029208 8 H 3.014335 2.187122 1.092359 1.747009 2.814626 6 7 8 6 H 0.000000 7 H 2.814629 0.000000 8 H 2.358205 1.757424 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.2082356 19.7260251 19.6656964 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0784565601 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.70D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000491 0.000767 0.001229 Rot= 1.000000 -0.000064 0.000000 0.000160 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8549740049 A.U. after 6 cycles NFock= 6 Conv=0.46D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000787233 0.001702942 0.001989361 2 6 0.000784008 -0.002601995 -0.001989442 3 6 0.000803404 0.002601989 -0.001981709 4 1 -0.000801018 -0.001703015 0.001983927 5 1 -0.000000008 0.000000275 -0.000000884 6 1 -0.000000712 0.000001693 -0.000000577 7 1 0.000000662 -0.000000312 -0.000000747 8 1 0.000000897 -0.000001576 0.000000071 ------------------------------------------------------------------- Cartesian Forces: Max 0.002601995 RMS 0.001252349 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002162703 RMS 0.000636250 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 515 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.65D-06 DEPred=-3.65D-06 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 2.47D-02 DXNew= 5.0454D-01 7.4095D-02 Trust test= 9.98D-01 RLast= 2.47D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01174 0.05222 0.05306 0.05387 0.15952 Eigenvalues --- 0.16000 0.16000 0.16000 0.16117 0.16679 Eigenvalues --- 0.28280 0.34626 0.34636 0.34636 0.34636 Eigenvalues --- 0.34643 0.355901000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.17390315D-02 Quartic linear search produced a step of -0.00053. Iteration 1 RMS(Cart)= 0.00001421 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06325 0.00000 -0.00000 0.00000 0.00000 2.06325 R2 2.90955 -0.00000 0.00000 -0.00000 -0.00000 2.90955 R3 2.06193 0.00000 -0.00000 0.00000 0.00000 2.06193 R4 2.06426 0.00000 -0.00000 0.00000 0.00000 2.06426 R5 2.06325 0.00000 -0.00000 0.00000 0.00000 2.06325 R6 2.06193 0.00000 -0.00000 0.00000 0.00000 2.06193 R7 2.06426 0.00000 -0.00000 0.00000 0.00000 2.06426 A1 1.95016 -0.00000 0.00000 0.00003 0.00003 1.95019 A2 1.88602 -0.00070 -0.00000 -0.00000 -0.00000 1.88602 A3 1.85408 0.00073 0.00000 -0.00000 -0.00000 1.85407 A4 1.95587 -0.00039 -0.00000 -0.00001 -0.00001 1.95586 A5 1.94185 0.00039 0.00000 -0.00000 -0.00000 1.94184 A6 1.87092 0.00000 -0.00000 -0.00002 -0.00002 1.87090 A7 1.95016 -0.00000 0.00000 0.00003 0.00003 1.95019 A8 1.95587 -0.00039 -0.00000 -0.00001 -0.00001 1.95587 A9 1.94185 0.00039 0.00000 -0.00000 -0.00000 1.94184 A10 1.88602 -0.00070 -0.00000 -0.00000 -0.00000 1.88601 A11 1.85408 0.00073 0.00000 -0.00000 -0.00000 1.85407 A12 1.87092 0.00000 -0.00000 -0.00002 -0.00002 1.87089 D1 -1.79769 0.00216 -0.00000 0.00000 0.00000 -1.79769 D2 0.32196 0.00097 -0.00000 0.00002 0.00002 0.32198 D3 2.41634 0.00098 -0.00000 -0.00001 -0.00002 2.41632 D4 0.32197 0.00097 -0.00000 0.00002 0.00002 0.32198 D5 2.44162 -0.00022 -0.00001 0.00004 0.00003 2.44165 D6 -1.74719 -0.00021 -0.00001 0.00000 -0.00000 -1.74719 D7 2.41634 0.00098 -0.00000 -0.00001 -0.00002 2.41633 D8 -1.74719 -0.00021 -0.00001 0.00000 -0.00000 -1.74719 D9 0.34719 -0.00020 -0.00001 -0.00003 -0.00003 0.34715 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000041 0.001800 YES RMS Displacement 0.000014 0.001200 YES Predicted change in Energy=-6.484875D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0918 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5397 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0911 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0924 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0918 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0911 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0924 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.7357 -DE/DX = 0.0 ! ! A2 A(1,2,5) 108.061 -DE/DX = -0.0007 ! ! A3 A(1,2,6) 106.2307 -DE/DX = 0.0007 ! ! A4 A(3,2,5) 112.0632 -DE/DX = -0.0004 ! ! A5 A(3,2,6) 111.2596 -DE/DX = 0.0004 ! ! A6 A(5,2,6) 107.1956 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.7357 -DE/DX = 0.0 ! ! A8 A(2,3,7) 112.0634 -DE/DX = -0.0004 ! ! A9 A(2,3,8) 111.2596 -DE/DX = 0.0004 ! ! A10 A(4,3,7) 108.0608 -DE/DX = -0.0007 ! ! A11 A(4,3,8) 106.2307 -DE/DX = 0.0007 ! ! A12 A(7,3,8) 107.1955 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -103.0002 -DE/DX = 0.0022 ! ! D2 D(1,2,3,7) 18.4471 -DE/DX = 0.001 ! ! D3 D(1,2,3,8) 138.4461 -DE/DX = 0.001 ! ! D4 D(5,2,3,4) 18.4473 -DE/DX = 0.001 ! ! D5 D(5,2,3,7) 139.8946 -DE/DX = -0.0002 ! ! D6 D(5,2,3,8) -100.1065 -DE/DX = -0.0002 ! ! D7 D(6,2,3,4) 138.4462 -DE/DX = 0.001 ! ! D8 D(6,2,3,7) -100.1065 -DE/DX = -0.0002 ! ! D9 D(6,2,3,8) 19.8924 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00079258 RMS(Int)= 0.00126433 Iteration 2 RMS(Cart)= 0.00000123 RMS(Int)= 0.00126433 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126433 Iteration 1 RMS(Cart)= 0.00046524 RMS(Int)= 0.00074244 Iteration 2 RMS(Cart)= 0.00027321 RMS(Int)= 0.00082753 Iteration 3 RMS(Cart)= 0.00016045 RMS(Int)= 0.00094225 Iteration 4 RMS(Cart)= 0.00009424 RMS(Int)= 0.00102472 Iteration 5 RMS(Cart)= 0.00005535 RMS(Int)= 0.00107711 Iteration 6 RMS(Cart)= 0.00003251 RMS(Int)= 0.00110903 Iteration 7 RMS(Cart)= 0.00001909 RMS(Int)= 0.00112814 Iteration 8 RMS(Cart)= 0.00001122 RMS(Int)= 0.00113949 Iteration 9 RMS(Cart)= 0.00000659 RMS(Int)= 0.00114619 Iteration 10 RMS(Cart)= 0.00000387 RMS(Int)= 0.00115014 Iteration 11 RMS(Cart)= 0.00000227 RMS(Int)= 0.00115246 Iteration 12 RMS(Cart)= 0.00000133 RMS(Int)= 0.00115383 Iteration 13 RMS(Cart)= 0.00000078 RMS(Int)= 0.00115463 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.615176 -0.785136 1.534662 2 6 0 -0.000468 0.003810 1.096737 3 6 0 1.429191 -0.003810 1.668221 4 1 0 1.572648 0.785136 2.409210 5 1 0 -0.504135 0.956193 1.269481 6 1 0 0.001452 -0.169532 0.018220 7 1 0 1.675002 -0.956191 2.140558 8 1 0 2.171248 0.169531 0.885562 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091824 0.000000 3 C 2.192657 1.539667 0.000000 4 H 2.831460 2.192658 1.091824 0.000000 5 H 1.764902 1.091126 2.195074 2.375136 0.000000 6 H 1.748941 1.092360 2.188243 3.016104 1.757421 7 H 2.375139 2.195077 1.091126 1.764899 3.027314 8 H 3.016103 2.188243 1.092360 1.748941 2.814943 6 7 8 6 H 0.000000 7 H 2.814946 0.000000 8 H 2.361199 1.757420 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.2069574 19.7202591 19.6714298 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0783524425 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.70D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000450 -0.000701 -0.001125 Rot= 1.000000 0.000059 -0.000000 -0.000146 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8550165283 A.U. after 6 cycles NFock= 6 Conv=0.29D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000665603 0.001503360 0.001752832 2 6 0.000677336 -0.002139341 -0.001682498 3 6 0.000669105 0.002139374 -0.001685789 4 1 -0.000726119 -0.001503471 0.001728718 5 1 0.000003629 0.000119303 -0.000155434 6 1 0.000008230 -0.000152954 0.000094561 7 1 0.000104573 -0.000119337 -0.000115218 8 1 -0.000071150 0.000153065 0.000062828 ------------------------------------------------------------------- Cartesian Forces: Max 0.002139374 RMS 0.001069000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001859905 RMS 0.000551108 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 516 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01174 0.05239 0.05306 0.05371 0.15955 Eigenvalues --- 0.16000 0.16000 0.16000 0.16116 0.16679 Eigenvalues --- 0.28280 0.34626 0.34636 0.34636 0.34636 Eigenvalues --- 0.34643 0.355901000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.25423910D-06 EMin= 1.17402379D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00358059 RMS(Int)= 0.00001032 Iteration 2 RMS(Cart)= 0.00000980 RMS(Int)= 0.00000211 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000211 Iteration 1 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06325 -0.00001 0.00000 0.00003 0.00003 2.06327 R2 2.90955 -0.00003 0.00000 -0.00031 -0.00031 2.90924 R3 2.06193 0.00008 0.00000 0.00000 0.00000 2.06193 R4 2.06426 -0.00007 0.00000 0.00005 0.00005 2.06431 R5 2.06325 -0.00001 0.00000 0.00003 0.00003 2.06327 R6 2.06193 0.00008 0.00000 0.00000 0.00000 2.06193 R7 2.06426 -0.00007 0.00000 0.00005 0.00005 2.06431 A1 1.95016 -0.00004 0.00000 -0.00005 -0.00005 1.95011 A2 1.88318 -0.00058 0.00000 0.00323 0.00323 1.88640 A3 1.85702 0.00062 0.00000 -0.00317 -0.00317 1.85385 A4 1.95431 -0.00026 0.00000 0.00159 0.00159 1.95590 A5 1.94341 0.00029 0.00000 -0.00179 -0.00180 1.94162 A6 1.87091 -0.00001 0.00000 0.00010 0.00010 1.87101 A7 1.95016 -0.00004 0.00000 -0.00005 -0.00005 1.95011 A8 1.95431 -0.00026 0.00000 0.00159 0.00159 1.95590 A9 1.94341 0.00029 0.00000 -0.00179 -0.00180 1.94162 A10 1.88317 -0.00058 0.00000 0.00323 0.00323 1.88640 A11 1.85702 0.00062 0.00000 -0.00317 -0.00317 1.85385 A12 1.87091 -0.00001 0.00000 0.00010 0.00010 1.87101 D1 -1.78897 0.00186 0.00000 0.00000 0.00000 -1.78897 D2 0.32590 0.00090 0.00000 0.00527 0.00527 0.33118 D3 2.42029 0.00091 0.00000 0.00524 0.00524 2.42553 D4 0.32590 0.00090 0.00000 0.00527 0.00527 0.33118 D5 2.44077 -0.00006 0.00000 0.01054 0.01054 2.45132 D6 -1.74803 -0.00005 0.00000 0.01051 0.01051 -1.73751 D7 2.42029 0.00091 0.00000 0.00524 0.00524 2.42553 D8 -1.74803 -0.00005 0.00000 0.01051 0.01051 -1.73751 D9 0.34635 -0.00004 0.00000 0.01049 0.01048 0.35684 Item Value Threshold Converged? Maximum Force 0.000129 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.007810 0.001800 NO RMS Displacement 0.003580 0.001200 NO Predicted change in Energy=-3.637952D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.616316 -0.783891 1.535577 2 6 0 -0.000852 0.004640 1.097931 3 6 0 1.428647 -0.004639 1.669351 4 1 0 1.572843 0.783890 2.410659 5 1 0 -0.503110 0.958674 1.265601 6 1 0 0.002474 -0.173664 0.020200 7 1 0 1.676934 -0.958672 2.137040 8 1 0 2.169142 0.173664 0.886292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091838 0.000000 3 C 2.192487 1.539504 0.000000 4 H 2.831276 2.192488 1.091838 0.000000 5 H 1.766985 1.091127 2.196058 2.377244 0.000000 6 H 1.746896 1.092386 2.186832 3.016167 1.757507 7 H 2.377247 2.196061 1.091127 1.766982 3.031207 8 H 3.016166 2.186832 1.092386 1.746896 2.810880 6 7 8 6 H 0.000000 7 H 2.810883 0.000000 8 H 2.359068 1.757505 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.2009860 19.7305398 19.6689140 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0803480880 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.70D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000487 0.000768 0.001220 Rot= 1.000000 -0.000064 0.000000 0.000160 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8550201573 A.U. after 6 cycles NFock= 6 Conv=0.46D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000798915 0.001744291 0.002019628 2 6 0.000795477 -0.002665101 -0.002019789 3 6 0.000816018 0.002665095 -0.002011608 4 1 -0.000813413 -0.001744380 0.002013915 5 1 -0.000000034 0.000000249 -0.000000883 6 1 -0.000000734 0.000001723 -0.000000575 7 1 0.000000698 -0.000000294 -0.000000762 8 1 0.000000904 -0.000001582 0.000000074 ------------------------------------------------------------------- Cartesian Forces: Max 0.002665101 RMS 0.001277210 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002203146 RMS 0.000648161 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 516 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.63D-06 DEPred=-3.64D-06 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 2.46D-02 DXNew= 5.0454D-01 7.3812D-02 Trust test= 9.98D-01 RLast= 2.46D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01177 0.05221 0.05307 0.05389 0.15951 Eigenvalues --- 0.16000 0.16000 0.16000 0.16118 0.16681 Eigenvalues --- 0.28279 0.34626 0.34636 0.34636 0.34636 Eigenvalues --- 0.34643 0.355911000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.17709972D-02 Quartic linear search produced a step of -0.00054. Iteration 1 RMS(Cart)= 0.00001442 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06327 0.00000 -0.00000 0.00000 0.00000 2.06328 R2 2.90924 -0.00000 0.00000 -0.00000 -0.00000 2.90924 R3 2.06193 0.00000 -0.00000 0.00000 0.00000 2.06193 R4 2.06431 0.00000 -0.00000 0.00000 0.00000 2.06431 R5 2.06327 0.00000 -0.00000 0.00000 0.00000 2.06327 R6 2.06193 0.00000 -0.00000 0.00000 0.00000 2.06193 R7 2.06431 0.00000 -0.00000 0.00000 0.00000 2.06431 A1 1.95011 -0.00000 0.00000 0.00003 0.00003 1.95014 A2 1.88640 -0.00072 -0.00000 -0.00000 -0.00000 1.88640 A3 1.85385 0.00075 0.00000 -0.00000 -0.00000 1.85385 A4 1.95590 -0.00039 -0.00000 -0.00001 -0.00001 1.95589 A5 1.94162 0.00040 0.00000 -0.00000 -0.00000 1.94161 A6 1.87101 0.00000 -0.00000 -0.00002 -0.00002 1.87099 A7 1.95011 -0.00000 0.00000 0.00003 0.00003 1.95015 A8 1.95590 -0.00039 -0.00000 -0.00001 -0.00001 1.95590 A9 1.94162 0.00040 0.00000 -0.00000 -0.00000 1.94162 A10 1.88640 -0.00072 -0.00000 -0.00000 -0.00000 1.88640 A11 1.85385 0.00075 0.00000 -0.00000 -0.00000 1.85385 A12 1.87101 0.00000 -0.00000 -0.00002 -0.00002 1.87099 D1 -1.78897 0.00220 -0.00000 0.00000 0.00000 -1.78896 D2 0.33118 0.00099 -0.00000 0.00002 0.00002 0.33119 D3 2.42553 0.00100 -0.00000 -0.00001 -0.00002 2.42551 D4 0.33118 0.00099 -0.00000 0.00002 0.00002 0.33119 D5 2.45132 -0.00022 -0.00001 0.00004 0.00003 2.45135 D6 -1.73751 -0.00021 -0.00001 0.00000 -0.00000 -1.73751 D7 2.42553 0.00100 -0.00000 -0.00001 -0.00002 2.42551 D8 -1.73751 -0.00021 -0.00001 0.00000 -0.00000 -1.73752 D9 0.35684 -0.00020 -0.00001 -0.00003 -0.00003 0.35681 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000042 0.001800 YES RMS Displacement 0.000014 0.001200 YES Predicted change in Energy=-6.606604D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0918 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5395 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0911 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0924 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0918 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0911 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0924 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.7332 -DE/DX = 0.0 ! ! A2 A(1,2,5) 108.083 -DE/DX = -0.0007 ! ! A3 A(1,2,6) 106.2179 -DE/DX = 0.0007 ! ! A4 A(3,2,5) 112.0647 -DE/DX = -0.0004 ! ! A5 A(3,2,6) 111.2464 -DE/DX = 0.0004 ! ! A6 A(5,2,6) 107.2009 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.7333 -DE/DX = 0.0 ! ! A8 A(2,3,7) 112.0649 -DE/DX = -0.0004 ! ! A9 A(2,3,8) 111.2465 -DE/DX = 0.0004 ! ! A10 A(4,3,7) 108.0828 -DE/DX = -0.0007 ! ! A11 A(4,3,8) 106.218 -DE/DX = 0.0007 ! ! A12 A(7,3,8) 107.2008 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -102.5002 -DE/DX = 0.0022 ! ! D2 D(1,2,3,7) 18.975 -DE/DX = 0.001 ! ! D3 D(1,2,3,8) 138.9725 -DE/DX = 0.001 ! ! D4 D(5,2,3,4) 18.9751 -DE/DX = 0.001 ! ! D5 D(5,2,3,7) 140.4502 -DE/DX = -0.0002 ! ! D6 D(5,2,3,8) -99.5522 -DE/DX = -0.0002 ! ! D7 D(6,2,3,4) 138.9726 -DE/DX = 0.001 ! ! D8 D(6,2,3,7) -99.5522 -DE/DX = -0.0002 ! ! D9 D(6,2,3,8) 20.4453 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00079184 RMS(Int)= 0.00126435 Iteration 2 RMS(Cart)= 0.00000123 RMS(Int)= 0.00126435 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126435 Iteration 1 RMS(Cart)= 0.00046482 RMS(Int)= 0.00074247 Iteration 2 RMS(Cart)= 0.00027297 RMS(Int)= 0.00082756 Iteration 3 RMS(Cart)= 0.00016031 RMS(Int)= 0.00094229 Iteration 4 RMS(Cart)= 0.00009416 RMS(Int)= 0.00102477 Iteration 5 RMS(Cart)= 0.00005530 RMS(Int)= 0.00107717 Iteration 6 RMS(Cart)= 0.00003248 RMS(Int)= 0.00110910 Iteration 7 RMS(Cart)= 0.00001908 RMS(Int)= 0.00112821 Iteration 8 RMS(Cart)= 0.00001121 RMS(Int)= 0.00113956 Iteration 9 RMS(Cart)= 0.00000658 RMS(Int)= 0.00114626 Iteration 10 RMS(Cart)= 0.00000387 RMS(Int)= 0.00115021 Iteration 11 RMS(Cart)= 0.00000227 RMS(Int)= 0.00115254 Iteration 12 RMS(Cart)= 0.00000133 RMS(Int)= 0.00115390 Iteration 13 RMS(Cart)= 0.00000078 RMS(Int)= 0.00115471 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.616440 -0.782278 1.537998 2 6 0 -0.000429 0.003879 1.096863 3 6 0 1.429077 -0.003878 1.668285 4 1 0 1.571265 0.782278 2.412498 5 1 0 -0.502322 0.957962 1.265345 6 1 0 0.001385 -0.174283 0.019104 7 1 0 1.676539 -0.957960 2.136312 8 1 0 2.170686 0.174283 0.886248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091839 0.000000 3 C 2.192492 1.539503 0.000000 4 H 2.828186 2.192492 1.091839 0.000000 5 H 1.765162 1.091127 2.194948 2.376254 0.000000 6 H 1.748829 1.092387 2.187953 3.017924 1.757503 7 H 2.376257 2.194951 1.091127 1.765159 3.029319 8 H 3.017923 2.187953 1.092386 1.748829 2.811199 6 7 8 6 H 0.000000 7 H 2.811202 0.000000 8 H 2.362055 1.757502 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.1996841 19.7247569 19.6746589 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0802408334 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.70D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000448 -0.000705 -0.001121 Rot= 1.000000 0.000059 -0.000000 -0.000147 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8550635360 A.U. after 6 cycles NFock= 6 Conv=0.29D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000677269 0.001543548 0.001783872 2 6 0.000689639 -0.002199411 -0.001713936 3 6 0.000681865 0.002199441 -0.001717055 4 1 -0.000739058 -0.001543674 0.001759254 5 1 0.000003499 0.000118555 -0.000155699 6 1 0.000008039 -0.000152417 0.000095380 7 1 0.000104867 -0.000118596 -0.000115355 8 1 -0.000071583 0.000152554 0.000063539 ------------------------------------------------------------------- Cartesian Forces: Max 0.002199441 RMS 0.001093359 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001900204 RMS 0.000562898 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 517 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01177 0.05238 0.05307 0.05373 0.15955 Eigenvalues --- 0.16000 0.16000 0.16000 0.16117 0.16681 Eigenvalues --- 0.28279 0.34626 0.34636 0.34636 0.34636 Eigenvalues --- 0.34643 0.355911000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.21995094D-06 EMin= 1.17722676D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00356599 RMS(Int)= 0.00001024 Iteration 2 RMS(Cart)= 0.00000972 RMS(Int)= 0.00000209 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000209 Iteration 1 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06328 -0.00001 0.00000 0.00003 0.00003 2.06330 R2 2.90924 -0.00003 0.00000 -0.00031 -0.00031 2.90893 R3 2.06193 0.00008 0.00000 0.00000 0.00000 2.06193 R4 2.06431 -0.00007 0.00000 0.00005 0.00005 2.06436 R5 2.06328 -0.00001 0.00000 0.00003 0.00003 2.06330 R6 2.06193 0.00008 0.00000 0.00000 0.00000 2.06193 R7 2.06431 -0.00007 0.00000 0.00005 0.00005 2.06436 A1 1.95012 -0.00004 0.00000 -0.00005 -0.00005 1.95007 A2 1.88356 -0.00059 0.00000 0.00322 0.00322 1.88678 A3 1.85680 0.00064 0.00000 -0.00315 -0.00316 1.85364 A4 1.95433 -0.00027 0.00000 0.00159 0.00158 1.95592 A5 1.94318 0.00029 0.00000 -0.00179 -0.00179 1.94139 A6 1.87100 -0.00001 0.00000 0.00010 0.00010 1.87110 A7 1.95012 -0.00004 0.00000 -0.00005 -0.00005 1.95007 A8 1.95434 -0.00027 0.00000 0.00159 0.00158 1.95592 A9 1.94318 0.00029 0.00000 -0.00179 -0.00179 1.94139 A10 1.88356 -0.00059 0.00000 0.00322 0.00322 1.88677 A11 1.85680 0.00064 0.00000 -0.00315 -0.00316 1.85365 A12 1.87100 -0.00001 0.00000 0.00010 0.00010 1.87110 D1 -1.78024 0.00190 0.00000 0.00000 0.00000 -1.78024 D2 0.33511 0.00092 0.00000 0.00525 0.00525 0.34037 D3 2.42947 0.00093 0.00000 0.00522 0.00522 2.43470 D4 0.33512 0.00092 0.00000 0.00525 0.00525 0.34037 D5 2.45047 -0.00007 0.00000 0.01050 0.01050 2.46098 D6 -1.73835 -0.00006 0.00000 0.01047 0.01047 -1.72788 D7 2.42948 0.00093 0.00000 0.00522 0.00522 2.43470 D8 -1.73835 -0.00006 0.00000 0.01047 0.01047 -1.72788 D9 0.35601 -0.00005 0.00000 0.01044 0.01044 0.36645 Item Value Threshold Converged? Maximum Force 0.000129 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.007765 0.001800 NO RMS Displacement 0.003566 0.001200 NO Predicted change in Energy=-3.620998D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.617573 -0.781031 1.538906 2 6 0 -0.000808 0.004710 1.098048 3 6 0 1.428535 -0.004709 1.669405 4 1 0 1.571459 0.781031 2.413937 5 1 0 -0.501287 0.960416 1.261474 6 1 0 0.002394 -0.178392 0.021095 7 1 0 1.678459 -0.960414 2.132794 8 1 0 2.168583 0.178392 0.886994 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091853 0.000000 3 C 2.192319 1.539337 0.000000 4 H 2.827999 2.192319 1.091853 0.000000 5 H 1.767238 1.091129 2.195925 2.378367 0.000000 6 H 1.746792 1.092412 2.186543 3.017971 1.757589 7 H 2.378370 2.195928 1.091129 1.767235 3.033163 8 H 3.017970 2.186543 1.092412 1.746792 2.807135 6 7 8 6 H 0.000000 7 H 2.807138 0.000000 8 H 2.359968 1.757588 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.1936154 19.7350905 19.6722161 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0822685293 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.70D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000484 0.000770 0.001210 Rot= 1.000000 -0.000064 -0.000000 0.000161 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8550671481 A.U. after 6 cycles NFock= 6 Conv=0.46D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000809835 0.001784547 0.002047985 2 6 0.000806186 -0.002726535 -0.002048225 3 6 0.000827865 0.002726529 -0.002039600 4 1 -0.000825043 -0.001784654 0.002041994 5 1 -0.000000059 0.000000224 -0.000000880 6 1 -0.000000756 0.000001751 -0.000000573 7 1 0.000000732 -0.000000277 -0.000000778 8 1 0.000000910 -0.000001586 0.000000077 ------------------------------------------------------------------- Cartesian Forces: Max 0.002726535 RMS 0.001301098 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002241820 RMS 0.000659553 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 517 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.61D-06 DEPred=-3.62D-06 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 2.45D-02 DXNew= 5.0454D-01 7.3524D-02 Trust test= 9.98D-01 RLast= 2.45D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01180 0.05220 0.05308 0.05392 0.15951 Eigenvalues --- 0.16000 0.16000 0.16000 0.16119 0.16682 Eigenvalues --- 0.28278 0.34626 0.34636 0.34636 0.34636 Eigenvalues --- 0.34643 0.355921000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.18035009D-02 Quartic linear search produced a step of -0.00054. Iteration 1 RMS(Cart)= 0.00001462 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06330 0.00000 -0.00000 0.00000 0.00000 2.06330 R2 2.90893 -0.00000 0.00000 -0.00000 -0.00000 2.90892 R3 2.06193 0.00000 -0.00000 0.00000 0.00000 2.06193 R4 2.06436 0.00000 -0.00000 0.00000 0.00000 2.06436 R5 2.06330 0.00000 -0.00000 0.00000 0.00000 2.06330 R6 2.06193 0.00000 -0.00000 0.00000 0.00000 2.06193 R7 2.06436 0.00000 -0.00000 0.00000 0.00000 2.06436 A1 1.95007 -0.00000 0.00000 0.00003 0.00003 1.95010 A2 1.88678 -0.00073 -0.00000 -0.00000 -0.00000 1.88677 A3 1.85364 0.00076 0.00000 -0.00000 -0.00000 1.85364 A4 1.95592 -0.00040 -0.00000 -0.00000 -0.00001 1.95591 A5 1.94139 0.00040 0.00000 -0.00000 -0.00000 1.94139 A6 1.87110 0.00000 -0.00000 -0.00002 -0.00002 1.87108 A7 1.95007 -0.00000 0.00000 0.00003 0.00003 1.95010 A8 1.95592 -0.00040 -0.00000 -0.00000 -0.00001 1.95592 A9 1.94139 0.00040 0.00000 -0.00000 -0.00000 1.94139 A10 1.88677 -0.00073 -0.00000 -0.00000 -0.00000 1.88677 A11 1.85365 0.00076 0.00000 -0.00000 -0.00000 1.85364 A12 1.87110 0.00000 -0.00000 -0.00002 -0.00002 1.87108 D1 -1.78024 0.00224 -0.00000 0.00000 0.00000 -1.78024 D2 0.34037 0.00101 -0.00000 0.00002 0.00002 0.34038 D3 2.43470 0.00102 -0.00000 -0.00001 -0.00002 2.43468 D4 0.34037 0.00101 -0.00000 0.00002 0.00002 0.34039 D5 2.46098 -0.00023 -0.00001 0.00004 0.00003 2.46101 D6 -1.72788 -0.00022 -0.00001 0.00000 -0.00000 -1.72788 D7 2.43470 0.00102 -0.00000 -0.00001 -0.00002 2.43468 D8 -1.72788 -0.00022 -0.00001 0.00000 -0.00000 -1.72788 D9 0.36645 -0.00021 -0.00001 -0.00003 -0.00003 0.36641 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000042 0.001800 YES RMS Displacement 0.000015 0.001200 YES Predicted change in Energy=-6.723004D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0919 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5393 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0911 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0924 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0919 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0911 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0924 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.7306 -DE/DX = 0.0 ! ! A2 A(1,2,5) 108.1044 -DE/DX = -0.0007 ! ! A3 A(1,2,6) 106.206 -DE/DX = 0.0008 ! ! A4 A(3,2,5) 112.0658 -DE/DX = -0.0004 ! ! A5 A(3,2,6) 111.2335 -DE/DX = 0.0004 ! ! A6 A(5,2,6) 107.2062 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.7307 -DE/DX = 0.0 ! ! A8 A(2,3,7) 112.066 -DE/DX = -0.0004 ! ! A9 A(2,3,8) 111.2335 -DE/DX = 0.0004 ! ! A10 A(4,3,7) 108.1042 -DE/DX = -0.0007 ! ! A11 A(4,3,8) 106.2061 -DE/DX = 0.0008 ! ! A12 A(7,3,8) 107.2061 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -102.0002 -DE/DX = 0.0022 ! ! D2 D(1,2,3,7) 19.5016 -DE/DX = 0.001 ! ! D3 D(1,2,3,8) 139.4978 -DE/DX = 0.001 ! ! D4 D(5,2,3,4) 19.5017 -DE/DX = 0.001 ! ! D5 D(5,2,3,7) 141.0035 -DE/DX = -0.0002 ! ! D6 D(5,2,3,8) -99.0003 -DE/DX = -0.0002 ! ! D7 D(6,2,3,4) 139.4979 -DE/DX = 0.001 ! ! D8 D(6,2,3,7) -99.0003 -DE/DX = -0.0002 ! ! D9 D(6,2,3,8) 20.9959 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00079109 RMS(Int)= 0.00126437 Iteration 2 RMS(Cart)= 0.00000123 RMS(Int)= 0.00126437 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126437 Iteration 1 RMS(Cart)= 0.00046440 RMS(Int)= 0.00074250 Iteration 2 RMS(Cart)= 0.00027273 RMS(Int)= 0.00082760 Iteration 3 RMS(Cart)= 0.00016018 RMS(Int)= 0.00094233 Iteration 4 RMS(Cart)= 0.00009408 RMS(Int)= 0.00102483 Iteration 5 RMS(Cart)= 0.00005526 RMS(Int)= 0.00107723 Iteration 6 RMS(Cart)= 0.00003246 RMS(Int)= 0.00110916 Iteration 7 RMS(Cart)= 0.00001907 RMS(Int)= 0.00112828 Iteration 8 RMS(Cart)= 0.00001120 RMS(Int)= 0.00113963 Iteration 9 RMS(Cart)= 0.00000658 RMS(Int)= 0.00114633 Iteration 10 RMS(Cart)= 0.00000386 RMS(Int)= 0.00115029 Iteration 11 RMS(Cart)= 0.00000227 RMS(Int)= 0.00115261 Iteration 12 RMS(Cart)= 0.00000133 RMS(Int)= 0.00115398 Iteration 13 RMS(Cart)= 0.00000078 RMS(Int)= 0.00115478 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.617692 -0.779409 1.541320 2 6 0 -0.000387 0.003944 1.096983 3 6 0 1.428963 -0.003944 1.668343 4 1 0 1.569882 0.779409 2.415768 5 1 0 -0.500506 0.959700 1.261217 6 1 0 0.001310 -0.179014 0.020001 7 1 0 1.678070 -0.959698 2.132069 8 1 0 2.170122 0.179014 0.886950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091854 0.000000 3 C 2.192323 1.539336 0.000000 4 H 2.824899 2.192323 1.091854 0.000000 5 H 1.765416 1.091129 2.194815 2.377393 0.000000 6 H 1.748727 1.092413 2.187664 3.019717 1.757586 7 H 2.377396 2.194818 1.091129 1.765413 3.031281 8 H 3.019716 2.187663 1.092412 1.748727 2.807455 6 7 8 6 H 0.000000 7 H 2.807458 0.000000 8 H 2.362949 1.757585 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.1922909 19.7292912 19.6779722 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0821582445 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.70D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000446 -0.000708 -0.001117 Rot= 1.000000 0.000059 -0.000000 -0.000148 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8551113448 A.U. after 6 cycles NFock= 6 Conv=0.29D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000688183 0.001582641 0.001813005 2 6 0.000701175 -0.002257833 -0.001743476 3 6 0.000693873 0.002257860 -0.001746418 4 1 -0.000751225 -0.001582781 0.001787891 5 1 0.000003367 0.000117809 -0.000155956 6 1 0.000007846 -0.000151873 0.000096192 7 1 0.000105158 -0.000117858 -0.000115486 8 1 -0.000072011 0.000152035 0.000064247 ------------------------------------------------------------------- Cartesian Forces: Max 0.002257860 RMS 0.001116752 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001938735 RMS 0.000574176 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 518 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01180 0.05237 0.05308 0.05376 0.15954 Eigenvalues --- 0.16000 0.16000 0.16000 0.16118 0.16683 Eigenvalues --- 0.28278 0.34626 0.34636 0.34636 0.34636 Eigenvalues --- 0.34643 0.355921000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.18524971D-06 EMin= 1.18048350D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00355122 RMS(Int)= 0.00001015 Iteration 2 RMS(Cart)= 0.00000964 RMS(Int)= 0.00000207 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000207 Iteration 1 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06330 -0.00001 0.00000 0.00003 0.00003 2.06333 R2 2.90892 -0.00003 0.00000 -0.00032 -0.00032 2.90861 R3 2.06193 0.00008 0.00000 0.00000 0.00000 2.06194 R4 2.06436 -0.00007 0.00000 0.00005 0.00005 2.06441 R5 2.06330 -0.00001 0.00000 0.00003 0.00003 2.06333 R6 2.06194 0.00008 0.00000 0.00000 0.00000 2.06194 R7 2.06436 -0.00007 0.00000 0.00005 0.00005 2.06441 A1 1.95007 -0.00004 0.00000 -0.00005 -0.00005 1.95002 A2 1.88394 -0.00060 0.00000 0.00321 0.00320 1.88714 A3 1.85660 0.00065 0.00000 -0.00314 -0.00314 1.85345 A4 1.95435 -0.00028 0.00000 0.00158 0.00158 1.95593 A5 1.94296 0.00030 0.00000 -0.00179 -0.00179 1.94117 A6 1.87110 -0.00001 0.00000 0.00010 0.00010 1.87120 A7 1.95008 -0.00004 0.00000 -0.00005 -0.00005 1.95002 A8 1.95436 -0.00028 0.00000 0.00158 0.00158 1.95593 A9 1.94296 0.00030 0.00000 -0.00179 -0.00179 1.94117 A10 1.88393 -0.00060 0.00000 0.00321 0.00320 1.88714 A11 1.85660 0.00065 0.00000 -0.00314 -0.00314 1.85345 A12 1.87109 -0.00001 0.00000 0.00010 0.00010 1.87119 D1 -1.77151 0.00194 0.00000 0.00000 0.00000 -1.77151 D2 0.34431 0.00093 0.00000 0.00523 0.00523 0.34954 D3 2.43864 0.00094 0.00000 0.00520 0.00520 2.44384 D4 0.34431 0.00093 0.00000 0.00523 0.00523 0.34954 D5 2.46013 -0.00007 0.00000 0.01046 0.01046 2.47059 D6 -1.72872 -0.00006 0.00000 0.01043 0.01043 -1.71829 D7 2.43864 0.00094 0.00000 0.00520 0.00520 2.44384 D8 -1.72872 -0.00006 0.00000 0.01043 0.01043 -1.71829 D9 0.36562 -0.00005 0.00000 0.01040 0.01040 0.37602 Item Value Threshold Converged? Maximum Force 0.000129 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.007719 0.001800 NO RMS Displacement 0.003551 0.001200 NO Predicted change in Energy=-3.603829D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.618818 -0.778161 1.542220 2 6 0 -0.000761 0.004777 1.098159 3 6 0 1.428424 -0.004777 1.669454 4 1 0 1.570076 0.778160 2.417196 5 1 0 -0.499463 0.962128 1.257355 6 1 0 0.002306 -0.183099 0.022002 7 1 0 1.679976 -0.962126 2.128552 8 1 0 2.168022 0.183099 0.887713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091868 0.000000 3 C 2.192147 1.539168 0.000000 4 H 2.824708 2.192147 1.091868 0.000000 5 H 1.767484 1.091131 2.195786 2.379510 0.000000 6 H 1.746699 1.092438 2.186254 3.019748 1.757673 7 H 2.379513 2.195789 1.091131 1.767481 3.035077 8 H 3.019747 2.186254 1.092438 1.746699 2.803390 6 7 8 6 H 0.000000 7 H 2.803393 0.000000 8 H 2.360907 1.757672 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.1861303 19.7396730 19.6755998 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0842160975 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.70D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000480 0.000771 0.001201 Rot= 1.000000 -0.000064 -0.000000 0.000161 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8551149396 A.U. after 6 cycles NFock= 6 Conv=0.46D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000819995 0.001823672 0.002074428 2 6 0.000816136 -0.002786237 -0.002074748 3 6 0.000838943 0.002786231 -0.002065681 4 1 -0.000835905 -0.001823795 0.002068162 5 1 -0.000000083 0.000000199 -0.000000877 6 1 -0.000000777 0.000001779 -0.000000571 7 1 0.000000765 -0.000000259 -0.000000793 8 1 0.000000916 -0.000001588 0.000000081 ------------------------------------------------------------------- Cartesian Forces: Max 0.002786237 RMS 0.001324000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002278706 RMS 0.000670420 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 518 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.59D-06 DEPred=-3.60D-06 R= 9.97D-01 TightC=F SS= 1.41D+00 RLast= 2.44D-02 DXNew= 5.0454D-01 7.3234D-02 Trust test= 9.97D-01 RLast= 2.44D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01184 0.05220 0.05310 0.05394 0.15951 Eigenvalues --- 0.16000 0.16000 0.16000 0.16120 0.16684 Eigenvalues --- 0.28277 0.34626 0.34636 0.34636 0.34636 Eigenvalues --- 0.34643 0.355931000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.18365169D-02 Quartic linear search produced a step of -0.00055. Iteration 1 RMS(Cart)= 0.00001481 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06333 0.00000 -0.00000 0.00000 0.00000 2.06333 R2 2.90861 -0.00000 0.00000 -0.00000 -0.00000 2.90860 R3 2.06194 0.00000 -0.00000 0.00000 0.00000 2.06194 R4 2.06441 0.00000 -0.00000 0.00000 0.00000 2.06441 R5 2.06333 0.00000 -0.00000 0.00000 0.00000 2.06333 R6 2.06194 0.00000 -0.00000 0.00000 0.00000 2.06194 R7 2.06441 0.00000 -0.00000 0.00000 0.00000 2.06441 A1 1.95002 -0.00000 0.00000 0.00003 0.00003 1.95005 A2 1.88714 -0.00074 -0.00000 -0.00000 -0.00000 1.88714 A3 1.85345 0.00077 0.00000 -0.00000 -0.00000 1.85345 A4 1.95593 -0.00041 -0.00000 -0.00000 -0.00001 1.95592 A5 1.94117 0.00041 0.00000 -0.00000 -0.00000 1.94117 A6 1.87120 0.00000 -0.00000 -0.00002 -0.00002 1.87117 A7 1.95002 -0.00000 0.00000 0.00003 0.00003 1.95006 A8 1.95593 -0.00041 -0.00000 -0.00000 -0.00001 1.95593 A9 1.94117 0.00041 0.00000 -0.00000 -0.00000 1.94117 A10 1.88714 -0.00074 -0.00000 -0.00000 -0.00000 1.88713 A11 1.85345 0.00077 0.00000 -0.00000 -0.00000 1.85345 A12 1.87119 0.00000 -0.00000 -0.00002 -0.00002 1.87117 D1 -1.77151 0.00228 -0.00000 0.00000 0.00000 -1.77151 D2 0.34954 0.00102 -0.00000 0.00002 0.00002 0.34956 D3 2.44384 0.00103 -0.00000 -0.00001 -0.00002 2.44383 D4 0.34954 0.00102 -0.00000 0.00002 0.00002 0.34956 D5 2.47059 -0.00023 -0.00001 0.00004 0.00003 2.47062 D6 -1.71829 -0.00022 -0.00001 0.00000 -0.00000 -1.71829 D7 2.44384 0.00103 -0.00000 -0.00001 -0.00002 2.44383 D8 -1.71829 -0.00022 -0.00001 0.00000 -0.00000 -1.71829 D9 0.37602 -0.00021 -0.00001 -0.00003 -0.00003 0.37598 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000043 0.001800 YES RMS Displacement 0.000015 0.001200 YES Predicted change in Energy=-6.834013D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0919 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5392 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0911 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0924 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0919 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0911 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0924 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.728 -DE/DX = 0.0 ! ! A2 A(1,2,5) 108.1252 -DE/DX = -0.0007 ! ! A3 A(1,2,6) 106.195 -DE/DX = 0.0008 ! ! A4 A(3,2,5) 112.0666 -DE/DX = -0.0004 ! ! A5 A(3,2,6) 111.2209 -DE/DX = 0.0004 ! ! A6 A(5,2,6) 107.2116 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.728 -DE/DX = 0.0 ! ! A8 A(2,3,7) 112.0668 -DE/DX = -0.0004 ! ! A9 A(2,3,8) 111.2209 -DE/DX = 0.0004 ! ! A10 A(4,3,7) 108.1249 -DE/DX = -0.0007 ! ! A11 A(4,3,8) 106.195 -DE/DX = 0.0008 ! ! A12 A(7,3,8) 107.2115 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -101.5002 -DE/DX = 0.0023 ! ! D2 D(1,2,3,7) 20.0271 -DE/DX = 0.001 ! ! D3 D(1,2,3,8) 140.0219 -DE/DX = 0.001 ! ! D4 D(5,2,3,4) 20.0272 -DE/DX = 0.001 ! ! D5 D(5,2,3,7) 141.5545 -DE/DX = -0.0002 ! ! D6 D(5,2,3,8) -98.4507 -DE/DX = -0.0002 ! ! D7 D(6,2,3,4) 140.022 -DE/DX = 0.001 ! ! D8 D(6,2,3,7) -98.4507 -DE/DX = -0.0002 ! ! D9 D(6,2,3,8) 21.5441 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00079035 RMS(Int)= 0.00126438 Iteration 2 RMS(Cart)= 0.00000123 RMS(Int)= 0.00126438 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126438 Iteration 1 RMS(Cart)= 0.00046397 RMS(Int)= 0.00074254 Iteration 2 RMS(Cart)= 0.00027248 RMS(Int)= 0.00082764 Iteration 3 RMS(Cart)= 0.00016004 RMS(Int)= 0.00094238 Iteration 4 RMS(Cart)= 0.00009400 RMS(Int)= 0.00102488 Iteration 5 RMS(Cart)= 0.00005522 RMS(Int)= 0.00107729 Iteration 6 RMS(Cart)= 0.00003243 RMS(Int)= 0.00110923 Iteration 7 RMS(Cart)= 0.00001905 RMS(Int)= 0.00112835 Iteration 8 RMS(Cart)= 0.00001119 RMS(Int)= 0.00113970 Iteration 9 RMS(Cart)= 0.00000657 RMS(Int)= 0.00114641 Iteration 10 RMS(Cart)= 0.00000386 RMS(Int)= 0.00115036 Iteration 11 RMS(Cart)= 0.00000227 RMS(Int)= 0.00115269 Iteration 12 RMS(Cart)= 0.00000133 RMS(Int)= 0.00115406 Iteration 13 RMS(Cart)= 0.00000078 RMS(Int)= 0.00115486 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.618933 -0.776530 1.544628 2 6 0 -0.000341 0.004008 1.097099 3 6 0 1.428851 -0.004007 1.668395 4 1 0 1.568500 0.776530 2.419019 5 1 0 -0.498689 0.961409 1.257098 6 1 0 0.001226 -0.183725 0.020912 7 1 0 1.679593 -0.961407 2.127832 8 1 0 2.169555 0.183725 0.887668 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091869 0.000000 3 C 2.192151 1.539167 0.000000 4 H 2.821598 2.192151 1.091869 0.000000 5 H 1.765663 1.091131 2.194676 2.378552 0.000000 6 H 1.748634 1.092439 2.187375 3.021482 1.757669 7 H 2.378556 2.194679 1.091131 1.765660 3.033201 8 H 3.021482 2.187375 1.092438 1.748634 2.803711 6 7 8 6 H 0.000000 7 H 2.803715 0.000000 8 H 2.363882 1.757668 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.1847842 19.7338579 19.6813667 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0841029027 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.70D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000445 -0.000712 -0.001112 Rot= 1.000000 0.000059 -0.000000 -0.000149 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8551599168 A.U. after 6 cycles NFock= 6 Conv=0.29D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000698347 0.001620599 0.001840228 2 6 0.000711944 -0.002314547 -0.001771116 3 6 0.000705125 0.002314570 -0.001773875 4 1 -0.000762620 -0.001620753 0.001814628 5 1 0.000003232 0.000117068 -0.000156206 6 1 0.000007651 -0.000151322 0.000096998 7 1 0.000105447 -0.000117124 -0.000115609 8 1 -0.000072432 0.000151509 0.000064952 ------------------------------------------------------------------- Cartesian Forces: Max 0.002314570 RMS 0.001139166 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001975479 RMS 0.000584934 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 519 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01184 0.05237 0.05310 0.05378 0.15954 Eigenvalues --- 0.16000 0.16000 0.16000 0.16119 0.16684 Eigenvalues --- 0.28277 0.34626 0.34636 0.34636 0.34636 Eigenvalues --- 0.34643 0.355931000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.15017777D-06 EMin= 1.18379141D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00353630 RMS(Int)= 0.00001007 Iteration 2 RMS(Cart)= 0.00000957 RMS(Int)= 0.00000206 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000206 Iteration 1 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06333 -0.00001 0.00000 0.00003 0.00003 2.06336 R2 2.90860 -0.00003 0.00000 -0.00032 -0.00032 2.90828 R3 2.06194 0.00008 0.00000 0.00001 0.00001 2.06194 R4 2.06441 -0.00007 0.00000 0.00005 0.00005 2.06446 R5 2.06333 -0.00001 0.00000 0.00003 0.00003 2.06336 R6 2.06194 0.00008 0.00000 0.00001 0.00001 2.06195 R7 2.06441 -0.00007 0.00000 0.00005 0.00005 2.06446 A1 1.95003 -0.00004 0.00000 -0.00005 -0.00005 1.94997 A2 1.88430 -0.00061 0.00000 0.00320 0.00319 1.88749 A3 1.85641 0.00066 0.00000 -0.00313 -0.00313 1.85327 A4 1.95437 -0.00028 0.00000 0.00157 0.00157 1.95594 A5 1.94274 0.00031 0.00000 -0.00178 -0.00178 1.94095 A6 1.87119 -0.00001 0.00000 0.00010 0.00010 1.87129 A7 1.95003 -0.00004 0.00000 -0.00005 -0.00005 1.94997 A8 1.95437 -0.00028 0.00000 0.00157 0.00157 1.95594 A9 1.94274 0.00031 0.00000 -0.00178 -0.00178 1.94095 A10 1.88429 -0.00061 0.00000 0.00320 0.00319 1.88749 A11 1.85641 0.00066 0.00000 -0.00313 -0.00313 1.85327 A12 1.87119 -0.00001 0.00000 0.00010 0.00010 1.87129 D1 -1.76279 0.00198 0.00000 0.00000 0.00000 -1.76279 D2 0.35348 0.00095 0.00000 0.00521 0.00521 0.35869 D3 2.44779 0.00096 0.00000 0.00518 0.00518 2.45297 D4 0.35348 0.00095 0.00000 0.00521 0.00521 0.35869 D5 2.46975 -0.00008 0.00000 0.01042 0.01042 2.48017 D6 -1.71913 -0.00006 0.00000 0.01039 0.01039 -1.70874 D7 2.44779 0.00096 0.00000 0.00518 0.00518 2.45297 D8 -1.71913 -0.00006 0.00000 0.01039 0.01039 -1.70874 D9 0.37518 -0.00005 0.00000 0.01036 0.01036 0.38554 Item Value Threshold Converged? Maximum Force 0.000129 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.007673 0.001800 NO RMS Displacement 0.003536 0.001200 NO Predicted change in Energy=-3.586466D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.620051 -0.775280 1.545521 2 6 0 -0.000711 0.004842 1.098266 3 6 0 1.428314 -0.004841 1.669496 4 1 0 1.568694 0.775279 2.420438 5 1 0 -0.497636 0.963810 1.253245 6 1 0 0.002208 -0.187785 0.022923 7 1 0 1.681486 -0.963809 2.124315 8 1 0 2.167458 0.187785 0.888447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091883 0.000000 3 C 2.191973 1.538997 0.000000 4 H 2.821403 2.191973 1.091883 0.000000 5 H 1.767723 1.091134 2.195640 2.380673 0.000000 6 H 1.746615 1.092464 2.185967 3.021498 1.757757 7 H 2.380677 2.195643 1.091135 1.767721 3.036949 8 H 3.021497 2.185966 1.092464 1.746614 2.799646 6 7 8 6 H 0.000000 7 H 2.799650 0.000000 8 H 2.361883 1.757756 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.1785369 19.7442833 19.6790619 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0861890044 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.71D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000476 0.000772 0.001191 Rot= 1.000000 -0.000064 -0.000000 0.000161 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8551634942 A.U. after 6 cycles NFock= 6 Conv=0.46D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000829394 0.001861626 0.002098957 2 6 0.000825327 -0.002844148 -0.002099357 3 6 0.000849251 0.002844142 -0.002089853 4 1 -0.000845998 -0.001861766 0.002092418 5 1 -0.000000106 0.000000174 -0.000000872 6 1 -0.000000798 0.000001804 -0.000000569 7 1 0.000000798 -0.000000242 -0.000000808 8 1 0.000000921 -0.000001590 0.000000084 ------------------------------------------------------------------- Cartesian Forces: Max 0.002844148 RMS 0.001345901 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002313787 RMS 0.000680756 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 519 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.58D-06 DEPred=-3.59D-06 R= 9.97D-01 TightC=F SS= 1.41D+00 RLast= 2.43D-02 DXNew= 5.0454D-01 7.2940D-02 Trust test= 9.97D-01 RLast= 2.43D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01187 0.05219 0.05311 0.05396 0.15950 Eigenvalues --- 0.16000 0.16000 0.16000 0.16121 0.16686 Eigenvalues --- 0.28276 0.34626 0.34636 0.34636 0.34636 Eigenvalues --- 0.34643 0.355941000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.18700185D-02 Quartic linear search produced a step of -0.00055. Iteration 1 RMS(Cart)= 0.00001499 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06336 0.00000 -0.00000 0.00000 0.00000 2.06336 R2 2.90828 -0.00000 0.00000 -0.00000 -0.00000 2.90828 R3 2.06194 0.00000 -0.00000 0.00000 0.00000 2.06195 R4 2.06446 0.00000 -0.00000 0.00000 0.00000 2.06446 R5 2.06336 0.00000 -0.00000 0.00000 0.00000 2.06336 R6 2.06195 0.00000 -0.00000 0.00000 0.00000 2.06195 R7 2.06446 0.00000 -0.00000 0.00000 0.00000 2.06446 A1 1.94997 -0.00000 0.00000 0.00003 0.00003 1.95001 A2 1.88749 -0.00075 -0.00000 -0.00000 -0.00000 1.88749 A3 1.85327 0.00078 0.00000 -0.00000 -0.00000 1.85327 A4 1.95594 -0.00041 -0.00000 -0.00000 -0.00001 1.95593 A5 1.94095 0.00042 0.00000 -0.00000 -0.00000 1.94095 A6 1.87129 0.00000 -0.00000 -0.00002 -0.00002 1.87127 A7 1.94997 -0.00000 0.00000 0.00003 0.00003 1.95001 A8 1.95594 -0.00041 -0.00000 -0.00000 -0.00001 1.95593 A9 1.94095 0.00042 0.00000 -0.00000 -0.00000 1.94095 A10 1.88749 -0.00075 -0.00000 -0.00000 -0.00000 1.88748 A11 1.85327 0.00078 0.00000 -0.00000 -0.00000 1.85327 A12 1.87129 0.00000 -0.00000 -0.00002 -0.00002 1.87127 D1 -1.76279 0.00231 -0.00000 0.00000 0.00000 -1.76278 D2 0.35869 0.00104 -0.00000 0.00002 0.00002 0.35871 D3 2.45297 0.00105 -0.00000 -0.00001 -0.00002 2.45295 D4 0.35869 0.00104 -0.00000 0.00002 0.00002 0.35871 D5 2.48017 -0.00023 -0.00001 0.00004 0.00003 2.48020 D6 -1.70874 -0.00022 -0.00001 0.00000 -0.00000 -1.70874 D7 2.45297 0.00105 -0.00000 -0.00001 -0.00002 2.45295 D8 -1.70874 -0.00022 -0.00001 0.00000 -0.00000 -1.70874 D9 0.38554 -0.00021 -0.00001 -0.00003 -0.00003 0.38551 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000043 0.001800 YES RMS Displacement 0.000015 0.001200 YES Predicted change in Energy=-6.939580D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0919 -DE/DX = 0.0 ! ! R2 R(2,3) 1.539 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0911 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0925 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0919 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0911 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0925 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.7253 -DE/DX = 0.0 ! ! A2 A(1,2,5) 108.1453 -DE/DX = -0.0008 ! ! A3 A(1,2,6) 106.1848 -DE/DX = 0.0008 ! ! A4 A(3,2,5) 112.0669 -DE/DX = -0.0004 ! ! A5 A(3,2,6) 111.2085 -DE/DX = 0.0004 ! ! A6 A(5,2,6) 107.217 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.7253 -DE/DX = 0.0 ! ! A8 A(2,3,7) 112.0671 -DE/DX = -0.0004 ! ! A9 A(2,3,8) 111.2085 -DE/DX = 0.0004 ! ! A10 A(4,3,7) 108.1451 -DE/DX = -0.0008 ! ! A11 A(4,3,8) 106.1848 -DE/DX = 0.0008 ! ! A12 A(7,3,8) 107.2169 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -101.0002 -DE/DX = 0.0023 ! ! D2 D(1,2,3,7) 20.5514 -DE/DX = 0.001 ! ! D3 D(1,2,3,8) 140.5448 -DE/DX = 0.0011 ! ! D4 D(5,2,3,4) 20.5515 -DE/DX = 0.001 ! ! D5 D(5,2,3,7) 142.1031 -DE/DX = -0.0002 ! ! D6 D(5,2,3,8) -97.9035 -DE/DX = -0.0002 ! ! D7 D(6,2,3,4) 140.5449 -DE/DX = 0.0011 ! ! D8 D(6,2,3,7) -97.9035 -DE/DX = -0.0002 ! ! D9 D(6,2,3,8) 22.0899 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00078960 RMS(Int)= 0.00126440 Iteration 2 RMS(Cart)= 0.00000124 RMS(Int)= 0.00126440 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126440 Iteration 1 RMS(Cart)= 0.00046355 RMS(Int)= 0.00074257 Iteration 2 RMS(Cart)= 0.00027224 RMS(Int)= 0.00082768 Iteration 3 RMS(Cart)= 0.00015990 RMS(Int)= 0.00094243 Iteration 4 RMS(Cart)= 0.00009393 RMS(Int)= 0.00102494 Iteration 5 RMS(Cart)= 0.00005517 RMS(Int)= 0.00107735 Iteration 6 RMS(Cart)= 0.00003241 RMS(Int)= 0.00110930 Iteration 7 RMS(Cart)= 0.00001904 RMS(Int)= 0.00112843 Iteration 8 RMS(Cart)= 0.00001118 RMS(Int)= 0.00113978 Iteration 9 RMS(Cart)= 0.00000657 RMS(Int)= 0.00114649 Iteration 10 RMS(Cart)= 0.00000386 RMS(Int)= 0.00115044 Iteration 11 RMS(Cart)= 0.00000227 RMS(Int)= 0.00115277 Iteration 12 RMS(Cart)= 0.00000133 RMS(Int)= 0.00115414 Iteration 13 RMS(Cart)= 0.00000078 RMS(Int)= 0.00115494 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.620161 -0.773641 1.547922 2 6 0 -0.000293 0.004068 1.097209 3 6 0 1.428739 -0.004068 1.668442 4 1 0 1.567119 0.773640 2.422253 5 1 0 -0.496870 0.963088 1.252987 6 1 0 0.001133 -0.188415 0.021836 7 1 0 1.681109 -0.963086 2.123600 8 1 0 2.168986 0.188415 0.888402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091884 0.000000 3 C 2.191977 1.538995 0.000000 4 H 2.818285 2.191977 1.091884 0.000000 5 H 1.765903 1.091134 2.194531 2.379732 0.000000 6 H 1.748551 1.092464 2.187088 3.023221 1.757754 7 H 2.379735 2.194534 1.091135 1.765901 3.035079 8 H 3.023220 2.187088 1.092464 1.748551 2.799969 6 7 8 6 H 0.000000 7 H 2.799973 0.000000 8 H 2.364852 1.757753 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.1771702 19.7384526 19.6848394 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0860730000 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.71D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000443 -0.000716 -0.001108 Rot= 1.000000 0.000060 -0.000000 -0.000149 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8552092138 A.U. after 6 cycles NFock= 6 Conv=0.29D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000707760 0.001657384 0.001865542 2 6 0.000721947 -0.002369493 -0.001796853 3 6 0.000715622 0.002369512 -0.001799426 4 1 -0.000773242 -0.001657551 0.001839464 5 1 0.000003094 0.000116329 -0.000156450 6 1 0.000007453 -0.000150765 0.000097797 7 1 0.000105733 -0.000116393 -0.000115726 8 1 -0.000072848 0.000150976 0.000065654 ------------------------------------------------------------------- Cartesian Forces: Max 0.002369512 RMS 0.001160586 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002010419 RMS 0.000595168 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 520 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01187 0.05236 0.05311 0.05380 0.15954 Eigenvalues --- 0.16000 0.16000 0.16000 0.16120 0.16686 Eigenvalues --- 0.28276 0.34626 0.34636 0.34636 0.34636 Eigenvalues --- 0.34643 0.355941000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.11478097D-06 EMin= 1.18714784D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00352125 RMS(Int)= 0.00000998 Iteration 2 RMS(Cart)= 0.00000949 RMS(Int)= 0.00000204 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000204 Iteration 1 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06336 -0.00001 0.00000 0.00003 0.00003 2.06339 R2 2.90828 -0.00003 0.00000 -0.00033 -0.00033 2.90795 R3 2.06195 0.00008 0.00000 0.00001 0.00001 2.06195 R4 2.06446 -0.00007 0.00000 0.00005 0.00005 2.06451 R5 2.06336 -0.00001 0.00000 0.00003 0.00003 2.06339 R6 2.06195 0.00008 0.00000 0.00001 0.00001 2.06195 R7 2.06446 -0.00007 0.00000 0.00005 0.00005 2.06450 A1 1.94998 -0.00004 0.00000 -0.00005 -0.00006 1.94992 A2 1.88465 -0.00063 0.00000 0.00318 0.00318 1.88783 A3 1.85623 0.00067 0.00000 -0.00311 -0.00312 1.85311 A4 1.95437 -0.00029 0.00000 0.00156 0.00156 1.95594 A5 1.94252 0.00031 0.00000 -0.00178 -0.00178 1.94074 A6 1.87128 -0.00001 0.00000 0.00010 0.00010 1.87138 A7 1.94998 -0.00004 0.00000 -0.00005 -0.00006 1.94992 A8 1.95438 -0.00029 0.00000 0.00156 0.00156 1.95594 A9 1.94252 0.00031 0.00000 -0.00178 -0.00178 1.94074 A10 1.88465 -0.00063 0.00000 0.00318 0.00318 1.88783 A11 1.85623 0.00067 0.00000 -0.00311 -0.00312 1.85311 A12 1.87128 -0.00001 0.00000 0.00010 0.00010 1.87138 D1 -1.75406 0.00201 0.00000 0.00000 0.00000 -1.75406 D2 0.36263 0.00097 0.00000 0.00519 0.00519 0.36782 D3 2.45692 0.00098 0.00000 0.00516 0.00516 2.46207 D4 0.36263 0.00097 0.00000 0.00519 0.00519 0.36782 D5 2.47932 -0.00008 0.00000 0.01038 0.01038 2.48970 D6 -1.70958 -0.00007 0.00000 0.01035 0.01035 -1.69923 D7 2.45692 0.00098 0.00000 0.00516 0.00516 2.46208 D8 -1.70958 -0.00007 0.00000 0.01035 0.01035 -1.69923 D9 0.38471 -0.00006 0.00000 0.01032 0.01031 0.39502 Item Value Threshold Converged? Maximum Force 0.000129 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.007626 0.001800 NO RMS Displacement 0.003521 0.001200 NO Predicted change in Energy=-3.568932D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.621272 -0.772388 1.548808 2 6 0 -0.000658 0.004904 1.098368 3 6 0 1.428205 -0.004903 1.669534 4 1 0 1.567313 0.772388 2.423661 5 1 0 -0.495809 0.965463 1.249143 6 1 0 0.002101 -0.192451 0.023856 7 1 0 1.682990 -0.965461 2.120085 8 1 0 2.166892 0.192451 0.889197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091898 0.000000 3 C 2.191795 1.538823 0.000000 4 H 2.818086 2.191795 1.091898 0.000000 5 H 1.767956 1.091138 2.195489 2.381857 0.000000 6 H 1.746540 1.092489 2.185681 3.023221 1.757842 7 H 2.381860 2.195492 1.091138 1.767954 3.038778 8 H 3.023220 2.185680 1.092489 1.746540 2.795905 6 7 8 6 H 0.000000 7 H 2.795909 0.000000 8 H 2.362897 1.757841 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.1708418 19.7489171 19.6825996 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0881854603 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.71D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000472 0.000774 0.001181 Rot= 1.000000 -0.000065 -0.000000 0.000162 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8552127736 A.U. after 6 cycles NFock= 6 Conv=0.45D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000838036 0.001898372 0.002121575 2 6 0.000833763 -0.002900211 -0.002122054 3 6 0.000858788 0.002900205 -0.002112119 4 1 -0.000855322 -0.001898530 0.002114767 5 1 -0.000000129 0.000000150 -0.000000867 6 1 -0.000000818 0.000001828 -0.000000566 7 1 0.000000828 -0.000000224 -0.000000823 8 1 0.000000925 -0.000001591 0.000000087 ------------------------------------------------------------------- Cartesian Forces: Max 0.002900211 RMS 0.001366789 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002347048 RMS 0.000690558 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 520 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.56D-06 DEPred=-3.57D-06 R= 9.97D-01 TightC=F SS= 1.41D+00 RLast= 2.42D-02 DXNew= 5.0454D-01 7.2644D-02 Trust test= 9.97D-01 RLast= 2.42D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01190 0.05219 0.05312 0.05398 0.15950 Eigenvalues --- 0.16000 0.16000 0.16000 0.16122 0.16687 Eigenvalues --- 0.28275 0.34625 0.34636 0.34636 0.34636 Eigenvalues --- 0.34643 0.355951000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.19039797D-02 Quartic linear search produced a step of -0.00056. Iteration 1 RMS(Cart)= 0.00001515 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06339 0.00000 -0.00000 0.00000 0.00000 2.06339 R2 2.90795 -0.00000 0.00000 -0.00000 -0.00000 2.90795 R3 2.06195 -0.00000 -0.00000 0.00000 0.00000 2.06195 R4 2.06451 0.00000 -0.00000 0.00000 0.00000 2.06451 R5 2.06339 0.00000 -0.00000 0.00000 0.00000 2.06339 R6 2.06195 -0.00000 -0.00000 0.00000 0.00000 2.06195 R7 2.06450 0.00000 -0.00000 0.00000 0.00000 2.06451 A1 1.94992 -0.00000 0.00000 0.00003 0.00003 1.94996 A2 1.88783 -0.00076 -0.00000 -0.00000 -0.00000 1.88783 A3 1.85311 0.00080 0.00000 -0.00001 -0.00000 1.85311 A4 1.95594 -0.00042 -0.00000 -0.00000 -0.00001 1.95593 A5 1.94074 0.00042 0.00000 -0.00000 -0.00000 1.94074 A6 1.87138 0.00000 -0.00000 -0.00002 -0.00002 1.87136 A7 1.94992 -0.00000 0.00000 0.00003 0.00003 1.94996 A8 1.95594 -0.00042 -0.00000 -0.00000 -0.00001 1.95593 A9 1.94074 0.00042 0.00000 -0.00000 -0.00000 1.94074 A10 1.88783 -0.00076 -0.00000 -0.00000 -0.00000 1.88782 A11 1.85311 0.00080 0.00000 -0.00001 -0.00000 1.85311 A12 1.87138 0.00000 -0.00000 -0.00002 -0.00002 1.87136 D1 -1.75406 0.00235 -0.00000 0.00000 0.00000 -1.75406 D2 0.36782 0.00106 -0.00000 0.00002 0.00002 0.36784 D3 2.46207 0.00107 -0.00000 -0.00001 -0.00002 2.46206 D4 0.36782 0.00106 -0.00000 0.00002 0.00002 0.36784 D5 2.48970 -0.00024 -0.00001 0.00004 0.00003 2.48973 D6 -1.69923 -0.00023 -0.00001 0.00001 -0.00000 -1.69923 D7 2.46208 0.00107 -0.00000 -0.00001 -0.00002 2.46206 D8 -1.69923 -0.00023 -0.00001 0.00001 -0.00000 -1.69923 D9 0.39502 -0.00021 -0.00001 -0.00003 -0.00003 0.39499 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000044 0.001800 YES RMS Displacement 0.000015 0.001200 YES Predicted change in Energy=-7.039659D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0919 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5388 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0911 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0925 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0919 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0911 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0925 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.7225 -DE/DX = 0.0 ! ! A2 A(1,2,5) 108.1647 -DE/DX = -0.0008 ! ! A3 A(1,2,6) 106.1755 -DE/DX = 0.0008 ! ! A4 A(3,2,5) 112.0669 -DE/DX = -0.0004 ! ! A5 A(3,2,6) 111.1964 -DE/DX = 0.0004 ! ! A6 A(5,2,6) 107.2224 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.7224 -DE/DX = 0.0 ! ! A8 A(2,3,7) 112.0671 -DE/DX = -0.0004 ! ! A9 A(2,3,8) 111.1964 -DE/DX = 0.0004 ! ! A10 A(4,3,7) 108.1645 -DE/DX = -0.0008 ! ! A11 A(4,3,8) 106.1755 -DE/DX = 0.0008 ! ! A12 A(7,3,8) 107.2224 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -100.5002 -DE/DX = 0.0023 ! ! D2 D(1,2,3,7) 21.0745 -DE/DX = 0.0011 ! ! D3 D(1,2,3,8) 141.0665 -DE/DX = 0.0011 ! ! D4 D(5,2,3,4) 21.0747 -DE/DX = 0.0011 ! ! D5 D(5,2,3,7) 142.6494 -DE/DX = -0.0002 ! ! D6 D(5,2,3,8) -97.3587 -DE/DX = -0.0002 ! ! D7 D(6,2,3,4) 141.0665 -DE/DX = 0.0011 ! ! D8 D(6,2,3,7) -97.3588 -DE/DX = -0.0002 ! ! D9 D(6,2,3,8) 22.6332 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00078885 RMS(Int)= 0.00126443 Iteration 2 RMS(Cart)= 0.00000124 RMS(Int)= 0.00126442 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126442 Iteration 1 RMS(Cart)= 0.00046312 RMS(Int)= 0.00074261 Iteration 2 RMS(Cart)= 0.00027200 RMS(Int)= 0.00082772 Iteration 3 RMS(Cart)= 0.00015977 RMS(Int)= 0.00094247 Iteration 4 RMS(Cart)= 0.00009385 RMS(Int)= 0.00102499 Iteration 5 RMS(Cart)= 0.00005513 RMS(Int)= 0.00107742 Iteration 6 RMS(Cart)= 0.00003239 RMS(Int)= 0.00110937 Iteration 7 RMS(Cart)= 0.00001902 RMS(Int)= 0.00112850 Iteration 8 RMS(Cart)= 0.00001118 RMS(Int)= 0.00113986 Iteration 9 RMS(Cart)= 0.00000657 RMS(Int)= 0.00114657 Iteration 10 RMS(Cart)= 0.00000386 RMS(Int)= 0.00115052 Iteration 11 RMS(Cart)= 0.00000227 RMS(Int)= 0.00115285 Iteration 12 RMS(Cart)= 0.00000133 RMS(Int)= 0.00115422 Iteration 13 RMS(Cart)= 0.00000078 RMS(Int)= 0.00115503 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.621378 -0.770741 1.551202 2 6 0 -0.000241 0.004126 1.097315 3 6 0 1.428629 -0.004126 1.668483 4 1 0 1.565739 0.770740 2.425468 5 1 0 -0.495050 0.964737 1.248885 6 1 0 0.001030 -0.193084 0.022773 7 1 0 1.682618 -0.964735 2.119374 8 1 0 2.168414 0.193084 0.889151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091899 0.000000 3 C 2.191799 1.538822 0.000000 4 H 2.814958 2.191799 1.091899 0.000000 5 H 1.766136 1.091138 2.194380 2.380932 0.000000 6 H 1.748478 1.092490 2.186803 3.024932 1.757839 7 H 2.380935 2.194382 1.091138 1.766134 3.036915 8 H 3.024932 2.186802 1.092489 1.748478 2.796229 6 7 8 6 H 0.000000 7 H 2.796233 0.000000 8 H 2.365859 1.757838 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.1694556 19.7430714 19.6883873 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0880667679 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.71D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000441 -0.000720 -0.001104 Rot= 1.000000 0.000060 -0.000000 -0.000150 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8552591971 A.U. after 6 cycles NFock= 6 Conv=0.29D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000716427 0.001692959 0.001888949 2 6 0.000731187 -0.002422614 -0.001820691 3 6 0.000725361 0.002422630 -0.001823075 4 1 -0.000783089 -0.001693139 0.001862402 5 1 0.000002954 0.000115595 -0.000156689 6 1 0.000007254 -0.000150201 0.000098589 7 1 0.000106017 -0.000115665 -0.000115837 8 1 -0.000073257 0.000150436 0.000066352 ------------------------------------------------------------------- Cartesian Forces: Max 0.002422630 RMS 0.001180999 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002043540 RMS 0.000604872 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 521 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01191 0.05236 0.05312 0.05382 0.15953 Eigenvalues --- 0.16000 0.16000 0.16000 0.16121 0.16687 Eigenvalues --- 0.28275 0.34625 0.34636 0.34636 0.34636 Eigenvalues --- 0.34643 0.355951000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.07909921D-06 EMin= 1.19055019D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00350608 RMS(Int)= 0.00000990 Iteration 2 RMS(Cart)= 0.00000941 RMS(Int)= 0.00000203 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000203 Iteration 1 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06339 -0.00001 0.00000 0.00003 0.00003 2.06342 R2 2.90795 -0.00003 0.00000 -0.00033 -0.00033 2.90762 R3 2.06195 0.00008 0.00000 0.00001 0.00001 2.06196 R4 2.06451 -0.00007 0.00000 0.00005 0.00005 2.06455 R5 2.06339 -0.00001 0.00000 0.00003 0.00003 2.06342 R6 2.06195 0.00008 0.00000 0.00001 0.00001 2.06196 R7 2.06451 -0.00007 0.00000 0.00005 0.00005 2.06455 A1 1.94993 -0.00004 0.00000 -0.00005 -0.00006 1.94987 A2 1.88499 -0.00064 0.00000 0.00317 0.00317 1.88816 A3 1.85607 0.00069 0.00000 -0.00310 -0.00310 1.85296 A4 1.95437 -0.00029 0.00000 0.00156 0.00156 1.95593 A5 1.94231 0.00032 0.00000 -0.00177 -0.00177 1.94054 A6 1.87138 -0.00000 0.00000 0.00010 0.00010 1.87148 A7 1.94993 -0.00004 0.00000 -0.00005 -0.00006 1.94987 A8 1.95438 -0.00029 0.00000 0.00156 0.00156 1.95593 A9 1.94231 0.00032 0.00000 -0.00177 -0.00177 1.94054 A10 1.88499 -0.00064 0.00000 0.00317 0.00317 1.88815 A11 1.85607 0.00069 0.00000 -0.00310 -0.00310 1.85296 A12 1.87138 -0.00000 0.00000 0.00010 0.00010 1.87148 D1 -1.74533 0.00204 0.00000 0.00000 0.00000 -1.74533 D2 0.37176 0.00098 0.00000 0.00517 0.00517 0.37693 D3 2.46602 0.00099 0.00000 0.00514 0.00514 2.47116 D4 0.37176 0.00098 0.00000 0.00517 0.00517 0.37693 D5 2.48885 -0.00008 0.00000 0.01034 0.01034 2.49919 D6 -1.70007 -0.00007 0.00000 0.01030 0.01030 -1.68976 D7 2.46602 0.00099 0.00000 0.00514 0.00514 2.47116 D8 -1.70007 -0.00007 0.00000 0.01030 0.01030 -1.68977 D9 0.39419 -0.00006 0.00000 0.01027 0.01027 0.40446 Item Value Threshold Converged? Maximum Force 0.000129 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.007580 0.001800 NO RMS Displacement 0.003506 0.001200 NO Predicted change in Energy=-3.551246D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.622482 -0.769487 1.552081 2 6 0 -0.000602 0.004963 1.098465 3 6 0 1.428098 -0.004963 1.669565 4 1 0 1.565933 0.769487 2.426866 5 1 0 -0.493981 0.967086 1.245051 6 1 0 0.001985 -0.197095 0.024802 7 1 0 1.684487 -0.967084 2.115860 8 1 0 2.166324 0.197095 0.889962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091913 0.000000 3 C 2.191615 1.538648 0.000000 4 H 2.814755 2.191615 1.091913 0.000000 5 H 1.768182 1.091143 2.195331 2.383061 0.000000 6 H 1.746475 1.092514 2.185397 3.024917 1.757928 7 H 2.383064 2.195334 1.091143 1.768180 3.040567 8 H 3.024917 2.185396 1.092514 1.746475 2.792167 6 7 8 6 H 0.000000 7 H 2.792171 0.000000 8 H 2.363948 1.757927 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.1630512 19.7535704 19.6862095 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0902036878 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.71D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000468 0.000775 0.001172 Rot= 1.000000 -0.000065 -0.000000 0.000162 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8552627392 A.U. after 6 cycles NFock= 6 Conv=0.45D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000845922 0.001933877 0.002142286 2 6 0.000841447 -0.002954372 -0.002142843 3 6 0.000867555 0.002954367 -0.002132484 4 1 -0.000863877 -0.001934049 0.002135212 5 1 -0.000000151 0.000000127 -0.000000861 6 1 -0.000000838 0.000001850 -0.000000563 7 1 0.000000858 -0.000000207 -0.000000836 8 1 0.000000929 -0.000001591 0.000000089 ------------------------------------------------------------------- Cartesian Forces: Max 0.002954372 RMS 0.001386653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002378476 RMS 0.000699821 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 521 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.54D-06 DEPred=-3.55D-06 R= 9.97D-01 TightC=F SS= 1.41D+00 RLast= 2.41D-02 DXNew= 5.0454D-01 7.2345D-02 Trust test= 9.97D-01 RLast= 2.41D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01194 0.05219 0.05313 0.05400 0.15950 Eigenvalues --- 0.16000 0.16000 0.16000 0.16123 0.16689 Eigenvalues --- 0.28275 0.34625 0.34636 0.34636 0.34636 Eigenvalues --- 0.34643 0.355961000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.19383751D-02 Quartic linear search produced a step of -0.00056. Iteration 1 RMS(Cart)= 0.00001531 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06342 0.00000 -0.00000 0.00000 0.00000 2.06342 R2 2.90762 -0.00000 0.00000 -0.00000 -0.00000 2.90762 R3 2.06196 -0.00000 -0.00000 0.00000 0.00000 2.06196 R4 2.06455 0.00000 -0.00000 0.00000 0.00000 2.06455 R5 2.06342 0.00000 -0.00000 0.00000 0.00000 2.06342 R6 2.06196 -0.00000 -0.00000 0.00000 0.00000 2.06196 R7 2.06455 0.00000 -0.00000 0.00000 0.00000 2.06455 A1 1.94987 -0.00000 0.00000 0.00003 0.00003 1.94991 A2 1.88816 -0.00077 -0.00000 -0.00000 -0.00000 1.88815 A3 1.85296 0.00081 0.00000 -0.00001 -0.00000 1.85296 A4 1.95593 -0.00042 -0.00000 -0.00000 -0.00001 1.95592 A5 1.94054 0.00043 0.00000 -0.00000 -0.00000 1.94054 A6 1.87148 0.00000 -0.00000 -0.00002 -0.00002 1.87146 A7 1.94987 -0.00000 0.00000 0.00003 0.00003 1.94991 A8 1.95593 -0.00042 -0.00000 -0.00000 -0.00001 1.95593 A9 1.94054 0.00043 0.00000 -0.00000 -0.00000 1.94053 A10 1.88815 -0.00077 -0.00000 -0.00000 -0.00000 1.88815 A11 1.85296 0.00081 0.00000 -0.00001 -0.00000 1.85296 A12 1.87148 0.00000 -0.00000 -0.00002 -0.00002 1.87146 D1 -1.74533 0.00238 -0.00000 0.00000 0.00000 -1.74533 D2 0.37693 0.00107 -0.00000 0.00002 0.00002 0.37695 D3 2.47116 0.00108 -0.00000 -0.00001 -0.00002 2.47114 D4 0.37693 0.00107 -0.00000 0.00002 0.00002 0.37695 D5 2.49919 -0.00024 -0.00001 0.00004 0.00003 2.49922 D6 -1.68976 -0.00023 -0.00001 0.00001 -0.00000 -1.68976 D7 2.47116 0.00108 -0.00000 -0.00001 -0.00002 2.47114 D8 -1.68977 -0.00023 -0.00001 0.00001 -0.00000 -1.68977 D9 0.40446 -0.00022 -0.00001 -0.00003 -0.00003 0.40443 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000044 0.001800 YES RMS Displacement 0.000015 0.001200 YES Predicted change in Energy=-7.134215D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0919 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5386 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0911 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0925 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0919 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0911 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0925 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.7196 -DE/DX = 0.0 ! ! A2 A(1,2,5) 108.1835 -DE/DX = -0.0008 ! ! A3 A(1,2,6) 106.167 -DE/DX = 0.0008 ! ! A4 A(3,2,5) 112.0664 -DE/DX = -0.0004 ! ! A5 A(3,2,6) 111.1846 -DE/DX = 0.0004 ! ! A6 A(5,2,6) 107.2279 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.7195 -DE/DX = 0.0 ! ! A8 A(2,3,7) 112.0666 -DE/DX = -0.0004 ! ! A9 A(2,3,8) 111.1846 -DE/DX = 0.0004 ! ! A10 A(4,3,7) 108.1833 -DE/DX = -0.0008 ! ! A11 A(4,3,8) 106.167 -DE/DX = 0.0008 ! ! A12 A(7,3,8) 107.2279 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -100.0002 -DE/DX = 0.0024 ! ! D2 D(1,2,3,7) 21.5965 -DE/DX = 0.0011 ! ! D3 D(1,2,3,8) 141.5869 -DE/DX = 0.0011 ! ! D4 D(5,2,3,4) 21.5966 -DE/DX = 0.0011 ! ! D5 D(5,2,3,7) 143.1932 -DE/DX = -0.0002 ! ! D6 D(5,2,3,8) -96.8163 -DE/DX = -0.0002 ! ! D7 D(6,2,3,4) 141.587 -DE/DX = 0.0011 ! ! D8 D(6,2,3,7) -96.8164 -DE/DX = -0.0002 ! ! D9 D(6,2,3,8) 23.1741 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00078810 RMS(Int)= 0.00126445 Iteration 2 RMS(Cart)= 0.00000124 RMS(Int)= 0.00126445 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126445 Iteration 1 RMS(Cart)= 0.00046270 RMS(Int)= 0.00074264 Iteration 2 RMS(Cart)= 0.00027176 RMS(Int)= 0.00082775 Iteration 3 RMS(Cart)= 0.00015963 RMS(Int)= 0.00094252 Iteration 4 RMS(Cart)= 0.00009377 RMS(Int)= 0.00102505 Iteration 5 RMS(Cart)= 0.00005509 RMS(Int)= 0.00107748 Iteration 6 RMS(Cart)= 0.00003236 RMS(Int)= 0.00110944 Iteration 7 RMS(Cart)= 0.00001901 RMS(Int)= 0.00112858 Iteration 8 RMS(Cart)= 0.00001117 RMS(Int)= 0.00113994 Iteration 9 RMS(Cart)= 0.00000656 RMS(Int)= 0.00114665 Iteration 10 RMS(Cart)= 0.00000385 RMS(Int)= 0.00115061 Iteration 11 RMS(Cart)= 0.00000226 RMS(Int)= 0.00115294 Iteration 12 RMS(Cart)= 0.00000133 RMS(Int)= 0.00115431 Iteration 13 RMS(Cart)= 0.00000078 RMS(Int)= 0.00115511 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.622584 -0.767830 1.554469 2 6 0 -0.000187 0.004181 1.097416 3 6 0 1.428520 -0.004181 1.668519 4 1 0 1.564361 0.767830 2.428665 5 1 0 -0.493229 0.966357 1.244792 6 1 0 0.000919 -0.197733 0.023722 7 1 0 1.684120 -0.966355 2.115154 8 1 0 2.167840 0.197733 0.889915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091914 0.000000 3 C 2.191619 1.538647 0.000000 4 H 2.811618 2.191619 1.091914 0.000000 5 H 1.766363 1.091143 2.194222 2.382152 0.000000 6 H 1.748414 1.092515 2.186519 3.026617 1.757924 7 H 2.382155 2.194225 1.091143 1.766361 3.038710 8 H 3.026617 2.186518 1.092514 1.748414 2.792492 6 7 8 6 H 0.000000 7 H 2.792496 0.000000 8 H 2.366903 1.757924 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.1616466 19.7477101 19.6920071 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0900824203 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.71D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000440 -0.000723 -0.001100 Rot= 1.000000 0.000060 -0.000000 -0.000151 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8553098282 A.U. after 6 cycles NFock= 6 Conv=0.29D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000724349 0.001727288 0.001910453 2 6 0.000739666 -0.002473858 -0.001842632 3 6 0.000734345 0.002473871 -0.001844826 4 1 -0.000792164 -0.001727480 0.001883447 5 1 0.000002812 0.000114864 -0.000156923 6 1 0.000007053 -0.000149633 0.000099374 7 1 0.000106299 -0.000114941 -0.000115940 8 1 -0.000073661 0.000149889 0.000067047 ------------------------------------------------------------------- Cartesian Forces: Max 0.002473871 RMS 0.001200393 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002074830 RMS 0.000614043 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 522 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01194 0.05236 0.05313 0.05384 0.15953 Eigenvalues --- 0.16000 0.16000 0.16000 0.16122 0.16689 Eigenvalues --- 0.28275 0.34625 0.34636 0.34636 0.34636 Eigenvalues --- 0.34643 0.355961000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.04317375D-06 EMin= 1.19399590D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00349080 RMS(Int)= 0.00000981 Iteration 2 RMS(Cart)= 0.00000933 RMS(Int)= 0.00000201 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000201 Iteration 1 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06342 -0.00001 0.00000 0.00003 0.00003 2.06345 R2 2.90762 -0.00003 0.00000 -0.00033 -0.00033 2.90729 R3 2.06196 0.00008 0.00000 0.00001 0.00001 2.06197 R4 2.06455 -0.00007 0.00000 0.00005 0.00005 2.06460 R5 2.06342 -0.00001 0.00000 0.00003 0.00003 2.06345 R6 2.06196 0.00008 0.00000 0.00001 0.00001 2.06197 R7 2.06455 -0.00007 0.00000 0.00005 0.00005 2.06460 A1 1.94988 -0.00005 0.00000 -0.00005 -0.00006 1.94982 A2 1.88532 -0.00065 0.00000 0.00316 0.00316 1.88847 A3 1.85592 0.00070 0.00000 -0.00309 -0.00309 1.85283 A4 1.95437 -0.00030 0.00000 0.00155 0.00155 1.95591 A5 1.94210 0.00032 0.00000 -0.00177 -0.00177 1.94034 A6 1.87147 -0.00000 0.00000 0.00010 0.00010 1.87158 A7 1.94988 -0.00005 0.00000 -0.00005 -0.00006 1.94982 A8 1.95437 -0.00030 0.00000 0.00155 0.00155 1.95592 A9 1.94210 0.00032 0.00000 -0.00177 -0.00177 1.94034 A10 1.88531 -0.00065 0.00000 0.00316 0.00316 1.88847 A11 1.85592 0.00070 0.00000 -0.00309 -0.00309 1.85283 A12 1.87147 -0.00000 0.00000 0.00010 0.00010 1.87158 D1 -1.73661 0.00207 0.00000 0.00000 0.00000 -1.73661 D2 0.38087 0.00099 0.00000 0.00515 0.00515 0.38602 D3 2.47511 0.00101 0.00000 0.00511 0.00511 2.48022 D4 0.38087 0.00099 0.00000 0.00515 0.00515 0.38602 D5 2.49834 -0.00009 0.00000 0.01029 0.01030 2.50864 D6 -1.69060 -0.00007 0.00000 0.01026 0.01026 -1.68034 D7 2.47511 0.00101 0.00000 0.00511 0.00511 2.48022 D8 -1.69060 -0.00007 0.00000 0.01026 0.01026 -1.68034 D9 0.40364 -0.00006 0.00000 0.01023 0.01023 0.41386 Item Value Threshold Converged? Maximum Force 0.000129 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.007533 0.001800 NO RMS Displacement 0.003491 0.001200 NO Predicted change in Energy=-3.533430D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.623680 -0.766575 1.555341 2 6 0 -0.000543 0.005019 1.098557 3 6 0 1.427992 -0.005019 1.669591 4 1 0 1.564554 0.766575 2.430052 5 1 0 -0.492153 0.968680 1.240968 6 1 0 0.001861 -0.201719 0.025759 7 1 0 1.685977 -0.968678 2.111642 8 1 0 2.165754 0.201719 0.890742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091929 0.000000 3 C 2.191433 1.538471 0.000000 4 H 2.811412 2.191432 1.091929 0.000000 5 H 1.768400 1.091148 2.195168 2.384284 0.000000 6 H 1.746420 1.092539 2.185114 3.026587 1.758014 7 H 2.384288 2.195171 1.091148 1.768398 3.042315 8 H 3.026587 2.185114 1.092539 1.746420 2.788433 6 7 8 6 H 0.000000 7 H 2.788437 0.000000 8 H 2.365035 1.758014 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.1551717 19.7582391 19.6898887 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0922419120 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.71D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000464 0.000776 0.001162 Rot= 1.000000 -0.000065 -0.000000 0.000162 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8553133524 A.U. after 6 cycles NFock= 6 Conv=0.45D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000853057 0.001968105 0.002161096 2 6 0.000848383 -0.003006579 -0.002161729 3 6 0.000875552 0.003006575 -0.002150955 4 1 -0.000871667 -0.001968292 0.002153761 5 1 -0.000000172 0.000000104 -0.000000856 6 1 -0.000000856 0.000001869 -0.000000559 7 1 0.000000885 -0.000000190 -0.000000849 8 1 0.000000932 -0.000001592 0.000000092 ------------------------------------------------------------------- Cartesian Forces: Max 0.003006579 RMS 0.001405483 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002408060 RMS 0.000708543 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 522 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.52D-06 DEPred=-3.53D-06 R= 9.97D-01 TightC=F SS= 1.41D+00 RLast= 2.40D-02 DXNew= 5.0454D-01 7.2044D-02 Trust test= 9.97D-01 RLast= 2.40D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01197 0.05218 0.05315 0.05402 0.15949 Eigenvalues --- 0.16000 0.16000 0.16000 0.16124 0.16690 Eigenvalues --- 0.28274 0.34625 0.34636 0.34636 0.34636 Eigenvalues --- 0.34643 0.355971000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.19731795D-02 Quartic linear search produced a step of -0.00056. Iteration 1 RMS(Cart)= 0.00001545 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06345 0.00000 -0.00000 0.00000 0.00000 2.06345 R2 2.90729 -0.00000 0.00000 -0.00000 -0.00000 2.90729 R3 2.06197 -0.00000 -0.00000 0.00000 0.00000 2.06197 R4 2.06460 0.00000 -0.00000 0.00000 0.00000 2.06460 R5 2.06345 0.00000 -0.00000 0.00000 0.00000 2.06345 R6 2.06197 -0.00000 -0.00000 0.00000 -0.00000 2.06197 R7 2.06460 0.00000 -0.00000 0.00000 0.00000 2.06460 A1 1.94982 -0.00000 0.00000 0.00003 0.00003 1.94986 A2 1.88847 -0.00078 -0.00000 -0.00000 -0.00000 1.88847 A3 1.85283 0.00082 0.00000 -0.00001 -0.00000 1.85283 A4 1.95591 -0.00043 -0.00000 -0.00000 -0.00001 1.95591 A5 1.94034 0.00043 0.00000 -0.00000 -0.00000 1.94033 A6 1.87158 0.00000 -0.00000 -0.00002 -0.00002 1.87155 A7 1.94982 -0.00000 0.00000 0.00003 0.00003 1.94986 A8 1.95592 -0.00043 -0.00000 -0.00000 -0.00001 1.95591 A9 1.94034 0.00043 0.00000 -0.00000 -0.00000 1.94033 A10 1.88847 -0.00078 -0.00000 -0.00000 -0.00000 1.88847 A11 1.85283 0.00082 0.00000 -0.00001 -0.00000 1.85283 A12 1.87158 0.00000 -0.00000 -0.00002 -0.00002 1.87155 D1 -1.73661 0.00241 -0.00000 0.00000 0.00000 -1.73660 D2 0.38602 0.00108 -0.00000 0.00002 0.00002 0.38603 D3 2.48022 0.00109 -0.00000 -0.00001 -0.00002 2.48020 D4 0.38602 0.00108 -0.00000 0.00002 0.00002 0.38604 D5 2.50864 -0.00024 -0.00001 0.00004 0.00003 2.50867 D6 -1.68034 -0.00023 -0.00001 0.00001 -0.00000 -1.68034 D7 2.48022 0.00109 -0.00000 -0.00001 -0.00002 2.48020 D8 -1.68034 -0.00023 -0.00001 0.00001 -0.00000 -1.68034 D9 0.41386 -0.00022 -0.00001 -0.00003 -0.00003 0.41383 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000045 0.001800 YES RMS Displacement 0.000015 0.001200 YES Predicted change in Energy=-7.223215D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0919 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5385 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0911 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0925 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0919 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0911 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0925 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.7166 -DE/DX = 0.0 ! ! A2 A(1,2,5) 108.2016 -DE/DX = -0.0008 ! ! A3 A(1,2,6) 106.1594 -DE/DX = 0.0008 ! ! A4 A(3,2,5) 112.0656 -DE/DX = -0.0004 ! ! A5 A(3,2,6) 111.173 -DE/DX = 0.0004 ! ! A6 A(5,2,6) 107.2334 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.7165 -DE/DX = 0.0 ! ! A8 A(2,3,7) 112.0658 -DE/DX = -0.0004 ! ! A9 A(2,3,8) 111.173 -DE/DX = 0.0004 ! ! A10 A(4,3,7) 108.2014 -DE/DX = -0.0008 ! ! A11 A(4,3,8) 106.1594 -DE/DX = 0.0008 ! ! A12 A(7,3,8) 107.2334 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -99.5002 -DE/DX = 0.0024 ! ! D2 D(1,2,3,7) 22.1172 -DE/DX = 0.0011 ! ! D3 D(1,2,3,8) 142.1062 -DE/DX = 0.0011 ! ! D4 D(5,2,3,4) 22.1173 -DE/DX = 0.0011 ! ! D5 D(5,2,3,7) 143.7346 -DE/DX = -0.0002 ! ! D6 D(5,2,3,8) -96.2764 -DE/DX = -0.0002 ! ! D7 D(6,2,3,4) 142.1062 -DE/DX = 0.0011 ! ! D8 D(6,2,3,7) -96.2765 -DE/DX = -0.0002 ! ! D9 D(6,2,3,8) 23.7125 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00078735 RMS(Int)= 0.00126447 Iteration 2 RMS(Cart)= 0.00000124 RMS(Int)= 0.00126447 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126447 Iteration 1 RMS(Cart)= 0.00046227 RMS(Int)= 0.00074268 Iteration 2 RMS(Cart)= 0.00027152 RMS(Int)= 0.00082780 Iteration 3 RMS(Cart)= 0.00015949 RMS(Int)= 0.00094257 Iteration 4 RMS(Cart)= 0.00009370 RMS(Int)= 0.00102511 Iteration 5 RMS(Cart)= 0.00005504 RMS(Int)= 0.00107755 Iteration 6 RMS(Cart)= 0.00003234 RMS(Int)= 0.00110951 Iteration 7 RMS(Cart)= 0.00001900 RMS(Int)= 0.00112865 Iteration 8 RMS(Cart)= 0.00001116 RMS(Int)= 0.00114002 Iteration 9 RMS(Cart)= 0.00000656 RMS(Int)= 0.00114673 Iteration 10 RMS(Cart)= 0.00000385 RMS(Int)= 0.00115069 Iteration 11 RMS(Cart)= 0.00000226 RMS(Int)= 0.00115302 Iteration 12 RMS(Cart)= 0.00000133 RMS(Int)= 0.00115439 Iteration 13 RMS(Cart)= 0.00000078 RMS(Int)= 0.00115520 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.623777 -0.764910 1.557721 2 6 0 -0.000130 0.004234 1.097512 3 6 0 1.428413 -0.004234 1.668549 4 1 0 1.562983 0.764910 2.431844 5 1 0 -0.491408 0.967947 1.240708 6 1 0 0.000799 -0.202359 0.024683 7 1 0 1.685616 -0.967945 2.110940 8 1 0 2.167265 0.202360 0.890694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091930 0.000000 3 C 2.191437 1.538470 0.000000 4 H 2.808267 2.191436 1.091929 0.000000 5 H 1.766582 1.091148 2.194059 2.383391 0.000000 6 H 1.748360 1.092539 2.186237 3.028276 1.758011 7 H 2.383395 2.194062 1.091148 1.766580 3.040464 8 H 3.028275 2.186236 1.092539 1.748360 2.788759 6 7 8 6 H 0.000000 7 H 2.788763 0.000000 8 H 2.367984 1.758010 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.1537497 19.7523648 19.6956958 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0921181921 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.71D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000438 -0.000727 -0.001096 Rot= 1.000000 0.000061 -0.000000 -0.000152 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8553610678 A.U. after 6 cycles NFock= 6 Conv=0.29D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000731529 0.001760339 0.001930061 2 6 0.000747388 -0.002523172 -0.001862684 3 6 0.000742573 0.002523181 -0.001864687 4 1 -0.000800468 -0.001760541 0.001902608 5 1 0.000002667 0.000114138 -0.000157153 6 1 0.000006850 -0.000149059 0.000100154 7 1 0.000106578 -0.000114220 -0.000116037 8 1 -0.000074059 0.000149335 0.000067738 ------------------------------------------------------------------- Cartesian Forces: Max 0.002523181 RMS 0.001218760 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002104276 RMS 0.000622677 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 523 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01197 0.05235 0.05315 0.05386 0.15953 Eigenvalues --- 0.16000 0.16000 0.16000 0.16123 0.16690 Eigenvalues --- 0.28274 0.34625 0.34636 0.34636 0.34636 Eigenvalues --- 0.34643 0.355971000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.00704225D-06 EMin= 1.19748244D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00347544 RMS(Int)= 0.00000972 Iteration 2 RMS(Cart)= 0.00000925 RMS(Int)= 0.00000199 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000199 Iteration 1 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06345 -0.00001 0.00000 0.00003 0.00003 2.06348 R2 2.90729 -0.00003 0.00000 -0.00034 -0.00034 2.90695 R3 2.06197 0.00008 0.00000 0.00001 0.00001 2.06198 R4 2.06460 -0.00007 0.00000 0.00005 0.00005 2.06465 R5 2.06345 -0.00001 0.00000 0.00003 0.00003 2.06348 R6 2.06197 0.00008 0.00000 0.00001 0.00001 2.06198 R7 2.06460 -0.00007 0.00000 0.00005 0.00005 2.06464 A1 1.94983 -0.00005 0.00000 -0.00006 -0.00006 1.94977 A2 1.88563 -0.00066 0.00000 0.00315 0.00314 1.88878 A3 1.85579 0.00071 0.00000 -0.00307 -0.00308 1.85271 A4 1.95435 -0.00030 0.00000 0.00154 0.00154 1.95589 A5 1.94190 0.00033 0.00000 -0.00176 -0.00176 1.94014 A6 1.87157 -0.00000 0.00000 0.00010 0.00010 1.87167 A7 1.94983 -0.00005 0.00000 -0.00006 -0.00006 1.94977 A8 1.95436 -0.00030 0.00000 0.00154 0.00154 1.95590 A9 1.94190 0.00033 0.00000 -0.00176 -0.00176 1.94014 A10 1.88563 -0.00066 0.00000 0.00315 0.00314 1.88877 A11 1.85579 0.00071 0.00000 -0.00307 -0.00308 1.85271 A12 1.87157 -0.00000 0.00000 0.00010 0.00010 1.87167 D1 -1.72788 0.00210 0.00000 0.00000 0.00000 -1.72788 D2 0.38996 0.00101 0.00000 0.00513 0.00513 0.39508 D3 2.48417 0.00102 0.00000 0.00509 0.00509 2.48926 D4 0.38996 0.00101 0.00000 0.00513 0.00513 0.39509 D5 2.50779 -0.00009 0.00000 0.01025 0.01025 2.51805 D6 -1.68118 -0.00008 0.00000 0.01022 0.01022 -1.67096 D7 2.48417 0.00102 0.00000 0.00509 0.00509 2.48926 D8 -1.68118 -0.00008 0.00000 0.01022 0.01022 -1.67096 D9 0.41303 -0.00006 0.00000 0.01018 0.01018 0.42322 Item Value Threshold Converged? Maximum Force 0.000130 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.007485 0.001800 NO RMS Displacement 0.003475 0.001200 NO Predicted change in Energy=-3.515502D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.624866 -0.763654 1.558585 2 6 0 -0.000481 0.005072 1.098644 3 6 0 1.427887 -0.005072 1.669612 4 1 0 1.563176 0.763654 2.433221 5 1 0 -0.490325 0.970244 1.236894 6 1 0 0.001726 -0.206320 0.026729 7 1 0 1.687460 -0.970242 2.107431 8 1 0 2.165183 0.206321 0.891536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091944 0.000000 3 C 2.191248 1.538292 0.000000 4 H 2.808057 2.191247 1.091944 0.000000 5 H 1.768612 1.091154 2.195000 2.385528 0.000000 6 H 1.746375 1.092563 2.184834 3.028231 1.758101 7 H 2.385532 2.195002 1.091154 1.768610 3.044022 8 H 3.028230 2.184833 1.092563 1.746374 2.784703 6 7 8 6 H 0.000000 7 H 2.784708 0.000000 8 H 2.366159 1.758101 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.1472096 19.7629192 19.6936340 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0942983706 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.71D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000460 0.000777 0.001152 Rot= 1.000000 -0.000065 -0.000000 0.000162 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8553645741 A.U. after 6 cycles NFock= 6 Conv=0.45D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000859446 0.002001024 0.002178014 2 6 0.000854576 -0.003056783 -0.002178723 3 6 0.000882781 0.003056779 -0.002167542 4 1 -0.000878692 -0.002001224 0.002170422 5 1 -0.000000191 0.000000081 -0.000000851 6 1 -0.000000874 0.000001885 -0.000000555 7 1 0.000000911 -0.000000172 -0.000000859 8 1 0.000000935 -0.000001592 0.000000094 ------------------------------------------------------------------- Cartesian Forces: Max 0.003056783 RMS 0.001423270 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002435792 RMS 0.000716720 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 523 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.51D-06 DEPred=-3.52D-06 R= 9.97D-01 TightC=F SS= 1.41D+00 RLast= 2.39D-02 DXNew= 5.0454D-01 7.1742D-02 Trust test= 9.97D-01 RLast= 2.39D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01201 0.05218 0.05316 0.05404 0.15949 Eigenvalues --- 0.16000 0.16000 0.16000 0.16125 0.16692 Eigenvalues --- 0.28273 0.34625 0.34636 0.34636 0.34636 Eigenvalues --- 0.34643 0.355971000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.20083705D-02 Quartic linear search produced a step of -0.00056. Iteration 1 RMS(Cart)= 0.00001558 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06348 0.00000 -0.00000 0.00000 0.00000 2.06348 R2 2.90695 -0.00000 0.00000 -0.00000 -0.00000 2.90695 R3 2.06198 -0.00000 -0.00000 -0.00000 -0.00000 2.06198 R4 2.06465 0.00000 -0.00000 0.00000 0.00000 2.06465 R5 2.06348 0.00000 -0.00000 0.00000 0.00000 2.06348 R6 2.06198 -0.00000 -0.00000 -0.00000 -0.00000 2.06198 R7 2.06464 0.00000 -0.00000 0.00000 0.00000 2.06465 A1 1.94977 -0.00000 0.00000 0.00003 0.00003 1.94980 A2 1.88878 -0.00079 -0.00000 -0.00000 -0.00000 1.88877 A3 1.85271 0.00083 0.00000 -0.00001 -0.00000 1.85271 A4 1.95589 -0.00043 -0.00000 -0.00000 -0.00001 1.95589 A5 1.94014 0.00044 0.00000 -0.00000 -0.00000 1.94014 A6 1.87167 0.00000 -0.00000 -0.00002 -0.00002 1.87165 A7 1.94977 -0.00000 0.00000 0.00003 0.00003 1.94980 A8 1.95590 -0.00043 -0.00000 -0.00000 -0.00001 1.95589 A9 1.94014 0.00044 0.00000 -0.00000 -0.00000 1.94014 A10 1.88877 -0.00079 -0.00000 -0.00000 -0.00000 1.88877 A11 1.85271 0.00083 0.00000 -0.00001 -0.00000 1.85271 A12 1.87167 0.00000 -0.00000 -0.00002 -0.00002 1.87165 D1 -1.72788 0.00244 -0.00000 0.00000 0.00000 -1.72788 D2 0.39508 0.00110 -0.00000 0.00002 0.00002 0.39510 D3 2.48926 0.00111 -0.00000 -0.00001 -0.00002 2.48924 D4 0.39509 0.00110 -0.00000 0.00002 0.00002 0.39510 D5 2.51805 -0.00025 -0.00001 0.00004 0.00003 2.51808 D6 -1.67096 -0.00023 -0.00001 0.00001 -0.00000 -1.67096 D7 2.48926 0.00111 -0.00000 -0.00001 -0.00002 2.48924 D8 -1.67096 -0.00023 -0.00001 0.00001 -0.00000 -1.67096 D9 0.42322 -0.00022 -0.00001 -0.00003 -0.00003 0.42318 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000045 0.001800 YES RMS Displacement 0.000016 0.001200 YES Predicted change in Energy=-7.306640D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0919 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5383 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0912 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0926 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0919 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0912 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0926 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.7135 -DE/DX = 0.0 ! ! A2 A(1,2,5) 108.219 -DE/DX = -0.0008 ! ! A3 A(1,2,6) 106.1526 -DE/DX = 0.0008 ! ! A4 A(3,2,5) 112.0644 -DE/DX = -0.0004 ! ! A5 A(3,2,6) 111.1618 -DE/DX = 0.0004 ! ! A6 A(5,2,6) 107.239 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.7134 -DE/DX = 0.0 ! ! A8 A(2,3,7) 112.0646 -DE/DX = -0.0004 ! ! A9 A(2,3,8) 111.1618 -DE/DX = 0.0004 ! ! A10 A(4,3,7) 108.2188 -DE/DX = -0.0008 ! ! A11 A(4,3,8) 106.1526 -DE/DX = 0.0008 ! ! A12 A(7,3,8) 107.239 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -99.0002 -DE/DX = 0.0024 ! ! D2 D(1,2,3,7) 22.6366 -DE/DX = 0.0011 ! ! D3 D(1,2,3,8) 142.6241 -DE/DX = 0.0011 ! ! D4 D(5,2,3,4) 22.6367 -DE/DX = 0.0011 ! ! D5 D(5,2,3,7) 144.2735 -DE/DX = -0.0002 ! ! D6 D(5,2,3,8) -95.7389 -DE/DX = -0.0002 ! ! D7 D(6,2,3,4) 142.6241 -DE/DX = 0.0011 ! ! D8 D(6,2,3,7) -95.7391 -DE/DX = -0.0002 ! ! D9 D(6,2,3,8) 24.2484 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00078660 RMS(Int)= 0.00126449 Iteration 2 RMS(Cart)= 0.00000125 RMS(Int)= 0.00126449 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126449 Iteration 1 RMS(Cart)= 0.00046184 RMS(Int)= 0.00074272 Iteration 2 RMS(Cart)= 0.00027128 RMS(Int)= 0.00082784 Iteration 3 RMS(Cart)= 0.00015936 RMS(Int)= 0.00094262 Iteration 4 RMS(Cart)= 0.00009362 RMS(Int)= 0.00102517 Iteration 5 RMS(Cart)= 0.00005500 RMS(Int)= 0.00107762 Iteration 6 RMS(Cart)= 0.00003231 RMS(Int)= 0.00110959 Iteration 7 RMS(Cart)= 0.00001898 RMS(Int)= 0.00112873 Iteration 8 RMS(Cart)= 0.00001115 RMS(Int)= 0.00114010 Iteration 9 RMS(Cart)= 0.00000655 RMS(Int)= 0.00114682 Iteration 10 RMS(Cart)= 0.00000385 RMS(Int)= 0.00115078 Iteration 11 RMS(Cart)= 0.00000226 RMS(Int)= 0.00115311 Iteration 12 RMS(Cart)= 0.00000133 RMS(Int)= 0.00115448 Iteration 13 RMS(Cart)= 0.00000078 RMS(Int)= 0.00115528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.624959 -0.761980 1.560959 2 6 0 -0.000070 0.004283 1.097603 3 6 0 1.428307 -0.004283 1.668573 4 1 0 1.561607 0.761980 2.435004 5 1 0 -0.489587 0.969508 1.236634 6 1 0 0.000669 -0.206965 0.025656 7 1 0 1.687105 -0.969506 2.106734 8 1 0 2.166688 0.206965 0.891488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091945 0.000000 3 C 2.191252 1.538291 0.000000 4 H 2.804903 2.191251 1.091945 0.000000 5 H 1.766794 1.091154 2.193891 2.384650 0.000000 6 H 1.748315 1.092564 2.185957 3.029908 1.758098 7 H 2.384654 2.193894 1.091154 1.766792 3.042177 8 H 3.029907 2.185956 1.092563 1.748315 2.785031 6 7 8 6 H 0.000000 7 H 2.785035 0.000000 8 H 2.369102 1.758097 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.1457712 19.7570313 19.6994502 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0941723127 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.71D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000436 -0.000731 -0.001092 Rot= 1.000000 0.000061 -0.000000 -0.000153 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8554128770 A.U. after 6 cycles NFock= 6 Conv=0.29D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000737974 0.001792079 0.001947782 2 6 0.000754359 -0.002570507 -0.001880853 3 6 0.000750049 0.002570511 -0.001882665 4 1 -0.000808004 -0.001792289 0.001919892 5 1 0.000002521 0.000113416 -0.000157379 6 1 0.000006645 -0.000148482 0.000100926 7 1 0.000106854 -0.000113503 -0.000116128 8 1 -0.000074450 0.000148774 0.000068425 ------------------------------------------------------------------- Cartesian Forces: Max 0.002570511 RMS 0.001236088 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002131871 RMS 0.000630770 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 524 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01201 0.05235 0.05316 0.05388 0.15953 Eigenvalues --- 0.16000 0.16000 0.16000 0.16124 0.16692 Eigenvalues --- 0.28273 0.34625 0.34636 0.34636 0.34636 Eigenvalues --- 0.34643 0.355971000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.97074233D-06 EMin= 1.20100759D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00346000 RMS(Int)= 0.00000964 Iteration 2 RMS(Cart)= 0.00000917 RMS(Int)= 0.00000198 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000198 Iteration 1 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06348 -0.00001 0.00000 0.00003 0.00003 2.06350 R2 2.90695 -0.00003 0.00000 -0.00034 -0.00034 2.90661 R3 2.06198 0.00008 0.00000 0.00001 0.00001 2.06199 R4 2.06465 -0.00007 0.00000 0.00004 0.00004 2.06469 R5 2.06348 -0.00001 0.00000 0.00003 0.00003 2.06350 R6 2.06198 0.00008 0.00000 0.00001 0.00001 2.06199 R7 2.06465 -0.00007 0.00000 0.00004 0.00004 2.06469 A1 1.94977 -0.00005 0.00000 -0.00006 -0.00006 1.94971 A2 1.88594 -0.00067 0.00000 0.00313 0.00313 1.88907 A3 1.85567 0.00072 0.00000 -0.00306 -0.00306 1.85261 A4 1.95433 -0.00031 0.00000 0.00154 0.00154 1.95587 A5 1.94171 0.00033 0.00000 -0.00176 -0.00176 1.93995 A6 1.87167 -0.00000 0.00000 0.00010 0.00010 1.87177 A7 1.94977 -0.00005 0.00000 -0.00006 -0.00006 1.94971 A8 1.95433 -0.00031 0.00000 0.00154 0.00154 1.95587 A9 1.94171 0.00033 0.00000 -0.00176 -0.00176 1.93995 A10 1.88594 -0.00067 0.00000 0.00313 0.00313 1.88907 A11 1.85567 0.00072 0.00000 -0.00306 -0.00306 1.85261 A12 1.87167 -0.00000 0.00000 0.00010 0.00010 1.87177 D1 -1.71915 0.00213 0.00000 0.00000 0.00000 -1.71915 D2 0.39902 0.00102 0.00000 0.00510 0.00511 0.40413 D3 2.49321 0.00103 0.00000 0.00507 0.00507 2.49828 D4 0.39902 0.00102 0.00000 0.00510 0.00511 0.40413 D5 2.51720 -0.00009 0.00000 0.01021 0.01021 2.52741 D6 -1.67180 -0.00008 0.00000 0.01018 0.01017 -1.66162 D7 2.49321 0.00103 0.00000 0.00507 0.00507 2.49828 D8 -1.67180 -0.00008 0.00000 0.01017 0.01017 -1.66163 D9 0.42239 -0.00007 0.00000 0.01014 0.01014 0.43253 Item Value Threshold Converged? Maximum Force 0.000130 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.007438 0.001800 NO RMS Displacement 0.003460 0.001200 NO Predicted change in Energy=-3.497481D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.626040 -0.760722 1.561816 2 6 0 -0.000417 0.005123 1.098726 3 6 0 1.427784 -0.005123 1.669627 4 1 0 1.561800 0.760722 2.436371 5 1 0 -0.488497 0.971779 1.232830 6 1 0 0.001583 -0.210901 0.027709 7 1 0 1.688937 -0.971777 2.103226 8 1 0 2.164611 0.210901 0.892346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091960 0.000000 3 C 2.191061 1.538112 0.000000 4 H 2.804690 2.191060 1.091960 0.000000 5 H 1.768816 1.091160 2.194826 2.386791 0.000000 6 H 1.746339 1.092587 2.184556 3.029848 1.758188 7 H 2.386795 2.194828 1.091160 1.768814 3.045688 8 H 3.029848 2.184555 1.092587 1.746338 2.780979 6 7 8 6 H 0.000000 7 H 2.780983 0.000000 8 H 2.367319 1.758188 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.1391713 19.7676069 19.6974422 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0963713135 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.71D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000457 0.000778 0.001143 Rot= 1.000000 -0.000065 -0.000000 0.000162 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8554163653 A.U. after 6 cycles NFock= 6 Conv=0.45D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000865092 0.002032605 0.002193050 2 6 0.000860031 -0.003104936 -0.002193832 3 6 0.000889246 0.003104933 -0.002182256 4 1 -0.000884957 -0.002032814 0.002185207 5 1 -0.000000210 0.000000060 -0.000000847 6 1 -0.000000891 0.000001899 -0.000000551 7 1 0.000000936 -0.000000154 -0.000000868 8 1 0.000000937 -0.000001593 0.000000096 ------------------------------------------------------------------- Cartesian Forces: Max 0.003104936 RMS 0.001440005 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002461663 RMS 0.000724350 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 524 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.49D-06 DEPred=-3.50D-06 R= 9.97D-01 TightC=F SS= 1.41D+00 RLast= 2.38D-02 DXNew= 5.0454D-01 7.1438D-02 Trust test= 9.97D-01 RLast= 2.38D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01204 0.05218 0.05317 0.05406 0.15949 Eigenvalues --- 0.16000 0.16000 0.16000 0.16126 0.16693 Eigenvalues --- 0.28272 0.34625 0.34636 0.34636 0.34636 Eigenvalues --- 0.34643 0.355981000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.20439244D-02 Quartic linear search produced a step of -0.00055. Iteration 1 RMS(Cart)= 0.00001570 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06350 0.00000 -0.00000 0.00000 0.00000 2.06351 R2 2.90661 -0.00000 0.00000 -0.00000 -0.00000 2.90661 R3 2.06199 -0.00000 -0.00000 -0.00000 -0.00000 2.06199 R4 2.06469 0.00000 -0.00000 0.00000 0.00000 2.06469 R5 2.06350 0.00000 -0.00000 0.00000 0.00000 2.06350 R6 2.06199 -0.00000 -0.00000 -0.00000 -0.00000 2.06199 R7 2.06469 0.00000 -0.00000 0.00000 0.00000 2.06469 A1 1.94971 -0.00000 0.00000 0.00003 0.00003 1.94975 A2 1.88907 -0.00080 -0.00000 -0.00000 -0.00000 1.88906 A3 1.85261 0.00084 0.00000 -0.00001 -0.00000 1.85261 A4 1.95587 -0.00044 -0.00000 -0.00000 -0.00001 1.95586 A5 1.93995 0.00044 0.00000 -0.00000 -0.00000 1.93995 A6 1.87177 0.00000 -0.00000 -0.00002 -0.00002 1.87175 A7 1.94971 -0.00000 0.00000 0.00003 0.00003 1.94975 A8 1.95587 -0.00044 -0.00000 -0.00000 -0.00001 1.95586 A9 1.93995 0.00044 0.00000 -0.00000 -0.00000 1.93995 A10 1.88907 -0.00080 -0.00000 -0.00000 -0.00000 1.88906 A11 1.85261 0.00084 0.00000 -0.00001 -0.00000 1.85261 A12 1.87177 0.00000 -0.00000 -0.00002 -0.00002 1.87175 D1 -1.71915 0.00246 -0.00000 0.00000 0.00000 -1.71915 D2 0.40413 0.00111 -0.00000 0.00002 0.00002 0.40415 D3 2.49828 0.00112 -0.00000 -0.00001 -0.00002 2.49826 D4 0.40413 0.00111 -0.00000 0.00002 0.00002 0.40415 D5 2.52741 -0.00025 -0.00001 0.00004 0.00003 2.52744 D6 -1.66162 -0.00024 -0.00001 0.00001 -0.00000 -1.66162 D7 2.49828 0.00112 -0.00000 -0.00001 -0.00002 2.49826 D8 -1.66163 -0.00024 -0.00001 0.00001 -0.00000 -1.66163 D9 0.43253 -0.00022 -0.00001 -0.00003 -0.00003 0.43249 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000046 0.001800 YES RMS Displacement 0.000016 0.001200 YES Predicted change in Energy=-7.384465D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.092 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5381 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0912 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0926 -DE/DX = 0.0 ! ! R5 R(3,4) 1.092 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0912 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0926 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.7103 -DE/DX = 0.0 ! ! A2 A(1,2,5) 108.2356 -DE/DX = -0.0008 ! ! A3 A(1,2,6) 106.1467 -DE/DX = 0.0008 ! ! A4 A(3,2,5) 112.0629 -DE/DX = -0.0004 ! ! A5 A(3,2,6) 111.1509 -DE/DX = 0.0004 ! ! A6 A(5,2,6) 107.2445 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.7102 -DE/DX = 0.0 ! ! A8 A(2,3,7) 112.0631 -DE/DX = -0.0004 ! ! A9 A(2,3,8) 111.1508 -DE/DX = 0.0004 ! ! A10 A(4,3,7) 108.2355 -DE/DX = -0.0008 ! ! A11 A(4,3,8) 106.1467 -DE/DX = 0.0008 ! ! A12 A(7,3,8) 107.2446 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -98.5002 -DE/DX = 0.0025 ! ! D2 D(1,2,3,7) 23.1549 -DE/DX = 0.0011 ! ! D3 D(1,2,3,8) 143.1409 -DE/DX = 0.0011 ! ! D4 D(5,2,3,4) 23.155 -DE/DX = 0.0011 ! ! D5 D(5,2,3,7) 144.81 -DE/DX = -0.0002 ! ! D6 D(5,2,3,8) -95.204 -DE/DX = -0.0002 ! ! D7 D(6,2,3,4) 143.1409 -DE/DX = 0.0011 ! ! D8 D(6,2,3,7) -95.2041 -DE/DX = -0.0002 ! ! D9 D(6,2,3,8) 24.7819 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00078585 RMS(Int)= 0.00126451 Iteration 2 RMS(Cart)= 0.00000125 RMS(Int)= 0.00126451 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126451 Iteration 1 RMS(Cart)= 0.00046142 RMS(Int)= 0.00074276 Iteration 2 RMS(Cart)= 0.00027104 RMS(Int)= 0.00082788 Iteration 3 RMS(Cart)= 0.00015922 RMS(Int)= 0.00094268 Iteration 4 RMS(Cart)= 0.00009354 RMS(Int)= 0.00102523 Iteration 5 RMS(Cart)= 0.00005496 RMS(Int)= 0.00107769 Iteration 6 RMS(Cart)= 0.00003229 RMS(Int)= 0.00110967 Iteration 7 RMS(Cart)= 0.00001897 RMS(Int)= 0.00112881 Iteration 8 RMS(Cart)= 0.00001115 RMS(Int)= 0.00114018 Iteration 9 RMS(Cart)= 0.00000655 RMS(Int)= 0.00114690 Iteration 10 RMS(Cart)= 0.00000385 RMS(Int)= 0.00115086 Iteration 11 RMS(Cart)= 0.00000226 RMS(Int)= 0.00115320 Iteration 12 RMS(Cart)= 0.00000133 RMS(Int)= 0.00115457 Iteration 13 RMS(Cart)= 0.00000078 RMS(Int)= 0.00115537 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.626129 -0.759040 1.564182 2 6 0 -0.000007 0.004330 1.097689 3 6 0 1.428202 -0.004330 1.668593 4 1 0 1.560233 0.759040 2.438146 5 1 0 -0.487766 0.971040 1.232570 6 1 0 0.000530 -0.211549 0.026641 7 1 0 1.688588 -0.971038 2.102534 8 1 0 2.166110 0.211550 0.892297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091961 0.000000 3 C 2.191065 1.538111 0.000000 4 H 2.801527 2.191064 1.091961 0.000000 5 H 1.766999 1.091160 2.193717 2.385929 0.000000 6 H 1.748280 1.092588 2.185679 3.031513 1.758185 7 H 2.385933 2.193720 1.091160 1.766997 3.043849 8 H 3.031513 2.185678 1.092587 1.748280 2.781307 6 7 8 6 H 0.000000 7 H 2.781312 0.000000 8 H 2.370255 1.758185 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.1377177 19.7617059 19.7032672 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0962430359 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.71D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000435 -0.000734 -0.001087 Rot= 1.000000 0.000061 -0.000000 -0.000153 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8554652164 A.U. after 6 cycles NFock= 6 Conv=0.29D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000743688 0.001822476 0.001963626 2 6 0.000760583 -0.002615814 -0.001897150 3 6 0.000756774 0.002615816 -0.001898771 4 1 -0.000814775 -0.001822694 0.001935310 5 1 0.000002373 0.000112698 -0.000157602 6 1 0.000006440 -0.000147900 0.000101690 7 1 0.000107129 -0.000112788 -0.000116212 8 1 -0.000074836 0.000148206 0.000069109 ------------------------------------------------------------------- Cartesian Forces: Max 0.002615816 RMS 0.001252370 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002157606 RMS 0.000638321 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 525 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01205 0.05235 0.05317 0.05390 0.15952 Eigenvalues --- 0.16000 0.16000 0.16000 0.16125 0.16693 Eigenvalues --- 0.28272 0.34625 0.34636 0.34636 0.34636 Eigenvalues --- 0.34643 0.355981000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.93430858D-06 EMin= 1.20456896D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00344450 RMS(Int)= 0.00000955 Iteration 2 RMS(Cart)= 0.00000909 RMS(Int)= 0.00000196 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000196 Iteration 1 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06351 -0.00001 0.00000 0.00003 0.00003 2.06353 R2 2.90661 -0.00003 0.00000 -0.00034 -0.00034 2.90627 R3 2.06199 0.00008 0.00000 0.00001 0.00001 2.06201 R4 2.06469 -0.00007 0.00000 0.00004 0.00004 2.06474 R5 2.06351 -0.00001 0.00000 0.00003 0.00003 2.06353 R6 2.06199 0.00008 0.00000 0.00001 0.00001 2.06201 R7 2.06469 -0.00007 0.00000 0.00004 0.00004 2.06473 A1 1.94972 -0.00005 0.00000 -0.00006 -0.00006 1.94966 A2 1.88623 -0.00067 0.00000 0.00312 0.00312 1.88935 A3 1.85557 0.00073 0.00000 -0.00304 -0.00305 1.85252 A4 1.95430 -0.00031 0.00000 0.00153 0.00153 1.95583 A5 1.94152 0.00034 0.00000 -0.00175 -0.00175 1.93976 A6 1.87176 -0.00000 0.00000 0.00010 0.00010 1.87187 A7 1.94972 -0.00005 0.00000 -0.00006 -0.00006 1.94965 A8 1.95431 -0.00031 0.00000 0.00153 0.00153 1.95584 A9 1.94151 0.00034 0.00000 -0.00175 -0.00175 1.93976 A10 1.88623 -0.00067 0.00000 0.00312 0.00312 1.88934 A11 1.85557 0.00073 0.00000 -0.00304 -0.00305 1.85252 A12 1.87177 -0.00000 0.00000 0.00010 0.00010 1.87187 D1 -1.71043 0.00216 0.00000 0.00000 0.00000 -1.71043 D2 0.40807 0.00103 0.00000 0.00508 0.00509 0.41315 D3 2.50223 0.00105 0.00000 0.00505 0.00505 2.50728 D4 0.40807 0.00103 0.00000 0.00508 0.00509 0.41315 D5 2.52656 -0.00010 0.00000 0.01017 0.01017 2.53673 D6 -1.66246 -0.00008 0.00000 0.01013 0.01013 -1.65233 D7 2.50223 0.00105 0.00000 0.00505 0.00505 2.50728 D8 -1.66246 -0.00008 0.00000 0.01013 0.01013 -1.65233 D9 0.43170 -0.00007 0.00000 0.01010 0.01009 0.44179 Item Value Threshold Converged? Maximum Force 0.000130 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.007390 0.001800 NO RMS Displacement 0.003444 0.001200 NO Predicted change in Energy=-3.479384D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.627203 -0.757781 1.565033 2 6 0 -0.000350 0.005170 1.098803 3 6 0 1.427683 -0.005170 1.669636 4 1 0 1.560425 0.757781 2.439502 5 1 0 -0.486669 0.973285 1.228776 6 1 0 0.001430 -0.215460 0.028701 7 1 0 1.690408 -0.973283 2.099030 8 1 0 2.164037 0.215460 0.893169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091975 0.000000 3 C 2.190872 1.537931 0.000000 4 H 2.801311 2.190871 1.091975 0.000000 5 H 1.769013 1.091167 2.194647 2.388073 0.000000 6 H 1.746312 1.092611 2.184281 3.031439 1.758276 7 H 2.388078 2.194649 1.091167 1.769011 3.047316 8 H 3.031439 2.184280 1.092610 1.746312 2.777260 6 7 8 6 H 0.000000 7 H 2.777265 0.000000 8 H 2.368516 1.758276 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.1310632 19.7722982 19.7013100 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0984590026 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.71D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000453 0.000779 0.001133 Rot= 1.000000 -0.000065 -0.000000 0.000163 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8554686865 A.U. after 6 cycles NFock= 6 Conv=0.44D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000870003 0.002062816 0.002206216 2 6 0.000864756 -0.003150993 -0.002207068 3 6 0.000894949 0.003150991 -0.002195109 4 1 -0.000890466 -0.002063034 0.002198127 5 1 -0.000000227 0.000000039 -0.000000844 6 1 -0.000000908 0.000001910 -0.000000546 7 1 0.000000958 -0.000000136 -0.000000875 8 1 0.000000939 -0.000001594 0.000000098 ------------------------------------------------------------------- Cartesian Forces: Max 0.003150993 RMS 0.001455681 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002485668 RMS 0.000731432 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 525 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.47D-06 DEPred=-3.48D-06 R= 9.97D-01 TightC=F SS= 1.41D+00 RLast= 2.37D-02 DXNew= 5.0454D-01 7.1133D-02 Trust test= 9.97D-01 RLast= 2.37D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01208 0.05218 0.05319 0.05408 0.15949 Eigenvalues --- 0.16000 0.16000 0.16000 0.16127 0.16695 Eigenvalues --- 0.28272 0.34625 0.34636 0.34636 0.34636 Eigenvalues --- 0.34643 0.355991000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.20798198D-02 Quartic linear search produced a step of -0.00055. Iteration 1 RMS(Cart)= 0.00001580 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06353 0.00000 -0.00000 0.00000 0.00000 2.06353 R2 2.90627 -0.00000 0.00000 -0.00000 -0.00000 2.90627 R3 2.06201 -0.00000 -0.00000 -0.00000 -0.00000 2.06201 R4 2.06474 0.00000 -0.00000 0.00000 0.00000 2.06474 R5 2.06353 0.00000 -0.00000 0.00000 0.00000 2.06353 R6 2.06201 -0.00000 -0.00000 -0.00000 -0.00000 2.06201 R7 2.06473 0.00000 -0.00000 0.00000 0.00000 2.06473 A1 1.94966 -0.00000 0.00000 0.00003 0.00003 1.94969 A2 1.88935 -0.00081 -0.00000 -0.00000 -0.00000 1.88934 A3 1.85252 0.00084 0.00000 -0.00001 -0.00000 1.85252 A4 1.95583 -0.00044 -0.00000 -0.00000 -0.00001 1.95583 A5 1.93976 0.00045 0.00000 -0.00000 -0.00000 1.93976 A6 1.87187 0.00000 -0.00000 -0.00002 -0.00002 1.87185 A7 1.94965 -0.00000 0.00000 0.00003 0.00003 1.94969 A8 1.95584 -0.00044 -0.00000 -0.00000 -0.00001 1.95583 A9 1.93976 0.00045 0.00000 -0.00000 -0.00000 1.93976 A10 1.88934 -0.00081 -0.00000 -0.00000 -0.00000 1.88934 A11 1.85252 0.00084 0.00000 -0.00001 -0.00000 1.85252 A12 1.87187 0.00000 -0.00000 -0.00002 -0.00002 1.87185 D1 -1.71043 0.00249 -0.00000 0.00000 0.00000 -1.71042 D2 0.41315 0.00112 -0.00000 0.00002 0.00002 0.41317 D3 2.50728 0.00113 -0.00000 -0.00001 -0.00002 2.50726 D4 0.41315 0.00112 -0.00000 0.00002 0.00002 0.41317 D5 2.53673 -0.00025 -0.00001 0.00004 0.00003 2.53676 D6 -1.65233 -0.00024 -0.00001 0.00001 -0.00000 -1.65233 D7 2.50728 0.00113 -0.00000 -0.00001 -0.00002 2.50726 D8 -1.65233 -0.00024 -0.00001 0.00001 -0.00000 -1.65233 D9 0.44179 -0.00023 -0.00001 -0.00003 -0.00003 0.44176 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000046 0.001800 YES RMS Displacement 0.000016 0.001200 YES Predicted change in Energy=-7.456687D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.092 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5379 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0912 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0926 -DE/DX = 0.0 ! ! R5 R(3,4) 1.092 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0912 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0926 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.7071 -DE/DX = 0.0 ! ! A2 A(1,2,5) 108.2516 -DE/DX = -0.0008 ! ! A3 A(1,2,6) 106.1417 -DE/DX = 0.0008 ! ! A4 A(3,2,5) 112.061 -DE/DX = -0.0004 ! ! A5 A(3,2,6) 111.1403 -DE/DX = 0.0004 ! ! A6 A(5,2,6) 107.2501 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.707 -DE/DX = 0.0 ! ! A8 A(2,3,7) 112.0612 -DE/DX = -0.0004 ! ! A9 A(2,3,8) 111.1402 -DE/DX = 0.0004 ! ! A10 A(4,3,7) 108.2515 -DE/DX = -0.0008 ! ! A11 A(4,3,8) 106.1417 -DE/DX = 0.0008 ! ! A12 A(7,3,8) 107.2502 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -98.0002 -DE/DX = 0.0025 ! ! D2 D(1,2,3,7) 23.6718 -DE/DX = 0.0011 ! ! D3 D(1,2,3,8) 143.6564 -DE/DX = 0.0011 ! ! D4 D(5,2,3,4) 23.672 -DE/DX = 0.0011 ! ! D5 D(5,2,3,7) 145.344 -DE/DX = -0.0003 ! ! D6 D(5,2,3,8) -94.6715 -DE/DX = -0.0002 ! ! D7 D(6,2,3,4) 143.6564 -DE/DX = 0.0011 ! ! D8 D(6,2,3,7) -94.6716 -DE/DX = -0.0002 ! ! D9 D(6,2,3,8) 25.3129 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00078509 RMS(Int)= 0.00126453 Iteration 2 RMS(Cart)= 0.00000125 RMS(Int)= 0.00126453 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126453 Iteration 1 RMS(Cart)= 0.00046099 RMS(Int)= 0.00074280 Iteration 2 RMS(Cart)= 0.00027079 RMS(Int)= 0.00082792 Iteration 3 RMS(Cart)= 0.00015909 RMS(Int)= 0.00094273 Iteration 4 RMS(Cart)= 0.00009346 RMS(Int)= 0.00102530 Iteration 5 RMS(Cart)= 0.00005491 RMS(Int)= 0.00107776 Iteration 6 RMS(Cart)= 0.00003226 RMS(Int)= 0.00110974 Iteration 7 RMS(Cart)= 0.00001896 RMS(Int)= 0.00112890 Iteration 8 RMS(Cart)= 0.00001114 RMS(Int)= 0.00114027 Iteration 9 RMS(Cart)= 0.00000654 RMS(Int)= 0.00114699 Iteration 10 RMS(Cart)= 0.00000385 RMS(Int)= 0.00115095 Iteration 11 RMS(Cart)= 0.00000226 RMS(Int)= 0.00115329 Iteration 12 RMS(Cart)= 0.00000133 RMS(Int)= 0.00115466 Iteration 13 RMS(Cart)= 0.00000078 RMS(Int)= 0.00115547 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.627287 -0.756090 1.567392 2 6 0 0.000059 0.004373 1.097770 3 6 0 1.428099 -0.004374 1.668606 4 1 0 1.558860 0.756090 2.441270 5 1 0 -0.485946 0.972542 1.228515 6 1 0 0.000382 -0.216112 0.027636 7 1 0 1.690064 -0.972541 2.098342 8 1 0 2.165531 0.216112 0.893120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091976 0.000000 3 C 2.190876 1.537930 0.000000 4 H 2.798140 2.190874 1.091976 0.000000 5 H 1.767197 1.091167 2.193539 2.387227 0.000000 6 H 1.748254 1.092611 2.185404 3.033093 1.758273 7 H 2.387232 2.193541 1.091167 1.767195 3.045482 8 H 3.033093 2.185403 1.092611 1.748254 2.777590 6 7 8 6 H 0.000000 7 H 2.777594 0.000000 8 H 2.371445 1.758273 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.1295955 19.7663846 19.7071435 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0983286267 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.71D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000433 -0.000738 -0.001083 Rot= 1.000000 0.000062 -0.000000 -0.000154 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8555180465 A.U. after 6 cycles NFock= 6 Conv=0.29D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000748675 0.001851503 0.001977605 2 6 0.000766066 -0.002659050 -0.001911586 3 6 0.000762753 0.002659048 -0.001913018 4 1 -0.000820785 -0.001851724 0.001948875 5 1 0.000002223 0.000111984 -0.000157823 6 1 0.000006232 -0.000147315 0.000102448 7 1 0.000107401 -0.000112078 -0.000116289 8 1 -0.000075215 0.000147631 0.000069788 ------------------------------------------------------------------- Cartesian Forces: Max 0.002659050 RMS 0.001267599 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002181476 RMS 0.000645328 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 526 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01208 0.05235 0.05319 0.05392 0.15952 Eigenvalues --- 0.16000 0.16000 0.16000 0.16126 0.16695 Eigenvalues --- 0.28272 0.34625 0.34636 0.34636 0.34636 Eigenvalues --- 0.34643 0.355991000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.89777378D-06 EMin= 1.20816442D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00342894 RMS(Int)= 0.00000946 Iteration 2 RMS(Cart)= 0.00000901 RMS(Int)= 0.00000194 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000194 Iteration 1 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06354 -0.00001 0.00000 0.00003 0.00003 2.06356 R2 2.90627 -0.00003 0.00000 -0.00034 -0.00034 2.90592 R3 2.06201 0.00008 0.00000 0.00001 0.00001 2.06202 R4 2.06474 -0.00007 0.00000 0.00004 0.00004 2.06478 R5 2.06354 -0.00001 0.00000 0.00003 0.00003 2.06356 R6 2.06201 0.00008 0.00000 0.00001 0.00001 2.06202 R7 2.06473 -0.00007 0.00000 0.00004 0.00004 2.06478 A1 1.94966 -0.00005 0.00000 -0.00006 -0.00006 1.94960 A2 1.88651 -0.00068 0.00000 0.00311 0.00310 1.88961 A3 1.85548 0.00074 0.00000 -0.00303 -0.00303 1.85245 A4 1.95427 -0.00032 0.00000 0.00152 0.00152 1.95579 A5 1.94133 0.00034 0.00000 -0.00175 -0.00175 1.93958 A6 1.87186 -0.00000 0.00000 0.00010 0.00010 1.87197 A7 1.94966 -0.00005 0.00000 -0.00006 -0.00006 1.94960 A8 1.95427 -0.00032 0.00000 0.00152 0.00152 1.95580 A9 1.94133 0.00034 0.00000 -0.00175 -0.00175 1.93958 A10 1.88651 -0.00068 0.00000 0.00311 0.00310 1.88961 A11 1.85548 0.00074 0.00000 -0.00303 -0.00303 1.85245 A12 1.87186 -0.00000 0.00000 0.00010 0.00010 1.87197 D1 -1.70170 0.00218 0.00000 0.00000 0.00000 -1.70170 D2 0.41709 0.00104 0.00000 0.00506 0.00506 0.42215 D3 2.51123 0.00106 0.00000 0.00503 0.00503 2.51625 D4 0.41709 0.00104 0.00000 0.00506 0.00506 0.42216 D5 2.53588 -0.00010 0.00000 0.01012 0.01012 2.54601 D6 -1.65317 -0.00008 0.00000 0.01009 0.01009 -1.64308 D7 2.51123 0.00106 0.00000 0.00503 0.00503 2.51625 D8 -1.65317 -0.00008 0.00000 0.01009 0.01009 -1.64308 D9 0.44097 -0.00007 0.00000 0.01005 0.01005 0.45102 Item Value Threshold Converged? Maximum Force 0.000130 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.007343 0.001800 NO RMS Displacement 0.003429 0.001200 NO Predicted change in Energy=-3.461228D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.628354 -0.754830 1.568235 2 6 0 -0.000280 0.005215 1.098875 3 6 0 1.427583 -0.005215 1.669640 4 1 0 1.559052 0.754830 2.442616 5 1 0 -0.484843 0.974762 1.224732 6 1 0 0.001269 -0.219997 0.029704 7 1 0 1.691872 -0.974760 2.094841 8 1 0 2.163463 0.219998 0.894007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091991 0.000000 3 C 2.190681 1.537749 0.000000 4 H 2.797921 2.190680 1.091991 0.000000 5 H 1.769203 1.091175 2.194463 2.389375 0.000000 6 H 1.746295 1.092634 2.184008 3.033005 1.758364 7 H 2.389380 2.194465 1.091175 1.769201 3.048904 8 H 3.033005 2.184007 1.092633 1.746295 2.773548 6 7 8 6 H 0.000000 7 H 2.773553 0.000000 8 H 2.369747 1.758365 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.1228918 19.7769894 19.7052344 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1005597165 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.71D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000449 0.000780 0.001123 Rot= 1.000000 -0.000065 -0.000000 0.000163 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8555214985 A.U. after 6 cycles NFock= 6 Conv=0.44D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000874184 0.002091630 0.002217526 2 6 0.000868757 -0.003194911 -0.002218446 3 6 0.000899895 0.003194910 -0.002206115 4 1 -0.000895223 -0.002091854 0.002209198 5 1 -0.000000243 0.000000019 -0.000000841 6 1 -0.000000923 0.000001918 -0.000000541 7 1 0.000000979 -0.000000117 -0.000000880 8 1 0.000000941 -0.000001595 0.000000100 ------------------------------------------------------------------- Cartesian Forces: Max 0.003194911 RMS 0.001470293 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002507802 RMS 0.000737965 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 526 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.45D-06 DEPred=-3.46D-06 R= 9.97D-01 TightC=F SS= 1.41D+00 RLast= 2.36D-02 DXNew= 5.0454D-01 7.0827D-02 Trust test= 9.97D-01 RLast= 2.36D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01212 0.05218 0.05320 0.05410 0.15948 Eigenvalues --- 0.16000 0.16000 0.16000 0.16128 0.16696 Eigenvalues --- 0.28271 0.34625 0.34636 0.34636 0.34636 Eigenvalues --- 0.34643 0.355991000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.21160356D-02 Quartic linear search produced a step of -0.00054. Iteration 1 RMS(Cart)= 0.00001590 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06356 0.00000 -0.00000 0.00000 0.00000 2.06356 R2 2.90592 -0.00000 0.00000 -0.00000 -0.00000 2.90592 R3 2.06202 -0.00000 -0.00000 -0.00000 -0.00000 2.06202 R4 2.06478 0.00000 -0.00000 0.00000 0.00000 2.06478 R5 2.06356 0.00000 -0.00000 0.00000 0.00000 2.06356 R6 2.06202 -0.00000 -0.00000 -0.00000 -0.00000 2.06202 R7 2.06478 0.00000 -0.00000 0.00000 0.00000 2.06478 A1 1.94960 -0.00001 0.00000 0.00003 0.00003 1.94963 A2 1.88961 -0.00081 -0.00000 -0.00000 -0.00000 1.88961 A3 1.85245 0.00085 0.00000 -0.00001 -0.00000 1.85244 A4 1.95579 -0.00045 -0.00000 -0.00000 -0.00000 1.95579 A5 1.93958 0.00045 0.00000 -0.00000 -0.00000 1.93958 A6 1.87197 0.00000 -0.00000 -0.00002 -0.00002 1.87194 A7 1.94960 -0.00001 0.00000 0.00003 0.00003 1.94963 A8 1.95580 -0.00045 -0.00000 -0.00000 -0.00000 1.95579 A9 1.93958 0.00045 0.00000 -0.00000 -0.00000 1.93958 A10 1.88961 -0.00081 -0.00000 -0.00000 -0.00000 1.88961 A11 1.85245 0.00085 0.00000 -0.00001 -0.00000 1.85245 A12 1.87197 0.00000 -0.00000 -0.00002 -0.00002 1.87194 D1 -1.70170 0.00251 -0.00000 0.00000 0.00000 -1.70170 D2 0.42215 0.00113 -0.00000 0.00002 0.00002 0.42217 D3 2.51625 0.00114 -0.00000 -0.00001 -0.00002 2.51624 D4 0.42216 0.00113 -0.00000 0.00002 0.00002 0.42217 D5 2.54601 -0.00025 -0.00001 0.00004 0.00003 2.54604 D6 -1.64308 -0.00024 -0.00001 0.00001 0.00000 -1.64308 D7 2.51625 0.00114 -0.00000 -0.00001 -0.00002 2.51624 D8 -1.64308 -0.00024 -0.00001 0.00001 0.00000 -1.64308 D9 0.45102 -0.00023 -0.00001 -0.00003 -0.00003 0.45099 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000047 0.001800 YES RMS Displacement 0.000016 0.001200 YES Predicted change in Energy=-7.523296D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.092 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5377 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0912 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0926 -DE/DX = 0.0 ! ! R5 R(3,4) 1.092 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0912 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0926 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.7037 -DE/DX = 0.0 ! ! A2 A(1,2,5) 108.2669 -DE/DX = -0.0008 ! ! A3 A(1,2,6) 106.1375 -DE/DX = 0.0009 ! ! A4 A(3,2,5) 112.0587 -DE/DX = -0.0004 ! ! A5 A(3,2,6) 111.13 -DE/DX = 0.0005 ! ! A6 A(5,2,6) 107.2557 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.7036 -DE/DX = 0.0 ! ! A8 A(2,3,7) 112.0589 -DE/DX = -0.0004 ! ! A9 A(2,3,8) 111.1299 -DE/DX = 0.0005 ! ! A10 A(4,3,7) 108.2668 -DE/DX = -0.0008 ! ! A11 A(4,3,8) 106.1375 -DE/DX = 0.0009 ! ! A12 A(7,3,8) 107.2558 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -97.5002 -DE/DX = 0.0025 ! ! D2 D(1,2,3,7) 24.1876 -DE/DX = 0.0011 ! ! D3 D(1,2,3,8) 144.1707 -DE/DX = 0.0011 ! ! D4 D(5,2,3,4) 24.1877 -DE/DX = 0.0011 ! ! D5 D(5,2,3,7) 145.8755 -DE/DX = -0.0003 ! ! D6 D(5,2,3,8) -94.1414 -DE/DX = -0.0002 ! ! D7 D(6,2,3,4) 144.1706 -DE/DX = 0.0011 ! ! D8 D(6,2,3,7) -94.1416 -DE/DX = -0.0002 ! ! D9 D(6,2,3,8) 25.8414 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00078434 RMS(Int)= 0.00126456 Iteration 2 RMS(Cart)= 0.00000125 RMS(Int)= 0.00126456 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126456 Iteration 1 RMS(Cart)= 0.00046056 RMS(Int)= 0.00074284 Iteration 2 RMS(Cart)= 0.00027055 RMS(Int)= 0.00082797 Iteration 3 RMS(Cart)= 0.00015895 RMS(Int)= 0.00094278 Iteration 4 RMS(Cart)= 0.00009339 RMS(Int)= 0.00102536 Iteration 5 RMS(Cart)= 0.00005487 RMS(Int)= 0.00107783 Iteration 6 RMS(Cart)= 0.00003224 RMS(Int)= 0.00110982 Iteration 7 RMS(Cart)= 0.00001894 RMS(Int)= 0.00112898 Iteration 8 RMS(Cart)= 0.00001113 RMS(Int)= 0.00114036 Iteration 9 RMS(Cart)= 0.00000654 RMS(Int)= 0.00114708 Iteration 10 RMS(Cart)= 0.00000384 RMS(Int)= 0.00115104 Iteration 11 RMS(Cart)= 0.00000226 RMS(Int)= 0.00115338 Iteration 12 RMS(Cart)= 0.00000133 RMS(Int)= 0.00115475 Iteration 13 RMS(Cart)= 0.00000078 RMS(Int)= 0.00115556 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.628434 -0.753130 1.570587 2 6 0 0.000127 0.004414 1.097846 3 6 0 1.427998 -0.004414 1.668614 4 1 0 1.557488 0.753130 2.444375 5 1 0 -0.484126 0.974016 1.224471 6 1 0 0.000225 -0.220653 0.028643 7 1 0 1.691533 -0.974014 2.094158 8 1 0 2.164951 0.220654 0.893958 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091992 0.000000 3 C 2.190684 1.537748 0.000000 4 H 2.794742 2.190683 1.091992 0.000000 5 H 1.767387 1.091175 2.193355 2.388545 0.000000 6 H 1.748238 1.092634 2.185132 3.034647 1.758361 7 H 2.388549 2.193357 1.091175 1.767385 3.047076 8 H 3.034647 2.185130 1.092634 1.748238 2.773879 6 7 8 6 H 0.000000 7 H 2.773883 0.000000 8 H 2.372670 1.758362 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.1214110 19.7710637 19.7110761 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1004273624 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.72D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000431 -0.000741 -0.001079 Rot= 1.000000 0.000062 0.000000 -0.000155 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8555713279 A.U. after 6 cycles NFock= 6 Conv=0.29D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000752945 0.001879130 0.001989732 2 6 0.000770816 -0.002700169 -0.001924174 3 6 0.000767989 0.002700165 -0.001925420 4 1 -0.000826039 -0.001879353 0.001960602 5 1 0.000002072 0.000111276 -0.000158042 6 1 0.000006024 -0.000146727 0.000103199 7 1 0.000107670 -0.000111370 -0.000116360 8 1 -0.000075589 0.000147049 0.000070463 ------------------------------------------------------------------- Cartesian Forces: Max 0.002700169 RMS 0.001281767 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002203477 RMS 0.000651788 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 527 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01212 0.05235 0.05320 0.05394 0.15952 Eigenvalues --- 0.16000 0.16000 0.16000 0.16127 0.16696 Eigenvalues --- 0.28271 0.34625 0.34636 0.34636 0.34636 Eigenvalues --- 0.34643 0.355991000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.86117004D-06 EMin= 1.21179184D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00341335 RMS(Int)= 0.00000938 Iteration 2 RMS(Cart)= 0.00000894 RMS(Int)= 0.00000193 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000193 Iteration 1 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06357 -0.00001 0.00000 0.00003 0.00003 2.06359 R2 2.90592 -0.00003 0.00000 -0.00034 -0.00034 2.90558 R3 2.06202 0.00008 0.00000 0.00002 0.00002 2.06204 R4 2.06478 -0.00007 0.00000 0.00004 0.00004 2.06482 R5 2.06357 -0.00001 0.00000 0.00003 0.00003 2.06359 R6 2.06202 0.00008 0.00000 0.00002 0.00002 2.06204 R7 2.06478 -0.00007 0.00000 0.00004 0.00004 2.06482 A1 1.94960 -0.00005 0.00000 -0.00006 -0.00006 1.94954 A2 1.88678 -0.00069 0.00000 0.00310 0.00309 1.88987 A3 1.85541 0.00074 0.00000 -0.00302 -0.00302 1.85239 A4 1.95423 -0.00032 0.00000 0.00152 0.00152 1.95575 A5 1.94115 0.00035 0.00000 -0.00174 -0.00174 1.93941 A6 1.87196 -0.00000 0.00000 0.00010 0.00010 1.87206 A7 1.94960 -0.00005 0.00000 -0.00006 -0.00006 1.94954 A8 1.95424 -0.00032 0.00000 0.00152 0.00152 1.95575 A9 1.94115 0.00035 0.00000 -0.00174 -0.00174 1.93941 A10 1.88677 -0.00069 0.00000 0.00310 0.00309 1.88987 A11 1.85541 0.00074 0.00000 -0.00302 -0.00302 1.85239 A12 1.87196 -0.00000 0.00000 0.00010 0.00010 1.87207 D1 -1.69297 0.00220 0.00000 0.00000 0.00000 -1.69297 D2 0.42609 0.00105 0.00000 0.00504 0.00504 0.43113 D3 2.52020 0.00107 0.00000 0.00500 0.00500 2.52521 D4 0.42609 0.00105 0.00000 0.00504 0.00504 0.43114 D5 2.54516 -0.00010 0.00000 0.01008 0.01008 2.55524 D6 -1.64391 -0.00009 0.00000 0.01004 0.01004 -1.63387 D7 2.52020 0.00107 0.00000 0.00500 0.00500 2.52521 D8 -1.64392 -0.00009 0.00000 0.01004 0.01004 -1.63387 D9 0.45019 -0.00007 0.00000 0.01001 0.01001 0.46020 Item Value Threshold Converged? Maximum Force 0.000130 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.007295 0.001800 NO RMS Displacement 0.003413 0.001200 NO Predicted change in Energy=-3.443028D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.629494 -0.751870 1.571423 2 6 0 -0.000208 0.005256 1.098942 3 6 0 1.427484 -0.005257 1.669639 4 1 0 1.557680 0.751870 2.445711 5 1 0 -0.483017 0.976210 1.220698 6 1 0 0.001097 -0.224513 0.030718 7 1 0 1.693330 -0.976208 2.090661 8 1 0 2.162888 0.224514 0.894860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092007 0.000000 3 C 2.190488 1.537566 0.000000 4 H 2.794520 2.190486 1.092007 0.000000 5 H 1.769385 1.091183 2.194274 2.390696 0.000000 6 H 1.746288 1.092657 2.183739 3.034545 1.758453 7 H 2.390700 2.194276 1.091183 1.769383 3.050453 8 H 3.034545 2.183737 1.092656 1.746288 2.769844 6 7 8 6 H 0.000000 7 H 2.769849 0.000000 8 H 2.371014 1.758454 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.1146633 19.7816766 19.7092121 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1026717489 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.72D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000445 0.000780 0.001113 Rot= 1.000000 -0.000065 -0.000000 0.000163 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8555747616 A.U. after 6 cycles NFock= 6 Conv=0.44D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000877642 0.002119020 0.002226993 2 6 0.000872041 -0.003236648 -0.002227979 3 6 0.000904089 0.003236648 -0.002215292 4 1 -0.000899233 -0.002119248 0.002218434 5 1 -0.000000258 -0.000000000 -0.000000840 6 1 -0.000000937 0.000001923 -0.000000535 7 1 0.000000998 -0.000000098 -0.000000882 8 1 0.000000942 -0.000001597 0.000000102 ------------------------------------------------------------------- Cartesian Forces: Max 0.003236648 RMS 0.001483834 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002528063 RMS 0.000743946 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 527 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.43D-06 DEPred=-3.44D-06 R= 9.97D-01 TightC=F SS= 1.41D+00 RLast= 2.35D-02 DXNew= 5.0454D-01 7.0520D-02 Trust test= 9.97D-01 RLast= 2.35D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01215 0.05218 0.05321 0.05412 0.15948 Eigenvalues --- 0.16000 0.16000 0.16000 0.16128 0.16698 Eigenvalues --- 0.28271 0.34625 0.34636 0.34636 0.34636 Eigenvalues --- 0.34643 0.356001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.21525513D-02 Quartic linear search produced a step of -0.00054. Iteration 1 RMS(Cart)= 0.00001598 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06359 0.00000 -0.00000 0.00000 0.00000 2.06359 R2 2.90558 -0.00000 0.00000 -0.00000 -0.00000 2.90558 R3 2.06204 -0.00000 -0.00000 -0.00000 -0.00000 2.06204 R4 2.06482 0.00000 -0.00000 0.00000 0.00000 2.06482 R5 2.06359 0.00000 -0.00000 0.00000 0.00000 2.06359 R6 2.06204 -0.00000 -0.00000 -0.00000 -0.00000 2.06204 R7 2.06482 0.00000 -0.00000 0.00000 0.00000 2.06482 A1 1.94954 -0.00001 0.00000 0.00003 0.00003 1.94957 A2 1.88987 -0.00082 -0.00000 -0.00000 -0.00000 1.88986 A3 1.85239 0.00086 0.00000 -0.00001 -0.00000 1.85239 A4 1.95575 -0.00045 -0.00000 -0.00000 -0.00000 1.95574 A5 1.93941 0.00045 0.00000 -0.00000 -0.00000 1.93941 A6 1.87206 0.00000 -0.00000 -0.00002 -0.00002 1.87204 A7 1.94954 -0.00001 0.00000 0.00003 0.00003 1.94957 A8 1.95575 -0.00045 -0.00000 -0.00000 -0.00000 1.95575 A9 1.93941 0.00045 0.00000 -0.00000 -0.00000 1.93941 A10 1.88987 -0.00082 -0.00000 -0.00000 -0.00000 1.88986 A11 1.85239 0.00086 0.00000 -0.00001 -0.00000 1.85239 A12 1.87207 0.00000 -0.00000 -0.00002 -0.00002 1.87204 D1 -1.69297 0.00253 -0.00000 0.00000 0.00000 -1.69297 D2 0.43113 0.00114 -0.00000 0.00002 0.00002 0.43115 D3 2.52521 0.00115 -0.00000 -0.00001 -0.00002 2.52519 D4 0.43114 0.00114 -0.00000 0.00002 0.00002 0.43115 D5 2.55524 -0.00026 -0.00001 0.00004 0.00003 2.55527 D6 -1.63387 -0.00024 -0.00001 0.00001 0.00000 -1.63387 D7 2.52521 0.00115 -0.00000 -0.00001 -0.00002 2.52519 D8 -1.63387 -0.00024 -0.00001 0.00001 0.00000 -1.63387 D9 0.46020 -0.00023 -0.00001 -0.00003 -0.00003 0.46017 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000047 0.001800 YES RMS Displacement 0.000016 0.001200 YES Predicted change in Energy=-7.584293D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.092 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5376 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0912 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0927 -DE/DX = 0.0 ! ! R5 R(3,4) 1.092 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0912 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0927 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.7003 -DE/DX = 0.0 ! ! A2 A(1,2,5) 108.2815 -DE/DX = -0.0008 ! ! A3 A(1,2,6) 106.1342 -DE/DX = 0.0009 ! ! A4 A(3,2,5) 112.0561 -DE/DX = -0.0005 ! ! A5 A(3,2,6) 111.12 -DE/DX = 0.0005 ! ! A6 A(5,2,6) 107.2613 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.7002 -DE/DX = 0.0 ! ! A8 A(2,3,7) 112.0563 -DE/DX = -0.0005 ! ! A9 A(2,3,8) 111.1199 -DE/DX = 0.0005 ! ! A10 A(4,3,7) 108.2813 -DE/DX = -0.0008 ! ! A11 A(4,3,8) 106.1342 -DE/DX = 0.0009 ! ! A12 A(7,3,8) 107.2615 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -97.0002 -DE/DX = 0.0025 ! ! D2 D(1,2,3,7) 24.7021 -DE/DX = 0.0011 ! ! D3 D(1,2,3,8) 144.6837 -DE/DX = 0.0011 ! ! D4 D(5,2,3,4) 24.7022 -DE/DX = 0.0011 ! ! D5 D(5,2,3,7) 146.4045 -DE/DX = -0.0003 ! ! D6 D(5,2,3,8) -93.6139 -DE/DX = -0.0002 ! ! D7 D(6,2,3,4) 144.6836 -DE/DX = 0.0011 ! ! D8 D(6,2,3,7) -93.6141 -DE/DX = -0.0002 ! ! D9 D(6,2,3,8) 26.3675 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00078358 RMS(Int)= 0.00126458 Iteration 2 RMS(Cart)= 0.00000126 RMS(Int)= 0.00126458 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126458 Iteration 1 RMS(Cart)= 0.00046013 RMS(Int)= 0.00074288 Iteration 2 RMS(Cart)= 0.00027031 RMS(Int)= 0.00082801 Iteration 3 RMS(Cart)= 0.00015881 RMS(Int)= 0.00094284 Iteration 4 RMS(Cart)= 0.00009331 RMS(Int)= 0.00102542 Iteration 5 RMS(Cart)= 0.00005483 RMS(Int)= 0.00107791 Iteration 6 RMS(Cart)= 0.00003222 RMS(Int)= 0.00110990 Iteration 7 RMS(Cart)= 0.00001893 RMS(Int)= 0.00112907 Iteration 8 RMS(Cart)= 0.00001112 RMS(Int)= 0.00114045 Iteration 9 RMS(Cart)= 0.00000654 RMS(Int)= 0.00114717 Iteration 10 RMS(Cart)= 0.00000384 RMS(Int)= 0.00115114 Iteration 11 RMS(Cart)= 0.00000226 RMS(Int)= 0.00115347 Iteration 12 RMS(Cart)= 0.00000133 RMS(Int)= 0.00115485 Iteration 13 RMS(Cart)= 0.00000078 RMS(Int)= 0.00115565 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.629570 -0.750161 1.573768 2 6 0 0.000197 0.004452 1.097917 3 6 0 1.427898 -0.004452 1.668617 4 1 0 1.556118 0.750161 2.447462 5 1 0 -0.482308 0.975461 1.220436 6 1 0 0.000058 -0.225173 0.029660 7 1 0 1.692997 -0.975459 2.089982 8 1 0 2.164370 0.225173 0.894810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092008 0.000000 3 C 2.190491 1.537565 0.000000 4 H 2.791333 2.190490 1.092007 0.000000 5 H 1.767569 1.091183 2.193167 2.389881 0.000000 6 H 1.748231 1.092657 2.184862 3.036176 1.758450 7 H 2.389885 2.193169 1.091183 1.767567 3.048631 8 H 3.036176 2.184861 1.092656 1.748231 2.770175 6 7 8 6 H 0.000000 7 H 2.770180 0.000000 8 H 2.373930 1.758450 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.1131706 19.7757393 19.7150615 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1025375370 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.72D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000430 -0.000745 -0.001075 Rot= 1.000000 0.000062 0.000000 -0.000156 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8556250209 A.U. after 6 cycles NFock= 6 Conv=0.29D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000756503 0.001905331 0.002000024 2 6 0.000774838 -0.002739133 -0.001934929 3 6 0.000772489 0.002739126 -0.001935992 4 1 -0.000830542 -0.001905554 0.001970505 5 1 0.000001920 0.000110572 -0.000158258 6 1 0.000005815 -0.000146136 0.000103942 7 1 0.000107938 -0.000110666 -0.000116425 8 1 -0.000075956 0.000146461 0.000071134 ------------------------------------------------------------------- Cartesian Forces: Max 0.002739133 RMS 0.001294870 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002223605 RMS 0.000657702 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 528 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01215 0.05236 0.05321 0.05396 0.15952 Eigenvalues --- 0.16000 0.16000 0.16000 0.16128 0.16698 Eigenvalues --- 0.28271 0.34625 0.34636 0.34636 0.34636 Eigenvalues --- 0.34643 0.356001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.82452823D-06 EMin= 1.21544919D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00339773 RMS(Int)= 0.00000929 Iteration 2 RMS(Cart)= 0.00000886 RMS(Int)= 0.00000191 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000191 Iteration 1 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06360 -0.00001 0.00000 0.00003 0.00003 2.06362 R2 2.90558 -0.00003 0.00000 -0.00035 -0.00035 2.90523 R3 2.06204 0.00008 0.00000 0.00002 0.00002 2.06205 R4 2.06482 -0.00007 0.00000 0.00004 0.00004 2.06486 R5 2.06360 -0.00001 0.00000 0.00003 0.00003 2.06362 R6 2.06204 0.00008 0.00000 0.00002 0.00002 2.06205 R7 2.06482 -0.00007 0.00000 0.00004 0.00004 2.06486 A1 1.94954 -0.00005 0.00000 -0.00006 -0.00007 1.94948 A2 1.88703 -0.00069 0.00000 0.00308 0.00308 1.89011 A3 1.85535 0.00075 0.00000 -0.00300 -0.00301 1.85235 A4 1.95419 -0.00032 0.00000 0.00151 0.00151 1.95570 A5 1.94098 0.00035 0.00000 -0.00173 -0.00173 1.93924 A6 1.87206 -0.00000 0.00000 0.00010 0.00010 1.87216 A7 1.94954 -0.00005 0.00000 -0.00006 -0.00007 1.94947 A8 1.95419 -0.00032 0.00000 0.00151 0.00151 1.95570 A9 1.94098 0.00035 0.00000 -0.00173 -0.00174 1.93924 A10 1.88703 -0.00069 0.00000 0.00308 0.00308 1.89011 A11 1.85535 0.00075 0.00000 -0.00300 -0.00300 1.85235 A12 1.87206 -0.00000 0.00000 0.00010 0.00010 1.87216 D1 -1.68425 0.00222 0.00000 0.00000 0.00000 -1.68425 D2 0.43507 0.00106 0.00000 0.00502 0.00502 0.44009 D3 2.52916 0.00108 0.00000 0.00498 0.00498 2.53414 D4 0.43507 0.00106 0.00000 0.00502 0.00502 0.44009 D5 2.55439 -0.00010 0.00000 0.01004 0.01004 2.56443 D6 -1.63471 -0.00009 0.00000 0.01000 0.01000 -1.62471 D7 2.52916 0.00108 0.00000 0.00498 0.00498 2.53414 D8 -1.63471 -0.00009 0.00000 0.01000 0.01000 -1.62471 D9 0.45938 -0.00007 0.00000 0.00996 0.00996 0.46934 Item Value Threshold Converged? Maximum Force 0.000130 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.007247 0.001800 NO RMS Displacement 0.003398 0.001200 NO Predicted change in Energy=-3.424801D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.630622 -0.748900 1.574596 2 6 0 -0.000133 0.005295 1.099004 3 6 0 1.427388 -0.005295 1.669633 4 1 0 1.556309 0.748900 2.448787 5 1 0 -0.481194 0.977629 1.216675 6 1 0 0.000917 -0.229008 0.031742 7 1 0 1.694783 -0.977628 2.086489 8 1 0 2.162313 0.229008 0.895726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092022 0.000000 3 C 2.190293 1.537382 0.000000 4 H 2.791107 2.190291 1.092022 0.000000 5 H 1.769559 1.091192 2.194081 2.392036 0.000000 6 H 1.746290 1.092679 2.183472 3.036060 1.758542 7 H 2.392040 2.194083 1.091192 1.769557 3.051963 8 H 3.036059 2.183471 1.092678 1.746290 2.766147 6 7 8 6 H 0.000000 7 H 2.766152 0.000000 8 H 2.372316 1.758543 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.1063840 19.7863563 19.7132399 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1047934119 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.72D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000441 0.000781 0.001104 Rot= 1.000000 -0.000065 -0.000000 0.000163 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8556284365 A.U. after 6 cycles NFock= 6 Conv=0.44D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000880386 0.002144961 0.002234636 2 6 0.000874617 -0.003276166 -0.002235685 3 6 0.000907536 0.003276166 -0.002222655 4 1 -0.000902503 -0.002145190 0.002225853 5 1 -0.000000272 -0.000000019 -0.000000841 6 1 -0.000000950 0.000001925 -0.000000529 7 1 0.000001015 -0.000000079 -0.000000883 8 1 0.000000943 -0.000001600 0.000000103 ------------------------------------------------------------------- Cartesian Forces: Max 0.003276166 RMS 0.001496300 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002546450 RMS 0.000749377 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 528 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.42D-06 DEPred=-3.42D-06 R= 9.97D-01 TightC=F SS= 1.41D+00 RLast= 2.34D-02 DXNew= 5.0454D-01 7.0212D-02 Trust test= 9.97D-01 RLast= 2.34D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01219 0.05219 0.05323 0.05413 0.15948 Eigenvalues --- 0.16000 0.16000 0.16000 0.16129 0.16699 Eigenvalues --- 0.28270 0.34625 0.34636 0.34636 0.34636 Eigenvalues --- 0.34643 0.356011000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.21893467D-02 Quartic linear search produced a step of -0.00053. Iteration 1 RMS(Cart)= 0.00001605 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06362 0.00000 -0.00000 0.00000 0.00000 2.06362 R2 2.90523 -0.00000 0.00000 -0.00000 -0.00000 2.90523 R3 2.06205 -0.00000 -0.00000 -0.00000 -0.00000 2.06205 R4 2.06486 0.00000 -0.00000 0.00000 0.00000 2.06486 R5 2.06362 0.00000 -0.00000 0.00000 0.00000 2.06362 R6 2.06205 -0.00000 -0.00000 -0.00000 -0.00000 2.06205 R7 2.06486 0.00000 -0.00000 0.00000 0.00000 2.06486 A1 1.94948 -0.00001 0.00000 0.00003 0.00003 1.94951 A2 1.89011 -0.00083 -0.00000 -0.00000 -0.00000 1.89011 A3 1.85235 0.00087 0.00000 -0.00001 -0.00000 1.85234 A4 1.95570 -0.00045 -0.00000 -0.00000 -0.00000 1.95569 A5 1.93924 0.00046 0.00000 -0.00000 -0.00000 1.93924 A6 1.87216 0.00000 -0.00000 -0.00002 -0.00002 1.87214 A7 1.94947 -0.00001 0.00000 0.00003 0.00003 1.94951 A8 1.95570 -0.00045 -0.00000 -0.00000 -0.00000 1.95569 A9 1.93924 0.00046 0.00000 -0.00000 -0.00000 1.93924 A10 1.89011 -0.00083 -0.00000 -0.00000 -0.00000 1.89010 A11 1.85235 0.00087 0.00000 -0.00001 -0.00000 1.85234 A12 1.87216 0.00000 -0.00000 -0.00002 -0.00002 1.87214 D1 -1.68425 0.00255 -0.00000 0.00000 0.00000 -1.68424 D2 0.44009 0.00114 -0.00000 0.00002 0.00002 0.44011 D3 2.53414 0.00116 -0.00000 -0.00001 -0.00002 2.53412 D4 0.44009 0.00114 -0.00000 0.00002 0.00002 0.44011 D5 2.56443 -0.00026 -0.00001 0.00004 0.00003 2.56446 D6 -1.62471 -0.00024 -0.00001 0.00001 0.00000 -1.62471 D7 2.53414 0.00116 -0.00000 -0.00001 -0.00002 2.53412 D8 -1.62471 -0.00024 -0.00001 0.00001 0.00000 -1.62471 D9 0.46934 -0.00023 -0.00001 -0.00003 -0.00003 0.46930 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000047 0.001800 YES RMS Displacement 0.000016 0.001200 YES Predicted change in Energy=-7.639679D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.092 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5374 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0912 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0927 -DE/DX = 0.0 ! ! R5 R(3,4) 1.092 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0912 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0927 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.6967 -DE/DX = 0.0 ! ! A2 A(1,2,5) 108.2953 -DE/DX = -0.0008 ! ! A3 A(1,2,6) 106.1317 -DE/DX = 0.0009 ! ! A4 A(3,2,5) 112.0531 -DE/DX = -0.0005 ! ! A5 A(3,2,6) 111.1104 -DE/DX = 0.0005 ! ! A6 A(5,2,6) 107.267 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.6966 -DE/DX = 0.0 ! ! A8 A(2,3,7) 112.0533 -DE/DX = -0.0005 ! ! A9 A(2,3,8) 111.1103 -DE/DX = 0.0005 ! ! A10 A(4,3,7) 108.2952 -DE/DX = -0.0008 ! ! A11 A(4,3,8) 106.1317 -DE/DX = 0.0009 ! ! A12 A(7,3,8) 107.2671 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -96.5002 -DE/DX = 0.0025 ! ! D2 D(1,2,3,7) 25.2153 -DE/DX = 0.0011 ! ! D3 D(1,2,3,8) 145.1955 -DE/DX = 0.0012 ! ! D4 D(5,2,3,4) 25.2155 -DE/DX = 0.0011 ! ! D5 D(5,2,3,7) 146.931 -DE/DX = -0.0003 ! ! D6 D(5,2,3,8) -93.0889 -DE/DX = -0.0002 ! ! D7 D(6,2,3,4) 145.1954 -DE/DX = 0.0012 ! ! D8 D(6,2,3,7) -93.0891 -DE/DX = -0.0002 ! ! D9 D(6,2,3,8) 26.891 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00078282 RMS(Int)= 0.00126460 Iteration 2 RMS(Cart)= 0.00000126 RMS(Int)= 0.00126460 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126460 Iteration 1 RMS(Cart)= 0.00045971 RMS(Int)= 0.00074292 Iteration 2 RMS(Cart)= 0.00027007 RMS(Int)= 0.00082806 Iteration 3 RMS(Cart)= 0.00015868 RMS(Int)= 0.00094289 Iteration 4 RMS(Cart)= 0.00009323 RMS(Int)= 0.00102549 Iteration 5 RMS(Cart)= 0.00005478 RMS(Int)= 0.00107798 Iteration 6 RMS(Cart)= 0.00003219 RMS(Int)= 0.00110999 Iteration 7 RMS(Cart)= 0.00001892 RMS(Int)= 0.00112915 Iteration 8 RMS(Cart)= 0.00001112 RMS(Int)= 0.00114054 Iteration 9 RMS(Cart)= 0.00000653 RMS(Int)= 0.00114726 Iteration 10 RMS(Cart)= 0.00000384 RMS(Int)= 0.00115123 Iteration 11 RMS(Cart)= 0.00000226 RMS(Int)= 0.00115357 Iteration 12 RMS(Cart)= 0.00000133 RMS(Int)= 0.00115494 Iteration 13 RMS(Cart)= 0.00000078 RMS(Int)= 0.00115575 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.630694 -0.747183 1.576934 2 6 0 0.000270 0.004486 1.097983 3 6 0 1.427800 -0.004487 1.668615 4 1 0 1.554750 0.747183 2.450530 5 1 0 -0.480491 0.976877 1.216412 6 1 0 -0.000118 -0.229671 0.030688 7 1 0 1.694455 -0.976876 2.085814 8 1 0 2.163789 0.229671 0.895676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092023 0.000000 3 C 2.190296 1.537382 0.000000 4 H 2.787913 2.190294 1.092023 0.000000 5 H 1.767744 1.091192 2.192974 2.391236 0.000000 6 H 1.748234 1.092679 2.184596 3.037679 1.758539 7 H 2.391241 2.192976 1.091192 1.767742 3.050147 8 H 3.037679 2.184594 1.092678 1.748233 2.766479 6 7 8 6 H 0.000000 7 H 2.766484 0.000000 8 H 2.375225 1.758539 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.1048805 19.7804078 19.7190968 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1046574651 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.72D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000428 -0.000749 -0.001070 Rot= 1.000000 0.000062 0.000000 -0.000156 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8556790861 A.U. after 6 cycles NFock= 6 Conv=0.29D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000759357 0.001930081 0.002008496 2 6 0.000778143 -0.002775900 -0.001943868 3 6 0.000776256 0.002775892 -0.001944752 4 1 -0.000834301 -0.001930302 0.001978602 5 1 0.000001767 0.000109872 -0.000158473 6 1 0.000005605 -0.000145543 0.000104679 7 1 0.000108203 -0.000109966 -0.000116484 8 1 -0.000076316 0.000145866 0.000071801 ------------------------------------------------------------------- Cartesian Forces: Max 0.002775900 RMS 0.001306902 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002241860 RMS 0.000663068 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 529 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01219 0.05236 0.05323 0.05397 0.15952 Eigenvalues --- 0.16000 0.16000 0.16000 0.16128 0.16699 Eigenvalues --- 0.28270 0.34625 0.34636 0.34636 0.34636 Eigenvalues --- 0.34643 0.356011000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.78787698D-06 EMin= 1.21913442D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00338209 RMS(Int)= 0.00000920 Iteration 2 RMS(Cart)= 0.00000878 RMS(Int)= 0.00000190 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000190 Iteration 1 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06363 -0.00001 0.00000 0.00003 0.00003 2.06365 R2 2.90523 -0.00003 0.00000 -0.00035 -0.00035 2.90488 R3 2.06205 0.00008 0.00000 0.00002 0.00002 2.06207 R4 2.06486 -0.00007 0.00000 0.00004 0.00004 2.06491 R5 2.06362 -0.00001 0.00000 0.00003 0.00003 2.06365 R6 2.06205 0.00008 0.00000 0.00002 0.00002 2.06207 R7 2.06486 -0.00007 0.00000 0.00004 0.00004 2.06490 A1 1.94948 -0.00005 0.00000 -0.00006 -0.00007 1.94941 A2 1.88727 -0.00070 0.00000 0.00307 0.00307 1.89034 A3 1.85531 0.00076 0.00000 -0.00299 -0.00299 1.85232 A4 1.95413 -0.00033 0.00000 0.00151 0.00150 1.95564 A5 1.94081 0.00035 0.00000 -0.00173 -0.00173 1.93908 A6 1.87216 -0.00000 0.00000 0.00010 0.00010 1.87226 A7 1.94948 -0.00005 0.00000 -0.00006 -0.00007 1.94941 A8 1.95414 -0.00033 0.00000 0.00151 0.00150 1.95564 A9 1.94081 0.00035 0.00000 -0.00173 -0.00173 1.93908 A10 1.88727 -0.00070 0.00000 0.00307 0.00307 1.89034 A11 1.85531 0.00076 0.00000 -0.00299 -0.00299 1.85232 A12 1.87216 -0.00000 0.00000 0.00010 0.00010 1.87226 D1 -1.67552 0.00224 0.00000 0.00000 0.00000 -1.67552 D2 0.44403 0.00107 0.00000 0.00500 0.00500 0.44903 D3 2.53809 0.00108 0.00000 0.00496 0.00496 2.54305 D4 0.44403 0.00107 0.00000 0.00500 0.00500 0.44903 D5 2.56358 -0.00011 0.00000 0.00999 0.00999 2.57357 D6 -1.62554 -0.00009 0.00000 0.00996 0.00996 -1.61559 D7 2.53809 0.00108 0.00000 0.00496 0.00496 2.54305 D8 -1.62555 -0.00009 0.00000 0.00996 0.00996 -1.61559 D9 0.46851 -0.00007 0.00000 0.00992 0.00992 0.47843 Item Value Threshold Converged? Maximum Force 0.000130 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.007199 0.001800 NO RMS Displacement 0.003382 0.001200 NO Predicted change in Energy=-3.406559D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.631738 -0.745920 1.577755 2 6 0 -0.000056 0.005330 1.099061 3 6 0 1.427293 -0.005330 1.669621 4 1 0 1.554941 0.745920 2.451846 5 1 0 -0.479371 0.979020 1.212662 6 1 0 0.000727 -0.233480 0.032776 7 1 0 1.696229 -0.979019 2.082325 8 1 0 2.161738 0.233481 0.896606 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092038 0.000000 3 C 2.190096 1.537198 0.000000 4 H 2.787685 2.190095 1.092038 0.000000 5 H 1.769726 1.091202 2.193884 2.393395 0.000000 6 H 1.746301 1.092701 2.183209 3.037549 1.758631 7 H 2.393399 2.193886 1.091202 1.769724 3.053436 8 H 3.037549 2.183207 1.092700 1.746301 2.762459 6 7 8 6 H 0.000000 7 H 2.762464 0.000000 8 H 2.373652 1.758632 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.0980604 19.7910248 19.7173147 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1069230378 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.72D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000437 0.000782 0.001094 Rot= 1.000000 -0.000065 -0.000000 0.000163 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8556824834 A.U. after 6 cycles NFock= 6 Conv=0.44D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000882422 0.002169428 0.002240473 2 6 0.000876492 -0.003313427 -0.002241581 3 6 0.000910243 0.003313428 -0.002228224 4 1 -0.000905039 -0.002169655 0.002231474 5 1 -0.000000285 -0.000000036 -0.000000842 6 1 -0.000000963 0.000001924 -0.000000522 7 1 0.000001030 -0.000000059 -0.000000881 8 1 0.000000944 -0.000001603 0.000000104 ------------------------------------------------------------------- Cartesian Forces: Max 0.003313428 RMS 0.001507687 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002562962 RMS 0.000754257 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 529 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.40D-06 DEPred=-3.41D-06 R= 9.97D-01 TightC=F SS= 1.41D+00 RLast= 2.33D-02 DXNew= 5.0454D-01 6.9905D-02 Trust test= 9.97D-01 RLast= 2.33D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01223 0.05219 0.05324 0.05415 0.15948 Eigenvalues --- 0.16000 0.16000 0.16000 0.16130 0.16700 Eigenvalues --- 0.28270 0.34625 0.34636 0.34636 0.34636 Eigenvalues --- 0.34643 0.356011000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.22264004D-02 Quartic linear search produced a step of -0.00052. Iteration 1 RMS(Cart)= 0.00001612 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06365 0.00000 -0.00000 0.00000 0.00000 2.06365 R2 2.90488 -0.00000 0.00000 -0.00000 -0.00000 2.90488 R3 2.06207 -0.00000 -0.00000 -0.00000 -0.00000 2.06207 R4 2.06491 0.00000 -0.00000 0.00000 0.00000 2.06491 R5 2.06365 0.00000 -0.00000 0.00000 0.00000 2.06365 R6 2.06207 -0.00000 -0.00000 -0.00000 -0.00000 2.06207 R7 2.06490 0.00000 -0.00000 0.00000 0.00000 2.06490 A1 1.94941 -0.00001 0.00000 0.00003 0.00003 1.94945 A2 1.89034 -0.00083 -0.00000 -0.00000 -0.00000 1.89033 A3 1.85232 0.00087 0.00000 -0.00001 -0.00000 1.85231 A4 1.95564 -0.00046 -0.00000 -0.00000 -0.00000 1.95563 A5 1.93908 0.00046 0.00000 -0.00000 -0.00000 1.93908 A6 1.87226 0.00000 -0.00000 -0.00002 -0.00002 1.87224 A7 1.94941 -0.00001 0.00000 0.00003 0.00003 1.94944 A8 1.95564 -0.00046 -0.00000 -0.00000 -0.00000 1.95564 A9 1.93908 0.00046 0.00000 -0.00000 -0.00000 1.93908 A10 1.89034 -0.00083 -0.00000 -0.00000 -0.00000 1.89033 A11 1.85232 0.00087 0.00000 -0.00001 -0.00000 1.85232 A12 1.87226 0.00000 -0.00000 -0.00002 -0.00002 1.87224 D1 -1.67552 0.00256 -0.00000 0.00000 0.00000 -1.67552 D2 0.44903 0.00115 -0.00000 0.00002 0.00002 0.44904 D3 2.54305 0.00117 -0.00000 -0.00001 -0.00002 2.54303 D4 0.44903 0.00115 -0.00000 0.00002 0.00002 0.44905 D5 2.57357 -0.00026 -0.00001 0.00004 0.00003 2.57361 D6 -1.61559 -0.00025 -0.00001 0.00001 0.00000 -1.61559 D7 2.54305 0.00117 -0.00000 -0.00001 -0.00002 2.54303 D8 -1.61559 -0.00025 -0.00001 0.00001 0.00000 -1.61559 D9 0.47843 -0.00023 -0.00001 -0.00003 -0.00003 0.47840 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000047 0.001800 YES RMS Displacement 0.000016 0.001200 YES Predicted change in Energy=-7.689463D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.092 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5372 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0912 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0927 -DE/DX = 0.0 ! ! R5 R(3,4) 1.092 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0912 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0927 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.6931 -DE/DX = 0.0 ! ! A2 A(1,2,5) 108.3084 -DE/DX = -0.0008 ! ! A3 A(1,2,6) 106.1301 -DE/DX = 0.0009 ! ! A4 A(3,2,5) 112.0498 -DE/DX = -0.0005 ! ! A5 A(3,2,6) 111.1011 -DE/DX = 0.0005 ! ! A6 A(5,2,6) 107.2726 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.693 -DE/DX = 0.0 ! ! A8 A(2,3,7) 112.05 -DE/DX = -0.0005 ! ! A9 A(2,3,8) 111.101 -DE/DX = 0.0005 ! ! A10 A(4,3,7) 108.3083 -DE/DX = -0.0008 ! ! A11 A(4,3,8) 106.1301 -DE/DX = 0.0009 ! ! A12 A(7,3,8) 107.2728 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -96.0002 -DE/DX = 0.0026 ! ! D2 D(1,2,3,7) 25.7273 -DE/DX = 0.0012 ! ! D3 D(1,2,3,8) 145.706 -DE/DX = 0.0012 ! ! D4 D(5,2,3,4) 25.7275 -DE/DX = 0.0012 ! ! D5 D(5,2,3,7) 147.455 -DE/DX = -0.0003 ! ! D6 D(5,2,3,8) -92.5663 -DE/DX = -0.0002 ! ! D7 D(6,2,3,4) 145.7059 -DE/DX = 0.0012 ! ! D8 D(6,2,3,7) -92.5666 -DE/DX = -0.0002 ! ! D9 D(6,2,3,8) 27.4121 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00078206 RMS(Int)= 0.00126463 Iteration 2 RMS(Cart)= 0.00000126 RMS(Int)= 0.00126463 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126463 Iteration 1 RMS(Cart)= 0.00045928 RMS(Int)= 0.00074297 Iteration 2 RMS(Cart)= 0.00026983 RMS(Int)= 0.00082810 Iteration 3 RMS(Cart)= 0.00015854 RMS(Int)= 0.00094295 Iteration 4 RMS(Cart)= 0.00009316 RMS(Int)= 0.00102556 Iteration 5 RMS(Cart)= 0.00005474 RMS(Int)= 0.00107806 Iteration 6 RMS(Cart)= 0.00003217 RMS(Int)= 0.00111007 Iteration 7 RMS(Cart)= 0.00001890 RMS(Int)= 0.00112924 Iteration 8 RMS(Cart)= 0.00001111 RMS(Int)= 0.00114063 Iteration 9 RMS(Cart)= 0.00000653 RMS(Int)= 0.00114736 Iteration 10 RMS(Cart)= 0.00000384 RMS(Int)= 0.00115133 Iteration 11 RMS(Cart)= 0.00000225 RMS(Int)= 0.00115366 Iteration 12 RMS(Cart)= 0.00000132 RMS(Int)= 0.00115504 Iteration 13 RMS(Cart)= 0.00000078 RMS(Int)= 0.00115585 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.631806 -0.744194 1.580085 2 6 0 0.000345 0.004518 1.098044 3 6 0 1.427703 -0.004518 1.668607 4 1 0 1.553383 0.744194 2.453580 5 1 0 -0.478676 0.978265 1.212399 6 1 0 -0.000303 -0.234147 0.031726 7 1 0 1.695906 -0.978263 2.081655 8 1 0 2.163208 0.234148 0.896555 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092039 0.000000 3 C 2.190099 1.537197 0.000000 4 H 2.784483 2.190098 1.092039 0.000000 5 H 1.767911 1.091202 2.192777 2.392610 0.000000 6 H 1.748245 1.092701 2.184333 3.039157 1.758628 7 H 2.392615 2.192779 1.091202 1.767909 3.051625 8 H 3.039156 2.184331 1.092700 1.748245 2.762791 6 7 8 6 H 0.000000 7 H 2.762797 0.000000 8 H 2.376554 1.758629 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.0965471 19.7850657 19.7231786 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1067854706 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.72D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000426 -0.000752 -0.001066 Rot= 1.000000 0.000063 0.000000 -0.000157 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8557334838 A.U. after 6 cycles NFock= 6 Conv=0.29D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000761514 0.001953354 0.002015166 2 6 0.000780736 -0.002810435 -0.001951006 3 6 0.000779299 0.002810424 -0.001951717 4 1 -0.000837322 -0.001953571 0.001984913 5 1 0.000001612 0.000109177 -0.000158687 6 1 0.000005394 -0.000144946 0.000105408 7 1 0.000108467 -0.000109270 -0.000116538 8 1 -0.000076671 0.000145265 0.000072463 ------------------------------------------------------------------- Cartesian Forces: Max 0.002810435 RMS 0.001317860 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002258241 RMS 0.000667886 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 530 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01223 0.05236 0.05324 0.05399 0.15952 Eigenvalues --- 0.16000 0.16000 0.16000 0.16129 0.16700 Eigenvalues --- 0.28270 0.34625 0.34636 0.34636 0.34636 Eigenvalues --- 0.34643 0.356011000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.75124695D-06 EMin= 1.22284540D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00336644 RMS(Int)= 0.00000912 Iteration 2 RMS(Cart)= 0.00000870 RMS(Int)= 0.00000188 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000188 Iteration 1 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06365 -0.00001 0.00000 0.00003 0.00003 2.06368 R2 2.90488 -0.00003 0.00000 -0.00035 -0.00035 2.90453 R3 2.06207 0.00008 0.00000 0.00002 0.00002 2.06209 R4 2.06491 -0.00007 0.00000 0.00004 0.00004 2.06495 R5 2.06365 -0.00001 0.00000 0.00003 0.00003 2.06368 R6 2.06207 0.00008 0.00000 0.00002 0.00002 2.06209 R7 2.06490 -0.00007 0.00000 0.00004 0.00004 2.06494 A1 1.94942 -0.00005 0.00000 -0.00006 -0.00007 1.94935 A2 1.88750 -0.00071 0.00000 0.00306 0.00305 1.89055 A3 1.85528 0.00076 0.00000 -0.00297 -0.00298 1.85231 A4 1.95408 -0.00033 0.00000 0.00150 0.00150 1.95557 A5 1.94065 0.00036 0.00000 -0.00172 -0.00172 1.93892 A6 1.87226 -0.00000 0.00000 0.00010 0.00010 1.87236 A7 1.94941 -0.00005 0.00000 -0.00007 -0.00007 1.94935 A8 1.95408 -0.00033 0.00000 0.00150 0.00150 1.95558 A9 1.94065 0.00036 0.00000 -0.00172 -0.00172 1.93892 A10 1.88750 -0.00071 0.00000 0.00306 0.00305 1.89055 A11 1.85528 0.00076 0.00000 -0.00297 -0.00298 1.85231 A12 1.87226 -0.00000 0.00000 0.00010 0.00010 1.87236 D1 -1.66679 0.00226 0.00000 0.00000 0.00000 -1.66679 D2 0.45296 0.00107 0.00000 0.00497 0.00498 0.45794 D3 2.54700 0.00109 0.00000 0.00494 0.00494 2.55194 D4 0.45297 0.00107 0.00000 0.00497 0.00498 0.45794 D5 2.57273 -0.00011 0.00000 0.00995 0.00995 2.58268 D6 -1.61642 -0.00009 0.00000 0.00991 0.00991 -1.60651 D7 2.54700 0.00109 0.00000 0.00494 0.00494 2.55194 D8 -1.61643 -0.00009 0.00000 0.00991 0.00991 -1.60652 D9 0.47761 -0.00008 0.00000 0.00988 0.00987 0.48748 Item Value Threshold Converged? Maximum Force 0.000130 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.007151 0.001800 NO RMS Displacement 0.003366 0.001200 NO Predicted change in Energy=-3.388320D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.632844 -0.742931 1.580900 2 6 0 0.000023 0.005362 1.099113 3 6 0 1.427200 -0.005363 1.669604 4 1 0 1.553574 0.742931 2.454886 5 1 0 -0.477551 0.980383 1.208659 6 1 0 0.000528 -0.237931 0.033820 7 1 0 1.697670 -0.980382 2.078171 8 1 0 2.161162 0.237932 0.897499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092054 0.000000 3 C 2.189898 1.537013 0.000000 4 H 2.784252 2.189897 1.092054 0.000000 5 H 1.769884 1.091212 2.193682 2.394772 0.000000 6 H 1.746322 1.092722 2.182950 3.039013 1.758720 7 H 2.394777 2.193684 1.091212 1.769883 3.054871 8 H 3.039013 2.182948 1.092721 1.746322 2.758779 6 7 8 6 H 0.000000 7 H 2.758785 0.000000 8 H 2.375022 1.758721 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.0896985 19.7956785 19.7214332 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1090589765 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.72D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000433 0.000783 0.001084 Rot= 1.000000 -0.000065 -0.000000 0.000163 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8557368629 A.U. after 6 cycles NFock= 6 Conv=0.43D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000883761 0.002192399 0.002244521 2 6 0.000877677 -0.003348397 -0.002245686 3 6 0.000912216 0.003348398 -0.002232019 4 1 -0.000906849 -0.002192621 0.002235318 5 1 -0.000000297 -0.000000053 -0.000000845 6 1 -0.000000974 0.000001921 -0.000000516 7 1 0.000001043 -0.000000039 -0.000000877 8 1 0.000000944 -0.000001607 0.000000105 ------------------------------------------------------------------- Cartesian Forces: Max 0.003348398 RMS 0.001517991 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002577601 RMS 0.000758586 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 530 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.38D-06 DEPred=-3.39D-06 R= 9.97D-01 TightC=F SS= 1.41D+00 RLast= 2.32D-02 DXNew= 5.0454D-01 6.9597D-02 Trust test= 9.97D-01 RLast= 2.32D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01226 0.05219 0.05325 0.05417 0.15948 Eigenvalues --- 0.16000 0.16000 0.16000 0.16131 0.16702 Eigenvalues --- 0.28269 0.34625 0.34636 0.34636 0.34636 Eigenvalues --- 0.34643 0.356021000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.22636917D-02 Quartic linear search produced a step of -0.00051. Iteration 1 RMS(Cart)= 0.00001617 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06368 0.00000 -0.00000 0.00000 0.00000 2.06368 R2 2.90453 -0.00000 0.00000 -0.00000 -0.00000 2.90453 R3 2.06209 -0.00000 -0.00000 -0.00000 -0.00000 2.06209 R4 2.06495 0.00000 -0.00000 0.00000 0.00000 2.06495 R5 2.06368 0.00000 -0.00000 0.00000 0.00000 2.06368 R6 2.06209 -0.00000 -0.00000 -0.00000 -0.00000 2.06209 R7 2.06494 0.00000 -0.00000 0.00000 0.00000 2.06494 A1 1.94935 -0.00001 0.00000 0.00003 0.00003 1.94938 A2 1.89055 -0.00084 -0.00000 -0.00000 -0.00000 1.89055 A3 1.85231 0.00088 0.00000 -0.00001 -0.00000 1.85230 A4 1.95557 -0.00046 -0.00000 -0.00000 -0.00000 1.95557 A5 1.93892 0.00046 0.00000 -0.00000 -0.00000 1.93892 A6 1.87236 0.00000 -0.00000 -0.00002 -0.00002 1.87234 A7 1.94935 -0.00001 0.00000 0.00003 0.00003 1.94938 A8 1.95558 -0.00046 -0.00000 -0.00000 -0.00000 1.95557 A9 1.93892 0.00046 0.00000 -0.00000 -0.00000 1.93892 A10 1.89055 -0.00084 -0.00000 -0.00000 -0.00000 1.89055 A11 1.85231 0.00088 0.00000 -0.00001 -0.00000 1.85230 A12 1.87236 0.00000 -0.00000 -0.00002 -0.00002 1.87234 D1 -1.66679 0.00258 -0.00000 0.00000 0.00000 -1.66679 D2 0.45794 0.00116 -0.00000 0.00002 0.00002 0.45796 D3 2.55194 0.00117 -0.00000 -0.00001 -0.00002 2.55192 D4 0.45794 0.00116 -0.00000 0.00002 0.00002 0.45796 D5 2.58268 -0.00026 -0.00001 0.00004 0.00003 2.58271 D6 -1.60651 -0.00025 -0.00001 0.00001 0.00000 -1.60651 D7 2.55194 0.00117 -0.00000 -0.00001 -0.00002 2.55192 D8 -1.60652 -0.00025 -0.00001 0.00001 0.00000 -1.60651 D9 0.48748 -0.00023 -0.00001 -0.00003 -0.00003 0.48745 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000048 0.001800 YES RMS Displacement 0.000016 0.001200 YES Predicted change in Energy=-7.733655D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0921 -DE/DX = 0.0 ! ! R2 R(2,3) 1.537 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0912 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0927 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0921 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0912 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0927 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.6894 -DE/DX = 0.0 ! ! A2 A(1,2,5) 108.3208 -DE/DX = -0.0008 ! ! A3 A(1,2,6) 106.1293 -DE/DX = 0.0009 ! ! A4 A(3,2,5) 112.0462 -DE/DX = -0.0005 ! ! A5 A(3,2,6) 111.0922 -DE/DX = 0.0005 ! ! A6 A(5,2,6) 107.2783 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.6893 -DE/DX = 0.0 ! ! A8 A(2,3,7) 112.0463 -DE/DX = -0.0005 ! ! A9 A(2,3,8) 111.092 -DE/DX = 0.0005 ! ! A10 A(4,3,7) 108.3206 -DE/DX = -0.0008 ! ! A11 A(4,3,8) 106.1293 -DE/DX = 0.0009 ! ! A12 A(7,3,8) 107.2785 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -95.5002 -DE/DX = 0.0026 ! ! D2 D(1,2,3,7) 26.238 -DE/DX = 0.0012 ! ! D3 D(1,2,3,8) 146.2153 -DE/DX = 0.0012 ! ! D4 D(5,2,3,4) 26.2382 -DE/DX = 0.0012 ! ! D5 D(5,2,3,7) 147.9764 -DE/DX = -0.0003 ! ! D6 D(5,2,3,8) -92.0463 -DE/DX = -0.0002 ! ! D7 D(6,2,3,4) 146.2152 -DE/DX = 0.0012 ! ! D8 D(6,2,3,7) -92.0466 -DE/DX = -0.0002 ! ! D9 D(6,2,3,8) 27.9307 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00078130 RMS(Int)= 0.00126465 Iteration 2 RMS(Cart)= 0.00000126 RMS(Int)= 0.00126465 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126465 Iteration 1 RMS(Cart)= 0.00045885 RMS(Int)= 0.00074301 Iteration 2 RMS(Cart)= 0.00026959 RMS(Int)= 0.00082815 Iteration 3 RMS(Cart)= 0.00015840 RMS(Int)= 0.00094301 Iteration 4 RMS(Cart)= 0.00009308 RMS(Int)= 0.00102563 Iteration 5 RMS(Cart)= 0.00005470 RMS(Int)= 0.00107814 Iteration 6 RMS(Cart)= 0.00003214 RMS(Int)= 0.00111016 Iteration 7 RMS(Cart)= 0.00001889 RMS(Int)= 0.00112933 Iteration 8 RMS(Cart)= 0.00001110 RMS(Int)= 0.00114072 Iteration 9 RMS(Cart)= 0.00000652 RMS(Int)= 0.00114745 Iteration 10 RMS(Cart)= 0.00000383 RMS(Int)= 0.00115142 Iteration 11 RMS(Cart)= 0.00000225 RMS(Int)= 0.00115376 Iteration 12 RMS(Cart)= 0.00000132 RMS(Int)= 0.00115514 Iteration 13 RMS(Cart)= 0.00000078 RMS(Int)= 0.00115595 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.632907 -0.741197 1.583222 2 6 0 0.000423 0.004546 1.098100 3 6 0 1.427609 -0.004547 1.668595 4 1 0 1.552018 0.741197 2.456612 5 1 0 -0.476862 0.979624 1.208395 6 1 0 -0.000498 -0.238602 0.032774 7 1 0 1.697352 -0.979623 2.077505 8 1 0 2.162627 0.238603 0.897448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092055 0.000000 3 C 2.189901 1.537012 0.000000 4 H 2.781043 2.189899 1.092055 0.000000 5 H 1.768070 1.091212 2.192575 2.394003 0.000000 6 H 1.748266 1.092722 2.184074 3.040609 1.758717 7 H 2.394007 2.192577 1.091212 1.768068 3.053066 8 H 3.040609 2.184072 1.092721 1.748266 2.759113 6 7 8 6 H 0.000000 7 H 2.759119 0.000000 8 H 2.377918 1.758718 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.0881767 19.7897093 19.7273038 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1089199128 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.72D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000425 -0.000756 -0.001062 Rot= 1.000000 0.000063 0.000000 -0.000158 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8557881745 A.U. after 6 cycles NFock= 6 Conv=0.29D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000762985 0.001975130 0.002020055 2 6 0.000782628 -0.002842701 -0.001956365 3 6 0.000781622 0.002842689 -0.001956909 4 1 -0.000839613 -0.001975340 0.001989456 5 1 0.000001457 0.000108487 -0.000158900 6 1 0.000005183 -0.000144348 0.000106129 7 1 0.000108728 -0.000108577 -0.000116586 8 1 -0.000077020 0.000144659 0.000073120 ------------------------------------------------------------------- Cartesian Forces: Max 0.002842701 RMS 0.001327740 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002272751 RMS 0.000672156 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 531 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01227 0.05237 0.05325 0.05400 0.15951 Eigenvalues --- 0.16000 0.16000 0.16000 0.16130 0.16702 Eigenvalues --- 0.28269 0.34625 0.34636 0.34636 0.34636 Eigenvalues --- 0.34643 0.356021000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.71466533D-06 EMin= 1.22658006D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00335080 RMS(Int)= 0.00000903 Iteration 2 RMS(Cart)= 0.00000862 RMS(Int)= 0.00000186 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000186 Iteration 1 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06368 -0.00001 0.00000 0.00003 0.00003 2.06371 R2 2.90453 -0.00003 0.00000 -0.00035 -0.00035 2.90418 R3 2.06209 0.00008 0.00000 0.00002 0.00002 2.06211 R4 2.06495 -0.00007 0.00000 0.00004 0.00004 2.06498 R5 2.06368 -0.00001 0.00000 0.00003 0.00003 2.06371 R6 2.06209 0.00008 0.00000 0.00002 0.00002 2.06211 R7 2.06494 -0.00007 0.00000 0.00004 0.00004 2.06498 A1 1.94935 -0.00005 0.00000 -0.00007 -0.00007 1.94928 A2 1.88772 -0.00071 0.00000 0.00304 0.00304 1.89076 A3 1.85527 0.00077 0.00000 -0.00296 -0.00296 1.85231 A4 1.95401 -0.00033 0.00000 0.00149 0.00149 1.95551 A5 1.94049 0.00036 0.00000 -0.00172 -0.00172 1.93877 A6 1.87235 -0.00000 0.00000 0.00010 0.00010 1.87246 A7 1.94935 -0.00005 0.00000 -0.00007 -0.00007 1.94928 A8 1.95402 -0.00033 0.00000 0.00149 0.00149 1.95551 A9 1.94049 0.00036 0.00000 -0.00172 -0.00172 1.93877 A10 1.88771 -0.00071 0.00000 0.00304 0.00304 1.89075 A11 1.85527 0.00077 0.00000 -0.00296 -0.00296 1.85231 A12 1.87236 -0.00000 0.00000 0.00010 0.00010 1.87246 D1 -1.65807 0.00227 0.00000 0.00000 0.00000 -1.65807 D2 0.46188 0.00108 0.00000 0.00495 0.00495 0.46683 D3 2.55589 0.00110 0.00000 0.00492 0.00492 2.56081 D4 0.46188 0.00108 0.00000 0.00495 0.00495 0.46684 D5 2.58183 -0.00011 0.00000 0.00990 0.00991 2.59173 D6 -1.60735 -0.00009 0.00000 0.00987 0.00987 -1.59748 D7 2.55589 0.00110 0.00000 0.00492 0.00492 2.56080 D8 -1.60735 -0.00009 0.00000 0.00987 0.00987 -1.59748 D9 0.48666 -0.00008 0.00000 0.00983 0.00983 0.49649 Item Value Threshold Converged? Maximum Force 0.000130 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.007103 0.001800 NO RMS Displacement 0.003351 0.001200 NO Predicted change in Energy=-3.370096D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.633938 -0.739933 1.584029 2 6 0 0.000104 0.005391 1.099160 3 6 0 1.427109 -0.005392 1.669582 4 1 0 1.552209 0.739933 2.457907 5 1 0 -0.475734 0.981718 1.204667 6 1 0 0.000319 -0.242361 0.034874 7 1 0 1.699105 -0.981716 2.074026 8 1 0 2.160587 0.242362 0.898407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092070 0.000000 3 C 2.189699 1.536828 0.000000 4 H 2.780809 2.189697 1.092070 0.000000 5 H 1.770036 1.091223 2.193477 2.396168 0.000000 6 H 1.746352 1.092743 2.182694 3.040453 1.758809 7 H 2.396173 2.193479 1.091222 1.770034 3.056270 8 H 3.040452 2.182692 1.092742 1.746352 2.755110 6 7 8 6 H 0.000000 7 H 2.755116 0.000000 8 H 2.376426 1.758811 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.0813046 19.8003141 19.7255922 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1111996032 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.72D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000429 0.000783 0.001075 Rot= 1.000000 -0.000065 0.000000 0.000164 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8557915354 A.U. after 6 cycles NFock= 6 Conv=0.43D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000884410 0.002213851 0.002246803 2 6 0.000878180 -0.003381042 -0.002248022 3 6 0.000913462 0.003381044 -0.002234062 4 1 -0.000907940 -0.002214067 0.002237404 5 1 -0.000000307 -0.000000069 -0.000000849 6 1 -0.000000984 0.000001915 -0.000000508 7 1 0.000001055 -0.000000019 -0.000000872 8 1 0.000000945 -0.000001611 0.000000105 ------------------------------------------------------------------- Cartesian Forces: Max 0.003381044 RMS 0.001527212 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002590369 RMS 0.000762365 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 531 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.36D-06 DEPred=-3.37D-06 R= 9.97D-01 TightC=F SS= 1.41D+00 RLast= 2.31D-02 DXNew= 5.0454D-01 6.9290D-02 Trust test= 9.97D-01 RLast= 2.31D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01230 0.05220 0.05327 0.05418 0.15948 Eigenvalues --- 0.16000 0.16000 0.16000 0.16132 0.16703 Eigenvalues --- 0.28269 0.34625 0.34636 0.34636 0.34636 Eigenvalues --- 0.34643 0.356021000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.23011988D-02 Quartic linear search produced a step of -0.00050. Iteration 1 RMS(Cart)= 0.00001621 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06371 0.00000 -0.00000 0.00000 0.00000 2.06371 R2 2.90418 -0.00000 0.00000 -0.00000 -0.00000 2.90418 R3 2.06211 -0.00000 -0.00000 -0.00000 -0.00000 2.06211 R4 2.06498 0.00000 -0.00000 0.00000 0.00000 2.06498 R5 2.06371 0.00000 -0.00000 0.00000 0.00000 2.06371 R6 2.06211 -0.00000 -0.00000 -0.00000 -0.00000 2.06211 R7 2.06498 0.00000 -0.00000 0.00000 0.00000 2.06498 A1 1.94928 -0.00001 0.00000 0.00003 0.00003 1.94932 A2 1.89076 -0.00084 -0.00000 -0.00000 -0.00000 1.89075 A3 1.85231 0.00088 0.00000 -0.00001 -0.00000 1.85230 A4 1.95551 -0.00046 -0.00000 -0.00000 -0.00000 1.95550 A5 1.93877 0.00047 0.00000 -0.00000 -0.00000 1.93877 A6 1.87246 0.00000 -0.00000 -0.00002 -0.00002 1.87244 A7 1.94928 -0.00001 0.00000 0.00003 0.00003 1.94931 A8 1.95551 -0.00046 -0.00000 -0.00000 -0.00000 1.95550 A9 1.93877 0.00047 0.00000 -0.00000 -0.00000 1.93877 A10 1.89075 -0.00084 -0.00000 -0.00000 -0.00000 1.89075 A11 1.85231 0.00088 0.00000 -0.00001 -0.00000 1.85230 A12 1.87246 0.00000 -0.00000 -0.00002 -0.00002 1.87244 D1 -1.65807 0.00259 -0.00000 0.00000 0.00000 -1.65806 D2 0.46683 0.00116 -0.00000 0.00002 0.00002 0.46685 D3 2.56081 0.00118 -0.00000 -0.00001 -0.00002 2.56079 D4 0.46684 0.00116 -0.00000 0.00002 0.00002 0.46685 D5 2.59173 -0.00026 -0.00000 0.00004 0.00003 2.59177 D6 -1.59748 -0.00025 -0.00000 0.00001 0.00000 -1.59748 D7 2.56080 0.00118 -0.00000 -0.00001 -0.00002 2.56079 D8 -1.59748 -0.00025 -0.00000 0.00001 0.00000 -1.59748 D9 0.49649 -0.00024 -0.00000 -0.00003 -0.00003 0.49646 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000048 0.001800 YES RMS Displacement 0.000016 0.001200 YES Predicted change in Energy=-7.772274D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0921 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5368 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0912 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0927 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0921 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0912 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0927 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.6856 -DE/DX = 0.0 ! ! A2 A(1,2,5) 108.3324 -DE/DX = -0.0008 ! ! A3 A(1,2,6) 106.1293 -DE/DX = 0.0009 ! ! A4 A(3,2,5) 112.0422 -DE/DX = -0.0005 ! ! A5 A(3,2,6) 111.0836 -DE/DX = 0.0005 ! ! A6 A(5,2,6) 107.2839 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.6855 -DE/DX = 0.0 ! ! A8 A(2,3,7) 112.0423 -DE/DX = -0.0005 ! ! A9 A(2,3,8) 111.0834 -DE/DX = 0.0005 ! ! A10 A(4,3,7) 108.3323 -DE/DX = -0.0008 ! ! A11 A(4,3,8) 106.1294 -DE/DX = 0.0009 ! ! A12 A(7,3,8) 107.2842 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -95.0002 -DE/DX = 0.0026 ! ! D2 D(1,2,3,7) 26.7475 -DE/DX = 0.0012 ! ! D3 D(1,2,3,8) 146.7234 -DE/DX = 0.0012 ! ! D4 D(5,2,3,4) 26.7477 -DE/DX = 0.0012 ! ! D5 D(5,2,3,7) 148.4953 -DE/DX = -0.0003 ! ! D6 D(5,2,3,8) -91.5288 -DE/DX = -0.0002 ! ! D7 D(6,2,3,4) 146.7233 -DE/DX = 0.0012 ! ! D8 D(6,2,3,7) -91.529 -DE/DX = -0.0002 ! ! D9 D(6,2,3,8) 28.4468 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00078054 RMS(Int)= 0.00126468 Iteration 2 RMS(Cart)= 0.00000127 RMS(Int)= 0.00126468 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126468 Iteration 1 RMS(Cart)= 0.00045842 RMS(Int)= 0.00074305 Iteration 2 RMS(Cart)= 0.00026934 RMS(Int)= 0.00082820 Iteration 3 RMS(Cart)= 0.00015827 RMS(Int)= 0.00094306 Iteration 4 RMS(Cart)= 0.00009301 RMS(Int)= 0.00102570 Iteration 5 RMS(Cart)= 0.00005466 RMS(Int)= 0.00107822 Iteration 6 RMS(Cart)= 0.00003212 RMS(Int)= 0.00111024 Iteration 7 RMS(Cart)= 0.00001888 RMS(Int)= 0.00112943 Iteration 8 RMS(Cart)= 0.00001109 RMS(Int)= 0.00114082 Iteration 9 RMS(Cart)= 0.00000652 RMS(Int)= 0.00114755 Iteration 10 RMS(Cart)= 0.00000383 RMS(Int)= 0.00115152 Iteration 11 RMS(Cart)= 0.00000225 RMS(Int)= 0.00115386 Iteration 12 RMS(Cart)= 0.00000132 RMS(Int)= 0.00115524 Iteration 13 RMS(Cart)= 0.00000078 RMS(Int)= 0.00115605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.633997 -0.738190 1.586345 2 6 0 0.000502 0.004572 1.098151 3 6 0 1.427516 -0.004572 1.668577 4 1 0 1.550656 0.738190 2.459626 5 1 0 -0.475052 0.980956 1.204403 6 1 0 -0.000702 -0.243035 0.033831 7 1 0 1.698793 -0.980955 2.073365 8 1 0 2.162045 0.243036 0.898355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092070 0.000000 3 C 2.189702 1.536827 0.000000 4 H 2.777594 2.189700 1.092070 0.000000 5 H 1.768221 1.091222 2.192370 2.395414 0.000000 6 H 1.748297 1.092743 2.183819 3.042037 1.758806 7 H 2.395419 2.192372 1.091222 1.768220 3.054470 8 H 3.042037 2.183816 1.092742 1.748297 2.755444 6 7 8 6 H 0.000000 7 H 2.755450 0.000000 8 H 2.379315 1.758807 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.0797754 19.7943353 19.7314691 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1110591627 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.72D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000423 -0.000759 -0.001057 Rot= 1.000000 0.000063 0.000000 -0.000159 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8558431188 A.U. after 6 cycles NFock= 6 Conv=0.29D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000763777 0.001995385 0.002023182 2 6 0.000783827 -0.002872667 -0.001959964 3 6 0.000783234 0.002872654 -0.001960347 4 1 -0.000841181 -0.001995587 0.001992255 5 1 0.000001301 0.000107802 -0.000159111 6 1 0.000004971 -0.000143746 0.000106844 7 1 0.000108988 -0.000107888 -0.000116630 8 1 -0.000077362 0.000144047 0.000073772 ------------------------------------------------------------------- Cartesian Forces: Max 0.002872667 RMS 0.001336540 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002285391 RMS 0.000675879 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 532 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01230 0.05237 0.05327 0.05402 0.15951 Eigenvalues --- 0.16000 0.16000 0.16000 0.16131 0.16703 Eigenvalues --- 0.28269 0.34625 0.34636 0.34636 0.34636 Eigenvalues --- 0.34643 0.356021000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.67816007D-06 EMin= 1.23033622D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00333517 RMS(Int)= 0.00000895 Iteration 2 RMS(Cart)= 0.00000854 RMS(Int)= 0.00000185 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000185 Iteration 1 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06371 -0.00001 0.00000 0.00003 0.00003 2.06374 R2 2.90418 -0.00003 0.00000 -0.00035 -0.00035 2.90383 R3 2.06211 0.00008 0.00000 0.00002 0.00002 2.06213 R4 2.06498 -0.00007 0.00000 0.00004 0.00004 2.06502 R5 2.06371 -0.00001 0.00000 0.00003 0.00003 2.06374 R6 2.06211 0.00008 0.00000 0.00002 0.00002 2.06213 R7 2.06498 -0.00007 0.00000 0.00004 0.00004 2.06502 A1 1.94929 -0.00005 0.00000 -0.00007 -0.00007 1.94921 A2 1.88792 -0.00072 0.00000 0.00303 0.00303 1.89095 A3 1.85527 0.00077 0.00000 -0.00295 -0.00295 1.85232 A4 1.95394 -0.00033 0.00000 0.00149 0.00149 1.95543 A5 1.94034 0.00036 0.00000 -0.00171 -0.00171 1.93863 A6 1.87245 -0.00000 0.00000 0.00010 0.00010 1.87256 A7 1.94928 -0.00005 0.00000 -0.00007 -0.00007 1.94921 A8 1.95395 -0.00033 0.00000 0.00149 0.00149 1.95543 A9 1.94034 0.00036 0.00000 -0.00171 -0.00171 1.93863 A10 1.88792 -0.00072 0.00000 0.00303 0.00303 1.89094 A11 1.85527 0.00077 0.00000 -0.00295 -0.00295 1.85232 A12 1.87246 -0.00000 0.00000 0.00010 0.00010 1.87256 D1 -1.64934 0.00229 0.00000 0.00000 0.00000 -1.64934 D2 0.47077 0.00109 0.00000 0.00493 0.00493 0.47570 D3 2.56476 0.00110 0.00000 0.00489 0.00489 2.56965 D4 0.47077 0.00109 0.00000 0.00493 0.00493 0.47570 D5 2.59088 -0.00011 0.00000 0.00986 0.00986 2.60075 D6 -1.59831 -0.00010 0.00000 0.00982 0.00982 -1.58849 D7 2.56476 0.00110 0.00000 0.00489 0.00489 2.56965 D8 -1.59832 -0.00010 0.00000 0.00982 0.00982 -1.58849 D9 0.49567 -0.00008 0.00000 0.00979 0.00979 0.50546 Item Value Threshold Converged? Maximum Force 0.000130 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.007056 0.001800 NO RMS Displacement 0.003335 0.001200 NO Predicted change in Energy=-3.351901D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.635020 -0.736926 1.587145 2 6 0 0.000188 0.005417 1.099202 3 6 0 1.427019 -0.005418 1.669555 4 1 0 1.550845 0.736926 2.460910 5 1 0 -0.473919 0.983024 1.200685 6 1 0 0.000101 -0.246768 0.035937 7 1 0 1.700535 -0.983023 2.069891 8 1 0 2.160012 0.246769 0.899327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092085 0.000000 3 C 2.189498 1.536642 0.000000 4 H 2.777357 2.189496 1.092085 0.000000 5 H 1.770179 1.091234 2.193268 2.397583 0.000000 6 H 1.746390 1.092763 2.182442 3.041868 1.758898 7 H 2.397587 2.193270 1.091234 1.770177 3.057631 8 H 3.041867 2.182440 1.092762 1.746390 2.751451 6 7 8 6 H 0.000000 7 H 2.751457 0.000000 8 H 2.377864 1.758900 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.0728849 19.8049281 19.7297885 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1133433128 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.72D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000426 0.000784 0.001065 Rot= 1.000000 -0.000065 0.000000 0.000164 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8558464615 A.U. after 6 cycles NFock= 6 Conv=0.43D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000884380 0.002233765 0.002247340 2 6 0.000878012 -0.003411331 -0.002248609 3 6 0.000913989 0.003411333 -0.002234375 4 1 -0.000908320 -0.002233973 0.002237757 5 1 -0.000000317 -0.000000085 -0.000000853 6 1 -0.000000993 0.000001907 -0.000000501 7 1 0.000001064 0.000000000 -0.000000864 8 1 0.000000945 -0.000001616 0.000000106 ------------------------------------------------------------------- Cartesian Forces: Max 0.003411333 RMS 0.001535347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002601272 RMS 0.000765596 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 532 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.34D-06 DEPred=-3.35D-06 R= 9.97D-01 TightC=F SS= 1.41D+00 RLast= 2.30D-02 DXNew= 5.0454D-01 6.8983D-02 Trust test= 9.97D-01 RLast= 2.30D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01234 0.05220 0.05328 0.05419 0.15948 Eigenvalues --- 0.16000 0.16000 0.16000 0.16132 0.16704 Eigenvalues --- 0.28269 0.34625 0.34636 0.34636 0.34636 Eigenvalues --- 0.34643 0.356021000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.23388989D-02 Quartic linear search produced a step of -0.00049. Iteration 1 RMS(Cart)= 0.00001623 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06374 0.00000 -0.00000 0.00000 0.00000 2.06374 R2 2.90383 -0.00000 0.00000 -0.00000 -0.00000 2.90383 R3 2.06213 -0.00000 -0.00000 -0.00000 -0.00000 2.06213 R4 2.06502 0.00000 -0.00000 0.00000 0.00000 2.06502 R5 2.06374 0.00000 -0.00000 0.00000 0.00000 2.06374 R6 2.06213 -0.00000 -0.00000 -0.00000 -0.00000 2.06213 R7 2.06502 0.00000 -0.00000 0.00000 0.00000 2.06502 A1 1.94921 -0.00001 0.00000 0.00003 0.00003 1.94925 A2 1.89095 -0.00084 -0.00000 -0.00000 -0.00000 1.89094 A3 1.85232 0.00089 0.00000 -0.00001 -0.00000 1.85232 A4 1.95543 -0.00046 -0.00000 -0.00000 -0.00000 1.95543 A5 1.93863 0.00047 0.00000 -0.00000 -0.00000 1.93863 A6 1.87256 0.00000 -0.00000 -0.00002 -0.00002 1.87253 A7 1.94921 -0.00001 0.00000 0.00003 0.00003 1.94925 A8 1.95543 -0.00046 -0.00000 -0.00000 -0.00000 1.95543 A9 1.93863 0.00047 0.00000 -0.00000 -0.00000 1.93863 A10 1.89094 -0.00084 -0.00000 -0.00000 -0.00000 1.89094 A11 1.85232 0.00089 0.00000 -0.00001 -0.00000 1.85232 A12 1.87256 0.00000 -0.00000 -0.00002 -0.00002 1.87254 D1 -1.64934 0.00260 -0.00000 0.00000 0.00000 -1.64934 D2 0.47570 0.00117 -0.00000 0.00002 0.00002 0.47572 D3 2.56965 0.00118 -0.00000 -0.00001 -0.00002 2.56964 D4 0.47570 0.00117 -0.00000 0.00002 0.00002 0.47572 D5 2.60075 -0.00026 -0.00000 0.00004 0.00003 2.60078 D6 -1.58849 -0.00025 -0.00000 0.00001 0.00000 -1.58849 D7 2.56965 0.00118 -0.00000 -0.00001 -0.00002 2.56964 D8 -1.58849 -0.00025 -0.00000 0.00001 0.00000 -1.58849 D9 0.50546 -0.00024 -0.00000 -0.00003 -0.00003 0.50543 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000048 0.001800 YES RMS Displacement 0.000016 0.001200 YES Predicted change in Energy=-7.805337D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0921 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5366 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0912 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0928 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0921 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0912 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0928 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.6817 -DE/DX = 0.0 ! ! A2 A(1,2,5) 108.3433 -DE/DX = -0.0008 ! ! A3 A(1,2,6) 106.1302 -DE/DX = 0.0009 ! ! A4 A(3,2,5) 112.0379 -DE/DX = -0.0005 ! ! A5 A(3,2,6) 111.0754 -DE/DX = 0.0005 ! ! A6 A(5,2,6) 107.2896 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.6816 -DE/DX = 0.0 ! ! A8 A(2,3,7) 112.0381 -DE/DX = -0.0005 ! ! A9 A(2,3,8) 111.0752 -DE/DX = 0.0005 ! ! A10 A(4,3,7) 108.3431 -DE/DX = -0.0008 ! ! A11 A(4,3,8) 106.1303 -DE/DX = 0.0009 ! ! A12 A(7,3,8) 107.2898 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -94.5002 -DE/DX = 0.0026 ! ! D2 D(1,2,3,7) 27.2557 -DE/DX = 0.0012 ! ! D3 D(1,2,3,8) 147.2302 -DE/DX = 0.0012 ! ! D4 D(5,2,3,4) 27.2559 -DE/DX = 0.0012 ! ! D5 D(5,2,3,7) 149.0118 -DE/DX = -0.0003 ! ! D6 D(5,2,3,8) -91.0137 -DE/DX = -0.0002 ! ! D7 D(6,2,3,4) 147.2301 -DE/DX = 0.0012 ! ! D8 D(6,2,3,7) -91.014 -DE/DX = -0.0002 ! ! D9 D(6,2,3,8) 28.9605 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00077978 RMS(Int)= 0.00126470 Iteration 2 RMS(Cart)= 0.00000127 RMS(Int)= 0.00126470 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126470 Iteration 1 RMS(Cart)= 0.00045799 RMS(Int)= 0.00074310 Iteration 2 RMS(Cart)= 0.00026910 RMS(Int)= 0.00082825 Iteration 3 RMS(Cart)= 0.00015813 RMS(Int)= 0.00094312 Iteration 4 RMS(Cart)= 0.00009293 RMS(Int)= 0.00102577 Iteration 5 RMS(Cart)= 0.00005461 RMS(Int)= 0.00107830 Iteration 6 RMS(Cart)= 0.00003210 RMS(Int)= 0.00111033 Iteration 7 RMS(Cart)= 0.00001886 RMS(Int)= 0.00112952 Iteration 8 RMS(Cart)= 0.00001109 RMS(Int)= 0.00114091 Iteration 9 RMS(Cart)= 0.00000652 RMS(Int)= 0.00114765 Iteration 10 RMS(Cart)= 0.00000383 RMS(Int)= 0.00115162 Iteration 11 RMS(Cart)= 0.00000225 RMS(Int)= 0.00115396 Iteration 12 RMS(Cart)= 0.00000132 RMS(Int)= 0.00115534 Iteration 13 RMS(Cart)= 0.00000078 RMS(Int)= 0.00115615 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.635076 -0.735174 1.589453 2 6 0 0.000584 0.004594 1.098197 3 6 0 1.427425 -0.004595 1.668554 4 1 0 1.549295 0.735174 2.462621 5 1 0 -0.473243 0.982259 1.200421 6 1 0 -0.000915 -0.247446 0.034898 7 1 0 1.700227 -0.982258 2.069234 8 1 0 2.161464 0.247447 0.899275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092086 0.000000 3 C 2.189501 1.536642 0.000000 4 H 2.774135 2.189499 1.092086 0.000000 5 H 1.768365 1.091234 2.192161 2.396844 0.000000 6 H 1.748336 1.092763 2.183567 3.043441 1.758895 7 H 2.396848 2.192163 1.091234 1.768363 3.055837 8 H 3.043440 2.183564 1.092762 1.748336 2.751785 6 7 8 6 H 0.000000 7 H 2.751792 0.000000 8 H 2.380746 1.758897 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.0713494 19.7989401 19.7356715 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1132016132 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.72D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000421 -0.000763 -0.001053 Rot= 1.000000 0.000064 0.000000 -0.000159 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8558982772 A.U. after 6 cycles NFock= 6 Conv=0.29D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000763901 0.002014100 0.002024571 2 6 0.000784344 -0.002900301 -0.001961825 3 6 0.000784143 0.002900287 -0.001962055 4 1 -0.000842036 -0.002014293 0.001993331 5 1 0.000001144 0.000107121 -0.000159321 6 1 0.000004759 -0.000143142 0.000107550 7 1 0.000109246 -0.000107203 -0.000116669 8 1 -0.000077698 0.000143430 0.000074419 ------------------------------------------------------------------- Cartesian Forces: Max 0.002900301 RMS 0.001344260 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002296166 RMS 0.000679057 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 533 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01234 0.05238 0.05328 0.05403 0.15951 Eigenvalues --- 0.16000 0.16000 0.16000 0.16131 0.16704 Eigenvalues --- 0.28269 0.34625 0.34636 0.34636 0.34636 Eigenvalues --- 0.34643 0.356021000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.64175948D-06 EMin= 1.23411158D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00331956 RMS(Int)= 0.00000886 Iteration 2 RMS(Cart)= 0.00000847 RMS(Int)= 0.00000183 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000183 Iteration 1 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06374 -0.00001 0.00000 0.00003 0.00003 2.06377 R2 2.90383 -0.00003 0.00000 -0.00035 -0.00035 2.90348 R3 2.06213 0.00008 0.00000 0.00002 0.00002 2.06216 R4 2.06502 -0.00007 0.00000 0.00004 0.00004 2.06506 R5 2.06374 -0.00001 0.00000 0.00003 0.00003 2.06377 R6 2.06213 0.00008 0.00000 0.00002 0.00002 2.06215 R7 2.06502 -0.00007 0.00000 0.00004 0.00004 2.06506 A1 1.94922 -0.00005 0.00000 -0.00007 -0.00007 1.94914 A2 1.88811 -0.00072 0.00000 0.00302 0.00301 1.89112 A3 1.85529 0.00078 0.00000 -0.00293 -0.00294 1.85235 A4 1.95387 -0.00033 0.00000 0.00148 0.00148 1.95535 A5 1.94020 0.00036 0.00000 -0.00170 -0.00170 1.93849 A6 1.87255 -0.00000 0.00000 0.00010 0.00010 1.87266 A7 1.94921 -0.00005 0.00000 -0.00007 -0.00007 1.94914 A8 1.95387 -0.00033 0.00000 0.00148 0.00148 1.95535 A9 1.94020 0.00036 0.00000 -0.00170 -0.00170 1.93849 A10 1.88811 -0.00072 0.00000 0.00302 0.00301 1.89112 A11 1.85529 0.00078 0.00000 -0.00293 -0.00294 1.85235 A12 1.87256 -0.00000 0.00000 0.00010 0.00010 1.87266 D1 -1.64061 0.00230 0.00000 0.00000 0.00000 -1.64061 D2 0.47964 0.00109 0.00000 0.00491 0.00491 0.48455 D3 2.57360 0.00111 0.00000 0.00487 0.00487 2.57848 D4 0.47964 0.00109 0.00000 0.00491 0.00491 0.48455 D5 2.59990 -0.00011 0.00000 0.00982 0.00982 2.60971 D6 -1.58932 -0.00010 0.00000 0.00978 0.00978 -1.57954 D7 2.57360 0.00111 0.00000 0.00487 0.00487 2.57848 D8 -1.58933 -0.00010 0.00000 0.00978 0.00978 -1.57955 D9 0.50464 -0.00008 0.00000 0.00975 0.00974 0.51438 Item Value Threshold Converged? Maximum Force 0.000130 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.007008 0.001800 NO RMS Displacement 0.003319 0.001200 NO Predicted change in Energy=-3.333749D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.636092 -0.733909 1.590245 2 6 0 0.000273 0.005440 1.099239 3 6 0 1.426932 -0.005441 1.669523 4 1 0 1.549484 0.733909 2.463895 5 1 0 -0.472107 0.984303 1.196714 6 1 0 -0.000126 -0.251154 0.037009 7 1 0 1.701959 -0.984302 2.065765 8 1 0 2.159437 0.251156 0.900260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092101 0.000000 3 C 2.189296 1.536457 0.000000 4 H 2.773896 2.189294 1.092101 0.000000 5 H 1.770314 1.091246 2.193055 2.399015 0.000000 6 H 1.746438 1.092783 2.182195 3.043258 1.758988 7 H 2.399020 2.193057 1.091245 1.770312 3.058957 8 H 3.043257 2.182192 1.092781 1.746438 2.747802 6 7 8 6 H 0.000000 7 H 2.747809 0.000000 8 H 2.379335 1.758989 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.0644455 19.8095171 19.7340191 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1154885247 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.72D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000422 0.000785 0.001056 Rot= 1.000000 -0.000065 0.000000 0.000164 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8559016019 A.U. after 6 cycles NFock= 6 Conv=0.43D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000883680 0.002252121 0.002246156 2 6 0.000877182 -0.003439237 -0.002247472 3 6 0.000913807 0.003439238 -0.002232983 4 1 -0.000907999 -0.002252319 0.002236400 5 1 -0.000000325 -0.000000099 -0.000000858 6 1 -0.000001002 0.000001897 -0.000000493 7 1 0.000001072 0.000000020 -0.000000855 8 1 0.000000944 -0.000001621 0.000000106 ------------------------------------------------------------------- Cartesian Forces: Max 0.003439238 RMS 0.001542395 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002610314 RMS 0.000768279 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 533 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.32D-06 DEPred=-3.33D-06 R= 9.97D-01 TightC=F SS= 1.41D+00 RLast= 2.29D-02 DXNew= 5.0454D-01 6.8677D-02 Trust test= 9.97D-01 RLast= 2.29D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01238 0.05221 0.05329 0.05421 0.15947 Eigenvalues --- 0.16000 0.16000 0.16000 0.16133 0.16705 Eigenvalues --- 0.28268 0.34625 0.34636 0.34636 0.34636 Eigenvalues --- 0.34643 0.356031000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.23767686D-02 Quartic linear search produced a step of -0.00048. Iteration 1 RMS(Cart)= 0.00001625 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06377 0.00000 -0.00000 0.00000 0.00000 2.06377 R2 2.90348 -0.00000 0.00000 -0.00000 -0.00000 2.90348 R3 2.06216 -0.00000 -0.00000 -0.00000 -0.00000 2.06216 R4 2.06506 0.00000 -0.00000 0.00000 0.00000 2.06506 R5 2.06377 0.00000 -0.00000 0.00000 0.00000 2.06377 R6 2.06215 -0.00000 -0.00000 -0.00000 -0.00000 2.06215 R7 2.06506 0.00000 -0.00000 0.00000 0.00000 2.06506 A1 1.94914 -0.00001 0.00000 0.00003 0.00003 1.94918 A2 1.89112 -0.00085 -0.00000 -0.00000 -0.00000 1.89112 A3 1.85235 0.00089 0.00000 -0.00001 -0.00000 1.85235 A4 1.95535 -0.00047 -0.00000 -0.00000 -0.00000 1.95535 A5 1.93849 0.00047 0.00000 -0.00000 -0.00000 1.93849 A6 1.87266 0.00000 -0.00000 -0.00002 -0.00002 1.87263 A7 1.94914 -0.00001 0.00000 0.00003 0.00003 1.94918 A8 1.95535 -0.00047 -0.00000 -0.00000 -0.00000 1.95535 A9 1.93849 0.00047 0.00000 -0.00000 -0.00000 1.93849 A10 1.89112 -0.00085 -0.00000 -0.00000 -0.00000 1.89112 A11 1.85235 0.00089 0.00000 -0.00001 -0.00000 1.85235 A12 1.87266 0.00000 -0.00000 -0.00002 -0.00002 1.87264 D1 -1.64061 0.00261 -0.00000 0.00000 0.00000 -1.64061 D2 0.48455 0.00117 -0.00000 0.00002 0.00002 0.48457 D3 2.57848 0.00119 -0.00000 -0.00001 -0.00001 2.57846 D4 0.48455 0.00117 -0.00000 0.00002 0.00002 0.48457 D5 2.60971 -0.00026 -0.00000 0.00004 0.00003 2.60975 D6 -1.57954 -0.00025 -0.00000 0.00001 0.00000 -1.57954 D7 2.57848 0.00119 -0.00000 -0.00001 -0.00001 2.57846 D8 -1.57955 -0.00025 -0.00000 0.00001 0.00000 -1.57955 D9 0.51438 -0.00024 -0.00000 -0.00003 -0.00003 0.51435 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000048 0.001800 YES RMS Displacement 0.000016 0.001200 YES Predicted change in Energy=-7.832868D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0921 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5365 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0912 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0928 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0921 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0912 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0928 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.6778 -DE/DX = 0.0 ! ! A2 A(1,2,5) 108.3534 -DE/DX = -0.0008 ! ! A3 A(1,2,6) 106.1319 -DE/DX = 0.0009 ! ! A4 A(3,2,5) 112.0333 -DE/DX = -0.0005 ! ! A5 A(3,2,6) 111.0675 -DE/DX = 0.0005 ! ! A6 A(5,2,6) 107.2953 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.6776 -DE/DX = 0.0 ! ! A8 A(2,3,7) 112.0334 -DE/DX = -0.0005 ! ! A9 A(2,3,8) 111.0673 -DE/DX = 0.0005 ! ! A10 A(4,3,7) 108.3533 -DE/DX = -0.0008 ! ! A11 A(4,3,8) 106.132 -DE/DX = 0.0009 ! ! A12 A(7,3,8) 107.2955 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -94.0002 -DE/DX = 0.0026 ! ! D2 D(1,2,3,7) 27.7626 -DE/DX = 0.0012 ! ! D3 D(1,2,3,8) 147.7358 -DE/DX = 0.0012 ! ! D4 D(5,2,3,4) 27.7628 -DE/DX = 0.0012 ! ! D5 D(5,2,3,7) 149.5257 -DE/DX = -0.0003 ! ! D6 D(5,2,3,8) -90.5011 -DE/DX = -0.0003 ! ! D7 D(6,2,3,4) 147.7357 -DE/DX = 0.0012 ! ! D8 D(6,2,3,7) -90.5014 -DE/DX = -0.0003 ! ! D9 D(6,2,3,8) 29.4718 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00077902 RMS(Int)= 0.00126473 Iteration 2 RMS(Cart)= 0.00000127 RMS(Int)= 0.00126473 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126473 Iteration 1 RMS(Cart)= 0.00045756 RMS(Int)= 0.00074314 Iteration 2 RMS(Cart)= 0.00026886 RMS(Int)= 0.00082830 Iteration 3 RMS(Cart)= 0.00015800 RMS(Int)= 0.00094318 Iteration 4 RMS(Cart)= 0.00009285 RMS(Int)= 0.00102584 Iteration 5 RMS(Cart)= 0.00005457 RMS(Int)= 0.00107838 Iteration 6 RMS(Cart)= 0.00003207 RMS(Int)= 0.00111042 Iteration 7 RMS(Cart)= 0.00001885 RMS(Int)= 0.00112961 Iteration 8 RMS(Cart)= 0.00001108 RMS(Int)= 0.00114101 Iteration 9 RMS(Cart)= 0.00000651 RMS(Int)= 0.00114775 Iteration 10 RMS(Cart)= 0.00000383 RMS(Int)= 0.00115173 Iteration 11 RMS(Cart)= 0.00000225 RMS(Int)= 0.00115407 Iteration 12 RMS(Cart)= 0.00000132 RMS(Int)= 0.00115544 Iteration 13 RMS(Cart)= 0.00000078 RMS(Int)= 0.00115625 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.636143 -0.732149 1.592546 2 6 0 0.000667 0.004613 1.098238 3 6 0 1.427336 -0.004614 1.668526 4 1 0 1.547936 0.732149 2.465597 5 1 0 -0.471438 0.983535 1.196450 6 1 0 -0.001138 -0.251836 0.035974 7 1 0 1.701657 -0.983534 2.065112 8 1 0 2.160884 0.251837 0.900208 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092102 0.000000 3 C 2.189299 1.536456 0.000000 4 H 2.770666 2.189297 1.092102 0.000000 5 H 1.768500 1.091245 2.191949 2.398291 0.000000 6 H 1.748384 1.092783 2.183320 3.044820 1.758985 7 H 2.398296 2.191950 1.091245 1.768498 3.057168 8 H 3.044819 2.183316 1.092782 1.748384 2.748137 6 7 8 6 H 0.000000 7 H 2.748144 0.000000 8 H 2.382210 1.758986 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.0629048 19.8035206 19.7399076 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1153456847 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.72D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000419 -0.000766 -0.001049 Rot= 1.000000 0.000064 0.000000 -0.000160 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8559536107 A.U. after 6 cycles NFock= 6 Conv=0.29D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000763367 0.002031257 0.002024244 2 6 0.000784188 -0.002925574 -0.001961972 3 6 0.000784356 0.002925561 -0.001962057 4 1 -0.000842185 -0.002031439 0.001992708 5 1 0.000000986 0.000106445 -0.000159530 6 1 0.000004546 -0.000142536 0.000108249 7 1 0.000109502 -0.000106523 -0.000116705 8 1 -0.000078028 0.000142808 0.000075062 ------------------------------------------------------------------- Cartesian Forces: Max 0.002925574 RMS 0.001350897 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002305082 RMS 0.000681691 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 534 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01238 0.05238 0.05329 0.05405 0.15951 Eigenvalues --- 0.16000 0.16000 0.16000 0.16132 0.16706 Eigenvalues --- 0.28268 0.34625 0.34636 0.34636 0.34636 Eigenvalues --- 0.34643 0.356031000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.60549056D-06 EMin= 1.23790382D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00330400 RMS(Int)= 0.00000878 Iteration 2 RMS(Cart)= 0.00000839 RMS(Int)= 0.00000182 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000182 Iteration 1 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06377 -0.00001 0.00000 0.00003 0.00003 2.06380 R2 2.90348 -0.00003 0.00000 -0.00035 -0.00035 2.90313 R3 2.06216 0.00008 0.00000 0.00002 0.00002 2.06218 R4 2.06506 -0.00007 0.00000 0.00004 0.00004 2.06510 R5 2.06377 -0.00001 0.00000 0.00003 0.00003 2.06380 R6 2.06215 0.00008 0.00000 0.00002 0.00002 2.06218 R7 2.06506 -0.00007 0.00000 0.00004 0.00004 2.06509 A1 1.94915 -0.00005 0.00000 -0.00007 -0.00007 1.94907 A2 1.88829 -0.00072 0.00000 0.00300 0.00300 1.89129 A3 1.85532 0.00078 0.00000 -0.00292 -0.00292 1.85240 A4 1.95379 -0.00034 0.00000 0.00148 0.00147 1.95526 A5 1.94006 0.00037 0.00000 -0.00170 -0.00170 1.93836 A6 1.87265 -0.00000 0.00000 0.00010 0.00010 1.87275 A7 1.94914 -0.00005 0.00000 -0.00007 -0.00007 1.94907 A8 1.95379 -0.00034 0.00000 0.00148 0.00147 1.95527 A9 1.94006 0.00037 0.00000 -0.00170 -0.00170 1.93836 A10 1.88828 -0.00072 0.00000 0.00300 0.00300 1.89129 A11 1.85532 0.00078 0.00000 -0.00292 -0.00292 1.85240 A12 1.87266 -0.00000 0.00000 0.00010 0.00010 1.87276 D1 -1.63189 0.00231 0.00000 0.00000 0.00000 -1.63189 D2 0.48849 0.00110 0.00000 0.00489 0.00489 0.49338 D3 2.58243 0.00111 0.00000 0.00485 0.00485 2.58728 D4 0.48849 0.00110 0.00000 0.00489 0.00489 0.49338 D5 2.60887 -0.00011 0.00000 0.00977 0.00977 2.61864 D6 -1.58038 -0.00010 0.00000 0.00974 0.00974 -1.57064 D7 2.58243 0.00111 0.00000 0.00485 0.00485 2.58728 D8 -1.58038 -0.00010 0.00000 0.00974 0.00974 -1.57065 D9 0.51356 -0.00008 0.00000 0.00970 0.00970 0.52326 Item Value Threshold Converged? Maximum Force 0.000130 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.006983 0.001800 NO RMS Displacement 0.003304 0.001200 NO Predicted change in Energy=-3.315655D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.637152 -0.730883 1.593331 2 6 0 0.000360 0.005460 1.099271 3 6 0 1.426847 -0.005461 1.669486 4 1 0 1.548125 0.730884 2.466862 5 1 0 -0.470298 0.985555 1.192754 6 1 0 -0.000363 -0.255519 0.038090 7 1 0 1.703378 -0.985554 2.061650 8 1 0 2.158863 0.255520 0.901207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092117 0.000000 3 C 2.189093 1.536271 0.000000 4 H 2.770425 2.189091 1.092117 0.000000 5 H 1.770441 1.091258 2.192839 2.400467 0.000000 6 H 1.746495 1.092802 2.181951 3.044624 1.759077 7 H 2.400471 2.192841 1.091258 1.770440 3.060248 8 H 3.044623 2.181948 1.092800 1.746495 2.744165 6 7 8 6 H 0.000000 7 H 2.744172 0.000000 8 H 2.380838 1.759079 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.0559923 19.8140781 19.7382807 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1176336832 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.72D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000418 0.000785 0.001046 Rot= 1.000000 -0.000066 0.000000 0.000164 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8559569173 A.U. after 6 cycles NFock= 6 Conv=0.43D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000882321 0.002268903 0.002243274 2 6 0.000875703 -0.003464731 -0.002244634 3 6 0.000912924 0.003464733 -0.002229911 4 1 -0.000906986 -0.002269090 0.002233359 5 1 -0.000000333 -0.000000113 -0.000000864 6 1 -0.000001009 0.000001885 -0.000000485 7 1 0.000001079 0.000000039 -0.000000845 8 1 0.000000944 -0.000001626 0.000000106 ------------------------------------------------------------------- Cartesian Forces: Max 0.003464733 RMS 0.001548358 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002617503 RMS 0.000770418 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 534 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.31D-06 DEPred=-3.32D-06 R= 9.97D-01 TightC=F SS= 1.41D+00 RLast= 2.28D-02 DXNew= 5.0454D-01 6.8371D-02 Trust test= 9.97D-01 RLast= 2.28D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01241 0.05222 0.05331 0.05422 0.15947 Eigenvalues --- 0.16000 0.16000 0.16000 0.16134 0.16707 Eigenvalues --- 0.28268 0.34625 0.34636 0.34636 0.34636 Eigenvalues --- 0.34643 0.356031000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.24147836D-02 Quartic linear search produced a step of -0.00047. Iteration 1 RMS(Cart)= 0.00001626 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06380 0.00000 -0.00000 0.00000 0.00000 2.06380 R2 2.90313 -0.00000 0.00000 -0.00000 -0.00000 2.90313 R3 2.06218 -0.00000 -0.00000 -0.00000 -0.00000 2.06218 R4 2.06510 0.00000 -0.00000 0.00000 0.00000 2.06510 R5 2.06380 0.00000 -0.00000 0.00000 0.00000 2.06380 R6 2.06218 -0.00000 -0.00000 -0.00000 -0.00000 2.06218 R7 2.06509 0.00000 -0.00000 0.00000 0.00000 2.06509 A1 1.94907 -0.00001 0.00000 0.00003 0.00003 1.94911 A2 1.89129 -0.00085 -0.00000 -0.00000 -0.00000 1.89128 A3 1.85240 0.00089 0.00000 -0.00001 -0.00000 1.85239 A4 1.95526 -0.00047 -0.00000 -0.00000 -0.00000 1.95526 A5 1.93836 0.00047 0.00000 -0.00000 -0.00000 1.93836 A6 1.87275 0.00000 -0.00000 -0.00002 -0.00002 1.87273 A7 1.94907 -0.00001 0.00000 0.00003 0.00003 1.94910 A8 1.95527 -0.00047 -0.00000 -0.00000 -0.00000 1.95526 A9 1.93836 0.00047 0.00000 -0.00000 -0.00000 1.93836 A10 1.89129 -0.00085 -0.00000 -0.00000 -0.00000 1.89128 A11 1.85240 0.00089 0.00000 -0.00001 -0.00000 1.85239 A12 1.87276 0.00000 -0.00000 -0.00002 -0.00002 1.87274 D1 -1.63189 0.00262 -0.00000 0.00000 0.00000 -1.63188 D2 0.49338 0.00118 -0.00000 0.00002 0.00002 0.49339 D3 2.58728 0.00119 -0.00000 -0.00001 -0.00001 2.58727 D4 0.49338 0.00118 -0.00000 0.00002 0.00002 0.49340 D5 2.61864 -0.00026 -0.00000 0.00004 0.00003 2.61867 D6 -1.57064 -0.00025 -0.00000 0.00001 0.00000 -1.57064 D7 2.58728 0.00119 -0.00000 -0.00001 -0.00001 2.58726 D8 -1.57065 -0.00025 -0.00000 0.00001 0.00000 -1.57064 D9 0.52326 -0.00024 -0.00000 -0.00003 -0.00003 0.52323 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000048 0.001800 YES RMS Displacement 0.000016 0.001200 YES Predicted change in Energy=-7.854894D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0921 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5363 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0913 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0928 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0921 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0913 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0928 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.6737 -DE/DX = 0.0 ! ! A2 A(1,2,5) 108.3628 -DE/DX = -0.0008 ! ! A3 A(1,2,6) 106.1345 -DE/DX = 0.0009 ! ! A4 A(3,2,5) 112.0284 -DE/DX = -0.0005 ! ! A5 A(3,2,6) 111.06 -DE/DX = 0.0005 ! ! A6 A(5,2,6) 107.3009 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.6735 -DE/DX = 0.0 ! ! A8 A(2,3,7) 112.0285 -DE/DX = -0.0005 ! ! A9 A(2,3,8) 111.0598 -DE/DX = 0.0005 ! ! A10 A(4,3,7) 108.3627 -DE/DX = -0.0008 ! ! A11 A(4,3,8) 106.1346 -DE/DX = 0.0009 ! ! A12 A(7,3,8) 107.3012 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -93.5002 -DE/DX = 0.0026 ! ! D2 D(1,2,3,7) 28.2683 -DE/DX = 0.0012 ! ! D3 D(1,2,3,8) 148.2402 -DE/DX = 0.0012 ! ! D4 D(5,2,3,4) 28.2685 -DE/DX = 0.0012 ! ! D5 D(5,2,3,7) 150.037 -DE/DX = -0.0003 ! ! D6 D(5,2,3,8) -89.9911 -DE/DX = -0.0003 ! ! D7 D(6,2,3,4) 148.2401 -DE/DX = 0.0012 ! ! D8 D(6,2,3,7) -89.9914 -DE/DX = -0.0003 ! ! D9 D(6,2,3,8) 29.9805 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00077825 RMS(Int)= 0.00126476 Iteration 2 RMS(Cart)= 0.00000127 RMS(Int)= 0.00126476 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126476 Iteration 1 RMS(Cart)= 0.00045713 RMS(Int)= 0.00074319 Iteration 2 RMS(Cart)= 0.00026862 RMS(Int)= 0.00082835 Iteration 3 RMS(Cart)= 0.00015786 RMS(Int)= 0.00094324 Iteration 4 RMS(Cart)= 0.00009278 RMS(Int)= 0.00102591 Iteration 5 RMS(Cart)= 0.00005453 RMS(Int)= 0.00107846 Iteration 6 RMS(Cart)= 0.00003205 RMS(Int)= 0.00111051 Iteration 7 RMS(Cart)= 0.00001884 RMS(Int)= 0.00112971 Iteration 8 RMS(Cart)= 0.00001107 RMS(Int)= 0.00114111 Iteration 9 RMS(Cart)= 0.00000651 RMS(Int)= 0.00114785 Iteration 10 RMS(Cart)= 0.00000382 RMS(Int)= 0.00115183 Iteration 11 RMS(Cart)= 0.00000225 RMS(Int)= 0.00115417 Iteration 12 RMS(Cart)= 0.00000132 RMS(Int)= 0.00115555 Iteration 13 RMS(Cart)= 0.00000078 RMS(Int)= 0.00115636 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.637200 -0.729115 1.595624 2 6 0 0.000753 0.004629 1.098274 3 6 0 1.427250 -0.004630 1.668494 4 1 0 1.546580 0.729115 2.468556 5 1 0 -0.469635 0.984783 1.192489 6 1 0 -0.001370 -0.256204 0.037059 7 1 0 1.703081 -0.984782 2.061001 8 1 0 2.160304 0.256206 0.901154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092117 0.000000 3 C 2.189096 1.536271 0.000000 4 H 2.767190 2.189094 1.092118 0.000000 5 H 1.768627 1.091258 2.191733 2.399757 0.000000 6 H 1.748441 1.092802 2.183076 3.046174 1.759074 7 H 2.399762 2.191735 1.091258 1.768626 3.058464 8 H 3.046173 2.183073 1.092801 1.748442 2.744500 6 7 8 6 H 0.000000 7 H 2.744507 0.000000 8 H 2.383707 1.759076 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.0544476 19.8080735 19.7441744 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1174898220 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.73D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000418 -0.000770 -0.001044 Rot= 1.000000 0.000064 0.000000 -0.000161 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8560090800 A.U. after 6 cycles NFock= 6 Conv=0.29D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000762184 0.002046838 0.002022227 2 6 0.000783371 -0.002948460 -0.001960427 3 6 0.000783884 0.002948447 -0.001960377 4 1 -0.000841638 -0.002047008 0.001990413 5 1 0.000000828 0.000105774 -0.000159738 6 1 0.000004333 -0.000141927 0.000108940 7 1 0.000109757 -0.000105847 -0.000116737 8 1 -0.000078352 0.000142182 0.000075699 ------------------------------------------------------------------- Cartesian Forces: Max 0.002948460 RMS 0.001356453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002312145 RMS 0.000683782 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 535 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01242 0.05239 0.05331 0.05406 0.15951 Eigenvalues --- 0.16000 0.16000 0.16000 0.16133 0.16707 Eigenvalues --- 0.28268 0.34625 0.34636 0.34636 0.34636 Eigenvalues --- 0.34643 0.356031000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.56938016D-06 EMin= 1.24171049D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00328847 RMS(Int)= 0.00000870 Iteration 2 RMS(Cart)= 0.00000832 RMS(Int)= 0.00000180 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000180 Iteration 1 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06380 -0.00001 0.00000 0.00003 0.00003 2.06383 R2 2.90313 -0.00003 0.00000 -0.00035 -0.00035 2.90278 R3 2.06218 0.00008 0.00000 0.00002 0.00002 2.06220 R4 2.06510 -0.00007 0.00000 0.00003 0.00003 2.06513 R5 2.06380 -0.00001 0.00000 0.00003 0.00003 2.06383 R6 2.06218 0.00008 0.00000 0.00002 0.00002 2.06220 R7 2.06509 -0.00007 0.00000 0.00003 0.00003 2.06513 A1 1.94908 -0.00005 0.00000 -0.00007 -0.00008 1.94900 A2 1.88845 -0.00072 0.00000 0.00299 0.00299 1.89144 A3 1.85536 0.00078 0.00000 -0.00291 -0.00291 1.85245 A4 1.95370 -0.00034 0.00000 0.00147 0.00147 1.95517 A5 1.93993 0.00037 0.00000 -0.00169 -0.00169 1.93824 A6 1.87275 -0.00000 0.00000 0.00010 0.00010 1.87285 A7 1.94907 -0.00005 0.00000 -0.00007 -0.00008 1.94900 A8 1.95371 -0.00034 0.00000 0.00147 0.00147 1.95518 A9 1.93993 0.00037 0.00000 -0.00169 -0.00169 1.93823 A10 1.88845 -0.00072 0.00000 0.00299 0.00299 1.89144 A11 1.85536 0.00078 0.00000 -0.00290 -0.00291 1.85246 A12 1.87275 -0.00000 0.00000 0.00010 0.00010 1.87286 D1 -1.62316 0.00231 0.00000 0.00000 0.00000 -1.62316 D2 0.49731 0.00110 0.00000 0.00486 0.00487 0.50218 D3 2.59123 0.00112 0.00000 0.00483 0.00483 2.59606 D4 0.49732 0.00110 0.00000 0.00486 0.00487 0.50218 D5 2.61779 -0.00012 0.00000 0.00973 0.00973 2.62752 D6 -1.57147 -0.00010 0.00000 0.00969 0.00969 -1.56178 D7 2.59123 0.00112 0.00000 0.00483 0.00483 2.59606 D8 -1.57148 -0.00010 0.00000 0.00969 0.00969 -1.56179 D9 0.52244 -0.00008 0.00000 0.00966 0.00966 0.53210 Item Value Threshold Converged? Maximum Force 0.000130 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.006962 0.001800 NO RMS Displacement 0.003288 0.001200 NO Predicted change in Energy=-3.297631D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.638201 -0.727849 1.596402 2 6 0 0.000449 0.005477 1.099299 3 6 0 1.426764 -0.005477 1.669445 4 1 0 1.546768 0.727849 2.469810 5 1 0 -0.468492 0.986779 1.188805 6 1 0 -0.000609 -0.259862 0.039180 7 1 0 1.704793 -0.986778 2.057544 8 1 0 2.158290 0.259864 0.902166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092132 0.000000 3 C 2.188889 1.536086 0.000000 4 H 2.766946 2.188887 1.092132 0.000000 5 H 1.770561 1.091271 2.192620 2.401936 0.000000 6 H 1.746561 1.092820 2.181712 3.045967 1.759166 7 H 2.401940 2.192622 1.091271 1.770559 3.061503 8 H 3.045965 2.181708 1.092819 1.746561 2.740539 6 7 8 6 H 0.000000 7 H 2.740546 0.000000 8 H 2.382374 1.759168 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.0475315 19.8186077 19.7425702 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1197772592 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.73D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000414 0.000786 0.001037 Rot= 1.000000 -0.000066 0.000000 0.000164 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8560123686 A.U. after 6 cycles NFock= 6 Conv=0.42D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000880314 0.002284095 0.002238722 2 6 0.000873584 -0.003487791 -0.002240123 3 6 0.000911349 0.003487792 -0.002225184 4 1 -0.000905290 -0.002284269 0.002228660 5 1 -0.000000339 -0.000000126 -0.000000870 6 1 -0.000001016 0.000001872 -0.000000477 7 1 0.000001084 0.000000057 -0.000000834 8 1 0.000000943 -0.000001630 0.000000106 ------------------------------------------------------------------- Cartesian Forces: Max 0.003487792 RMS 0.001553235 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002622846 RMS 0.000772014 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 535 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.29D-06 DEPred=-3.30D-06 R= 9.97D-01 TightC=F SS= 1.41D+00 RLast= 2.27D-02 DXNew= 5.0454D-01 6.8067D-02 Trust test= 9.97D-01 RLast= 2.27D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01245 0.05223 0.05332 0.05423 0.15947 Eigenvalues --- 0.16000 0.16000 0.16000 0.16134 0.16708 Eigenvalues --- 0.28268 0.34625 0.34636 0.34636 0.34636 Eigenvalues --- 0.34643 0.356031000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.24529186D-02 Quartic linear search produced a step of -0.00045. Iteration 1 RMS(Cart)= 0.00001626 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06383 0.00000 -0.00000 0.00000 0.00000 2.06383 R2 2.90278 -0.00000 0.00000 -0.00000 0.00000 2.90278 R3 2.06220 -0.00000 -0.00000 -0.00000 -0.00000 2.06220 R4 2.06513 0.00000 -0.00000 0.00000 0.00000 2.06513 R5 2.06383 0.00000 -0.00000 0.00000 0.00000 2.06383 R6 2.06220 -0.00000 -0.00000 -0.00000 -0.00000 2.06220 R7 2.06513 0.00000 -0.00000 0.00000 0.00000 2.06513 A1 1.94900 -0.00001 0.00000 0.00003 0.00003 1.94903 A2 1.89144 -0.00085 -0.00000 -0.00000 -0.00000 1.89143 A3 1.85245 0.00089 0.00000 -0.00001 -0.00000 1.85245 A4 1.95517 -0.00047 -0.00000 -0.00000 -0.00000 1.95517 A5 1.93824 0.00047 0.00000 -0.00000 -0.00000 1.93824 A6 1.87285 0.00000 -0.00000 -0.00002 -0.00002 1.87283 A7 1.94900 -0.00001 0.00000 0.00003 0.00003 1.94903 A8 1.95518 -0.00047 -0.00000 -0.00000 -0.00000 1.95517 A9 1.93823 0.00047 0.00000 -0.00000 -0.00000 1.93823 A10 1.89144 -0.00085 -0.00000 -0.00000 -0.00000 1.89143 A11 1.85246 0.00089 0.00000 -0.00001 -0.00000 1.85245 A12 1.87286 0.00000 -0.00000 -0.00002 -0.00002 1.87283 D1 -1.62316 0.00262 -0.00000 0.00000 0.00000 -1.62316 D2 0.50218 0.00118 -0.00000 0.00002 0.00002 0.50220 D3 2.59606 0.00119 -0.00000 -0.00001 -0.00001 2.59605 D4 0.50218 0.00118 -0.00000 0.00002 0.00002 0.50220 D5 2.62752 -0.00027 -0.00000 0.00004 0.00003 2.62756 D6 -1.56178 -0.00025 -0.00000 0.00001 0.00000 -1.56178 D7 2.59606 0.00119 -0.00000 -0.00001 -0.00001 2.59605 D8 -1.56179 -0.00025 -0.00000 0.00001 0.00000 -1.56178 D9 0.53210 -0.00024 -0.00000 -0.00003 -0.00003 0.53207 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000048 0.001800 YES RMS Displacement 0.000016 0.001200 YES Predicted change in Energy=-7.871447D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0921 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5361 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0913 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0928 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0921 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0913 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0928 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.6695 -DE/DX = 0.0 ! ! A2 A(1,2,5) 108.3714 -DE/DX = -0.0009 ! ! A3 A(1,2,6) 106.1378 -DE/DX = 0.0009 ! ! A4 A(3,2,5) 112.0231 -DE/DX = -0.0005 ! ! A5 A(3,2,6) 111.0529 -DE/DX = 0.0005 ! ! A6 A(5,2,6) 107.3066 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.6694 -DE/DX = 0.0 ! ! A8 A(2,3,7) 112.0233 -DE/DX = -0.0005 ! ! A9 A(2,3,8) 111.0527 -DE/DX = 0.0005 ! ! A10 A(4,3,7) 108.3713 -DE/DX = -0.0009 ! ! A11 A(4,3,8) 106.1379 -DE/DX = 0.0009 ! ! A12 A(7,3,8) 107.3068 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -93.0002 -DE/DX = 0.0026 ! ! D2 D(1,2,3,7) 28.7728 -DE/DX = 0.0012 ! ! D3 D(1,2,3,8) 148.7434 -DE/DX = 0.0012 ! ! D4 D(5,2,3,4) 28.773 -DE/DX = 0.0012 ! ! D5 D(5,2,3,7) 150.5459 -DE/DX = -0.0003 ! ! D6 D(5,2,3,8) -89.4834 -DE/DX = -0.0003 ! ! D7 D(6,2,3,4) 148.7433 -DE/DX = 0.0012 ! ! D8 D(6,2,3,7) -89.4838 -DE/DX = -0.0003 ! ! D9 D(6,2,3,8) 30.4869 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00077749 RMS(Int)= 0.00126478 Iteration 2 RMS(Cart)= 0.00000128 RMS(Int)= 0.00126478 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126478 Iteration 1 RMS(Cart)= 0.00045670 RMS(Int)= 0.00074324 Iteration 2 RMS(Cart)= 0.00026838 RMS(Int)= 0.00082840 Iteration 3 RMS(Cart)= 0.00015773 RMS(Int)= 0.00094331 Iteration 4 RMS(Cart)= 0.00009270 RMS(Int)= 0.00102599 Iteration 5 RMS(Cart)= 0.00005449 RMS(Int)= 0.00107855 Iteration 6 RMS(Cart)= 0.00003203 RMS(Int)= 0.00111060 Iteration 7 RMS(Cart)= 0.00001882 RMS(Int)= 0.00112980 Iteration 8 RMS(Cart)= 0.00001106 RMS(Int)= 0.00114121 Iteration 9 RMS(Cart)= 0.00000650 RMS(Int)= 0.00114796 Iteration 10 RMS(Cart)= 0.00000382 RMS(Int)= 0.00115193 Iteration 11 RMS(Cart)= 0.00000225 RMS(Int)= 0.00115428 Iteration 12 RMS(Cart)= 0.00000132 RMS(Int)= 0.00115565 Iteration 13 RMS(Cart)= 0.00000078 RMS(Int)= 0.00115647 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.638246 -0.726072 1.598687 2 6 0 0.000840 0.004642 1.098306 3 6 0 1.427165 -0.004643 1.668456 4 1 0 1.545225 0.726072 2.471496 5 1 0 -0.467837 0.986004 1.188540 6 1 0 -0.001612 -0.260551 0.038153 7 1 0 1.704501 -0.986003 2.056900 8 1 0 2.159724 0.260552 0.902113 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092133 0.000000 3 C 2.188892 1.536086 0.000000 4 H 2.763704 2.188890 1.092133 0.000000 5 H 1.768747 1.091271 2.191514 2.401241 0.000000 6 H 1.748507 1.092821 2.182837 3.047505 1.759163 7 H 2.401246 2.191515 1.091270 1.768745 3.059724 8 H 3.047503 2.182834 1.092819 1.748508 2.740875 6 7 8 6 H 0.000000 7 H 2.740882 0.000000 8 H 2.385235 1.759165 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.0459839 19.8125956 19.7484688 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1196324941 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.73D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000416 -0.000773 -0.001040 Rot= 1.000000 0.000065 0.000000 -0.000161 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8560646462 A.U. after 6 cycles NFock= 6 Conv=0.29D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000760364 0.002060828 0.002018544 2 6 0.000781903 -0.002968935 -0.001957218 3 6 0.000782737 0.002968923 -0.001957042 4 1 -0.000840407 -0.002060986 0.001986472 5 1 0.000000669 0.000105107 -0.000159945 6 1 0.000004120 -0.000141314 0.000109624 7 1 0.000110011 -0.000105175 -0.000116767 8 1 -0.000078670 0.000141552 0.000076331 ------------------------------------------------------------------- Cartesian Forces: Max 0.002968935 RMS 0.001360929 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002317364 RMS 0.000685333 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 536 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01246 0.05240 0.05332 0.05407 0.15951 Eigenvalues --- 0.16000 0.16000 0.16000 0.16133 0.16708 Eigenvalues --- 0.28268 0.34625 0.34636 0.34636 0.34636 Eigenvalues --- 0.34643 0.356031000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.53345498D-06 EMin= 1.24552907D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00327301 RMS(Int)= 0.00000862 Iteration 2 RMS(Cart)= 0.00000824 RMS(Int)= 0.00000179 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000179 Iteration 1 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06383 -0.00001 0.00000 0.00003 0.00003 2.06386 R2 2.90278 -0.00003 0.00000 -0.00035 -0.00035 2.90243 R3 2.06220 0.00008 0.00000 0.00003 0.00003 2.06223 R4 2.06513 -0.00007 0.00000 0.00003 0.00003 2.06517 R5 2.06383 -0.00001 0.00000 0.00003 0.00003 2.06386 R6 2.06220 0.00008 0.00000 0.00003 0.00003 2.06223 R7 2.06513 -0.00007 0.00000 0.00003 0.00003 2.06516 A1 1.94900 -0.00005 0.00000 -0.00007 -0.00008 1.94893 A2 1.88860 -0.00073 0.00000 0.00298 0.00298 1.89158 A3 1.85542 0.00079 0.00000 -0.00289 -0.00289 1.85253 A4 1.95361 -0.00034 0.00000 0.00147 0.00146 1.95508 A5 1.93981 0.00037 0.00000 -0.00168 -0.00169 1.93812 A6 1.87285 -0.00000 0.00000 0.00010 0.00010 1.87295 A7 1.94900 -0.00005 0.00000 -0.00007 -0.00008 1.94892 A8 1.95362 -0.00034 0.00000 0.00147 0.00146 1.95508 A9 1.93980 0.00037 0.00000 -0.00168 -0.00169 1.93812 A10 1.88860 -0.00073 0.00000 0.00298 0.00298 1.89157 A11 1.85542 0.00079 0.00000 -0.00289 -0.00289 1.85253 A12 1.87285 -0.00000 0.00000 0.00010 0.00010 1.87296 D1 -1.61443 0.00232 0.00000 0.00000 0.00000 -1.61443 D2 0.50612 0.00110 0.00000 0.00484 0.00484 0.51096 D3 2.60002 0.00112 0.00000 0.00481 0.00481 2.60482 D4 0.50612 0.00110 0.00000 0.00484 0.00484 0.51097 D5 2.62667 -0.00012 0.00000 0.00968 0.00969 2.63636 D6 -1.56261 -0.00010 0.00000 0.00965 0.00965 -1.55296 D7 2.60001 0.00112 0.00000 0.00481 0.00481 2.60482 D8 -1.56262 -0.00010 0.00000 0.00965 0.00965 -1.55297 D9 0.53128 -0.00008 0.00000 0.00962 0.00961 0.54089 Item Value Threshold Converged? Maximum Force 0.000130 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.006941 0.001800 NO RMS Displacement 0.003273 0.001200 NO Predicted change in Energy=-3.279691D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.639240 -0.724805 1.599459 2 6 0 0.000540 0.005490 1.099321 3 6 0 1.426683 -0.005491 1.669399 4 1 0 1.545414 0.724805 2.472740 5 1 0 -0.466690 0.987976 1.184866 6 1 0 -0.000865 -0.264184 0.040279 7 1 0 1.706202 -0.987975 2.053449 8 1 0 2.157718 0.264185 0.903138 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092148 0.000000 3 C 2.188685 1.535901 0.000000 4 H 2.763459 2.188682 1.092148 0.000000 5 H 1.770672 1.091284 2.192398 2.403423 0.000000 6 H 1.746635 1.092838 2.181478 3.047285 1.759255 7 H 2.403428 2.192400 1.091284 1.770670 3.062724 8 H 3.047283 2.181474 1.092837 1.746636 2.736926 6 7 8 6 H 0.000000 7 H 2.736933 0.000000 8 H 2.383942 1.759257 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.0390689 19.8231030 19.7468844 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1219177493 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.73D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000411 0.000786 0.001028 Rot= 1.000000 -0.000066 0.000000 0.000164 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8560679170 A.U. after 6 cycles NFock= 6 Conv=0.42D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000877671 0.002297680 0.002232525 2 6 0.000870838 -0.003508394 -0.002233964 3 6 0.000909094 0.003508395 -0.002218832 4 1 -0.000902923 -0.002297841 0.002222331 5 1 -0.000000345 -0.000000138 -0.000000875 6 1 -0.000001023 0.000001858 -0.000000468 7 1 0.000001087 0.000000075 -0.000000823 8 1 0.000000942 -0.000001635 0.000000106 ------------------------------------------------------------------- Cartesian Forces: Max 0.003508395 RMS 0.001557030 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002626353 RMS 0.000773069 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 536 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.27D-06 DEPred=-3.28D-06 R= 9.97D-01 TightC=F SS= 1.41D+00 RLast= 2.26D-02 DXNew= 5.0454D-01 6.7764D-02 Trust test= 9.97D-01 RLast= 2.26D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01249 0.05223 0.05333 0.05424 0.15947 Eigenvalues --- 0.16000 0.16000 0.16000 0.16135 0.16709 Eigenvalues --- 0.28268 0.34625 0.34636 0.34636 0.34636 Eigenvalues --- 0.34643 0.356031000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.24911475D-02 Quartic linear search produced a step of -0.00044. Iteration 1 RMS(Cart)= 0.00001624 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06386 0.00000 -0.00000 0.00000 0.00000 2.06386 R2 2.90243 0.00000 0.00000 0.00000 0.00000 2.90243 R3 2.06223 -0.00000 -0.00000 -0.00000 -0.00000 2.06223 R4 2.06517 0.00000 -0.00000 0.00000 0.00000 2.06517 R5 2.06386 0.00000 -0.00000 0.00000 0.00000 2.06386 R6 2.06223 -0.00000 -0.00000 -0.00000 -0.00000 2.06223 R7 2.06516 0.00000 -0.00000 0.00000 0.00000 2.06516 A1 1.94893 -0.00001 0.00000 0.00003 0.00003 1.94896 A2 1.89158 -0.00085 -0.00000 -0.00000 -0.00000 1.89157 A3 1.85253 0.00089 0.00000 -0.00001 -0.00000 1.85252 A4 1.95508 -0.00047 -0.00000 -0.00000 -0.00000 1.95507 A5 1.93812 0.00047 0.00000 -0.00000 -0.00000 1.93812 A6 1.87295 0.00000 -0.00000 -0.00002 -0.00002 1.87293 A7 1.94892 -0.00001 0.00000 0.00003 0.00003 1.94896 A8 1.95508 -0.00047 -0.00000 -0.00000 -0.00000 1.95508 A9 1.93812 0.00047 0.00000 -0.00000 -0.00000 1.93812 A10 1.89157 -0.00085 -0.00000 -0.00000 -0.00000 1.89157 A11 1.85253 0.00089 0.00000 -0.00001 -0.00000 1.85252 A12 1.87296 0.00000 -0.00000 -0.00002 -0.00002 1.87293 D1 -1.61443 0.00263 -0.00000 0.00000 0.00000 -1.61443 D2 0.51096 0.00118 -0.00000 0.00002 0.00002 0.51098 D3 2.60482 0.00119 -0.00000 -0.00001 -0.00001 2.60481 D4 0.51097 0.00118 -0.00000 0.00002 0.00002 0.51098 D5 2.63636 -0.00027 -0.00000 0.00004 0.00003 2.63639 D6 -1.55296 -0.00025 -0.00000 0.00001 0.00000 -1.55296 D7 2.60482 0.00119 -0.00000 -0.00001 -0.00001 2.60481 D8 -1.55297 -0.00025 -0.00000 0.00001 0.00000 -1.55297 D9 0.54089 -0.00024 -0.00000 -0.00003 -0.00003 0.54086 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000048 0.001800 YES RMS Displacement 0.000016 0.001200 YES Predicted change in Energy=-7.882556D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0921 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5359 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0913 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0928 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0921 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0913 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0928 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.6653 -DE/DX = 0.0 ! ! A2 A(1,2,5) 108.3793 -DE/DX = -0.0009 ! ! A3 A(1,2,6) 106.142 -DE/DX = 0.0009 ! ! A4 A(3,2,5) 112.0176 -DE/DX = -0.0005 ! ! A5 A(3,2,6) 111.0461 -DE/DX = 0.0005 ! ! A6 A(5,2,6) 107.3122 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.6651 -DE/DX = 0.0 ! ! A8 A(2,3,7) 112.0178 -DE/DX = -0.0005 ! ! A9 A(2,3,8) 111.0459 -DE/DX = 0.0005 ! ! A10 A(4,3,7) 108.3792 -DE/DX = -0.0009 ! ! A11 A(4,3,8) 106.1421 -DE/DX = 0.0009 ! ! A12 A(7,3,8) 107.3125 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -92.5002 -DE/DX = 0.0026 ! ! D2 D(1,2,3,7) 29.276 -DE/DX = 0.0012 ! ! D3 D(1,2,3,8) 149.2454 -DE/DX = 0.0012 ! ! D4 D(5,2,3,4) 29.2762 -DE/DX = 0.0012 ! ! D5 D(5,2,3,7) 151.0523 -DE/DX = -0.0003 ! ! D6 D(5,2,3,8) -88.9783 -DE/DX = -0.0003 ! ! D7 D(6,2,3,4) 149.2453 -DE/DX = 0.0012 ! ! D8 D(6,2,3,7) -88.9786 -DE/DX = -0.0003 ! ! D9 D(6,2,3,8) 30.9908 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00077672 RMS(Int)= 0.00126481 Iteration 2 RMS(Cart)= 0.00000128 RMS(Int)= 0.00126481 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126481 Iteration 1 RMS(Cart)= 0.00045627 RMS(Int)= 0.00074329 Iteration 2 RMS(Cart)= 0.00026813 RMS(Int)= 0.00082845 Iteration 3 RMS(Cart)= 0.00015759 RMS(Int)= 0.00094337 Iteration 4 RMS(Cart)= 0.00009263 RMS(Int)= 0.00102606 Iteration 5 RMS(Cart)= 0.00005444 RMS(Int)= 0.00107863 Iteration 6 RMS(Cart)= 0.00003200 RMS(Int)= 0.00111069 Iteration 7 RMS(Cart)= 0.00001881 RMS(Int)= 0.00112990 Iteration 8 RMS(Cart)= 0.00001106 RMS(Int)= 0.00114131 Iteration 9 RMS(Cart)= 0.00000650 RMS(Int)= 0.00114806 Iteration 10 RMS(Cart)= 0.00000382 RMS(Int)= 0.00115204 Iteration 11 RMS(Cart)= 0.00000225 RMS(Int)= 0.00115438 Iteration 12 RMS(Cart)= 0.00000132 RMS(Int)= 0.00115576 Iteration 13 RMS(Cart)= 0.00000078 RMS(Int)= 0.00115657 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.639280 -0.723020 1.601736 2 6 0 0.000929 0.004652 1.098333 3 6 0 1.427082 -0.004653 1.668414 4 1 0 1.543874 0.723020 2.474418 5 1 0 -0.466041 0.987198 1.184601 6 1 0 -0.001863 -0.264876 0.039256 7 1 0 1.705915 -0.987197 2.052809 8 1 0 2.159146 0.264878 0.903085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092149 0.000000 3 C 2.188687 1.535901 0.000000 4 H 2.760211 2.188685 1.092149 0.000000 5 H 1.768858 1.091284 2.191292 2.402743 0.000000 6 H 1.748582 1.092839 2.182603 3.048811 1.759252 7 H 2.402748 2.191293 1.091284 1.768856 3.060950 8 H 3.048810 2.182599 1.092837 1.748582 2.737262 6 7 8 6 H 0.000000 7 H 2.737270 0.000000 8 H 2.386796 1.759254 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.0375196 19.8170838 19.7527875 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1217722015 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.73D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000414 -0.000777 -0.001035 Rot= 1.000000 0.000065 0.000000 -0.000162 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8561202708 A.U. after 6 cycles NFock= 6 Conv=0.29D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000757917 0.002073212 0.002013224 2 6 0.000779796 -0.002986977 -0.001952371 3 6 0.000780923 0.002986966 -0.001952079 4 1 -0.000838500 -0.002073357 0.001980913 5 1 0.000000510 0.000104445 -0.000160150 6 1 0.000003907 -0.000140699 0.000110300 7 1 0.000110264 -0.000104508 -0.000116794 8 1 -0.000078982 0.000140919 0.000076958 ------------------------------------------------------------------- Cartesian Forces: Max 0.002986977 RMS 0.001364325 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002320749 RMS 0.000686347 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 537 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01249 0.05241 0.05334 0.05408 0.15951 Eigenvalues --- 0.16000 0.16000 0.16000 0.16134 0.16709 Eigenvalues --- 0.28268 0.34625 0.34636 0.34636 0.34636 Eigenvalues --- 0.34643 0.356031000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.49774176D-06 EMin= 1.24935695D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00325761 RMS(Int)= 0.00000854 Iteration 2 RMS(Cart)= 0.00000817 RMS(Int)= 0.00000177 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000177 Iteration 1 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000072 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06386 -0.00001 0.00000 0.00003 0.00003 2.06389 R2 2.90243 -0.00003 0.00000 -0.00035 -0.00035 2.90208 R3 2.06223 0.00008 0.00000 0.00003 0.00003 2.06225 R4 2.06517 -0.00007 0.00000 0.00003 0.00003 2.06520 R5 2.06386 -0.00001 0.00000 0.00003 0.00003 2.06389 R6 2.06223 0.00008 0.00000 0.00003 0.00003 2.06225 R7 2.06516 -0.00007 0.00000 0.00003 0.00003 2.06520 A1 1.94893 -0.00005 0.00000 -0.00007 -0.00008 1.94885 A2 1.88874 -0.00073 0.00000 0.00297 0.00296 1.89170 A3 1.85549 0.00079 0.00000 -0.00288 -0.00288 1.85261 A4 1.95352 -0.00034 0.00000 0.00146 0.00146 1.95498 A5 1.93969 0.00037 0.00000 -0.00168 -0.00168 1.93801 A6 1.87295 -0.00000 0.00000 0.00010 0.00010 1.87305 A7 1.94893 -0.00005 0.00000 -0.00007 -0.00008 1.94885 A8 1.95352 -0.00034 0.00000 0.00146 0.00146 1.95498 A9 1.93968 0.00037 0.00000 -0.00168 -0.00168 1.93800 A10 1.88874 -0.00073 0.00000 0.00297 0.00296 1.89170 A11 1.85550 0.00079 0.00000 -0.00288 -0.00288 1.85262 A12 1.87295 -0.00000 0.00000 0.00010 0.00010 1.87305 D1 -1.60571 0.00232 0.00000 0.00000 0.00000 -1.60571 D2 0.51490 0.00110 0.00000 0.00482 0.00482 0.51972 D3 2.60878 0.00112 0.00000 0.00479 0.00479 2.61356 D4 0.51490 0.00110 0.00000 0.00482 0.00482 0.51973 D5 2.63551 -0.00012 0.00000 0.00964 0.00964 2.64515 D6 -1.55380 -0.00010 0.00000 0.00961 0.00961 -1.54419 D7 2.60878 0.00112 0.00000 0.00479 0.00479 2.61356 D8 -1.55380 -0.00010 0.00000 0.00961 0.00961 -1.54420 D9 0.54007 -0.00008 0.00000 0.00957 0.00957 0.54965 Item Value Threshold Converged? Maximum Force 0.000130 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.006920 0.001800 NO RMS Displacement 0.003258 0.001200 NO Predicted change in Energy=-3.261848D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.640268 -0.721753 1.602500 2 6 0 0.000632 0.005500 1.099339 3 6 0 1.426604 -0.005501 1.669348 4 1 0 1.544062 0.721753 2.475652 5 1 0 -0.464892 0.989146 1.180939 6 1 0 -0.001130 -0.268484 0.041386 7 1 0 1.707607 -0.989145 2.049364 8 1 0 2.157146 0.268486 0.904123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092163 0.000000 3 C 2.188479 1.535717 0.000000 4 H 2.759963 2.188477 1.092163 0.000000 5 H 1.770775 1.091298 2.192173 2.404928 0.000000 6 H 1.746718 1.092856 2.181248 3.048580 1.759343 7 H 2.404933 2.192175 1.091298 1.770774 3.063911 8 H 3.048578 2.181244 1.092854 1.746719 2.733325 6 7 8 6 H 0.000000 7 H 2.733333 0.000000 8 H 2.385542 1.759346 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.0306103 19.8275610 19.7512204 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1240536777 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.73D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000407 0.000787 0.001018 Rot= 1.000000 -0.000066 0.000000 0.000164 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8561235238 A.U. after 6 cycles NFock= 6 Conv=0.42D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000874402 0.002309648 0.002224713 2 6 0.000867477 -0.003526520 -0.002226186 3 6 0.000906168 0.003526520 -0.002210883 4 1 -0.000899895 -0.002309796 0.002214401 5 1 -0.000000350 -0.000000149 -0.000000881 6 1 -0.000001028 0.000001843 -0.000000460 7 1 0.000001089 0.000000092 -0.000000811 8 1 0.000000940 -0.000001638 0.000000106 ------------------------------------------------------------------- Cartesian Forces: Max 0.003526520 RMS 0.001559744 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002628035 RMS 0.000773588 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 537 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.25D-06 DEPred=-3.26D-06 R= 9.97D-01 TightC=F SS= 1.41D+00 RLast= 2.25D-02 DXNew= 5.0454D-01 6.7462D-02 Trust test= 9.97D-01 RLast= 2.25D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01253 0.05224 0.05335 0.05426 0.15948 Eigenvalues --- 0.16000 0.16000 0.16000 0.16135 0.16710 Eigenvalues --- 0.28268 0.34625 0.34636 0.34636 0.34636 Eigenvalues --- 0.34643 0.356031000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.25294440D-02 Quartic linear search produced a step of -0.00042. Iteration 1 RMS(Cart)= 0.00001622 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06389 0.00000 -0.00000 0.00000 0.00000 2.06389 R2 2.90208 0.00000 0.00000 0.00000 0.00000 2.90208 R3 2.06225 -0.00000 -0.00000 -0.00000 -0.00000 2.06225 R4 2.06520 0.00000 -0.00000 0.00000 0.00000 2.06520 R5 2.06389 0.00000 -0.00000 0.00000 0.00000 2.06389 R6 2.06225 -0.00000 -0.00000 -0.00000 -0.00000 2.06225 R7 2.06520 0.00000 -0.00000 0.00000 0.00000 2.06520 A1 1.94885 -0.00001 0.00000 0.00003 0.00003 1.94889 A2 1.89170 -0.00085 -0.00000 -0.00000 -0.00000 1.89170 A3 1.85261 0.00090 0.00000 -0.00001 -0.00000 1.85261 A4 1.95498 -0.00047 -0.00000 -0.00000 -0.00000 1.95497 A5 1.93801 0.00047 0.00000 -0.00000 -0.00000 1.93801 A6 1.87305 0.00000 -0.00000 -0.00002 -0.00002 1.87303 A7 1.94885 -0.00001 0.00000 0.00003 0.00003 1.94888 A8 1.95498 -0.00047 -0.00000 -0.00000 -0.00000 1.95497 A9 1.93800 0.00047 0.00000 -0.00000 -0.00000 1.93800 A10 1.89170 -0.00085 -0.00000 -0.00000 -0.00000 1.89169 A11 1.85262 0.00090 0.00000 -0.00001 -0.00000 1.85261 A12 1.87305 0.00000 -0.00000 -0.00002 -0.00002 1.87303 D1 -1.60571 0.00263 -0.00000 0.00000 0.00000 -1.60570 D2 0.51972 0.00118 -0.00000 0.00002 0.00002 0.51974 D3 2.61356 0.00120 -0.00000 -0.00001 -0.00001 2.61355 D4 0.51973 0.00118 -0.00000 0.00002 0.00002 0.51974 D5 2.64515 -0.00027 -0.00000 0.00004 0.00003 2.64519 D6 -1.54419 -0.00025 -0.00000 0.00001 0.00000 -1.54419 D7 2.61356 0.00120 -0.00000 -0.00001 -0.00001 2.61355 D8 -1.54420 -0.00025 -0.00000 0.00001 0.00000 -1.54419 D9 0.54965 -0.00024 -0.00000 -0.00003 -0.00003 0.54962 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000048 0.001800 YES RMS Displacement 0.000016 0.001200 YES Predicted change in Energy=-7.888265D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0922 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5357 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0913 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0929 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0922 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0913 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0929 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.661 -DE/DX = 0.0 ! ! A2 A(1,2,5) 108.3864 -DE/DX = -0.0009 ! ! A3 A(1,2,6) 106.1469 -DE/DX = 0.0009 ! ! A4 A(3,2,5) 112.0118 -DE/DX = -0.0005 ! ! A5 A(3,2,6) 111.0397 -DE/DX = 0.0005 ! ! A6 A(5,2,6) 107.3178 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.6608 -DE/DX = 0.0 ! ! A8 A(2,3,7) 112.012 -DE/DX = -0.0005 ! ! A9 A(2,3,8) 111.0395 -DE/DX = 0.0005 ! ! A10 A(4,3,7) 108.3863 -DE/DX = -0.0009 ! ! A11 A(4,3,8) 106.1471 -DE/DX = 0.0009 ! ! A12 A(7,3,8) 107.3181 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -92.0002 -DE/DX = 0.0026 ! ! D2 D(1,2,3,7) 29.7779 -DE/DX = 0.0012 ! ! D3 D(1,2,3,8) 149.7462 -DE/DX = 0.0012 ! ! D4 D(5,2,3,4) 29.7781 -DE/DX = 0.0012 ! ! D5 D(5,2,3,7) 151.5562 -DE/DX = -0.0003 ! ! D6 D(5,2,3,8) -88.4756 -DE/DX = -0.0003 ! ! D7 D(6,2,3,4) 149.7461 -DE/DX = 0.0012 ! ! D8 D(6,2,3,7) -88.4759 -DE/DX = -0.0003 ! ! D9 D(6,2,3,8) 31.4924 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00077596 RMS(Int)= 0.00126484 Iteration 2 RMS(Cart)= 0.00000128 RMS(Int)= 0.00126484 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126484 Iteration 1 RMS(Cart)= 0.00045583 RMS(Int)= 0.00074333 Iteration 2 RMS(Cart)= 0.00026789 RMS(Int)= 0.00082850 Iteration 3 RMS(Cart)= 0.00015745 RMS(Int)= 0.00094343 Iteration 4 RMS(Cart)= 0.00009255 RMS(Int)= 0.00102614 Iteration 5 RMS(Cart)= 0.00005440 RMS(Int)= 0.00107872 Iteration 6 RMS(Cart)= 0.00003198 RMS(Int)= 0.00111079 Iteration 7 RMS(Cart)= 0.00001880 RMS(Int)= 0.00113000 Iteration 8 RMS(Cart)= 0.00001105 RMS(Int)= 0.00114142 Iteration 9 RMS(Cart)= 0.00000650 RMS(Int)= 0.00114817 Iteration 10 RMS(Cart)= 0.00000382 RMS(Int)= 0.00115215 Iteration 11 RMS(Cart)= 0.00000224 RMS(Int)= 0.00115449 Iteration 12 RMS(Cart)= 0.00000132 RMS(Int)= 0.00115587 Iteration 13 RMS(Cart)= 0.00000078 RMS(Int)= 0.00115668 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.640304 -0.719959 1.604769 2 6 0 0.001020 0.004658 1.098354 3 6 0 1.427001 -0.004659 1.668368 4 1 0 1.542524 0.719959 2.477321 5 1 0 -0.464250 0.988365 1.180673 6 1 0 -0.002123 -0.269181 0.040368 7 1 0 1.707325 -0.988364 2.048728 8 1 0 2.158568 0.269182 0.904069 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092164 0.000000 3 C 2.188481 1.535717 0.000000 4 H 2.756710 2.188479 1.092164 0.000000 5 H 1.768961 1.091298 2.191067 2.404263 0.000000 6 H 1.748665 1.092856 2.182373 3.050094 1.759341 7 H 2.404268 2.191069 1.091298 1.768960 3.062142 8 H 3.050093 2.182369 1.092854 1.748666 2.733662 6 7 8 6 H 0.000000 7 H 2.733670 0.000000 8 H 2.388389 1.759343 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.0290605 19.8215353 19.7571275 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1239074573 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.73D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000412 -0.000780 -0.001031 Rot= 1.000000 0.000065 0.000000 -0.000163 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8561759151 A.U. after 6 cycles NFock= 6 Conv=0.29D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000754857 0.002083977 0.002006293 2 6 0.000777062 -0.003002567 -0.001945914 3 6 0.000778454 0.003002557 -0.001945517 4 1 -0.000835929 -0.002084110 0.001973764 5 1 0.000000351 0.000103788 -0.000160354 6 1 0.000003693 -0.000140081 0.000110968 7 1 0.000110515 -0.000103846 -0.000116820 8 1 -0.000079289 0.000140282 0.000077580 ------------------------------------------------------------------- Cartesian Forces: Max 0.003002567 RMS 0.001366645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002322309 RMS 0.000686827 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 538 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01253 0.05242 0.05335 0.05409 0.15951 Eigenvalues --- 0.16000 0.16000 0.16000 0.16134 0.16710 Eigenvalues --- 0.28268 0.34625 0.34636 0.34636 0.34636 Eigenvalues --- 0.34643 0.356031000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.46226360D-06 EMin= 1.25319148D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00324229 RMS(Int)= 0.00000845 Iteration 2 RMS(Cart)= 0.00000809 RMS(Int)= 0.00000176 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000176 Iteration 1 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000072 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06389 -0.00001 0.00000 0.00003 0.00003 2.06392 R2 2.90208 -0.00003 0.00000 -0.00035 -0.00035 2.90174 R3 2.06225 0.00008 0.00000 0.00003 0.00003 2.06228 R4 2.06520 -0.00007 0.00000 0.00003 0.00003 2.06523 R5 2.06389 -0.00001 0.00000 0.00003 0.00003 2.06392 R6 2.06225 0.00008 0.00000 0.00003 0.00003 2.06228 R7 2.06520 -0.00007 0.00000 0.00003 0.00003 2.06523 A1 1.94885 -0.00005 0.00000 -0.00008 -0.00008 1.94878 A2 1.88886 -0.00073 0.00000 0.00295 0.00295 1.89181 A3 1.85558 0.00079 0.00000 -0.00286 -0.00287 1.85271 A4 1.95342 -0.00034 0.00000 0.00146 0.00145 1.95487 A5 1.93958 0.00037 0.00000 -0.00167 -0.00167 1.93790 A6 1.87304 -0.00000 0.00000 0.00010 0.00010 1.87315 A7 1.94885 -0.00005 0.00000 -0.00008 -0.00008 1.94877 A8 1.95342 -0.00034 0.00000 0.00146 0.00145 1.95487 A9 1.93957 0.00037 0.00000 -0.00167 -0.00167 1.93790 A10 1.88886 -0.00073 0.00000 0.00295 0.00295 1.89181 A11 1.85558 0.00079 0.00000 -0.00286 -0.00287 1.85272 A12 1.87305 -0.00000 0.00000 0.00010 0.00010 1.87315 D1 -1.59698 0.00232 0.00000 0.00000 0.00000 -1.59698 D2 0.52366 0.00110 0.00000 0.00480 0.00480 0.52846 D3 2.61752 0.00112 0.00000 0.00477 0.00477 2.62228 D4 0.52366 0.00110 0.00000 0.00480 0.00480 0.52847 D5 2.64431 -0.00012 0.00000 0.00960 0.00960 2.65391 D6 -1.54502 -0.00010 0.00000 0.00956 0.00956 -1.53546 D7 2.61752 0.00112 0.00000 0.00477 0.00477 2.62228 D8 -1.54503 -0.00010 0.00000 0.00956 0.00956 -1.53546 D9 0.54883 -0.00008 0.00000 0.00953 0.00953 0.55836 Item Value Threshold Converged? Maximum Force 0.000130 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.006899 0.001800 NO RMS Displacement 0.003242 0.001200 NO Predicted change in Energy=-3.244114D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.641285 -0.718691 1.605527 2 6 0 0.000726 0.005507 1.099352 3 6 0 1.426527 -0.005508 1.669293 4 1 0 1.542712 0.718691 2.478546 5 1 0 -0.463098 0.990289 1.177022 6 1 0 -0.001404 -0.272764 0.042502 7 1 0 1.709008 -0.990288 2.045290 8 1 0 2.156576 0.272765 0.905120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092179 0.000000 3 C 2.188273 1.535533 0.000000 4 H 2.756460 2.188271 1.092179 0.000000 5 H 1.770870 1.091312 2.191946 2.406451 0.000000 6 H 1.746810 1.092873 2.181023 3.049851 1.759432 7 H 2.406456 2.191947 1.091312 1.770869 3.065065 8 H 3.049849 2.181018 1.092871 1.746811 2.729737 6 7 8 6 H 0.000000 7 H 2.729746 0.000000 8 H 2.387172 1.759434 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.0221617 19.8319787 19.7555749 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1261835991 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.73D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000403 0.000787 0.001009 Rot= 1.000000 -0.000066 0.000000 0.000164 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8561791504 A.U. after 6 cycles NFock= 6 Conv=0.42D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000870520 0.002319985 0.002215313 2 6 0.000863513 -0.003542152 -0.002216818 3 6 0.000902583 0.003542151 -0.002201366 4 1 -0.000896217 -0.002320120 0.002204899 5 1 -0.000000354 -0.000000159 -0.000000885 6 1 -0.000001033 0.000001827 -0.000000451 7 1 0.000001090 0.000000108 -0.000000799 8 1 0.000000938 -0.000001641 0.000000107 ------------------------------------------------------------------- Cartesian Forces: Max 0.003542152 RMS 0.001561380 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002627904 RMS 0.000773573 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 538 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.24D-06 DEPred=-3.24D-06 R= 9.97D-01 TightC=F SS= 1.41D+00 RLast= 2.24D-02 DXNew= 5.0454D-01 6.7163D-02 Trust test= 9.97D-01 RLast= 2.24D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01257 0.05225 0.05336 0.05427 0.15948 Eigenvalues --- 0.16000 0.16000 0.16000 0.16136 0.16711 Eigenvalues --- 0.28268 0.34625 0.34636 0.34636 0.34636 Eigenvalues --- 0.34643 0.356041000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.25677812D-02 Quartic linear search produced a step of -0.00040. Iteration 1 RMS(Cart)= 0.00001619 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06392 0.00000 -0.00000 0.00000 0.00000 2.06392 R2 2.90174 0.00000 0.00000 0.00000 0.00000 2.90174 R3 2.06228 -0.00000 -0.00000 -0.00000 -0.00000 2.06228 R4 2.06523 0.00000 -0.00000 0.00000 0.00000 2.06523 R5 2.06392 0.00000 -0.00000 0.00000 0.00000 2.06392 R6 2.06228 -0.00000 -0.00000 -0.00000 -0.00000 2.06228 R7 2.06523 0.00000 -0.00000 0.00000 0.00000 2.06523 A1 1.94878 -0.00001 0.00000 0.00003 0.00003 1.94881 A2 1.89181 -0.00085 -0.00000 -0.00000 -0.00000 1.89181 A3 1.85271 0.00090 0.00000 -0.00001 -0.00000 1.85271 A4 1.95487 -0.00047 -0.00000 -0.00000 -0.00000 1.95487 A5 1.93790 0.00047 0.00000 -0.00000 -0.00000 1.93790 A6 1.87315 0.00000 -0.00000 -0.00002 -0.00002 1.87312 A7 1.94877 -0.00001 0.00000 0.00003 0.00003 1.94880 A8 1.95487 -0.00047 -0.00000 -0.00000 -0.00000 1.95487 A9 1.93790 0.00047 0.00000 -0.00000 -0.00000 1.93790 A10 1.89181 -0.00085 -0.00000 -0.00000 -0.00000 1.89181 A11 1.85272 0.00090 0.00000 -0.00001 -0.00000 1.85271 A12 1.87315 0.00000 -0.00000 -0.00002 -0.00002 1.87313 D1 -1.59698 0.00263 -0.00000 0.00000 0.00000 -1.59698 D2 0.52846 0.00118 -0.00000 0.00002 0.00002 0.52848 D3 2.62228 0.00120 -0.00000 -0.00001 -0.00001 2.62227 D4 0.52847 0.00118 -0.00000 0.00002 0.00002 0.52848 D5 2.65391 -0.00027 -0.00000 0.00004 0.00003 2.65394 D6 -1.53546 -0.00025 -0.00000 0.00001 0.00000 -1.53546 D7 2.62228 0.00120 -0.00000 -0.00001 -0.00001 2.62227 D8 -1.53546 -0.00025 -0.00000 0.00001 0.00000 -1.53546 D9 0.55836 -0.00024 -0.00000 -0.00003 -0.00003 0.55833 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000048 0.001800 YES RMS Displacement 0.000016 0.001200 YES Predicted change in Energy=-7.888603D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0922 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5355 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0913 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0929 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0922 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0913 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0929 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.6566 -DE/DX = 0.0 ! ! A2 A(1,2,5) 108.3928 -DE/DX = -0.0009 ! ! A3 A(1,2,6) 106.1527 -DE/DX = 0.0009 ! ! A4 A(3,2,5) 112.0057 -DE/DX = -0.0005 ! ! A5 A(3,2,6) 111.0337 -DE/DX = 0.0005 ! ! A6 A(5,2,6) 107.3234 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.6564 -DE/DX = 0.0 ! ! A8 A(2,3,7) 112.0059 -DE/DX = -0.0005 ! ! A9 A(2,3,8) 111.0335 -DE/DX = 0.0005 ! ! A10 A(4,3,7) 108.3927 -DE/DX = -0.0009 ! ! A11 A(4,3,8) 106.1528 -DE/DX = 0.0009 ! ! A12 A(7,3,8) 107.3237 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -91.5002 -DE/DX = 0.0026 ! ! D2 D(1,2,3,7) 30.2786 -DE/DX = 0.0012 ! ! D3 D(1,2,3,8) 150.2458 -DE/DX = 0.0012 ! ! D4 D(5,2,3,4) 30.2788 -DE/DX = 0.0012 ! ! D5 D(5,2,3,7) 152.0576 -DE/DX = -0.0003 ! ! D6 D(5,2,3,8) -87.9753 -DE/DX = -0.0003 ! ! D7 D(6,2,3,4) 150.2456 -DE/DX = 0.0012 ! ! D8 D(6,2,3,7) -87.9756 -DE/DX = -0.0003 ! ! D9 D(6,2,3,8) 31.9916 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00077519 RMS(Int)= 0.00126487 Iteration 2 RMS(Cart)= 0.00000128 RMS(Int)= 0.00126487 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126487 Iteration 1 RMS(Cart)= 0.00045540 RMS(Int)= 0.00074338 Iteration 2 RMS(Cart)= 0.00026765 RMS(Int)= 0.00082855 Iteration 3 RMS(Cart)= 0.00015732 RMS(Int)= 0.00094350 Iteration 4 RMS(Cart)= 0.00009247 RMS(Int)= 0.00102621 Iteration 5 RMS(Cart)= 0.00005436 RMS(Int)= 0.00107880 Iteration 6 RMS(Cart)= 0.00003196 RMS(Int)= 0.00111088 Iteration 7 RMS(Cart)= 0.00001879 RMS(Int)= 0.00113010 Iteration 8 RMS(Cart)= 0.00001104 RMS(Int)= 0.00114152 Iteration 9 RMS(Cart)= 0.00000649 RMS(Int)= 0.00114827 Iteration 10 RMS(Cart)= 0.00000382 RMS(Int)= 0.00115225 Iteration 11 RMS(Cart)= 0.00000224 RMS(Int)= 0.00115460 Iteration 12 RMS(Cart)= 0.00000132 RMS(Int)= 0.00115598 Iteration 13 RMS(Cart)= 0.00000078 RMS(Int)= 0.00115679 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.641318 -0.716889 1.607788 2 6 0 0.001112 0.004662 1.098372 3 6 0 1.426923 -0.004663 1.668317 4 1 0 1.541177 0.716889 2.480207 5 1 0 -0.462462 0.989506 1.176756 6 1 0 -0.002393 -0.273463 0.041487 7 1 0 1.708730 -0.989505 2.044659 8 1 0 2.157992 0.273465 0.905066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092179 0.000000 3 C 2.188275 1.535533 0.000000 4 H 2.753201 2.188273 1.092180 0.000000 5 H 1.769056 1.091312 2.190840 2.405801 0.000000 6 H 1.748757 1.092873 2.182148 3.051354 1.759429 7 H 2.405805 2.190841 1.091312 1.769055 3.063301 8 H 3.051352 2.182144 1.092871 1.748757 2.730074 6 7 8 6 H 0.000000 7 H 2.730083 0.000000 8 H 2.390013 1.759431 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.0206125 19.8259470 19.7614857 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1260368218 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.73D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000411 -0.000783 -0.001027 Rot= 1.000000 0.000065 -0.000000 -0.000164 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8562315410 A.U. after 6 cycles NFock= 6 Conv=0.29D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000751194 0.002093112 0.001997783 2 6 0.000773713 -0.003015686 -0.001937876 3 6 0.000775341 0.003015677 -0.001937385 4 1 -0.000832707 -0.002093233 0.001965056 5 1 0.000000191 0.000103135 -0.000160557 6 1 0.000003479 -0.000139460 0.000111628 7 1 0.000110766 -0.000103188 -0.000116844 8 1 -0.000079589 0.000139643 0.000078196 ------------------------------------------------------------------- Cartesian Forces: Max 0.003015686 RMS 0.001367893 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002322058 RMS 0.000686776 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 539 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01257 0.05243 0.05336 0.05410 0.15951 Eigenvalues --- 0.16000 0.16000 0.16000 0.16135 0.16711 Eigenvalues --- 0.28268 0.34625 0.34636 0.34636 0.34636 Eigenvalues --- 0.34643 0.356041000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.42704742D-06 EMin= 1.25702997D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00322706 RMS(Int)= 0.00000837 Iteration 2 RMS(Cart)= 0.00000802 RMS(Int)= 0.00000174 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000174 Iteration 1 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000072 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06392 -0.00001 0.00000 0.00003 0.00003 2.06395 R2 2.90174 -0.00003 0.00000 -0.00035 -0.00035 2.90139 R3 2.06228 0.00008 0.00000 0.00003 0.00003 2.06231 R4 2.06523 -0.00007 0.00000 0.00003 0.00003 2.06526 R5 2.06392 -0.00001 0.00000 0.00003 0.00003 2.06395 R6 2.06228 0.00008 0.00000 0.00003 0.00003 2.06231 R7 2.06523 -0.00007 0.00000 0.00003 0.00003 2.06526 A1 1.94878 -0.00005 0.00000 -0.00008 -0.00008 1.94870 A2 1.88897 -0.00073 0.00000 0.00294 0.00294 1.89191 A3 1.85568 0.00079 0.00000 -0.00285 -0.00285 1.85283 A4 1.95331 -0.00034 0.00000 0.00145 0.00145 1.95476 A5 1.93947 0.00037 0.00000 -0.00166 -0.00167 1.93781 A6 1.87314 -0.00000 0.00000 0.00010 0.00010 1.87324 A7 1.94877 -0.00005 0.00000 -0.00008 -0.00008 1.94869 A8 1.95331 -0.00034 0.00000 0.00145 0.00145 1.95476 A9 1.93947 0.00037 0.00000 -0.00166 -0.00167 1.93780 A10 1.88897 -0.00073 0.00000 0.00294 0.00294 1.89191 A11 1.85568 0.00079 0.00000 -0.00285 -0.00285 1.85283 A12 1.87315 -0.00000 0.00000 0.00010 0.00010 1.87325 D1 -1.58825 0.00232 0.00000 0.00000 0.00000 -1.58825 D2 0.53240 0.00110 0.00000 0.00478 0.00478 0.53718 D3 2.62624 0.00112 0.00000 0.00474 0.00474 2.63098 D4 0.53240 0.00110 0.00000 0.00478 0.00478 0.53718 D5 2.65306 -0.00012 0.00000 0.00955 0.00956 2.66261 D6 -1.53629 -0.00010 0.00000 0.00952 0.00952 -1.52677 D7 2.62624 0.00112 0.00000 0.00474 0.00474 2.63098 D8 -1.53630 -0.00010 0.00000 0.00952 0.00952 -1.52677 D9 0.55754 -0.00008 0.00000 0.00949 0.00949 0.56703 Item Value Threshold Converged? Maximum Force 0.000130 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.006879 0.001800 NO RMS Displacement 0.003227 0.001200 NO Predicted change in Energy=-3.226502D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.642291 -0.715621 1.608539 2 6 0 0.000822 0.005511 1.099360 3 6 0 1.426452 -0.005512 1.669233 4 1 0 1.541365 0.715621 2.481422 5 1 0 -0.461309 0.991406 1.173116 6 1 0 -0.001688 -0.277022 0.043626 7 1 0 1.710404 -0.991405 2.041227 8 1 0 2.156007 0.277023 0.906130 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092194 0.000000 3 C 2.188067 1.535350 0.000000 4 H 2.752950 2.188065 1.092194 0.000000 5 H 1.770957 1.091327 2.191716 2.407992 0.000000 6 H 1.746910 1.092889 2.180803 3.051099 1.759520 7 H 2.407997 2.191717 1.091327 1.770956 3.066186 8 H 3.051097 2.180798 1.092887 1.746911 2.726163 6 7 8 6 H 0.000000 7 H 2.726172 0.000000 8 H 2.388834 1.759522 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.0137287 19.8363534 19.7599450 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1283060912 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.73D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000399 0.000787 0.001000 Rot= 1.000000 -0.000066 0.000000 0.000164 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8562347588 A.U. after 6 cycles NFock= 6 Conv=0.41D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000866038 0.002328682 0.002204358 2 6 0.000858958 -0.003555274 -0.002205891 3 6 0.000898351 0.003555272 -0.002190312 4 1 -0.000891903 -0.002328804 0.002193857 5 1 -0.000000357 -0.000000169 -0.000000889 6 1 -0.000001037 0.000001812 -0.000000443 7 1 0.000001090 0.000000123 -0.000000788 8 1 0.000000936 -0.000001643 0.000000107 ------------------------------------------------------------------- Cartesian Forces: Max 0.003555274 RMS 0.001561943 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002625973 RMS 0.000773029 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 539 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.22D-06 DEPred=-3.23D-06 R= 9.97D-01 TightC=F SS= 1.41D+00 RLast= 2.23D-02 DXNew= 5.0454D-01 6.6865D-02 Trust test= 9.97D-01 RLast= 2.23D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01261 0.05227 0.05337 0.05427 0.15948 Eigenvalues --- 0.16000 0.16000 0.16000 0.16136 0.16712 Eigenvalues --- 0.28268 0.34625 0.34636 0.34636 0.34636 Eigenvalues --- 0.34643 0.356041000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.26061314D-02 Quartic linear search produced a step of -0.00039. Iteration 1 RMS(Cart)= 0.00001615 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06395 0.00000 -0.00000 0.00000 0.00000 2.06395 R2 2.90139 0.00000 0.00000 0.00000 0.00000 2.90139 R3 2.06231 -0.00000 -0.00000 -0.00000 -0.00000 2.06231 R4 2.06526 0.00000 -0.00000 0.00000 0.00000 2.06526 R5 2.06395 0.00000 -0.00000 0.00000 0.00000 2.06395 R6 2.06231 -0.00000 -0.00000 -0.00000 -0.00000 2.06231 R7 2.06526 0.00000 -0.00000 0.00000 0.00000 2.06526 A1 1.94870 -0.00001 0.00000 0.00003 0.00003 1.94873 A2 1.89191 -0.00085 -0.00000 -0.00000 -0.00000 1.89191 A3 1.85283 0.00090 0.00000 -0.00001 -0.00000 1.85282 A4 1.95476 -0.00047 -0.00000 -0.00000 -0.00000 1.95475 A5 1.93781 0.00047 0.00000 -0.00000 -0.00000 1.93781 A6 1.87324 0.00000 -0.00000 -0.00002 -0.00002 1.87322 A7 1.94869 -0.00001 0.00000 0.00003 0.00003 1.94873 A8 1.95476 -0.00047 -0.00000 -0.00000 -0.00000 1.95476 A9 1.93780 0.00047 0.00000 -0.00000 -0.00000 1.93780 A10 1.89191 -0.00085 -0.00000 -0.00000 -0.00000 1.89190 A11 1.85283 0.00090 0.00000 -0.00001 -0.00000 1.85283 A12 1.87325 0.00000 -0.00000 -0.00002 -0.00002 1.87323 D1 -1.58825 0.00263 -0.00000 0.00000 0.00000 -1.58825 D2 0.53718 0.00118 -0.00000 0.00002 0.00002 0.53720 D3 2.63098 0.00119 -0.00000 -0.00001 -0.00001 2.63097 D4 0.53718 0.00118 -0.00000 0.00002 0.00002 0.53720 D5 2.66261 -0.00027 -0.00000 0.00004 0.00003 2.66265 D6 -1.52677 -0.00025 -0.00000 0.00001 0.00000 -1.52677 D7 2.63098 0.00119 -0.00000 -0.00001 -0.00001 2.63097 D8 -1.52677 -0.00025 -0.00000 0.00001 0.00000 -1.52677 D9 0.56703 -0.00024 -0.00000 -0.00002 -0.00003 0.56700 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000048 0.001800 YES RMS Displacement 0.000016 0.001200 YES Predicted change in Energy=-7.883626D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0922 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5353 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0913 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0929 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0922 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0913 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0929 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.6521 -DE/DX = 0.0 ! ! A2 A(1,2,5) 108.3984 -DE/DX = -0.0009 ! ! A3 A(1,2,6) 106.1592 -DE/DX = 0.0009 ! ! A4 A(3,2,5) 111.9994 -DE/DX = -0.0005 ! ! A5 A(3,2,6) 111.0281 -DE/DX = 0.0005 ! ! A6 A(5,2,6) 107.329 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.6519 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.9995 -DE/DX = -0.0005 ! ! A9 A(2,3,8) 111.0278 -DE/DX = 0.0005 ! ! A10 A(4,3,7) 108.3983 -DE/DX = -0.0009 ! ! A11 A(4,3,8) 106.1593 -DE/DX = 0.0009 ! ! A12 A(7,3,8) 107.3293 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -91.0002 -DE/DX = 0.0026 ! ! D2 D(1,2,3,7) 30.7781 -DE/DX = 0.0012 ! ! D3 D(1,2,3,8) 150.7442 -DE/DX = 0.0012 ! ! D4 D(5,2,3,4) 30.7783 -DE/DX = 0.0012 ! ! D5 D(5,2,3,7) 152.5565 -DE/DX = -0.0003 ! ! D6 D(5,2,3,8) -87.4774 -DE/DX = -0.0003 ! ! D7 D(6,2,3,4) 150.744 -DE/DX = 0.0012 ! ! D8 D(6,2,3,7) -87.4777 -DE/DX = -0.0003 ! ! D9 D(6,2,3,8) 32.4884 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00077442 RMS(Int)= 0.00126489 Iteration 2 RMS(Cart)= 0.00000129 RMS(Int)= 0.00126489 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126489 Iteration 1 RMS(Cart)= 0.00045497 RMS(Int)= 0.00074343 Iteration 2 RMS(Cart)= 0.00026741 RMS(Int)= 0.00082861 Iteration 3 RMS(Cart)= 0.00015718 RMS(Int)= 0.00094356 Iteration 4 RMS(Cart)= 0.00009240 RMS(Int)= 0.00102629 Iteration 5 RMS(Cart)= 0.00005432 RMS(Int)= 0.00107889 Iteration 6 RMS(Cart)= 0.00003193 RMS(Int)= 0.00111098 Iteration 7 RMS(Cart)= 0.00001877 RMS(Int)= 0.00113020 Iteration 8 RMS(Cart)= 0.00001104 RMS(Int)= 0.00114162 Iteration 9 RMS(Cart)= 0.00000649 RMS(Int)= 0.00114838 Iteration 10 RMS(Cart)= 0.00000381 RMS(Int)= 0.00115236 Iteration 11 RMS(Cart)= 0.00000224 RMS(Int)= 0.00115471 Iteration 12 RMS(Cart)= 0.00000132 RMS(Int)= 0.00115609 Iteration 13 RMS(Cart)= 0.00000077 RMS(Int)= 0.00115690 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.642321 -0.713810 1.610792 2 6 0 0.001205 0.004662 1.098384 3 6 0 1.426847 -0.004663 1.668261 4 1 0 1.539833 0.713810 2.483074 5 1 0 -0.460679 0.990619 1.172850 6 1 0 -0.002672 -0.277725 0.042615 7 1 0 1.710131 -0.990618 2.040600 8 1 0 2.157416 0.277727 0.906076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092195 0.000000 3 C 2.188069 1.535350 0.000000 4 H 2.749686 2.188066 1.092195 0.000000 5 H 1.769143 1.091327 2.190610 2.407356 0.000000 6 H 1.748857 1.092889 2.181929 3.052590 1.759517 7 H 2.407361 2.190612 1.091327 1.769142 3.064426 8 H 3.052588 2.181924 1.092887 1.748857 2.726501 6 7 8 6 H 0.000000 7 H 2.726509 0.000000 8 H 2.391667 1.759519 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.0121812 19.8303162 19.7658591 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1281588740 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.73D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000409 -0.000787 -0.001022 Rot= 1.000000 0.000066 -0.000000 -0.000164 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8562871105 A.U. after 6 cycles NFock= 6 Conv=0.29D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000746942 0.002100606 0.001987722 2 6 0.000769761 -0.003026319 -0.001928287 3 6 0.000771596 0.003026311 -0.001927715 4 1 -0.000828844 -0.002100716 0.001954819 5 1 0.000000031 0.000102487 -0.000160758 6 1 0.000003266 -0.000138836 0.000112280 7 1 0.000111016 -0.000102535 -0.000116868 8 1 -0.000079884 0.000139002 0.000078808 ------------------------------------------------------------------- Cartesian Forces: Max 0.003026319 RMS 0.001368072 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002320008 RMS 0.000686198 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 540 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01261 0.05244 0.05337 0.05411 0.15951 Eigenvalues --- 0.16000 0.16000 0.16000 0.16135 0.16712 Eigenvalues --- 0.28268 0.34625 0.34636 0.34636 0.34636 Eigenvalues --- 0.34643 0.356041000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.39211655D-06 EMin= 1.26086967D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00321193 RMS(Int)= 0.00000830 Iteration 2 RMS(Cart)= 0.00000795 RMS(Int)= 0.00000173 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000173 Iteration 1 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000072 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06395 -0.00001 0.00000 0.00003 0.00003 2.06398 R2 2.90139 -0.00003 0.00000 -0.00035 -0.00035 2.90105 R3 2.06231 0.00008 0.00000 0.00003 0.00003 2.06234 R4 2.06526 -0.00007 0.00000 0.00003 0.00003 2.06529 R5 2.06395 -0.00001 0.00000 0.00003 0.00003 2.06398 R6 2.06231 0.00008 0.00000 0.00003 0.00003 2.06234 R7 2.06526 -0.00007 0.00000 0.00003 0.00003 2.06529 A1 1.94870 -0.00006 0.00000 -0.00008 -0.00008 1.94862 A2 1.88907 -0.00073 0.00000 0.00293 0.00292 1.89199 A3 1.85580 0.00079 0.00000 -0.00284 -0.00284 1.85295 A4 1.95320 -0.00034 0.00000 0.00145 0.00144 1.95464 A5 1.93937 0.00037 0.00000 -0.00166 -0.00166 1.93772 A6 1.87324 -0.00000 0.00000 0.00010 0.00010 1.87334 A7 1.94869 -0.00006 0.00000 -0.00008 -0.00008 1.94861 A8 1.95320 -0.00034 0.00000 0.00145 0.00144 1.95464 A9 1.93937 0.00037 0.00000 -0.00166 -0.00166 1.93771 A10 1.88907 -0.00073 0.00000 0.00293 0.00292 1.89199 A11 1.85580 0.00079 0.00000 -0.00284 -0.00284 1.85296 A12 1.87325 -0.00000 0.00000 0.00010 0.00010 1.87335 D1 -1.57953 0.00232 0.00000 0.00000 0.00000 -1.57953 D2 0.54112 0.00110 0.00000 0.00476 0.00476 0.54588 D3 2.63494 0.00112 0.00000 0.00472 0.00472 2.63966 D4 0.54112 0.00110 0.00000 0.00476 0.00476 0.54588 D5 2.66177 -0.00012 0.00000 0.00951 0.00951 2.67128 D6 -1.52760 -0.00010 0.00000 0.00948 0.00948 -1.51812 D7 2.63493 0.00112 0.00000 0.00472 0.00472 2.63966 D8 -1.52761 -0.00010 0.00000 0.00948 0.00948 -1.51813 D9 0.56621 -0.00008 0.00000 0.00945 0.00945 0.57566 Item Value Threshold Converged? Maximum Force 0.000130 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.006858 0.001800 NO RMS Displacement 0.003212 0.001200 NO Predicted change in Energy=-3.209025D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.643287 -0.712542 1.611536 2 6 0 0.000918 0.005511 1.099364 3 6 0 1.426379 -0.005512 1.669169 4 1 0 1.540021 0.712542 2.484279 5 1 0 -0.459524 0.992497 1.169221 6 1 0 -0.001981 -0.281259 0.044757 7 1 0 1.711796 -0.992496 2.037174 8 1 0 2.155439 0.281261 0.907152 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092209 0.000000 3 C 2.187860 1.535167 0.000000 4 H 2.749433 2.187858 1.092209 0.000000 5 H 1.771036 1.091343 2.191484 2.409550 0.000000 6 H 1.747018 1.092904 2.180588 3.052324 1.759607 7 H 2.409555 2.191485 1.091342 1.771035 3.067274 8 H 3.052322 2.180583 1.092903 1.747019 2.722603 6 7 8 6 H 0.000000 7 H 2.722612 0.000000 8 H 2.390526 1.759610 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.0053170 19.8406823 19.7643275 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1304197687 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.73D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000396 0.000788 0.000991 Rot= 1.000000 -0.000066 0.000000 0.000165 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8562903109 A.U. after 6 cycles NFock= 6 Conv=0.41D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000860968 0.002335730 0.002191877 2 6 0.000853826 -0.003565873 -0.002193436 3 6 0.000893484 0.003565871 -0.002177753 4 1 -0.000886963 -0.002335840 0.002181307 5 1 -0.000000360 -0.000000178 -0.000000892 6 1 -0.000001040 0.000001796 -0.000000435 7 1 0.000001088 0.000000137 -0.000000776 8 1 0.000000933 -0.000001644 0.000000108 ------------------------------------------------------------------- Cartesian Forces: Max 0.003565873 RMS 0.001561439 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002622257 RMS 0.000771959 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 540 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.20D-06 DEPred=-3.21D-06 R= 9.97D-01 TightC=F SS= 1.41D+00 RLast= 2.22D-02 DXNew= 5.0454D-01 6.6569D-02 Trust test= 9.97D-01 RLast= 2.22D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01264 0.05228 0.05339 0.05428 0.15948 Eigenvalues --- 0.16000 0.16000 0.16000 0.16137 0.16713 Eigenvalues --- 0.28268 0.34625 0.34636 0.34636 0.34636 Eigenvalues --- 0.34643 0.356041000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.26444682D-02 Quartic linear search produced a step of -0.00037. Iteration 1 RMS(Cart)= 0.00001609 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06398 0.00000 -0.00000 0.00000 0.00000 2.06398 R2 2.90105 0.00000 0.00000 0.00000 0.00000 2.90105 R3 2.06234 -0.00000 -0.00000 -0.00000 -0.00000 2.06234 R4 2.06529 0.00000 -0.00000 0.00000 0.00000 2.06529 R5 2.06398 0.00000 -0.00000 0.00000 0.00000 2.06398 R6 2.06234 -0.00000 -0.00000 -0.00000 -0.00000 2.06234 R7 2.06529 0.00000 -0.00000 0.00000 0.00000 2.06529 A1 1.94862 -0.00001 0.00000 0.00003 0.00003 1.94865 A2 1.89199 -0.00085 -0.00000 -0.00000 -0.00000 1.89199 A3 1.85295 0.00089 0.00000 -0.00001 -0.00000 1.85295 A4 1.95464 -0.00047 -0.00000 -0.00000 -0.00000 1.95464 A5 1.93772 0.00047 0.00000 -0.00000 -0.00000 1.93771 A6 1.87334 0.00000 -0.00000 -0.00002 -0.00002 1.87332 A7 1.94861 -0.00001 0.00000 0.00003 0.00003 1.94865 A8 1.95464 -0.00047 -0.00000 -0.00000 -0.00000 1.95464 A9 1.93771 0.00047 0.00000 -0.00000 -0.00000 1.93771 A10 1.89199 -0.00085 -0.00000 -0.00000 -0.00000 1.89199 A11 1.85296 0.00089 0.00000 -0.00001 -0.00000 1.85295 A12 1.87335 0.00000 -0.00000 -0.00002 -0.00002 1.87332 D1 -1.57953 0.00262 -0.00000 0.00000 0.00000 -1.57952 D2 0.54588 0.00118 -0.00000 0.00002 0.00002 0.54589 D3 2.63966 0.00119 -0.00000 -0.00001 -0.00001 2.63965 D4 0.54588 0.00118 -0.00000 0.00002 0.00002 0.54590 D5 2.67128 -0.00026 -0.00000 0.00004 0.00003 2.67131 D6 -1.51812 -0.00025 -0.00000 0.00001 0.00000 -1.51812 D7 2.63966 0.00119 -0.00000 -0.00001 -0.00001 2.63964 D8 -1.51813 -0.00025 -0.00000 0.00001 0.00000 -1.51812 D9 0.57566 -0.00024 -0.00000 -0.00002 -0.00003 0.57563 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000048 0.001800 YES RMS Displacement 0.000016 0.001200 YES Predicted change in Energy=-7.873378D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0922 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5352 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0913 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0929 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0922 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0913 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0929 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.6475 -DE/DX = 0.0 ! ! A2 A(1,2,5) 108.4033 -DE/DX = -0.0009 ! ! A3 A(1,2,6) 106.1665 -DE/DX = 0.0009 ! ! A4 A(3,2,5) 111.9927 -DE/DX = -0.0005 ! ! A5 A(3,2,6) 111.0229 -DE/DX = 0.0005 ! ! A6 A(5,2,6) 107.3345 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.6473 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.9929 -DE/DX = -0.0005 ! ! A9 A(2,3,8) 111.0226 -DE/DX = 0.0005 ! ! A10 A(4,3,7) 108.4032 -DE/DX = -0.0009 ! ! A11 A(4,3,8) 106.1667 -DE/DX = 0.0009 ! ! A12 A(7,3,8) 107.3349 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -90.5002 -DE/DX = 0.0026 ! ! D2 D(1,2,3,7) 31.2763 -DE/DX = 0.0012 ! ! D3 D(1,2,3,8) 151.2414 -DE/DX = 0.0012 ! ! D4 D(5,2,3,4) 31.2765 -DE/DX = 0.0012 ! ! D5 D(5,2,3,7) 153.053 -DE/DX = -0.0003 ! ! D6 D(5,2,3,8) -86.9819 -DE/DX = -0.0003 ! ! D7 D(6,2,3,4) 151.2413 -DE/DX = 0.0012 ! ! D8 D(6,2,3,7) -86.9822 -DE/DX = -0.0003 ! ! D9 D(6,2,3,8) 32.9828 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00077366 RMS(Int)= 0.00126492 Iteration 2 RMS(Cart)= 0.00000129 RMS(Int)= 0.00126492 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126492 Iteration 1 RMS(Cart)= 0.00045454 RMS(Int)= 0.00074348 Iteration 2 RMS(Cart)= 0.00026716 RMS(Int)= 0.00082866 Iteration 3 RMS(Cart)= 0.00015705 RMS(Int)= 0.00094362 Iteration 4 RMS(Cart)= 0.00009232 RMS(Int)= 0.00102637 Iteration 5 RMS(Cart)= 0.00005428 RMS(Int)= 0.00107898 Iteration 6 RMS(Cart)= 0.00003191 RMS(Int)= 0.00111107 Iteration 7 RMS(Cart)= 0.00001876 RMS(Int)= 0.00113030 Iteration 8 RMS(Cart)= 0.00001103 RMS(Int)= 0.00114173 Iteration 9 RMS(Cart)= 0.00000648 RMS(Int)= 0.00114849 Iteration 10 RMS(Cart)= 0.00000381 RMS(Int)= 0.00115247 Iteration 11 RMS(Cart)= 0.00000224 RMS(Int)= 0.00115482 Iteration 12 RMS(Cart)= 0.00000132 RMS(Int)= 0.00115620 Iteration 13 RMS(Cart)= 0.00000077 RMS(Int)= 0.00115702 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.643313 -0.710723 1.613781 2 6 0 0.001300 0.004659 1.098392 3 6 0 1.426772 -0.004660 1.668202 4 1 0 1.538492 0.710723 2.485924 5 1 0 -0.458900 0.991707 1.168954 6 1 0 -0.002960 -0.281966 0.043751 7 1 0 1.711528 -0.991706 2.036552 8 1 0 2.156842 0.281968 0.907097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092210 0.000000 3 C 2.187862 1.535168 0.000000 4 H 2.746164 2.187860 1.092210 0.000000 5 H 1.769222 1.091342 2.190378 2.408928 0.000000 6 H 1.748965 1.092904 2.181714 3.053804 1.759604 7 H 2.408934 2.190380 1.091342 1.769221 3.065519 8 H 3.053802 2.181709 1.092903 1.748966 2.722941 6 7 8 6 H 0.000000 7 H 2.722950 0.000000 8 H 2.393352 1.759607 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.0037723 19.8346402 19.7702445 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1302722220 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.73D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000407 -0.000790 -0.001018 Rot= 1.000000 0.000066 -0.000000 -0.000165 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8563425861 A.U. after 6 cycles NFock= 6 Conv=0.29D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000742112 0.002106452 0.001976143 2 6 0.000765220 -0.003034453 -0.001917179 3 6 0.000767231 0.003034447 -0.001916536 4 1 -0.000824354 -0.002106552 0.001943085 5 1 -0.000000129 0.000101843 -0.000160958 6 1 0.000003053 -0.000138209 0.000112923 7 1 0.000111265 -0.000101887 -0.000116892 8 1 -0.000080173 0.000138358 0.000079414 ------------------------------------------------------------------- Cartesian Forces: Max 0.003034453 RMS 0.001367187 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002316174 RMS 0.000685097 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 541 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01265 0.05245 0.05339 0.05412 0.15952 Eigenvalues --- 0.16000 0.16000 0.16000 0.16136 0.16713 Eigenvalues --- 0.28268 0.34625 0.34636 0.34636 0.34636 Eigenvalues --- 0.34643 0.356041000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.35749371D-06 EMin= 1.26470790D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00319690 RMS(Int)= 0.00000822 Iteration 2 RMS(Cart)= 0.00000787 RMS(Int)= 0.00000171 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000171 Iteration 1 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000072 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06398 -0.00001 0.00000 0.00003 0.00003 2.06400 R2 2.90105 -0.00003 0.00000 -0.00034 -0.00034 2.90070 R3 2.06234 0.00008 0.00000 0.00003 0.00003 2.06237 R4 2.06529 -0.00007 0.00000 0.00003 0.00003 2.06532 R5 2.06398 -0.00001 0.00000 0.00003 0.00003 2.06400 R6 2.06234 0.00008 0.00000 0.00003 0.00003 2.06237 R7 2.06529 -0.00007 0.00000 0.00003 0.00003 2.06532 A1 1.94862 -0.00006 0.00000 -0.00008 -0.00008 1.94854 A2 1.88915 -0.00073 0.00000 0.00291 0.00291 1.89207 A3 1.85592 0.00079 0.00000 -0.00283 -0.00283 1.85310 A4 1.95308 -0.00034 0.00000 0.00144 0.00144 1.95452 A5 1.93928 0.00037 0.00000 -0.00165 -0.00165 1.93763 A6 1.87334 -0.00000 0.00000 0.00010 0.00010 1.87344 A7 1.94861 -0.00006 0.00000 -0.00008 -0.00008 1.94853 A8 1.95309 -0.00034 0.00000 0.00144 0.00144 1.95452 A9 1.93928 0.00037 0.00000 -0.00165 -0.00165 1.93763 A10 1.88915 -0.00073 0.00000 0.00291 0.00291 1.89206 A11 1.85593 0.00079 0.00000 -0.00283 -0.00283 1.85310 A12 1.87334 -0.00000 0.00000 0.00010 0.00010 1.87344 D1 -1.57080 0.00232 0.00000 0.00000 0.00000 -1.57080 D2 0.54981 0.00110 0.00000 0.00473 0.00474 0.55455 D3 2.64362 0.00112 0.00000 0.00470 0.00470 2.64832 D4 0.54982 0.00110 0.00000 0.00473 0.00474 0.55455 D5 2.67043 -0.00012 0.00000 0.00947 0.00947 2.67990 D6 -1.51895 -0.00010 0.00000 0.00944 0.00944 -1.50951 D7 2.64361 0.00112 0.00000 0.00470 0.00470 2.64832 D8 -1.51896 -0.00010 0.00000 0.00944 0.00944 -1.50952 D9 0.57484 -0.00008 0.00000 0.00941 0.00940 0.58425 Item Value Threshold Converged? Maximum Force 0.000130 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.006837 0.001800 NO RMS Displacement 0.003197 0.001200 NO Predicted change in Energy=-3.191693D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.644273 -0.709454 1.614517 2 6 0 0.001016 0.005508 1.099363 3 6 0 1.426309 -0.005509 1.669101 4 1 0 1.538679 0.709454 2.487119 5 1 0 -0.457743 0.993562 1.165336 6 1 0 -0.002284 -0.285475 0.045897 7 1 0 1.713184 -0.993561 2.033133 8 1 0 2.154873 0.285477 0.908186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092224 0.000000 3 C 2.187653 1.534986 0.000000 4 H 2.745909 2.187651 1.092224 0.000000 5 H 1.771107 1.091358 2.191250 2.411126 0.000000 6 H 1.747134 1.092919 2.180378 3.053526 1.759694 7 H 2.411132 2.191251 1.091358 1.771106 3.068330 8 H 3.053524 2.180373 1.092918 1.747135 2.719057 6 7 8 6 H 0.000000 7 H 2.719066 0.000000 8 H 2.392249 1.759697 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.9969321 19.8449629 19.7687196 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1325232705 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.73D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000392 0.000788 0.000982 Rot= 1.000000 -0.000066 0.000000 0.000165 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8563457693 A.U. after 6 cycles NFock= 6 Conv=0.41D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000855323 0.002341121 0.002177902 2 6 0.000848131 -0.003573939 -0.002179485 3 6 0.000887994 0.003573936 -0.002163721 4 1 -0.000881412 -0.002341219 0.002167279 5 1 -0.000000362 -0.000000186 -0.000000893 6 1 -0.000001043 0.000001781 -0.000000427 7 1 0.000001085 0.000000150 -0.000000765 8 1 0.000000930 -0.000001643 0.000000109 ------------------------------------------------------------------- Cartesian Forces: Max 0.003573939 RMS 0.001559871 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002616770 RMS 0.000770368 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 541 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.18D-06 DEPred=-3.19D-06 R= 9.97D-01 TightC=F SS= 1.41D+00 RLast= 2.21D-02 DXNew= 5.0454D-01 6.6276D-02 Trust test= 9.97D-01 RLast= 2.21D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01268 0.05229 0.05340 0.05429 0.15948 Eigenvalues --- 0.16000 0.16000 0.16000 0.16137 0.16714 Eigenvalues --- 0.28268 0.34625 0.34636 0.34636 0.34636 Eigenvalues --- 0.34643 0.356041000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.26827646D-02 Quartic linear search produced a step of -0.00035. Iteration 1 RMS(Cart)= 0.00001603 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06400 0.00000 -0.00000 0.00000 0.00000 2.06400 R2 2.90070 0.00000 0.00000 0.00000 0.00000 2.90070 R3 2.06237 -0.00000 -0.00000 -0.00000 -0.00000 2.06237 R4 2.06532 0.00000 -0.00000 0.00000 0.00000 2.06532 R5 2.06400 0.00000 -0.00000 0.00000 0.00000 2.06401 R6 2.06237 -0.00000 -0.00000 -0.00000 -0.00000 2.06237 R7 2.06532 0.00000 -0.00000 0.00000 0.00000 2.06532 A1 1.94854 -0.00001 0.00000 0.00003 0.00003 1.94857 A2 1.89207 -0.00085 -0.00000 -0.00000 -0.00000 1.89206 A3 1.85310 0.00089 0.00000 -0.00001 -0.00000 1.85309 A4 1.95452 -0.00047 -0.00000 -0.00000 -0.00000 1.95452 A5 1.93763 0.00047 0.00000 -0.00000 -0.00000 1.93763 A6 1.87344 0.00000 -0.00000 -0.00002 -0.00002 1.87341 A7 1.94853 -0.00001 0.00000 0.00003 0.00003 1.94856 A8 1.95452 -0.00047 -0.00000 -0.00000 -0.00000 1.95452 A9 1.93763 0.00047 0.00000 -0.00000 -0.00000 1.93762 A10 1.89206 -0.00085 -0.00000 -0.00000 -0.00000 1.89206 A11 1.85310 0.00089 0.00000 -0.00001 -0.00000 1.85309 A12 1.87344 0.00000 -0.00000 -0.00002 -0.00002 1.87342 D1 -1.57080 0.00262 -0.00000 0.00000 0.00000 -1.57080 D2 0.55455 0.00118 -0.00000 0.00002 0.00002 0.55457 D3 2.64832 0.00119 -0.00000 -0.00001 -0.00001 2.64831 D4 0.55455 0.00118 -0.00000 0.00002 0.00002 0.55457 D5 2.67990 -0.00026 -0.00000 0.00004 0.00003 2.67994 D6 -1.50951 -0.00025 -0.00000 0.00001 0.00000 -1.50951 D7 2.64832 0.00119 -0.00000 -0.00001 -0.00001 2.64830 D8 -1.50952 -0.00025 -0.00000 0.00001 0.00000 -1.50952 D9 0.58425 -0.00024 -0.00000 -0.00002 -0.00003 0.58422 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000047 0.001800 YES RMS Displacement 0.000016 0.001200 YES Predicted change in Energy=-7.857910D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0922 -DE/DX = 0.0 ! ! R2 R(2,3) 1.535 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0914 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0929 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0922 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0914 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0929 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.6429 -DE/DX = 0.0 ! ! A2 A(1,2,5) 108.4074 -DE/DX = -0.0009 ! ! A3 A(1,2,6) 106.1746 -DE/DX = 0.0009 ! ! A4 A(3,2,5) 111.9859 -DE/DX = -0.0005 ! ! A5 A(3,2,6) 111.0181 -DE/DX = 0.0005 ! ! A6 A(5,2,6) 107.34 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.6427 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.986 -DE/DX = -0.0005 ! ! A9 A(2,3,8) 111.0178 -DE/DX = 0.0005 ! ! A10 A(4,3,7) 108.4073 -DE/DX = -0.0009 ! ! A11 A(4,3,8) 106.1747 -DE/DX = 0.0009 ! ! A12 A(7,3,8) 107.3404 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -90.0002 -DE/DX = 0.0026 ! ! D2 D(1,2,3,7) 31.7734 -DE/DX = 0.0012 ! ! D3 D(1,2,3,8) 151.7375 -DE/DX = 0.0012 ! ! D4 D(5,2,3,4) 31.7736 -DE/DX = 0.0012 ! ! D5 D(5,2,3,7) 153.5471 -DE/DX = -0.0003 ! ! D6 D(5,2,3,8) -86.4888 -DE/DX = -0.0003 ! ! D7 D(6,2,3,4) 151.7373 -DE/DX = 0.0012 ! ! D8 D(6,2,3,7) -86.4891 -DE/DX = -0.0003 ! ! D9 D(6,2,3,8) 33.475 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00077289 RMS(Int)= 0.00126495 Iteration 2 RMS(Cart)= 0.00000129 RMS(Int)= 0.00126495 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126495 Iteration 1 RMS(Cart)= 0.00045411 RMS(Int)= 0.00074353 Iteration 2 RMS(Cart)= 0.00026692 RMS(Int)= 0.00082871 Iteration 3 RMS(Cart)= 0.00015691 RMS(Int)= 0.00094369 Iteration 4 RMS(Cart)= 0.00009225 RMS(Int)= 0.00102645 Iteration 5 RMS(Cart)= 0.00005423 RMS(Int)= 0.00107907 Iteration 6 RMS(Cart)= 0.00003189 RMS(Int)= 0.00111117 Iteration 7 RMS(Cart)= 0.00001875 RMS(Int)= 0.00113041 Iteration 8 RMS(Cart)= 0.00001102 RMS(Int)= 0.00114184 Iteration 9 RMS(Cart)= 0.00000648 RMS(Int)= 0.00114860 Iteration 10 RMS(Cart)= 0.00000381 RMS(Int)= 0.00115259 Iteration 11 RMS(Cart)= 0.00000224 RMS(Int)= 0.00115493 Iteration 12 RMS(Cart)= 0.00000132 RMS(Int)= 0.00115632 Iteration 13 RMS(Cart)= 0.00000077 RMS(Int)= 0.00115713 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.644295 -0.707626 1.616754 2 6 0 0.001397 0.004652 1.098395 3 6 0 1.426700 -0.004653 1.668138 4 1 0 1.537154 0.707627 2.488755 5 1 0 -0.457126 0.992769 1.165070 6 1 0 -0.003258 -0.286186 0.044894 7 1 0 1.712920 -0.992768 2.032514 8 1 0 2.156269 0.286188 0.908131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092225 0.000000 3 C 2.187655 1.534987 0.000000 4 H 2.742635 2.187652 1.092225 0.000000 5 H 1.769292 1.091358 2.190144 2.410519 0.000000 6 H 1.749081 1.092919 2.181504 3.054994 1.759692 7 H 2.410524 2.190146 1.091358 1.769291 3.066581 8 H 3.054992 2.181499 1.092918 1.749082 2.719395 6 7 8 6 H 0.000000 7 H 2.719404 0.000000 8 H 2.395067 1.759694 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.9953915 19.8389164 19.7746391 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1323755084 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.73D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000405 -0.000794 -0.001013 Rot= 1.000000 0.000066 -0.000000 -0.000166 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8563979305 A.U. after 6 cycles NFock= 6 Conv=0.29D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000736718 0.002110642 0.001963078 2 6 0.000760102 -0.003040077 -0.001904582 3 6 0.000762258 0.003040073 -0.001903883 4 1 -0.000819249 -0.002110732 0.001929886 5 1 -0.000000290 0.000101203 -0.000161157 6 1 0.000002840 -0.000137579 0.000113559 7 1 0.000111513 -0.000101243 -0.000116915 8 1 -0.000080457 0.000137714 0.000080014 ------------------------------------------------------------------- Cartesian Forces: Max 0.003040077 RMS 0.001365244 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002310571 RMS 0.000683478 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 542 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01269 0.05246 0.05340 0.05413 0.15952 Eigenvalues --- 0.16000 0.16000 0.16000 0.16136 0.16714 Eigenvalues --- 0.28268 0.34625 0.34636 0.34636 0.34636 Eigenvalues --- 0.34643 0.356041000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.32319988D-06 EMin= 1.26854200D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00318199 RMS(Int)= 0.00000814 Iteration 2 RMS(Cart)= 0.00000780 RMS(Int)= 0.00000170 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000170 Iteration 1 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000072 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06401 -0.00001 0.00000 0.00003 0.00003 2.06403 R2 2.90070 -0.00003 0.00000 -0.00034 -0.00034 2.90036 R3 2.06237 0.00008 0.00000 0.00003 0.00003 2.06240 R4 2.06532 -0.00007 0.00000 0.00003 0.00003 2.06535 R5 2.06401 -0.00001 0.00000 0.00003 0.00003 2.06403 R6 2.06237 0.00008 0.00000 0.00003 0.00003 2.06240 R7 2.06532 -0.00007 0.00000 0.00003 0.00003 2.06534 A1 1.94854 -0.00006 0.00000 -0.00008 -0.00008 1.94845 A2 1.88923 -0.00072 0.00000 0.00290 0.00290 1.89212 A3 1.85606 0.00078 0.00000 -0.00281 -0.00281 1.85325 A4 1.95296 -0.00033 0.00000 0.00144 0.00143 1.95440 A5 1.93920 0.00037 0.00000 -0.00164 -0.00165 1.93755 A6 1.87343 -0.00000 0.00000 0.00010 0.00010 1.87353 A7 1.94853 -0.00006 0.00000 -0.00008 -0.00008 1.94845 A8 1.95297 -0.00033 0.00000 0.00144 0.00143 1.95440 A9 1.93919 0.00037 0.00000 -0.00164 -0.00165 1.93755 A10 1.88922 -0.00072 0.00000 0.00290 0.00290 1.89212 A11 1.85607 0.00078 0.00000 -0.00281 -0.00281 1.85325 A12 1.87344 -0.00000 0.00000 0.00010 0.00010 1.87354 D1 -1.56207 0.00231 0.00000 0.00000 0.00000 -1.56207 D2 0.55849 0.00110 0.00000 0.00471 0.00472 0.56320 D3 2.65227 0.00112 0.00000 0.00468 0.00468 2.65696 D4 0.55849 0.00110 0.00000 0.00471 0.00472 0.56321 D5 2.67906 -0.00012 0.00000 0.00943 0.00943 2.68848 D6 -1.51034 -0.00010 0.00000 0.00940 0.00940 -1.50095 D7 2.65227 0.00112 0.00000 0.00468 0.00468 2.65695 D8 -1.51035 -0.00010 0.00000 0.00940 0.00940 -1.50095 D9 0.58343 -0.00008 0.00000 0.00937 0.00936 0.59280 Item Value Threshold Converged? Maximum Force 0.000130 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.006817 0.001800 NO RMS Displacement 0.003182 0.001200 NO Predicted change in Energy=-3.174517D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.645248 -0.706358 1.617484 2 6 0 0.001116 0.005502 1.099357 3 6 0 1.426241 -0.005503 1.669028 4 1 0 1.537341 0.706358 2.489941 5 1 0 -0.455968 0.994601 1.161462 6 1 0 -0.002596 -0.289671 0.047044 7 1 0 1.714568 -0.994600 2.029103 8 1 0 2.154308 0.289673 0.909232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092239 0.000000 3 C 2.187446 1.534806 0.000000 4 H 2.742378 2.187444 1.092239 0.000000 5 H 1.771170 1.091375 2.191014 2.412720 0.000000 6 H 1.747259 1.092934 2.180174 3.054705 1.759781 7 H 2.412725 2.191016 1.091374 1.771169 3.069355 8 H 3.054703 2.180169 1.092932 1.747260 2.715526 6 7 8 6 H 0.000000 7 H 2.715535 0.000000 8 H 2.394001 1.759784 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.9885796 19.8491925 19.7731182 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1346152682 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.73D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000389 0.000789 0.000972 Rot= 1.000000 -0.000066 0.000000 0.000165 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8564010965 A.U. after 6 cycles NFock= 6 Conv=0.41D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000849117 0.002344850 0.002162468 2 6 0.000841884 -0.003579463 -0.002164071 3 6 0.000881895 0.003579459 -0.002148250 4 1 -0.000875262 -0.002344938 0.002151810 5 1 -0.000000363 -0.000000194 -0.000000894 6 1 -0.000001045 0.000001765 -0.000000419 7 1 0.000001082 0.000000162 -0.000000754 8 1 0.000000926 -0.000001641 0.000000110 ------------------------------------------------------------------- Cartesian Forces: Max 0.003579463 RMS 0.001557248 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002609530 RMS 0.000768262 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 542 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.17D-06 DEPred=-3.17D-06 R= 9.97D-01 TightC=F SS= 1.41D+00 RLast= 2.20D-02 DXNew= 5.0454D-01 6.5985D-02 Trust test= 9.97D-01 RLast= 2.20D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01272 0.05230 0.05341 0.05430 0.15948 Eigenvalues --- 0.16000 0.16000 0.16000 0.16137 0.16715 Eigenvalues --- 0.28268 0.34625 0.34636 0.34636 0.34636 Eigenvalues --- 0.34643 0.356031000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.27209945D-02 Quartic linear search produced a step of -0.00033. Iteration 1 RMS(Cart)= 0.00001596 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06403 0.00000 -0.00000 0.00000 0.00000 2.06403 R2 2.90036 0.00000 0.00000 0.00000 0.00000 2.90036 R3 2.06240 -0.00000 -0.00000 -0.00000 -0.00000 2.06240 R4 2.06535 0.00000 -0.00000 0.00000 0.00000 2.06535 R5 2.06403 0.00000 -0.00000 0.00000 0.00000 2.06403 R6 2.06240 -0.00000 -0.00000 -0.00000 -0.00000 2.06240 R7 2.06534 0.00000 -0.00000 0.00000 0.00000 2.06534 A1 1.94845 -0.00001 0.00000 0.00003 0.00003 1.94849 A2 1.89212 -0.00085 -0.00000 -0.00000 -0.00000 1.89212 A3 1.85325 0.00089 0.00000 -0.00001 -0.00001 1.85324 A4 1.95440 -0.00047 -0.00000 -0.00000 -0.00000 1.95439 A5 1.93755 0.00047 0.00000 -0.00000 -0.00000 1.93755 A6 1.87353 0.00000 -0.00000 -0.00002 -0.00002 1.87351 A7 1.94845 -0.00001 0.00000 0.00003 0.00003 1.94848 A8 1.95440 -0.00047 -0.00000 -0.00000 -0.00000 1.95440 A9 1.93755 0.00047 0.00000 -0.00000 -0.00000 1.93755 A10 1.89212 -0.00085 -0.00000 -0.00000 -0.00000 1.89212 A11 1.85325 0.00089 0.00000 -0.00001 -0.00001 1.85325 A12 1.87354 0.00000 -0.00000 -0.00002 -0.00002 1.87352 D1 -1.56207 0.00261 -0.00000 0.00000 0.00000 -1.56207 D2 0.56320 0.00117 -0.00000 0.00002 0.00002 0.56322 D3 2.65696 0.00119 -0.00000 -0.00001 -0.00001 2.65694 D4 0.56321 0.00117 -0.00000 0.00002 0.00002 0.56322 D5 2.68848 -0.00026 -0.00000 0.00004 0.00003 2.68852 D6 -1.50095 -0.00025 -0.00000 0.00001 0.00000 -1.50095 D7 2.65695 0.00119 -0.00000 -0.00001 -0.00001 2.65694 D8 -1.50095 -0.00025 -0.00000 0.00001 0.00000 -1.50095 D9 0.59280 -0.00024 -0.00000 -0.00002 -0.00003 0.59277 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000047 0.001800 YES RMS Displacement 0.000016 0.001200 YES Predicted change in Energy=-7.837273D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0922 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5348 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0914 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0929 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0922 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0914 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0929 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.6382 -DE/DX = 0.0 ! ! A2 A(1,2,5) 108.4107 -DE/DX = -0.0008 ! ! A3 A(1,2,6) 106.1834 -DE/DX = 0.0009 ! ! A4 A(3,2,5) 111.9787 -DE/DX = -0.0005 ! ! A5 A(3,2,6) 111.0136 -DE/DX = 0.0005 ! ! A6 A(5,2,6) 107.3455 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.6379 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.9789 -DE/DX = -0.0005 ! ! A9 A(2,3,8) 111.0133 -DE/DX = 0.0005 ! ! A10 A(4,3,7) 108.4106 -DE/DX = -0.0008 ! ! A11 A(4,3,8) 106.1835 -DE/DX = 0.0009 ! ! A12 A(7,3,8) 107.3459 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -89.5002 -DE/DX = 0.0026 ! ! D2 D(1,2,3,7) 32.2692 -DE/DX = 0.0012 ! ! D3 D(1,2,3,8) 152.2324 -DE/DX = 0.0012 ! ! D4 D(5,2,3,4) 32.2694 -DE/DX = 0.0012 ! ! D5 D(5,2,3,7) 154.0388 -DE/DX = -0.0003 ! ! D6 D(5,2,3,8) -85.998 -DE/DX = -0.0002 ! ! D7 D(6,2,3,4) 152.2323 -DE/DX = 0.0012 ! ! D8 D(6,2,3,7) -85.9984 -DE/DX = -0.0002 ! ! D9 D(6,2,3,8) 33.9648 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00077212 RMS(Int)= 0.00126498 Iteration 2 RMS(Cart)= 0.00000129 RMS(Int)= 0.00126498 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126498 Iteration 1 RMS(Cart)= 0.00045367 RMS(Int)= 0.00074358 Iteration 2 RMS(Cart)= 0.00026668 RMS(Int)= 0.00082877 Iteration 3 RMS(Cart)= 0.00015678 RMS(Int)= 0.00094376 Iteration 4 RMS(Cart)= 0.00009217 RMS(Int)= 0.00102652 Iteration 5 RMS(Cart)= 0.00005419 RMS(Int)= 0.00107916 Iteration 6 RMS(Cart)= 0.00003186 RMS(Int)= 0.00111127 Iteration 7 RMS(Cart)= 0.00001873 RMS(Int)= 0.00113051 Iteration 8 RMS(Cart)= 0.00001101 RMS(Int)= 0.00114195 Iteration 9 RMS(Cart)= 0.00000648 RMS(Int)= 0.00114871 Iteration 10 RMS(Cart)= 0.00000381 RMS(Int)= 0.00115270 Iteration 11 RMS(Cart)= 0.00000224 RMS(Int)= 0.00115505 Iteration 12 RMS(Cart)= 0.00000132 RMS(Int)= 0.00115643 Iteration 13 RMS(Cart)= 0.00000077 RMS(Int)= 0.00115725 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.645267 -0.704522 1.619713 2 6 0 0.001494 0.004643 1.098394 3 6 0 1.426631 -0.004644 1.668070 4 1 0 1.535818 0.704522 2.491568 5 1 0 -0.455357 0.993805 1.161196 6 1 0 -0.003565 -0.290385 0.046046 7 1 0 1.714309 -0.993804 2.028488 8 1 0 2.155698 0.290387 0.909177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092240 0.000000 3 C 2.187448 1.534807 0.000000 4 H 2.739100 2.187445 1.092240 0.000000 5 H 1.769355 1.091374 2.189908 2.412127 0.000000 6 H 1.749205 1.092934 2.181300 3.056162 1.759778 7 H 2.412132 2.189910 1.091374 1.769354 3.067610 8 H 3.056160 2.181295 1.092932 1.749206 2.715864 6 7 8 6 H 0.000000 7 H 2.715873 0.000000 8 H 2.396812 1.759781 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.9870441 19.8431421 19.7790397 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1344674003 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.73D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000403 -0.000797 -0.001009 Rot= 1.000000 0.000067 -0.000000 -0.000166 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8564531066 A.U. after 6 cycles NFock= 6 Conv=0.29D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000730773 0.002113170 0.001948559 2 6 0.000754421 -0.003043183 -0.001890532 3 6 0.000756690 0.003043180 -0.001889787 4 1 -0.000813542 -0.002113252 0.001915258 5 1 -0.000000450 0.000100567 -0.000161355 6 1 0.000002627 -0.000136946 0.000114186 7 1 0.000111761 -0.000100604 -0.000116938 8 1 -0.000080735 0.000137068 0.000080610 ------------------------------------------------------------------- Cartesian Forces: Max 0.003043183 RMS 0.001362250 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002303216 RMS 0.000681346 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 543 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01272 0.05247 0.05341 0.05414 0.15952 Eigenvalues --- 0.16000 0.16000 0.16000 0.16137 0.16715 Eigenvalues --- 0.28268 0.34625 0.34636 0.34636 0.34636 Eigenvalues --- 0.34643 0.356031000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.28925587D-06 EMin= 1.27236932D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00316720 RMS(Int)= 0.00000807 Iteration 2 RMS(Cart)= 0.00000773 RMS(Int)= 0.00000168 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000168 Iteration 1 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000072 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06403 -0.00001 0.00000 0.00003 0.00003 2.06406 R2 2.90036 -0.00003 0.00000 -0.00034 -0.00034 2.90002 R3 2.06240 0.00008 0.00000 0.00003 0.00003 2.06243 R4 2.06535 -0.00007 0.00000 0.00003 0.00003 2.06537 R5 2.06403 -0.00001 0.00000 0.00003 0.00003 2.06406 R6 2.06240 0.00008 0.00000 0.00003 0.00003 2.06243 R7 2.06534 -0.00007 0.00000 0.00003 0.00003 2.06537 A1 1.94845 -0.00006 0.00000 -0.00008 -0.00008 1.94837 A2 1.88928 -0.00072 0.00000 0.00289 0.00289 1.89217 A3 1.85622 0.00078 0.00000 -0.00280 -0.00280 1.85342 A4 1.95284 -0.00033 0.00000 0.00143 0.00143 1.95427 A5 1.93912 0.00037 0.00000 -0.00164 -0.00164 1.93748 A6 1.87353 -0.00000 0.00000 0.00010 0.00010 1.87363 A7 1.94845 -0.00006 0.00000 -0.00008 -0.00008 1.94837 A8 1.95284 -0.00033 0.00000 0.00143 0.00143 1.95427 A9 1.93912 0.00037 0.00000 -0.00164 -0.00164 1.93748 A10 1.88928 -0.00072 0.00000 0.00289 0.00289 1.89217 A11 1.85622 0.00078 0.00000 -0.00280 -0.00280 1.85342 A12 1.87353 -0.00000 0.00000 0.00010 0.00010 1.87363 D1 -1.55335 0.00230 0.00000 0.00000 0.00000 -1.55335 D2 0.56714 0.00109 0.00000 0.00469 0.00469 0.57184 D3 2.66091 0.00111 0.00000 0.00466 0.00466 2.66558 D4 0.56715 0.00109 0.00000 0.00469 0.00469 0.57184 D5 2.68764 -0.00012 0.00000 0.00938 0.00939 2.69702 D6 -1.50178 -0.00010 0.00000 0.00935 0.00935 -1.49242 D7 2.66091 0.00111 0.00000 0.00466 0.00466 2.66557 D8 -1.50178 -0.00010 0.00000 0.00935 0.00935 -1.49243 D9 0.59198 -0.00008 0.00000 0.00933 0.00932 0.60131 Item Value Threshold Converged? Maximum Force 0.000130 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.006796 0.001800 NO RMS Displacement 0.003167 0.001200 NO Predicted change in Energy=-3.157507D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.646213 -0.703253 1.620436 2 6 0 0.001216 0.005493 1.099347 3 6 0 1.426175 -0.005494 1.668952 4 1 0 1.536005 0.703253 2.492745 5 1 0 -0.454197 0.995614 1.157599 6 1 0 -0.002917 -0.293846 0.048199 7 1 0 1.715948 -0.995613 2.025084 8 1 0 2.153744 0.293848 0.910290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092254 0.000000 3 C 2.187239 1.534627 0.000000 4 H 2.738842 2.187236 1.092254 0.000000 5 H 1.771225 1.091391 2.190776 2.414331 0.000000 6 H 1.747391 1.092947 2.179975 3.055862 1.759867 7 H 2.414337 2.190778 1.091391 1.771224 3.070350 8 H 3.055860 2.179970 1.092946 1.747392 2.712010 6 7 8 6 H 0.000000 7 H 2.712019 0.000000 8 H 2.395782 1.759870 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.9802649 19.8533687 19.7775203 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1366944619 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.74D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000385 0.000789 0.000964 Rot= 1.000000 -0.000066 0.000000 0.000165 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8564562558 A.U. after 6 cycles NFock= 6 Conv=0.40D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000842364 0.002346911 0.002145608 2 6 0.000835101 -0.003582439 -0.002147229 3 6 0.000875200 0.003582433 -0.002131373 4 1 -0.000868527 -0.002346990 0.002134931 5 1 -0.000000364 -0.000000202 -0.000000894 6 1 -0.000001045 0.000001750 -0.000000411 7 1 0.000001078 0.000000173 -0.000000744 8 1 0.000000922 -0.000001637 0.000000112 ------------------------------------------------------------------- Cartesian Forces: Max 0.003582439 RMS 0.001553575 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002600554 RMS 0.000765644 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 543 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.15D-06 DEPred=-3.16D-06 R= 9.97D-01 TightC=F SS= 1.41D+00 RLast= 2.19D-02 DXNew= 5.0454D-01 6.5697D-02 Trust test= 9.97D-01 RLast= 2.19D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01276 0.05231 0.05343 0.05431 0.15948 Eigenvalues --- 0.16000 0.16000 0.16000 0.16138 0.16716 Eigenvalues --- 0.28268 0.34625 0.34636 0.34636 0.34636 Eigenvalues --- 0.34643 0.356031000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.27591328D-02 Quartic linear search produced a step of -0.00031. Iteration 1 RMS(Cart)= 0.00001588 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06406 0.00000 -0.00000 0.00000 0.00000 2.06406 R2 2.90002 0.00000 0.00000 0.00000 0.00000 2.90003 R3 2.06243 -0.00000 -0.00000 -0.00000 -0.00000 2.06243 R4 2.06537 0.00000 -0.00000 0.00000 0.00000 2.06537 R5 2.06406 0.00000 -0.00000 0.00000 0.00000 2.06406 R6 2.06243 -0.00000 -0.00000 -0.00000 -0.00000 2.06243 R7 2.06537 0.00000 -0.00000 0.00000 0.00000 2.06537 A1 1.94837 -0.00001 0.00000 0.00003 0.00003 1.94840 A2 1.89217 -0.00085 -0.00000 -0.00000 -0.00000 1.89217 A3 1.85342 0.00089 0.00000 -0.00001 -0.00001 1.85341 A4 1.95427 -0.00046 -0.00000 -0.00000 -0.00000 1.95427 A5 1.93748 0.00047 0.00000 -0.00000 -0.00000 1.93748 A6 1.87363 0.00000 -0.00000 -0.00002 -0.00002 1.87361 A7 1.94837 -0.00001 0.00000 0.00003 0.00003 1.94840 A8 1.95427 -0.00046 -0.00000 -0.00000 -0.00000 1.95427 A9 1.93748 0.00047 0.00000 -0.00000 -0.00000 1.93748 A10 1.89217 -0.00085 -0.00000 -0.00000 -0.00000 1.89216 A11 1.85342 0.00089 0.00000 -0.00001 -0.00001 1.85341 A12 1.87363 0.00000 -0.00000 -0.00002 -0.00002 1.87361 D1 -1.55335 0.00260 -0.00000 0.00000 0.00000 -1.55334 D2 0.57184 0.00117 -0.00000 0.00002 0.00002 0.57185 D3 2.66558 0.00118 -0.00000 -0.00001 -0.00001 2.66556 D4 0.57184 0.00117 -0.00000 0.00002 0.00002 0.57186 D5 2.69702 -0.00026 -0.00000 0.00004 0.00003 2.69706 D6 -1.49242 -0.00025 -0.00000 0.00001 0.00000 -1.49242 D7 2.66557 0.00118 -0.00000 -0.00001 -0.00001 2.66556 D8 -1.49243 -0.00025 -0.00000 0.00001 0.00000 -1.49243 D9 0.60131 -0.00023 -0.00000 -0.00002 -0.00003 0.60128 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000047 0.001800 YES RMS Displacement 0.000016 0.001200 YES Predicted change in Energy=-7.811523D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0923 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5346 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0914 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0929 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0923 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0914 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0929 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.6334 -DE/DX = 0.0 ! ! A2 A(1,2,5) 108.4134 -DE/DX = -0.0008 ! ! A3 A(1,2,6) 106.1929 -DE/DX = 0.0009 ! ! A4 A(3,2,5) 111.9713 -DE/DX = -0.0005 ! ! A5 A(3,2,6) 111.0096 -DE/DX = 0.0005 ! ! A6 A(5,2,6) 107.351 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.6331 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.9715 -DE/DX = -0.0005 ! ! A9 A(2,3,8) 111.0092 -DE/DX = 0.0005 ! ! A10 A(4,3,7) 108.4133 -DE/DX = -0.0008 ! ! A11 A(4,3,8) 106.1931 -DE/DX = 0.0009 ! ! A12 A(7,3,8) 107.3513 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -89.0002 -DE/DX = 0.0026 ! ! D2 D(1,2,3,7) 32.7638 -DE/DX = 0.0012 ! ! D3 D(1,2,3,8) 152.7262 -DE/DX = 0.0012 ! ! D4 D(5,2,3,4) 32.764 -DE/DX = 0.0012 ! ! D5 D(5,2,3,7) 154.528 -DE/DX = -0.0003 ! ! D6 D(5,2,3,8) -85.5096 -DE/DX = -0.0002 ! ! D7 D(6,2,3,4) 152.726 -DE/DX = 0.0012 ! ! D8 D(6,2,3,7) -85.5099 -DE/DX = -0.0002 ! ! D9 D(6,2,3,8) 34.4524 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00077135 RMS(Int)= 0.00126501 Iteration 2 RMS(Cart)= 0.00000130 RMS(Int)= 0.00126501 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126501 Iteration 1 RMS(Cart)= 0.00045324 RMS(Int)= 0.00074363 Iteration 2 RMS(Cart)= 0.00026644 RMS(Int)= 0.00082882 Iteration 3 RMS(Cart)= 0.00015664 RMS(Int)= 0.00094382 Iteration 4 RMS(Cart)= 0.00009210 RMS(Int)= 0.00102660 Iteration 5 RMS(Cart)= 0.00005415 RMS(Int)= 0.00107925 Iteration 6 RMS(Cart)= 0.00003184 RMS(Int)= 0.00111137 Iteration 7 RMS(Cart)= 0.00001872 RMS(Int)= 0.00113062 Iteration 8 RMS(Cart)= 0.00001101 RMS(Int)= 0.00114205 Iteration 9 RMS(Cart)= 0.00000647 RMS(Int)= 0.00114882 Iteration 10 RMS(Cart)= 0.00000381 RMS(Int)= 0.00115281 Iteration 11 RMS(Cart)= 0.00000224 RMS(Int)= 0.00115516 Iteration 12 RMS(Cart)= 0.00000132 RMS(Int)= 0.00115655 Iteration 13 RMS(Cart)= 0.00000077 RMS(Int)= 0.00115736 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.646229 -0.701408 1.622657 2 6 0 0.001593 0.004630 1.098388 3 6 0 1.426563 -0.004631 1.667998 4 1 0 1.534486 0.701409 2.494364 5 1 0 -0.453593 0.994815 1.157332 6 1 0 -0.003881 -0.294564 0.047205 7 1 0 1.715694 -0.994814 2.024474 8 1 0 2.155128 0.294566 0.910235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092255 0.000000 3 C 2.187241 1.534628 0.000000 4 H 2.735560 2.187238 1.092255 0.000000 5 H 1.769409 1.091391 2.189671 2.413752 0.000000 6 H 1.749337 1.092947 2.181101 3.057307 1.759864 7 H 2.413757 2.189672 1.091391 1.769408 3.068609 8 H 3.057305 2.181096 1.092946 1.749338 2.712348 6 7 8 6 H 0.000000 7 H 2.712357 0.000000 8 H 2.398587 1.759867 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.9787357 19.8473150 19.7834435 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1365465978 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.74D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000402 -0.000800 -0.001004 Rot= 1.000000 0.000067 -0.000000 -0.000167 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8565080780 A.U. after 6 cycles NFock= 6 Conv=0.29D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000724290 0.002114032 0.001932620 2 6 0.000748191 -0.003043765 -0.001875060 3 6 0.000750541 0.003043763 -0.001874284 4 1 -0.000807248 -0.002114107 0.001899232 5 1 -0.000000610 0.000099935 -0.000161553 6 1 0.000002416 -0.000136311 0.000114806 7 1 0.000112008 -0.000099969 -0.000116962 8 1 -0.000081008 0.000136422 0.000081201 ------------------------------------------------------------------- Cartesian Forces: Max 0.003043765 RMS 0.001358210 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002294127 RMS 0.000678705 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 544 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01276 0.05249 0.05343 0.05415 0.15952 Eigenvalues --- 0.16000 0.16000 0.16000 0.16137 0.16716 Eigenvalues --- 0.28268 0.34625 0.34636 0.34636 0.34636 Eigenvalues --- 0.34643 0.356031000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.25568049D-06 EMin= 1.27618738D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00315255 RMS(Int)= 0.00000799 Iteration 2 RMS(Cart)= 0.00000767 RMS(Int)= 0.00000167 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000167 Iteration 1 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000072 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06406 -0.00001 0.00000 0.00003 0.00003 2.06409 R2 2.90003 -0.00003 0.00000 -0.00034 -0.00034 2.89969 R3 2.06243 0.00008 0.00000 0.00003 0.00003 2.06246 R4 2.06537 -0.00007 0.00000 0.00002 0.00002 2.06540 R5 2.06406 -0.00001 0.00000 0.00003 0.00003 2.06409 R6 2.06243 0.00008 0.00000 0.00003 0.00003 2.06246 R7 2.06537 -0.00007 0.00000 0.00002 0.00002 2.06539 A1 1.94837 -0.00006 0.00000 -0.00008 -0.00009 1.94829 A2 1.88933 -0.00072 0.00000 0.00288 0.00287 1.89220 A3 1.85638 0.00078 0.00000 -0.00279 -0.00279 1.85360 A4 1.95271 -0.00033 0.00000 0.00143 0.00143 1.95414 A5 1.93905 0.00036 0.00000 -0.00163 -0.00163 1.93742 A6 1.87362 -0.00000 0.00000 0.00010 0.00010 1.87372 A7 1.94837 -0.00006 0.00000 -0.00008 -0.00009 1.94828 A8 1.95271 -0.00033 0.00000 0.00143 0.00143 1.95414 A9 1.93904 0.00036 0.00000 -0.00163 -0.00163 1.93741 A10 1.88933 -0.00072 0.00000 0.00288 0.00287 1.89220 A11 1.85639 0.00078 0.00000 -0.00279 -0.00279 1.85360 A12 1.87363 -0.00000 0.00000 0.00010 0.00010 1.87373 D1 -1.54462 0.00229 0.00000 0.00000 0.00000 -1.54462 D2 0.57578 0.00109 0.00000 0.00467 0.00467 0.58045 D3 2.66953 0.00111 0.00000 0.00464 0.00464 2.67417 D4 0.57578 0.00109 0.00000 0.00467 0.00467 0.58045 D5 2.69618 -0.00012 0.00000 0.00934 0.00934 2.70552 D6 -1.49325 -0.00010 0.00000 0.00931 0.00931 -1.48394 D7 2.66953 0.00111 0.00000 0.00464 0.00464 2.67417 D8 -1.49326 -0.00010 0.00000 0.00931 0.00931 -1.48395 D9 0.60050 -0.00008 0.00000 0.00929 0.00928 0.60978 Item Value Threshold Converged? Maximum Force 0.000130 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.006776 0.001800 NO RMS Displacement 0.003152 0.001200 NO Predicted change in Energy=-3.140674D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.647169 -0.700139 1.623373 2 6 0 0.001317 0.005480 1.099333 3 6 0 1.426112 -0.005481 1.668872 4 1 0 1.534673 0.700139 2.495531 5 1 0 -0.452432 0.996602 1.153747 6 1 0 -0.003247 -0.298001 0.049361 7 1 0 1.717325 -0.996602 2.021076 8 1 0 2.153182 0.298003 0.911360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092269 0.000000 3 C 2.187033 1.534449 0.000000 4 H 2.735301 2.187029 1.092269 0.000000 5 H 1.771271 1.091408 2.190537 2.415959 0.000000 6 H 1.747531 1.092960 2.179782 3.056996 1.759952 7 H 2.415965 2.190539 1.091408 1.771270 3.071314 8 H 3.056995 2.179777 1.092959 1.747532 2.708509 6 7 8 6 H 0.000000 7 H 2.708518 0.000000 8 H 2.397593 1.759955 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.9719933 19.8574891 19.7819231 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1387595826 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.74D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000381 0.000789 0.000955 Rot= 1.000000 -0.000066 0.000000 0.000165 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8565112104 A.U. after 6 cycles NFock= 6 Conv=0.40D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000835077 0.002347301 0.002127356 2 6 0.000827794 -0.003582860 -0.002128994 3 6 0.000867923 0.003582854 -0.002113126 4 1 -0.000861221 -0.002347373 0.002116678 5 1 -0.000000365 -0.000000209 -0.000000892 6 1 -0.000001045 0.000001735 -0.000000404 7 1 0.000001073 0.000000184 -0.000000734 8 1 0.000000918 -0.000001631 0.000000115 ------------------------------------------------------------------- Cartesian Forces: Max 0.003582860 RMS 0.001548860 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002589861 RMS 0.000762520 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 544 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.13D-06 DEPred=-3.14D-06 R= 9.97D-01 TightC=F SS= 1.41D+00 RLast= 2.18D-02 DXNew= 5.0454D-01 6.5412D-02 Trust test= 9.97D-01 RLast= 2.18D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01280 0.05233 0.05344 0.05431 0.15949 Eigenvalues --- 0.16000 0.16000 0.16000 0.16138 0.16717 Eigenvalues --- 0.28268 0.34625 0.34636 0.34636 0.34636 Eigenvalues --- 0.34643 0.356031000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.27971546D-02 Quartic linear search produced a step of -0.00028. Iteration 1 RMS(Cart)= 0.00001580 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06409 0.00000 -0.00000 0.00000 0.00000 2.06409 R2 2.89969 0.00000 0.00000 0.00000 0.00000 2.89969 R3 2.06246 -0.00000 -0.00000 -0.00000 -0.00000 2.06246 R4 2.06540 0.00000 -0.00000 0.00000 0.00000 2.06540 R5 2.06409 0.00000 -0.00000 0.00000 0.00000 2.06409 R6 2.06246 -0.00000 -0.00000 -0.00000 -0.00000 2.06246 R7 2.06539 0.00000 -0.00000 0.00000 0.00000 2.06539 A1 1.94829 -0.00001 0.00000 0.00003 0.00003 1.94832 A2 1.89220 -0.00084 -0.00000 -0.00000 -0.00000 1.89220 A3 1.85360 0.00088 0.00000 -0.00001 -0.00001 1.85359 A4 1.95414 -0.00046 -0.00000 -0.00000 -0.00000 1.95413 A5 1.93742 0.00047 0.00000 -0.00000 -0.00000 1.93742 A6 1.87372 0.00000 -0.00000 -0.00002 -0.00002 1.87370 A7 1.94828 -0.00001 0.00000 0.00003 0.00003 1.94831 A8 1.95414 -0.00046 -0.00000 -0.00000 -0.00000 1.95414 A9 1.93741 0.00047 0.00000 -0.00000 -0.00000 1.93741 A10 1.89220 -0.00084 -0.00000 -0.00000 -0.00000 1.89220 A11 1.85360 0.00088 0.00000 -0.00001 -0.00001 1.85359 A12 1.87373 0.00000 -0.00000 -0.00002 -0.00002 1.87371 D1 -1.54462 0.00259 -0.00000 0.00000 0.00000 -1.54462 D2 0.58045 0.00116 -0.00000 0.00002 0.00002 0.58047 D3 2.67417 0.00118 -0.00000 -0.00001 -0.00001 2.67416 D4 0.58045 0.00116 -0.00000 0.00002 0.00002 0.58047 D5 2.70552 -0.00026 -0.00000 0.00004 0.00003 2.70555 D6 -1.48394 -0.00025 -0.00000 0.00001 0.00000 -1.48394 D7 2.67417 0.00118 -0.00000 -0.00001 -0.00001 2.67416 D8 -1.48395 -0.00025 -0.00000 0.00001 0.00000 -1.48394 D9 0.60978 -0.00023 -0.00000 -0.00002 -0.00003 0.60975 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000047 0.001800 YES RMS Displacement 0.000016 0.001200 YES Predicted change in Energy=-7.780717D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0923 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5344 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0914 -DE/DX = 0.0 ! ! R4 R(2,6) 1.093 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0923 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0914 -DE/DX = 0.0 ! ! R7 R(3,8) 1.093 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.6285 -DE/DX = 0.0 ! ! A2 A(1,2,5) 108.4152 -DE/DX = -0.0008 ! ! A3 A(1,2,6) 106.2032 -DE/DX = 0.0009 ! ! A4 A(3,2,5) 111.9637 -DE/DX = -0.0005 ! ! A5 A(3,2,6) 111.0059 -DE/DX = 0.0005 ! ! A6 A(5,2,6) 107.3564 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.6282 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.9638 -DE/DX = -0.0005 ! ! A9 A(2,3,8) 111.0055 -DE/DX = 0.0005 ! ! A10 A(4,3,7) 108.4151 -DE/DX = -0.0008 ! ! A11 A(4,3,8) 106.2034 -DE/DX = 0.0009 ! ! A12 A(7,3,8) 107.3568 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -88.5002 -DE/DX = 0.0026 ! ! D2 D(1,2,3,7) 33.2573 -DE/DX = 0.0012 ! ! D3 D(1,2,3,8) 153.2189 -DE/DX = 0.0012 ! ! D4 D(5,2,3,4) 33.2575 -DE/DX = 0.0012 ! ! D5 D(5,2,3,7) 155.0149 -DE/DX = -0.0003 ! ! D6 D(5,2,3,8) -85.0235 -DE/DX = -0.0002 ! ! D7 D(6,2,3,4) 153.2187 -DE/DX = 0.0012 ! ! D8 D(6,2,3,7) -85.0238 -DE/DX = -0.0002 ! ! D9 D(6,2,3,8) 34.9378 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00077058 RMS(Int)= 0.00126504 Iteration 2 RMS(Cart)= 0.00000130 RMS(Int)= 0.00126504 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126504 Iteration 1 RMS(Cart)= 0.00045281 RMS(Int)= 0.00074368 Iteration 2 RMS(Cart)= 0.00026619 RMS(Int)= 0.00082888 Iteration 3 RMS(Cart)= 0.00015651 RMS(Int)= 0.00094389 Iteration 4 RMS(Cart)= 0.00009202 RMS(Int)= 0.00102668 Iteration 5 RMS(Cart)= 0.00005411 RMS(Int)= 0.00107934 Iteration 6 RMS(Cart)= 0.00003182 RMS(Int)= 0.00111147 Iteration 7 RMS(Cart)= 0.00001871 RMS(Int)= 0.00113072 Iteration 8 RMS(Cart)= 0.00001100 RMS(Int)= 0.00114216 Iteration 9 RMS(Cart)= 0.00000647 RMS(Int)= 0.00114893 Iteration 10 RMS(Cart)= 0.00000380 RMS(Int)= 0.00115293 Iteration 11 RMS(Cart)= 0.00000224 RMS(Int)= 0.00115528 Iteration 12 RMS(Cart)= 0.00000132 RMS(Int)= 0.00115666 Iteration 13 RMS(Cart)= 0.00000077 RMS(Int)= 0.00115748 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.647181 -0.698286 1.625585 2 6 0 0.001692 0.004614 1.098378 3 6 0 1.426498 -0.004615 1.667922 4 1 0 1.533157 0.698287 2.497142 5 1 0 -0.451834 0.995800 1.153480 6 1 0 -0.004207 -0.298723 0.048371 7 1 0 1.717075 -0.995799 2.020470 8 1 0 2.154560 0.298724 0.911304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092269 0.000000 3 C 2.187034 1.534450 0.000000 4 H 2.732014 2.187031 1.092270 0.000000 5 H 1.769455 1.091408 2.189432 2.415394 0.000000 6 H 1.749477 1.092960 2.180908 3.058430 1.759950 7 H 2.415400 2.189433 1.091408 1.769454 3.069577 8 H 3.058428 2.180903 1.092959 1.749478 2.708847 6 7 8 6 H 0.000000 7 H 2.708856 0.000000 8 H 2.400390 1.759953 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.9704716 19.8514326 19.7878475 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1386118298 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.74D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000400 -0.000804 -0.001000 Rot= 1.000000 0.000067 -0.000000 -0.000168 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8565628084 A.U. after 6 cycles NFock= 6 Conv=0.29D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000717284 0.002113224 0.001915297 2 6 0.000741425 -0.003041816 -0.001858203 3 6 0.000743824 0.003041815 -0.001857406 4 1 -0.000800380 -0.002113294 0.001881844 5 1 -0.000000770 0.000099307 -0.000161750 6 1 0.000002205 -0.000135674 0.000115416 7 1 0.000112256 -0.000099338 -0.000116986 8 1 -0.000081276 0.000135775 0.000081787 ------------------------------------------------------------------- Cartesian Forces: Max 0.003041816 RMS 0.001353134 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002283322 RMS 0.000675562 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 545 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01280 0.05250 0.05344 0.05415 0.15952 Eigenvalues --- 0.16000 0.16000 0.16000 0.16137 0.16717 Eigenvalues --- 0.28268 0.34625 0.34636 0.34636 0.34636 Eigenvalues --- 0.34643 0.356031000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.22249202D-06 EMin= 1.27999367D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00313804 RMS(Int)= 0.00000792 Iteration 2 RMS(Cart)= 0.00000760 RMS(Int)= 0.00000166 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000166 Iteration 1 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000072 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06409 -0.00001 0.00000 0.00003 0.00003 2.06412 R2 2.89969 -0.00003 0.00000 -0.00033 -0.00033 2.89936 R3 2.06246 0.00008 0.00000 0.00003 0.00003 2.06250 R4 2.06540 -0.00007 0.00000 0.00002 0.00002 2.06542 R5 2.06409 -0.00001 0.00000 0.00003 0.00003 2.06412 R6 2.06246 0.00008 0.00000 0.00003 0.00003 2.06250 R7 2.06539 -0.00007 0.00000 0.00002 0.00002 2.06542 A1 1.94829 -0.00006 0.00000 -0.00008 -0.00009 1.94820 A2 1.88936 -0.00072 0.00000 0.00286 0.00286 1.89222 A3 1.85656 0.00078 0.00000 -0.00277 -0.00278 1.85379 A4 1.95258 -0.00033 0.00000 0.00142 0.00142 1.95400 A5 1.93899 0.00036 0.00000 -0.00162 -0.00162 1.93736 A6 1.87372 -0.00000 0.00000 0.00010 0.00010 1.87382 A7 1.94828 -0.00006 0.00000 -0.00008 -0.00009 1.94819 A8 1.95258 -0.00033 0.00000 0.00142 0.00142 1.95400 A9 1.93898 0.00036 0.00000 -0.00162 -0.00163 1.93735 A10 1.88936 -0.00072 0.00000 0.00287 0.00286 1.89222 A11 1.85657 0.00078 0.00000 -0.00277 -0.00278 1.85379 A12 1.87372 -0.00000 0.00000 0.00010 0.00010 1.87382 D1 -1.53589 0.00228 0.00000 0.00000 0.00000 -1.53589 D2 0.58439 0.00108 0.00000 0.00465 0.00465 0.58904 D3 2.67813 0.00110 0.00000 0.00462 0.00462 2.68275 D4 0.58439 0.00108 0.00000 0.00465 0.00465 0.58904 D5 2.70468 -0.00012 0.00000 0.00930 0.00930 2.71398 D6 -1.48477 -0.00010 0.00000 0.00927 0.00927 -1.47550 D7 2.67813 0.00110 0.00000 0.00462 0.00462 2.68275 D8 -1.48477 -0.00010 0.00000 0.00927 0.00927 -1.47550 D9 0.60897 -0.00008 0.00000 0.00925 0.00924 0.61821 Item Value Threshold Converged? Maximum Force 0.000130 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.006756 0.001800 NO RMS Displacement 0.003138 0.001200 NO Predicted change in Energy=-3.124026D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.648114 -0.697016 1.626295 2 6 0 0.001420 0.005465 1.099314 3 6 0 1.426051 -0.005466 1.668788 4 1 0 1.533343 0.697017 2.498299 5 1 0 -0.450672 0.997565 1.149905 6 1 0 -0.003587 -0.302136 0.050531 7 1 0 1.718699 -0.997565 2.017080 8 1 0 2.152622 0.302137 0.912441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092283 0.000000 3 C 2.186826 1.534273 0.000000 4 H 2.731754 2.186823 1.092283 0.000000 5 H 1.771310 1.091426 2.190297 2.417605 0.000000 6 H 1.747678 1.092973 2.179594 3.058109 1.760037 7 H 2.417611 2.190299 1.091426 1.771309 3.072248 8 H 3.058107 2.179589 1.092971 1.747679 2.705023 6 7 8 6 H 0.000000 7 H 2.705033 0.000000 8 H 2.399432 1.760040 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.9637700 19.8615515 19.7863236 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1408093906 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.74D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000378 0.000790 0.000946 Rot= 1.000000 -0.000066 0.000000 0.000165 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8565659243 A.U. after 6 cycles NFock= 6 Conv=0.40D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000827269 0.002346018 0.002107748 2 6 0.000819979 -0.003580726 -0.002109399 3 6 0.000860078 0.003580718 -0.002093543 4 1 -0.000853358 -0.002346084 0.002097087 5 1 -0.000000365 -0.000000216 -0.000000890 6 1 -0.000001044 0.000001720 -0.000000397 7 1 0.000001067 0.000000193 -0.000000724 8 1 0.000000913 -0.000001624 0.000000118 ------------------------------------------------------------------- Cartesian Forces: Max 0.003580726 RMS 0.001543111 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002577469 RMS 0.000758897 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 545 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.12D-06 DEPred=-3.12D-06 R= 9.97D-01 TightC=F SS= 1.41D+00 RLast= 2.17D-02 DXNew= 5.0454D-01 6.5130D-02 Trust test= 9.97D-01 RLast= 2.17D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01284 0.05234 0.05345 0.05432 0.15949 Eigenvalues --- 0.16000 0.16000 0.16000 0.16138 0.16718 Eigenvalues --- 0.28269 0.34625 0.34636 0.34636 0.34636 Eigenvalues --- 0.34643 0.356031000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.28350364D-02 Quartic linear search produced a step of -0.00026. Iteration 1 RMS(Cart)= 0.00001570 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06412 0.00000 -0.00000 0.00000 0.00000 2.06412 R2 2.89936 0.00000 0.00000 0.00000 0.00000 2.89936 R3 2.06250 -0.00000 -0.00000 -0.00000 -0.00000 2.06250 R4 2.06542 -0.00000 -0.00000 0.00000 -0.00000 2.06542 R5 2.06412 0.00000 -0.00000 0.00000 0.00000 2.06412 R6 2.06250 -0.00000 -0.00000 -0.00000 -0.00000 2.06250 R7 2.06542 -0.00000 -0.00000 0.00000 0.00000 2.06542 A1 1.94820 -0.00001 0.00000 0.00003 0.00003 1.94823 A2 1.89222 -0.00084 -0.00000 -0.00000 -0.00000 1.89222 A3 1.85379 0.00088 0.00000 -0.00001 -0.00001 1.85378 A4 1.95400 -0.00046 -0.00000 -0.00000 -0.00000 1.95400 A5 1.93736 0.00046 0.00000 -0.00000 -0.00000 1.93736 A6 1.87382 0.00000 -0.00000 -0.00002 -0.00002 1.87379 A7 1.94819 -0.00001 0.00000 0.00003 0.00003 1.94823 A8 1.95400 -0.00046 -0.00000 -0.00000 -0.00000 1.95400 A9 1.93735 0.00046 0.00000 -0.00000 -0.00000 1.93735 A10 1.89222 -0.00084 -0.00000 -0.00000 -0.00000 1.89222 A11 1.85379 0.00088 0.00000 -0.00001 -0.00001 1.85378 A12 1.87382 0.00000 -0.00000 -0.00002 -0.00002 1.87380 D1 -1.53589 0.00258 -0.00000 0.00000 0.00000 -1.53589 D2 0.58904 0.00116 -0.00000 0.00002 0.00002 0.58906 D3 2.68275 0.00117 -0.00000 -0.00001 -0.00001 2.68274 D4 0.58904 0.00116 -0.00000 0.00002 0.00002 0.58906 D5 2.71398 -0.00026 -0.00000 0.00004 0.00003 2.71401 D6 -1.47550 -0.00025 -0.00000 0.00001 0.00000 -1.47549 D7 2.68275 0.00117 -0.00000 -0.00001 -0.00001 2.68274 D8 -1.47550 -0.00025 -0.00000 0.00001 0.00000 -1.47550 D9 0.61821 -0.00023 -0.00000 -0.00002 -0.00003 0.61819 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000046 0.001800 YES RMS Displacement 0.000016 0.001200 YES Predicted change in Energy=-7.744916D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0923 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5343 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0914 -DE/DX = 0.0 ! ! R4 R(2,6) 1.093 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0923 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0914 -DE/DX = 0.0 ! ! R7 R(3,8) 1.093 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.6236 -DE/DX = 0.0 ! ! A2 A(1,2,5) 108.4163 -DE/DX = -0.0008 ! ! A3 A(1,2,6) 106.2142 -DE/DX = 0.0009 ! ! A4 A(3,2,5) 111.9558 -DE/DX = -0.0005 ! ! A5 A(3,2,6) 111.0026 -DE/DX = 0.0005 ! ! A6 A(5,2,6) 107.3618 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.6233 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.956 -DE/DX = -0.0005 ! ! A9 A(2,3,8) 111.0023 -DE/DX = 0.0005 ! ! A10 A(4,3,7) 108.4163 -DE/DX = -0.0008 ! ! A11 A(4,3,8) 106.2143 -DE/DX = 0.0009 ! ! A12 A(7,3,8) 107.3621 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -88.0002 -DE/DX = 0.0026 ! ! D2 D(1,2,3,7) 33.7496 -DE/DX = 0.0012 ! ! D3 D(1,2,3,8) 153.7104 -DE/DX = 0.0012 ! ! D4 D(5,2,3,4) 33.7498 -DE/DX = 0.0012 ! ! D5 D(5,2,3,7) 155.4995 -DE/DX = -0.0003 ! ! D6 D(5,2,3,8) -84.5396 -DE/DX = -0.0002 ! ! D7 D(6,2,3,4) 153.7103 -DE/DX = 0.0012 ! ! D8 D(6,2,3,7) -84.54 -DE/DX = -0.0002 ! ! D9 D(6,2,3,8) 35.4209 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00076981 RMS(Int)= 0.00126507 Iteration 2 RMS(Cart)= 0.00000130 RMS(Int)= 0.00126507 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126507 Iteration 1 RMS(Cart)= 0.00045238 RMS(Int)= 0.00074373 Iteration 2 RMS(Cart)= 0.00026595 RMS(Int)= 0.00082893 Iteration 3 RMS(Cart)= 0.00015637 RMS(Int)= 0.00094396 Iteration 4 RMS(Cart)= 0.00009195 RMS(Int)= 0.00102677 Iteration 5 RMS(Cart)= 0.00005407 RMS(Int)= 0.00107943 Iteration 6 RMS(Cart)= 0.00003179 RMS(Int)= 0.00111157 Iteration 7 RMS(Cart)= 0.00001870 RMS(Int)= 0.00113083 Iteration 8 RMS(Cart)= 0.00001099 RMS(Int)= 0.00114227 Iteration 9 RMS(Cart)= 0.00000646 RMS(Int)= 0.00114904 Iteration 10 RMS(Cart)= 0.00000380 RMS(Int)= 0.00115304 Iteration 11 RMS(Cart)= 0.00000224 RMS(Int)= 0.00115539 Iteration 12 RMS(Cart)= 0.00000131 RMS(Int)= 0.00115678 Iteration 13 RMS(Cart)= 0.00000077 RMS(Int)= 0.00115760 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.648123 -0.695155 1.628498 2 6 0 0.001793 0.004595 1.098364 3 6 0 1.426435 -0.004596 1.667842 4 1 0 1.531831 0.695156 2.499902 5 1 0 -0.450080 0.996760 1.149638 6 1 0 -0.004542 -0.302861 0.049545 7 1 0 1.718454 -0.996759 2.016478 8 1 0 2.153994 0.302863 0.912385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092284 0.000000 3 C 2.186827 1.534273 0.000000 4 H 2.728463 2.186824 1.092284 0.000000 5 H 1.769493 1.091426 2.189191 2.417054 0.000000 6 H 1.749624 1.092973 2.180721 3.059531 1.760034 7 H 2.417060 2.189193 1.091426 1.769493 3.070516 8 H 3.059529 2.180715 1.092971 1.749625 2.705362 6 7 8 6 H 0.000000 7 H 2.705371 0.000000 8 H 2.402222 1.760037 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.9622569 19.8554927 19.7922489 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1406618561 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.74D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000398 -0.000807 -0.000995 Rot= 1.000000 0.000067 -0.000000 -0.000169 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8566172622 A.U. after 6 cycles NFock= 6 Conv=0.29D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000709768 0.002110745 0.001896625 2 6 0.000734138 -0.003037334 -0.001839994 3 6 0.000736554 0.003037335 -0.001839190 4 1 -0.000792952 -0.002110810 0.001863130 5 1 -0.000000930 0.000098683 -0.000161946 6 1 0.000001995 -0.000135035 0.000116019 7 1 0.000112502 -0.000098712 -0.000117011 8 1 -0.000081538 0.000135128 0.000082367 ------------------------------------------------------------------- Cartesian Forces: Max 0.003037335 RMS 0.001347029 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002270820 RMS 0.000671922 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 546 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01284 0.05251 0.05345 0.05416 0.15953 Eigenvalues --- 0.16000 0.16000 0.16000 0.16137 0.16718 Eigenvalues --- 0.28269 0.34625 0.34636 0.34636 0.34636 Eigenvalues --- 0.34643 0.356031000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.18970679D-06 EMin= 1.28378583D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00312368 RMS(Int)= 0.00000784 Iteration 2 RMS(Cart)= 0.00000753 RMS(Int)= 0.00000164 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000164 Iteration 1 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000072 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06412 -0.00001 0.00000 0.00003 0.00003 2.06414 R2 2.89936 -0.00003 0.00000 -0.00033 -0.00033 2.89902 R3 2.06250 0.00008 0.00000 0.00003 0.00003 2.06253 R4 2.06542 -0.00007 0.00000 0.00002 0.00002 2.06544 R5 2.06412 -0.00001 0.00000 0.00003 0.00003 2.06414 R6 2.06250 0.00008 0.00000 0.00003 0.00003 2.06253 R7 2.06542 -0.00007 0.00000 0.00002 0.00002 2.06544 A1 1.94820 -0.00006 0.00000 -0.00008 -0.00009 1.94811 A2 1.88938 -0.00071 0.00000 0.00285 0.00285 1.89223 A3 1.85676 0.00077 0.00000 -0.00276 -0.00277 1.85399 A4 1.95244 -0.00033 0.00000 0.00142 0.00142 1.95386 A5 1.93893 0.00036 0.00000 -0.00162 -0.00162 1.93731 A6 1.87381 -0.00001 0.00000 0.00010 0.00010 1.87391 A7 1.94819 -0.00006 0.00000 -0.00008 -0.00009 1.94811 A8 1.95244 -0.00033 0.00000 0.00142 0.00142 1.95386 A9 1.93892 0.00036 0.00000 -0.00162 -0.00162 1.93730 A10 1.88938 -0.00071 0.00000 0.00285 0.00285 1.89223 A11 1.85676 0.00077 0.00000 -0.00276 -0.00276 1.85399 A12 1.87382 -0.00001 0.00000 0.00010 0.00010 1.87392 D1 -1.52717 0.00227 0.00000 0.00000 0.00000 -1.52717 D2 0.59298 0.00108 0.00000 0.00463 0.00463 0.59761 D3 2.68671 0.00110 0.00000 0.00460 0.00460 2.69131 D4 0.59298 0.00108 0.00000 0.00463 0.00463 0.59762 D5 2.71313 -0.00011 0.00000 0.00926 0.00926 2.72239 D6 -1.47632 -0.00009 0.00000 0.00923 0.00923 -1.46709 D7 2.68671 0.00110 0.00000 0.00460 0.00460 2.69131 D8 -1.47633 -0.00009 0.00000 0.00923 0.00923 -1.46710 D9 0.61740 -0.00008 0.00000 0.00921 0.00921 0.62660 Item Value Threshold Converged? Maximum Force 0.000130 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.006736 0.001800 NO RMS Displacement 0.003124 0.001200 NO Predicted change in Energy=-3.107572D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.649050 -0.693886 1.629201 2 6 0 0.001523 0.005446 1.099291 3 6 0 1.425992 -0.005447 1.668700 4 1 0 1.532018 0.693886 2.501050 5 1 0 -0.448918 0.998503 1.146073 6 1 0 -0.003936 -0.306250 0.051708 7 1 0 1.720069 -0.998503 2.013095 8 1 0 2.152064 0.306252 0.913534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092298 0.000000 3 C 2.186620 1.534098 0.000000 4 H 2.728202 2.186616 1.092298 0.000000 5 H 1.771340 1.091444 2.190055 2.419268 0.000000 6 H 1.747833 1.092984 2.179412 3.059200 1.760121 7 H 2.419275 2.190057 1.091444 1.771340 3.073152 8 H 3.059198 2.179407 1.092983 1.747834 2.701554 6 7 8 6 H 0.000000 7 H 2.701563 0.000000 8 H 2.401299 1.760124 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.9556003 19.8655536 19.7907191 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1428426777 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.74D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000374 0.000790 0.000937 Rot= 1.000000 -0.000066 -0.000000 0.000165 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8566203618 A.U. after 6 cycles NFock= 6 Conv=0.40D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000818957 0.002343062 0.002086820 2 6 0.000811669 -0.003576035 -0.002088483 3 6 0.000851679 0.003576026 -0.002072660 4 1 -0.000844953 -0.002343123 0.002076193 5 1 -0.000000366 -0.000000222 -0.000000887 6 1 -0.000001041 0.000001705 -0.000000390 7 1 0.000001061 0.000000202 -0.000000714 8 1 0.000000907 -0.000001615 0.000000122 ------------------------------------------------------------------- Cartesian Forces: Max 0.003576035 RMS 0.001536338 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002563400 RMS 0.000754779 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 546 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.10D-06 DEPred=-3.11D-06 R= 9.97D-01 TightC=F SS= 1.41D+00 RLast= 2.16D-02 DXNew= 5.0454D-01 6.4851D-02 Trust test= 9.97D-01 RLast= 2.16D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01287 0.05236 0.05346 0.05432 0.15949 Eigenvalues --- 0.16000 0.16000 0.16000 0.16138 0.16719 Eigenvalues --- 0.28269 0.34625 0.34636 0.34636 0.34636 Eigenvalues --- 0.34643 0.356031000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.28727550D-02 Quartic linear search produced a step of -0.00024. Iteration 1 RMS(Cart)= 0.00001560 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06414 0.00000 -0.00000 0.00000 -0.00000 2.06414 R2 2.89902 0.00000 0.00000 0.00000 0.00000 2.89903 R3 2.06253 -0.00000 -0.00000 -0.00000 -0.00000 2.06253 R4 2.06544 -0.00000 -0.00000 -0.00000 -0.00000 2.06544 R5 2.06414 0.00000 -0.00000 0.00000 -0.00000 2.06414 R6 2.06253 -0.00000 -0.00000 -0.00000 -0.00000 2.06253 R7 2.06544 -0.00000 -0.00000 -0.00000 -0.00000 2.06544 A1 1.94811 -0.00001 0.00000 0.00003 0.00003 1.94814 A2 1.89223 -0.00083 -0.00000 -0.00000 -0.00000 1.89223 A3 1.85399 0.00087 0.00000 -0.00001 -0.00001 1.85399 A4 1.95386 -0.00046 -0.00000 -0.00000 -0.00000 1.95385 A5 1.93731 0.00046 0.00000 -0.00000 -0.00000 1.93731 A6 1.87391 0.00000 -0.00000 -0.00002 -0.00002 1.87389 A7 1.94811 -0.00001 0.00000 0.00003 0.00003 1.94814 A8 1.95386 -0.00046 -0.00000 -0.00000 -0.00000 1.95386 A9 1.93730 0.00046 0.00000 -0.00000 -0.00000 1.93730 A10 1.89223 -0.00083 -0.00000 -0.00000 -0.00000 1.89222 A11 1.85399 0.00087 0.00000 -0.00001 -0.00001 1.85399 A12 1.87392 0.00000 -0.00000 -0.00002 -0.00002 1.87389 D1 -1.52717 0.00256 -0.00000 0.00000 0.00000 -1.52716 D2 0.59761 0.00115 -0.00000 0.00002 0.00002 0.59763 D3 2.69131 0.00117 -0.00000 -0.00001 -0.00001 2.69130 D4 0.59762 0.00115 -0.00000 0.00002 0.00002 0.59763 D5 2.72239 -0.00026 -0.00000 0.00004 0.00003 2.72243 D6 -1.46709 -0.00024 -0.00000 0.00001 0.00000 -1.46709 D7 2.69131 0.00117 -0.00000 -0.00001 -0.00001 2.69130 D8 -1.46710 -0.00024 -0.00000 0.00001 0.00000 -1.46709 D9 0.62660 -0.00023 -0.00000 -0.00002 -0.00003 0.62658 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000046 0.001800 YES RMS Displacement 0.000016 0.001200 YES Predicted change in Energy=-7.704181D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0923 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5341 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0914 -DE/DX = 0.0 ! ! R4 R(2,6) 1.093 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0923 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0914 -DE/DX = 0.0 ! ! R7 R(3,8) 1.093 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.6186 -DE/DX = 0.0 ! ! A2 A(1,2,5) 108.4167 -DE/DX = -0.0008 ! ! A3 A(1,2,6) 106.2258 -DE/DX = 0.0009 ! ! A4 A(3,2,5) 111.9478 -DE/DX = -0.0005 ! ! A5 A(3,2,6) 110.9997 -DE/DX = 0.0005 ! ! A6 A(5,2,6) 107.3671 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.6183 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.9479 -DE/DX = -0.0005 ! ! A9 A(2,3,8) 110.9994 -DE/DX = 0.0005 ! ! A10 A(4,3,7) 108.4167 -DE/DX = -0.0008 ! ! A11 A(4,3,8) 106.226 -DE/DX = 0.0009 ! ! A12 A(7,3,8) 107.3675 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -87.5002 -DE/DX = 0.0026 ! ! D2 D(1,2,3,7) 34.2407 -DE/DX = 0.0012 ! ! D3 D(1,2,3,8) 154.2009 -DE/DX = 0.0012 ! ! D4 D(5,2,3,4) 34.2409 -DE/DX = 0.0012 ! ! D5 D(5,2,3,7) 155.9817 -DE/DX = -0.0003 ! ! D6 D(5,2,3,8) -84.0581 -DE/DX = -0.0002 ! ! D7 D(6,2,3,4) 154.2007 -DE/DX = 0.0012 ! ! D8 D(6,2,3,7) -84.0584 -DE/DX = -0.0002 ! ! D9 D(6,2,3,8) 35.9018 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00076904 RMS(Int)= 0.00126510 Iteration 2 RMS(Cart)= 0.00000131 RMS(Int)= 0.00126510 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126510 Iteration 1 RMS(Cart)= 0.00045194 RMS(Int)= 0.00074378 Iteration 2 RMS(Cart)= 0.00026571 RMS(Int)= 0.00082899 Iteration 3 RMS(Cart)= 0.00015623 RMS(Int)= 0.00094403 Iteration 4 RMS(Cart)= 0.00009187 RMS(Int)= 0.00102685 Iteration 5 RMS(Cart)= 0.00005402 RMS(Int)= 0.00107953 Iteration 6 RMS(Cart)= 0.00003177 RMS(Int)= 0.00111167 Iteration 7 RMS(Cart)= 0.00001868 RMS(Int)= 0.00113094 Iteration 8 RMS(Cart)= 0.00001099 RMS(Int)= 0.00114239 Iteration 9 RMS(Cart)= 0.00000646 RMS(Int)= 0.00114916 Iteration 10 RMS(Cart)= 0.00000380 RMS(Int)= 0.00115316 Iteration 11 RMS(Cart)= 0.00000223 RMS(Int)= 0.00115551 Iteration 12 RMS(Cart)= 0.00000131 RMS(Int)= 0.00115690 Iteration 13 RMS(Cart)= 0.00000077 RMS(Int)= 0.00115771 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.649056 -0.692016 1.631396 2 6 0 0.001895 0.004572 1.098345 3 6 0 1.426375 -0.004574 1.667758 4 1 0 1.530509 0.692017 2.502644 5 1 0 -0.448332 0.997695 1.145806 6 1 0 -0.004886 -0.306979 0.050726 7 1 0 1.719828 -0.997694 2.012497 8 1 0 2.153429 0.306981 0.913478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092298 0.000000 3 C 2.186621 1.534099 0.000000 4 H 2.724908 2.186618 1.092299 0.000000 5 H 1.769523 1.091443 2.188950 2.418731 0.000000 6 H 1.749779 1.092985 2.180539 3.060610 1.760119 7 H 2.418737 2.188952 1.091443 1.769523 3.071425 8 H 3.060608 2.180533 1.092983 1.749780 2.701892 6 7 8 6 H 0.000000 7 H 2.701902 0.000000 8 H 2.404082 1.760122 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.9540969 19.8594931 19.7966448 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1426954644 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.74D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000396 -0.000810 -0.000991 Rot= 1.000000 0.000068 -0.000000 -0.000169 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8566714040 A.U. after 6 cycles NFock= 6 Conv=0.29D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000701757 0.002106595 0.001876639 2 6 0.000726344 -0.003030320 -0.001820470 3 6 0.000728744 0.003030321 -0.001819672 4 1 -0.000784980 -0.002106656 0.001843125 5 1 -0.000001090 0.000098062 -0.000162143 6 1 0.000001786 -0.000134394 0.000116613 7 1 0.000112749 -0.000098089 -0.000117036 8 1 -0.000081796 0.000134482 0.000082943 ------------------------------------------------------------------- Cartesian Forces: Max 0.003030321 RMS 0.001339903 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002256643 RMS 0.000667790 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 547 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01288 0.05253 0.05346 0.05416 0.15953 Eigenvalues --- 0.16000 0.16000 0.16000 0.16137 0.16719 Eigenvalues --- 0.28269 0.34625 0.34636 0.34636 0.34636 Eigenvalues --- 0.34643 0.356031000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.15734078D-06 EMin= 1.28756156D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00310947 RMS(Int)= 0.00000777 Iteration 2 RMS(Cart)= 0.00000747 RMS(Int)= 0.00000163 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000163 Iteration 1 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000072 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06414 -0.00001 0.00000 0.00003 0.00003 2.06417 R2 2.89903 -0.00003 0.00000 -0.00033 -0.00033 2.89870 R3 2.06253 0.00008 0.00000 0.00003 0.00003 2.06256 R4 2.06544 -0.00007 0.00000 0.00002 0.00002 2.06546 R5 2.06415 -0.00001 0.00000 0.00003 0.00003 2.06417 R6 2.06253 0.00008 0.00000 0.00004 0.00004 2.06256 R7 2.06544 -0.00007 0.00000 0.00002 0.00002 2.06546 A1 1.94811 -0.00006 0.00000 -0.00009 -0.00009 1.94802 A2 1.88939 -0.00071 0.00000 0.00284 0.00284 1.89222 A3 1.85696 0.00077 0.00000 -0.00275 -0.00275 1.85421 A4 1.95230 -0.00032 0.00000 0.00142 0.00141 1.95371 A5 1.93888 0.00036 0.00000 -0.00161 -0.00161 1.93727 A6 1.87391 -0.00001 0.00000 0.00010 0.00010 1.87400 A7 1.94811 -0.00006 0.00000 -0.00009 -0.00009 1.94802 A8 1.95230 -0.00032 0.00000 0.00142 0.00141 1.95371 A9 1.93887 0.00036 0.00000 -0.00161 -0.00161 1.93726 A10 1.88938 -0.00071 0.00000 0.00284 0.00284 1.89222 A11 1.85696 0.00077 0.00000 -0.00275 -0.00275 1.85421 A12 1.87391 -0.00001 0.00000 0.00010 0.00010 1.87401 D1 -1.51844 0.00226 0.00000 0.00000 0.00000 -1.51844 D2 0.60155 0.00107 0.00000 0.00461 0.00461 0.60616 D3 2.69527 0.00109 0.00000 0.00458 0.00458 2.69985 D4 0.60156 0.00107 0.00000 0.00461 0.00461 0.60617 D5 2.72155 -0.00011 0.00000 0.00922 0.00922 2.73077 D6 -1.46792 -0.00009 0.00000 0.00919 0.00919 -1.45872 D7 2.69527 0.00109 0.00000 0.00458 0.00458 2.69985 D8 -1.46792 -0.00009 0.00000 0.00919 0.00919 -1.45873 D9 0.62579 -0.00007 0.00000 0.00917 0.00917 0.63496 Item Value Threshold Converged? Maximum Force 0.000130 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.006716 0.001800 NO RMS Displacement 0.003109 0.001200 NO Predicted change in Energy=-3.091319D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.649976 -0.690746 1.632093 2 6 0 0.001627 0.005424 1.099264 3 6 0 1.425935 -0.005425 1.668608 4 1 0 1.530695 0.690747 2.503783 5 1 0 -0.447170 0.999417 1.142252 6 1 0 -0.004294 -0.310345 0.052892 7 1 0 1.721436 -0.999417 2.009121 8 1 0 2.151507 0.310347 0.914639 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092312 0.000000 3 C 2.186414 1.533924 0.000000 4 H 2.724646 2.186410 1.092312 0.000000 5 H 1.771363 1.091462 2.189813 2.420949 0.000000 6 H 1.747995 1.092996 2.179236 3.060268 1.760204 7 H 2.420956 2.189815 1.091462 1.771362 3.074028 8 H 3.060267 2.179231 1.092994 1.747996 2.698100 6 7 8 6 H 0.000000 7 H 2.698110 0.000000 8 H 2.403195 1.760208 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.9474892 19.8694934 19.7951066 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1448582639 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.74D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000371 0.000790 0.000929 Rot= 1.000000 -0.000066 -0.000000 0.000165 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8566744874 A.U. after 6 cycles NFock= 6 Conv=0.39D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000810153 0.002338432 0.002064607 2 6 0.000802879 -0.003568788 -0.002066279 3 6 0.000842741 0.003568779 -0.002050514 4 1 -0.000836020 -0.002338490 0.002054031 5 1 -0.000000366 -0.000000229 -0.000000884 6 1 -0.000001037 0.000001690 -0.000000384 7 1 0.000001054 0.000000211 -0.000000705 8 1 0.000000902 -0.000001605 0.000000127 ------------------------------------------------------------------- Cartesian Forces: Max 0.003568788 RMS 0.001528549 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002547675 RMS 0.000750174 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 547 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.08D-06 DEPred=-3.09D-06 R= 9.97D-01 TightC=F SS= 1.41D+00 RLast= 2.15D-02 DXNew= 5.0454D-01 6.4576D-02 Trust test= 9.97D-01 RLast= 2.15D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01291 0.05237 0.05348 0.05433 0.15950 Eigenvalues --- 0.16000 0.16000 0.16000 0.16139 0.16720 Eigenvalues --- 0.28270 0.34625 0.34636 0.34636 0.34636 Eigenvalues --- 0.34643 0.356021000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.29102885D-02 Quartic linear search produced a step of -0.00022. Iteration 1 RMS(Cart)= 0.00001548 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06417 -0.00000 -0.00000 -0.00000 -0.00000 2.06417 R2 2.89870 0.00000 0.00000 0.00000 0.00000 2.89870 R3 2.06256 -0.00000 -0.00000 -0.00000 -0.00000 2.06256 R4 2.06546 -0.00000 -0.00000 -0.00000 -0.00000 2.06546 R5 2.06417 -0.00000 -0.00000 -0.00000 -0.00000 2.06417 R6 2.06256 -0.00000 -0.00000 -0.00000 -0.00000 2.06256 R7 2.06546 -0.00000 -0.00000 -0.00000 -0.00000 2.06546 A1 1.94802 -0.00001 0.00000 0.00003 0.00003 1.94805 A2 1.89222 -0.00083 -0.00000 -0.00000 -0.00000 1.89222 A3 1.85421 0.00087 0.00000 -0.00001 -0.00001 1.85420 A4 1.95371 -0.00045 -0.00000 -0.00000 -0.00000 1.95371 A5 1.93727 0.00046 0.00000 -0.00000 -0.00000 1.93727 A6 1.87400 0.00000 -0.00000 -0.00002 -0.00002 1.87398 A7 1.94802 -0.00001 0.00000 0.00003 0.00003 1.94805 A8 1.95371 -0.00045 -0.00000 -0.00000 -0.00000 1.95371 A9 1.93726 0.00046 0.00000 -0.00000 -0.00000 1.93726 A10 1.89222 -0.00083 -0.00000 -0.00000 -0.00000 1.89222 A11 1.85421 0.00087 0.00000 -0.00001 -0.00001 1.85420 A12 1.87401 0.00000 -0.00000 -0.00002 -0.00002 1.87399 D1 -1.51844 0.00255 -0.00000 0.00000 0.00000 -1.51844 D2 0.60616 0.00115 -0.00000 0.00002 0.00002 0.60618 D3 2.69985 0.00116 -0.00000 -0.00001 -0.00001 2.69984 D4 0.60617 0.00115 -0.00000 0.00002 0.00002 0.60618 D5 2.73077 -0.00026 -0.00000 0.00004 0.00003 2.73080 D6 -1.45872 -0.00024 -0.00000 0.00001 0.00000 -1.45872 D7 2.69985 0.00116 -0.00000 -0.00001 -0.00001 2.69984 D8 -1.45873 -0.00024 -0.00000 0.00001 0.00000 -1.45873 D9 0.63496 -0.00023 -0.00000 -0.00002 -0.00002 0.63494 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000046 0.001800 YES RMS Displacement 0.000015 0.001200 YES Predicted change in Energy=-7.658574D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0923 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5339 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0915 -DE/DX = 0.0 ! ! R4 R(2,6) 1.093 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0923 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0915 -DE/DX = 0.0 ! ! R7 R(3,8) 1.093 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.6135 -DE/DX = 0.0 ! ! A2 A(1,2,5) 108.4164 -DE/DX = -0.0008 ! ! A3 A(1,2,6) 106.2382 -DE/DX = 0.0009 ! ! A4 A(3,2,5) 111.9395 -DE/DX = -0.0005 ! ! A5 A(3,2,6) 110.9972 -DE/DX = 0.0005 ! ! A6 A(5,2,6) 107.3724 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.6132 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.9396 -DE/DX = -0.0005 ! ! A9 A(2,3,8) 110.9969 -DE/DX = 0.0005 ! ! A10 A(4,3,7) 108.4163 -DE/DX = -0.0008 ! ! A11 A(4,3,8) 106.2384 -DE/DX = 0.0009 ! ! A12 A(7,3,8) 107.3728 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -87.0002 -DE/DX = 0.0025 ! ! D2 D(1,2,3,7) 34.7307 -DE/DX = 0.0011 ! ! D3 D(1,2,3,8) 154.6903 -DE/DX = 0.0012 ! ! D4 D(5,2,3,4) 34.7308 -DE/DX = 0.0011 ! ! D5 D(5,2,3,7) 156.4617 -DE/DX = -0.0003 ! ! D6 D(5,2,3,8) -83.5787 -DE/DX = -0.0002 ! ! D7 D(6,2,3,4) 154.6901 -DE/DX = 0.0012 ! ! D8 D(6,2,3,7) -83.5791 -DE/DX = -0.0002 ! ! D9 D(6,2,3,8) 36.3806 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00076827 RMS(Int)= 0.00126513 Iteration 2 RMS(Cart)= 0.00000131 RMS(Int)= 0.00126513 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126513 Iteration 1 RMS(Cart)= 0.00045151 RMS(Int)= 0.00074384 Iteration 2 RMS(Cart)= 0.00026547 RMS(Int)= 0.00082905 Iteration 3 RMS(Cart)= 0.00015610 RMS(Int)= 0.00094409 Iteration 4 RMS(Cart)= 0.00009180 RMS(Int)= 0.00102693 Iteration 5 RMS(Cart)= 0.00005398 RMS(Int)= 0.00107962 Iteration 6 RMS(Cart)= 0.00003175 RMS(Int)= 0.00111177 Iteration 7 RMS(Cart)= 0.00001867 RMS(Int)= 0.00113104 Iteration 8 RMS(Cart)= 0.00001098 RMS(Int)= 0.00114250 Iteration 9 RMS(Cart)= 0.00000646 RMS(Int)= 0.00114927 Iteration 10 RMS(Cart)= 0.00000380 RMS(Int)= 0.00115327 Iteration 11 RMS(Cart)= 0.00000223 RMS(Int)= 0.00115563 Iteration 12 RMS(Cart)= 0.00000131 RMS(Int)= 0.00115701 Iteration 13 RMS(Cart)= 0.00000077 RMS(Int)= 0.00115783 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.649979 -0.688869 1.634279 2 6 0 0.001997 0.004547 1.098322 3 6 0 1.426316 -0.004548 1.667671 4 1 0 1.529190 0.688869 2.505369 5 1 0 -0.446589 0.998605 1.141985 6 1 0 -0.005240 -0.311077 0.051915 7 1 0 1.721200 -0.998605 2.008527 8 1 0 2.152865 0.311079 0.914583 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092313 0.000000 3 C 2.186415 1.533925 0.000000 4 H 2.721349 2.186412 1.092313 0.000000 5 H 1.769545 1.091462 2.188707 2.420425 0.000000 6 H 1.749940 1.092996 2.180363 3.061667 1.760202 7 H 2.420432 2.188709 1.091462 1.769545 3.072305 8 H 3.061665 2.180357 1.092994 1.749941 2.698438 6 7 8 6 H 0.000000 7 H 2.698448 0.000000 8 H 2.405970 1.760205 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.9459965 19.8634316 19.8010323 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1447114708 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.74D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000394 -0.000813 -0.000986 Rot= 1.000000 0.000068 -0.000000 -0.000170 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8567251988 A.U. after 6 cycles NFock= 6 Conv=0.29D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000693264 0.002100773 0.001855376 2 6 0.000718056 -0.003020774 -0.001799667 3 6 0.000720409 0.003020775 -0.001798886 4 1 -0.000776478 -0.002100832 0.001821866 5 1 -0.000001250 0.000097444 -0.000162340 6 1 0.000001579 -0.000133752 0.000117199 7 1 0.000112995 -0.000097470 -0.000117062 8 1 -0.000082048 0.000133835 0.000083514 ------------------------------------------------------------------- Cartesian Forces: Max 0.003020775 RMS 0.001331767 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002240810 RMS 0.000663174 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 548 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01291 0.05255 0.05347 0.05417 0.15953 Eigenvalues --- 0.16000 0.16000 0.16000 0.16138 0.16720 Eigenvalues --- 0.28269 0.34625 0.34636 0.34636 0.34636 Eigenvalues --- 0.34643 0.356021000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.12540873D-06 EMin= 1.29131865D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00309543 RMS(Int)= 0.00000770 Iteration 2 RMS(Cart)= 0.00000740 RMS(Int)= 0.00000162 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000162 Iteration 1 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000072 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06417 -0.00001 0.00000 0.00003 0.00003 2.06420 R2 2.89870 -0.00003 0.00000 -0.00033 -0.00033 2.89837 R3 2.06256 0.00008 0.00000 0.00004 0.00004 2.06260 R4 2.06546 -0.00007 0.00000 0.00002 0.00002 2.06548 R5 2.06417 -0.00001 0.00000 0.00003 0.00003 2.06420 R6 2.06256 0.00008 0.00000 0.00004 0.00004 2.06260 R7 2.06546 -0.00007 0.00000 0.00002 0.00002 2.06548 A1 1.94802 -0.00006 0.00000 -0.00009 -0.00009 1.94793 A2 1.88938 -0.00070 0.00000 0.00283 0.00283 1.89220 A3 1.85718 0.00076 0.00000 -0.00274 -0.00274 1.85443 A4 1.95215 -0.00032 0.00000 0.00141 0.00141 1.95356 A5 1.93883 0.00035 0.00000 -0.00160 -0.00160 1.93723 A6 1.87400 -0.00001 0.00000 0.00009 0.00010 1.87409 A7 1.94802 -0.00006 0.00000 -0.00009 -0.00009 1.94793 A8 1.95216 -0.00032 0.00000 0.00141 0.00141 1.95357 A9 1.93883 0.00035 0.00000 -0.00160 -0.00160 1.93722 A10 1.88938 -0.00070 0.00000 0.00283 0.00283 1.89220 A11 1.85718 0.00076 0.00000 -0.00274 -0.00274 1.85444 A12 1.87400 -0.00001 0.00000 0.00009 0.00010 1.87410 D1 -1.50971 0.00224 0.00000 0.00000 0.00000 -1.50971 D2 0.61010 0.00106 0.00000 0.00459 0.00459 0.61470 D3 2.70381 0.00108 0.00000 0.00457 0.00457 2.70838 D4 0.61011 0.00106 0.00000 0.00459 0.00459 0.61470 D5 2.72993 -0.00011 0.00000 0.00918 0.00918 2.73911 D6 -1.45955 -0.00009 0.00000 0.00916 0.00916 -1.45040 D7 2.70381 0.00108 0.00000 0.00457 0.00457 2.70837 D8 -1.45956 -0.00009 0.00000 0.00916 0.00916 -1.45040 D9 0.63415 -0.00007 0.00000 0.00913 0.00913 0.64328 Item Value Threshold Converged? Maximum Force 0.000130 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.006697 0.001800 NO RMS Displacement 0.003095 0.001200 NO Predicted change in Energy=-3.075275D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.650893 -0.687598 1.634969 2 6 0 0.001732 0.005398 1.099233 3 6 0 1.425881 -0.005400 1.668514 4 1 0 1.529377 0.687599 2.506498 5 1 0 -0.445427 1.000306 1.138441 6 1 0 -0.004661 -0.314420 0.054083 7 1 0 1.722801 -1.000306 2.005159 8 1 0 2.150952 0.314422 0.915755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092326 0.000000 3 C 2.186209 1.533753 0.000000 4 H 2.721086 2.186205 1.092326 0.000000 5 H 1.771377 1.091481 2.189569 2.422647 0.000000 6 H 1.748164 1.093006 2.179066 3.061316 1.760287 7 H 2.422654 2.189571 1.091481 1.771377 3.074876 8 H 3.061315 2.179061 1.093004 1.748165 2.694663 6 7 8 6 H 0.000000 7 H 2.694673 0.000000 8 H 2.405117 1.760290 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.9394416 19.8733687 19.7994835 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1468550001 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.74D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000368 0.000790 0.000920 Rot= 1.000000 -0.000066 -0.000000 0.000165 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8567282663 A.U. after 6 cycles NFock= 6 Conv=0.39D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000800872 0.002332131 0.002041148 2 6 0.000793622 -0.003558989 -0.002042827 3 6 0.000833279 0.003558979 -0.002027140 4 1 -0.000826574 -0.002332186 0.002030640 5 1 -0.000000366 -0.000000236 -0.000000880 6 1 -0.000001032 0.000001674 -0.000000378 7 1 0.000001047 0.000000219 -0.000000695 8 1 0.000000895 -0.000001593 0.000000133 ------------------------------------------------------------------- Cartesian Forces: Max 0.003558989 RMS 0.001519755 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002530314 RMS 0.000745087 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 548 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.07D-06 DEPred=-3.08D-06 R= 9.97D-01 TightC=F SS= 1.41D+00 RLast= 2.14D-02 DXNew= 5.0454D-01 6.4304D-02 Trust test= 9.97D-01 RLast= 2.14D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01295 0.05239 0.05349 0.05433 0.15950 Eigenvalues --- 0.16000 0.16000 0.16000 0.16139 0.16721 Eigenvalues --- 0.28270 0.34625 0.34636 0.34636 0.34636 Eigenvalues --- 0.34643 0.356021000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.29476156D-02 Quartic linear search produced a step of -0.00019. Iteration 1 RMS(Cart)= 0.00001536 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06420 -0.00000 -0.00000 -0.00000 -0.00000 2.06420 R2 2.89837 0.00000 0.00000 0.00000 0.00000 2.89837 R3 2.06260 -0.00000 -0.00000 -0.00000 -0.00000 2.06260 R4 2.06548 -0.00000 -0.00000 -0.00000 -0.00000 2.06548 R5 2.06420 -0.00000 -0.00000 -0.00000 -0.00000 2.06420 R6 2.06260 -0.00000 -0.00000 -0.00000 -0.00000 2.06260 R7 2.06548 -0.00000 -0.00000 -0.00000 -0.00000 2.06548 A1 1.94793 -0.00001 0.00000 0.00003 0.00003 1.94796 A2 1.89220 -0.00082 -0.00000 -0.00000 -0.00000 1.89220 A3 1.85443 0.00086 0.00000 -0.00001 -0.00001 1.85443 A4 1.95356 -0.00045 -0.00000 -0.00000 -0.00000 1.95356 A5 1.93723 0.00046 0.00000 -0.00000 -0.00000 1.93723 A6 1.87409 0.00000 -0.00000 -0.00002 -0.00002 1.87407 A7 1.94793 -0.00001 0.00000 0.00003 0.00003 1.94796 A8 1.95357 -0.00045 -0.00000 -0.00000 -0.00000 1.95356 A9 1.93722 0.00046 0.00000 -0.00000 -0.00000 1.93722 A10 1.89220 -0.00082 -0.00000 -0.00000 -0.00000 1.89220 A11 1.85444 0.00086 0.00000 -0.00001 -0.00001 1.85443 A12 1.87410 0.00000 -0.00000 -0.00002 -0.00002 1.87408 D1 -1.50971 0.00253 -0.00000 0.00000 0.00000 -1.50971 D2 0.61470 0.00114 -0.00000 0.00002 0.00002 0.61471 D3 2.70838 0.00115 -0.00000 -0.00001 -0.00001 2.70837 D4 0.61470 0.00114 -0.00000 0.00002 0.00002 0.61472 D5 2.73911 -0.00025 -0.00000 0.00003 0.00003 2.73914 D6 -1.45040 -0.00024 -0.00000 0.00001 0.00000 -1.45039 D7 2.70837 0.00115 -0.00000 -0.00001 -0.00001 2.70836 D8 -1.45040 -0.00024 -0.00000 0.00001 0.00000 -1.45040 D9 0.64328 -0.00023 -0.00000 -0.00002 -0.00002 0.64326 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000045 0.001800 YES RMS Displacement 0.000015 0.001200 YES Predicted change in Energy=-7.608170D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0923 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5338 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0915 -DE/DX = 0.0 ! ! R4 R(2,6) 1.093 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0923 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0915 -DE/DX = 0.0 ! ! R7 R(3,8) 1.093 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.6084 -DE/DX = 0.0 ! ! A2 A(1,2,5) 108.4153 -DE/DX = -0.0008 ! ! A3 A(1,2,6) 106.2513 -DE/DX = 0.0009 ! ! A4 A(3,2,5) 111.9309 -DE/DX = -0.0005 ! ! A5 A(3,2,6) 110.9951 -DE/DX = 0.0005 ! ! A6 A(5,2,6) 107.3776 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.6081 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.9311 -DE/DX = -0.0005 ! ! A9 A(2,3,8) 110.9948 -DE/DX = 0.0005 ! ! A10 A(4,3,7) 108.4153 -DE/DX = -0.0008 ! ! A11 A(4,3,8) 106.2515 -DE/DX = 0.0009 ! ! A12 A(7,3,8) 107.378 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -86.5002 -DE/DX = 0.0025 ! ! D2 D(1,2,3,7) 35.2195 -DE/DX = 0.0011 ! ! D3 D(1,2,3,8) 155.1786 -DE/DX = 0.0012 ! ! D4 D(5,2,3,4) 35.2197 -DE/DX = 0.0011 ! ! D5 D(5,2,3,7) 156.9394 -DE/DX = -0.0003 ! ! D6 D(5,2,3,8) -83.1016 -DE/DX = -0.0002 ! ! D7 D(6,2,3,4) 155.1784 -DE/DX = 0.0012 ! ! D8 D(6,2,3,7) -83.1019 -DE/DX = -0.0002 ! ! D9 D(6,2,3,8) 36.8572 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00076749 RMS(Int)= 0.00126516 Iteration 2 RMS(Cart)= 0.00000131 RMS(Int)= 0.00126516 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126516 Iteration 1 RMS(Cart)= 0.00045108 RMS(Int)= 0.00074389 Iteration 2 RMS(Cart)= 0.00026523 RMS(Int)= 0.00082910 Iteration 3 RMS(Cart)= 0.00015596 RMS(Int)= 0.00094416 Iteration 4 RMS(Cart)= 0.00009172 RMS(Int)= 0.00102701 Iteration 5 RMS(Cart)= 0.00005394 RMS(Int)= 0.00107971 Iteration 6 RMS(Cart)= 0.00003172 RMS(Int)= 0.00111187 Iteration 7 RMS(Cart)= 0.00001866 RMS(Int)= 0.00113115 Iteration 8 RMS(Cart)= 0.00001097 RMS(Int)= 0.00114261 Iteration 9 RMS(Cart)= 0.00000645 RMS(Int)= 0.00114939 Iteration 10 RMS(Cart)= 0.00000380 RMS(Int)= 0.00115339 Iteration 11 RMS(Cart)= 0.00000223 RMS(Int)= 0.00115575 Iteration 12 RMS(Cart)= 0.00000131 RMS(Int)= 0.00115713 Iteration 13 RMS(Cart)= 0.00000077 RMS(Int)= 0.00115795 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.650893 -0.685712 1.637147 2 6 0 0.002100 0.004518 1.098295 3 6 0 1.426260 -0.004519 1.667581 4 1 0 1.527875 0.685713 2.508076 5 1 0 -0.444853 0.999492 1.138174 6 1 0 -0.005602 -0.315156 0.053111 7 1 0 1.722569 -0.999491 2.004569 8 1 0 2.152304 0.315158 0.915699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092327 0.000000 3 C 2.186210 1.533754 0.000000 4 H 2.717785 2.186206 1.092327 0.000000 5 H 1.769559 1.091480 2.188464 2.422137 0.000000 6 H 1.750109 1.093006 2.180193 3.062703 1.760284 7 H 2.422143 2.188466 1.091480 1.769559 3.073157 8 H 3.062701 2.180187 1.093004 1.750110 2.695001 6 7 8 6 H 0.000000 7 H 2.695011 0.000000 8 H 2.407886 1.760288 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.9379609 19.8673063 19.8054087 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1467087328 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.74D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000393 -0.000817 -0.000982 Rot= 1.000000 0.000068 0.000000 -0.000171 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8567786123 A.U. after 6 cycles NFock= 6 Conv=0.29D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000684305 0.002093282 0.001832873 2 6 0.000709290 -0.003008699 -0.001777622 3 6 0.000711564 0.003008699 -0.001776871 4 1 -0.000767460 -0.002093339 0.001799389 5 1 -0.000001409 0.000096830 -0.000162538 6 1 0.000001373 -0.000133108 0.000117777 7 1 0.000113242 -0.000096855 -0.000117089 8 1 -0.000082296 0.000133189 0.000084080 ------------------------------------------------------------------- Cartesian Forces: Max 0.003008699 RMS 0.001322631 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002223344 RMS 0.000658079 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 549 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01295 0.05256 0.05349 0.05417 0.15954 Eigenvalues --- 0.16000 0.16000 0.16000 0.16138 0.16721 Eigenvalues --- 0.28270 0.34625 0.34636 0.34636 0.34636 Eigenvalues --- 0.34643 0.356021000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.09392270D-06 EMin= 1.29505498D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00308155 RMS(Int)= 0.00000763 Iteration 2 RMS(Cart)= 0.00000734 RMS(Int)= 0.00000160 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000160 Iteration 1 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000072 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06420 -0.00001 0.00000 0.00002 0.00002 2.06422 R2 2.89837 -0.00003 0.00000 -0.00032 -0.00032 2.89805 R3 2.06260 0.00008 0.00000 0.00004 0.00004 2.06264 R4 2.06548 -0.00007 0.00000 0.00002 0.00002 2.06550 R5 2.06420 -0.00001 0.00000 0.00002 0.00002 2.06422 R6 2.06260 0.00008 0.00000 0.00004 0.00004 2.06264 R7 2.06548 -0.00007 0.00000 0.00002 0.00002 2.06550 A1 1.94793 -0.00006 0.00000 -0.00009 -0.00009 1.94784 A2 1.88936 -0.00070 0.00000 0.00282 0.00281 1.89217 A3 1.85740 0.00076 0.00000 -0.00273 -0.00273 1.85467 A4 1.95200 -0.00032 0.00000 0.00141 0.00141 1.95341 A5 1.93880 0.00035 0.00000 -0.00160 -0.00160 1.93720 A6 1.87409 -0.00001 0.00000 0.00009 0.00009 1.87418 A7 1.94793 -0.00006 0.00000 -0.00009 -0.00009 1.94784 A8 1.95201 -0.00032 0.00000 0.00141 0.00141 1.95341 A9 1.93879 0.00035 0.00000 -0.00160 -0.00160 1.93719 A10 1.88936 -0.00070 0.00000 0.00282 0.00281 1.89217 A11 1.85741 0.00076 0.00000 -0.00273 -0.00273 1.85468 A12 1.87410 -0.00001 0.00000 0.00009 0.00009 1.87419 D1 -1.50099 0.00222 0.00000 0.00000 0.00000 -1.50099 D2 0.61864 0.00106 0.00000 0.00457 0.00457 0.62321 D3 2.71233 0.00108 0.00000 0.00455 0.00455 2.71688 D4 0.61864 0.00106 0.00000 0.00457 0.00457 0.62321 D5 2.73826 -0.00011 0.00000 0.00914 0.00914 2.74741 D6 -1.45122 -0.00009 0.00000 0.00912 0.00912 -1.44211 D7 2.71233 0.00108 0.00000 0.00455 0.00455 2.71688 D8 -1.45123 -0.00009 0.00000 0.00912 0.00912 -1.44211 D9 0.64247 -0.00007 0.00000 0.00909 0.00909 0.65156 Item Value Threshold Converged? Maximum Force 0.000130 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.006678 0.001800 NO RMS Displacement 0.003081 0.001200 NO Predicted change in Energy=-3.059446D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.651801 -0.684442 1.637830 2 6 0 0.001837 0.005370 1.099197 3 6 0 1.425829 -0.005371 1.668415 4 1 0 1.528062 0.684443 2.509196 5 1 0 -0.443690 1.001171 1.134640 6 1 0 -0.005038 -0.318476 0.055282 7 1 0 1.724163 -1.001171 2.001208 8 1 0 2.150399 0.318478 0.916883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092340 0.000000 3 C 2.186005 1.533583 0.000000 4 H 2.717522 2.186001 1.092340 0.000000 5 H 1.771384 1.091500 2.189325 2.424362 0.000000 6 H 1.748339 1.093016 2.178902 3.062342 1.760369 7 H 2.424369 2.189327 1.091500 1.771384 3.075695 8 H 3.062341 2.178897 1.093014 1.748340 2.691242 6 7 8 6 H 0.000000 7 H 2.691252 0.000000 8 H 2.407068 1.760372 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.9314625 19.8771777 19.8038469 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1488317674 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.74D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000364 0.000791 0.000912 Rot= 1.000000 -0.000066 -0.000000 0.000165 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8567816640 A.U. after 6 cycles NFock= 6 Conv=0.39D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000791130 0.002324161 0.002016478 2 6 0.000783914 -0.003546642 -0.002018163 3 6 0.000823309 0.003546632 -0.002002576 4 1 -0.000816631 -0.002324215 0.002006056 5 1 -0.000000365 -0.000000243 -0.000000876 6 1 -0.000001024 0.000001659 -0.000000372 7 1 0.000001039 0.000000228 -0.000000685 8 1 0.000000889 -0.000001579 0.000000139 ------------------------------------------------------------------- Cartesian Forces: Max 0.003546642 RMS 0.001509965 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002511341 RMS 0.000739525 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 549 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.05D-06 DEPred=-3.06D-06 R= 9.97D-01 TightC=F SS= 1.41D+00 RLast= 2.13D-02 DXNew= 5.0454D-01 6.4035D-02 Trust test= 9.97D-01 RLast= 2.13D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01298 0.05241 0.05350 0.05433 0.15951 Eigenvalues --- 0.16000 0.16000 0.16000 0.16139 0.16721 Eigenvalues --- 0.28270 0.34625 0.34636 0.34636 0.34636 Eigenvalues --- 0.34643 0.356021000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.29847150D-02 Quartic linear search produced a step of -0.00017. Iteration 1 RMS(Cart)= 0.00001524 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06422 -0.00000 -0.00000 -0.00000 -0.00000 2.06422 R2 2.89805 0.00000 0.00000 0.00000 0.00000 2.89805 R3 2.06264 -0.00000 -0.00000 -0.00000 -0.00000 2.06263 R4 2.06550 -0.00000 -0.00000 -0.00000 -0.00000 2.06550 R5 2.06422 -0.00000 -0.00000 -0.00000 -0.00000 2.06422 R6 2.06264 -0.00000 -0.00000 -0.00000 -0.00000 2.06264 R7 2.06550 -0.00000 -0.00000 -0.00000 -0.00000 2.06550 A1 1.94784 -0.00001 0.00000 0.00003 0.00003 1.94787 A2 1.89217 -0.00082 -0.00000 -0.00000 -0.00000 1.89217 A3 1.85467 0.00086 0.00000 -0.00001 -0.00001 1.85467 A4 1.95341 -0.00045 -0.00000 -0.00000 -0.00000 1.95341 A5 1.93720 0.00045 0.00000 -0.00000 -0.00000 1.93720 A6 1.87418 0.00000 -0.00000 -0.00002 -0.00002 1.87416 A7 1.94784 -0.00001 0.00000 0.00003 0.00003 1.94787 A8 1.95341 -0.00045 -0.00000 -0.00000 -0.00000 1.95341 A9 1.93719 0.00045 0.00000 -0.00000 -0.00000 1.93719 A10 1.89217 -0.00082 -0.00000 -0.00000 -0.00000 1.89217 A11 1.85468 0.00086 0.00000 -0.00001 -0.00001 1.85467 A12 1.87419 0.00000 -0.00000 -0.00002 -0.00002 1.87417 D1 -1.50099 0.00251 -0.00000 0.00000 0.00000 -1.50098 D2 0.62321 0.00113 -0.00000 0.00002 0.00002 0.62323 D3 2.71688 0.00114 -0.00000 -0.00001 -0.00001 2.71687 D4 0.62321 0.00113 -0.00000 0.00002 0.00002 0.62323 D5 2.74741 -0.00025 -0.00000 0.00003 0.00003 2.74744 D6 -1.44211 -0.00024 -0.00000 0.00001 0.00000 -1.44210 D7 2.71688 0.00114 -0.00000 -0.00001 -0.00001 2.71687 D8 -1.44211 -0.00024 -0.00000 0.00001 0.00000 -1.44211 D9 0.65156 -0.00023 -0.00000 -0.00002 -0.00002 0.65154 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000045 0.001800 YES RMS Displacement 0.000015 0.001200 YES Predicted change in Energy=-7.553012D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0923 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5336 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0915 -DE/DX = 0.0 ! ! R4 R(2,6) 1.093 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0923 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0915 -DE/DX = 0.0 ! ! R7 R(3,8) 1.093 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.6032 -DE/DX = 0.0 ! ! A2 A(1,2,5) 108.4135 -DE/DX = -0.0008 ! ! A3 A(1,2,6) 106.265 -DE/DX = 0.0009 ! ! A4 A(3,2,5) 111.9222 -DE/DX = -0.0004 ! ! A5 A(3,2,6) 110.9934 -DE/DX = 0.0005 ! ! A6 A(5,2,6) 107.3828 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.6029 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.9224 -DE/DX = -0.0004 ! ! A9 A(2,3,8) 110.9931 -DE/DX = 0.0005 ! ! A10 A(4,3,7) 108.4135 -DE/DX = -0.0008 ! ! A11 A(4,3,8) 106.2652 -DE/DX = 0.0009 ! ! A12 A(7,3,8) 107.3832 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -86.0002 -DE/DX = 0.0025 ! ! D2 D(1,2,3,7) 35.7072 -DE/DX = 0.0011 ! ! D3 D(1,2,3,8) 155.6659 -DE/DX = 0.0011 ! ! D4 D(5,2,3,4) 35.7074 -DE/DX = 0.0011 ! ! D5 D(5,2,3,7) 157.4148 -DE/DX = -0.0003 ! ! D6 D(5,2,3,8) -82.6266 -DE/DX = -0.0002 ! ! D7 D(6,2,3,4) 155.6657 -DE/DX = 0.0011 ! ! D8 D(6,2,3,7) -82.6269 -DE/DX = -0.0002 ! ! D9 D(6,2,3,8) 37.3317 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00076672 RMS(Int)= 0.00126519 Iteration 2 RMS(Cart)= 0.00000131 RMS(Int)= 0.00126519 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126519 Iteration 1 RMS(Cart)= 0.00045064 RMS(Int)= 0.00074394 Iteration 2 RMS(Cart)= 0.00026498 RMS(Int)= 0.00082916 Iteration 3 RMS(Cart)= 0.00015583 RMS(Int)= 0.00094423 Iteration 4 RMS(Cart)= 0.00009164 RMS(Int)= 0.00102709 Iteration 5 RMS(Cart)= 0.00005390 RMS(Int)= 0.00107981 Iteration 6 RMS(Cart)= 0.00003170 RMS(Int)= 0.00111197 Iteration 7 RMS(Cart)= 0.00001864 RMS(Int)= 0.00113126 Iteration 8 RMS(Cart)= 0.00001097 RMS(Int)= 0.00114272 Iteration 9 RMS(Cart)= 0.00000645 RMS(Int)= 0.00114950 Iteration 10 RMS(Cart)= 0.00000379 RMS(Int)= 0.00115350 Iteration 11 RMS(Cart)= 0.00000223 RMS(Int)= 0.00115586 Iteration 12 RMS(Cart)= 0.00000131 RMS(Int)= 0.00115725 Iteration 13 RMS(Cart)= 0.00000077 RMS(Int)= 0.00115807 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.651797 -0.682548 1.639999 2 6 0 0.002204 0.004486 1.098264 3 6 0 1.426207 -0.004487 1.667487 4 1 0 1.526564 0.682549 2.510765 5 1 0 -0.443122 1.000354 1.134373 6 1 0 -0.005974 -0.319215 0.054313 7 1 0 1.723936 -1.000353 2.000623 8 1 0 2.151744 0.319217 0.916827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092341 0.000000 3 C 2.186006 1.533584 0.000000 4 H 2.714218 2.186002 1.092341 0.000000 5 H 1.769565 1.091499 2.188220 2.423865 0.000000 6 H 1.750284 1.093016 2.180029 3.063717 1.760366 7 H 2.423872 2.188222 1.091499 1.769565 3.073981 8 H 3.063716 2.180023 1.093014 1.750285 2.691580 6 7 8 6 H 0.000000 7 H 2.691590 0.000000 8 H 2.409829 1.760370 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.9299948 19.8711151 19.8097712 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1486861232 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.74D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000391 -0.000820 -0.000977 Rot= 1.000000 0.000068 0.000000 -0.000171 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8568316105 A.U. after 6 cycles NFock= 6 Conv=0.29D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000674893 0.002084125 0.001809167 2 6 0.000700060 -0.002994098 -0.001754372 3 6 0.000702224 0.002994099 -0.001753661 4 1 -0.000757943 -0.002084180 0.001775731 5 1 -0.000001567 0.000096219 -0.000162737 6 1 0.000001169 -0.000132465 0.000118347 7 1 0.000113488 -0.000096243 -0.000117117 8 1 -0.000082538 0.000132543 0.000084641 ------------------------------------------------------------------- Cartesian Forces: Max 0.002994099 RMS 0.001312503 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002204267 RMS 0.000652512 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 550 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01299 0.05258 0.05350 0.05417 0.15954 Eigenvalues --- 0.16000 0.16000 0.16000 0.16138 0.16722 Eigenvalues --- 0.28270 0.34625 0.34636 0.34636 0.34636 Eigenvalues --- 0.34643 0.356021000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.06289679D-06 EMin= 1.29876843D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00306785 RMS(Int)= 0.00000757 Iteration 2 RMS(Cart)= 0.00000728 RMS(Int)= 0.00000159 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000159 Iteration 1 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000072 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06422 -0.00001 0.00000 0.00002 0.00002 2.06425 R2 2.89805 -0.00003 0.00000 -0.00032 -0.00032 2.89773 R3 2.06263 0.00008 0.00000 0.00004 0.00004 2.06267 R4 2.06550 -0.00007 0.00000 0.00002 0.00002 2.06552 R5 2.06422 -0.00001 0.00000 0.00002 0.00002 2.06425 R6 2.06264 0.00008 0.00000 0.00004 0.00004 2.06267 R7 2.06550 -0.00007 0.00000 0.00002 0.00002 2.06551 A1 1.94784 -0.00006 0.00000 -0.00009 -0.00009 1.94775 A2 1.88933 -0.00069 0.00000 0.00281 0.00280 1.89213 A3 1.85764 0.00075 0.00000 -0.00272 -0.00272 1.85492 A4 1.95185 -0.00031 0.00000 0.00140 0.00140 1.95326 A5 1.93877 0.00035 0.00000 -0.00159 -0.00159 1.93718 A6 1.87418 -0.00001 0.00000 0.00009 0.00009 1.87427 A7 1.94784 -0.00006 0.00000 -0.00009 -0.00009 1.94775 A8 1.95186 -0.00031 0.00000 0.00140 0.00140 1.95326 A9 1.93876 0.00035 0.00000 -0.00159 -0.00159 1.93717 A10 1.88933 -0.00069 0.00000 0.00281 0.00280 1.89213 A11 1.85765 0.00075 0.00000 -0.00272 -0.00272 1.85493 A12 1.87419 -0.00001 0.00000 0.00009 0.00009 1.87428 D1 -1.49226 0.00220 0.00000 0.00000 0.00000 -1.49226 D2 0.62715 0.00105 0.00000 0.00455 0.00455 0.63170 D3 2.72084 0.00107 0.00000 0.00453 0.00453 2.72537 D4 0.62715 0.00105 0.00000 0.00455 0.00455 0.63170 D5 2.74656 -0.00011 0.00000 0.00910 0.00910 2.75567 D6 -1.44293 -0.00009 0.00000 0.00908 0.00908 -1.43385 D7 2.72084 0.00107 0.00000 0.00453 0.00453 2.72536 D8 -1.44294 -0.00009 0.00000 0.00908 0.00908 -1.43386 D9 0.65075 -0.00007 0.00000 0.00906 0.00906 0.65981 Item Value Threshold Converged? Maximum Force 0.000130 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.006659 0.001800 NO RMS Displacement 0.003068 0.001200 NO Predicted change in Energy=-3.043840D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.652699 -0.681277 1.640675 2 6 0 0.001943 0.005338 1.099158 3 6 0 1.425779 -0.005339 1.668314 4 1 0 1.526751 0.681278 2.511877 5 1 0 -0.441960 1.002012 1.130849 6 1 0 -0.005424 -0.322512 0.056487 7 1 0 1.725523 -1.002012 1.997269 8 1 0 2.149847 0.322514 0.918022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092354 0.000000 3 C 2.185801 1.533415 0.000000 4 H 2.713954 2.185797 1.092354 0.000000 5 H 1.771382 1.091519 2.189081 2.426094 0.000000 6 H 1.748522 1.093025 2.178744 3.063347 1.760450 7 H 2.426101 2.189083 1.091519 1.771383 3.076488 8 H 3.063346 2.178739 1.093023 1.748523 2.687839 6 7 8 6 H 0.000000 7 H 2.687848 0.000000 8 H 2.409044 1.760453 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.9235566 19.8809183 19.8081942 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1507874752 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.74D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000361 0.000791 0.000903 Rot= 1.000000 -0.000066 -0.000000 0.000165 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8568346467 A.U. after 6 cycles NFock= 6 Conv=0.39D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000780940 0.002314527 0.001990636 2 6 0.000773769 -0.003531754 -0.001992324 3 6 0.000812845 0.003531743 -0.001976860 4 1 -0.000806206 -0.002314579 0.001980315 5 1 -0.000000365 -0.000000250 -0.000000872 6 1 -0.000001016 0.000001642 -0.000000367 7 1 0.000001031 0.000000235 -0.000000675 8 1 0.000000882 -0.000001564 0.000000146 ------------------------------------------------------------------- Cartesian Forces: Max 0.003531754 RMS 0.001499190 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002490779 RMS 0.000733494 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 550 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.04D-06 DEPred=-3.04D-06 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 2.13D-02 DXNew= 5.0454D-01 6.3770D-02 Trust test= 9.98D-01 RLast= 2.13D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01302 0.05243 0.05351 0.05433 0.15951 Eigenvalues --- 0.16000 0.16000 0.16000 0.16139 0.16722 Eigenvalues --- 0.28271 0.34625 0.34636 0.34636 0.34636 Eigenvalues --- 0.34643 0.356011000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.30215665D-02 Quartic linear search produced a step of -0.00015. Iteration 1 RMS(Cart)= 0.00001510 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06425 -0.00000 -0.00000 -0.00000 -0.00000 2.06425 R2 2.89773 0.00000 0.00000 0.00000 0.00000 2.89774 R3 2.06267 -0.00000 -0.00000 -0.00000 -0.00000 2.06267 R4 2.06552 -0.00000 -0.00000 -0.00000 -0.00000 2.06552 R5 2.06425 -0.00000 -0.00000 -0.00000 -0.00000 2.06425 R6 2.06267 -0.00000 -0.00000 -0.00000 -0.00000 2.06267 R7 2.06551 -0.00000 -0.00000 -0.00000 -0.00000 2.06551 A1 1.94775 -0.00001 0.00000 0.00003 0.00003 1.94778 A2 1.89213 -0.00081 -0.00000 -0.00000 -0.00000 1.89212 A3 1.85492 0.00085 0.00000 -0.00001 -0.00001 1.85492 A4 1.95326 -0.00044 -0.00000 -0.00000 -0.00000 1.95325 A5 1.93718 0.00045 0.00000 -0.00000 -0.00000 1.93718 A6 1.87427 0.00000 -0.00000 -0.00002 -0.00002 1.87425 A7 1.94775 -0.00001 0.00000 0.00003 0.00003 1.94777 A8 1.95326 -0.00044 -0.00000 -0.00000 -0.00000 1.95326 A9 1.93717 0.00045 0.00000 -0.00000 -0.00000 1.93717 A10 1.89213 -0.00081 -0.00000 -0.00000 -0.00000 1.89213 A11 1.85493 0.00085 0.00000 -0.00001 -0.00001 1.85492 A12 1.87428 0.00000 -0.00000 -0.00002 -0.00002 1.87426 D1 -1.49226 0.00249 -0.00000 0.00000 0.00000 -1.49226 D2 0.63170 0.00112 -0.00000 0.00002 0.00002 0.63172 D3 2.72537 0.00113 -0.00000 -0.00001 -0.00001 2.72536 D4 0.63170 0.00112 -0.00000 0.00002 0.00002 0.63172 D5 2.75567 -0.00025 -0.00000 0.00003 0.00003 2.75570 D6 -1.43385 -0.00024 -0.00000 0.00001 0.00000 -1.43385 D7 2.72536 0.00113 -0.00000 -0.00001 -0.00001 2.72535 D8 -1.43386 -0.00024 -0.00000 0.00001 0.00000 -1.43385 D9 0.65981 -0.00023 -0.00000 -0.00002 -0.00002 0.65978 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000045 0.001800 YES RMS Displacement 0.000015 0.001200 YES Predicted change in Energy=-7.493178D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0924 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5334 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0915 -DE/DX = 0.0 ! ! R4 R(2,6) 1.093 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0924 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0915 -DE/DX = 0.0 ! ! R7 R(3,8) 1.093 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.5979 -DE/DX = 0.0 ! ! A2 A(1,2,5) 108.4109 -DE/DX = -0.0008 ! ! A3 A(1,2,6) 106.2794 -DE/DX = 0.0008 ! ! A4 A(3,2,5) 111.9133 -DE/DX = -0.0004 ! ! A5 A(3,2,6) 110.9921 -DE/DX = 0.0004 ! ! A6 A(5,2,6) 107.3879 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.5976 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.9135 -DE/DX = -0.0004 ! ! A9 A(2,3,8) 110.9918 -DE/DX = 0.0004 ! ! A10 A(4,3,7) 108.411 -DE/DX = -0.0008 ! ! A11 A(4,3,8) 106.2795 -DE/DX = 0.0008 ! ! A12 A(7,3,8) 107.3883 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -85.5002 -DE/DX = 0.0025 ! ! D2 D(1,2,3,7) 36.1939 -DE/DX = 0.0011 ! ! D3 D(1,2,3,8) 156.1521 -DE/DX = 0.0011 ! ! D4 D(5,2,3,4) 36.194 -DE/DX = 0.0011 ! ! D5 D(5,2,3,7) 157.888 -DE/DX = -0.0003 ! ! D6 D(5,2,3,8) -82.1537 -DE/DX = -0.0002 ! ! D7 D(6,2,3,4) 156.1519 -DE/DX = 0.0011 ! ! D8 D(6,2,3,7) -82.1541 -DE/DX = -0.0002 ! ! D9 D(6,2,3,8) 37.8042 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00076595 RMS(Int)= 0.00126522 Iteration 2 RMS(Cart)= 0.00000132 RMS(Int)= 0.00126522 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126522 Iteration 1 RMS(Cart)= 0.00045021 RMS(Int)= 0.00074399 Iteration 2 RMS(Cart)= 0.00026474 RMS(Int)= 0.00082922 Iteration 3 RMS(Cart)= 0.00015569 RMS(Int)= 0.00094430 Iteration 4 RMS(Cart)= 0.00009157 RMS(Int)= 0.00102718 Iteration 5 RMS(Cart)= 0.00005386 RMS(Int)= 0.00107990 Iteration 6 RMS(Cart)= 0.00003168 RMS(Int)= 0.00111208 Iteration 7 RMS(Cart)= 0.00001863 RMS(Int)= 0.00113137 Iteration 8 RMS(Cart)= 0.00001096 RMS(Int)= 0.00114283 Iteration 9 RMS(Cart)= 0.00000645 RMS(Int)= 0.00114962 Iteration 10 RMS(Cart)= 0.00000379 RMS(Int)= 0.00115362 Iteration 11 RMS(Cart)= 0.00000223 RMS(Int)= 0.00115598 Iteration 12 RMS(Cart)= 0.00000131 RMS(Int)= 0.00115737 Iteration 13 RMS(Cart)= 0.00000077 RMS(Int)= 0.00115819 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.652693 -0.679374 1.642836 2 6 0 0.002308 0.004451 1.098230 3 6 0 1.426155 -0.004452 1.667390 4 1 0 1.525257 0.679376 2.513438 5 1 0 -0.441398 1.001192 1.130582 6 1 0 -0.006355 -0.323256 0.055523 7 1 0 1.725299 -1.001192 1.996688 8 1 0 2.151186 0.323257 0.917966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092355 0.000000 3 C 2.185802 1.533416 0.000000 4 H 2.710648 2.185798 1.092354 0.000000 5 H 1.769563 1.091519 2.187976 2.425611 0.000000 6 H 1.750467 1.093025 2.179871 3.064710 1.760447 7 H 2.425618 2.187977 1.091519 1.769563 3.074777 8 H 3.064709 2.179865 1.093023 1.750468 2.688176 6 7 8 6 H 0.000000 7 H 2.688186 0.000000 8 H 2.411798 1.760450 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.9221030 19.8748561 19.8141172 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1506425522 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.74D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000389 -0.000823 -0.000972 Rot= 1.000000 0.000069 0.000000 -0.000172 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8568841599 A.U. after 6 cycles NFock= 6 Conv=0.29D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000665044 0.002073306 0.001784297 2 6 0.000690380 -0.002976981 -0.001729954 3 6 0.000692405 0.002976980 -0.001729296 4 1 -0.000747942 -0.002073361 0.001750929 5 1 -0.000001725 0.000095611 -0.000162937 6 1 0.000000967 -0.000131821 0.000118908 7 1 0.000113735 -0.000095634 -0.000117145 8 1 -0.000082776 0.000131898 0.000085197 ------------------------------------------------------------------- Cartesian Forces: Max 0.002976981 RMS 0.001301397 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002183603 RMS 0.000646480 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 551 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01302 0.05260 0.05351 0.05417 0.15955 Eigenvalues --- 0.16000 0.16000 0.16000 0.16138 0.16722 Eigenvalues --- 0.28271 0.34625 0.34636 0.34636 0.34636 Eigenvalues --- 0.34643 0.356011000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.03234194D-06 EMin= 1.30245695D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00305433 RMS(Int)= 0.00000750 Iteration 2 RMS(Cart)= 0.00000721 RMS(Int)= 0.00000158 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000158 Iteration 1 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000072 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06425 -0.00001 0.00000 0.00002 0.00002 2.06428 R2 2.89774 -0.00003 0.00000 -0.00032 -0.00032 2.89742 R3 2.06267 0.00008 0.00000 0.00004 0.00004 2.06271 R4 2.06552 -0.00007 0.00000 0.00002 0.00002 2.06553 R5 2.06425 -0.00001 0.00000 0.00002 0.00002 2.06428 R6 2.06267 0.00008 0.00000 0.00004 0.00004 2.06271 R7 2.06551 -0.00007 0.00000 0.00002 0.00002 2.06553 A1 1.94775 -0.00006 0.00000 -0.00009 -0.00009 1.94766 A2 1.88928 -0.00069 0.00000 0.00279 0.00279 1.89207 A3 1.85789 0.00074 0.00000 -0.00270 -0.00271 1.85519 A4 1.95170 -0.00031 0.00000 0.00140 0.00140 1.95310 A5 1.93875 0.00034 0.00000 -0.00158 -0.00158 1.93716 A6 1.87427 -0.00001 0.00000 0.00009 0.00009 1.87436 A7 1.94774 -0.00006 0.00000 -0.00009 -0.00009 1.94765 A8 1.95170 -0.00031 0.00000 0.00140 0.00140 1.95310 A9 1.93874 0.00034 0.00000 -0.00158 -0.00158 1.93716 A10 1.88928 -0.00069 0.00000 0.00279 0.00279 1.89207 A11 1.85790 0.00074 0.00000 -0.00270 -0.00271 1.85519 A12 1.87428 -0.00001 0.00000 0.00009 0.00009 1.87437 D1 -1.48354 0.00218 0.00000 0.00000 0.00000 -1.48353 D2 0.63564 0.00104 0.00000 0.00453 0.00453 0.64018 D3 2.72933 0.00106 0.00000 0.00451 0.00451 2.73384 D4 0.63564 0.00104 0.00000 0.00453 0.00453 0.64018 D5 2.75482 -0.00011 0.00000 0.00906 0.00906 2.76389 D6 -1.43468 -0.00009 0.00000 0.00904 0.00904 -1.42564 D7 2.72932 0.00106 0.00000 0.00451 0.00451 2.73383 D8 -1.43469 -0.00009 0.00000 0.00904 0.00904 -1.42564 D9 0.65900 -0.00007 0.00000 0.00902 0.00902 0.66802 Item Value Threshold Converged? Maximum Force 0.000130 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.006641 0.001800 NO RMS Displacement 0.003054 0.001200 NO Predicted change in Energy=-3.028461D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.653588 -0.678103 1.643506 2 6 0 0.002050 0.005303 1.099115 3 6 0 1.425732 -0.005305 1.668209 4 1 0 1.525444 0.678104 2.514540 5 1 0 -0.440235 1.002830 1.127068 6 1 0 -0.005818 -0.326530 0.057699 7 1 0 1.726880 -1.002830 1.993341 8 1 0 2.149298 0.326532 0.919173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092367 0.000000 3 C 2.185598 1.533249 0.000000 4 H 2.710384 2.185594 1.092367 0.000000 5 H 1.771373 1.091539 2.188836 2.427843 0.000000 6 H 1.748711 1.093033 2.178592 3.064331 1.760529 7 H 2.427851 2.188838 1.091539 1.771373 3.077253 8 H 3.064330 2.178587 1.093032 1.748712 2.684452 6 7 8 6 H 0.000000 7 H 2.684461 0.000000 8 H 2.411048 1.760533 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.9157286 19.8845890 19.8125227 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1527210638 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.74D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000358 0.000791 0.000895 Rot= 1.000000 -0.000066 -0.000000 0.000165 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8568871809 A.U. after 6 cycles NFock= 6 Conv=0.39D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000770318 0.002303233 0.001963660 2 6 0.000763202 -0.003514333 -0.001965349 3 6 0.000801904 0.003514321 -0.001950028 4 1 -0.000795314 -0.002303285 0.001953457 5 1 -0.000000365 -0.000000257 -0.000000868 6 1 -0.000001006 0.000001625 -0.000000362 7 1 0.000001022 0.000000243 -0.000000664 8 1 0.000000875 -0.000001548 0.000000154 ------------------------------------------------------------------- Cartesian Forces: Max 0.003514333 RMS 0.001487442 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002468651 RMS 0.000727002 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 551 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.02D-06 DEPred=-3.03D-06 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 2.12D-02 DXNew= 5.0454D-01 6.3509D-02 Trust test= 9.98D-01 RLast= 2.12D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01306 0.05244 0.05352 0.05433 0.15951 Eigenvalues --- 0.16000 0.16000 0.16000 0.16139 0.16723 Eigenvalues --- 0.28271 0.34625 0.34636 0.34636 0.34636 Eigenvalues --- 0.34643 0.356011000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.30581497D-02 Quartic linear search produced a step of -0.00013. Iteration 1 RMS(Cart)= 0.00001496 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06428 -0.00000 -0.00000 -0.00000 -0.00000 2.06428 R2 2.89742 0.00000 0.00000 0.00000 0.00000 2.89742 R3 2.06271 -0.00000 -0.00000 -0.00000 -0.00000 2.06271 R4 2.06553 -0.00000 -0.00000 -0.00000 -0.00000 2.06553 R5 2.06428 -0.00000 -0.00000 -0.00000 -0.00000 2.06428 R6 2.06271 -0.00000 -0.00000 -0.00000 -0.00000 2.06271 R7 2.06553 -0.00000 -0.00000 -0.00000 -0.00000 2.06553 A1 1.94766 -0.00001 0.00000 0.00003 0.00003 1.94769 A2 1.89207 -0.00080 -0.00000 -0.00000 -0.00000 1.89207 A3 1.85519 0.00084 0.00000 -0.00001 -0.00001 1.85518 A4 1.95310 -0.00044 -0.00000 -0.00000 -0.00000 1.95310 A5 1.93716 0.00044 0.00000 -0.00000 -0.00000 1.93716 A6 1.87436 0.00000 -0.00000 -0.00002 -0.00002 1.87434 A7 1.94765 -0.00001 0.00000 0.00003 0.00003 1.94768 A8 1.95310 -0.00044 -0.00000 -0.00000 -0.00000 1.95310 A9 1.93716 0.00044 0.00000 -0.00000 -0.00000 1.93716 A10 1.89207 -0.00080 -0.00000 -0.00000 -0.00000 1.89207 A11 1.85519 0.00084 0.00000 -0.00001 -0.00001 1.85518 A12 1.87437 0.00000 -0.00000 -0.00002 -0.00002 1.87435 D1 -1.48353 0.00247 -0.00000 0.00000 0.00000 -1.48353 D2 0.64018 0.00111 -0.00000 0.00002 0.00002 0.64019 D3 2.73384 0.00112 -0.00000 -0.00001 -0.00001 2.73383 D4 0.64018 0.00111 -0.00000 0.00002 0.00002 0.64019 D5 2.76389 -0.00025 -0.00000 0.00003 0.00003 2.76392 D6 -1.42564 -0.00024 -0.00000 0.00001 0.00000 -1.42563 D7 2.73383 0.00112 -0.00000 -0.00001 -0.00001 2.73382 D8 -1.42564 -0.00024 -0.00000 0.00001 0.00000 -1.42564 D9 0.66802 -0.00022 -0.00000 -0.00002 -0.00002 0.66799 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000044 0.001800 YES RMS Displacement 0.000015 0.001200 YES Predicted change in Energy=-7.428732D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0924 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5332 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0915 -DE/DX = 0.0 ! ! R4 R(2,6) 1.093 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0924 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0915 -DE/DX = 0.0 ! ! R7 R(3,8) 1.093 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.5926 -DE/DX = 0.0 ! ! A2 A(1,2,5) 108.4077 -DE/DX = -0.0008 ! ! A3 A(1,2,6) 106.2944 -DE/DX = 0.0008 ! ! A4 A(3,2,5) 111.9042 -DE/DX = -0.0004 ! ! A5 A(3,2,6) 110.9912 -DE/DX = 0.0004 ! ! A6 A(5,2,6) 107.393 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.5923 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.9044 -DE/DX = -0.0004 ! ! A9 A(2,3,8) 110.9908 -DE/DX = 0.0004 ! ! A10 A(4,3,7) 108.4077 -DE/DX = -0.0008 ! ! A11 A(4,3,8) 106.2945 -DE/DX = 0.0008 ! ! A12 A(7,3,8) 107.3934 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -85.0002 -DE/DX = 0.0025 ! ! D2 D(1,2,3,7) 36.6794 -DE/DX = 0.0011 ! ! D3 D(1,2,3,8) 156.6373 -DE/DX = 0.0011 ! ! D4 D(5,2,3,4) 36.6795 -DE/DX = 0.0011 ! ! D5 D(5,2,3,7) 158.359 -DE/DX = -0.0002 ! ! D6 D(5,2,3,8) -81.683 -DE/DX = -0.0002 ! ! D7 D(6,2,3,4) 156.6371 -DE/DX = 0.0011 ! ! D8 D(6,2,3,7) -81.6834 -DE/DX = -0.0002 ! ! D9 D(6,2,3,8) 38.2746 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00076518 RMS(Int)= 0.00126525 Iteration 2 RMS(Cart)= 0.00000132 RMS(Int)= 0.00126525 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126525 Iteration 1 RMS(Cart)= 0.00044978 RMS(Int)= 0.00074405 Iteration 2 RMS(Cart)= 0.00026450 RMS(Int)= 0.00082927 Iteration 3 RMS(Cart)= 0.00015556 RMS(Int)= 0.00094437 Iteration 4 RMS(Cart)= 0.00009149 RMS(Int)= 0.00102726 Iteration 5 RMS(Cart)= 0.00005382 RMS(Int)= 0.00107999 Iteration 6 RMS(Cart)= 0.00003165 RMS(Int)= 0.00111218 Iteration 7 RMS(Cart)= 0.00001862 RMS(Int)= 0.00113148 Iteration 8 RMS(Cart)= 0.00001095 RMS(Int)= 0.00114295 Iteration 9 RMS(Cart)= 0.00000644 RMS(Int)= 0.00114973 Iteration 10 RMS(Cart)= 0.00000379 RMS(Int)= 0.00115374 Iteration 11 RMS(Cart)= 0.00000223 RMS(Int)= 0.00115610 Iteration 12 RMS(Cart)= 0.00000131 RMS(Int)= 0.00115749 Iteration 13 RMS(Cart)= 0.00000077 RMS(Int)= 0.00115831 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.653579 -0.676193 1.645657 2 6 0 0.002412 0.004413 1.098191 3 6 0 1.426106 -0.004414 1.667290 4 1 0 1.523955 0.676194 2.516093 5 1 0 -0.439679 1.002006 1.126801 6 1 0 -0.006745 -0.327277 0.056740 7 1 0 1.726661 -1.002006 1.992764 8 1 0 2.150630 0.327279 0.919116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092368 0.000000 3 C 2.185600 1.533250 0.000000 4 H 2.707076 2.185595 1.092368 0.000000 5 H 1.769553 1.091538 2.187731 2.427373 0.000000 6 H 1.750655 1.093033 2.179719 3.065683 1.760527 7 H 2.427381 2.187733 1.091539 1.769553 3.075547 8 H 3.065682 2.179713 1.093032 1.750656 2.684789 6 7 8 6 H 0.000000 7 H 2.684799 0.000000 8 H 2.413794 1.760531 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.9142901 19.8785277 19.8184439 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1525769560 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.74D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000387 -0.000826 -0.000968 Rot= 1.000000 0.000069 0.000000 -0.000173 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8569362275 A.U. after 6 cycles NFock= 6 Conv=0.29D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000654772 0.002060831 0.001758300 2 6 0.000680266 -0.002957352 -0.001704407 3 6 0.000682121 0.002957351 -0.001703812 4 1 -0.000737471 -0.002060885 0.001725022 5 1 -0.000001882 0.000095005 -0.000163138 6 1 0.000000766 -0.000131176 0.000119462 7 1 0.000113981 -0.000095028 -0.000117174 8 1 -0.000083010 0.000131254 0.000085748 ------------------------------------------------------------------- Cartesian Forces: Max 0.002957352 RMS 0.001289322 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002161375 RMS 0.000639990 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 552 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01306 0.05261 0.05352 0.05417 0.15955 Eigenvalues --- 0.16000 0.16000 0.16000 0.16138 0.16723 Eigenvalues --- 0.28271 0.34625 0.34636 0.34636 0.34636 Eigenvalues --- 0.34643 0.356011000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.00226980D-06 EMin= 1.30611852D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00304099 RMS(Int)= 0.00000743 Iteration 2 RMS(Cart)= 0.00000715 RMS(Int)= 0.00000157 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000157 Iteration 1 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000072 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06428 -0.00001 0.00000 0.00002 0.00002 2.06430 R2 2.89742 -0.00003 0.00000 -0.00031 -0.00031 2.89711 R3 2.06271 0.00008 0.00000 0.00004 0.00004 2.06275 R4 2.06553 -0.00007 0.00000 0.00001 0.00001 2.06555 R5 2.06428 -0.00001 0.00000 0.00002 0.00002 2.06430 R6 2.06271 0.00008 0.00000 0.00004 0.00004 2.06275 R7 2.06553 -0.00007 0.00000 0.00001 0.00001 2.06555 A1 1.94766 -0.00006 0.00000 -0.00009 -0.00009 1.94757 A2 1.88922 -0.00068 0.00000 0.00278 0.00278 1.89200 A3 1.85816 0.00074 0.00000 -0.00269 -0.00270 1.85546 A4 1.95154 -0.00031 0.00000 0.00140 0.00140 1.95294 A5 1.93873 0.00034 0.00000 -0.00158 -0.00158 1.93715 A6 1.87436 -0.00001 0.00000 0.00009 0.00009 1.87445 A7 1.94765 -0.00006 0.00000 -0.00009 -0.00009 1.94756 A8 1.95154 -0.00031 0.00000 0.00140 0.00140 1.95294 A9 1.93872 0.00034 0.00000 -0.00158 -0.00158 1.93715 A10 1.88922 -0.00068 0.00000 0.00278 0.00278 1.89200 A11 1.85816 0.00074 0.00000 -0.00269 -0.00270 1.85546 A12 1.87436 -0.00001 0.00000 0.00009 0.00009 1.87446 D1 -1.47481 0.00216 0.00000 0.00000 0.00000 -1.47481 D2 0.64412 0.00103 0.00000 0.00451 0.00451 0.64863 D3 2.73779 0.00105 0.00000 0.00449 0.00449 2.74229 D4 0.64412 0.00103 0.00000 0.00451 0.00451 0.64863 D5 2.76304 -0.00010 0.00000 0.00903 0.00903 2.77207 D6 -1.42646 -0.00008 0.00000 0.00901 0.00901 -1.41746 D7 2.73779 0.00105 0.00000 0.00449 0.00449 2.74228 D8 -1.42647 -0.00008 0.00000 0.00901 0.00901 -1.41746 D9 0.66721 -0.00007 0.00000 0.00899 0.00898 0.67619 Item Value Threshold Converged? Maximum Force 0.000130 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.006622 0.001800 NO RMS Displacement 0.003041 0.001200 NO Predicted change in Energy=-3.013316D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.654469 -0.674921 1.646321 2 6 0 0.002156 0.005265 1.099068 3 6 0 1.425687 -0.005267 1.668102 4 1 0 1.524141 0.674922 2.517187 5 1 0 -0.438517 1.003624 1.123297 6 1 0 -0.006222 -0.330529 0.058919 7 1 0 1.728235 -1.003624 1.989425 8 1 0 2.148750 0.330531 0.920334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092381 0.000000 3 C 2.185397 1.533085 0.000000 4 H 2.706811 2.185392 1.092381 0.000000 5 H 1.771356 1.091559 2.188591 2.429610 0.000000 6 H 1.748907 1.093041 2.178447 3.065294 1.760608 7 H 2.429618 2.188593 1.091559 1.771357 3.077992 8 H 3.065293 2.178441 1.093040 1.748908 2.681082 6 7 8 6 H 0.000000 7 H 2.681092 0.000000 8 H 2.413077 1.760612 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.9079830 19.8881878 19.8168298 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1546315010 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.74D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000354 0.000792 0.000887 Rot= 1.000000 -0.000066 -0.000000 0.000165 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8569392335 A.U. after 6 cycles NFock= 6 Conv=0.38D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000759278 0.002290285 0.001935588 2 6 0.000752227 -0.003494389 -0.001937275 3 6 0.000790500 0.003494377 -0.001922118 4 1 -0.000783971 -0.002290337 0.001925517 5 1 -0.000000364 -0.000000264 -0.000000864 6 1 -0.000000994 0.000001607 -0.000000357 7 1 0.000001013 0.000000251 -0.000000653 8 1 0.000000867 -0.000001531 0.000000162 ------------------------------------------------------------------- Cartesian Forces: Max 0.003494389 RMS 0.001474732 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002444982 RMS 0.000720056 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 552 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.01D-06 DEPred=-3.01D-06 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 2.11D-02 DXNew= 5.0454D-01 6.3252D-02 Trust test= 9.98D-01 RLast= 2.11D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01309 0.05246 0.05353 0.05434 0.15952 Eigenvalues --- 0.16000 0.16000 0.16000 0.16139 0.16724 Eigenvalues --- 0.28272 0.34625 0.34636 0.34636 0.34636 Eigenvalues --- 0.34643 0.356001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.30944446D-02 Quartic linear search produced a step of -0.00010. Iteration 1 RMS(Cart)= 0.00001481 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06430 -0.00000 -0.00000 -0.00000 -0.00000 2.06430 R2 2.89711 0.00000 0.00000 0.00000 0.00000 2.89711 R3 2.06275 -0.00000 -0.00000 -0.00000 -0.00000 2.06275 R4 2.06555 -0.00000 -0.00000 -0.00000 -0.00000 2.06555 R5 2.06430 -0.00000 -0.00000 -0.00000 -0.00000 2.06430 R6 2.06275 -0.00000 -0.00000 -0.00000 -0.00000 2.06275 R7 2.06555 -0.00000 -0.00000 -0.00000 -0.00000 2.06555 A1 1.94757 -0.00001 0.00000 0.00003 0.00003 1.94759 A2 1.89200 -0.00080 -0.00000 -0.00000 -0.00000 1.89200 A3 1.85546 0.00083 0.00000 -0.00001 -0.00001 1.85545 A4 1.95294 -0.00044 -0.00000 -0.00000 -0.00000 1.95293 A5 1.93715 0.00044 0.00000 -0.00000 -0.00000 1.93715 A6 1.87445 0.00000 -0.00000 -0.00002 -0.00002 1.87443 A7 1.94756 -0.00001 0.00000 0.00003 0.00003 1.94759 A8 1.95294 -0.00044 -0.00000 -0.00000 -0.00000 1.95294 A9 1.93715 0.00044 0.00000 -0.00000 -0.00000 1.93715 A10 1.89200 -0.00080 -0.00000 -0.00000 -0.00000 1.89200 A11 1.85546 0.00083 0.00000 -0.00001 -0.00001 1.85546 A12 1.87446 0.00000 -0.00000 -0.00002 -0.00002 1.87444 D1 -1.47481 0.00244 -0.00000 0.00000 0.00000 -1.47480 D2 0.64863 0.00110 -0.00000 0.00002 0.00002 0.64865 D3 2.74229 0.00111 -0.00000 -0.00001 -0.00001 2.74228 D4 0.64863 0.00110 -0.00000 0.00002 0.00002 0.64865 D5 2.77207 -0.00025 -0.00000 0.00003 0.00003 2.77210 D6 -1.41746 -0.00023 -0.00000 0.00001 0.00001 -1.41745 D7 2.74228 0.00111 -0.00000 -0.00001 -0.00001 2.74227 D8 -1.41746 -0.00023 -0.00000 0.00001 0.00001 -1.41746 D9 0.67619 -0.00022 -0.00000 -0.00002 -0.00002 0.67617 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000044 0.001800 YES RMS Displacement 0.000015 0.001200 YES Predicted change in Energy=-7.359743D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0924 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5331 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0916 -DE/DX = 0.0 ! ! R4 R(2,6) 1.093 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0924 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0916 -DE/DX = 0.0 ! ! R7 R(3,8) 1.093 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.5873 -DE/DX = 0.0 ! ! A2 A(1,2,5) 108.4037 -DE/DX = -0.0008 ! ! A3 A(1,2,6) 106.31 -DE/DX = 0.0008 ! ! A4 A(3,2,5) 111.895 -DE/DX = -0.0004 ! ! A5 A(3,2,6) 110.9907 -DE/DX = 0.0004 ! ! A6 A(5,2,6) 107.398 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.5869 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.8951 -DE/DX = -0.0004 ! ! A9 A(2,3,8) 110.9903 -DE/DX = 0.0004 ! ! A10 A(4,3,7) 108.4038 -DE/DX = -0.0008 ! ! A11 A(4,3,8) 106.3102 -DE/DX = 0.0008 ! ! A12 A(7,3,8) 107.3984 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -84.5002 -DE/DX = 0.0024 ! ! D2 D(1,2,3,7) 37.1638 -DE/DX = 0.0011 ! ! D3 D(1,2,3,8) 157.1215 -DE/DX = 0.0011 ! ! D4 D(5,2,3,4) 37.1639 -DE/DX = 0.0011 ! ! D5 D(5,2,3,7) 158.8279 -DE/DX = -0.0002 ! ! D6 D(5,2,3,8) -81.2144 -DE/DX = -0.0002 ! ! D7 D(6,2,3,4) 157.1213 -DE/DX = 0.0011 ! ! D8 D(6,2,3,7) -81.2147 -DE/DX = -0.0002 ! ! D9 D(6,2,3,8) 38.743 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00076441 RMS(Int)= 0.00126528 Iteration 2 RMS(Cart)= 0.00000132 RMS(Int)= 0.00126528 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126528 Iteration 1 RMS(Cart)= 0.00044935 RMS(Int)= 0.00074410 Iteration 2 RMS(Cart)= 0.00026426 RMS(Int)= 0.00082933 Iteration 3 RMS(Cart)= 0.00015542 RMS(Int)= 0.00094444 Iteration 4 RMS(Cart)= 0.00009142 RMS(Int)= 0.00102734 Iteration 5 RMS(Cart)= 0.00005377 RMS(Int)= 0.00108009 Iteration 6 RMS(Cart)= 0.00003163 RMS(Int)= 0.00111228 Iteration 7 RMS(Cart)= 0.00001861 RMS(Int)= 0.00113159 Iteration 8 RMS(Cart)= 0.00001095 RMS(Int)= 0.00114306 Iteration 9 RMS(Cart)= 0.00000644 RMS(Int)= 0.00114985 Iteration 10 RMS(Cart)= 0.00000379 RMS(Int)= 0.00115386 Iteration 11 RMS(Cart)= 0.00000223 RMS(Int)= 0.00115622 Iteration 12 RMS(Cart)= 0.00000131 RMS(Int)= 0.00115761 Iteration 13 RMS(Cart)= 0.00000077 RMS(Int)= 0.00115843 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.654457 -0.673003 1.648463 2 6 0 0.002517 0.004372 1.098148 3 6 0 1.426060 -0.004373 1.667187 4 1 0 1.522656 0.673004 2.518730 5 1 0 -0.437967 1.002797 1.123030 6 1 0 -0.007144 -0.331279 0.057964 7 1 0 1.728020 -1.002797 1.988852 8 1 0 2.150076 0.331281 0.920278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092381 0.000000 3 C 2.185398 1.533086 0.000000 4 H 2.703501 2.185393 1.092381 0.000000 5 H 1.769535 1.091558 2.187486 2.429153 0.000000 6 H 1.750850 1.093041 2.179573 3.066634 1.760606 7 H 2.429161 2.187488 1.091559 1.769536 3.076290 8 H 3.066634 2.179568 1.093040 1.750851 2.681419 6 7 8 6 H 0.000000 7 H 2.681429 0.000000 8 H 2.415816 1.760610 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.9065608 19.8821279 19.8227488 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1544883029 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.74D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000385 -0.000830 -0.000963 Rot= 1.000000 0.000069 0.000000 -0.000173 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8569877810 A.U. after 6 cycles NFock= 6 Conv=0.29D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000644091 0.002046706 0.001731214 2 6 0.000669731 -0.002935225 -0.001677768 3 6 0.000671389 0.002935222 -0.001677247 4 1 -0.000726547 -0.002046758 0.001698046 5 1 -0.000002038 0.000094403 -0.000163342 6 1 0.000000567 -0.000130532 0.000120008 7 1 0.000114228 -0.000094425 -0.000117204 8 1 -0.000083238 0.000130610 0.000086293 ------------------------------------------------------------------- Cartesian Forces: Max 0.002935225 RMS 0.001276291 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002137607 RMS 0.000633050 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 553 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01310 0.05263 0.05353 0.05418 0.15956 Eigenvalues --- 0.16000 0.16000 0.16000 0.16138 0.16724 Eigenvalues --- 0.28272 0.34625 0.34636 0.34636 0.34636 Eigenvalues --- 0.34643 0.356001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.97269020D-06 EMin= 1.30975113D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00302784 RMS(Int)= 0.00000737 Iteration 2 RMS(Cart)= 0.00000709 RMS(Int)= 0.00000156 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000156 Iteration 1 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000072 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06430 -0.00001 0.00000 0.00002 0.00002 2.06433 R2 2.89711 -0.00003 0.00000 -0.00031 -0.00031 2.89680 R3 2.06275 0.00008 0.00000 0.00004 0.00004 2.06279 R4 2.06555 -0.00007 0.00000 0.00001 0.00001 2.06556 R5 2.06430 -0.00001 0.00000 0.00002 0.00002 2.06433 R6 2.06275 0.00008 0.00000 0.00004 0.00004 2.06279 R7 2.06555 -0.00007 0.00000 0.00001 0.00001 2.06556 A1 1.94756 -0.00006 0.00000 -0.00009 -0.00009 1.94747 A2 1.88915 -0.00067 0.00000 0.00277 0.00277 1.89192 A3 1.85843 0.00073 0.00000 -0.00268 -0.00268 1.85574 A4 1.95138 -0.00030 0.00000 0.00139 0.00139 1.95277 A5 1.93872 0.00034 0.00000 -0.00157 -0.00157 1.93715 A6 1.87445 -0.00001 0.00000 0.00009 0.00009 1.87454 A7 1.94756 -0.00006 0.00000 -0.00009 -0.00009 1.94746 A8 1.95138 -0.00030 0.00000 0.00139 0.00139 1.95277 A9 1.93871 0.00034 0.00000 -0.00157 -0.00157 1.93714 A10 1.88915 -0.00067 0.00000 0.00277 0.00277 1.89192 A11 1.85843 0.00073 0.00000 -0.00268 -0.00268 1.85575 A12 1.87445 -0.00001 0.00000 0.00009 0.00009 1.87454 D1 -1.46608 0.00214 0.00000 0.00000 0.00000 -1.46608 D2 0.65257 0.00102 0.00000 0.00449 0.00450 0.65707 D3 2.74625 0.00104 0.00000 0.00448 0.00448 2.75072 D4 0.65257 0.00102 0.00000 0.00449 0.00450 0.65707 D5 2.77123 -0.00010 0.00000 0.00899 0.00899 2.78022 D6 -1.41828 -0.00008 0.00000 0.00897 0.00897 -1.40931 D7 2.74624 0.00104 0.00000 0.00448 0.00448 2.75072 D8 -1.41829 -0.00008 0.00000 0.00897 0.00897 -1.40932 D9 0.67538 -0.00006 0.00000 0.00895 0.00895 0.68433 Item Value Threshold Converged? Maximum Force 0.000130 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.006604 0.001800 NO RMS Displacement 0.003028 0.001200 NO Predicted change in Energy=-2.998410D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.655341 -0.671731 1.649121 2 6 0 0.002264 0.005224 1.099017 3 6 0 1.425644 -0.005226 1.667991 4 1 0 1.522843 0.671732 2.519816 5 1 0 -0.436806 1.004395 1.119535 6 1 0 -0.006635 -0.334509 0.060145 7 1 0 1.729588 -1.004395 1.985520 8 1 0 2.148204 0.334511 0.921507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092394 0.000000 3 C 2.185196 1.532923 0.000000 4 H 2.703236 2.185192 1.092394 0.000000 5 H 1.771331 1.091579 2.188346 2.431394 0.000000 6 H 1.749109 1.093048 2.178307 3.066236 1.760686 7 H 2.431402 2.188348 1.091579 1.771332 3.078705 8 H 3.066236 2.178302 1.093047 1.749110 2.677729 6 7 8 6 H 0.000000 7 H 2.677739 0.000000 8 H 2.415132 1.760690 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.9003244 19.8917131 19.8211129 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1565177859 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.74D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000351 0.000792 0.000879 Rot= 1.000000 -0.000066 -0.000000 0.000165 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8569907722 A.U. after 6 cycles NFock= 6 Conv=0.38D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000747836 0.002275692 0.001906459 2 6 0.000740858 -0.003471933 -0.001908142 3 6 0.000778651 0.003471921 -0.001893169 4 1 -0.000772191 -0.002275743 0.001896535 5 1 -0.000000363 -0.000000271 -0.000000861 6 1 -0.000000982 0.000001589 -0.000000353 7 1 0.000001004 0.000000259 -0.000000641 8 1 0.000000859 -0.000001512 0.000000171 ------------------------------------------------------------------- Cartesian Forces: Max 0.003471933 RMS 0.001461072 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002419796 RMS 0.000712663 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 553 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.99D-06 DEPred=-3.00D-06 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 2.10D-02 DXNew= 5.0454D-01 6.2999D-02 Trust test= 9.98D-01 RLast= 2.10D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01313 0.05248 0.05354 0.05434 0.15952 Eigenvalues --- 0.16000 0.16000 0.16000 0.16138 0.16724 Eigenvalues --- 0.28273 0.34626 0.34636 0.34636 0.34636 Eigenvalues --- 0.34643 0.356001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.31304305D-02 Quartic linear search produced a step of -0.00008. Iteration 1 RMS(Cart)= 0.00001465 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06433 -0.00000 -0.00000 -0.00000 -0.00000 2.06433 R2 2.89680 0.00000 0.00000 0.00000 0.00000 2.89681 R3 2.06279 -0.00000 -0.00000 -0.00000 -0.00000 2.06278 R4 2.06556 -0.00000 -0.00000 -0.00000 -0.00000 2.06556 R5 2.06433 -0.00000 -0.00000 -0.00000 -0.00000 2.06432 R6 2.06279 -0.00000 -0.00000 -0.00000 -0.00000 2.06279 R7 2.06556 -0.00000 -0.00000 -0.00000 -0.00000 2.06556 A1 1.94747 -0.00001 0.00000 0.00003 0.00003 1.94750 A2 1.89192 -0.00079 -0.00000 -0.00000 -0.00000 1.89192 A3 1.85574 0.00083 0.00000 -0.00001 -0.00001 1.85574 A4 1.95277 -0.00043 -0.00000 -0.00000 -0.00000 1.95277 A5 1.93715 0.00044 0.00000 -0.00000 -0.00000 1.93715 A6 1.87454 0.00000 -0.00000 -0.00002 -0.00002 1.87452 A7 1.94746 -0.00001 0.00000 0.00003 0.00003 1.94749 A8 1.95277 -0.00043 -0.00000 -0.00000 -0.00000 1.95277 A9 1.93714 0.00044 0.00000 -0.00000 -0.00000 1.93714 A10 1.89192 -0.00079 -0.00000 -0.00000 -0.00000 1.89192 A11 1.85575 0.00083 0.00000 -0.00001 -0.00001 1.85574 A12 1.87454 0.00000 -0.00000 -0.00002 -0.00002 1.87452 D1 -1.46608 0.00242 -0.00000 0.00000 0.00000 -1.46608 D2 0.65707 0.00109 -0.00000 0.00002 0.00002 0.65708 D3 2.75072 0.00110 -0.00000 -0.00001 -0.00001 2.75071 D4 0.65707 0.00109 -0.00000 0.00002 0.00002 0.65709 D5 2.78022 -0.00024 -0.00000 0.00003 0.00003 2.78025 D6 -1.40931 -0.00023 -0.00000 0.00001 0.00001 -1.40931 D7 2.75072 0.00110 -0.00000 -0.00001 -0.00001 2.75071 D8 -1.40932 -0.00023 -0.00000 0.00001 0.00001 -1.40932 D9 0.68433 -0.00022 -0.00000 -0.00002 -0.00002 0.68431 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000043 0.001800 YES RMS Displacement 0.000015 0.001200 YES Predicted change in Energy=-7.286278D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0924 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5329 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0916 -DE/DX = 0.0 ! ! R4 R(2,6) 1.093 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0924 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0916 -DE/DX = 0.0 ! ! R7 R(3,8) 1.093 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.5819 -DE/DX = 0.0 ! ! A2 A(1,2,5) 108.3991 -DE/DX = -0.0008 ! ! A3 A(1,2,6) 106.3262 -DE/DX = 0.0008 ! ! A4 A(3,2,5) 111.8855 -DE/DX = -0.0004 ! ! A5 A(3,2,6) 110.9905 -DE/DX = 0.0004 ! ! A6 A(5,2,6) 107.403 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.5815 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.8856 -DE/DX = -0.0004 ! ! A9 A(2,3,8) 110.9902 -DE/DX = 0.0004 ! ! A10 A(4,3,7) 108.3991 -DE/DX = -0.0008 ! ! A11 A(4,3,8) 106.3264 -DE/DX = 0.0008 ! ! A12 A(7,3,8) 107.4034 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -84.0002 -DE/DX = 0.0024 ! ! D2 D(1,2,3,7) 37.6472 -DE/DX = 0.0011 ! ! D3 D(1,2,3,8) 157.6047 -DE/DX = 0.0011 ! ! D4 D(5,2,3,4) 37.6473 -DE/DX = 0.0011 ! ! D5 D(5,2,3,7) 159.2947 -DE/DX = -0.0002 ! ! D6 D(5,2,3,8) -80.7478 -DE/DX = -0.0002 ! ! D7 D(6,2,3,4) 157.6045 -DE/DX = 0.0011 ! ! D8 D(6,2,3,7) -80.7481 -DE/DX = -0.0002 ! ! D9 D(6,2,3,8) 39.2094 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00076363 RMS(Int)= 0.00126531 Iteration 2 RMS(Cart)= 0.00000132 RMS(Int)= 0.00126531 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126531 Iteration 1 RMS(Cart)= 0.00044891 RMS(Int)= 0.00074415 Iteration 2 RMS(Cart)= 0.00026401 RMS(Int)= 0.00082939 Iteration 3 RMS(Cart)= 0.00015529 RMS(Int)= 0.00094451 Iteration 4 RMS(Cart)= 0.00009134 RMS(Int)= 0.00102743 Iteration 5 RMS(Cart)= 0.00005373 RMS(Int)= 0.00108018 Iteration 6 RMS(Cart)= 0.00003161 RMS(Int)= 0.00111238 Iteration 7 RMS(Cart)= 0.00001859 RMS(Int)= 0.00113169 Iteration 8 RMS(Cart)= 0.00001094 RMS(Int)= 0.00114317 Iteration 9 RMS(Cart)= 0.00000643 RMS(Int)= 0.00114997 Iteration 10 RMS(Cart)= 0.00000379 RMS(Int)= 0.00115398 Iteration 11 RMS(Cart)= 0.00000223 RMS(Int)= 0.00115634 Iteration 12 RMS(Cart)= 0.00000131 RMS(Int)= 0.00115773 Iteration 13 RMS(Cart)= 0.00000077 RMS(Int)= 0.00115855 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.655326 -0.669804 1.651254 2 6 0 0.002623 0.004327 1.098102 3 6 0 1.426015 -0.004329 1.667080 4 1 0 1.521362 0.669806 2.521351 5 1 0 -0.436261 1.003565 1.119268 6 1 0 -0.007552 -0.335263 0.059194 7 1 0 1.729377 -1.003565 1.984951 8 1 0 2.149523 0.335265 0.921451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092395 0.000000 3 C 2.185197 1.532925 0.000000 4 H 2.699924 2.185193 1.092394 0.000000 5 H 1.769509 1.091579 2.187241 2.430950 0.000000 6 H 1.751052 1.093048 2.179434 3.067565 1.760684 7 H 2.430958 2.187243 1.091579 1.769510 3.077007 8 H 3.067565 2.179428 1.093047 1.751053 2.678066 6 7 8 6 H 0.000000 7 H 2.678076 0.000000 8 H 2.417864 1.760688 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.8989195 19.8856552 19.8270293 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1563755883 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.75D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000383 -0.000833 -0.000959 Rot= 1.000000 0.000070 0.000000 -0.000174 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8570387883 A.U. after 6 cycles NFock= 6 Conv=0.29D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000633018 0.002030938 0.001703079 2 6 0.000658791 -0.002910608 -0.001650076 3 6 0.000660224 0.002910604 -0.001649639 4 1 -0.000715186 -0.002030990 0.001670039 5 1 -0.000002193 0.000093803 -0.000163546 6 1 0.000000370 -0.000129889 0.000120546 7 1 0.000114474 -0.000093825 -0.000117236 8 1 -0.000083463 0.000129966 0.000086834 ------------------------------------------------------------------- Cartesian Forces: Max 0.002910608 RMS 0.001262315 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002112326 RMS 0.000625667 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 554 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01313 0.05265 0.05354 0.05417 0.15956 Eigenvalues --- 0.16000 0.16000 0.16000 0.16137 0.16725 Eigenvalues --- 0.28273 0.34626 0.34636 0.34636 0.34636 Eigenvalues --- 0.34643 0.356001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.94361377D-06 EMin= 1.31335271D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00301489 RMS(Int)= 0.00000731 Iteration 2 RMS(Cart)= 0.00000704 RMS(Int)= 0.00000154 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000154 Iteration 1 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000072 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06433 -0.00001 0.00000 0.00002 0.00002 2.06435 R2 2.89681 -0.00003 0.00000 -0.00030 -0.00030 2.89650 R3 2.06278 0.00008 0.00000 0.00004 0.00004 2.06282 R4 2.06556 -0.00007 0.00000 0.00001 0.00001 2.06557 R5 2.06433 -0.00001 0.00000 0.00002 0.00002 2.06435 R6 2.06279 0.00008 0.00000 0.00004 0.00004 2.06282 R7 2.06556 -0.00007 0.00000 0.00001 0.00001 2.06557 A1 1.94747 -0.00006 0.00000 -0.00009 -0.00009 1.94738 A2 1.88907 -0.00066 0.00000 0.00276 0.00276 1.89183 A3 1.85871 0.00072 0.00000 -0.00267 -0.00267 1.85604 A4 1.95121 -0.00030 0.00000 0.00139 0.00139 1.95260 A5 1.93872 0.00033 0.00000 -0.00156 -0.00156 1.93715 A6 1.87453 -0.00001 0.00000 0.00009 0.00009 1.87462 A7 1.94746 -0.00006 0.00000 -0.00009 -0.00009 1.94737 A8 1.95121 -0.00030 0.00000 0.00139 0.00139 1.95260 A9 1.93871 0.00033 0.00000 -0.00156 -0.00156 1.93715 A10 1.88907 -0.00066 0.00000 0.00276 0.00276 1.89183 A11 1.85871 0.00072 0.00000 -0.00267 -0.00267 1.85604 A12 1.87454 -0.00001 0.00000 0.00009 0.00009 1.87463 D1 -1.45736 0.00211 0.00000 0.00000 0.00000 -1.45735 D2 0.66101 0.00101 0.00000 0.00448 0.00448 0.66549 D3 2.75468 0.00103 0.00000 0.00446 0.00446 2.75914 D4 0.66101 0.00101 0.00000 0.00448 0.00448 0.66549 D5 2.77937 -0.00010 0.00000 0.00895 0.00895 2.78833 D6 -1.41014 -0.00008 0.00000 0.00893 0.00893 -1.40121 D7 2.75467 0.00103 0.00000 0.00446 0.00446 2.75913 D8 -1.41015 -0.00008 0.00000 0.00893 0.00893 -1.40121 D9 0.68352 -0.00006 0.00000 0.00892 0.00892 0.69244 Item Value Threshold Converged? Maximum Force 0.000130 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.006587 0.001800 NO RMS Displacement 0.003015 0.001200 NO Predicted change in Energy=-2.983748D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.656204 -0.668532 1.651905 2 6 0 0.002371 0.005180 1.098963 3 6 0 1.425604 -0.005181 1.667878 4 1 0 1.521549 0.668533 2.522428 5 1 0 -0.435101 1.005143 1.115783 6 1 0 -0.007057 -0.338470 0.061378 7 1 0 1.730939 -1.005143 1.981626 8 1 0 2.147659 0.338473 0.922691 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092407 0.000000 3 C 2.184997 1.532764 0.000000 4 H 2.699659 2.184992 1.092407 0.000000 5 H 1.771299 1.091600 2.188101 2.433194 0.000000 6 H 1.749317 1.093054 2.178174 3.067158 1.760763 7 H 2.433203 2.188103 1.091600 1.771300 3.079393 8 H 3.067158 2.178169 1.093053 1.749317 2.674394 6 7 8 6 H 0.000000 7 H 2.674404 0.000000 8 H 2.417213 1.760767 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.8927571 19.8951635 19.8253695 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1583789459 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.75D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000348 0.000792 0.000871 Rot= 1.000000 -0.000066 -0.000000 0.000165 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8570417650 A.U. after 6 cycles NFock= 6 Conv=0.38D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000736005 0.002259461 0.001876312 2 6 0.000729112 -0.003446978 -0.001877988 3 6 0.000766372 0.003446966 -0.001863219 4 1 -0.000759992 -0.002259512 0.001866549 5 1 -0.000000363 -0.000000278 -0.000000858 6 1 -0.000000968 0.000001569 -0.000000348 7 1 0.000000993 0.000000266 -0.000000629 8 1 0.000000851 -0.000001493 0.000000180 ------------------------------------------------------------------- Cartesian Forces: Max 0.003446978 RMS 0.001446476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002393120 RMS 0.000704830 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 554 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.98D-06 DEPred=-2.98D-06 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 2.09D-02 DXNew= 5.0454D-01 6.2750D-02 Trust test= 9.98D-01 RLast= 2.09D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01317 0.05250 0.05355 0.05433 0.15953 Eigenvalues --- 0.16000 0.16000 0.16000 0.16138 0.16725 Eigenvalues --- 0.28273 0.34626 0.34636 0.34636 0.34636 Eigenvalues --- 0.34643 0.355991000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.31660893D-02 Quartic linear search produced a step of -0.00006. Iteration 1 RMS(Cart)= 0.00001449 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06435 -0.00000 -0.00000 -0.00000 -0.00000 2.06435 R2 2.89650 0.00000 0.00000 0.00000 0.00000 2.89651 R3 2.06282 -0.00000 -0.00000 -0.00000 -0.00000 2.06282 R4 2.06557 -0.00000 -0.00000 -0.00000 -0.00000 2.06557 R5 2.06435 -0.00000 -0.00000 -0.00000 -0.00000 2.06435 R6 2.06282 -0.00000 -0.00000 -0.00000 -0.00000 2.06282 R7 2.06557 -0.00000 -0.00000 -0.00000 -0.00000 2.06557 A1 1.94738 -0.00001 0.00000 0.00003 0.00003 1.94740 A2 1.89183 -0.00078 -0.00000 -0.00000 -0.00000 1.89182 A3 1.85604 0.00082 0.00000 -0.00001 -0.00001 1.85603 A4 1.95260 -0.00043 -0.00000 -0.00000 -0.00000 1.95260 A5 1.93715 0.00043 0.00000 -0.00000 -0.00000 1.93715 A6 1.87462 0.00000 -0.00000 -0.00002 -0.00002 1.87460 A7 1.94737 -0.00001 0.00000 0.00003 0.00003 1.94740 A8 1.95260 -0.00043 -0.00000 -0.00000 -0.00000 1.95260 A9 1.93715 0.00043 0.00000 -0.00000 -0.00000 1.93715 A10 1.89183 -0.00078 -0.00000 -0.00000 -0.00000 1.89183 A11 1.85604 0.00082 0.00000 -0.00001 -0.00001 1.85603 A12 1.87463 0.00000 -0.00000 -0.00002 -0.00002 1.87461 D1 -1.45735 0.00239 -0.00000 0.00000 0.00000 -1.45735 D2 0.66549 0.00108 -0.00000 0.00002 0.00002 0.66550 D3 2.75914 0.00109 -0.00000 -0.00001 -0.00001 2.75913 D4 0.66549 0.00108 -0.00000 0.00002 0.00002 0.66550 D5 2.78833 -0.00024 -0.00000 0.00003 0.00003 2.78836 D6 -1.40121 -0.00023 -0.00000 0.00001 0.00001 -1.40120 D7 2.75913 0.00109 -0.00000 -0.00001 -0.00001 2.75912 D8 -1.40121 -0.00023 -0.00000 0.00001 0.00001 -1.40121 D9 0.69244 -0.00022 -0.00000 -0.00002 -0.00002 0.69242 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000043 0.001800 YES RMS Displacement 0.000014 0.001200 YES Predicted change in Energy=-7.208402D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0924 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5328 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0916 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0931 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0924 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0916 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0931 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.5765 -DE/DX = 0.0 ! ! A2 A(1,2,5) 108.3937 -DE/DX = -0.0008 ! ! A3 A(1,2,6) 106.3431 -DE/DX = 0.0008 ! ! A4 A(3,2,5) 111.8759 -DE/DX = -0.0004 ! ! A5 A(3,2,6) 110.9908 -DE/DX = 0.0004 ! ! A6 A(5,2,6) 107.4079 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.5761 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.876 -DE/DX = -0.0004 ! ! A9 A(2,3,8) 110.9904 -DE/DX = 0.0004 ! ! A10 A(4,3,7) 108.3938 -DE/DX = -0.0008 ! ! A11 A(4,3,8) 106.3432 -DE/DX = 0.0008 ! ! A12 A(7,3,8) 107.4083 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -83.5002 -DE/DX = 0.0024 ! ! D2 D(1,2,3,7) 38.1296 -DE/DX = 0.0011 ! ! D3 D(1,2,3,8) 158.087 -DE/DX = 0.0011 ! ! D4 D(5,2,3,4) 38.1297 -DE/DX = 0.0011 ! ! D5 D(5,2,3,7) 159.7594 -DE/DX = -0.0002 ! ! D6 D(5,2,3,8) -80.2832 -DE/DX = -0.0002 ! ! D7 D(6,2,3,4) 158.0867 -DE/DX = 0.0011 ! ! D8 D(6,2,3,7) -80.2836 -DE/DX = -0.0002 ! ! D9 D(6,2,3,8) 39.6738 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00076286 RMS(Int)= 0.00126534 Iteration 2 RMS(Cart)= 0.00000133 RMS(Int)= 0.00126534 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126534 Iteration 1 RMS(Cart)= 0.00044848 RMS(Int)= 0.00074420 Iteration 2 RMS(Cart)= 0.00026377 RMS(Int)= 0.00082944 Iteration 3 RMS(Cart)= 0.00015515 RMS(Int)= 0.00094458 Iteration 4 RMS(Cart)= 0.00009127 RMS(Int)= 0.00102751 Iteration 5 RMS(Cart)= 0.00005369 RMS(Int)= 0.00108028 Iteration 6 RMS(Cart)= 0.00003158 RMS(Int)= 0.00111249 Iteration 7 RMS(Cart)= 0.00001858 RMS(Int)= 0.00113180 Iteration 8 RMS(Cart)= 0.00001093 RMS(Int)= 0.00114329 Iteration 9 RMS(Cart)= 0.00000643 RMS(Int)= 0.00115008 Iteration 10 RMS(Cart)= 0.00000378 RMS(Int)= 0.00115409 Iteration 11 RMS(Cart)= 0.00000223 RMS(Int)= 0.00115646 Iteration 12 RMS(Cart)= 0.00000131 RMS(Int)= 0.00115785 Iteration 13 RMS(Cart)= 0.00000077 RMS(Int)= 0.00115867 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.656186 -0.666597 1.654029 2 6 0 0.002728 0.004279 1.098052 3 6 0 1.425973 -0.004281 1.666972 4 1 0 1.520072 0.666599 2.523954 5 1 0 -0.434562 1.004310 1.115516 6 1 0 -0.007969 -0.339228 0.060432 7 1 0 1.730733 -1.004310 1.981062 8 1 0 2.148972 0.339230 0.922635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092407 0.000000 3 C 2.184998 1.532765 0.000000 4 H 2.696346 2.184993 1.092407 0.000000 5 H 1.769476 1.091599 2.186996 2.432764 0.000000 6 H 1.751259 1.093054 2.179300 3.068475 1.760761 7 H 2.432772 2.186998 1.091600 1.769477 3.077698 8 H 3.068475 2.179295 1.093053 1.751260 2.674731 6 7 8 6 H 0.000000 7 H 2.674741 0.000000 8 H 2.419937 1.760765 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.8913705 19.8891081 19.8312827 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1582378358 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.75D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000381 -0.000836 -0.000954 Rot= 1.000000 0.000070 0.000000 -0.000175 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8570892181 A.U. after 6 cycles NFock= 6 Conv=0.29D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000621566 0.002013536 0.001673933 2 6 0.000647460 -0.002883516 -0.001621370 3 6 0.000648642 0.002883510 -0.001621027 4 1 -0.000703402 -0.002013587 0.001641040 5 1 -0.000002347 0.000093207 -0.000163753 6 1 0.000000175 -0.000129246 0.000121077 7 1 0.000114721 -0.000093228 -0.000117268 8 1 -0.000083683 0.000129323 0.000087368 ------------------------------------------------------------------- Cartesian Forces: Max 0.002883516 RMS 0.001247409 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002085555 RMS 0.000617848 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 555 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01317 0.05267 0.05355 0.05417 0.15957 Eigenvalues --- 0.16000 0.16000 0.16000 0.16137 0.16725 Eigenvalues --- 0.28273 0.34626 0.34636 0.34636 0.34636 Eigenvalues --- 0.34643 0.355991000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.91504839D-06 EMin= 1.31692146D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00300214 RMS(Int)= 0.00000724 Iteration 2 RMS(Cart)= 0.00000698 RMS(Int)= 0.00000153 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000153 Iteration 1 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000072 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06435 -0.00001 0.00000 0.00002 0.00002 2.06437 R2 2.89651 -0.00003 0.00000 -0.00030 -0.00030 2.89621 R3 2.06282 0.00008 0.00000 0.00004 0.00004 2.06286 R4 2.06557 -0.00007 0.00000 0.00001 0.00001 2.06558 R5 2.06435 -0.00001 0.00000 0.00002 0.00002 2.06437 R6 2.06282 0.00008 0.00000 0.00004 0.00004 2.06286 R7 2.06557 -0.00007 0.00000 0.00001 0.00001 2.06558 A1 1.94738 -0.00006 0.00000 -0.00009 -0.00009 1.94728 A2 1.88898 -0.00066 0.00000 0.00275 0.00275 1.89172 A3 1.85900 0.00071 0.00000 -0.00266 -0.00266 1.85634 A4 1.95104 -0.00029 0.00000 0.00139 0.00139 1.95243 A5 1.93872 0.00033 0.00000 -0.00156 -0.00156 1.93717 A6 1.87462 -0.00001 0.00000 0.00009 0.00009 1.87470 A7 1.94737 -0.00006 0.00000 -0.00009 -0.00009 1.94727 A8 1.95105 -0.00029 0.00000 0.00139 0.00139 1.95243 A9 1.93872 0.00033 0.00000 -0.00156 -0.00156 1.93716 A10 1.88898 -0.00066 0.00000 0.00275 0.00275 1.89172 A11 1.85901 0.00071 0.00000 -0.00266 -0.00266 1.85634 A12 1.87462 -0.00001 0.00000 0.00009 0.00009 1.87471 D1 -1.44863 0.00209 0.00000 0.00000 0.00000 -1.44863 D2 0.66943 0.00099 0.00000 0.00446 0.00446 0.67389 D3 2.76310 0.00101 0.00000 0.00444 0.00444 2.76754 D4 0.66943 0.00099 0.00000 0.00446 0.00446 0.67389 D5 2.78749 -0.00010 0.00000 0.00891 0.00892 2.79640 D6 -1.40203 -0.00008 0.00000 0.00890 0.00890 -1.39313 D7 2.76309 0.00101 0.00000 0.00444 0.00444 2.76753 D8 -1.40204 -0.00008 0.00000 0.00890 0.00890 -1.39314 D9 0.69163 -0.00006 0.00000 0.00888 0.00888 0.70051 Item Value Threshold Converged? Maximum Force 0.000130 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.006569 0.001800 NO RMS Displacement 0.003002 0.001200 NO Predicted change in Energy=-2.969335D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.657059 -0.665324 1.654674 2 6 0 0.002478 0.005133 1.098905 3 6 0 1.425566 -0.005134 1.667762 4 1 0 1.520260 0.665326 2.525023 5 1 0 -0.433402 1.005868 1.112040 6 1 0 -0.007488 -0.342414 0.062617 7 1 0 1.732289 -1.005868 1.977744 8 1 0 2.147117 0.342416 0.923886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092420 0.000000 3 C 2.184800 1.532606 0.000000 4 H 2.696081 2.184794 1.092419 0.000000 5 H 1.771259 1.091621 2.187856 2.435012 0.000000 6 H 1.749530 1.093060 2.178047 3.068060 1.760839 7 H 2.435021 2.187858 1.091621 1.771259 3.080056 8 H 3.068060 2.178042 1.093059 1.749531 2.671077 6 7 8 6 H 0.000000 7 H 2.671087 0.000000 8 H 2.419318 1.760843 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.8852854 19.8985373 19.8295970 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1602140321 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.75D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000345 0.000793 0.000863 Rot= 1.000000 -0.000066 -0.000000 0.000166 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8570921805 A.U. after 6 cycles NFock= 6 Conv=0.38D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000723802 0.002241601 0.001845185 2 6 0.000717000 -0.003419540 -0.001846851 3 6 0.000753679 0.003419527 -0.001832305 4 1 -0.000747389 -0.002241653 0.001835596 5 1 -0.000000361 -0.000000285 -0.000000855 6 1 -0.000000953 0.000001549 -0.000000344 7 1 0.000000983 0.000000274 -0.000000616 8 1 0.000000842 -0.000001474 0.000000190 ------------------------------------------------------------------- Cartesian Forces: Max 0.003419540 RMS 0.001430954 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002364979 RMS 0.000696566 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 555 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.96D-06 DEPred=-2.97D-06 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 2.08D-02 DXNew= 5.0454D-01 6.2505D-02 Trust test= 9.98D-01 RLast= 2.08D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01320 0.05252 0.05356 0.05433 0.15954 Eigenvalues --- 0.16000 0.16000 0.16000 0.16138 0.16726 Eigenvalues --- 0.28274 0.34626 0.34636 0.34636 0.34636 Eigenvalues --- 0.34643 0.355991000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.32013978D-02 Quartic linear search produced a step of -0.00003. Iteration 1 RMS(Cart)= 0.00001432 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06437 -0.00000 -0.00000 -0.00000 -0.00000 2.06437 R2 2.89621 0.00000 0.00000 0.00000 0.00000 2.89621 R3 2.06286 -0.00000 -0.00000 -0.00000 -0.00000 2.06286 R4 2.06558 -0.00000 -0.00000 -0.00000 -0.00000 2.06558 R5 2.06437 -0.00000 -0.00000 -0.00000 -0.00000 2.06437 R6 2.06286 -0.00000 -0.00000 -0.00000 -0.00000 2.06286 R7 2.06558 -0.00000 -0.00000 -0.00000 -0.00000 2.06558 A1 1.94728 -0.00001 0.00000 0.00003 0.00003 1.94731 A2 1.89172 -0.00077 -0.00000 -0.00000 -0.00000 1.89172 A3 1.85634 0.00081 0.00000 -0.00001 -0.00001 1.85633 A4 1.95243 -0.00042 -0.00000 -0.00000 -0.00000 1.95243 A5 1.93717 0.00043 0.00000 -0.00000 -0.00000 1.93717 A6 1.87470 0.00000 -0.00000 -0.00002 -0.00002 1.87469 A7 1.94727 -0.00001 0.00000 0.00003 0.00003 1.94730 A8 1.95243 -0.00042 -0.00000 -0.00000 -0.00000 1.95243 A9 1.93716 0.00043 0.00000 -0.00000 -0.00000 1.93716 A10 1.89172 -0.00077 -0.00000 -0.00000 -0.00000 1.89172 A11 1.85634 0.00081 0.00000 -0.00001 -0.00001 1.85634 A12 1.87471 0.00000 -0.00000 -0.00002 -0.00002 1.87469 D1 -1.44863 0.00236 -0.00000 0.00000 0.00000 -1.44863 D2 0.67389 0.00106 -0.00000 0.00002 0.00002 0.67390 D3 2.76754 0.00108 -0.00000 -0.00001 -0.00001 2.76753 D4 0.67389 0.00106 -0.00000 0.00002 0.00002 0.67390 D5 2.79640 -0.00024 -0.00000 0.00003 0.00003 2.79643 D6 -1.39313 -0.00023 -0.00000 0.00001 0.00001 -1.39313 D7 2.76753 0.00108 -0.00000 -0.00001 -0.00001 2.76752 D8 -1.39314 -0.00023 -0.00000 0.00001 0.00001 -1.39313 D9 0.70051 -0.00021 -0.00000 -0.00002 -0.00002 0.70049 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000042 0.001800 YES RMS Displacement 0.000014 0.001200 YES Predicted change in Energy=-7.126191D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0924 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5326 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0916 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0931 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0924 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0916 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0931 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.571 -DE/DX = 0.0 ! ! A2 A(1,2,5) 108.3877 -DE/DX = -0.0008 ! ! A3 A(1,2,6) 106.3605 -DE/DX = 0.0008 ! ! A4 A(3,2,5) 111.8661 -DE/DX = -0.0004 ! ! A5 A(3,2,6) 110.9914 -DE/DX = 0.0004 ! ! A6 A(5,2,6) 107.4127 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.5706 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.8662 -DE/DX = -0.0004 ! ! A9 A(2,3,8) 110.991 -DE/DX = 0.0004 ! ! A10 A(4,3,7) 108.3877 -DE/DX = -0.0008 ! ! A11 A(4,3,8) 106.3606 -DE/DX = 0.0008 ! ! A12 A(7,3,8) 107.4131 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -83.0002 -DE/DX = 0.0024 ! ! D2 D(1,2,3,7) 38.6109 -DE/DX = 0.0011 ! ! D3 D(1,2,3,8) 158.5683 -DE/DX = 0.0011 ! ! D4 D(5,2,3,4) 38.611 -DE/DX = 0.0011 ! ! D5 D(5,2,3,7) 160.222 -DE/DX = -0.0002 ! ! D6 D(5,2,3,8) -79.8206 -DE/DX = -0.0002 ! ! D7 D(6,2,3,4) 158.568 -DE/DX = 0.0011 ! ! D8 D(6,2,3,7) -79.821 -DE/DX = -0.0002 ! ! D9 D(6,2,3,8) 40.1364 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00076209 RMS(Int)= 0.00126537 Iteration 2 RMS(Cart)= 0.00000133 RMS(Int)= 0.00126537 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126537 Iteration 1 RMS(Cart)= 0.00044805 RMS(Int)= 0.00074426 Iteration 2 RMS(Cart)= 0.00026353 RMS(Int)= 0.00082950 Iteration 3 RMS(Cart)= 0.00015502 RMS(Int)= 0.00094465 Iteration 4 RMS(Cart)= 0.00009119 RMS(Int)= 0.00102759 Iteration 5 RMS(Cart)= 0.00005365 RMS(Int)= 0.00108037 Iteration 6 RMS(Cart)= 0.00003156 RMS(Int)= 0.00111259 Iteration 7 RMS(Cart)= 0.00001857 RMS(Int)= 0.00113191 Iteration 8 RMS(Cart)= 0.00001092 RMS(Int)= 0.00114340 Iteration 9 RMS(Cart)= 0.00000643 RMS(Int)= 0.00115020 Iteration 10 RMS(Cart)= 0.00000378 RMS(Int)= 0.00115421 Iteration 11 RMS(Cart)= 0.00000222 RMS(Int)= 0.00115658 Iteration 12 RMS(Cart)= 0.00000131 RMS(Int)= 0.00115797 Iteration 13 RMS(Cart)= 0.00000077 RMS(Int)= 0.00115879 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.657038 -0.663382 1.656789 2 6 0 0.002834 0.004229 1.097999 3 6 0 1.425933 -0.004230 1.666860 4 1 0 1.518787 0.663383 2.526541 5 1 0 -0.432869 1.005032 1.111774 6 1 0 -0.008395 -0.343175 0.061676 7 1 0 1.732086 -1.005033 1.977183 8 1 0 2.148423 0.343177 0.923830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092420 0.000000 3 C 2.184800 1.532608 0.000000 4 H 2.692766 2.184795 1.092420 0.000000 5 H 1.769435 1.091620 2.186751 2.434595 0.000000 6 H 1.751472 1.093060 2.179174 3.069366 1.760837 7 H 2.434604 2.186753 1.091621 1.769436 3.078365 8 H 3.069366 2.179168 1.093059 1.751473 2.671413 6 7 8 6 H 0.000000 7 H 2.671423 0.000000 8 H 2.422035 1.760841 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.8839182 19.8924849 19.8355066 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1600740995 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.75D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000380 -0.000839 -0.000949 Rot= 1.000000 0.000070 0.000000 -0.000175 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8571390396 A.U. after 6 cycles NFock= 6 Conv=0.29D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000609751 0.001994511 0.001643815 2 6 0.000635753 -0.002853962 -0.001591688 3 6 0.000636660 0.002853955 -0.001591448 4 1 -0.000691213 -0.001994560 0.001611087 5 1 -0.000002500 0.000092613 -0.000163962 6 1 -0.000000019 -0.000128603 0.000121601 7 1 0.000114968 -0.000092634 -0.000117303 8 1 -0.000083898 0.000128680 0.000087897 ------------------------------------------------------------------- Cartesian Forces: Max 0.002853962 RMS 0.001231584 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002057322 RMS 0.000609601 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 556 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01320 0.05269 0.05356 0.05417 0.15957 Eigenvalues --- 0.16000 0.16000 0.16000 0.16137 0.16726 Eigenvalues --- 0.28274 0.34626 0.34636 0.34636 0.34636 Eigenvalues --- 0.34643 0.355991000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.88700380D-06 EMin= 1.32045504D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00298959 RMS(Int)= 0.00000718 Iteration 2 RMS(Cart)= 0.00000692 RMS(Int)= 0.00000152 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000152 Iteration 1 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000072 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06438 -0.00001 0.00000 0.00002 0.00002 2.06440 R2 2.89621 -0.00003 0.00000 -0.00030 -0.00030 2.89591 R3 2.06286 0.00008 0.00000 0.00004 0.00004 2.06290 R4 2.06558 -0.00007 0.00000 0.00001 0.00001 2.06559 R5 2.06437 -0.00001 0.00000 0.00002 0.00002 2.06440 R6 2.06286 0.00008 0.00000 0.00004 0.00004 2.06290 R7 2.06558 -0.00007 0.00000 0.00001 0.00001 2.06559 A1 1.94728 -0.00006 0.00000 -0.00009 -0.00009 1.94718 A2 1.88887 -0.00065 0.00000 0.00274 0.00273 1.89160 A3 1.85931 0.00070 0.00000 -0.00265 -0.00265 1.85665 A4 1.95087 -0.00029 0.00000 0.00139 0.00138 1.95226 A5 1.93873 0.00032 0.00000 -0.00155 -0.00155 1.93718 A6 1.87470 -0.00001 0.00000 0.00009 0.00009 1.87479 A7 1.94727 -0.00006 0.00000 -0.00009 -0.00010 1.94718 A8 1.95088 -0.00029 0.00000 0.00139 0.00138 1.95226 A9 1.93873 0.00032 0.00000 -0.00155 -0.00155 1.93718 A10 1.88887 -0.00065 0.00000 0.00274 0.00273 1.89161 A11 1.85931 0.00070 0.00000 -0.00265 -0.00265 1.85666 A12 1.87471 -0.00001 0.00000 0.00009 0.00009 1.87479 D1 -1.43990 0.00206 0.00000 0.00000 0.00000 -1.43990 D2 0.67783 0.00098 0.00000 0.00444 0.00444 0.68227 D3 2.77150 0.00100 0.00000 0.00443 0.00443 2.77592 D4 0.67783 0.00098 0.00000 0.00444 0.00444 0.68227 D5 2.79556 -0.00009 0.00000 0.00888 0.00888 2.80444 D6 -1.39396 -0.00008 0.00000 0.00886 0.00886 -1.38509 D7 2.77149 0.00100 0.00000 0.00443 0.00443 2.77592 D8 -1.39396 -0.00008 0.00000 0.00886 0.00886 -1.38510 D9 0.69970 -0.00006 0.00000 0.00885 0.00885 0.70855 Item Value Threshold Converged? Maximum Force 0.000130 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.006552 0.001800 NO RMS Displacement 0.002990 0.001200 NO Predicted change in Energy=-2.955174D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.657906 -0.662109 1.657427 2 6 0 0.002586 0.005082 1.098844 3 6 0 1.425530 -0.005084 1.667643 4 1 0 1.518975 0.662110 2.527601 5 1 0 -0.431711 1.006570 1.108306 6 1 0 -0.007928 -0.346340 0.063864 7 1 0 1.733637 -1.006571 1.973873 8 1 0 2.146576 0.346342 0.925093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092432 0.000000 3 C 2.184603 1.532451 0.000000 4 H 2.692502 2.184598 1.092432 0.000000 5 H 1.771211 1.091642 2.187612 2.436847 0.000000 6 H 1.749750 1.093065 2.177927 3.068942 1.760914 7 H 2.436856 2.187614 1.091642 1.771212 3.080694 8 H 3.068942 2.177922 1.093064 1.749751 2.667777 6 7 8 6 H 0.000000 7 H 2.667787 0.000000 8 H 2.421448 1.760918 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.8779135 19.9018331 19.8337930 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1620221323 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.75D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000342 0.000793 0.000855 Rot= 1.000000 -0.000066 -0.000000 0.000166 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8571419879 A.U. after 6 cycles NFock= 6 Conv=0.37D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000711241 0.002222124 0.001813118 2 6 0.000704540 -0.003389634 -0.001814771 3 6 0.000740590 0.003389621 -0.001800467 4 1 -0.000734397 -0.002222175 0.001803715 5 1 -0.000000359 -0.000000292 -0.000000851 6 1 -0.000000937 0.000001528 -0.000000339 7 1 0.000000972 0.000000281 -0.000000603 8 1 0.000000833 -0.000001454 0.000000199 ------------------------------------------------------------------- Cartesian Forces: Max 0.003389634 RMS 0.001414522 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002335399 RMS 0.000687877 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 556 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.95D-06 DEPred=-2.96D-06 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 2.08D-02 DXNew= 5.0454D-01 6.2264D-02 Trust test= 9.98D-01 RLast= 2.08D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01324 0.05254 0.05357 0.05433 0.15954 Eigenvalues --- 0.16000 0.16000 0.16000 0.16138 0.16726 Eigenvalues --- 0.28275 0.34626 0.34636 0.34636 0.34636 Eigenvalues --- 0.34643 0.355981000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.32363373D-02 Quartic linear search produced a step of -0.00001. Iteration 1 RMS(Cart)= 0.00001414 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06440 -0.00000 -0.00000 -0.00000 -0.00000 2.06440 R2 2.89591 0.00000 0.00000 0.00000 0.00000 2.89592 R3 2.06290 -0.00000 -0.00000 -0.00000 -0.00000 2.06290 R4 2.06559 -0.00000 -0.00000 -0.00000 -0.00000 2.06559 R5 2.06440 -0.00000 -0.00000 -0.00000 -0.00000 2.06440 R6 2.06290 -0.00000 -0.00000 -0.00000 -0.00000 2.06290 R7 2.06559 -0.00000 -0.00000 -0.00000 -0.00000 2.06559 A1 1.94718 -0.00001 0.00000 0.00003 0.00003 1.94721 A2 1.89160 -0.00076 -0.00000 -0.00000 -0.00000 1.89160 A3 1.85665 0.00080 0.00000 -0.00001 -0.00001 1.85665 A4 1.95226 -0.00042 -0.00000 -0.00000 -0.00000 1.95226 A5 1.93718 0.00042 0.00000 -0.00000 -0.00000 1.93718 A6 1.87479 0.00000 -0.00000 -0.00002 -0.00002 1.87477 A7 1.94718 -0.00001 0.00000 0.00003 0.00003 1.94720 A8 1.95226 -0.00042 -0.00000 -0.00000 -0.00000 1.95226 A9 1.93718 0.00042 0.00000 -0.00000 -0.00000 1.93718 A10 1.89161 -0.00076 -0.00000 -0.00000 -0.00000 1.89160 A11 1.85666 0.00080 0.00000 -0.00001 -0.00001 1.85665 A12 1.87479 0.00000 -0.00000 -0.00002 -0.00002 1.87478 D1 -1.43990 0.00234 -0.00000 0.00000 0.00000 -1.43990 D2 0.68227 0.00105 -0.00000 0.00002 0.00002 0.68229 D3 2.77592 0.00106 -0.00000 -0.00001 -0.00001 2.77591 D4 0.68227 0.00105 -0.00000 0.00002 0.00002 0.68229 D5 2.80444 -0.00023 -0.00000 0.00003 0.00003 2.80447 D6 -1.38509 -0.00022 -0.00000 0.00001 0.00001 -1.38509 D7 2.77592 0.00106 -0.00000 -0.00001 -0.00001 2.77591 D8 -1.38510 -0.00022 -0.00000 0.00001 0.00001 -1.38509 D9 0.70855 -0.00021 -0.00000 -0.00002 -0.00002 0.70853 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000042 0.001800 YES RMS Displacement 0.000014 0.001200 YES Predicted change in Energy=-7.039708D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0924 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5325 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0916 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0931 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0924 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0916 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0931 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.5655 -DE/DX = 0.0 ! ! A2 A(1,2,5) 108.3809 -DE/DX = -0.0008 ! ! A3 A(1,2,6) 106.3784 -DE/DX = 0.0008 ! ! A4 A(3,2,5) 111.8562 -DE/DX = -0.0004 ! ! A5 A(3,2,6) 110.9924 -DE/DX = 0.0004 ! ! A6 A(5,2,6) 107.4174 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.5651 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.8563 -DE/DX = -0.0004 ! ! A9 A(2,3,8) 110.992 -DE/DX = 0.0004 ! ! A10 A(4,3,7) 108.381 -DE/DX = -0.0008 ! ! A11 A(4,3,8) 106.3786 -DE/DX = 0.0008 ! ! A12 A(7,3,8) 107.4178 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -82.5002 -DE/DX = 0.0023 ! ! D2 D(1,2,3,7) 39.0912 -DE/DX = 0.0011 ! ! D3 D(1,2,3,8) 159.0486 -DE/DX = 0.0011 ! ! D4 D(5,2,3,4) 39.0913 -DE/DX = 0.0011 ! ! D5 D(5,2,3,7) 160.6826 -DE/DX = -0.0002 ! ! D6 D(5,2,3,8) -79.3599 -DE/DX = -0.0002 ! ! D7 D(6,2,3,4) 159.0483 -DE/DX = 0.0011 ! ! D8 D(6,2,3,7) -79.3603 -DE/DX = -0.0002 ! ! D9 D(6,2,3,8) 40.5971 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00076132 RMS(Int)= 0.00126540 Iteration 2 RMS(Cart)= 0.00000133 RMS(Int)= 0.00126540 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126540 Iteration 1 RMS(Cart)= 0.00044761 RMS(Int)= 0.00074431 Iteration 2 RMS(Cart)= 0.00026329 RMS(Int)= 0.00082956 Iteration 3 RMS(Cart)= 0.00015488 RMS(Int)= 0.00094472 Iteration 4 RMS(Cart)= 0.00009112 RMS(Int)= 0.00102767 Iteration 5 RMS(Cart)= 0.00005361 RMS(Int)= 0.00108047 Iteration 6 RMS(Cart)= 0.00003154 RMS(Int)= 0.00111269 Iteration 7 RMS(Cart)= 0.00001856 RMS(Int)= 0.00113202 Iteration 8 RMS(Cart)= 0.00001092 RMS(Int)= 0.00114351 Iteration 9 RMS(Cart)= 0.00000642 RMS(Int)= 0.00115031 Iteration 10 RMS(Cart)= 0.00000378 RMS(Int)= 0.00115433 Iteration 11 RMS(Cart)= 0.00000222 RMS(Int)= 0.00115670 Iteration 12 RMS(Cart)= 0.00000131 RMS(Int)= 0.00115809 Iteration 13 RMS(Cart)= 0.00000077 RMS(Int)= 0.00115891 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.657882 -0.660158 1.659533 2 6 0 0.002940 0.004175 1.097942 3 6 0 1.425896 -0.004177 1.666746 4 1 0 1.517507 0.660160 2.529111 5 1 0 -0.431183 1.005732 1.108040 6 1 0 -0.008830 -0.347104 0.062927 7 1 0 1.733439 -1.005732 1.973316 8 1 0 2.147876 0.347106 0.925036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092433 0.000000 3 C 2.184604 1.532453 0.000000 4 H 2.689186 2.184599 1.092433 0.000000 5 H 1.769386 1.091642 2.186507 2.436443 0.000000 6 H 1.751691 1.093065 2.179053 3.070236 1.760912 7 H 2.436452 2.186509 1.091642 1.769387 3.079006 8 H 3.070236 2.179048 1.093064 1.751692 2.668113 6 7 8 6 H 0.000000 7 H 2.668123 0.000000 8 H 2.424158 1.760915 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.8765667 19.8957843 19.8396986 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1618834643 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.75D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000378 -0.000842 -0.000945 Rot= 1.000000 0.000070 0.000000 -0.000176 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8571882223 A.U. after 6 cycles NFock= 6 Conv=0.29D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000597588 0.001973871 0.001612765 2 6 0.000623685 -0.002821964 -0.001561069 3 6 0.000624294 0.002821956 -0.001560940 4 1 -0.000678633 -0.001973919 0.001580218 5 1 -0.000002651 0.000092022 -0.000164173 6 1 -0.000000211 -0.000127962 0.000122117 7 1 0.000115215 -0.000092042 -0.000117339 8 1 -0.000084110 0.000128038 0.000088421 ------------------------------------------------------------------- Cartesian Forces: Max 0.002821964 RMS 0.001214854 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002027652 RMS 0.000600934 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 557 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01324 0.05271 0.05357 0.05417 0.15958 Eigenvalues --- 0.16000 0.16000 0.16000 0.16137 0.16727 Eigenvalues --- 0.28275 0.34626 0.34636 0.34636 0.34636 Eigenvalues --- 0.34643 0.355981000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.85948721D-06 EMin= 1.32395160D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00297725 RMS(Int)= 0.00000712 Iteration 2 RMS(Cart)= 0.00000687 RMS(Int)= 0.00000151 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000151 Iteration 1 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000072 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06440 -0.00001 0.00000 0.00002 0.00002 2.06442 R2 2.89592 -0.00003 0.00000 -0.00029 -0.00029 2.89562 R3 2.06290 0.00008 0.00000 0.00004 0.00004 2.06294 R4 2.06559 -0.00007 0.00000 0.00001 0.00001 2.06560 R5 2.06440 -0.00001 0.00000 0.00002 0.00002 2.06442 R6 2.06290 0.00008 0.00000 0.00004 0.00004 2.06295 R7 2.06559 -0.00007 0.00000 0.00001 0.00001 2.06560 A1 1.94718 -0.00006 0.00000 -0.00009 -0.00010 1.94709 A2 1.88875 -0.00064 0.00000 0.00273 0.00272 1.89147 A3 1.85962 0.00069 0.00000 -0.00264 -0.00264 1.85698 A4 1.95070 -0.00028 0.00000 0.00138 0.00138 1.95208 A5 1.93875 0.00032 0.00000 -0.00154 -0.00154 1.93721 A6 1.87478 -0.00001 0.00000 0.00008 0.00008 1.87487 A7 1.94718 -0.00006 0.00000 -0.00009 -0.00010 1.94708 A8 1.95070 -0.00028 0.00000 0.00138 0.00138 1.95209 A9 1.93874 0.00032 0.00000 -0.00154 -0.00154 1.93720 A10 1.88875 -0.00064 0.00000 0.00273 0.00272 1.89148 A11 1.85962 0.00069 0.00000 -0.00264 -0.00264 1.85698 A12 1.87479 -0.00001 0.00000 0.00008 0.00008 1.87488 D1 -1.43118 0.00203 0.00000 0.00000 0.00000 -1.43117 D2 0.68621 0.00097 0.00000 0.00442 0.00442 0.69064 D3 2.77988 0.00099 0.00000 0.00441 0.00441 2.78429 D4 0.68621 0.00097 0.00000 0.00442 0.00442 0.69064 D5 2.80360 -0.00009 0.00000 0.00884 0.00885 2.81245 D6 -1.38592 -0.00007 0.00000 0.00883 0.00883 -1.37709 D7 2.77987 0.00099 0.00000 0.00441 0.00441 2.78428 D8 -1.38592 -0.00007 0.00000 0.00883 0.00883 -1.37709 D9 0.70774 -0.00005 0.00000 0.00882 0.00882 0.71656 Item Value Threshold Converged? Maximum Force 0.000130 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.006536 0.001800 NO RMS Displacement 0.002977 0.001200 NO Predicted change in Energy=-2.941271D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.658744 -0.658885 1.660165 2 6 0 0.002694 0.005029 1.098779 3 6 0 1.425497 -0.005030 1.667522 4 1 0 1.517695 0.658886 2.530163 5 1 0 -0.430026 1.007251 1.104582 6 1 0 -0.008376 -0.350248 0.065117 7 1 0 1.734984 -1.007251 1.970013 8 1 0 2.146037 0.350250 0.926310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092444 0.000000 3 C 2.184409 1.532299 0.000000 4 H 2.688923 2.184403 1.092444 0.000000 5 H 1.771156 1.091663 2.187368 2.438700 0.000000 6 H 1.749975 1.093070 2.177813 3.069803 1.760988 7 H 2.438709 2.187370 1.091664 1.771157 3.081308 8 H 3.069804 2.177808 1.093068 1.749976 2.664495 6 7 8 6 H 0.000000 7 H 2.664505 0.000000 8 H 2.423602 1.760991 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.8706454 19.9050496 19.8379551 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1638023559 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.75D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000339 0.000793 0.000847 Rot= 1.000000 -0.000066 -0.000000 0.000166 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8571911569 A.U. after 6 cycles NFock= 6 Conv=0.37D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000698337 0.002201041 0.001780149 2 6 0.000691744 -0.003357278 -0.001781787 3 6 0.000727119 0.003357265 -0.001767743 4 1 -0.000721032 -0.002201090 0.001770945 5 1 -0.000000357 -0.000000298 -0.000000848 6 1 -0.000000921 0.000001506 -0.000000334 7 1 0.000000960 0.000000288 -0.000000590 8 1 0.000000824 -0.000001433 0.000000208 ------------------------------------------------------------------- Cartesian Forces: Max 0.003357278 RMS 0.001397193 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002304409 RMS 0.000678771 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 557 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.93D-06 DEPred=-2.94D-06 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 2.07D-02 DXNew= 5.0454D-01 6.2027D-02 Trust test= 9.98D-01 RLast= 2.07D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01327 0.05256 0.05358 0.05433 0.15955 Eigenvalues --- 0.16000 0.16000 0.16000 0.16137 0.16727 Eigenvalues --- 0.28275 0.34626 0.34636 0.34636 0.34636 Eigenvalues --- 0.34643 0.355981000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.32708863D-02 Quartic linear search produced a step of 0.00001. Iteration 1 RMS(Cart)= 0.00001395 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06442 -0.00000 0.00000 -0.00000 -0.00000 2.06442 R2 2.89562 0.00000 -0.00000 0.00000 0.00000 2.89563 R3 2.06294 -0.00000 0.00000 -0.00000 -0.00000 2.06294 R4 2.06560 -0.00000 0.00000 -0.00000 -0.00000 2.06560 R5 2.06442 -0.00000 0.00000 -0.00000 -0.00000 2.06442 R6 2.06295 -0.00000 0.00000 -0.00000 -0.00000 2.06294 R7 2.06560 -0.00000 0.00000 -0.00000 -0.00000 2.06560 A1 1.94709 -0.00000 -0.00000 0.00003 0.00003 1.94711 A2 1.89147 -0.00075 0.00000 -0.00000 -0.00000 1.89147 A3 1.85698 0.00079 -0.00000 -0.00001 -0.00001 1.85697 A4 1.95208 -0.00041 0.00000 -0.00000 -0.00000 1.95208 A5 1.93721 0.00041 -0.00000 -0.00000 0.00000 1.93721 A6 1.87487 0.00000 0.00000 -0.00002 -0.00002 1.87485 A7 1.94708 -0.00000 -0.00000 0.00003 0.00003 1.94711 A8 1.95209 -0.00041 0.00000 -0.00000 -0.00000 1.95208 A9 1.93720 0.00041 -0.00000 -0.00000 0.00000 1.93720 A10 1.89148 -0.00075 0.00000 -0.00000 -0.00000 1.89147 A11 1.85698 0.00079 -0.00000 -0.00001 -0.00001 1.85697 A12 1.87488 0.00000 0.00000 -0.00002 -0.00002 1.87486 D1 -1.43117 0.00230 0.00000 0.00000 0.00000 -1.43117 D2 0.69064 0.00104 0.00000 0.00002 0.00002 0.69065 D3 2.78429 0.00105 0.00000 -0.00001 -0.00001 2.78428 D4 0.69064 0.00104 0.00000 0.00002 0.00002 0.69065 D5 2.81245 -0.00023 0.00000 0.00003 0.00003 2.81248 D6 -1.37709 -0.00022 0.00000 0.00001 0.00001 -1.37708 D7 2.78428 0.00105 0.00000 -0.00001 -0.00001 2.78427 D8 -1.37709 -0.00022 0.00000 0.00001 0.00001 -1.37709 D9 0.71656 -0.00021 0.00000 -0.00002 -0.00002 0.71654 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000041 0.001800 YES RMS Displacement 0.000014 0.001200 YES Predicted change in Energy=-6.949018D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0924 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5323 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0917 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0931 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0924 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0917 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0931 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.5599 -DE/DX = 0.0 ! ! A2 A(1,2,5) 108.3735 -DE/DX = -0.0008 ! ! A3 A(1,2,6) 106.397 -DE/DX = 0.0008 ! ! A4 A(3,2,5) 111.8461 -DE/DX = -0.0004 ! ! A5 A(3,2,6) 110.9938 -DE/DX = 0.0004 ! ! A6 A(5,2,6) 107.4221 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.5595 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.8462 -DE/DX = -0.0004 ! ! A9 A(2,3,8) 110.9934 -DE/DX = 0.0004 ! ! A10 A(4,3,7) 108.3736 -DE/DX = -0.0008 ! ! A11 A(4,3,8) 106.3971 -DE/DX = 0.0008 ! ! A12 A(7,3,8) 107.4225 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -82.0002 -DE/DX = 0.0023 ! ! D2 D(1,2,3,7) 39.5705 -DE/DX = 0.001 ! ! D3 D(1,2,3,8) 159.528 -DE/DX = 0.001 ! ! D4 D(5,2,3,4) 39.5706 -DE/DX = 0.001 ! ! D5 D(5,2,3,7) 161.1413 -DE/DX = -0.0002 ! ! D6 D(5,2,3,8) -78.9012 -DE/DX = -0.0002 ! ! D7 D(6,2,3,4) 159.5277 -DE/DX = 0.001 ! ! D8 D(6,2,3,7) -78.9016 -DE/DX = -0.0002 ! ! D9 D(6,2,3,8) 41.0559 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00076054 RMS(Int)= 0.00126543 Iteration 2 RMS(Cart)= 0.00000133 RMS(Int)= 0.00126543 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126543 Iteration 1 RMS(Cart)= 0.00044718 RMS(Int)= 0.00074436 Iteration 2 RMS(Cart)= 0.00026304 RMS(Int)= 0.00082962 Iteration 3 RMS(Cart)= 0.00015475 RMS(Int)= 0.00094479 Iteration 4 RMS(Cart)= 0.00009104 RMS(Int)= 0.00102776 Iteration 5 RMS(Cart)= 0.00005356 RMS(Int)= 0.00108056 Iteration 6 RMS(Cart)= 0.00003152 RMS(Int)= 0.00111280 Iteration 7 RMS(Cart)= 0.00001854 RMS(Int)= 0.00113213 Iteration 8 RMS(Cart)= 0.00001091 RMS(Int)= 0.00114363 Iteration 9 RMS(Cart)= 0.00000642 RMS(Int)= 0.00115043 Iteration 10 RMS(Cart)= 0.00000378 RMS(Int)= 0.00115445 Iteration 11 RMS(Cart)= 0.00000222 RMS(Int)= 0.00115681 Iteration 12 RMS(Cart)= 0.00000131 RMS(Int)= 0.00115821 Iteration 13 RMS(Cart)= 0.00000077 RMS(Int)= 0.00115903 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.658718 -0.656926 1.662262 2 6 0 0.003046 0.004118 1.097882 3 6 0 1.425861 -0.004120 1.666629 4 1 0 1.516231 0.656928 2.531664 5 1 0 -0.429504 1.006410 1.104316 6 1 0 -0.009274 -0.351016 0.064185 7 1 0 1.734789 -1.006410 1.969461 8 1 0 2.147330 0.351018 0.926253 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092445 0.000000 3 C 2.184409 1.532300 0.000000 4 H 2.685606 2.184404 1.092445 0.000000 5 H 1.769330 1.091663 2.186263 2.438308 0.000000 6 H 1.751915 1.093070 2.178939 3.071086 1.760985 7 H 2.438317 2.186265 1.091663 1.769331 3.079624 8 H 3.071086 2.178934 1.093068 1.751916 2.664830 6 7 8 6 H 0.000000 7 H 2.664840 0.000000 8 H 2.426305 1.760989 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.8693200 19.8990049 19.8438562 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1636650283 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.75D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000376 -0.000845 -0.000940 Rot= 1.000000 0.000071 0.000000 -0.000177 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8572367367 A.U. after 6 cycles NFock= 6 Conv=0.29D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000585090 0.001951631 0.001580821 2 6 0.000611269 -0.002787538 -0.001529552 3 6 0.000611559 0.002787528 -0.001529543 4 1 -0.000665680 -0.001951675 0.001548472 5 1 -0.000002800 0.000091434 -0.000164385 6 1 -0.000000402 -0.000127321 0.000122626 7 1 0.000115461 -0.000091454 -0.000117376 8 1 -0.000084318 0.000127396 0.000088938 ------------------------------------------------------------------- Cartesian Forces: Max 0.002787538 RMS 0.001197234 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001996574 RMS 0.000591856 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 558 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01327 0.05273 0.05358 0.05417 0.15958 Eigenvalues --- 0.16000 0.16000 0.16000 0.16136 0.16727 Eigenvalues --- 0.28275 0.34626 0.34636 0.34636 0.34636 Eigenvalues --- 0.34643 0.355981000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.83250775D-06 EMin= 1.32740897D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00296512 RMS(Int)= 0.00000707 Iteration 2 RMS(Cart)= 0.00000682 RMS(Int)= 0.00000150 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000150 Iteration 1 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000073 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06442 -0.00001 0.00000 0.00002 0.00002 2.06444 R2 2.89563 -0.00003 0.00000 -0.00029 -0.00029 2.89534 R3 2.06294 0.00008 0.00000 0.00004 0.00004 2.06299 R4 2.06560 -0.00007 0.00000 0.00001 0.00001 2.06561 R5 2.06442 -0.00001 0.00000 0.00002 0.00002 2.06444 R6 2.06294 0.00008 0.00000 0.00004 0.00004 2.06299 R7 2.06560 -0.00007 0.00000 0.00001 0.00001 2.06561 A1 1.94709 -0.00006 0.00000 -0.00009 -0.00010 1.94699 A2 1.88862 -0.00063 0.00000 0.00272 0.00271 1.89133 A3 1.85994 0.00068 0.00000 -0.00263 -0.00263 1.85731 A4 1.95052 -0.00027 0.00000 0.00138 0.00138 1.95190 A5 1.93877 0.00031 0.00000 -0.00154 -0.00154 1.93724 A6 1.87487 -0.00001 0.00000 0.00008 0.00008 1.87495 A7 1.94708 -0.00006 0.00000 -0.00009 -0.00010 1.94698 A8 1.95053 -0.00027 0.00000 0.00138 0.00138 1.95191 A9 1.93877 0.00031 0.00000 -0.00154 -0.00154 1.93723 A10 1.88862 -0.00063 0.00000 0.00272 0.00271 1.89134 A11 1.85995 0.00068 0.00000 -0.00263 -0.00263 1.85731 A12 1.87487 -0.00001 0.00000 0.00008 0.00008 1.87496 D1 -1.42245 0.00200 0.00000 0.00000 0.00000 -1.42245 D2 0.69458 0.00095 0.00000 0.00440 0.00441 0.69898 D3 2.78825 0.00097 0.00000 0.00439 0.00439 2.79264 D4 0.69458 0.00095 0.00000 0.00440 0.00441 0.69899 D5 2.81161 -0.00009 0.00000 0.00881 0.00881 2.82042 D6 -1.37791 -0.00007 0.00000 0.00880 0.00880 -1.36911 D7 2.78824 0.00097 0.00000 0.00439 0.00439 2.79264 D8 -1.37792 -0.00007 0.00000 0.00880 0.00880 -1.36912 D9 0.71575 -0.00005 0.00000 0.00879 0.00878 0.72454 Item Value Threshold Converged? Maximum Force 0.000130 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.006519 0.001800 NO RMS Displacement 0.002965 0.001200 NO Predicted change in Energy=-2.927629D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.659575 -0.655652 1.662887 2 6 0 0.002801 0.004972 1.098712 3 6 0 1.425466 -0.004974 1.667399 4 1 0 1.516420 0.655654 2.532708 5 1 0 -0.428348 1.007909 1.100866 6 1 0 -0.008833 -0.354139 0.066378 7 1 0 1.736330 -1.007909 1.966164 8 1 0 2.145500 0.354141 0.927538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092456 0.000000 3 C 2.184216 1.532149 0.000000 4 H 2.685343 2.184210 1.092456 0.000000 5 H 1.771093 1.091685 2.187125 2.440569 0.000000 6 H 1.750205 1.093073 2.177705 3.070645 1.761060 7 H 2.440578 2.187127 1.091685 1.771094 3.081898 8 H 3.070646 2.177700 1.093072 1.750206 2.661230 6 7 8 6 H 0.000000 7 H 2.661241 0.000000 8 H 2.425780 1.761064 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.8634852 19.9081854 19.8420809 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1655538407 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.75D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000335 0.000793 0.000840 Rot= 1.000000 -0.000066 -0.000000 0.000166 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8572396578 A.U. after 6 cycles NFock= 6 Conv=0.37D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000685105 0.002178363 0.001746319 2 6 0.000678629 -0.003322491 -0.001747937 3 6 0.000713284 0.003322479 -0.001734171 4 1 -0.000707311 -0.002178411 0.001737323 5 1 -0.000000354 -0.000000304 -0.000000845 6 1 -0.000000905 0.000001483 -0.000000329 7 1 0.000000948 0.000000294 -0.000000576 8 1 0.000000814 -0.000001413 0.000000216 ------------------------------------------------------------------- Cartesian Forces: Max 0.003322491 RMS 0.001378980 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002272034 RMS 0.000669258 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 558 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.92D-06 DEPred=-2.93D-06 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 2.06D-02 DXNew= 5.0454D-01 6.1795D-02 Trust test= 9.98D-01 RLast= 2.06D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01331 0.05258 0.05359 0.05433 0.15955 Eigenvalues --- 0.16000 0.16000 0.16000 0.16137 0.16728 Eigenvalues --- 0.28276 0.34626 0.34636 0.34636 0.34636 Eigenvalues --- 0.34643 0.355971000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.33050236D-02 Quartic linear search produced a step of 0.00003. Iteration 1 RMS(Cart)= 0.00001377 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06444 -0.00000 0.00000 -0.00000 -0.00000 2.06444 R2 2.89534 0.00000 -0.00000 0.00000 0.00000 2.89534 R3 2.06299 -0.00000 0.00000 -0.00000 -0.00000 2.06299 R4 2.06561 -0.00000 0.00000 -0.00000 -0.00000 2.06561 R5 2.06444 -0.00000 0.00000 -0.00000 -0.00000 2.06444 R6 2.06299 -0.00000 0.00000 -0.00000 -0.00000 2.06299 R7 2.06561 -0.00000 0.00000 -0.00000 -0.00000 2.06561 A1 1.94699 -0.00000 -0.00000 0.00003 0.00003 1.94702 A2 1.89133 -0.00074 0.00000 -0.00000 -0.00000 1.89133 A3 1.85731 0.00077 -0.00000 -0.00001 -0.00001 1.85730 A4 1.95190 -0.00041 0.00000 -0.00000 -0.00000 1.95190 A5 1.93724 0.00041 -0.00000 -0.00000 0.00000 1.93724 A6 1.87495 0.00000 0.00000 -0.00002 -0.00002 1.87493 A7 1.94698 -0.00000 -0.00000 0.00003 0.00003 1.94701 A8 1.95191 -0.00041 0.00000 -0.00000 -0.00000 1.95191 A9 1.93723 0.00041 -0.00000 -0.00000 0.00000 1.93723 A10 1.89134 -0.00074 0.00000 -0.00000 -0.00000 1.89133 A11 1.85731 0.00077 -0.00000 -0.00001 -0.00001 1.85731 A12 1.87496 0.00000 0.00000 -0.00002 -0.00002 1.87494 D1 -1.42245 0.00227 0.00000 0.00000 0.00000 -1.42245 D2 0.69898 0.00102 0.00000 0.00002 0.00002 0.69900 D3 2.79264 0.00103 0.00000 -0.00001 -0.00001 2.79263 D4 0.69899 0.00102 0.00000 0.00002 0.00002 0.69900 D5 2.82042 -0.00023 0.00000 0.00003 0.00003 2.82045 D6 -1.36911 -0.00022 0.00000 0.00001 0.00001 -1.36911 D7 2.79264 0.00103 0.00000 -0.00001 -0.00001 2.79263 D8 -1.36912 -0.00022 0.00000 0.00001 0.00001 -1.36911 D9 0.72454 -0.00021 0.00000 -0.00002 -0.00002 0.72452 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000041 0.001800 YES RMS Displacement 0.000014 0.001200 YES Predicted change in Energy=-6.854218D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0925 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5321 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0917 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0931 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0925 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0917 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0931 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.5543 -DE/DX = 0.0 ! ! A2 A(1,2,5) 108.3654 -DE/DX = -0.0007 ! ! A3 A(1,2,6) 106.416 -DE/DX = 0.0008 ! ! A4 A(3,2,5) 111.8359 -DE/DX = -0.0004 ! ! A5 A(3,2,6) 110.9955 -DE/DX = 0.0004 ! ! A6 A(5,2,6) 107.4267 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.5539 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.836 -DE/DX = -0.0004 ! ! A9 A(2,3,8) 110.9952 -DE/DX = 0.0004 ! ! A10 A(4,3,7) 108.3655 -DE/DX = -0.0007 ! ! A11 A(4,3,8) 106.4162 -DE/DX = 0.0008 ! ! A12 A(7,3,8) 107.4271 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -81.5002 -DE/DX = 0.0023 ! ! D2 D(1,2,3,7) 40.0489 -DE/DX = 0.001 ! ! D3 D(1,2,3,8) 160.0065 -DE/DX = 0.001 ! ! D4 D(5,2,3,4) 40.0489 -DE/DX = 0.001 ! ! D5 D(5,2,3,7) 161.598 -DE/DX = -0.0002 ! ! D6 D(5,2,3,8) -78.4443 -DE/DX = -0.0002 ! ! D7 D(6,2,3,4) 160.0062 -DE/DX = 0.001 ! ! D8 D(6,2,3,7) -78.4447 -DE/DX = -0.0002 ! ! D9 D(6,2,3,8) 41.5129 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00075977 RMS(Int)= 0.00126546 Iteration 2 RMS(Cart)= 0.00000134 RMS(Int)= 0.00126546 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126546 Iteration 1 RMS(Cart)= 0.00044675 RMS(Int)= 0.00074442 Iteration 2 RMS(Cart)= 0.00026280 RMS(Int)= 0.00082967 Iteration 3 RMS(Cart)= 0.00015461 RMS(Int)= 0.00094486 Iteration 4 RMS(Cart)= 0.00009097 RMS(Int)= 0.00102784 Iteration 5 RMS(Cart)= 0.00005352 RMS(Int)= 0.00108065 Iteration 6 RMS(Cart)= 0.00003149 RMS(Int)= 0.00111290 Iteration 7 RMS(Cart)= 0.00001853 RMS(Int)= 0.00113224 Iteration 8 RMS(Cart)= 0.00001090 RMS(Int)= 0.00114374 Iteration 9 RMS(Cart)= 0.00000642 RMS(Int)= 0.00115055 Iteration 10 RMS(Cart)= 0.00000377 RMS(Int)= 0.00115456 Iteration 11 RMS(Cart)= 0.00000222 RMS(Int)= 0.00115693 Iteration 12 RMS(Cart)= 0.00000131 RMS(Int)= 0.00115833 Iteration 13 RMS(Cart)= 0.00000077 RMS(Int)= 0.00115915 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.659547 -0.653685 1.664975 2 6 0 0.003151 0.004059 1.097818 3 6 0 1.425828 -0.004061 1.666511 4 1 0 1.514961 0.653687 2.534200 5 1 0 -0.427832 1.007065 1.100600 6 1 0 -0.009726 -0.354910 0.065450 7 1 0 1.736139 -1.007065 1.965616 8 1 0 2.146786 0.354912 0.927481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092457 0.000000 3 C 2.184216 1.532150 0.000000 4 H 2.682025 2.184211 1.092457 0.000000 5 H 1.769266 1.091685 2.186020 2.440190 0.000000 6 H 1.752145 1.093073 2.178831 3.071916 1.761058 7 H 2.440199 2.186022 1.091685 1.769267 3.080218 8 H 3.071916 2.178826 1.093072 1.752146 2.661565 6 7 8 6 H 0.000000 7 H 2.661576 0.000000 8 H 2.428475 1.761062 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.8621821 19.9021453 19.8479770 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1654179381 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.75D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000374 -0.000849 -0.000935 Rot= 1.000000 0.000071 0.000000 -0.000177 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8572845535 A.U. after 6 cycles NFock= 6 Conv=0.29D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000572273 0.001927801 0.001548023 2 6 0.000598522 -0.002750705 -0.001497176 3 6 0.000598472 0.002750693 -0.001497295 4 1 -0.000652368 -0.001927842 0.001515886 5 1 -0.000002948 0.000090850 -0.000164600 6 1 -0.000000592 -0.000126682 0.000123129 7 1 0.000115708 -0.000090868 -0.000117416 8 1 -0.000084521 0.000126754 0.000089449 ------------------------------------------------------------------- Cartesian Forces: Max 0.002750705 RMS 0.001178737 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001964113 RMS 0.000582375 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 559 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01331 0.05275 0.05359 0.05416 0.15959 Eigenvalues --- 0.16000 0.16000 0.16000 0.16136 0.16728 Eigenvalues --- 0.28276 0.34626 0.34636 0.34636 0.34636 Eigenvalues --- 0.34643 0.355971000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.80607072D-06 EMin= 1.33082504D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00295320 RMS(Int)= 0.00000701 Iteration 2 RMS(Cart)= 0.00000676 RMS(Int)= 0.00000149 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000149 Iteration 1 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000073 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06444 -0.00001 0.00000 0.00002 0.00002 2.06447 R2 2.89534 -0.00003 0.00000 -0.00028 -0.00028 2.89506 R3 2.06299 0.00008 0.00000 0.00004 0.00004 2.06303 R4 2.06561 -0.00007 0.00000 0.00001 0.00001 2.06562 R5 2.06444 -0.00001 0.00000 0.00002 0.00002 2.06447 R6 2.06299 0.00008 0.00000 0.00004 0.00004 2.06303 R7 2.06561 -0.00007 0.00000 0.00001 0.00001 2.06561 A1 1.94699 -0.00006 0.00000 -0.00009 -0.00010 1.94689 A2 1.88848 -0.00062 0.00000 0.00271 0.00270 1.89118 A3 1.86028 0.00067 0.00000 -0.00262 -0.00262 1.85765 A4 1.95035 -0.00027 0.00000 0.00138 0.00138 1.95172 A5 1.93881 0.00030 0.00000 -0.00153 -0.00153 1.93727 A6 1.87495 -0.00001 0.00000 0.00008 0.00008 1.87503 A7 1.94698 -0.00006 0.00000 -0.00009 -0.00010 1.94689 A8 1.95035 -0.00027 0.00000 0.00138 0.00138 1.95173 A9 1.93880 0.00030 0.00000 -0.00153 -0.00153 1.93727 A10 1.88848 -0.00062 0.00000 0.00271 0.00270 1.89118 A11 1.86028 0.00067 0.00000 -0.00262 -0.00262 1.85765 A12 1.87495 -0.00001 0.00000 0.00008 0.00008 1.87504 D1 -1.41372 0.00196 0.00000 0.00000 0.00000 -1.41372 D2 0.70293 0.00094 0.00000 0.00439 0.00439 0.70732 D3 2.79660 0.00096 0.00000 0.00438 0.00438 2.80098 D4 0.70293 0.00094 0.00000 0.00439 0.00439 0.70732 D5 2.81958 -0.00008 0.00000 0.00878 0.00878 2.82835 D6 -1.36994 -0.00007 0.00000 0.00877 0.00877 -1.36117 D7 2.79659 0.00096 0.00000 0.00438 0.00438 2.80097 D8 -1.36994 -0.00007 0.00000 0.00877 0.00877 -1.36118 D9 0.72373 -0.00005 0.00000 0.00876 0.00875 0.73248 Item Value Threshold Converged? Maximum Force 0.000130 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.006504 0.001800 NO RMS Displacement 0.002953 0.001200 NO Predicted change in Energy=-2.914251D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.660398 -0.652411 1.665594 2 6 0 0.002908 0.004913 1.098641 3 6 0 1.425437 -0.004915 1.667274 4 1 0 1.515151 0.652413 2.535236 5 1 0 -0.426677 1.008546 1.097159 6 1 0 -0.009299 -0.358012 0.067645 7 1 0 1.737675 -1.008546 1.962327 8 1 0 2.144964 0.358014 0.928777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092468 0.000000 3 C 2.184025 1.532001 0.000000 4 H 2.681763 2.184019 1.092468 0.000000 5 H 1.771023 1.091707 2.186883 2.442455 0.000000 6 H 1.750441 1.093076 2.177604 3.071467 1.761131 7 H 2.442465 2.186885 1.091707 1.771024 3.082465 8 H 3.071468 2.177599 1.093075 1.750441 2.657984 6 7 8 6 H 0.000000 7 H 2.657994 0.000000 8 H 2.427981 1.761135 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.8564366 19.9112394 19.8461681 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1672757535 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.75D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000332 0.000794 0.000832 Rot= 1.000000 -0.000066 -0.000000 0.000166 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8572874614 A.U. after 6 cycles NFock= 6 Conv=0.37D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000671560 0.002154106 0.001711666 2 6 0.000665207 -0.003285294 -0.001713261 3 6 0.000699102 0.003285282 -0.001699790 4 1 -0.000693248 -0.002154151 0.001702889 5 1 -0.000000351 -0.000000309 -0.000000842 6 1 -0.000000889 0.000001459 -0.000000323 7 1 0.000000935 0.000000300 -0.000000563 8 1 0.000000804 -0.000001393 0.000000224 ------------------------------------------------------------------- Cartesian Forces: Max 0.003285294 RMS 0.001359899 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002238302 RMS 0.000659344 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 559 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.91D-06 DEPred=-2.91D-06 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 2.05D-02 DXNew= 5.0454D-01 6.1568D-02 Trust test= 9.98D-01 RLast= 2.05D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01334 0.05261 0.05360 0.05432 0.15956 Eigenvalues --- 0.16000 0.16000 0.16000 0.16137 0.16728 Eigenvalues --- 0.28277 0.34626 0.34636 0.34636 0.34636 Eigenvalues --- 0.34643 0.355961000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.33387278D-02 Quartic linear search produced a step of 0.00005. Iteration 1 RMS(Cart)= 0.00001357 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06447 R2 2.89506 0.00000 -0.00000 0.00000 0.00000 2.89507 R3 2.06303 -0.00000 0.00000 -0.00000 -0.00000 2.06303 R4 2.06562 -0.00000 0.00000 -0.00000 -0.00000 2.06561 R5 2.06447 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R6 2.06303 -0.00000 0.00000 -0.00000 -0.00000 2.06303 R7 2.06561 -0.00000 0.00000 -0.00000 -0.00000 2.06561 A1 1.94689 -0.00000 -0.00000 0.00003 0.00003 1.94692 A2 1.89118 -0.00073 0.00000 -0.00000 -0.00000 1.89118 A3 1.85765 0.00076 -0.00000 -0.00001 -0.00001 1.85765 A4 1.95172 -0.00040 0.00000 -0.00000 -0.00000 1.95172 A5 1.93727 0.00040 -0.00000 -0.00000 0.00000 1.93727 A6 1.87503 0.00000 0.00000 -0.00002 -0.00002 1.87501 A7 1.94689 -0.00000 -0.00000 0.00003 0.00003 1.94691 A8 1.95173 -0.00040 0.00000 -0.00000 -0.00000 1.95173 A9 1.93727 0.00040 -0.00000 -0.00000 0.00000 1.93727 A10 1.89118 -0.00073 0.00000 -0.00000 -0.00000 1.89118 A11 1.85765 0.00076 -0.00000 -0.00001 -0.00001 1.85765 A12 1.87504 0.00000 0.00000 -0.00002 -0.00002 1.87502 D1 -1.41372 0.00224 0.00000 0.00000 0.00000 -1.41372 D2 0.70732 0.00101 0.00000 0.00001 0.00002 0.70733 D3 2.80098 0.00102 0.00000 -0.00001 -0.00001 2.80097 D4 0.70732 0.00101 0.00000 0.00001 0.00002 0.70733 D5 2.82835 -0.00022 0.00000 0.00003 0.00003 2.82838 D6 -1.36117 -0.00021 0.00000 0.00001 0.00001 -1.36116 D7 2.80097 0.00102 0.00000 -0.00001 -0.00001 2.80096 D8 -1.36118 -0.00021 0.00000 0.00001 0.00001 -1.36117 D9 0.73248 -0.00020 0.00000 -0.00002 -0.00002 0.73246 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000040 0.001800 YES RMS Displacement 0.000014 0.001200 YES Predicted change in Energy=-6.755353D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0925 -DE/DX = 0.0 ! ! R2 R(2,3) 1.532 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0917 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0931 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0925 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0917 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0931 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.5488 -DE/DX = 0.0 ! ! A2 A(1,2,5) 108.3567 -DE/DX = -0.0007 ! ! A3 A(1,2,6) 106.4356 -DE/DX = 0.0008 ! ! A4 A(3,2,5) 111.8255 -DE/DX = -0.0004 ! ! A5 A(3,2,6) 110.9977 -DE/DX = 0.0004 ! ! A6 A(5,2,6) 107.4312 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.5483 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.8257 -DE/DX = -0.0004 ! ! A9 A(2,3,8) 110.9973 -DE/DX = 0.0004 ! ! A10 A(4,3,7) 108.3568 -DE/DX = -0.0007 ! ! A11 A(4,3,8) 106.4358 -DE/DX = 0.0008 ! ! A12 A(7,3,8) 107.4316 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -81.0002 -DE/DX = 0.0022 ! ! D2 D(1,2,3,7) 40.5263 -DE/DX = 0.001 ! ! D3 D(1,2,3,8) 160.4842 -DE/DX = 0.001 ! ! D4 D(5,2,3,4) 40.5263 -DE/DX = 0.001 ! ! D5 D(5,2,3,7) 162.0528 -DE/DX = -0.0002 ! ! D6 D(5,2,3,8) -77.9893 -DE/DX = -0.0002 ! ! D7 D(6,2,3,4) 160.4838 -DE/DX = 0.001 ! ! D8 D(6,2,3,7) -77.9897 -DE/DX = -0.0002 ! ! D9 D(6,2,3,8) 41.9682 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00075900 RMS(Int)= 0.00126549 Iteration 2 RMS(Cart)= 0.00000134 RMS(Int)= 0.00126549 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126549 Iteration 1 RMS(Cart)= 0.00044631 RMS(Int)= 0.00074447 Iteration 2 RMS(Cart)= 0.00026256 RMS(Int)= 0.00082973 Iteration 3 RMS(Cart)= 0.00015447 RMS(Int)= 0.00094493 Iteration 4 RMS(Cart)= 0.00009089 RMS(Int)= 0.00102792 Iteration 5 RMS(Cart)= 0.00005348 RMS(Int)= 0.00108075 Iteration 6 RMS(Cart)= 0.00003147 RMS(Int)= 0.00111300 Iteration 7 RMS(Cart)= 0.00001852 RMS(Int)= 0.00113235 Iteration 8 RMS(Cart)= 0.00001090 RMS(Int)= 0.00114385 Iteration 9 RMS(Cart)= 0.00000641 RMS(Int)= 0.00115066 Iteration 10 RMS(Cart)= 0.00000377 RMS(Int)= 0.00115468 Iteration 11 RMS(Cart)= 0.00000222 RMS(Int)= 0.00115705 Iteration 12 RMS(Cart)= 0.00000131 RMS(Int)= 0.00115845 Iteration 13 RMS(Cart)= 0.00000077 RMS(Int)= 0.00115927 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.660367 -0.650437 1.667672 2 6 0 0.003257 0.003996 1.097752 3 6 0 1.425797 -0.003998 1.666390 4 1 0 1.513696 0.650438 2.536720 5 1 0 -0.426166 1.007699 1.096894 6 1 0 -0.010187 -0.358787 0.066721 7 1 0 1.737488 -1.007699 1.961783 8 1 0 2.146244 0.358789 0.928721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092469 0.000000 3 C 2.184025 1.532003 0.000000 4 H 2.678446 2.184020 1.092469 0.000000 5 H 1.769195 1.091707 2.185777 2.442089 0.000000 6 H 1.752380 1.093076 2.178730 3.072726 1.761129 7 H 2.442099 2.185780 1.091707 1.769196 3.080789 8 H 3.072727 2.178725 1.093075 1.752380 2.658319 6 7 8 6 H 0.000000 7 H 2.658329 0.000000 8 H 2.430669 1.761133 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.8551569 19.9052045 19.8520588 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1671413581 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.75D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000372 -0.000852 -0.000930 Rot= 1.000000 0.000071 0.000000 -0.000178 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8573316442 A.U. after 6 cycles NFock= 6 Conv=0.29D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000559153 0.001902395 0.001514411 2 6 0.000585457 -0.002711483 -0.001463979 3 6 0.000585051 0.002711470 -0.001464234 4 1 -0.000638715 -0.001902433 0.001482498 5 1 -0.000003094 0.000090268 -0.000164816 6 1 -0.000000781 -0.000126043 0.000123625 7 1 0.000115955 -0.000090285 -0.000117459 8 1 -0.000084722 0.000126112 0.000089953 ------------------------------------------------------------------- Cartesian Forces: Max 0.002711483 RMS 0.001159377 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001930298 RMS 0.000572498 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 560 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01334 0.05278 0.05360 0.05416 0.15960 Eigenvalues --- 0.16000 0.16000 0.16000 0.16136 0.16728 Eigenvalues --- 0.28277 0.34626 0.34636 0.34636 0.34636 Eigenvalues --- 0.34643 0.355961000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.78018276D-06 EMin= 1.33419768D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00294151 RMS(Int)= 0.00000695 Iteration 2 RMS(Cart)= 0.00000671 RMS(Int)= 0.00000148 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000148 Iteration 1 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000073 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06447 -0.00001 0.00000 0.00002 0.00002 2.06449 R2 2.89507 -0.00003 0.00000 -0.00028 -0.00028 2.89479 R3 2.06303 0.00008 0.00000 0.00004 0.00004 2.06307 R4 2.06561 -0.00007 0.00000 0.00000 0.00000 2.06562 R5 2.06447 -0.00001 0.00000 0.00002 0.00002 2.06449 R6 2.06303 0.00008 0.00000 0.00004 0.00004 2.06307 R7 2.06561 -0.00007 0.00000 0.00000 0.00000 2.06562 A1 1.94689 -0.00006 0.00000 -0.00009 -0.00010 1.94680 A2 1.88832 -0.00061 0.00000 0.00270 0.00269 1.89102 A3 1.86062 0.00066 0.00000 -0.00261 -0.00261 1.85800 A4 1.95017 -0.00026 0.00000 0.00138 0.00138 1.95154 A5 1.93884 0.00030 0.00000 -0.00152 -0.00152 1.93732 A6 1.87503 -0.00001 0.00000 0.00008 0.00008 1.87511 A7 1.94688 -0.00006 0.00000 -0.00009 -0.00010 1.94679 A8 1.95017 -0.00026 0.00000 0.00138 0.00138 1.95154 A9 1.93884 0.00030 0.00000 -0.00152 -0.00152 1.93731 A10 1.88833 -0.00061 0.00000 0.00270 0.00269 1.89102 A11 1.86062 0.00066 0.00000 -0.00261 -0.00262 1.85800 A12 1.87503 -0.00001 0.00000 0.00008 0.00008 1.87511 D1 -1.40500 0.00193 0.00000 0.00000 0.00000 -1.40499 D2 0.71126 0.00092 0.00000 0.00437 0.00437 0.71563 D3 2.80494 0.00094 0.00000 0.00436 0.00436 2.80930 D4 0.71126 0.00092 0.00000 0.00437 0.00437 0.71563 D5 2.82752 -0.00008 0.00000 0.00874 0.00874 2.83626 D6 -1.36199 -0.00006 0.00000 0.00873 0.00873 -1.35326 D7 2.80493 0.00094 0.00000 0.00436 0.00436 2.80929 D8 -1.36200 -0.00006 0.00000 0.00873 0.00873 -1.35327 D9 0.73168 -0.00005 0.00000 0.00873 0.00872 0.74040 Item Value Threshold Converged? Maximum Force 0.000130 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.006488 0.001800 NO RMS Displacement 0.002941 0.001200 NO Predicted change in Energy=-2.901142D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.661214 -0.649161 1.668285 2 6 0 0.003016 0.004850 1.098566 3 6 0 1.425411 -0.004852 1.667146 4 1 0 1.513886 0.649163 2.537748 5 1 0 -0.425012 1.009160 1.093460 6 1 0 -0.009774 -0.361868 0.068918 7 1 0 1.739019 -1.009161 1.958500 8 1 0 2.144430 0.361871 0.930027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092480 0.000000 3 C 2.183835 1.531857 0.000000 4 H 2.678184 2.183830 1.092479 0.000000 5 H 1.770945 1.091729 2.186642 2.444359 0.000000 6 H 1.750682 1.093079 2.177509 3.072270 1.761201 7 H 2.444369 2.186644 1.091729 1.770946 3.083009 8 H 3.072271 2.177504 1.093078 1.750682 2.654756 6 7 8 6 H 0.000000 7 H 2.654766 0.000000 8 H 2.430206 1.761205 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.8495036 19.9142104 19.8502143 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1689672862 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.75D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000329 0.000794 0.000825 Rot= 1.000000 -0.000066 -0.000000 0.000166 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8573345391 A.U. after 6 cycles NFock= 6 Conv=0.37D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000657716 0.002128281 0.001676229 2 6 0.000651493 -0.003245709 -0.001677798 3 6 0.000684589 0.003245697 -0.001664638 4 1 -0.000678861 -0.002128324 0.001667680 5 1 -0.000000347 -0.000000314 -0.000000838 6 1 -0.000000873 0.000001435 -0.000000317 7 1 0.000000921 0.000000305 -0.000000549 8 1 0.000000794 -0.000001372 0.000000232 ------------------------------------------------------------------- Cartesian Forces: Max 0.003245709 RMS 0.001339963 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002203242 RMS 0.000649038 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 560 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.89D-06 DEPred=-2.90D-06 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 2.04D-02 DXNew= 5.0454D-01 6.1345D-02 Trust test= 9.98D-01 RLast= 2.04D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01337 0.05263 0.05361 0.05432 0.15957 Eigenvalues --- 0.16000 0.16000 0.16000 0.16136 0.16729 Eigenvalues --- 0.28278 0.34626 0.34636 0.34636 0.34636 Eigenvalues --- 0.34643 0.355961000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.33719763D-02 Quartic linear search produced a step of 0.00008. Iteration 1 RMS(Cart)= 0.00001337 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06449 -0.00000 0.00000 -0.00000 -0.00000 2.06449 R2 2.89479 0.00000 -0.00000 0.00000 0.00000 2.89479 R3 2.06307 -0.00000 0.00000 -0.00000 -0.00000 2.06307 R4 2.06562 -0.00000 0.00000 -0.00000 -0.00000 2.06562 R5 2.06449 -0.00000 0.00000 -0.00000 -0.00000 2.06449 R6 2.06307 -0.00000 0.00000 -0.00000 -0.00000 2.06307 R7 2.06562 -0.00000 0.00000 -0.00000 -0.00000 2.06562 A1 1.94680 -0.00000 -0.00000 0.00002 0.00002 1.94682 A2 1.89102 -0.00072 0.00000 -0.00000 -0.00000 1.89101 A3 1.85800 0.00075 -0.00000 -0.00001 -0.00001 1.85800 A4 1.95154 -0.00039 0.00000 -0.00000 -0.00000 1.95154 A5 1.93732 0.00040 -0.00000 0.00000 0.00000 1.93732 A6 1.87511 0.00000 0.00000 -0.00002 -0.00002 1.87509 A7 1.94679 -0.00000 -0.00000 0.00002 0.00002 1.94681 A8 1.95154 -0.00039 0.00000 -0.00000 -0.00000 1.95154 A9 1.93731 0.00040 -0.00000 0.00000 0.00000 1.93731 A10 1.89102 -0.00072 0.00000 -0.00000 -0.00000 1.89102 A11 1.85800 0.00075 -0.00000 -0.00001 -0.00001 1.85800 A12 1.87511 0.00000 0.00000 -0.00002 -0.00002 1.87509 D1 -1.40499 0.00220 0.00000 0.00000 0.00000 -1.40499 D2 0.71563 0.00099 0.00000 0.00001 0.00002 0.71565 D3 2.80930 0.00100 0.00000 -0.00001 -0.00001 2.80929 D4 0.71563 0.00099 0.00000 0.00001 0.00002 0.71565 D5 2.83626 -0.00022 0.00000 0.00003 0.00003 2.83629 D6 -1.35326 -0.00021 0.00000 0.00001 0.00001 -1.35325 D7 2.80929 0.00100 0.00000 -0.00001 -0.00001 2.80928 D8 -1.35327 -0.00021 0.00000 0.00001 0.00001 -1.35326 D9 0.74040 -0.00020 0.00000 -0.00002 -0.00002 0.74038 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000039 0.001800 YES RMS Displacement 0.000013 0.001200 YES Predicted change in Energy=-6.652497D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0925 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5319 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0917 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0931 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0925 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0917 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0931 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.5431 -DE/DX = 0.0 ! ! A2 A(1,2,5) 108.3473 -DE/DX = -0.0007 ! ! A3 A(1,2,6) 106.4557 -DE/DX = 0.0008 ! ! A4 A(3,2,5) 111.815 -DE/DX = -0.0004 ! ! A5 A(3,2,6) 111.0002 -DE/DX = 0.0004 ! ! A6 A(5,2,6) 107.4357 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.5427 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.8152 -DE/DX = -0.0004 ! ! A9 A(2,3,8) 110.9998 -DE/DX = 0.0004 ! ! A10 A(4,3,7) 108.3474 -DE/DX = -0.0007 ! ! A11 A(4,3,8) 106.4558 -DE/DX = 0.0008 ! ! A12 A(7,3,8) 107.4361 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -80.5002 -DE/DX = 0.0022 ! ! D2 D(1,2,3,7) 41.0027 -DE/DX = 0.001 ! ! D3 D(1,2,3,8) 160.9609 -DE/DX = 0.001 ! ! D4 D(5,2,3,4) 41.0028 -DE/DX = 0.001 ! ! D5 D(5,2,3,7) 162.5057 -DE/DX = -0.0002 ! ! D6 D(5,2,3,8) -77.5361 -DE/DX = -0.0002 ! ! D7 D(6,2,3,4) 160.9606 -DE/DX = 0.001 ! ! D8 D(6,2,3,7) -77.5365 -DE/DX = -0.0002 ! ! D9 D(6,2,3,8) 42.4217 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00075823 RMS(Int)= 0.00126552 Iteration 2 RMS(Cart)= 0.00000134 RMS(Int)= 0.00126552 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126552 Iteration 1 RMS(Cart)= 0.00044588 RMS(Int)= 0.00074452 Iteration 2 RMS(Cart)= 0.00026231 RMS(Int)= 0.00082978 Iteration 3 RMS(Cart)= 0.00015434 RMS(Int)= 0.00094500 Iteration 4 RMS(Cart)= 0.00009081 RMS(Int)= 0.00102800 Iteration 5 RMS(Cart)= 0.00005344 RMS(Int)= 0.00108084 Iteration 6 RMS(Cart)= 0.00003145 RMS(Int)= 0.00111310 Iteration 7 RMS(Cart)= 0.00001850 RMS(Int)= 0.00113245 Iteration 8 RMS(Cart)= 0.00001089 RMS(Int)= 0.00114396 Iteration 9 RMS(Cart)= 0.00000641 RMS(Int)= 0.00115077 Iteration 10 RMS(Cart)= 0.00000377 RMS(Int)= 0.00115480 Iteration 11 RMS(Cart)= 0.00000222 RMS(Int)= 0.00115717 Iteration 12 RMS(Cart)= 0.00000131 RMS(Int)= 0.00115857 Iteration 13 RMS(Cart)= 0.00000077 RMS(Int)= 0.00115939 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.661180 -0.647179 1.670354 2 6 0 0.003362 0.003930 1.097682 3 6 0 1.425769 -0.003932 1.666266 4 1 0 1.512437 0.647181 2.539223 5 1 0 -0.424507 1.008311 1.093195 6 1 0 -0.010657 -0.362647 0.068000 7 1 0 1.738835 -1.008311 1.957960 8 1 0 2.145703 0.362649 0.929971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092480 0.000000 3 C 2.183836 1.531858 0.000000 4 H 2.674867 2.183830 1.092480 0.000000 5 H 1.769116 1.091729 2.185536 2.444005 0.000000 6 H 1.752620 1.093079 2.178635 3.073517 1.761199 7 H 2.444015 2.185538 1.091729 1.769117 3.081336 8 H 3.073518 2.178630 1.093078 1.752620 2.655090 6 7 8 6 H 0.000000 7 H 2.655100 0.000000 8 H 2.432887 1.761203 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.8482481 19.9081811 19.8560991 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1688344664 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.75D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000370 -0.000855 -0.000926 Rot= 1.000000 0.000071 0.000000 -0.000178 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8573779809 A.U. after 6 cycles NFock= 6 Conv=0.29D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000545742 0.001875429 0.001480022 2 6 0.000572088 -0.002669896 -0.001430001 3 6 0.000571310 0.002669881 -0.001430398 4 1 -0.000624735 -0.001875462 0.001448348 5 1 -0.000003237 0.000089689 -0.000165033 6 1 -0.000000969 -0.000125405 0.000124115 7 1 0.000116202 -0.000089705 -0.000117504 8 1 -0.000084918 0.000125470 0.000090451 ------------------------------------------------------------------- Cartesian Forces: Max 0.002669896 RMS 0.001139171 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001895157 RMS 0.000562235 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 561 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01338 0.05280 0.05361 0.05416 0.15960 Eigenvalues --- 0.16000 0.16000 0.16000 0.16135 0.16729 Eigenvalues --- 0.28278 0.34626 0.34636 0.34636 0.34636 Eigenvalues --- 0.34643 0.355961000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.75485198D-06 EMin= 1.33752462D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00293004 RMS(Int)= 0.00000690 Iteration 2 RMS(Cart)= 0.00000666 RMS(Int)= 0.00000147 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000147 Iteration 1 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000073 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06449 -0.00001 0.00000 0.00002 0.00002 2.06451 R2 2.89479 -0.00003 0.00000 -0.00027 -0.00027 2.89452 R3 2.06307 0.00008 0.00000 0.00004 0.00004 2.06311 R4 2.06562 -0.00007 0.00000 0.00000 0.00000 2.06562 R5 2.06449 -0.00001 0.00000 0.00002 0.00002 2.06451 R6 2.06307 0.00008 0.00000 0.00004 0.00004 2.06311 R7 2.06562 -0.00007 0.00000 0.00000 0.00000 2.06562 A1 1.94679 -0.00006 0.00000 -0.00009 -0.00010 1.94670 A2 1.88816 -0.00060 0.00000 0.00269 0.00268 1.89084 A3 1.86097 0.00064 0.00000 -0.00260 -0.00261 1.85836 A4 1.94998 -0.00026 0.00000 0.00137 0.00137 1.95136 A5 1.93889 0.00029 0.00000 -0.00152 -0.00152 1.93737 A6 1.87510 -0.00001 0.00000 0.00008 0.00008 1.87518 A7 1.94679 -0.00006 0.00000 -0.00009 -0.00010 1.94669 A8 1.94999 -0.00026 0.00000 0.00137 0.00137 1.95136 A9 1.93888 0.00029 0.00000 -0.00152 -0.00152 1.93736 A10 1.88816 -0.00060 0.00000 0.00269 0.00268 1.89084 A11 1.86097 0.00064 0.00000 -0.00260 -0.00261 1.85836 A12 1.87511 -0.00001 0.00000 0.00008 0.00008 1.87519 D1 -1.39627 0.00190 0.00000 0.00000 0.00000 -1.39627 D2 0.71958 0.00091 0.00000 0.00436 0.00436 0.72393 D3 2.81326 0.00093 0.00000 0.00435 0.00435 2.81760 D4 0.71958 0.00091 0.00000 0.00435 0.00436 0.72393 D5 2.83542 -0.00008 0.00000 0.00871 0.00871 2.84413 D6 -1.35408 -0.00006 0.00000 0.00870 0.00870 -1.34538 D7 2.81325 0.00093 0.00000 0.00435 0.00435 2.81760 D8 -1.35409 -0.00006 0.00000 0.00870 0.00870 -1.34539 D9 0.73959 -0.00004 0.00000 0.00870 0.00869 0.74828 Item Value Threshold Converged? Maximum Force 0.000130 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.006473 0.001800 NO RMS Displacement 0.002930 0.001200 NO Predicted change in Energy=-2.888304D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.662022 -0.645903 1.670961 2 6 0 0.003122 0.004785 1.098489 3 6 0 1.425386 -0.004787 1.667016 4 1 0 1.512627 0.645905 2.540243 5 1 0 -0.423355 1.009754 1.089770 6 1 0 -0.010257 -0.365708 0.070199 7 1 0 1.740362 -1.009754 1.954685 8 1 0 2.143897 0.365710 0.931288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092491 0.000000 3 C 2.183648 1.531715 0.000000 4 H 2.674606 2.183642 1.092491 0.000000 5 H 1.770860 1.091752 2.186402 2.446280 0.000000 6 H 1.750927 1.093081 2.177421 3.073053 1.761270 7 H 2.446290 2.186404 1.091752 1.770862 3.083531 8 H 3.073054 2.177416 1.093080 1.750927 2.651546 6 7 8 6 H 0.000000 7 H 2.651556 0.000000 8 H 2.432454 1.761274 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.8426896 19.9170972 19.8542173 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1706276547 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.75D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000327 0.000794 0.000817 Rot= 1.000000 -0.000066 -0.000000 0.000166 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8573808630 A.U. after 6 cycles NFock= 6 Conv=0.36D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000643588 0.002100905 0.001640048 2 6 0.000637501 -0.003203759 -0.001641587 3 6 0.000669761 0.003203748 -0.001628753 4 1 -0.000664166 -0.002100945 0.001631735 5 1 -0.000000342 -0.000000318 -0.000000834 6 1 -0.000000857 0.000001411 -0.000000310 7 1 0.000000907 0.000000310 -0.000000536 8 1 0.000000783 -0.000001353 0.000000238 ------------------------------------------------------------------- Cartesian Forces: Max 0.003203759 RMS 0.001319187 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002166882 RMS 0.000638348 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 561 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.88D-06 DEPred=-2.89D-06 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 2.04D-02 DXNew= 5.0454D-01 6.1126D-02 Trust test= 9.98D-01 RLast= 2.04D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01340 0.05265 0.05362 0.05431 0.15958 Eigenvalues --- 0.16000 0.16000 0.16000 0.16136 0.16729 Eigenvalues --- 0.28278 0.34626 0.34636 0.34636 0.34636 Eigenvalues --- 0.34643 0.355951000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.34047480D-02 Quartic linear search produced a step of 0.00010. Iteration 1 RMS(Cart)= 0.00001316 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06451 -0.00000 0.00000 -0.00000 -0.00000 2.06451 R2 2.89452 0.00000 -0.00000 0.00000 0.00000 2.89452 R3 2.06311 -0.00000 0.00000 -0.00000 -0.00000 2.06311 R4 2.06562 -0.00000 0.00000 -0.00000 -0.00000 2.06562 R5 2.06451 -0.00000 0.00000 -0.00000 -0.00000 2.06451 R6 2.06311 -0.00000 0.00000 -0.00000 -0.00000 2.06311 R7 2.06562 -0.00000 0.00000 -0.00000 -0.00000 2.06562 A1 1.94670 -0.00000 -0.00000 0.00002 0.00002 1.94672 A2 1.89084 -0.00071 0.00000 -0.00000 -0.00000 1.89084 A3 1.85836 0.00074 -0.00000 -0.00001 -0.00001 1.85836 A4 1.95136 -0.00039 0.00000 -0.00000 -0.00000 1.95135 A5 1.93737 0.00039 -0.00000 0.00000 0.00000 1.93737 A6 1.87518 0.00000 0.00000 -0.00002 -0.00002 1.87516 A7 1.94669 -0.00000 -0.00000 0.00002 0.00002 1.94671 A8 1.95136 -0.00039 0.00000 -0.00000 -0.00000 1.95136 A9 1.93736 0.00039 -0.00000 0.00000 0.00000 1.93736 A10 1.89084 -0.00071 0.00000 -0.00000 -0.00000 1.89084 A11 1.85836 0.00074 -0.00000 -0.00001 -0.00001 1.85836 A12 1.87519 0.00000 0.00000 -0.00002 -0.00002 1.87517 D1 -1.39627 0.00217 0.00000 0.00000 0.00000 -1.39627 D2 0.72393 0.00098 0.00000 0.00001 0.00002 0.72395 D3 2.81760 0.00099 0.00000 -0.00001 -0.00001 2.81760 D4 0.72393 0.00098 0.00000 0.00001 0.00002 0.72395 D5 2.84413 -0.00022 0.00000 0.00003 0.00003 2.84416 D6 -1.34538 -0.00021 0.00000 0.00001 0.00001 -1.34538 D7 2.81760 0.00099 0.00000 -0.00001 -0.00001 2.81759 D8 -1.34539 -0.00021 0.00000 0.00001 0.00001 -1.34538 D9 0.74828 -0.00020 0.00000 -0.00002 -0.00002 0.74827 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000039 0.001800 YES RMS Displacement 0.000013 0.001200 YES Predicted change in Energy=-6.545746D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0925 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5317 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0918 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0931 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0925 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0918 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0931 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.5375 -DE/DX = 0.0 ! ! A2 A(1,2,5) 108.3372 -DE/DX = -0.0007 ! ! A3 A(1,2,6) 106.4763 -DE/DX = 0.0007 ! ! A4 A(3,2,5) 111.8044 -DE/DX = -0.0004 ! ! A5 A(3,2,6) 111.003 -DE/DX = 0.0004 ! ! A6 A(5,2,6) 107.44 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.5371 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.8046 -DE/DX = -0.0004 ! ! A9 A(2,3,8) 111.0027 -DE/DX = 0.0004 ! ! A10 A(4,3,7) 108.3374 -DE/DX = -0.0007 ! ! A11 A(4,3,8) 106.4764 -DE/DX = 0.0007 ! ! A12 A(7,3,8) 107.4404 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -80.0002 -DE/DX = 0.0022 ! ! D2 D(1,2,3,7) 41.4783 -DE/DX = 0.001 ! ! D3 D(1,2,3,8) 161.4369 -DE/DX = 0.001 ! ! D4 D(5,2,3,4) 41.4783 -DE/DX = 0.001 ! ! D5 D(5,2,3,7) 162.9568 -DE/DX = -0.0002 ! ! D6 D(5,2,3,8) -77.0847 -DE/DX = -0.0002 ! ! D7 D(6,2,3,4) 161.4365 -DE/DX = 0.001 ! ! D8 D(6,2,3,7) -77.0851 -DE/DX = -0.0002 ! ! D9 D(6,2,3,8) 42.8735 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00075746 RMS(Int)= 0.00126555 Iteration 2 RMS(Cart)= 0.00000134 RMS(Int)= 0.00126555 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126555 Iteration 1 RMS(Cart)= 0.00044545 RMS(Int)= 0.00074457 Iteration 2 RMS(Cart)= 0.00026207 RMS(Int)= 0.00082984 Iteration 3 RMS(Cart)= 0.00015420 RMS(Int)= 0.00094506 Iteration 4 RMS(Cart)= 0.00009074 RMS(Int)= 0.00102809 Iteration 5 RMS(Cart)= 0.00005340 RMS(Int)= 0.00108093 Iteration 6 RMS(Cart)= 0.00003142 RMS(Int)= 0.00111320 Iteration 7 RMS(Cart)= 0.00001849 RMS(Int)= 0.00113256 Iteration 8 RMS(Cart)= 0.00001088 RMS(Int)= 0.00114407 Iteration 9 RMS(Cart)= 0.00000640 RMS(Int)= 0.00115089 Iteration 10 RMS(Cart)= 0.00000377 RMS(Int)= 0.00115491 Iteration 11 RMS(Cart)= 0.00000222 RMS(Int)= 0.00115729 Iteration 12 RMS(Cart)= 0.00000131 RMS(Int)= 0.00115868 Iteration 13 RMS(Cart)= 0.00000077 RMS(Int)= 0.00115951 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.661986 -0.643913 1.673020 2 6 0 0.003467 0.003862 1.097610 3 6 0 1.425743 -0.003864 1.666141 4 1 0 1.511182 0.643915 2.541710 5 1 0 -0.422856 1.008901 1.089506 6 1 0 -0.011136 -0.366490 0.069285 7 1 0 1.740182 -1.008902 1.954149 8 1 0 2.145164 0.366492 0.931232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092492 0.000000 3 C 2.183649 1.531716 0.000000 4 H 2.671289 2.183643 1.092491 0.000000 5 H 1.769030 1.091751 2.185296 2.445938 0.000000 6 H 1.752864 1.093080 2.178547 3.074289 1.761267 7 H 2.445949 2.185298 1.091752 1.769031 3.081861 8 H 3.074290 2.178542 1.093079 1.752865 2.651879 6 7 8 6 H 0.000000 7 H 2.651890 0.000000 8 H 2.435127 1.761271 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.8414593 19.9110742 19.8600957 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1704964941 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.75D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000368 -0.000858 -0.000921 Rot= 1.000000 0.000072 0.000000 -0.000179 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8574235360 A.U. after 6 cycles NFock= 6 Conv=0.29D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000532057 0.001846916 0.001444897 2 6 0.000558431 -0.002625967 -0.001395281 3 6 0.000557268 0.002625950 -0.001395826 4 1 -0.000610445 -0.001846944 0.001413473 5 1 -0.000003379 0.000089113 -0.000165253 6 1 -0.000001156 -0.000124769 0.000124599 7 1 0.000116449 -0.000089128 -0.000117552 8 1 -0.000085110 0.000124829 0.000090942 ------------------------------------------------------------------- Cartesian Forces: Max 0.002625967 RMS 0.001118133 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001858718 RMS 0.000551594 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 562 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01341 0.05282 0.05362 0.05415 0.15961 Eigenvalues --- 0.16000 0.16000 0.16000 0.16135 0.16729 Eigenvalues --- 0.28278 0.34626 0.34636 0.34636 0.34636 Eigenvalues --- 0.34643 0.355951000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.73008331D-06 EMin= 1.34080374D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00291879 RMS(Int)= 0.00000685 Iteration 2 RMS(Cart)= 0.00000661 RMS(Int)= 0.00000146 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000146 Iteration 1 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000073 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06451 -0.00001 0.00000 0.00002 0.00002 2.06453 R2 2.89452 -0.00003 0.00000 -0.00027 -0.00027 2.89426 R3 2.06311 0.00008 0.00000 0.00004 0.00004 2.06315 R4 2.06562 -0.00007 0.00000 0.00000 0.00000 2.06562 R5 2.06451 -0.00001 0.00000 0.00002 0.00002 2.06453 R6 2.06311 0.00008 0.00000 0.00004 0.00004 2.06315 R7 2.06562 -0.00007 0.00000 0.00000 0.00000 2.06562 A1 1.94670 -0.00006 0.00000 -0.00009 -0.00010 1.94660 A2 1.88798 -0.00058 0.00000 0.00268 0.00267 1.89066 A3 1.86133 0.00063 0.00000 -0.00259 -0.00260 1.85873 A4 1.94980 -0.00025 0.00000 0.00137 0.00137 1.95117 A5 1.93894 0.00029 0.00000 -0.00151 -0.00151 1.93743 A6 1.87518 -0.00001 0.00000 0.00008 0.00008 1.87526 A7 1.94669 -0.00006 0.00000 -0.00009 -0.00010 1.94659 A8 1.94980 -0.00025 0.00000 0.00137 0.00137 1.95117 A9 1.93893 0.00029 0.00000 -0.00151 -0.00151 1.93742 A10 1.88798 -0.00058 0.00000 0.00268 0.00267 1.89066 A11 1.86133 0.00063 0.00000 -0.00259 -0.00260 1.85873 A12 1.87519 -0.00001 0.00000 0.00008 0.00008 1.87526 D1 -1.38754 0.00186 0.00000 0.00000 0.00000 -1.38754 D2 0.72788 0.00089 0.00000 0.00434 0.00434 0.73222 D3 2.82156 0.00091 0.00000 0.00433 0.00433 2.82590 D4 0.72788 0.00089 0.00000 0.00434 0.00434 0.73222 D5 2.84329 -0.00007 0.00000 0.00868 0.00868 2.85197 D6 -1.34620 -0.00006 0.00000 0.00867 0.00867 -1.33753 D7 2.82156 0.00091 0.00000 0.00433 0.00433 2.82589 D8 -1.34621 -0.00006 0.00000 0.00867 0.00867 -1.33754 D9 0.74748 -0.00004 0.00000 0.00867 0.00866 0.75614 Item Value Threshold Converged? Maximum Force 0.000129 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.006458 0.001800 NO RMS Displacement 0.002919 0.001200 NO Predicted change in Energy=-2.875741D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.662823 -0.642637 1.673621 2 6 0 0.003229 0.004717 1.098409 3 6 0 1.425364 -0.004719 1.666885 4 1 0 1.511374 0.642639 2.542722 5 1 0 -0.421705 1.010326 1.086088 6 1 0 -0.010749 -0.369531 0.071487 7 1 0 1.741705 -1.010327 1.950880 8 1 0 2.143366 0.369534 0.932560 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092502 0.000000 3 C 2.183463 1.531575 0.000000 4 H 2.671030 2.183457 1.092502 0.000000 5 H 1.770768 1.091774 2.186163 2.448218 0.000000 6 H 1.751177 1.093082 2.177339 3.073817 1.761337 7 H 2.448228 2.186165 1.091774 1.770770 3.084031 8 H 3.073818 2.177334 1.093081 1.751177 2.648354 6 7 8 6 H 0.000000 7 H 2.648364 0.000000 8 H 2.434723 1.761341 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.8359984 19.9198990 19.8581750 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1722561038 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.75D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000324 0.000795 0.000810 Rot= 1.000000 -0.000066 -0.000000 0.000166 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8574264058 A.U. after 6 cycles NFock= 6 Conv=0.36D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000629191 0.002071994 0.001603161 2 6 0.000623247 -0.003159469 -0.001604666 3 6 0.000654636 0.003159458 -0.001592174 4 1 -0.000649177 -0.002072029 0.001595091 5 1 -0.000000336 -0.000000321 -0.000000829 6 1 -0.000000842 0.000001386 -0.000000303 7 1 0.000000892 0.000000314 -0.000000523 8 1 0.000000772 -0.000001333 0.000000243 ------------------------------------------------------------------- Cartesian Forces: Max 0.003159469 RMS 0.001297588 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002129251 RMS 0.000627283 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 562 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.87D-06 DEPred=-2.88D-06 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 2.03D-02 DXNew= 5.0454D-01 6.0913D-02 Trust test= 9.98D-01 RLast= 2.03D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01344 0.05267 0.05363 0.05431 0.15958 Eigenvalues --- 0.16000 0.16000 0.16000 0.16135 0.16730 Eigenvalues --- 0.28279 0.34627 0.34636 0.34636 0.34636 Eigenvalues --- 0.34643 0.355941000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.34370203D-02 Quartic linear search produced a step of 0.00012. Iteration 1 RMS(Cart)= 0.00001295 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06453 -0.00000 0.00000 -0.00000 -0.00000 2.06453 R2 2.89426 0.00000 -0.00000 0.00000 0.00000 2.89426 R3 2.06315 -0.00000 0.00000 -0.00000 -0.00000 2.06315 R4 2.06562 -0.00000 0.00000 -0.00000 -0.00000 2.06562 R5 2.06453 -0.00000 0.00000 -0.00000 -0.00000 2.06453 R6 2.06315 -0.00000 0.00000 -0.00000 -0.00000 2.06315 R7 2.06562 -0.00000 0.00000 -0.00000 -0.00000 2.06562 A1 1.94660 -0.00000 -0.00000 0.00002 0.00002 1.94662 A2 1.89066 -0.00070 0.00000 -0.00000 -0.00000 1.89065 A3 1.85873 0.00072 -0.00000 -0.00001 -0.00001 1.85872 A4 1.95117 -0.00038 0.00000 -0.00000 -0.00000 1.95117 A5 1.93743 0.00038 -0.00000 0.00000 0.00000 1.93743 A6 1.87526 0.00000 0.00000 -0.00002 -0.00002 1.87524 A7 1.94659 -0.00000 -0.00000 0.00002 0.00002 1.94661 A8 1.95117 -0.00038 0.00000 -0.00000 -0.00000 1.95117 A9 1.93742 0.00038 -0.00000 0.00000 0.00000 1.93742 A10 1.89066 -0.00070 0.00000 -0.00000 -0.00000 1.89066 A11 1.85873 0.00072 -0.00000 -0.00001 -0.00001 1.85873 A12 1.87526 0.00000 0.00000 -0.00002 -0.00002 1.87525 D1 -1.38754 0.00213 0.00000 0.00000 0.00000 -1.38754 D2 0.73222 0.00096 0.00000 0.00001 0.00002 0.73223 D3 2.82590 0.00097 0.00000 -0.00001 -0.00001 2.82589 D4 0.73222 0.00096 0.00000 0.00001 0.00002 0.73223 D5 2.85197 -0.00021 0.00000 0.00003 0.00003 2.85200 D6 -1.33753 -0.00020 0.00000 0.00001 0.00001 -1.33753 D7 2.82589 0.00097 0.00000 -0.00001 -0.00001 2.82588 D8 -1.33754 -0.00020 0.00000 0.00001 0.00001 -1.33753 D9 0.75614 -0.00019 0.00000 -0.00002 -0.00002 0.75612 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000038 0.001800 YES RMS Displacement 0.000013 0.001200 YES Predicted change in Energy=-6.435154D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0925 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5316 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0918 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0931 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0925 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0918 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0931 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.5319 -DE/DX = 0.0 ! ! A2 A(1,2,5) 108.3266 -DE/DX = -0.0007 ! ! A3 A(1,2,6) 106.4974 -DE/DX = 0.0007 ! ! A4 A(3,2,5) 111.7937 -DE/DX = -0.0004 ! ! A5 A(3,2,6) 111.0063 -DE/DX = 0.0004 ! ! A6 A(5,2,6) 107.4443 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.5314 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.7939 -DE/DX = -0.0004 ! ! A9 A(2,3,8) 111.0059 -DE/DX = 0.0004 ! ! A10 A(4,3,7) 108.3267 -DE/DX = -0.0007 ! ! A11 A(4,3,8) 106.4975 -DE/DX = 0.0007 ! ! A12 A(7,3,8) 107.4447 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -79.5002 -DE/DX = 0.0021 ! ! D2 D(1,2,3,7) 41.9529 -DE/DX = 0.001 ! ! D3 D(1,2,3,8) 161.9119 -DE/DX = 0.001 ! ! D4 D(5,2,3,4) 41.953 -DE/DX = 0.001 ! ! D5 D(5,2,3,7) 163.4061 -DE/DX = -0.0002 ! ! D6 D(5,2,3,8) -76.6349 -DE/DX = -0.0002 ! ! D7 D(6,2,3,4) 161.9115 -DE/DX = 0.001 ! ! D8 D(6,2,3,7) -76.6354 -DE/DX = -0.0002 ! ! D9 D(6,2,3,8) 43.3236 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00075669 RMS(Int)= 0.00126558 Iteration 2 RMS(Cart)= 0.00000135 RMS(Int)= 0.00126558 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126558 Iteration 1 RMS(Cart)= 0.00044501 RMS(Int)= 0.00074462 Iteration 2 RMS(Cart)= 0.00026183 RMS(Int)= 0.00082990 Iteration 3 RMS(Cart)= 0.00015407 RMS(Int)= 0.00094513 Iteration 4 RMS(Cart)= 0.00009066 RMS(Int)= 0.00102817 Iteration 5 RMS(Cart)= 0.00005335 RMS(Int)= 0.00108103 Iteration 6 RMS(Cart)= 0.00003140 RMS(Int)= 0.00111330 Iteration 7 RMS(Cart)= 0.00001848 RMS(Int)= 0.00113267 Iteration 8 RMS(Cart)= 0.00001087 RMS(Int)= 0.00114418 Iteration 9 RMS(Cart)= 0.00000640 RMS(Int)= 0.00115100 Iteration 10 RMS(Cart)= 0.00000377 RMS(Int)= 0.00115503 Iteration 11 RMS(Cart)= 0.00000222 RMS(Int)= 0.00115740 Iteration 12 RMS(Cart)= 0.00000130 RMS(Int)= 0.00115880 Iteration 13 RMS(Cart)= 0.00000077 RMS(Int)= 0.00115962 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.662785 -0.640639 1.675670 2 6 0 0.003572 0.003791 1.097534 3 6 0 1.425719 -0.003793 1.666015 4 1 0 1.509934 0.640641 2.544180 5 1 0 -0.421211 1.009471 1.085824 6 1 0 -0.011623 -0.370316 0.070577 7 1 0 1.741529 -1.009471 1.950348 8 1 0 2.144626 0.370319 0.932504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092503 0.000000 3 C 2.183464 1.531577 0.000000 4 H 2.667714 2.183458 1.092502 0.000000 5 H 1.768937 1.091774 2.185057 2.447889 0.000000 6 H 1.753114 1.093082 2.178465 3.075041 1.761335 7 H 2.447899 2.185059 1.091774 1.768938 3.082365 8 H 3.075043 2.178460 1.093081 1.753114 2.648687 6 7 8 6 H 0.000000 7 H 2.648697 0.000000 8 H 2.437389 1.761339 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.8347943 19.9138826 19.8640464 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1721266641 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.75D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000366 -0.000861 -0.000916 Rot= 1.000000 0.000072 0.000000 -0.000180 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8574682830 A.U. after 6 cycles NFock= 6 Conv=0.29D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000518111 0.001816873 0.001409075 2 6 0.000544499 -0.002579720 -0.001359858 3 6 0.000542939 0.002579702 -0.001360555 4 1 -0.000595862 -0.001816896 0.001377912 5 1 -0.000003518 0.000088540 -0.000165473 6 1 -0.000001343 -0.000124133 0.000125076 7 1 0.000116695 -0.000088554 -0.000117603 8 1 -0.000085300 0.000124188 0.000091427 ------------------------------------------------------------------- Cartesian Forces: Max 0.002579720 RMS 0.001096278 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001821010 RMS 0.000540584 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 563 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01344 0.05284 0.05362 0.05414 0.15962 Eigenvalues --- 0.16000 0.16000 0.16000 0.16134 0.16730 Eigenvalues --- 0.28279 0.34627 0.34636 0.34636 0.34636 Eigenvalues --- 0.34643 0.355941000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.70588036D-06 EMin= 1.34403278D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00290778 RMS(Int)= 0.00000679 Iteration 2 RMS(Cart)= 0.00000657 RMS(Int)= 0.00000145 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000145 Iteration 1 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000073 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06453 -0.00001 0.00000 0.00002 0.00002 2.06455 R2 2.89426 -0.00003 0.00000 -0.00026 -0.00026 2.89400 R3 2.06315 0.00008 0.00000 0.00004 0.00004 2.06320 R4 2.06562 -0.00007 0.00000 0.00000 0.00000 2.06563 R5 2.06453 -0.00001 0.00000 0.00002 0.00002 2.06455 R6 2.06315 0.00008 0.00000 0.00004 0.00004 2.06320 R7 2.06562 -0.00007 0.00000 0.00000 0.00000 2.06562 A1 1.94660 -0.00006 0.00000 -0.00009 -0.00010 1.94650 A2 1.88779 -0.00057 0.00000 0.00267 0.00266 1.89046 A3 1.86169 0.00062 0.00000 -0.00259 -0.00259 1.85911 A4 1.94961 -0.00024 0.00000 0.00137 0.00137 1.95098 A5 1.93899 0.00028 0.00000 -0.00150 -0.00150 1.93749 A6 1.87525 -0.00001 0.00000 0.00008 0.00008 1.87533 A7 1.94659 -0.00006 0.00000 -0.00009 -0.00010 1.94649 A8 1.94961 -0.00024 0.00000 0.00137 0.00137 1.95098 A9 1.93899 0.00028 0.00000 -0.00150 -0.00150 1.93748 A10 1.88780 -0.00057 0.00000 0.00267 0.00266 1.89046 A11 1.86170 0.00062 0.00000 -0.00259 -0.00259 1.85911 A12 1.87526 -0.00001 0.00000 0.00008 0.00008 1.87534 D1 -1.37882 0.00182 0.00000 0.00000 0.00000 -1.37881 D2 0.73616 0.00088 0.00000 0.00432 0.00433 0.74049 D3 2.82985 0.00089 0.00000 0.00432 0.00432 2.83417 D4 0.73616 0.00088 0.00000 0.00432 0.00433 0.74049 D5 2.85114 -0.00007 0.00000 0.00865 0.00865 2.85979 D6 -1.33835 -0.00005 0.00000 0.00864 0.00864 -1.32971 D7 2.82985 0.00089 0.00000 0.00432 0.00432 2.83417 D8 -1.33836 -0.00005 0.00000 0.00864 0.00864 -1.32972 D9 0.75533 -0.00004 0.00000 0.00864 0.00864 0.76397 Item Value Threshold Converged? Maximum Force 0.000129 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.006444 0.001800 NO RMS Displacement 0.002908 0.001200 NO Predicted change in Energy=-2.863454D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.663617 -0.639362 1.676265 2 6 0 0.003335 0.004646 1.098327 3 6 0 1.425345 -0.004648 1.666752 4 1 0 1.510126 0.639364 2.545185 5 1 0 -0.420062 1.010878 1.082414 6 1 0 -0.011250 -0.373338 0.072781 7 1 0 1.743047 -1.010878 1.947086 8 1 0 2.142837 0.373341 0.933843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092513 0.000000 3 C 2.183280 1.531439 0.000000 4 H 2.667456 2.183274 1.092512 0.000000 5 H 1.770669 1.091797 2.185925 2.450173 0.000000 6 H 1.751432 1.093082 2.177264 3.074562 1.761403 7 H 2.450184 2.185928 1.091797 1.770671 3.084509 8 H 3.074563 2.177259 1.093081 1.751432 2.645180 6 7 8 6 H 0.000000 7 H 2.645190 0.000000 8 H 2.437015 1.761407 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.8294334 19.9226146 19.8620850 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1738519035 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.75D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000321 0.000795 0.000803 Rot= 1.000000 -0.000066 -0.000000 0.000166 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8574711406 A.U. after 6 cycles NFock= 6 Conv=0.36D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000614539 0.002041564 0.001565608 2 6 0.000608743 -0.003112866 -0.001567075 3 6 0.000639229 0.003112855 -0.001554938 4 1 -0.000633912 -0.002041594 0.001557788 5 1 -0.000000330 -0.000000323 -0.000000824 6 1 -0.000000828 0.000001360 -0.000000295 7 1 0.000000877 0.000000317 -0.000000511 8 1 0.000000760 -0.000001314 0.000000247 ------------------------------------------------------------------- Cartesian Forces: Max 0.003112866 RMS 0.001275179 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002090378 RMS 0.000615851 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 563 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.86D-06 DEPred=-2.86D-06 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 2.02D-02 DXNew= 5.0454D-01 6.0704D-02 Trust test= 9.98D-01 RLast= 2.02D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01347 0.05270 0.05363 0.05430 0.15959 Eigenvalues --- 0.16000 0.16000 0.16000 0.16135 0.16730 Eigenvalues --- 0.28280 0.34627 0.34636 0.34636 0.34636 Eigenvalues --- 0.34643 0.355931000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.34687703D-02 Quartic linear search produced a step of 0.00014. Iteration 1 RMS(Cart)= 0.00001273 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06455 -0.00000 0.00000 -0.00000 -0.00000 2.06455 R2 2.89400 0.00000 -0.00000 0.00000 0.00000 2.89400 R3 2.06320 -0.00000 0.00000 -0.00000 -0.00000 2.06320 R4 2.06563 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R5 2.06455 -0.00000 0.00000 -0.00000 -0.00000 2.06455 R6 2.06320 -0.00000 0.00000 -0.00000 -0.00000 2.06320 R7 2.06562 -0.00000 0.00000 -0.00000 -0.00000 2.06562 A1 1.94650 -0.00000 -0.00000 0.00002 0.00002 1.94652 A2 1.89046 -0.00069 0.00000 -0.00000 -0.00000 1.89046 A3 1.85911 0.00071 -0.00000 -0.00001 -0.00001 1.85910 A4 1.95098 -0.00037 0.00000 -0.00000 -0.00000 1.95098 A5 1.93749 0.00038 -0.00000 0.00000 0.00000 1.93749 A6 1.87533 0.00000 0.00000 -0.00002 -0.00002 1.87531 A7 1.94649 -0.00000 -0.00000 0.00002 0.00002 1.94651 A8 1.95098 -0.00037 0.00000 -0.00000 -0.00000 1.95098 A9 1.93748 0.00038 -0.00000 0.00000 0.00000 1.93748 A10 1.89046 -0.00069 0.00000 -0.00000 -0.00000 1.89046 A11 1.85911 0.00071 -0.00000 -0.00001 -0.00001 1.85910 A12 1.87534 0.00000 0.00000 -0.00002 -0.00002 1.87532 D1 -1.37881 0.00209 0.00000 0.00000 0.00000 -1.37881 D2 0.74049 0.00094 0.00000 0.00001 0.00001 0.74050 D3 2.83417 0.00095 0.00000 -0.00001 -0.00001 2.83417 D4 0.74049 0.00094 0.00000 0.00001 0.00001 0.74050 D5 2.85979 -0.00021 0.00000 0.00003 0.00003 2.85981 D6 -1.32971 -0.00020 0.00000 0.00001 0.00001 -1.32971 D7 2.83417 0.00095 0.00000 -0.00001 -0.00001 2.83416 D8 -1.32972 -0.00020 0.00000 0.00001 0.00001 -1.32971 D9 0.76397 -0.00019 0.00000 -0.00002 -0.00002 0.76395 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000037 0.001800 YES RMS Displacement 0.000013 0.001200 YES Predicted change in Energy=-6.320797D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0925 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5314 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0918 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0931 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0925 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0918 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0931 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.5262 -DE/DX = 0.0 ! ! A2 A(1,2,5) 108.3152 -DE/DX = -0.0007 ! ! A3 A(1,2,6) 106.5189 -DE/DX = 0.0007 ! ! A4 A(3,2,5) 111.7829 -DE/DX = -0.0004 ! ! A5 A(3,2,6) 111.0099 -DE/DX = 0.0004 ! ! A6 A(5,2,6) 107.4485 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.5258 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.7831 -DE/DX = -0.0004 ! ! A9 A(2,3,8) 111.0095 -DE/DX = 0.0004 ! ! A10 A(4,3,7) 108.3154 -DE/DX = -0.0007 ! ! A11 A(4,3,8) 106.519 -DE/DX = 0.0007 ! ! A12 A(7,3,8) 107.4489 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -79.0002 -DE/DX = 0.0021 ! ! D2 D(1,2,3,7) 42.4267 -DE/DX = 0.0009 ! ! D3 D(1,2,3,8) 162.3862 -DE/DX = 0.001 ! ! D4 D(5,2,3,4) 42.4267 -DE/DX = 0.0009 ! ! D5 D(5,2,3,7) 163.8536 -DE/DX = -0.0002 ! ! D6 D(5,2,3,8) -76.1869 -DE/DX = -0.0002 ! ! D7 D(6,2,3,4) 162.3858 -DE/DX = 0.001 ! ! D8 D(6,2,3,7) -76.1873 -DE/DX = -0.0002 ! ! D9 D(6,2,3,8) 43.7722 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00075592 RMS(Int)= 0.00126561 Iteration 2 RMS(Cart)= 0.00000135 RMS(Int)= 0.00126561 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126561 Iteration 1 RMS(Cart)= 0.00044458 RMS(Int)= 0.00074467 Iteration 2 RMS(Cart)= 0.00026159 RMS(Int)= 0.00082995 Iteration 3 RMS(Cart)= 0.00015393 RMS(Int)= 0.00094520 Iteration 4 RMS(Cart)= 0.00009059 RMS(Int)= 0.00102825 Iteration 5 RMS(Cart)= 0.00005331 RMS(Int)= 0.00108112 Iteration 6 RMS(Cart)= 0.00003138 RMS(Int)= 0.00111340 Iteration 7 RMS(Cart)= 0.00001847 RMS(Int)= 0.00113277 Iteration 8 RMS(Cart)= 0.00001087 RMS(Int)= 0.00114429 Iteration 9 RMS(Cart)= 0.00000640 RMS(Int)= 0.00115111 Iteration 10 RMS(Cart)= 0.00000376 RMS(Int)= 0.00115514 Iteration 11 RMS(Cart)= 0.00000222 RMS(Int)= 0.00115752 Iteration 12 RMS(Cart)= 0.00000130 RMS(Int)= 0.00115892 Iteration 13 RMS(Cart)= 0.00000077 RMS(Int)= 0.00115974 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.663576 -0.637356 1.678304 2 6 0 0.003676 0.003716 1.097456 3 6 0 1.425697 -0.003718 1.665886 4 1 0 1.508691 0.637358 2.546634 5 1 0 -0.419574 1.010019 1.082150 6 1 0 -0.012118 -0.374127 0.071877 7 1 0 1.742875 -1.010020 1.946558 8 1 0 2.144089 0.374129 0.933786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092513 0.000000 3 C 2.183281 1.531441 0.000000 4 H 2.664140 2.183275 1.092513 0.000000 5 H 1.768837 1.091797 2.184819 2.449856 0.000000 6 H 1.753367 1.093082 2.178390 3.075775 1.761401 7 H 2.449867 2.184822 1.091797 1.768838 3.082846 8 H 3.075776 2.178385 1.093081 1.753368 2.645512 6 7 8 6 H 0.000000 7 H 2.645523 0.000000 8 H 2.439674 1.761405 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.8282563 19.9166055 19.8679491 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1737242588 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.75D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000364 -0.000864 -0.000911 Rot= 1.000000 0.000072 0.000000 -0.000180 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8575121955 A.U. after 6 cycles NFock= 6 Conv=0.29D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000503919 0.001785317 0.001372593 2 6 0.000530307 -0.002531180 -0.001323769 3 6 0.000528341 0.002531162 -0.001324624 4 1 -0.000581001 -0.001785335 0.001341701 5 1 -0.000003654 0.000087970 -0.000165696 6 1 -0.000001529 -0.000123499 0.000125548 7 1 0.000116941 -0.000087983 -0.000117658 8 1 -0.000085485 0.000123547 0.000091905 ------------------------------------------------------------------- Cartesian Forces: Max 0.002531180 RMS 0.001073623 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001782063 RMS 0.000529214 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 564 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01347 0.05287 0.05363 0.05414 0.15963 Eigenvalues --- 0.16000 0.16000 0.16000 0.16134 0.16730 Eigenvalues --- 0.28280 0.34627 0.34636 0.34636 0.34636 Eigenvalues --- 0.34643 0.355931000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.68225110D-06 EMin= 1.34720947D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00289700 RMS(Int)= 0.00000674 Iteration 2 RMS(Cart)= 0.00000652 RMS(Int)= 0.00000144 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000144 Iteration 1 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000073 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06455 -0.00001 0.00000 0.00002 0.00002 2.06457 R2 2.89400 -0.00003 0.00000 -0.00026 -0.00026 2.89375 R3 2.06320 0.00008 0.00000 0.00004 0.00004 2.06324 R4 2.06563 -0.00008 0.00000 -0.00000 -0.00000 2.06563 R5 2.06455 -0.00001 0.00000 0.00002 0.00002 2.06457 R6 2.06320 0.00008 0.00000 0.00004 0.00004 2.06324 R7 2.06562 -0.00008 0.00000 -0.00000 -0.00000 2.06562 A1 1.94650 -0.00006 0.00000 -0.00009 -0.00010 1.94640 A2 1.88759 -0.00056 0.00000 0.00266 0.00265 1.89025 A3 1.86207 0.00061 0.00000 -0.00258 -0.00258 1.85949 A4 1.94942 -0.00024 0.00000 0.00137 0.00137 1.95079 A5 1.93905 0.00027 0.00000 -0.00150 -0.00150 1.93756 A6 1.87533 -0.00001 0.00000 0.00007 0.00007 1.87540 A7 1.94649 -0.00006 0.00000 -0.00009 -0.00010 1.94639 A8 1.94942 -0.00024 0.00000 0.00137 0.00137 1.95079 A9 1.93905 0.00027 0.00000 -0.00150 -0.00150 1.93755 A10 1.88760 -0.00056 0.00000 0.00266 0.00265 1.89025 A11 1.86207 0.00061 0.00000 -0.00258 -0.00258 1.85949 A12 1.87533 -0.00001 0.00000 0.00007 0.00007 1.87541 D1 -1.37009 0.00178 0.00000 0.00000 0.00000 -1.37009 D2 0.74443 0.00086 0.00000 0.00431 0.00431 0.74874 D3 2.83813 0.00087 0.00000 0.00430 0.00431 2.84244 D4 0.74443 0.00086 0.00000 0.00431 0.00431 0.74874 D5 2.85895 -0.00007 0.00000 0.00862 0.00862 2.86757 D6 -1.33053 -0.00005 0.00000 0.00861 0.00861 -1.32192 D7 2.83813 0.00087 0.00000 0.00430 0.00430 2.84243 D8 -1.33054 -0.00005 0.00000 0.00861 0.00861 -1.32193 D9 0.76316 -0.00003 0.00000 0.00861 0.00861 0.77177 Item Value Threshold Converged? Maximum Force 0.000129 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.006430 0.001800 NO RMS Displacement 0.002897 0.001200 NO Predicted change in Energy=-2.851447D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.664404 -0.636079 1.678894 2 6 0 0.003441 0.004572 1.098241 3 6 0 1.425327 -0.004574 1.666617 4 1 0 1.508884 0.636081 2.547631 5 1 0 -0.418426 1.011408 1.078748 6 1 0 -0.011758 -0.377129 0.074082 7 1 0 1.744390 -1.011409 1.943302 8 1 0 2.142308 0.377132 0.935136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092523 0.000000 3 C 2.183100 1.531305 0.000000 4 H 2.663884 2.183093 1.092523 0.000000 5 H 1.770563 1.091820 2.185689 2.452145 0.000000 6 H 1.751691 1.093082 2.177195 3.075288 1.761468 7 H 2.452156 2.185691 1.091820 1.770565 3.084966 8 H 3.075289 2.177191 1.093081 1.751691 2.642024 6 7 8 6 H 0.000000 7 H 2.642035 0.000000 8 H 2.439329 1.761471 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.8229981 19.9252432 19.8659453 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1754143432 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.75D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000318 0.000796 0.000796 Rot= 1.000000 -0.000066 -0.000000 0.000166 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8575150413 A.U. after 6 cycles NFock= 6 Conv=0.36D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000599647 0.002009632 0.001527427 2 6 0.000594003 -0.003063976 -0.001528852 3 6 0.000623559 0.003063965 -0.001517084 4 1 -0.000618386 -0.002009657 0.001519863 5 1 -0.000000323 -0.000000324 -0.000000818 6 1 -0.000000814 0.000001335 -0.000000287 7 1 0.000000861 0.000000320 -0.000000499 8 1 0.000000748 -0.000001295 0.000000250 ------------------------------------------------------------------- Cartesian Forces: Max 0.003063976 RMS 0.001251978 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002050292 RMS 0.000604061 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 564 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.85D-06 DEPred=-2.85D-06 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 2.02D-02 DXNew= 5.0454D-01 6.0500D-02 Trust test= 9.98D-01 RLast= 2.02D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01350 0.05272 0.05364 0.05429 0.15960 Eigenvalues --- 0.16000 0.16000 0.16000 0.16134 0.16730 Eigenvalues --- 0.28281 0.34627 0.34636 0.34636 0.34636 Eigenvalues --- 0.34643 0.355931000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.34999751D-02 Quartic linear search produced a step of 0.00016. Iteration 1 RMS(Cart)= 0.00001251 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06457 -0.00000 0.00000 -0.00000 -0.00000 2.06457 R2 2.89375 0.00000 -0.00000 0.00000 0.00000 2.89375 R3 2.06324 -0.00000 0.00000 -0.00000 -0.00000 2.06324 R4 2.06563 -0.00000 -0.00000 -0.00000 -0.00000 2.06562 R5 2.06457 -0.00000 0.00000 -0.00000 -0.00000 2.06457 R6 2.06324 -0.00000 0.00000 -0.00000 -0.00000 2.06324 R7 2.06562 -0.00000 -0.00000 -0.00000 -0.00000 2.06562 A1 1.94640 -0.00000 -0.00000 0.00002 0.00002 1.94642 A2 1.89025 -0.00067 0.00000 -0.00000 -0.00000 1.89025 A3 1.85949 0.00070 -0.00000 -0.00001 -0.00001 1.85948 A4 1.95079 -0.00037 0.00000 -0.00000 -0.00000 1.95079 A5 1.93756 0.00037 -0.00000 0.00000 0.00000 1.93756 A6 1.87540 0.00000 0.00000 -0.00002 -0.00002 1.87538 A7 1.94639 -0.00000 -0.00000 0.00002 0.00002 1.94642 A8 1.95079 -0.00037 0.00000 -0.00000 -0.00000 1.95079 A9 1.93755 0.00037 -0.00000 0.00000 0.00000 1.93755 A10 1.89025 -0.00067 0.00000 -0.00000 -0.00000 1.89025 A11 1.85949 0.00070 -0.00000 -0.00001 -0.00001 1.85949 A12 1.87541 0.00000 0.00000 -0.00002 -0.00002 1.87539 D1 -1.37009 0.00205 0.00000 0.00000 0.00000 -1.37009 D2 0.74874 0.00092 0.00000 0.00001 0.00001 0.74875 D3 2.84244 0.00093 0.00000 -0.00001 -0.00001 2.84243 D4 0.74874 0.00092 0.00000 0.00001 0.00001 0.74875 D5 2.86757 -0.00020 0.00000 0.00003 0.00003 2.86759 D6 -1.32192 -0.00019 0.00000 0.00000 0.00001 -1.32192 D7 2.84243 0.00093 0.00000 -0.00001 -0.00001 2.84242 D8 -1.32193 -0.00019 0.00000 0.00001 0.00001 -1.32192 D9 0.77177 -0.00019 0.00000 -0.00002 -0.00002 0.77175 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000037 0.001800 YES RMS Displacement 0.000012 0.001200 YES Predicted change in Energy=-6.202758D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0925 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5313 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0918 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0931 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0925 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0918 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0931 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.5206 -DE/DX = 0.0 ! ! A2 A(1,2,5) 108.3033 -DE/DX = -0.0007 ! ! A3 A(1,2,6) 106.5409 -DE/DX = 0.0007 ! ! A4 A(3,2,5) 111.772 -DE/DX = -0.0004 ! ! A5 A(3,2,6) 111.0138 -DE/DX = 0.0004 ! ! A6 A(5,2,6) 107.4526 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.5201 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.7722 -DE/DX = -0.0004 ! ! A9 A(2,3,8) 111.0135 -DE/DX = 0.0004 ! ! A10 A(4,3,7) 108.3034 -DE/DX = -0.0007 ! ! A11 A(4,3,8) 106.541 -DE/DX = 0.0007 ! ! A12 A(7,3,8) 107.453 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -78.5002 -DE/DX = 0.0021 ! ! D2 D(1,2,3,7) 42.8996 -DE/DX = 0.0009 ! ! D3 D(1,2,3,8) 162.8596 -DE/DX = 0.0009 ! ! D4 D(5,2,3,4) 42.8996 -DE/DX = 0.0009 ! ! D5 D(5,2,3,7) 164.2995 -DE/DX = -0.0002 ! ! D6 D(5,2,3,8) -75.7405 -DE/DX = -0.0002 ! ! D7 D(6,2,3,4) 162.8593 -DE/DX = 0.0009 ! ! D8 D(6,2,3,7) -75.7409 -DE/DX = -0.0002 ! ! D9 D(6,2,3,8) 44.2191 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00075515 RMS(Int)= 0.00126564 Iteration 2 RMS(Cart)= 0.00000135 RMS(Int)= 0.00126564 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126564 Iteration 1 RMS(Cart)= 0.00044415 RMS(Int)= 0.00074472 Iteration 2 RMS(Cart)= 0.00026134 RMS(Int)= 0.00083001 Iteration 3 RMS(Cart)= 0.00015380 RMS(Int)= 0.00094527 Iteration 4 RMS(Cart)= 0.00009051 RMS(Int)= 0.00102833 Iteration 5 RMS(Cart)= 0.00005327 RMS(Int)= 0.00108121 Iteration 6 RMS(Cart)= 0.00003135 RMS(Int)= 0.00111350 Iteration 7 RMS(Cart)= 0.00001845 RMS(Int)= 0.00113288 Iteration 8 RMS(Cart)= 0.00001086 RMS(Int)= 0.00114440 Iteration 9 RMS(Cart)= 0.00000639 RMS(Int)= 0.00115123 Iteration 10 RMS(Cart)= 0.00000376 RMS(Int)= 0.00115526 Iteration 11 RMS(Cart)= 0.00000221 RMS(Int)= 0.00115763 Iteration 12 RMS(Cart)= 0.00000130 RMS(Int)= 0.00115903 Iteration 13 RMS(Cart)= 0.00000077 RMS(Int)= 0.00115986 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.664361 -0.634065 1.680923 2 6 0 0.003780 0.003639 1.097375 3 6 0 1.425678 -0.003641 1.665756 4 1 0 1.507455 0.634067 2.549072 5 1 0 -0.417943 1.010547 1.078485 6 1 0 -0.012622 -0.377921 0.073183 7 1 0 1.744221 -1.010547 1.942778 8 1 0 2.143554 0.377924 0.935080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092524 0.000000 3 C 2.183100 1.531307 0.000000 4 H 2.660569 2.183094 1.092524 0.000000 5 H 1.768729 1.091820 2.184583 2.451840 0.000000 6 H 1.753625 1.093082 2.178321 3.076489 1.761465 7 H 2.451851 2.184585 1.091820 1.768731 3.083306 8 H 3.076490 2.178316 1.093081 1.753626 2.642356 6 7 8 6 H 0.000000 7 H 2.642366 0.000000 8 H 2.441980 1.761469 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.8218489 19.9192419 19.8718016 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1752885694 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.75D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000363 -0.000867 -0.000907 Rot= 1.000000 0.000072 0.000000 -0.000181 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8575552481 A.U. after 6 cycles NFock= 6 Conv=0.29D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000489495 0.001752265 0.001335490 2 6 0.000515869 -0.002480376 -0.001287054 3 6 0.000513491 0.002480358 -0.001288070 4 1 -0.000565879 -0.001752277 0.001304880 5 1 -0.000003789 0.000087403 -0.000165920 6 1 -0.000001715 -0.000122866 0.000126014 7 1 0.000117187 -0.000087414 -0.000117715 8 1 -0.000085668 0.000122907 0.000092376 ------------------------------------------------------------------- Cartesian Forces: Max 0.002480376 RMS 0.001050183 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001741904 RMS 0.000517494 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 565 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01350 0.05289 0.05364 0.05413 0.15963 Eigenvalues --- 0.16000 0.16000 0.16000 0.16133 0.16731 Eigenvalues --- 0.28281 0.34627 0.34636 0.34636 0.34636 Eigenvalues --- 0.34643 0.355931000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.65920068D-06 EMin= 1.35033151D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00288645 RMS(Int)= 0.00000670 Iteration 2 RMS(Cart)= 0.00000647 RMS(Int)= 0.00000143 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000143 Iteration 1 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000073 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06457 -0.00001 0.00000 0.00002 0.00002 2.06459 R2 2.89375 -0.00003 0.00000 -0.00025 -0.00025 2.89350 R3 2.06324 0.00008 0.00000 0.00004 0.00004 2.06328 R4 2.06563 -0.00008 0.00000 -0.00000 -0.00000 2.06562 R5 2.06457 -0.00001 0.00000 0.00002 0.00002 2.06459 R6 2.06324 0.00008 0.00000 0.00004 0.00004 2.06329 R7 2.06562 -0.00008 0.00000 -0.00000 -0.00000 2.06562 A1 1.94640 -0.00006 0.00000 -0.00009 -0.00010 1.94630 A2 1.88738 -0.00055 0.00000 0.00265 0.00265 1.89003 A3 1.86245 0.00059 0.00000 -0.00257 -0.00257 1.85988 A4 1.94923 -0.00023 0.00000 0.00137 0.00137 1.95060 A5 1.93912 0.00027 0.00000 -0.00149 -0.00149 1.93763 A6 1.87540 -0.00001 0.00000 0.00007 0.00007 1.87547 A7 1.94639 -0.00006 0.00000 -0.00009 -0.00010 1.94629 A8 1.94923 -0.00023 0.00000 0.00137 0.00137 1.95060 A9 1.93912 0.00027 0.00000 -0.00149 -0.00149 1.93763 A10 1.88739 -0.00055 0.00000 0.00265 0.00265 1.89003 A11 1.86245 0.00059 0.00000 -0.00257 -0.00257 1.85988 A12 1.87540 -0.00001 0.00000 0.00007 0.00007 1.87548 D1 -1.36136 0.00174 0.00000 0.00000 0.00000 -1.36136 D2 0.75268 0.00084 0.00000 0.00429 0.00430 0.75698 D3 2.84640 0.00086 0.00000 0.00429 0.00429 2.85069 D4 0.75268 0.00084 0.00000 0.00429 0.00430 0.75698 D5 2.86673 -0.00006 0.00000 0.00859 0.00859 2.87532 D6 -1.32274 -0.00005 0.00000 0.00858 0.00858 -1.31416 D7 2.84639 0.00086 0.00000 0.00429 0.00429 2.85068 D8 -1.32275 -0.00005 0.00000 0.00858 0.00858 -1.31417 D9 0.77096 -0.00003 0.00000 0.00858 0.00858 0.77954 Item Value Threshold Converged? Maximum Force 0.000129 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.006416 0.001800 NO RMS Displacement 0.002886 0.001200 NO Predicted change in Energy=-2.839724D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.665184 -0.632787 1.681506 2 6 0 0.003546 0.004495 1.098153 3 6 0 1.425312 -0.004497 1.666481 4 1 0 1.507649 0.632789 2.550062 5 1 0 -0.416798 1.011918 1.075089 6 1 0 -0.012276 -0.380905 0.075391 7 1 0 1.745732 -1.011919 1.939529 8 1 0 2.141781 0.380907 0.936441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092533 0.000000 3 C 2.182921 1.531175 0.000000 4 H 2.660315 2.182915 1.092533 0.000000 5 H 1.770450 1.091843 2.185454 2.454135 0.000000 6 H 1.751954 1.093081 2.177133 3.075995 1.761531 7 H 2.454146 2.185457 1.091843 1.770452 3.085402 8 H 3.075996 2.177128 1.093080 1.751954 2.638887 6 7 8 6 H 0.000000 7 H 2.638897 0.000000 8 H 2.441664 1.761535 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.8166956 19.9277840 19.8697537 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1769427408 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.75D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000315 0.000796 0.000789 Rot= 1.000000 -0.000066 -0.000000 0.000166 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8575580823 A.U. after 6 cycles NFock= 6 Conv=0.36D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000584529 0.001976218 0.001488656 2 6 0.000579042 -0.003012827 -0.001490036 3 6 0.000607640 0.003012817 -0.001478648 4 1 -0.000602616 -0.001976236 0.001481353 5 1 -0.000000314 -0.000000325 -0.000000811 6 1 -0.000000802 0.000001309 -0.000000278 7 1 0.000000845 0.000000322 -0.000000488 8 1 0.000000735 -0.000001276 0.000000252 ------------------------------------------------------------------- Cartesian Forces: Max 0.003012827 RMS 0.001228000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002009022 RMS 0.000591921 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 565 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.83D-06 DEPred=-2.84D-06 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 2.01D-02 DXNew= 5.0454D-01 6.0300D-02 Trust test= 9.98D-01 RLast= 2.01D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01353 0.05274 0.05365 0.05428 0.15961 Eigenvalues --- 0.16000 0.16000 0.16000 0.16134 0.16731 Eigenvalues --- 0.28282 0.34627 0.34636 0.34636 0.34636 Eigenvalues --- 0.34643 0.355921000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.35306136D-02 Quartic linear search produced a step of 0.00018. Iteration 1 RMS(Cart)= 0.00001228 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06459 -0.00000 0.00000 -0.00000 -0.00000 2.06459 R2 2.89350 0.00000 -0.00000 0.00000 0.00000 2.89350 R3 2.06328 -0.00000 0.00000 -0.00000 -0.00000 2.06328 R4 2.06562 -0.00000 -0.00000 -0.00000 -0.00000 2.06562 R5 2.06459 -0.00000 0.00000 -0.00000 -0.00000 2.06459 R6 2.06329 -0.00000 0.00000 -0.00000 -0.00000 2.06328 R7 2.06562 -0.00000 -0.00000 -0.00000 -0.00000 2.06562 A1 1.94630 -0.00000 -0.00000 0.00002 0.00002 1.94632 A2 1.89003 -0.00066 0.00000 -0.00000 -0.00000 1.89003 A3 1.85988 0.00068 -0.00000 -0.00001 -0.00001 1.85987 A4 1.95060 -0.00036 0.00000 -0.00000 -0.00000 1.95060 A5 1.93763 0.00036 -0.00000 0.00000 0.00000 1.93763 A6 1.87547 0.00000 0.00000 -0.00002 -0.00002 1.87545 A7 1.94629 -0.00000 -0.00000 0.00002 0.00002 1.94632 A8 1.95060 -0.00036 0.00000 -0.00000 -0.00000 1.95060 A9 1.93763 0.00036 -0.00000 0.00000 0.00000 1.93763 A10 1.89003 -0.00066 0.00000 -0.00000 -0.00000 1.89003 A11 1.85988 0.00068 -0.00000 -0.00001 -0.00001 1.85988 A12 1.87548 0.00000 0.00000 -0.00002 -0.00002 1.87546 D1 -1.36136 0.00201 0.00000 0.00000 0.00000 -1.36136 D2 0.75698 0.00091 0.00000 0.00001 0.00001 0.75699 D3 2.85069 0.00091 0.00000 -0.00001 -0.00001 2.85068 D4 0.75698 0.00091 0.00000 0.00001 0.00001 0.75699 D5 2.87532 -0.00020 0.00000 0.00003 0.00003 2.87535 D6 -1.31416 -0.00019 0.00000 0.00000 0.00001 -1.31415 D7 2.85068 0.00091 0.00000 -0.00001 -0.00001 2.85067 D8 -1.31417 -0.00019 0.00000 0.00000 0.00001 -1.31416 D9 0.77954 -0.00018 0.00000 -0.00002 -0.00001 0.77953 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000036 0.001800 YES RMS Displacement 0.000012 0.001200 YES Predicted change in Energy=-6.081115D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0925 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5312 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0918 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0931 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0925 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0918 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0931 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.5149 -DE/DX = 0.0 ! ! A2 A(1,2,5) 108.2907 -DE/DX = -0.0007 ! ! A3 A(1,2,6) 106.5633 -DE/DX = 0.0007 ! ! A4 A(3,2,5) 111.761 -DE/DX = -0.0004 ! ! A5 A(3,2,6) 111.0181 -DE/DX = 0.0004 ! ! A6 A(5,2,6) 107.4566 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.5144 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.7612 -DE/DX = -0.0004 ! ! A9 A(2,3,8) 111.0178 -DE/DX = 0.0004 ! ! A10 A(4,3,7) 108.2909 -DE/DX = -0.0007 ! ! A11 A(4,3,8) 106.5634 -DE/DX = 0.0007 ! ! A12 A(7,3,8) 107.457 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -78.0002 -DE/DX = 0.002 ! ! D2 D(1,2,3,7) 43.3717 -DE/DX = 0.0009 ! ! D3 D(1,2,3,8) 163.3323 -DE/DX = 0.0009 ! ! D4 D(5,2,3,4) 43.3717 -DE/DX = 0.0009 ! ! D5 D(5,2,3,7) 164.7436 -DE/DX = -0.0002 ! ! D6 D(5,2,3,8) -75.2958 -DE/DX = -0.0002 ! ! D7 D(6,2,3,4) 163.3319 -DE/DX = 0.0009 ! ! D8 D(6,2,3,7) -75.2962 -DE/DX = -0.0002 ! ! D9 D(6,2,3,8) 44.6644 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00075438 RMS(Int)= 0.00126566 Iteration 2 RMS(Cart)= 0.00000135 RMS(Int)= 0.00126566 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126566 Iteration 1 RMS(Cart)= 0.00044372 RMS(Int)= 0.00074477 Iteration 2 RMS(Cart)= 0.00026110 RMS(Int)= 0.00083006 Iteration 3 RMS(Cart)= 0.00015366 RMS(Int)= 0.00094533 Iteration 4 RMS(Cart)= 0.00009044 RMS(Int)= 0.00102841 Iteration 5 RMS(Cart)= 0.00005323 RMS(Int)= 0.00108130 Iteration 6 RMS(Cart)= 0.00003133 RMS(Int)= 0.00111360 Iteration 7 RMS(Cart)= 0.00001844 RMS(Int)= 0.00113298 Iteration 8 RMS(Cart)= 0.00001085 RMS(Int)= 0.00114451 Iteration 9 RMS(Cart)= 0.00000639 RMS(Int)= 0.00115134 Iteration 10 RMS(Cart)= 0.00000376 RMS(Int)= 0.00115537 Iteration 11 RMS(Cart)= 0.00000221 RMS(Int)= 0.00115775 Iteration 12 RMS(Cart)= 0.00000130 RMS(Int)= 0.00115915 Iteration 13 RMS(Cart)= 0.00000077 RMS(Int)= 0.00115997 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.665140 -0.630766 1.683526 2 6 0 0.003884 0.003559 1.097292 3 6 0 1.425660 -0.003561 1.665624 4 1 0 1.506224 0.630768 2.551494 5 1 0 -0.416320 1.011054 1.074826 6 1 0 -0.013135 -0.381700 0.074496 7 1 0 1.745567 -1.011054 1.939009 8 1 0 2.143020 0.381702 0.936385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092534 0.000000 3 C 2.182922 1.531177 0.000000 4 H 2.657002 2.182916 1.092534 0.000000 5 H 1.768615 1.091843 2.184348 2.453842 0.000000 6 H 1.753887 1.093081 2.178258 3.077184 1.761529 7 H 2.453853 2.184351 1.091843 1.768616 3.083746 8 H 3.077186 2.178254 1.093080 1.753888 2.639218 6 7 8 6 H 0.000000 7 H 2.639228 0.000000 8 H 2.444308 1.761532 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.8155752 19.9217910 19.8756017 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1768189004 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.75D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000361 -0.000870 -0.000902 Rot= 1.000000 0.000073 0.000000 -0.000182 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8575974159 A.U. after 6 cycles NFock= 6 Conv=0.29D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000474854 0.001717737 0.001297806 2 6 0.000501198 -0.002427337 -0.001249752 3 6 0.000498403 0.002427318 -0.001250932 4 1 -0.000550511 -0.001717742 0.001267485 5 1 -0.000003921 0.000086838 -0.000166145 6 1 -0.000001901 -0.000122234 0.000126474 7 1 0.000117433 -0.000086848 -0.000117776 8 1 -0.000085848 0.000122268 0.000092840 ------------------------------------------------------------------- Cartesian Forces: Max 0.002427337 RMS 0.001025976 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001700565 RMS 0.000505432 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 566 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01353 0.05291 0.05365 0.05412 0.15964 Eigenvalues --- 0.16000 0.16000 0.16000 0.16133 0.16731 Eigenvalues --- 0.28282 0.34627 0.34636 0.34636 0.34636 Eigenvalues --- 0.34643 0.355921000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.63673200D-06 EMin= 1.35339677D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00287615 RMS(Int)= 0.00000665 Iteration 2 RMS(Cart)= 0.00000643 RMS(Int)= 0.00000142 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000142 Iteration 1 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000073 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06459 -0.00001 0.00000 0.00002 0.00002 2.06461 R2 2.89350 -0.00003 0.00000 -0.00024 -0.00024 2.89326 R3 2.06328 0.00009 0.00000 0.00004 0.00004 2.06333 R4 2.06562 -0.00008 0.00000 -0.00000 -0.00000 2.06562 R5 2.06459 -0.00001 0.00000 0.00002 0.00002 2.06461 R6 2.06328 0.00009 0.00000 0.00004 0.00004 2.06333 R7 2.06562 -0.00008 0.00000 -0.00000 -0.00000 2.06562 A1 1.94630 -0.00005 0.00000 -0.00009 -0.00010 1.94620 A2 1.88716 -0.00053 0.00000 0.00264 0.00264 1.88980 A3 1.86284 0.00058 0.00000 -0.00256 -0.00256 1.86028 A4 1.94904 -0.00022 0.00000 0.00137 0.00136 1.95040 A5 1.93920 0.00026 0.00000 -0.00149 -0.00149 1.93771 A6 1.87547 -0.00001 0.00000 0.00007 0.00007 1.87554 A7 1.94629 -0.00005 0.00000 -0.00009 -0.00010 1.94620 A8 1.94904 -0.00022 0.00000 0.00137 0.00136 1.95041 A9 1.93919 0.00026 0.00000 -0.00149 -0.00149 1.93771 A10 1.88717 -0.00053 0.00000 0.00264 0.00264 1.88980 A11 1.86284 0.00058 0.00000 -0.00256 -0.00256 1.86028 A12 1.87547 -0.00001 0.00000 0.00007 0.00007 1.87555 D1 -1.35264 0.00170 0.00000 0.00000 0.00000 -1.35263 D2 0.76092 0.00082 0.00000 0.00428 0.00428 0.76520 D3 2.85465 0.00084 0.00000 0.00428 0.00428 2.85892 D4 0.76092 0.00082 0.00000 0.00428 0.00428 0.76520 D5 2.87448 -0.00006 0.00000 0.00856 0.00856 2.88304 D6 -1.31498 -0.00004 0.00000 0.00856 0.00856 -1.30642 D7 2.85464 0.00084 0.00000 0.00428 0.00428 2.85892 D8 -1.31499 -0.00004 0.00000 0.00856 0.00856 -1.30643 D9 0.77873 -0.00003 0.00000 0.00856 0.00855 0.78729 Item Value Threshold Converged? Maximum Force 0.000129 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.006403 0.001800 NO RMS Displacement 0.002876 0.001200 NO Predicted change in Energy=-2.828286D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.665958 -0.629487 1.684103 2 6 0 0.003650 0.004416 1.098062 3 6 0 1.425298 -0.004418 1.666343 4 1 0 1.506419 0.629489 2.552477 5 1 0 -0.415176 1.012408 1.071438 6 1 0 -0.012801 -0.384665 0.076706 7 1 0 1.747074 -1.012408 1.935766 8 1 0 2.141255 0.384667 0.937756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092543 0.000000 3 C 2.182746 1.531047 0.000000 4 H 2.656749 2.182740 1.092543 0.000000 5 H 1.770330 1.091867 2.185222 2.456142 0.000000 6 H 1.752221 1.093079 2.177077 3.076683 1.761593 7 H 2.456153 2.185224 1.091867 1.770332 3.085818 8 H 3.076685 2.177073 1.093079 1.752221 2.635768 6 7 8 6 H 0.000000 7 H 2.635778 0.000000 8 H 2.444021 1.761596 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.8105293 19.9302361 19.8735083 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1784364426 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.75D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000313 0.000796 0.000782 Rot= 1.000000 -0.000066 -0.000000 0.000166 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8576002388 A.U. after 6 cycles NFock= 6 Conv=0.36D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000569200 0.001941339 0.001449334 2 6 0.000563874 -0.002959451 -0.001450666 3 6 0.000591490 0.002959441 -0.001439668 4 1 -0.000586618 -0.001941351 0.001442296 5 1 -0.000000306 -0.000000325 -0.000000803 6 1 -0.000000790 0.000001282 -0.000000268 7 1 0.000000828 0.000000323 -0.000000477 8 1 0.000000722 -0.000001258 0.000000253 ------------------------------------------------------------------- Cartesian Forces: Max 0.002959451 RMS 0.001203261 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001966598 RMS 0.000579440 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 566 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.82D-06 DEPred=-2.83D-06 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 2.00D-02 DXNew= 5.0454D-01 6.0106D-02 Trust test= 9.98D-01 RLast= 2.00D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01356 0.05277 0.05366 0.05428 0.15961 Eigenvalues --- 0.16000 0.16000 0.16000 0.16133 0.16731 Eigenvalues --- 0.28283 0.34627 0.34636 0.34636 0.34636 Eigenvalues --- 0.34643 0.355911000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.35606618D-02 Quartic linear search produced a step of 0.00020. Iteration 1 RMS(Cart)= 0.00001205 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06461 -0.00000 0.00000 -0.00000 -0.00000 2.06461 R2 2.89326 0.00000 -0.00000 0.00000 0.00000 2.89326 R3 2.06333 -0.00000 0.00000 -0.00000 -0.00000 2.06333 R4 2.06562 -0.00000 -0.00000 -0.00000 -0.00000 2.06562 R5 2.06461 -0.00000 0.00000 -0.00000 -0.00000 2.06461 R6 2.06333 -0.00000 0.00000 -0.00000 -0.00000 2.06333 R7 2.06562 -0.00000 -0.00000 -0.00000 -0.00000 2.06562 A1 1.94620 -0.00000 -0.00000 0.00002 0.00002 1.94623 A2 1.88980 -0.00065 0.00000 -0.00000 -0.00000 1.88980 A3 1.86028 0.00067 -0.00000 -0.00001 -0.00001 1.86027 A4 1.95040 -0.00035 0.00000 -0.00000 -0.00000 1.95040 A5 1.93771 0.00035 -0.00000 0.00000 0.00000 1.93771 A6 1.87554 0.00000 0.00000 -0.00002 -0.00002 1.87552 A7 1.94620 -0.00000 -0.00000 0.00002 0.00002 1.94622 A8 1.95041 -0.00035 0.00000 -0.00000 -0.00000 1.95041 A9 1.93771 0.00035 -0.00000 0.00000 0.00000 1.93771 A10 1.88980 -0.00065 0.00000 -0.00000 -0.00000 1.88980 A11 1.86028 0.00067 -0.00000 -0.00001 -0.00001 1.86027 A12 1.87555 0.00000 0.00000 -0.00002 -0.00002 1.87553 D1 -1.35263 0.00197 0.00000 0.00000 0.00000 -1.35263 D2 0.76520 0.00089 0.00000 0.00001 0.00001 0.76522 D3 2.85892 0.00089 0.00000 -0.00001 -0.00001 2.85892 D4 0.76520 0.00089 0.00000 0.00001 0.00001 0.76522 D5 2.88304 -0.00019 0.00000 0.00003 0.00003 2.88307 D6 -1.30642 -0.00019 0.00000 0.00000 0.00001 -1.30642 D7 2.85892 0.00089 0.00000 -0.00001 -0.00001 2.85891 D8 -1.30643 -0.00019 0.00000 0.00000 0.00001 -1.30642 D9 0.78729 -0.00018 0.00000 -0.00002 -0.00001 0.78727 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000035 0.001800 YES RMS Displacement 0.000012 0.001200 YES Predicted change in Energy=-5.955940D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0925 -DE/DX = 0.0 ! ! R2 R(2,3) 1.531 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0919 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0931 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0925 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0919 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0931 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.5093 -DE/DX = 0.0 ! ! A2 A(1,2,5) 108.2776 -DE/DX = -0.0006 ! ! A3 A(1,2,6) 106.5861 -DE/DX = 0.0007 ! ! A4 A(3,2,5) 111.7499 -DE/DX = -0.0004 ! ! A5 A(3,2,6) 111.0227 -DE/DX = 0.0004 ! ! A6 A(5,2,6) 107.4605 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.5088 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.7501 -DE/DX = -0.0004 ! ! A9 A(2,3,8) 111.0224 -DE/DX = 0.0004 ! ! A10 A(4,3,7) 108.2778 -DE/DX = -0.0006 ! ! A11 A(4,3,8) 106.5862 -DE/DX = 0.0007 ! ! A12 A(7,3,8) 107.4609 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -77.5002 -DE/DX = 0.002 ! ! D2 D(1,2,3,7) 43.843 -DE/DX = 0.0009 ! ! D3 D(1,2,3,8) 163.8043 -DE/DX = 0.0009 ! ! D4 D(5,2,3,4) 43.843 -DE/DX = 0.0009 ! ! D5 D(5,2,3,7) 165.1862 -DE/DX = -0.0002 ! ! D6 D(5,2,3,8) -74.8526 -DE/DX = -0.0002 ! ! D7 D(6,2,3,4) 163.8039 -DE/DX = 0.0009 ! ! D8 D(6,2,3,7) -74.853 -DE/DX = -0.0002 ! ! D9 D(6,2,3,8) 45.1083 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00075361 RMS(Int)= 0.00126569 Iteration 2 RMS(Cart)= 0.00000136 RMS(Int)= 0.00126569 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126569 Iteration 1 RMS(Cart)= 0.00044328 RMS(Int)= 0.00074482 Iteration 2 RMS(Cart)= 0.00026086 RMS(Int)= 0.00083012 Iteration 3 RMS(Cart)= 0.00015352 RMS(Int)= 0.00094540 Iteration 4 RMS(Cart)= 0.00009036 RMS(Int)= 0.00102849 Iteration 5 RMS(Cart)= 0.00005318 RMS(Int)= 0.00108139 Iteration 6 RMS(Cart)= 0.00003130 RMS(Int)= 0.00111370 Iteration 7 RMS(Cart)= 0.00001843 RMS(Int)= 0.00113309 Iteration 8 RMS(Cart)= 0.00001085 RMS(Int)= 0.00114462 Iteration 9 RMS(Cart)= 0.00000638 RMS(Int)= 0.00115145 Iteration 10 RMS(Cart)= 0.00000376 RMS(Int)= 0.00115548 Iteration 11 RMS(Cart)= 0.00000221 RMS(Int)= 0.00115786 Iteration 12 RMS(Cart)= 0.00000130 RMS(Int)= 0.00115926 Iteration 13 RMS(Cart)= 0.00000077 RMS(Int)= 0.00116009 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.665911 -0.627458 1.686113 2 6 0 0.003986 0.003477 1.097206 3 6 0 1.425645 -0.003479 1.665491 4 1 0 1.505000 0.627460 2.553900 5 1 0 -0.414704 1.011541 1.071176 6 1 0 -0.013655 -0.385463 0.075816 7 1 0 1.746912 -1.011541 1.935250 8 1 0 2.142488 0.385466 0.937700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092544 0.000000 3 C 2.182747 1.531049 0.000000 4 H 2.653437 2.182741 1.092544 0.000000 5 H 1.768493 1.091866 2.184115 2.455861 0.000000 6 H 1.754153 1.093079 2.178202 3.077861 1.761590 7 H 2.455872 2.184118 1.091866 1.768495 3.084164 8 H 3.077863 2.178198 1.093079 1.754154 2.636098 6 7 8 6 H 0.000000 7 H 2.636108 0.000000 8 H 2.446657 1.761594 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.8094385 19.9242520 19.8793474 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1783145955 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.75D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000359 -0.000873 -0.000897 Rot= 1.000000 0.000073 0.000000 -0.000182 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8576386745 A.U. after 6 cycles NFock= 6 Conv=0.29D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000460009 0.001681750 0.001259578 2 6 0.000486310 -0.002372090 -0.001211900 3 6 0.000483096 0.002372072 -0.001213245 4 1 -0.000534915 -0.001681749 0.001229555 5 1 -0.000004050 0.000086276 -0.000166372 6 1 -0.000002086 -0.000121604 0.000126928 7 1 0.000117678 -0.000086284 -0.000117841 8 1 -0.000086024 0.000121629 0.000093298 ------------------------------------------------------------------- Cartesian Forces: Max 0.002372090 RMS 0.001001017 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001658074 RMS 0.000493037 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 567 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01356 0.05294 0.05365 0.05411 0.15965 Eigenvalues --- 0.16000 0.16000 0.16000 0.16132 0.16731 Eigenvalues --- 0.28283 0.34627 0.34636 0.34636 0.34636 Eigenvalues --- 0.34643 0.355911000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.61485088D-06 EMin= 1.35640289D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00286609 RMS(Int)= 0.00000660 Iteration 2 RMS(Cart)= 0.00000639 RMS(Int)= 0.00000141 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000141 Iteration 1 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000073 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06461 -0.00001 0.00000 0.00002 0.00002 2.06463 R2 2.89326 -0.00003 0.00000 -0.00024 -0.00024 2.89302 R3 2.06333 0.00009 0.00000 0.00005 0.00005 2.06337 R4 2.06562 -0.00008 0.00000 -0.00000 -0.00000 2.06562 R5 2.06461 -0.00001 0.00000 0.00002 0.00002 2.06463 R6 2.06333 0.00009 0.00000 0.00004 0.00004 2.06337 R7 2.06562 -0.00008 0.00000 -0.00000 -0.00000 2.06562 A1 1.94620 -0.00005 0.00000 -0.00009 -0.00010 1.94611 A2 1.88693 -0.00052 0.00000 0.00263 0.00263 1.88956 A3 1.86324 0.00056 0.00000 -0.00255 -0.00256 1.86068 A4 1.94885 -0.00021 0.00000 0.00136 0.00136 1.95021 A5 1.93928 0.00025 0.00000 -0.00148 -0.00148 1.93780 A6 1.87554 -0.00001 0.00000 0.00007 0.00007 1.87561 A7 1.94619 -0.00005 0.00000 -0.00009 -0.00010 1.94610 A8 1.94885 -0.00021 0.00000 0.00136 0.00136 1.95021 A9 1.93927 0.00025 0.00000 -0.00148 -0.00148 1.93779 A10 1.88694 -0.00052 0.00000 0.00263 0.00263 1.88956 A11 1.86324 0.00056 0.00000 -0.00255 -0.00256 1.86069 A12 1.87554 -0.00001 0.00000 0.00007 0.00007 1.87561 D1 -1.34391 0.00166 0.00000 0.00000 0.00000 -1.34391 D2 0.76915 0.00080 0.00000 0.00426 0.00427 0.77342 D3 2.86288 0.00082 0.00000 0.00427 0.00427 2.86715 D4 0.76915 0.00080 0.00000 0.00426 0.00427 0.77342 D5 2.88221 -0.00005 0.00000 0.00853 0.00853 2.89074 D6 -1.30725 -0.00004 0.00000 0.00853 0.00853 -1.29872 D7 2.86287 0.00082 0.00000 0.00427 0.00427 2.86714 D8 -1.30725 -0.00004 0.00000 0.00853 0.00853 -1.29872 D9 0.78648 -0.00002 0.00000 0.00853 0.00853 0.79501 Item Value Threshold Converged? Maximum Force 0.000129 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.006391 0.001800 NO RMS Displacement 0.002866 0.001200 NO Predicted change in Energy=-2.817135D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.666726 -0.626178 1.686684 2 6 0 0.003754 0.004333 1.097970 3 6 0 1.425287 -0.004335 1.666205 4 1 0 1.505196 0.626180 2.554876 5 1 0 -0.413562 1.012877 1.067794 6 1 0 -0.013335 -0.388409 0.078029 7 1 0 1.748417 -1.012878 1.932013 8 1 0 2.140730 0.388411 0.939082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092553 0.000000 3 C 2.182573 1.530923 0.000000 4 H 2.653187 2.182567 1.092553 0.000000 5 H 1.770203 1.091890 2.184991 2.458166 0.000000 6 H 1.752491 1.093077 2.177028 3.077352 1.761653 7 H 2.458177 2.184993 1.091890 1.770205 3.086213 8 H 3.077354 2.177023 1.093077 1.752492 2.632667 6 7 8 6 H 0.000000 7 H 2.632677 0.000000 8 H 2.446398 1.761656 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.8045022 19.9325989 19.8772069 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1798948076 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.75D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000310 0.000797 0.000775 Rot= 1.000000 -0.000067 -0.000000 0.000166 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8576414864 A.U. after 6 cycles NFock= 6 Conv=0.35D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000553672 0.001905016 0.001409498 2 6 0.000548511 -0.002903878 -0.001410780 3 6 0.000575125 0.002903868 -0.001400182 4 1 -0.000570407 -0.001905022 0.001402730 5 1 -0.000000297 -0.000000324 -0.000000795 6 1 -0.000000779 0.000001256 -0.000000257 7 1 0.000000811 0.000000323 -0.000000467 8 1 0.000000708 -0.000001240 0.000000252 ------------------------------------------------------------------- Cartesian Forces: Max 0.002903878 RMS 0.001177778 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001923051 RMS 0.000566627 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 567 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.81D-06 DEPred=-2.82D-06 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 2.00D-02 DXNew= 5.0454D-01 5.9917D-02 Trust test= 9.98D-01 RLast= 2.00D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01359 0.05279 0.05366 0.05427 0.15962 Eigenvalues --- 0.16000 0.16000 0.16000 0.16132 0.16732 Eigenvalues --- 0.28284 0.34627 0.34636 0.34636 0.34636 Eigenvalues --- 0.34643 0.355901000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.35900982D-02 Quartic linear search produced a step of 0.00023. Iteration 1 RMS(Cart)= 0.00001182 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06463 -0.00000 0.00000 -0.00000 -0.00000 2.06463 R2 2.89302 0.00000 -0.00000 0.00000 0.00000 2.89303 R3 2.06337 -0.00000 0.00000 -0.00000 -0.00000 2.06337 R4 2.06562 -0.00000 -0.00000 -0.00000 -0.00000 2.06562 R5 2.06463 -0.00000 0.00000 -0.00000 -0.00000 2.06463 R6 2.06337 -0.00000 0.00000 -0.00000 -0.00000 2.06337 R7 2.06562 -0.00000 -0.00000 -0.00000 -0.00000 2.06562 A1 1.94611 -0.00000 -0.00000 0.00002 0.00002 1.94613 A2 1.88956 -0.00063 0.00000 -0.00000 -0.00000 1.88956 A3 1.86068 0.00065 -0.00000 -0.00001 -0.00001 1.86068 A4 1.95021 -0.00034 0.00000 -0.00000 -0.00000 1.95021 A5 1.93780 0.00035 -0.00000 0.00000 0.00000 1.93780 A6 1.87561 0.00000 0.00000 -0.00002 -0.00002 1.87559 A7 1.94610 -0.00000 -0.00000 0.00002 0.00002 1.94612 A8 1.95021 -0.00034 0.00000 -0.00000 -0.00000 1.95021 A9 1.93779 0.00035 -0.00000 0.00000 0.00000 1.93779 A10 1.88956 -0.00063 0.00000 -0.00000 -0.00000 1.88956 A11 1.86069 0.00065 -0.00000 -0.00001 -0.00001 1.86068 A12 1.87561 0.00000 0.00000 -0.00002 -0.00002 1.87560 D1 -1.34391 0.00192 0.00000 0.00000 0.00000 -1.34391 D2 0.77342 0.00087 0.00000 0.00001 0.00001 0.77343 D3 2.86715 0.00087 0.00000 -0.00001 -0.00001 2.86714 D4 0.77342 0.00087 0.00000 0.00001 0.00001 0.77343 D5 2.89074 -0.00019 0.00000 0.00002 0.00003 2.89077 D6 -1.29872 -0.00018 0.00000 0.00000 0.00001 -1.29871 D7 2.86714 0.00087 0.00000 -0.00001 -0.00001 2.86713 D8 -1.29872 -0.00018 0.00000 0.00000 0.00001 -1.29872 D9 0.79501 -0.00018 0.00000 -0.00002 -0.00001 0.79500 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000035 0.001800 YES RMS Displacement 0.000012 0.001200 YES Predicted change in Energy=-5.827313D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0926 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5309 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0919 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0931 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0926 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0919 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0931 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.5037 -DE/DX = 0.0 ! ! A2 A(1,2,5) 108.2638 -DE/DX = -0.0006 ! ! A3 A(1,2,6) 106.6093 -DE/DX = 0.0007 ! ! A4 A(3,2,5) 111.7387 -DE/DX = -0.0003 ! ! A5 A(3,2,6) 111.0277 -DE/DX = 0.0003 ! ! A6 A(5,2,6) 107.4643 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.5032 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.7389 -DE/DX = -0.0003 ! ! A9 A(2,3,8) 111.0274 -DE/DX = 0.0003 ! ! A10 A(4,3,7) 108.264 -DE/DX = -0.0006 ! ! A11 A(4,3,8) 106.6094 -DE/DX = 0.0007 ! ! A12 A(7,3,8) 107.4647 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -77.0002 -DE/DX = 0.0019 ! ! D2 D(1,2,3,7) 44.3135 -DE/DX = 0.0009 ! ! D3 D(1,2,3,8) 164.2755 -DE/DX = 0.0009 ! ! D4 D(5,2,3,4) 44.3135 -DE/DX = 0.0009 ! ! D5 D(5,2,3,7) 165.6271 -DE/DX = -0.0002 ! ! D6 D(5,2,3,8) -74.4109 -DE/DX = -0.0002 ! ! D7 D(6,2,3,4) 164.275 -DE/DX = 0.0009 ! ! D8 D(6,2,3,7) -74.4113 -DE/DX = -0.0002 ! ! D9 D(6,2,3,8) 45.5507 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00075285 RMS(Int)= 0.00126572 Iteration 2 RMS(Cart)= 0.00000136 RMS(Int)= 0.00126572 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126572 Iteration 1 RMS(Cart)= 0.00044285 RMS(Int)= 0.00074487 Iteration 2 RMS(Cart)= 0.00026062 RMS(Int)= 0.00083017 Iteration 3 RMS(Cart)= 0.00015339 RMS(Int)= 0.00094546 Iteration 4 RMS(Cart)= 0.00009028 RMS(Int)= 0.00102856 Iteration 5 RMS(Cart)= 0.00005314 RMS(Int)= 0.00108148 Iteration 6 RMS(Cart)= 0.00003128 RMS(Int)= 0.00111379 Iteration 7 RMS(Cart)= 0.00001841 RMS(Int)= 0.00113319 Iteration 8 RMS(Cart)= 0.00001084 RMS(Int)= 0.00114472 Iteration 9 RMS(Cart)= 0.00000638 RMS(Int)= 0.00115155 Iteration 10 RMS(Cart)= 0.00000376 RMS(Int)= 0.00115559 Iteration 11 RMS(Cart)= 0.00000221 RMS(Int)= 0.00115797 Iteration 12 RMS(Cart)= 0.00000130 RMS(Int)= 0.00115937 Iteration 13 RMS(Cart)= 0.00000077 RMS(Int)= 0.00116020 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.666677 -0.624141 1.688684 2 6 0 0.004088 0.003391 1.097118 3 6 0 1.425632 -0.003393 1.665357 4 1 0 1.503782 0.624144 2.556290 5 1 0 -0.413095 1.012007 1.067532 6 1 0 -0.014184 -0.389211 0.077144 7 1 0 1.748258 -1.012008 1.931501 8 1 0 2.141956 0.389213 0.939026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092554 0.000000 3 C 2.182574 1.530925 0.000000 4 H 2.649877 2.182568 1.092553 0.000000 5 H 1.768365 1.091890 2.183884 2.457897 0.000000 6 H 1.754423 1.093077 2.178153 3.078519 1.761650 7 H 2.457908 2.183887 1.091890 1.768367 3.084563 8 H 3.078521 2.178149 1.093076 1.754423 2.632996 6 7 8 6 H 0.000000 7 H 2.633006 0.000000 8 H 2.449026 1.761654 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.8034419 19.9266242 19.8830366 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1797750161 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000357 -0.000876 -0.000892 Rot= 1.000000 0.000073 0.000000 -0.000183 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8576790003 A.U. after 6 cycles NFock= 6 Conv=0.29D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000444975 0.001644326 0.001220844 2 6 0.000471217 -0.002314669 -0.001173537 3 6 0.000467585 0.002314651 -0.001175048 4 1 -0.000519105 -0.001644319 0.001191125 5 1 -0.000004177 0.000085716 -0.000166601 6 1 -0.000002270 -0.000120976 0.000127377 7 1 0.000117923 -0.000085722 -0.000117909 8 1 -0.000086198 0.000120992 0.000093749 ------------------------------------------------------------------- Cartesian Forces: Max 0.002314669 RMS 0.000975325 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001614462 RMS 0.000480321 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 568 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01359 0.05296 0.05366 0.05411 0.15966 Eigenvalues --- 0.16000 0.16000 0.16000 0.16131 0.16732 Eigenvalues --- 0.28284 0.34627 0.34636 0.34636 0.34636 Eigenvalues --- 0.34643 0.355901000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.59356118D-06 EMin= 1.35934767D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00285628 RMS(Int)= 0.00000656 Iteration 2 RMS(Cart)= 0.00000635 RMS(Int)= 0.00000141 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000141 Iteration 1 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000073 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06463 -0.00001 0.00000 0.00002 0.00002 2.06464 R2 2.89303 -0.00002 0.00000 -0.00023 -0.00023 2.89279 R3 2.06337 0.00009 0.00000 0.00005 0.00005 2.06342 R4 2.06562 -0.00008 0.00000 -0.00000 -0.00000 2.06561 R5 2.06463 -0.00001 0.00000 0.00002 0.00002 2.06464 R6 2.06337 0.00009 0.00000 0.00005 0.00005 2.06342 R7 2.06562 -0.00008 0.00000 -0.00000 -0.00000 2.06561 A1 1.94610 -0.00005 0.00000 -0.00009 -0.00010 1.94601 A2 1.88669 -0.00051 0.00000 0.00262 0.00262 1.88931 A3 1.86364 0.00055 0.00000 -0.00255 -0.00255 1.86110 A4 1.94865 -0.00020 0.00000 0.00136 0.00136 1.95001 A5 1.93937 0.00024 0.00000 -0.00147 -0.00147 1.93789 A6 1.87560 -0.00001 0.00000 0.00007 0.00007 1.87567 A7 1.94610 -0.00005 0.00000 -0.00009 -0.00010 1.94600 A8 1.94865 -0.00020 0.00000 0.00136 0.00136 1.95002 A9 1.93936 0.00024 0.00000 -0.00147 -0.00147 1.93789 A10 1.88669 -0.00051 0.00000 0.00262 0.00262 1.88931 A11 1.86365 0.00055 0.00000 -0.00255 -0.00255 1.86110 A12 1.87561 -0.00001 0.00000 0.00007 0.00007 1.87568 D1 -1.33518 0.00161 0.00000 0.00000 0.00000 -1.33518 D2 0.77736 0.00078 0.00000 0.00425 0.00425 0.78161 D3 2.87111 0.00080 0.00000 0.00425 0.00425 2.87536 D4 0.77736 0.00078 0.00000 0.00425 0.00425 0.78161 D5 2.88990 -0.00005 0.00000 0.00850 0.00850 2.89841 D6 -1.29954 -0.00003 0.00000 0.00850 0.00850 -1.29103 D7 2.87110 0.00080 0.00000 0.00425 0.00425 2.87535 D8 -1.29954 -0.00003 0.00000 0.00850 0.00850 -1.29104 D9 0.79420 -0.00002 0.00000 0.00851 0.00850 0.80270 Item Value Threshold Converged? Maximum Force 0.000129 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.006379 0.001800 NO RMS Displacement 0.002856 0.001200 NO Predicted change in Energy=-2.806275D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.667487 -0.622861 1.689250 2 6 0 0.003857 0.004248 1.097874 3 6 0 1.425278 -0.004251 1.666065 4 1 0 1.503979 0.622863 2.557259 5 1 0 -0.411955 1.013327 1.064157 6 1 0 -0.013877 -0.392139 0.079358 7 1 0 1.749760 -1.013327 1.928270 8 1 0 2.140207 0.392141 0.940419 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092562 0.000000 3 C 2.182403 1.530801 0.000000 4 H 2.649628 2.182396 1.092562 0.000000 5 H 1.770070 1.091914 2.184762 2.460207 0.000000 6 H 1.752766 1.093075 2.176985 3.078004 1.761711 7 H 2.460219 2.184764 1.091914 1.770072 3.086589 8 H 3.078006 2.176981 1.093074 1.752766 2.629584 6 7 8 6 H 0.000000 7 H 2.629594 0.000000 8 H 2.448795 1.761715 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7986174 19.9348717 19.8808476 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1813172259 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000307 0.000797 0.000769 Rot= 1.000000 -0.000067 -0.000000 0.000167 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8576818015 A.U. after 6 cycles NFock= 6 Conv=0.35D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000537961 0.001867270 0.001369187 2 6 0.000532968 -0.002846140 -0.001370415 3 6 0.000558561 0.002846131 -0.001360225 4 1 -0.000554000 -0.001867268 0.001362692 5 1 -0.000000287 -0.000000323 -0.000000786 6 1 -0.000000769 0.000001229 -0.000000246 7 1 0.000000793 0.000000323 -0.000000458 8 1 0.000000694 -0.000001221 0.000000251 ------------------------------------------------------------------- Cartesian Forces: Max 0.002846140 RMS 0.001151567 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001878411 RMS 0.000553491 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 568 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.80D-06 DEPred=-2.81D-06 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 1.99D-02 DXNew= 5.0454D-01 5.9732D-02 Trust test= 9.98D-01 RLast= 1.99D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01362 0.05282 0.05367 0.05426 0.15963 Eigenvalues --- 0.16000 0.16000 0.16000 0.16132 0.16732 Eigenvalues --- 0.28285 0.34628 0.34636 0.34636 0.34636 Eigenvalues --- 0.34643 0.355891000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.36189005D-02 Quartic linear search produced a step of 0.00025. Iteration 1 RMS(Cart)= 0.00001158 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06464 -0.00000 0.00000 -0.00000 -0.00000 2.06464 R2 2.89279 0.00000 -0.00000 0.00000 0.00000 2.89280 R3 2.06342 -0.00000 0.00000 -0.00000 -0.00000 2.06342 R4 2.06561 -0.00000 -0.00000 -0.00000 -0.00000 2.06561 R5 2.06464 -0.00000 0.00000 -0.00000 -0.00000 2.06464 R6 2.06342 -0.00000 0.00000 -0.00000 -0.00000 2.06342 R7 2.06561 -0.00000 -0.00000 -0.00000 -0.00000 2.06561 A1 1.94601 -0.00000 -0.00000 0.00002 0.00002 1.94603 A2 1.88931 -0.00062 0.00000 -0.00000 -0.00000 1.88931 A3 1.86110 0.00064 -0.00000 -0.00000 -0.00001 1.86109 A4 1.95001 -0.00034 0.00000 -0.00000 -0.00000 1.95001 A5 1.93789 0.00034 -0.00000 0.00000 0.00000 1.93789 A6 1.87567 0.00000 0.00000 -0.00002 -0.00002 1.87566 A7 1.94600 -0.00000 -0.00000 0.00002 0.00002 1.94602 A8 1.95002 -0.00034 0.00000 -0.00000 -0.00000 1.95002 A9 1.93789 0.00034 -0.00000 0.00000 0.00000 1.93789 A10 1.88931 -0.00062 0.00000 -0.00000 -0.00000 1.88931 A11 1.86110 0.00064 -0.00000 -0.00000 -0.00001 1.86109 A12 1.87568 0.00000 0.00000 -0.00002 -0.00002 1.87566 D1 -1.33518 0.00188 0.00000 0.00000 0.00000 -1.33518 D2 0.78161 0.00085 0.00000 0.00001 0.00001 0.78163 D3 2.87536 0.00085 0.00000 -0.00001 -0.00001 2.87535 D4 0.78161 0.00085 0.00000 0.00001 0.00001 0.78163 D5 2.89841 -0.00019 0.00000 0.00002 0.00003 2.89843 D6 -1.29103 -0.00018 0.00000 0.00000 0.00001 -1.29103 D7 2.87535 0.00085 0.00000 -0.00001 -0.00001 2.87535 D8 -1.29104 -0.00018 0.00000 0.00000 0.00001 -1.29103 D9 0.80270 -0.00017 0.00000 -0.00002 -0.00001 0.80269 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000034 0.001800 YES RMS Displacement 0.000012 0.001200 YES Predicted change in Energy=-5.695308D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0926 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5308 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0919 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0931 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0926 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0919 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0931 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.498 -DE/DX = 0.0 ! ! A2 A(1,2,5) 108.2495 -DE/DX = -0.0006 ! ! A3 A(1,2,6) 106.6329 -DE/DX = 0.0006 ! ! A4 A(3,2,5) 111.7275 -DE/DX = -0.0003 ! ! A5 A(3,2,6) 111.033 -DE/DX = 0.0003 ! ! A6 A(5,2,6) 107.468 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.4976 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.7277 -DE/DX = -0.0003 ! ! A9 A(2,3,8) 111.0327 -DE/DX = 0.0003 ! ! A10 A(4,3,7) 108.2497 -DE/DX = -0.0006 ! ! A11 A(4,3,8) 106.633 -DE/DX = 0.0006 ! ! A12 A(7,3,8) 107.4684 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -76.5002 -DE/DX = 0.0019 ! ! D2 D(1,2,3,7) 44.7832 -DE/DX = 0.0008 ! ! D3 D(1,2,3,8) 164.7459 -DE/DX = 0.0009 ! ! D4 D(5,2,3,4) 44.7832 -DE/DX = 0.0008 ! ! D5 D(5,2,3,7) 166.0665 -DE/DX = -0.0002 ! ! D6 D(5,2,3,8) -73.9708 -DE/DX = -0.0002 ! ! D7 D(6,2,3,4) 164.7455 -DE/DX = 0.0009 ! ! D8 D(6,2,3,7) -73.9711 -DE/DX = -0.0002 ! ! D9 D(6,2,3,8) 45.9916 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00075208 RMS(Int)= 0.00126575 Iteration 2 RMS(Cart)= 0.00000136 RMS(Int)= 0.00126575 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126575 Iteration 1 RMS(Cart)= 0.00044242 RMS(Int)= 0.00074492 Iteration 2 RMS(Cart)= 0.00026037 RMS(Int)= 0.00083022 Iteration 3 RMS(Cart)= 0.00015325 RMS(Int)= 0.00094553 Iteration 4 RMS(Cart)= 0.00009021 RMS(Int)= 0.00102864 Iteration 5 RMS(Cart)= 0.00005310 RMS(Int)= 0.00108156 Iteration 6 RMS(Cart)= 0.00003126 RMS(Int)= 0.00111389 Iteration 7 RMS(Cart)= 0.00001840 RMS(Int)= 0.00113329 Iteration 8 RMS(Cart)= 0.00001083 RMS(Int)= 0.00114483 Iteration 9 RMS(Cart)= 0.00000638 RMS(Int)= 0.00115166 Iteration 10 RMS(Cart)= 0.00000375 RMS(Int)= 0.00115570 Iteration 11 RMS(Cart)= 0.00000221 RMS(Int)= 0.00115808 Iteration 12 RMS(Cart)= 0.00000130 RMS(Int)= 0.00115948 Iteration 13 RMS(Cart)= 0.00000077 RMS(Int)= 0.00116031 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.667436 -0.620816 1.691239 2 6 0 0.004189 0.003303 1.097027 3 6 0 1.425621 -0.003305 1.665222 4 1 0 1.502571 0.620819 2.558665 5 1 0 -0.411493 1.012454 1.063895 6 1 0 -0.014722 -0.392944 0.078478 7 1 0 1.749605 -1.012455 1.927762 8 1 0 2.141425 0.392946 0.940364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092563 0.000000 3 C 2.182404 1.530803 0.000000 4 H 2.646321 2.182397 1.092563 0.000000 5 H 1.768231 1.091913 2.183655 2.459950 0.000000 6 H 1.754696 1.093074 2.178110 3.079159 1.761709 7 H 2.459961 2.183658 1.091913 1.768233 3.084942 8 H 3.079161 2.178106 1.093074 1.754697 2.629913 6 7 8 6 H 0.000000 7 H 2.629923 0.000000 8 H 2.451416 1.761713 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7975883 19.9289069 19.8866675 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1811995526 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000355 -0.000879 -0.000887 Rot= 1.000000 0.000073 0.000000 -0.000184 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8577183703 A.U. after 6 cycles NFock= 6 Conv=0.29D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000429765 0.001605485 0.001181641 2 6 0.000455933 -0.002255105 -0.001134700 3 6 0.000451885 0.002255087 -0.001136378 4 1 -0.000503098 -0.001605470 0.001152235 5 1 -0.000004301 0.000085157 -0.000166831 6 1 -0.000002454 -0.000120349 0.000127821 7 1 0.000118168 -0.000085162 -0.000117981 8 1 -0.000086369 0.000120356 0.000094194 ------------------------------------------------------------------- Cartesian Forces: Max 0.002255105 RMS 0.000948916 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001569759 RMS 0.000467291 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 569 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01362 0.05299 0.05367 0.05410 0.15966 Eigenvalues --- 0.16000 0.16000 0.16000 0.16131 0.16732 Eigenvalues --- 0.28285 0.34628 0.34636 0.34636 0.34636 Eigenvalues --- 0.34643 0.355891000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.57287052D-06 EMin= 1.36222893D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00284671 RMS(Int)= 0.00000651 Iteration 2 RMS(Cart)= 0.00000631 RMS(Int)= 0.00000140 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000140 Iteration 1 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000073 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06464 -0.00001 0.00000 0.00002 0.00002 2.06466 R2 2.89280 -0.00002 0.00000 -0.00023 -0.00023 2.89257 R3 2.06342 0.00009 0.00000 0.00005 0.00005 2.06346 R4 2.06561 -0.00008 0.00000 -0.00001 -0.00001 2.06561 R5 2.06464 -0.00001 0.00000 0.00002 0.00002 2.06466 R6 2.06342 0.00009 0.00000 0.00005 0.00005 2.06346 R7 2.06561 -0.00008 0.00000 -0.00001 -0.00001 2.06560 A1 1.94601 -0.00005 0.00000 -0.00009 -0.00010 1.94591 A2 1.88644 -0.00049 0.00000 0.00261 0.00261 1.88905 A3 1.86406 0.00053 0.00000 -0.00254 -0.00254 1.86151 A4 1.94845 -0.00020 0.00000 0.00136 0.00136 1.94982 A5 1.93946 0.00023 0.00000 -0.00147 -0.00147 1.93799 A6 1.87567 -0.00001 0.00000 0.00007 0.00007 1.87573 A7 1.94600 -0.00005 0.00000 -0.00009 -0.00010 1.94590 A8 1.94846 -0.00020 0.00000 0.00136 0.00136 1.94982 A9 1.93945 0.00023 0.00000 -0.00147 -0.00147 1.93798 A10 1.88644 -0.00049 0.00000 0.00261 0.00261 1.88905 A11 1.86406 0.00053 0.00000 -0.00254 -0.00254 1.86152 A12 1.87567 -0.00001 0.00000 0.00007 0.00007 1.87574 D1 -1.32646 0.00157 0.00000 0.00000 0.00000 -1.32645 D2 0.78556 0.00076 0.00000 0.00424 0.00424 0.78980 D3 2.87932 0.00078 0.00000 0.00424 0.00424 2.88356 D4 0.78556 0.00076 0.00000 0.00424 0.00424 0.78980 D5 2.89757 -0.00004 0.00000 0.00848 0.00848 2.90605 D6 -1.29185 -0.00003 0.00000 0.00848 0.00848 -1.28338 D7 2.87931 0.00078 0.00000 0.00424 0.00424 2.88355 D8 -1.29186 -0.00003 0.00000 0.00848 0.00848 -1.28338 D9 0.80190 -0.00001 0.00000 0.00848 0.00848 0.81038 Item Value Threshold Converged? Maximum Force 0.000129 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.006367 0.001800 NO RMS Displacement 0.002847 0.001200 NO Predicted change in Energy=-2.795708D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.668242 -0.619535 1.691799 2 6 0 0.003959 0.004161 1.097777 3 6 0 1.425271 -0.004163 1.665924 4 1 0 1.502769 0.619537 2.559626 5 1 0 -0.410355 1.013757 1.060526 6 1 0 -0.014427 -0.395854 0.080695 7 1 0 1.751103 -1.013757 1.924537 8 1 0 2.139684 0.395856 0.941767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092571 0.000000 3 C 2.182235 1.530683 0.000000 4 H 2.646075 2.182229 1.092571 0.000000 5 H 1.769930 1.091937 2.184535 2.462266 0.000000 6 H 1.753043 1.093071 2.176948 3.078636 1.761769 7 H 2.462277 2.184537 1.091937 1.769932 3.086945 8 H 3.078638 2.176944 1.093071 1.753043 2.626519 6 7 8 6 H 0.000000 7 H 2.626529 0.000000 8 H 2.451213 1.761772 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7928778 19.9370539 19.8844283 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1827031041 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000305 0.000798 0.000762 Rot= 1.000000 -0.000067 0.000000 0.000167 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8577211611 A.U. after 6 cycles NFock= 6 Conv=0.35D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000522080 0.001828122 0.001328438 2 6 0.000517257 -0.002786271 -0.001329610 3 6 0.000541816 0.002786263 -0.001319836 4 1 -0.000537413 -0.001828112 0.001322218 5 1 -0.000000277 -0.000000322 -0.000000776 6 1 -0.000000759 0.000001201 -0.000000235 7 1 0.000000776 0.000000322 -0.000000449 8 1 0.000000680 -0.000001203 0.000000249 ------------------------------------------------------------------- Cartesian Forces: Max 0.002786271 RMS 0.001124647 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001832708 RMS 0.000540041 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 569 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.79D-06 DEPred=-2.80D-06 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 1.99D-02 DXNew= 5.0454D-01 5.9553D-02 Trust test= 9.98D-01 RLast= 1.99D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01365 0.05284 0.05367 0.05425 0.15964 Eigenvalues --- 0.16000 0.16000 0.16000 0.16131 0.16732 Eigenvalues --- 0.28285 0.34628 0.34636 0.34636 0.34636 Eigenvalues --- 0.34643 0.355891000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.36470474D-02 Quartic linear search produced a step of 0.00027. Iteration 1 RMS(Cart)= 0.00001133 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06466 -0.00000 0.00000 -0.00000 -0.00000 2.06466 R2 2.89257 0.00000 -0.00000 0.00000 0.00000 2.89257 R3 2.06346 -0.00000 0.00000 -0.00000 -0.00000 2.06346 R4 2.06561 -0.00000 -0.00000 -0.00000 -0.00000 2.06560 R5 2.06466 -0.00000 0.00000 -0.00000 -0.00000 2.06466 R6 2.06346 -0.00000 0.00000 -0.00000 -0.00000 2.06346 R7 2.06560 -0.00000 -0.00000 -0.00000 -0.00000 2.06560 A1 1.94591 -0.00000 -0.00000 0.00002 0.00002 1.94593 A2 1.88905 -0.00060 0.00000 -0.00000 -0.00000 1.88905 A3 1.86151 0.00062 -0.00000 -0.00000 -0.00001 1.86151 A4 1.94982 -0.00033 0.00000 -0.00000 -0.00000 1.94982 A5 1.93799 0.00033 -0.00000 0.00000 0.00000 1.93799 A6 1.87573 0.00000 0.00000 -0.00002 -0.00002 1.87572 A7 1.94590 -0.00000 -0.00000 0.00002 0.00002 1.94592 A8 1.94982 -0.00033 0.00000 -0.00000 -0.00000 1.94982 A9 1.93798 0.00033 -0.00000 0.00000 0.00000 1.93799 A10 1.88905 -0.00060 0.00000 -0.00000 -0.00000 1.88905 A11 1.86152 0.00062 -0.00000 -0.00000 -0.00001 1.86151 A12 1.87574 0.00000 0.00000 -0.00002 -0.00002 1.87572 D1 -1.32645 0.00183 0.00000 0.00000 0.00000 -1.32645 D2 0.78980 0.00083 0.00000 0.00001 0.00001 0.78981 D3 2.88356 0.00083 0.00000 -0.00001 -0.00001 2.88355 D4 0.78980 0.00083 0.00000 0.00001 0.00001 0.78981 D5 2.90605 -0.00018 0.00000 0.00002 0.00003 2.90608 D6 -1.28338 -0.00017 0.00000 0.00000 0.00001 -1.28337 D7 2.88355 0.00083 0.00000 -0.00001 -0.00001 2.88354 D8 -1.28338 -0.00017 0.00000 0.00000 0.00001 -1.28338 D9 0.81038 -0.00017 0.00000 -0.00001 -0.00001 0.81036 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000033 0.001800 YES RMS Displacement 0.000011 0.001200 YES Predicted change in Energy=-5.560027D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0926 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5307 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0919 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0931 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0926 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0919 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0931 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.4925 -DE/DX = 0.0 ! ! A2 A(1,2,5) 108.2346 -DE/DX = -0.0006 ! ! A3 A(1,2,6) 106.6569 -DE/DX = 0.0006 ! ! A4 A(3,2,5) 111.7162 -DE/DX = -0.0003 ! ! A5 A(3,2,6) 111.0386 -DE/DX = 0.0003 ! ! A6 A(5,2,6) 107.4716 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.492 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.7164 -DE/DX = -0.0003 ! ! A9 A(2,3,8) 111.0384 -DE/DX = 0.0003 ! ! A10 A(4,3,7) 108.2348 -DE/DX = -0.0006 ! ! A11 A(4,3,8) 106.657 -DE/DX = 0.0006 ! ! A12 A(7,3,8) 107.472 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -76.0002 -DE/DX = 0.0018 ! ! D2 D(1,2,3,7) 45.2522 -DE/DX = 0.0008 ! ! D3 D(1,2,3,8) 165.2157 -DE/DX = 0.0008 ! ! D4 D(5,2,3,4) 45.2521 -DE/DX = 0.0008 ! ! D5 D(5,2,3,7) 166.5044 -DE/DX = -0.0002 ! ! D6 D(5,2,3,8) -73.532 -DE/DX = -0.0002 ! ! D7 D(6,2,3,4) 165.2153 -DE/DX = 0.0008 ! ! D8 D(6,2,3,7) -73.5324 -DE/DX = -0.0002 ! ! D9 D(6,2,3,8) 46.4311 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00075132 RMS(Int)= 0.00126578 Iteration 2 RMS(Cart)= 0.00000136 RMS(Int)= 0.00126578 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126578 Iteration 1 RMS(Cart)= 0.00044199 RMS(Int)= 0.00074497 Iteration 2 RMS(Cart)= 0.00026013 RMS(Int)= 0.00083027 Iteration 3 RMS(Cart)= 0.00015312 RMS(Int)= 0.00094559 Iteration 4 RMS(Cart)= 0.00009013 RMS(Int)= 0.00102872 Iteration 5 RMS(Cart)= 0.00005306 RMS(Int)= 0.00108165 Iteration 6 RMS(Cart)= 0.00003123 RMS(Int)= 0.00111398 Iteration 7 RMS(Cart)= 0.00001839 RMS(Int)= 0.00113339 Iteration 8 RMS(Cart)= 0.00001082 RMS(Int)= 0.00114493 Iteration 9 RMS(Cart)= 0.00000637 RMS(Int)= 0.00115177 Iteration 10 RMS(Cart)= 0.00000375 RMS(Int)= 0.00115581 Iteration 11 RMS(Cart)= 0.00000221 RMS(Int)= 0.00115819 Iteration 12 RMS(Cart)= 0.00000130 RMS(Int)= 0.00115959 Iteration 13 RMS(Cart)= 0.00000077 RMS(Int)= 0.00116042 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.668189 -0.617483 1.693778 2 6 0 0.004289 0.003213 1.096934 3 6 0 1.425613 -0.003215 1.665085 4 1 0 1.501366 0.617485 2.561024 5 1 0 -0.409898 1.012881 1.060266 6 1 0 -0.015267 -0.396663 0.079820 7 1 0 1.750952 -1.012882 1.924033 8 1 0 2.140896 0.396665 0.941712 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092572 0.000000 3 C 2.182236 1.530685 0.000000 4 H 2.642770 2.182230 1.092572 0.000000 5 H 1.768089 1.091937 2.183428 2.462020 0.000000 6 H 1.754973 1.093071 2.178073 3.079780 1.761766 7 H 2.462032 2.183430 1.091937 1.768091 3.085301 8 H 3.079782 2.178069 1.093070 1.754973 2.626847 6 7 8 6 H 0.000000 7 H 2.626857 0.000000 8 H 2.453826 1.761770 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7918808 19.9310994 19.8902379 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1825876001 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000353 -0.000882 -0.000882 Rot= 1.000000 0.000074 0.000000 -0.000184 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8577567621 A.U. after 6 cycles NFock= 6 Conv=0.29D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000414393 0.001565249 0.001142008 2 6 0.000440473 -0.002193431 -0.001095428 3 6 0.000436015 0.002193415 -0.001097271 4 1 -0.000486910 -0.001565227 0.001112919 5 1 -0.000004423 0.000084601 -0.000167064 6 1 -0.000002637 -0.000119724 0.000128259 7 1 0.000118413 -0.000084604 -0.000118057 8 1 -0.000086538 0.000119721 0.000094633 ------------------------------------------------------------------- Cartesian Forces: Max 0.002193431 RMS 0.000921810 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001523995 RMS 0.000453959 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 570 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01365 0.05301 0.05367 0.05409 0.15967 Eigenvalues --- 0.16000 0.16000 0.16000 0.16130 0.16732 Eigenvalues --- 0.28285 0.34628 0.34636 0.34636 0.34636 Eigenvalues --- 0.34643 0.355891000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.55277890D-06 EMin= 1.36504451D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00283740 RMS(Int)= 0.00000647 Iteration 2 RMS(Cart)= 0.00000627 RMS(Int)= 0.00000139 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000139 Iteration 1 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000073 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06466 -0.00001 0.00000 0.00002 0.00002 2.06468 R2 2.89258 -0.00002 0.00000 -0.00022 -0.00022 2.89235 R3 2.06346 0.00009 0.00000 0.00005 0.00005 2.06351 R4 2.06560 -0.00008 0.00000 -0.00001 -0.00001 2.06560 R5 2.06466 -0.00001 0.00000 0.00002 0.00002 2.06468 R6 2.06346 0.00009 0.00000 0.00005 0.00005 2.06351 R7 2.06560 -0.00008 0.00000 -0.00001 -0.00001 2.06560 A1 1.94591 -0.00005 0.00000 -0.00009 -0.00010 1.94581 A2 1.88618 -0.00048 0.00000 0.00261 0.00260 1.88878 A3 1.86447 0.00052 0.00000 -0.00253 -0.00253 1.86194 A4 1.94826 -0.00019 0.00000 0.00136 0.00136 1.94962 A5 1.93956 0.00023 0.00000 -0.00146 -0.00146 1.93809 A6 1.87573 -0.00001 0.00000 0.00006 0.00006 1.87580 A7 1.94590 -0.00005 0.00000 -0.00009 -0.00010 1.94580 A8 1.94826 -0.00019 0.00000 0.00136 0.00136 1.94962 A9 1.93955 0.00023 0.00000 -0.00146 -0.00146 1.93809 A10 1.88618 -0.00048 0.00000 0.00261 0.00260 1.88878 A11 1.86447 0.00052 0.00000 -0.00253 -0.00253 1.86194 A12 1.87574 -0.00001 0.00000 0.00006 0.00006 1.87580 D1 -1.31773 0.00152 0.00000 0.00000 0.00000 -1.31773 D2 0.79374 0.00074 0.00000 0.00422 0.00423 0.79797 D3 2.88752 0.00076 0.00000 0.00423 0.00423 2.89174 D4 0.79374 0.00074 0.00000 0.00422 0.00423 0.79797 D5 2.90522 -0.00004 0.00000 0.00845 0.00845 2.91367 D6 -1.28420 -0.00003 0.00000 0.00845 0.00845 -1.27574 D7 2.88751 0.00076 0.00000 0.00423 0.00423 2.89174 D8 -1.28420 -0.00003 0.00000 0.00845 0.00845 -1.27575 D9 0.80957 -0.00001 0.00000 0.00846 0.00846 0.81802 Item Value Threshold Converged? Maximum Force 0.000129 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.006356 0.001800 NO RMS Displacement 0.002837 0.001200 NO Predicted change in Energy=-2.785435D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.668992 -0.616200 1.694332 2 6 0 0.004060 0.004071 1.097677 3 6 0 1.425267 -0.004073 1.665782 4 1 0 1.501566 0.616203 2.561978 5 1 0 -0.408763 1.014167 1.056902 6 1 0 -0.014986 -0.399554 0.082040 7 1 0 1.752447 -1.014167 1.920814 8 1 0 2.139162 0.399556 0.943126 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092580 0.000000 3 C 2.182071 1.530568 0.000000 4 H 2.642526 2.182065 1.092580 0.000000 5 H 1.769783 1.091961 2.184310 2.464342 0.000000 6 H 1.753324 1.093067 2.176918 3.079251 1.761824 7 H 2.464354 2.184312 1.091961 1.769785 3.087282 8 H 3.079253 2.176914 1.093067 1.753324 2.623473 6 7 8 6 H 0.000000 7 H 2.623482 0.000000 8 H 2.453650 1.761827 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7872864 19.9391448 19.8879473 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1840518790 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000302 0.000798 0.000756 Rot= 1.000000 -0.000067 0.000000 0.000167 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8577595428 A.U. after 6 cycles NFock= 6 Conv=0.35D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000506042 0.001787594 0.001287289 2 6 0.000501393 -0.002724307 -0.001288403 3 6 0.000524905 0.002724298 -0.001279050 4 1 -0.000520662 -0.001787576 0.001281346 5 1 -0.000000267 -0.000000320 -0.000000766 6 1 -0.000000749 0.000001174 -0.000000223 7 1 0.000000758 0.000000321 -0.000000440 8 1 0.000000665 -0.000001184 0.000000246 ------------------------------------------------------------------- Cartesian Forces: Max 0.002724307 RMS 0.001097033 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001785973 RMS 0.000526286 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 570 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.78D-06 DEPred=-2.79D-06 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 1.98D-02 DXNew= 5.0454D-01 5.9379D-02 Trust test= 9.98D-01 RLast= 1.98D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01367 0.05287 0.05368 0.05424 0.15965 Eigenvalues --- 0.16000 0.16000 0.16000 0.16130 0.16733 Eigenvalues --- 0.28286 0.34628 0.34636 0.34636 0.34636 Eigenvalues --- 0.34643 0.355881000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.36745176D-02 Quartic linear search produced a step of 0.00029. Iteration 1 RMS(Cart)= 0.00001109 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06468 -0.00000 0.00000 -0.00000 -0.00000 2.06468 R2 2.89235 0.00000 -0.00000 0.00000 0.00000 2.89236 R3 2.06351 -0.00000 0.00000 -0.00000 -0.00000 2.06351 R4 2.06560 -0.00000 -0.00000 -0.00000 -0.00000 2.06560 R5 2.06468 -0.00000 0.00000 -0.00000 -0.00000 2.06468 R6 2.06351 -0.00000 0.00000 -0.00000 -0.00000 2.06351 R7 2.06560 -0.00000 -0.00000 -0.00000 -0.00000 2.06560 A1 1.94581 -0.00000 -0.00000 0.00002 0.00002 1.94583 A2 1.88878 -0.00059 0.00000 -0.00000 -0.00000 1.88878 A3 1.86194 0.00061 -0.00000 -0.00000 -0.00001 1.86193 A4 1.94962 -0.00032 0.00000 -0.00000 0.00000 1.94962 A5 1.93809 0.00032 -0.00000 0.00000 0.00000 1.93809 A6 1.87580 0.00000 0.00000 -0.00002 -0.00002 1.87578 A7 1.94580 -0.00000 -0.00000 0.00002 0.00002 1.94582 A8 1.94962 -0.00032 0.00000 -0.00000 0.00000 1.94962 A9 1.93809 0.00032 -0.00000 0.00000 0.00000 1.93809 A10 1.88878 -0.00059 0.00000 -0.00000 -0.00000 1.88878 A11 1.86194 0.00061 -0.00000 -0.00000 -0.00001 1.86193 A12 1.87580 0.00000 0.00000 -0.00002 -0.00002 1.87579 D1 -1.31773 0.00179 0.00000 0.00000 0.00000 -1.31773 D2 0.79797 0.00081 0.00000 0.00001 0.00001 0.79798 D3 2.89174 0.00081 0.00000 -0.00001 -0.00001 2.89174 D4 0.79797 0.00081 0.00000 0.00001 0.00001 0.79798 D5 2.91367 -0.00018 0.00000 0.00002 0.00003 2.91369 D6 -1.27574 -0.00017 0.00000 0.00000 0.00001 -1.27574 D7 2.89174 0.00081 0.00000 -0.00001 -0.00001 2.89173 D8 -1.27575 -0.00017 0.00000 0.00000 0.00001 -1.27574 D9 0.81802 -0.00016 0.00000 -0.00001 -0.00001 0.81801 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000032 0.001800 YES RMS Displacement 0.000011 0.001200 YES Predicted change in Energy=-5.421525D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0926 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5306 -DE/DX = 0.0 ! ! R3 R(2,5) 1.092 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0931 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0926 -DE/DX = 0.0 ! ! R6 R(3,7) 1.092 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0931 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.4869 -DE/DX = 0.0 ! ! A2 A(1,2,5) 108.2191 -DE/DX = -0.0006 ! ! A3 A(1,2,6) 106.6812 -DE/DX = 0.0006 ! ! A4 A(3,2,5) 111.7048 -DE/DX = -0.0003 ! ! A5 A(3,2,6) 111.0446 -DE/DX = 0.0003 ! ! A6 A(5,2,6) 107.4752 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.4864 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.705 -DE/DX = -0.0003 ! ! A9 A(2,3,8) 111.0443 -DE/DX = 0.0003 ! ! A10 A(4,3,7) 108.2193 -DE/DX = -0.0006 ! ! A11 A(4,3,8) 106.6813 -DE/DX = 0.0006 ! ! A12 A(7,3,8) 107.4755 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -75.5002 -DE/DX = 0.0018 ! ! D2 D(1,2,3,7) 45.7204 -DE/DX = 0.0008 ! ! D3 D(1,2,3,8) 165.6848 -DE/DX = 0.0008 ! ! D4 D(5,2,3,4) 45.7203 -DE/DX = 0.0008 ! ! D5 D(5,2,3,7) 166.9409 -DE/DX = -0.0002 ! ! D6 D(5,2,3,8) -73.0947 -DE/DX = -0.0002 ! ! D7 D(6,2,3,4) 165.6844 -DE/DX = 0.0008 ! ! D8 D(6,2,3,7) -73.0951 -DE/DX = -0.0002 ! ! D9 D(6,2,3,8) 46.8693 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00075055 RMS(Int)= 0.00126581 Iteration 2 RMS(Cart)= 0.00000137 RMS(Int)= 0.00126580 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126580 Iteration 1 RMS(Cart)= 0.00044156 RMS(Int)= 0.00074502 Iteration 2 RMS(Cart)= 0.00025989 RMS(Int)= 0.00083033 Iteration 3 RMS(Cart)= 0.00015298 RMS(Int)= 0.00094565 Iteration 4 RMS(Cart)= 0.00009005 RMS(Int)= 0.00102879 Iteration 5 RMS(Cart)= 0.00005301 RMS(Int)= 0.00108173 Iteration 6 RMS(Cart)= 0.00003121 RMS(Int)= 0.00111408 Iteration 7 RMS(Cart)= 0.00001837 RMS(Int)= 0.00113349 Iteration 8 RMS(Cart)= 0.00001082 RMS(Int)= 0.00114503 Iteration 9 RMS(Cart)= 0.00000637 RMS(Int)= 0.00115187 Iteration 10 RMS(Cart)= 0.00000375 RMS(Int)= 0.00115591 Iteration 11 RMS(Cart)= 0.00000221 RMS(Int)= 0.00115830 Iteration 12 RMS(Cart)= 0.00000130 RMS(Int)= 0.00115970 Iteration 13 RMS(Cart)= 0.00000076 RMS(Int)= 0.00116053 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.668937 -0.614141 1.696301 2 6 0 0.004389 0.003119 1.096839 3 6 0 1.425606 -0.003121 1.664948 4 1 0 1.500169 0.614143 2.563367 5 1 0 -0.408311 1.013289 1.056642 6 1 0 -0.015821 -0.400366 0.081169 7 1 0 1.752299 -1.013289 1.920314 8 1 0 2.140367 0.400368 0.943071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092581 0.000000 3 C 2.182072 1.530570 0.000000 4 H 2.639224 2.182066 1.092580 0.000000 5 H 1.767941 1.091961 2.183203 2.464108 0.000000 6 H 1.755253 1.093067 2.178043 3.080383 1.761822 7 H 2.464120 2.183205 1.091961 1.767943 3.085641 8 H 3.080385 2.178039 1.093066 1.755253 2.623800 6 7 8 6 H 0.000000 7 H 2.623809 0.000000 8 H 2.456257 1.761825 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7863221 19.9332014 19.8937461 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1839386046 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000351 -0.000885 -0.000878 Rot= 1.000000 0.000074 0.000000 -0.000185 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8577941540 A.U. after 6 cycles NFock= 6 Conv=0.29D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000398873 0.001523640 0.001101981 2 6 0.000424849 -0.002129683 -0.001055759 3 6 0.000419989 0.002129668 -0.001057763 4 1 -0.000470557 -0.001523612 0.001073216 5 1 -0.000004542 0.000084046 -0.000167298 6 1 -0.000002818 -0.000119100 0.000128692 7 1 0.000118657 -0.000084047 -0.000118136 8 1 -0.000086704 0.000119089 0.000095066 ------------------------------------------------------------------- Cartesian Forces: Max 0.002129683 RMS 0.000894022 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001477203 RMS 0.000440334 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 571 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01368 0.05304 0.05368 0.05407 0.15968 Eigenvalues --- 0.16000 0.16000 0.16000 0.16129 0.16733 Eigenvalues --- 0.28286 0.34628 0.34636 0.34636 0.34636 Eigenvalues --- 0.34643 0.355881000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.53329335D-06 EMin= 1.36779229D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00282834 RMS(Int)= 0.00000643 Iteration 2 RMS(Cart)= 0.00000623 RMS(Int)= 0.00000138 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000138 Iteration 1 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000073 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06468 -0.00001 0.00000 0.00001 0.00001 2.06469 R2 2.89236 -0.00002 0.00000 -0.00022 -0.00022 2.89214 R3 2.06351 0.00009 0.00000 0.00005 0.00005 2.06355 R4 2.06560 -0.00008 0.00000 -0.00001 -0.00001 2.06559 R5 2.06468 -0.00001 0.00000 0.00001 0.00001 2.06469 R6 2.06351 0.00009 0.00000 0.00005 0.00005 2.06355 R7 2.06560 -0.00008 0.00000 -0.00001 -0.00001 2.06559 A1 1.94581 -0.00005 0.00000 -0.00009 -0.00010 1.94572 A2 1.88591 -0.00046 0.00000 0.00260 0.00259 1.88850 A3 1.86490 0.00050 0.00000 -0.00253 -0.00253 1.86237 A4 1.94806 -0.00018 0.00000 0.00136 0.00136 1.94942 A5 1.93966 0.00022 0.00000 -0.00146 -0.00146 1.93820 A6 1.87579 -0.00001 0.00000 0.00006 0.00006 1.87585 A7 1.94580 -0.00005 0.00000 -0.00009 -0.00010 1.94571 A8 1.94806 -0.00018 0.00000 0.00136 0.00136 1.94942 A9 1.93966 0.00022 0.00000 -0.00146 -0.00146 1.93820 A10 1.88591 -0.00046 0.00000 0.00260 0.00259 1.88850 A11 1.86490 0.00050 0.00000 -0.00253 -0.00253 1.86237 A12 1.87580 -0.00001 0.00000 0.00006 0.00006 1.87586 D1 -1.30900 0.00148 0.00000 0.00000 0.00000 -1.30900 D2 0.80192 0.00072 0.00000 0.00421 0.00421 0.80613 D3 2.89570 0.00074 0.00000 0.00422 0.00422 2.89992 D4 0.80192 0.00072 0.00000 0.00421 0.00421 0.80613 D5 2.91284 -0.00004 0.00000 0.00842 0.00843 2.92126 D6 -1.27656 -0.00002 0.00000 0.00843 0.00843 -1.26813 D7 2.89570 0.00074 0.00000 0.00422 0.00422 2.89991 D8 -1.27657 -0.00002 0.00000 0.00843 0.00843 -1.26814 D9 0.81722 -0.00001 0.00000 0.00843 0.00843 0.82565 Item Value Threshold Converged? Maximum Force 0.000129 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.006345 0.001800 NO RMS Displacement 0.002828 0.001200 NO Predicted change in Energy=-2.775460D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.669736 -0.612857 1.696850 2 6 0 0.004160 0.003978 1.097576 3 6 0 1.425264 -0.003980 1.665639 4 1 0 1.500369 0.612860 2.564314 5 1 0 -0.407177 1.014558 1.053285 6 1 0 -0.015552 -0.403241 0.083391 7 1 0 1.753792 -1.014558 1.917100 8 1 0 2.138641 0.403243 0.944496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092589 0.000000 3 C 2.181909 1.530456 0.000000 4 H 2.638983 2.181903 1.092588 0.000000 5 H 1.769630 1.091985 2.184087 2.466436 0.000000 6 H 1.753608 1.093063 2.176894 3.079847 1.761878 7 H 2.466447 2.184090 1.091985 1.769633 3.087600 8 H 3.079849 2.176891 1.093062 1.753608 2.620444 6 7 8 6 H 0.000000 7 H 2.620453 0.000000 8 H 2.456108 1.761881 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7818458 19.9411442 19.8914026 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1853629996 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000299 0.000799 0.000750 Rot= 1.000000 -0.000067 0.000000 0.000167 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8577969248 A.U. after 6 cycles NFock= 6 Conv=0.35D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000489863 0.001745709 0.001245776 2 6 0.000485388 -0.002660282 -0.001246831 3 6 0.000507844 0.002660274 -0.001237902 4 1 -0.000503763 -0.001745683 0.001240112 5 1 -0.000000257 -0.000000318 -0.000000756 6 1 -0.000000739 0.000001145 -0.000000210 7 1 0.000000740 0.000000320 -0.000000432 8 1 0.000000649 -0.000001165 0.000000242 ------------------------------------------------------------------- Cartesian Forces: Max 0.002660282 RMS 0.001068744 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001738237 RMS 0.000512235 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 571 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.77D-06 DEPred=-2.78D-06 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 1.97D-02 DXNew= 5.0454D-01 5.9210D-02 Trust test= 9.98D-01 RLast= 1.97D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01370 0.05289 0.05369 0.05423 0.15966 Eigenvalues --- 0.16000 0.16000 0.16000 0.16129 0.16733 Eigenvalues --- 0.28287 0.34628 0.34636 0.34636 0.34636 Eigenvalues --- 0.34643 0.355871000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.37012915D-02 Quartic linear search produced a step of 0.00031. Iteration 1 RMS(Cart)= 0.00001084 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06469 -0.00000 0.00000 -0.00000 -0.00000 2.06469 R2 2.89214 0.00000 -0.00000 0.00000 0.00000 2.89215 R3 2.06355 -0.00000 0.00000 -0.00000 -0.00000 2.06355 R4 2.06559 -0.00000 -0.00000 -0.00000 -0.00000 2.06559 R5 2.06469 -0.00000 0.00000 -0.00000 -0.00000 2.06469 R6 2.06355 -0.00000 0.00000 -0.00000 -0.00000 2.06355 R7 2.06559 -0.00000 -0.00000 -0.00000 -0.00000 2.06559 A1 1.94572 -0.00000 -0.00000 0.00002 0.00002 1.94574 A2 1.88850 -0.00057 0.00000 -0.00000 -0.00000 1.88850 A3 1.86237 0.00059 -0.00000 -0.00000 -0.00000 1.86236 A4 1.94942 -0.00031 0.00000 -0.00000 0.00000 1.94942 A5 1.93820 0.00031 -0.00000 0.00000 0.00000 1.93820 A6 1.87585 0.00000 0.00000 -0.00001 -0.00001 1.87584 A7 1.94571 -0.00000 -0.00000 0.00002 0.00002 1.94573 A8 1.94942 -0.00031 0.00000 -0.00000 0.00000 1.94942 A9 1.93820 0.00031 -0.00000 0.00000 0.00000 1.93820 A10 1.88850 -0.00057 0.00000 -0.00000 -0.00000 1.88850 A11 1.86237 0.00059 -0.00000 -0.00000 -0.00000 1.86237 A12 1.87586 0.00000 0.00000 -0.00001 -0.00001 1.87585 D1 -1.30900 0.00174 0.00000 0.00000 0.00000 -1.30900 D2 0.80613 0.00078 0.00000 0.00001 0.00001 0.80614 D3 2.89992 0.00079 0.00000 -0.00001 -0.00001 2.89992 D4 0.80613 0.00078 0.00000 0.00001 0.00001 0.80614 D5 2.92126 -0.00017 0.00000 0.00002 0.00002 2.92129 D6 -1.26813 -0.00016 0.00000 0.00000 0.00001 -1.26813 D7 2.89991 0.00079 0.00000 -0.00001 -0.00001 2.89991 D8 -1.26814 -0.00016 0.00000 0.00000 0.00001 -1.26813 D9 0.82565 -0.00016 0.00000 -0.00001 -0.00001 0.82564 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000031 0.001800 YES RMS Displacement 0.000011 0.001200 YES Predicted change in Energy=-5.279896D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0926 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5305 -DE/DX = 0.0 ! ! R3 R(2,5) 1.092 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0931 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0926 -DE/DX = 0.0 ! ! R6 R(3,7) 1.092 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0931 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.4813 -DE/DX = 0.0 ! ! A2 A(1,2,5) 108.2031 -DE/DX = -0.0006 ! ! A3 A(1,2,6) 106.7059 -DE/DX = 0.0006 ! ! A4 A(3,2,5) 111.6934 -DE/DX = -0.0003 ! ! A5 A(3,2,6) 111.0509 -DE/DX = 0.0003 ! ! A6 A(5,2,6) 107.4786 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.4809 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.6936 -DE/DX = -0.0003 ! ! A9 A(2,3,8) 111.0506 -DE/DX = 0.0003 ! ! A10 A(4,3,7) 108.2033 -DE/DX = -0.0006 ! ! A11 A(4,3,8) 106.706 -DE/DX = 0.0006 ! ! A12 A(7,3,8) 107.4789 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -75.0002 -DE/DX = 0.0017 ! ! D2 D(1,2,3,7) 46.1879 -DE/DX = 0.0008 ! ! D3 D(1,2,3,8) 166.1532 -DE/DX = 0.0008 ! ! D4 D(5,2,3,4) 46.1878 -DE/DX = 0.0008 ! ! D5 D(5,2,3,7) 167.3759 -DE/DX = -0.0002 ! ! D6 D(5,2,3,8) -72.6588 -DE/DX = -0.0002 ! ! D7 D(6,2,3,4) 166.1528 -DE/DX = 0.0008 ! ! D8 D(6,2,3,7) -72.6591 -DE/DX = -0.0002 ! ! D9 D(6,2,3,8) 47.3062 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00074979 RMS(Int)= 0.00126583 Iteration 2 RMS(Cart)= 0.00000137 RMS(Int)= 0.00126583 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126583 Iteration 1 RMS(Cart)= 0.00044113 RMS(Int)= 0.00074507 Iteration 2 RMS(Cart)= 0.00025964 RMS(Int)= 0.00083038 Iteration 3 RMS(Cart)= 0.00015284 RMS(Int)= 0.00094572 Iteration 4 RMS(Cart)= 0.00008998 RMS(Int)= 0.00102886 Iteration 5 RMS(Cart)= 0.00005297 RMS(Int)= 0.00108182 Iteration 6 RMS(Cart)= 0.00003119 RMS(Int)= 0.00111417 Iteration 7 RMS(Cart)= 0.00001836 RMS(Int)= 0.00113358 Iteration 8 RMS(Cart)= 0.00001081 RMS(Int)= 0.00114513 Iteration 9 RMS(Cart)= 0.00000636 RMS(Int)= 0.00115198 Iteration 10 RMS(Cart)= 0.00000375 RMS(Int)= 0.00115602 Iteration 11 RMS(Cart)= 0.00000221 RMS(Int)= 0.00115840 Iteration 12 RMS(Cart)= 0.00000130 RMS(Int)= 0.00115981 Iteration 13 RMS(Cart)= 0.00000076 RMS(Int)= 0.00116063 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.669679 -0.610790 1.698808 2 6 0 0.004487 0.003023 1.096743 3 6 0 1.425601 -0.003026 1.664810 4 1 0 1.498978 0.610793 2.565695 5 1 0 -0.406730 1.013677 1.053026 6 1 0 -0.016382 -0.404056 0.082526 7 1 0 1.753647 -1.013677 1.916604 8 1 0 2.139839 0.404058 0.944441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092589 0.000000 3 C 2.181911 1.530458 0.000000 4 H 2.635684 2.181904 1.092589 0.000000 5 H 1.767787 1.091985 2.182980 2.466213 0.000000 6 H 1.755536 1.093062 2.178019 3.080968 1.761876 7 H 2.466225 2.182983 1.091985 1.767789 3.085962 8 H 3.080970 2.178015 1.093062 1.755536 2.620771 6 7 8 6 H 0.000000 7 H 2.620780 0.000000 8 H 2.458706 1.761879 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7809150 19.9352122 19.8971900 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1852520193 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000349 -0.000888 -0.000873 Rot= 1.000000 0.000074 0.000000 -0.000185 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8578305250 A.U. after 6 cycles NFock= 6 Conv=0.29D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000383219 0.001480681 0.001061597 2 6 0.000409074 -0.002063895 -0.001015728 3 6 0.000403824 0.002063882 -0.001017890 4 1 -0.000454056 -0.001480646 0.001033162 5 1 -0.000004659 0.000083492 -0.000167535 6 1 -0.000002999 -0.000118479 0.000129119 7 1 0.000118901 -0.000083492 -0.000118218 8 1 -0.000086867 0.000118458 0.000095493 ------------------------------------------------------------------- Cartesian Forces: Max 0.002063895 RMS 0.000865573 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001429412 RMS 0.000426427 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 572 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01370 0.05306 0.05368 0.05406 0.15969 Eigenvalues --- 0.16000 0.16000 0.16000 0.16128 0.16733 Eigenvalues --- 0.28287 0.34628 0.34636 0.34636 0.34636 Eigenvalues --- 0.34643 0.355871000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.51441743D-06 EMin= 1.37047032D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00281954 RMS(Int)= 0.00000639 Iteration 2 RMS(Cart)= 0.00000619 RMS(Int)= 0.00000138 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000138 Iteration 1 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000074 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06469 -0.00001 0.00000 0.00001 0.00001 2.06471 R2 2.89215 -0.00002 0.00000 -0.00021 -0.00021 2.89194 R3 2.06355 0.00009 0.00000 0.00005 0.00005 2.06360 R4 2.06559 -0.00008 0.00000 -0.00001 -0.00001 2.06558 R5 2.06469 -0.00001 0.00000 0.00001 0.00001 2.06471 R6 2.06355 0.00009 0.00000 0.00005 0.00005 2.06360 R7 2.06559 -0.00008 0.00000 -0.00001 -0.00001 2.06558 A1 1.94572 -0.00005 0.00000 -0.00009 -0.00009 1.94562 A2 1.88562 -0.00045 0.00000 0.00259 0.00259 1.88821 A3 1.86533 0.00048 0.00000 -0.00252 -0.00252 1.86281 A4 1.94786 -0.00017 0.00000 0.00136 0.00136 1.94922 A5 1.93977 0.00021 0.00000 -0.00145 -0.00145 1.93832 A6 1.87585 -0.00001 0.00000 0.00006 0.00006 1.87591 A7 1.94571 -0.00005 0.00000 -0.00009 -0.00009 1.94561 A8 1.94786 -0.00017 0.00000 0.00136 0.00136 1.94922 A9 1.93976 0.00021 0.00000 -0.00145 -0.00145 1.93831 A10 1.88563 -0.00045 0.00000 0.00259 0.00259 1.88822 A11 1.86533 0.00048 0.00000 -0.00252 -0.00252 1.86281 A12 1.87586 -0.00001 0.00000 0.00006 0.00006 1.87592 D1 -1.30028 0.00143 0.00000 0.00000 0.00000 -1.30027 D2 0.81008 0.00070 0.00000 0.00420 0.00420 0.81428 D3 2.90388 0.00071 0.00000 0.00421 0.00421 2.90808 D4 0.81008 0.00070 0.00000 0.00420 0.00420 0.81428 D5 2.92043 -0.00003 0.00000 0.00840 0.00840 2.92883 D6 -1.26896 -0.00002 0.00000 0.00841 0.00841 -1.26055 D7 2.90387 0.00071 0.00000 0.00421 0.00421 2.90808 D8 -1.26896 -0.00002 0.00000 0.00841 0.00841 -1.26056 D9 0.82484 -0.00000 0.00000 0.00841 0.00841 0.83325 Item Value Threshold Converged? Maximum Force 0.000129 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.006334 0.001800 NO RMS Displacement 0.002819 0.001200 NO Predicted change in Energy=-2.765784D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.670474 -0.609506 1.699351 2 6 0 0.004259 0.003882 1.097473 3 6 0 1.425263 -0.003885 1.665496 4 1 0 1.499180 0.609508 2.566636 5 1 0 -0.405599 1.014929 1.049673 6 1 0 -0.016127 -0.406913 0.084751 7 1 0 1.755138 -1.014930 1.913395 8 1 0 2.138120 0.406915 0.945877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092597 0.000000 3 C 2.181751 1.530347 0.000000 4 H 2.635446 2.181745 1.092596 0.000000 5 H 1.769471 1.092009 2.183867 2.468547 0.000000 6 H 1.753895 1.093057 2.176877 3.080425 1.761931 7 H 2.468558 2.183869 1.092009 1.769474 3.087900 8 H 3.080428 2.176874 1.093057 1.753895 2.617434 6 7 8 6 H 0.000000 7 H 2.617443 0.000000 8 H 2.458584 1.761934 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7765587 19.9430513 19.8947923 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1866359431 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000297 0.000799 0.000743 Rot= 1.000000 -0.000067 0.000000 0.000167 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8578332863 A.U. after 6 cycles NFock= 6 Conv=0.35D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000473554 0.001702491 0.001203936 2 6 0.000469255 -0.002594234 -0.001204931 3 6 0.000490650 0.002594227 -0.001196430 4 1 -0.000486732 -0.001702458 0.001198552 5 1 -0.000000246 -0.000000316 -0.000000745 6 1 -0.000000730 0.000001117 -0.000000197 7 1 0.000000723 0.000000319 -0.000000424 8 1 0.000000633 -0.000001145 0.000000238 ------------------------------------------------------------------- Cartesian Forces: Max 0.002594234 RMS 0.001039798 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001689532 RMS 0.000497897 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 572 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.76D-06 DEPred=-2.77D-06 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 1.97D-02 DXNew= 5.0454D-01 5.9047D-02 Trust test= 9.98D-01 RLast= 1.97D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01373 0.05292 0.05369 0.05421 0.15967 Eigenvalues --- 0.16000 0.16000 0.16000 0.16128 0.16733 Eigenvalues --- 0.28288 0.34628 0.34636 0.34636 0.34636 Eigenvalues --- 0.34643 0.355861000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.37273492D-02 Quartic linear search produced a step of 0.00033. Iteration 1 RMS(Cart)= 0.00001058 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06471 -0.00000 0.00000 -0.00000 -0.00000 2.06471 R2 2.89194 0.00000 -0.00000 0.00000 0.00000 2.89194 R3 2.06360 -0.00000 0.00000 -0.00000 -0.00000 2.06360 R4 2.06558 -0.00000 -0.00000 -0.00000 -0.00000 2.06558 R5 2.06471 -0.00000 0.00000 -0.00000 -0.00000 2.06471 R6 2.06360 -0.00000 0.00000 -0.00000 -0.00000 2.06360 R7 2.06558 -0.00000 -0.00000 -0.00000 -0.00000 2.06558 A1 1.94562 -0.00000 -0.00000 0.00002 0.00002 1.94564 A2 1.88821 -0.00056 0.00000 -0.00000 -0.00000 1.88821 A3 1.86281 0.00057 -0.00000 -0.00000 -0.00000 1.86280 A4 1.94922 -0.00030 0.00000 -0.00000 0.00000 1.94922 A5 1.93832 0.00030 -0.00000 0.00000 0.00000 1.93832 A6 1.87591 0.00000 0.00000 -0.00001 -0.00001 1.87590 A7 1.94561 -0.00000 -0.00000 0.00002 0.00002 1.94563 A8 1.94922 -0.00030 0.00000 -0.00000 0.00000 1.94922 A9 1.93831 0.00030 -0.00000 0.00000 0.00000 1.93831 A10 1.88822 -0.00056 0.00000 -0.00000 -0.00000 1.88821 A11 1.86281 0.00057 -0.00000 -0.00000 -0.00000 1.86280 A12 1.87592 0.00000 0.00000 -0.00001 -0.00001 1.87590 D1 -1.30027 0.00169 0.00000 0.00000 0.00000 -1.30027 D2 0.81428 0.00076 0.00000 0.00001 0.00001 0.81429 D3 2.90808 0.00077 0.00000 -0.00001 -0.00000 2.90808 D4 0.81428 0.00076 0.00000 0.00001 0.00001 0.81429 D5 2.92883 -0.00017 0.00000 0.00002 0.00002 2.92885 D6 -1.26055 -0.00016 0.00000 0.00000 0.00001 -1.26054 D7 2.90808 0.00077 0.00000 -0.00001 -0.00000 2.90807 D8 -1.26056 -0.00016 0.00000 0.00000 0.00001 -1.26055 D9 0.83325 -0.00015 0.00000 -0.00001 -0.00001 0.83324 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000031 0.001800 YES RMS Displacement 0.000011 0.001200 YES Predicted change in Energy=-5.135224D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0926 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5303 -DE/DX = 0.0 ! ! R3 R(2,5) 1.092 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0931 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0926 -DE/DX = 0.0 ! ! R6 R(3,7) 1.092 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0931 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.4758 -DE/DX = 0.0 ! ! A2 A(1,2,5) 108.1865 -DE/DX = -0.0006 ! ! A3 A(1,2,6) 106.7309 -DE/DX = 0.0006 ! ! A4 A(3,2,5) 111.6819 -DE/DX = -0.0003 ! ! A5 A(3,2,6) 111.0574 -DE/DX = 0.0003 ! ! A6 A(5,2,6) 107.4819 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.4754 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.6821 -DE/DX = -0.0003 ! ! A9 A(2,3,8) 111.0572 -DE/DX = 0.0003 ! ! A10 A(4,3,7) 108.1868 -DE/DX = -0.0006 ! ! A11 A(4,3,8) 106.7309 -DE/DX = 0.0006 ! ! A12 A(7,3,8) 107.4822 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -74.5002 -DE/DX = 0.0017 ! ! D2 D(1,2,3,7) 46.6548 -DE/DX = 0.0008 ! ! D3 D(1,2,3,8) 166.621 -DE/DX = 0.0008 ! ! D4 D(5,2,3,4) 46.6547 -DE/DX = 0.0008 ! ! D5 D(5,2,3,7) 167.8096 -DE/DX = -0.0002 ! ! D6 D(5,2,3,8) -72.2242 -DE/DX = -0.0002 ! ! D7 D(6,2,3,4) 166.6206 -DE/DX = 0.0008 ! ! D8 D(6,2,3,7) -72.2245 -DE/DX = -0.0002 ! ! D9 D(6,2,3,8) 47.7417 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00074902 RMS(Int)= 0.00126586 Iteration 2 RMS(Cart)= 0.00000137 RMS(Int)= 0.00126586 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126586 Iteration 1 RMS(Cart)= 0.00044070 RMS(Int)= 0.00074511 Iteration 2 RMS(Cart)= 0.00025940 RMS(Int)= 0.00083043 Iteration 3 RMS(Cart)= 0.00015271 RMS(Int)= 0.00094578 Iteration 4 RMS(Cart)= 0.00008990 RMS(Int)= 0.00102894 Iteration 5 RMS(Cart)= 0.00005293 RMS(Int)= 0.00108190 Iteration 6 RMS(Cart)= 0.00003116 RMS(Int)= 0.00111426 Iteration 7 RMS(Cart)= 0.00001835 RMS(Int)= 0.00113368 Iteration 8 RMS(Cart)= 0.00001080 RMS(Int)= 0.00114523 Iteration 9 RMS(Cart)= 0.00000636 RMS(Int)= 0.00115208 Iteration 10 RMS(Cart)= 0.00000374 RMS(Int)= 0.00115612 Iteration 11 RMS(Cart)= 0.00000220 RMS(Int)= 0.00115851 Iteration 12 RMS(Cart)= 0.00000130 RMS(Int)= 0.00115991 Iteration 13 RMS(Cart)= 0.00000076 RMS(Int)= 0.00116074 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.670416 -0.607431 1.701299 2 6 0 0.004585 0.002925 1.096644 3 6 0 1.425599 -0.002927 1.664671 4 1 0 1.497795 0.607434 2.568007 5 1 0 -0.405157 1.014045 1.049415 6 1 0 -0.016952 -0.407732 0.083890 7 1 0 1.754997 -1.014046 1.912903 8 1 0 2.139311 0.407733 0.945822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092597 0.000000 3 C 2.181752 1.530349 0.000000 4 H 2.632151 2.181746 1.092597 0.000000 5 H 1.767626 1.092009 2.182760 2.468336 0.000000 6 H 1.755821 1.093057 2.178001 3.081535 1.761928 7 H 2.468347 2.182762 1.092009 1.767628 3.086265 8 H 3.081537 2.177998 1.093057 1.755821 2.617759 6 7 8 6 H 0.000000 7 H 2.617768 0.000000 8 H 2.461175 1.761931 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7756622 19.9371314 19.9005679 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1865272951 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000347 -0.000891 -0.000868 Rot= 1.000000 0.000074 0.000000 -0.000186 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8578658546 A.U. after 6 cycles NFock= 6 Conv=0.29D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000367443 0.001436397 0.001020894 2 6 0.000393162 -0.001996106 -0.000975375 3 6 0.000387535 0.001996095 -0.000977689 4 1 -0.000437421 -0.001436356 0.000992792 5 1 -0.000004773 0.000082939 -0.000167773 6 1 -0.000003177 -0.000117861 0.000129541 7 1 0.000119146 -0.000082938 -0.000118305 8 1 -0.000087028 0.000117830 0.000095915 ------------------------------------------------------------------- Cartesian Forces: Max 0.001996106 RMS 0.000836482 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001380653 RMS 0.000412249 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 573 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01373 0.05309 0.05369 0.05405 0.15970 Eigenvalues --- 0.16000 0.16000 0.16000 0.16127 0.16733 Eigenvalues --- 0.28288 0.34628 0.34636 0.34636 0.34636 Eigenvalues --- 0.34643 0.355861000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.49615243D-06 EMin= 1.37307659D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00281100 RMS(Int)= 0.00000635 Iteration 2 RMS(Cart)= 0.00000616 RMS(Int)= 0.00000137 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000137 Iteration 1 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000074 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06471 -0.00001 0.00000 0.00001 0.00001 2.06472 R2 2.89194 -0.00002 0.00000 -0.00020 -0.00020 2.89174 R3 2.06360 0.00009 0.00000 0.00005 0.00005 2.06364 R4 2.06558 -0.00008 0.00000 -0.00001 -0.00001 2.06557 R5 2.06471 -0.00001 0.00000 0.00001 0.00001 2.06472 R6 2.06360 0.00009 0.00000 0.00005 0.00005 2.06364 R7 2.06558 -0.00008 0.00000 -0.00001 -0.00001 2.06557 A1 1.94562 -0.00005 0.00000 -0.00009 -0.00009 1.94553 A2 1.88533 -0.00043 0.00000 0.00258 0.00258 1.88791 A3 1.86576 0.00047 0.00000 -0.00251 -0.00251 1.86325 A4 1.94766 -0.00016 0.00000 0.00136 0.00136 1.94902 A5 1.93988 0.00020 0.00000 -0.00145 -0.00145 1.93844 A6 1.87591 -0.00001 0.00000 0.00006 0.00006 1.87597 A7 1.94561 -0.00005 0.00000 -0.00009 -0.00009 1.94552 A8 1.94766 -0.00016 0.00000 0.00136 0.00136 1.94902 A9 1.93988 0.00020 0.00000 -0.00145 -0.00145 1.93843 A10 1.88534 -0.00043 0.00000 0.00258 0.00258 1.88792 A11 1.86576 0.00047 0.00000 -0.00251 -0.00252 1.86325 A12 1.87591 -0.00001 0.00000 0.00006 0.00006 1.87597 D1 -1.29155 0.00138 0.00000 0.00000 0.00000 -1.29155 D2 0.81823 0.00068 0.00000 0.00419 0.00419 0.82242 D3 2.91204 0.00069 0.00000 0.00420 0.00420 2.91624 D4 0.81822 0.00068 0.00000 0.00419 0.00419 0.82241 D5 2.92800 -0.00003 0.00000 0.00838 0.00838 2.93638 D6 -1.26137 -0.00001 0.00000 0.00838 0.00838 -1.25299 D7 2.91204 0.00069 0.00000 0.00420 0.00420 2.91623 D8 -1.26137 -0.00001 0.00000 0.00838 0.00838 -1.25299 D9 0.83244 0.00000 0.00000 0.00839 0.00839 0.84083 Item Value Threshold Converged? Maximum Force 0.000129 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.006325 0.001800 NO RMS Displacement 0.002811 0.001200 NO Predicted change in Energy=-2.756409D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.671207 -0.606145 1.701836 2 6 0 0.004357 0.003785 1.097368 3 6 0 1.425264 -0.003787 1.665352 4 1 0 1.497998 0.606148 2.568941 5 1 0 -0.404027 1.015282 1.046068 6 1 0 -0.016709 -0.410572 0.086118 7 1 0 1.756485 -1.015282 1.909700 8 1 0 2.137600 0.410574 0.947269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092605 0.000000 3 C 2.181596 1.530242 0.000000 4 H 2.631915 2.181590 1.092604 0.000000 5 H 1.769306 1.092033 2.183649 2.470675 0.000000 6 H 1.754184 1.093052 2.176866 3.080986 1.761982 7 H 2.470686 2.183652 1.092033 1.769308 3.088182 8 H 3.080988 2.176863 1.093051 1.754184 2.614441 6 7 8 6 H 0.000000 7 H 2.614450 0.000000 8 H 2.461079 1.761984 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7714277 19.9448660 19.8981148 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1878702074 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000295 0.000800 0.000737 Rot= 1.000000 -0.000067 0.000000 0.000167 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8578686067 A.U. after 6 cycles NFock= 6 Conv=0.35D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000457130 0.001657964 0.001161806 2 6 0.000453008 -0.002526202 -0.001162740 3 6 0.000473339 0.002526195 -0.001154668 4 1 -0.000469584 -0.001657924 0.001156703 5 1 -0.000000236 -0.000000314 -0.000000734 6 1 -0.000000720 0.000001088 -0.000000184 7 1 0.000000705 0.000000317 -0.000000416 8 1 0.000000617 -0.000001125 0.000000234 ------------------------------------------------------------------- Cartesian Forces: Max 0.002526202 RMS 0.001010211 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001639888 RMS 0.000483281 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 573 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.75D-06 DEPred=-2.76D-06 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 1.96D-02 DXNew= 5.0454D-01 5.8888D-02 Trust test= 9.98D-01 RLast= 1.96D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01375 0.05294 0.05370 0.05420 0.15968 Eigenvalues --- 0.16000 0.16000 0.16000 0.16128 0.16733 Eigenvalues --- 0.28289 0.34628 0.34636 0.34636 0.34636 Eigenvalues --- 0.34643 0.355851000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.37526727D-02 Quartic linear search produced a step of 0.00034. Iteration 1 RMS(Cart)= 0.00001032 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06472 -0.00000 0.00000 -0.00000 -0.00000 2.06472 R2 2.89174 0.00000 -0.00000 0.00000 0.00000 2.89174 R3 2.06364 -0.00000 0.00000 -0.00000 -0.00000 2.06364 R4 2.06557 -0.00000 -0.00000 -0.00000 -0.00000 2.06557 R5 2.06472 -0.00000 0.00000 -0.00000 -0.00000 2.06472 R6 2.06364 -0.00000 0.00000 -0.00000 -0.00000 2.06364 R7 2.06557 -0.00000 -0.00000 -0.00000 -0.00000 2.06557 A1 1.94553 -0.00000 -0.00000 0.00002 0.00002 1.94554 A2 1.88791 -0.00054 0.00000 -0.00000 -0.00000 1.88791 A3 1.86325 0.00056 -0.00000 -0.00000 -0.00000 1.86324 A4 1.94902 -0.00029 0.00000 0.00000 0.00000 1.94902 A5 1.93844 0.00029 -0.00000 0.00000 0.00000 1.93844 A6 1.87597 0.00000 0.00000 -0.00001 -0.00001 1.87595 A7 1.94552 -0.00000 -0.00000 0.00002 0.00002 1.94553 A8 1.94902 -0.00029 0.00000 0.00000 0.00000 1.94902 A9 1.93843 0.00029 -0.00000 0.00000 0.00000 1.93843 A10 1.88792 -0.00054 0.00000 -0.00000 -0.00000 1.88792 A11 1.86325 0.00056 -0.00000 -0.00000 -0.00000 1.86324 A12 1.87597 0.00000 0.00000 -0.00001 -0.00001 1.87596 D1 -1.29155 0.00164 0.00000 0.00000 0.00000 -1.29155 D2 0.82242 0.00074 0.00000 0.00001 0.00001 0.82243 D3 2.91624 0.00074 0.00000 -0.00001 -0.00000 2.91623 D4 0.82241 0.00074 0.00000 0.00001 0.00001 0.82243 D5 2.93638 -0.00016 0.00000 0.00002 0.00002 2.93640 D6 -1.25299 -0.00016 0.00000 0.00000 0.00001 -1.25298 D7 2.91623 0.00074 0.00000 -0.00001 -0.00000 2.91623 D8 -1.25299 -0.00016 0.00000 0.00000 0.00001 -1.25299 D9 0.84083 -0.00015 0.00000 -0.00001 -0.00001 0.84082 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000030 0.001800 YES RMS Displacement 0.000010 0.001200 YES Predicted change in Energy=-4.987584D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0926 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5302 -DE/DX = 0.0 ! ! R3 R(2,5) 1.092 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0931 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0926 -DE/DX = 0.0 ! ! R6 R(3,7) 1.092 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0931 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.4704 -DE/DX = 0.0 ! ! A2 A(1,2,5) 108.1695 -DE/DX = -0.0005 ! ! A3 A(1,2,6) 106.7562 -DE/DX = 0.0006 ! ! A4 A(3,2,5) 111.6704 -DE/DX = -0.0003 ! ! A5 A(3,2,6) 111.0643 -DE/DX = 0.0003 ! ! A6 A(5,2,6) 107.4851 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.4699 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.6706 -DE/DX = -0.0003 ! ! A9 A(2,3,8) 111.0641 -DE/DX = 0.0003 ! ! A10 A(4,3,7) 108.1697 -DE/DX = -0.0005 ! ! A11 A(4,3,8) 106.7562 -DE/DX = 0.0006 ! ! A12 A(7,3,8) 107.4853 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -74.0002 -DE/DX = 0.0016 ! ! D2 D(1,2,3,7) 47.1209 -DE/DX = 0.0007 ! ! D3 D(1,2,3,8) 167.0882 -DE/DX = 0.0007 ! ! D4 D(5,2,3,4) 47.1209 -DE/DX = 0.0007 ! ! D5 D(5,2,3,7) 168.242 -DE/DX = -0.0002 ! ! D6 D(5,2,3,8) -71.7908 -DE/DX = -0.0002 ! ! D7 D(6,2,3,4) 167.0877 -DE/DX = 0.0007 ! ! D8 D(6,2,3,7) -71.7911 -DE/DX = -0.0002 ! ! D9 D(6,2,3,8) 48.1761 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00074826 RMS(Int)= 0.00126589 Iteration 2 RMS(Cart)= 0.00000137 RMS(Int)= 0.00126588 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126588 Iteration 1 RMS(Cart)= 0.00044027 RMS(Int)= 0.00074516 Iteration 2 RMS(Cart)= 0.00025916 RMS(Int)= 0.00083048 Iteration 3 RMS(Cart)= 0.00015257 RMS(Int)= 0.00094584 Iteration 4 RMS(Cart)= 0.00008982 RMS(Int)= 0.00102901 Iteration 5 RMS(Cart)= 0.00005289 RMS(Int)= 0.00108198 Iteration 6 RMS(Cart)= 0.00003114 RMS(Int)= 0.00111435 Iteration 7 RMS(Cart)= 0.00001833 RMS(Int)= 0.00113377 Iteration 8 RMS(Cart)= 0.00001079 RMS(Int)= 0.00114533 Iteration 9 RMS(Cart)= 0.00000636 RMS(Int)= 0.00115218 Iteration 10 RMS(Cart)= 0.00000374 RMS(Int)= 0.00115622 Iteration 11 RMS(Cart)= 0.00000220 RMS(Int)= 0.00115861 Iteration 12 RMS(Cart)= 0.00000130 RMS(Int)= 0.00116001 Iteration 13 RMS(Cart)= 0.00000076 RMS(Int)= 0.00116084 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.671147 -0.604064 1.703774 2 6 0 0.004681 0.002824 1.096544 3 6 0 1.425598 -0.002826 1.664532 4 1 0 1.496619 0.604066 2.570304 5 1 0 -0.403591 1.014395 1.045810 6 1 0 -0.017530 -0.411394 0.085262 7 1 0 1.756347 -1.014396 1.909212 8 1 0 2.138784 0.411395 0.947214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092605 0.000000 3 C 2.181597 1.530244 0.000000 4 H 2.628624 2.181591 1.092605 0.000000 5 H 1.767459 1.092033 2.182542 2.470475 0.000000 6 H 1.756109 1.093051 2.177990 3.082084 1.761979 7 H 2.470487 2.182544 1.092033 1.767462 3.086549 8 H 3.082086 2.177987 1.093051 1.756109 2.614766 6 7 8 6 H 0.000000 7 H 2.614774 0.000000 8 H 2.463663 1.761982 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7705661 19.9389585 19.9038780 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1877639452 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000345 -0.000894 -0.000863 Rot= 1.000000 0.000075 0.000000 -0.000187 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8579001231 A.U. after 6 cycles NFock= 6 Conv=0.29D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000351559 0.001390812 0.000979907 2 6 0.000377127 -0.001926354 -0.000934735 3 6 0.000371138 0.001926344 -0.000937196 4 1 -0.000420669 -0.001390765 0.000952143 5 1 -0.000004885 0.000082387 -0.000168014 6 1 -0.000003354 -0.000117244 0.000129958 7 1 0.000119390 -0.000082385 -0.000118395 8 1 -0.000087187 0.000117205 0.000096332 ------------------------------------------------------------------- Cartesian Forces: Max 0.001926354 RMS 0.000806768 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001330960 RMS 0.000397810 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 574 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01376 0.05311 0.05369 0.05404 0.15971 Eigenvalues --- 0.16000 0.16000 0.16000 0.16127 0.16734 Eigenvalues --- 0.28289 0.34628 0.34636 0.34636 0.34636 Eigenvalues --- 0.34643 0.355851000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.47850356D-06 EMin= 1.37560931D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00280273 RMS(Int)= 0.00000631 Iteration 2 RMS(Cart)= 0.00000612 RMS(Int)= 0.00000136 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000136 Iteration 1 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000074 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06472 -0.00001 0.00000 0.00001 0.00001 2.06474 R2 2.89174 -0.00002 0.00000 -0.00020 -0.00020 2.89155 R3 2.06364 0.00009 0.00000 0.00005 0.00005 2.06369 R4 2.06557 -0.00008 0.00000 -0.00001 -0.00001 2.06556 R5 2.06472 -0.00001 0.00000 0.00001 0.00001 2.06474 R6 2.06364 0.00009 0.00000 0.00005 0.00005 2.06369 R7 2.06557 -0.00008 0.00000 -0.00001 -0.00001 2.06556 A1 1.94552 -0.00005 0.00000 -0.00009 -0.00009 1.94543 A2 1.88503 -0.00042 0.00000 0.00257 0.00257 1.88761 A3 1.86620 0.00045 0.00000 -0.00251 -0.00251 1.86369 A4 1.94746 -0.00015 0.00000 0.00136 0.00136 1.94881 A5 1.94000 0.00019 0.00000 -0.00144 -0.00144 1.93856 A6 1.87597 -0.00001 0.00000 0.00006 0.00006 1.87602 A7 1.94552 -0.00005 0.00000 -0.00009 -0.00009 1.94542 A8 1.94746 -0.00015 0.00000 0.00136 0.00136 1.94882 A9 1.94000 0.00019 0.00000 -0.00144 -0.00144 1.93856 A10 1.88504 -0.00042 0.00000 0.00258 0.00257 1.88761 A11 1.86620 0.00045 0.00000 -0.00251 -0.00251 1.86369 A12 1.87597 -0.00001 0.00000 0.00006 0.00006 1.87603 D1 -1.28282 0.00133 0.00000 0.00000 0.00000 -1.28282 D2 0.82636 0.00066 0.00000 0.00418 0.00418 0.83054 D3 2.92020 0.00067 0.00000 0.00419 0.00419 2.92438 D4 0.82636 0.00066 0.00000 0.00418 0.00418 0.83054 D5 2.93555 -0.00002 0.00000 0.00835 0.00835 2.94390 D6 -1.25381 -0.00001 0.00000 0.00836 0.00836 -1.24544 D7 2.92019 0.00067 0.00000 0.00419 0.00419 2.92437 D8 -1.25381 -0.00001 0.00000 0.00836 0.00836 -1.24545 D9 0.84002 0.00001 0.00000 0.00837 0.00837 0.84839 Item Value Threshold Converged? Maximum Force 0.000129 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.006315 0.001800 NO RMS Displacement 0.002803 0.001200 NO Predicted change in Energy=-2.747336D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.671935 -0.602777 1.704305 2 6 0 0.004454 0.003684 1.097261 3 6 0 1.425268 -0.003687 1.665208 4 1 0 1.496823 0.602779 2.571232 5 1 0 -0.402463 1.015616 1.042468 6 1 0 -0.017300 -0.414217 0.087492 7 1 0 1.757833 -1.015616 1.906014 8 1 0 2.137080 0.414219 0.948671 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092612 0.000000 3 C 2.181444 1.530140 0.000000 4 H 2.628391 2.181438 1.092612 0.000000 5 H 1.769135 1.092057 2.183434 2.472821 0.000000 6 H 1.754476 1.093045 2.176861 3.081528 1.762031 7 H 2.472832 2.183436 1.092057 1.769137 3.088446 8 H 3.081531 2.176858 1.093045 1.754476 2.611467 6 7 8 6 H 0.000000 7 H 2.611475 0.000000 8 H 2.463593 1.762033 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7664553 19.9465877 19.9013681 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1890653054 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000292 0.000801 0.000731 Rot= 1.000000 -0.000067 0.000000 0.000167 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8579028663 A.U. after 6 cycles NFock= 6 Conv=0.34D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000440604 0.001612154 0.001119422 2 6 0.000436659 -0.002456225 -0.001120296 3 6 0.000455927 0.002456218 -0.001112653 4 1 -0.000452335 -0.001612107 0.001114599 5 1 -0.000000226 -0.000000312 -0.000000723 6 1 -0.000000709 0.000001058 -0.000000171 7 1 0.000000688 0.000000316 -0.000000408 8 1 0.000000600 -0.000001103 0.000000230 ------------------------------------------------------------------- Cartesian Forces: Max 0.002456225 RMS 0.000980003 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001589338 RMS 0.000468397 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 574 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.74D-06 DEPred=-2.75D-06 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 1.96D-02 DXNew= 5.0454D-01 5.8735D-02 Trust test= 9.98D-01 RLast= 1.96D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01378 0.05297 0.05370 0.05419 0.15968 Eigenvalues --- 0.16000 0.16000 0.16000 0.16127 0.16734 Eigenvalues --- 0.28290 0.34628 0.34636 0.34636 0.34636 Eigenvalues --- 0.34643 0.355851000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.37772447D-02 Quartic linear search produced a step of 0.00036. Iteration 1 RMS(Cart)= 0.00001006 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06474 -0.00000 0.00000 -0.00000 -0.00000 2.06474 R2 2.89155 0.00000 -0.00000 0.00000 0.00000 2.89155 R3 2.06369 -0.00000 0.00000 -0.00000 -0.00000 2.06369 R4 2.06556 -0.00000 -0.00000 -0.00000 -0.00000 2.06556 R5 2.06474 -0.00000 0.00000 -0.00000 -0.00000 2.06474 R6 2.06369 -0.00000 0.00000 -0.00000 -0.00000 2.06369 R7 2.06556 -0.00000 -0.00000 -0.00000 -0.00000 2.06555 A1 1.94543 -0.00000 -0.00000 0.00002 0.00002 1.94545 A2 1.88761 -0.00052 0.00000 -0.00000 -0.00000 1.88760 A3 1.86369 0.00054 -0.00000 -0.00000 -0.00000 1.86369 A4 1.94881 -0.00028 0.00000 0.00000 0.00000 1.94882 A5 1.93856 0.00029 -0.00000 0.00000 0.00000 1.93856 A6 1.87602 0.00000 0.00000 -0.00001 -0.00001 1.87601 A7 1.94542 -0.00000 -0.00000 0.00002 0.00002 1.94544 A8 1.94882 -0.00028 0.00000 0.00000 0.00000 1.94882 A9 1.93856 0.00029 -0.00000 0.00000 0.00000 1.93856 A10 1.88761 -0.00052 0.00000 -0.00000 -0.00000 1.88761 A11 1.86369 0.00054 -0.00000 -0.00000 -0.00000 1.86369 A12 1.87603 0.00000 0.00000 -0.00001 -0.00001 1.87601 D1 -1.28282 0.00159 0.00000 0.00000 0.00000 -1.28282 D2 0.83054 0.00072 0.00000 0.00001 0.00001 0.83055 D3 2.92438 0.00072 0.00000 -0.00001 -0.00000 2.92438 D4 0.83054 0.00072 0.00000 0.00001 0.00001 0.83055 D5 2.94390 -0.00016 0.00000 0.00002 0.00002 2.94392 D6 -1.24544 -0.00015 0.00000 0.00000 0.00001 -1.24544 D7 2.92437 0.00072 0.00000 -0.00001 -0.00000 2.92437 D8 -1.24545 -0.00015 0.00000 0.00000 0.00001 -1.24544 D9 0.84839 -0.00015 0.00000 -0.00001 -0.00001 0.84838 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000029 0.001800 YES RMS Displacement 0.000010 0.001200 YES Predicted change in Energy=-4.837064D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0926 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5301 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0921 -DE/DX = 0.0 ! ! R4 R(2,6) 1.093 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0926 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0921 -DE/DX = 0.0 ! ! R7 R(3,8) 1.093 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.465 -DE/DX = 0.0 ! ! A2 A(1,2,5) 108.1518 -DE/DX = -0.0005 ! ! A3 A(1,2,6) 106.7818 -DE/DX = 0.0005 ! ! A4 A(3,2,5) 111.6589 -DE/DX = -0.0003 ! ! A5 A(3,2,6) 111.0715 -DE/DX = 0.0003 ! ! A6 A(5,2,6) 107.4882 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.4645 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.6591 -DE/DX = -0.0003 ! ! A9 A(2,3,8) 111.0713 -DE/DX = 0.0003 ! ! A10 A(4,3,7) 108.1521 -DE/DX = -0.0005 ! ! A11 A(4,3,8) 106.7818 -DE/DX = 0.0005 ! ! A12 A(7,3,8) 107.4884 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -73.5002 -DE/DX = 0.0016 ! ! D2 D(1,2,3,7) 47.5865 -DE/DX = 0.0007 ! ! D3 D(1,2,3,8) 167.5547 -DE/DX = 0.0007 ! ! D4 D(5,2,3,4) 47.5864 -DE/DX = 0.0007 ! ! D5 D(5,2,3,7) 168.6731 -DE/DX = -0.0002 ! ! D6 D(5,2,3,8) -71.3587 -DE/DX = -0.0002 ! ! D7 D(6,2,3,4) 167.5543 -DE/DX = 0.0007 ! ! D8 D(6,2,3,7) -71.359 -DE/DX = -0.0002 ! ! D9 D(6,2,3,8) 48.6092 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00074750 RMS(Int)= 0.00126591 Iteration 2 RMS(Cart)= 0.00000138 RMS(Int)= 0.00126591 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126591 Iteration 1 RMS(Cart)= 0.00043984 RMS(Int)= 0.00074520 Iteration 2 RMS(Cart)= 0.00025892 RMS(Int)= 0.00083052 Iteration 3 RMS(Cart)= 0.00015243 RMS(Int)= 0.00094589 Iteration 4 RMS(Cart)= 0.00008975 RMS(Int)= 0.00102908 Iteration 5 RMS(Cart)= 0.00005284 RMS(Int)= 0.00108206 Iteration 6 RMS(Cart)= 0.00003111 RMS(Int)= 0.00111443 Iteration 7 RMS(Cart)= 0.00001832 RMS(Int)= 0.00113386 Iteration 8 RMS(Cart)= 0.00001079 RMS(Int)= 0.00114543 Iteration 9 RMS(Cart)= 0.00000635 RMS(Int)= 0.00115227 Iteration 10 RMS(Cart)= 0.00000374 RMS(Int)= 0.00115632 Iteration 11 RMS(Cart)= 0.00000220 RMS(Int)= 0.00115871 Iteration 12 RMS(Cart)= 0.00000130 RMS(Int)= 0.00116012 Iteration 13 RMS(Cart)= 0.00000076 RMS(Int)= 0.00116094 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.671874 -0.600687 1.706233 2 6 0 0.004776 0.002721 1.096442 3 6 0 1.425599 -0.002723 1.664393 4 1 0 1.495450 0.600690 2.572586 5 1 0 -0.402032 1.014726 1.042211 6 1 0 -0.018115 -0.415042 0.086641 7 1 0 1.757698 -1.014727 1.905530 8 1 0 2.138258 0.415044 0.948617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092613 0.000000 3 C 2.181445 1.530142 0.000000 4 H 2.625104 2.181439 1.092612 0.000000 5 H 1.767287 1.092057 2.182326 2.472632 0.000000 6 H 1.756400 1.093045 2.177985 3.082615 1.762028 7 H 2.472644 2.182329 1.092057 1.767289 3.086816 8 H 3.082617 2.177982 1.093045 1.756400 2.611790 6 7 8 6 H 0.000000 7 H 2.611798 0.000000 8 H 2.466169 1.762031 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7656293 19.9406933 19.9071185 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1889614790 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000343 -0.000897 -0.000858 Rot= 1.000000 0.000075 0.000000 -0.000187 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8579333115 A.U. after 6 cycles NFock= 6 Conv=0.29D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000335580 0.001343951 0.000938673 2 6 0.000360980 -0.001854678 -0.000893844 3 6 0.000354650 0.001854670 -0.000896445 4 1 -0.000403816 -0.001343900 0.000911250 5 1 -0.000004995 0.000081835 -0.000168258 6 1 -0.000003529 -0.000116629 0.000130369 7 1 0.000119634 -0.000081832 -0.000118488 8 1 -0.000087344 0.000116582 0.000096744 ------------------------------------------------------------------- Cartesian Forces: Max 0.001854678 RMS 0.000776450 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001280362 RMS 0.000383124 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 575 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01378 0.05314 0.05370 0.05403 0.15971 Eigenvalues --- 0.16000 0.16000 0.16000 0.16126 0.16734 Eigenvalues --- 0.28290 0.34628 0.34636 0.34636 0.34636 Eigenvalues --- 0.34643 0.355851000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.46147254D-06 EMin= 1.37806676D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00279471 RMS(Int)= 0.00000627 Iteration 2 RMS(Cart)= 0.00000609 RMS(Int)= 0.00000136 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000136 Iteration 1 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000074 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06474 -0.00001 0.00000 0.00001 0.00001 2.06475 R2 2.89155 -0.00002 0.00000 -0.00019 -0.00019 2.89136 R3 2.06369 0.00009 0.00000 0.00005 0.00005 2.06374 R4 2.06556 -0.00008 0.00000 -0.00001 -0.00001 2.06554 R5 2.06474 -0.00001 0.00000 0.00001 0.00001 2.06475 R6 2.06369 0.00009 0.00000 0.00005 0.00005 2.06373 R7 2.06555 -0.00008 0.00000 -0.00001 -0.00001 2.06554 A1 1.94543 -0.00005 0.00000 -0.00009 -0.00009 1.94534 A2 1.88472 -0.00040 0.00000 0.00257 0.00256 1.88729 A3 1.86665 0.00043 0.00000 -0.00250 -0.00250 1.86414 A4 1.94726 -0.00014 0.00000 0.00136 0.00136 1.94861 A5 1.94013 0.00018 0.00000 -0.00143 -0.00144 1.93869 A6 1.87602 -0.00001 0.00000 0.00005 0.00006 1.87607 A7 1.94542 -0.00005 0.00000 -0.00009 -0.00009 1.94533 A8 1.94726 -0.00014 0.00000 0.00136 0.00136 1.94862 A9 1.94013 0.00018 0.00000 -0.00143 -0.00144 1.93869 A10 1.88473 -0.00040 0.00000 0.00257 0.00256 1.88729 A11 1.86665 0.00043 0.00000 -0.00250 -0.00250 1.86415 A12 1.87602 -0.00001 0.00000 0.00005 0.00005 1.87608 D1 -1.27410 0.00128 0.00000 0.00000 0.00000 -1.27409 D2 0.83449 0.00063 0.00000 0.00417 0.00417 0.83866 D3 2.92834 0.00065 0.00000 0.00418 0.00418 2.93251 D4 0.83449 0.00063 0.00000 0.00417 0.00417 0.83865 D5 2.94307 -0.00002 0.00000 0.00833 0.00833 2.95140 D6 -1.24626 -0.00000 0.00000 0.00834 0.00834 -1.23792 D7 2.92833 0.00065 0.00000 0.00418 0.00418 2.93251 D8 -1.24627 -0.00000 0.00000 0.00834 0.00834 -1.23793 D9 0.84758 0.00001 0.00000 0.00835 0.00835 0.85593 Item Value Threshold Converged? Maximum Force 0.000128 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.006306 0.001800 NO RMS Displacement 0.002795 0.001200 NO Predicted change in Energy=-2.738568D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.672658 -0.599399 1.706758 2 6 0 0.004550 0.003582 1.097152 3 6 0 1.425273 -0.003584 1.665064 4 1 0 1.495657 0.599402 2.573508 5 1 0 -0.400906 1.015931 1.038874 6 1 0 -0.017898 -0.417849 0.088874 7 1 0 1.759183 -1.015931 1.902336 8 1 0 2.136561 0.417851 0.950085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092619 0.000000 3 C 2.181296 1.530042 0.000000 4 H 2.624875 2.181290 1.092619 0.000000 5 H 1.768957 1.092082 2.183221 2.474984 0.000000 6 H 1.754771 1.093038 2.176863 3.082053 1.762078 7 H 2.474996 2.183224 1.092081 1.768960 3.088692 8 H 3.082055 2.176860 1.093038 1.754770 2.608510 6 7 8 6 H 0.000000 7 H 2.608518 0.000000 8 H 2.466125 1.762080 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7616439 19.9482163 19.9045506 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1902207768 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000290 0.000801 0.000725 Rot= 1.000000 -0.000067 0.000000 0.000167 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8579360461 A.U. after 6 cycles NFock= 6 Conv=0.34D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000423988 0.001565087 0.001076820 2 6 0.000420220 -0.002384343 -0.001077634 3 6 0.000438429 0.002384337 -0.001070417 4 1 -0.000435001 -0.001565034 0.001072277 5 1 -0.000000217 -0.000000311 -0.000000712 6 1 -0.000000698 0.000001029 -0.000000158 7 1 0.000000672 0.000000315 -0.000000401 8 1 0.000000583 -0.000001080 0.000000226 ------------------------------------------------------------------- Cartesian Forces: Max 0.002384343 RMS 0.000949192 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001537914 RMS 0.000453255 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 575 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.73D-06 DEPred=-2.74D-06 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 1.95D-02 DXNew= 5.0454D-01 5.8588D-02 Trust test= 9.99D-01 RLast= 1.95D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01380 0.05300 0.05370 0.05417 0.15969 Eigenvalues --- 0.16000 0.16000 0.16000 0.16126 0.16734 Eigenvalues --- 0.28291 0.34629 0.34636 0.34636 0.34636 Eigenvalues --- 0.34643 0.355841000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.38010496D-02 Quartic linear search produced a step of 0.00038. Iteration 1 RMS(Cart)= 0.00000980 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06475 -0.00000 0.00000 -0.00000 -0.00000 2.06475 R2 2.89136 0.00000 -0.00000 0.00000 0.00000 2.89136 R3 2.06374 -0.00000 0.00000 -0.00000 -0.00000 2.06373 R4 2.06554 -0.00000 -0.00000 -0.00000 -0.00000 2.06554 R5 2.06475 -0.00000 0.00000 -0.00000 -0.00000 2.06475 R6 2.06373 -0.00000 0.00000 -0.00000 -0.00000 2.06373 R7 2.06554 -0.00000 -0.00000 -0.00000 -0.00000 2.06554 A1 1.94534 -0.00000 -0.00000 0.00002 0.00002 1.94535 A2 1.88729 -0.00051 0.00000 -0.00000 -0.00000 1.88729 A3 1.86414 0.00052 -0.00000 -0.00000 -0.00000 1.86414 A4 1.94861 -0.00027 0.00000 0.00000 0.00000 1.94861 A5 1.93869 0.00028 -0.00000 0.00000 0.00000 1.93870 A6 1.87607 0.00000 0.00000 -0.00001 -0.00001 1.87606 A7 1.94533 -0.00000 -0.00000 0.00002 0.00002 1.94535 A8 1.94862 -0.00027 0.00000 0.00000 0.00000 1.94862 A9 1.93869 0.00028 -0.00000 0.00000 0.00000 1.93869 A10 1.88729 -0.00051 0.00000 -0.00000 -0.00000 1.88729 A11 1.86415 0.00052 -0.00000 -0.00000 -0.00000 1.86414 A12 1.87608 0.00000 0.00000 -0.00001 -0.00001 1.87607 D1 -1.27409 0.00154 0.00000 0.00000 0.00000 -1.27409 D2 0.83866 0.00069 0.00000 0.00001 0.00001 0.83867 D3 2.93251 0.00070 0.00000 -0.00001 -0.00000 2.93251 D4 0.83865 0.00069 0.00000 0.00001 0.00001 0.83867 D5 2.95140 -0.00015 0.00000 0.00002 0.00002 2.95143 D6 -1.23792 -0.00015 0.00000 0.00000 0.00001 -1.23792 D7 2.93251 0.00070 0.00000 -0.00001 -0.00000 2.93250 D8 -1.23793 -0.00015 0.00000 0.00000 0.00001 -1.23792 D9 0.85593 -0.00014 0.00000 -0.00001 -0.00001 0.85592 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000028 0.001800 YES RMS Displacement 0.000010 0.001200 YES Predicted change in Energy=-4.683748D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0926 -DE/DX = 0.0 ! ! R2 R(2,3) 1.53 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0921 -DE/DX = 0.0 ! ! R4 R(2,6) 1.093 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0926 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0921 -DE/DX = 0.0 ! ! R7 R(3,8) 1.093 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.4596 -DE/DX = 0.0 ! ! A2 A(1,2,5) 108.1337 -DE/DX = -0.0005 ! ! A3 A(1,2,6) 106.8076 -DE/DX = 0.0005 ! ! A4 A(3,2,5) 111.6473 -DE/DX = -0.0003 ! ! A5 A(3,2,6) 111.079 -DE/DX = 0.0003 ! ! A6 A(5,2,6) 107.4911 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.4591 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.6475 -DE/DX = -0.0003 ! ! A9 A(2,3,8) 111.0788 -DE/DX = 0.0003 ! ! A10 A(4,3,7) 108.134 -DE/DX = -0.0005 ! ! A11 A(4,3,8) 106.8076 -DE/DX = 0.0005 ! ! A12 A(7,3,8) 107.4914 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -73.0002 -DE/DX = 0.0015 ! ! D2 D(1,2,3,7) 48.0514 -DE/DX = 0.0007 ! ! D3 D(1,2,3,8) 168.0207 -DE/DX = 0.0007 ! ! D4 D(5,2,3,4) 48.0513 -DE/DX = 0.0007 ! ! D5 D(5,2,3,7) 169.1029 -DE/DX = -0.0002 ! ! D6 D(5,2,3,8) -70.9278 -DE/DX = -0.0001 ! ! D7 D(6,2,3,4) 168.0203 -DE/DX = 0.0007 ! ! D8 D(6,2,3,7) -70.9281 -DE/DX = -0.0001 ! ! D9 D(6,2,3,8) 49.0412 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00074674 RMS(Int)= 0.00126594 Iteration 2 RMS(Cart)= 0.00000138 RMS(Int)= 0.00126594 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126594 Iteration 1 RMS(Cart)= 0.00043941 RMS(Int)= 0.00074525 Iteration 2 RMS(Cart)= 0.00025867 RMS(Int)= 0.00083057 Iteration 3 RMS(Cart)= 0.00015230 RMS(Int)= 0.00094595 Iteration 4 RMS(Cart)= 0.00008967 RMS(Int)= 0.00102915 Iteration 5 RMS(Cart)= 0.00005280 RMS(Int)= 0.00108214 Iteration 6 RMS(Cart)= 0.00003109 RMS(Int)= 0.00111452 Iteration 7 RMS(Cart)= 0.00001831 RMS(Int)= 0.00113395 Iteration 8 RMS(Cart)= 0.00001078 RMS(Int)= 0.00114552 Iteration 9 RMS(Cart)= 0.00000635 RMS(Int)= 0.00115237 Iteration 10 RMS(Cart)= 0.00000374 RMS(Int)= 0.00115642 Iteration 11 RMS(Cart)= 0.00000220 RMS(Int)= 0.00115881 Iteration 12 RMS(Cart)= 0.00000130 RMS(Int)= 0.00116021 Iteration 13 RMS(Cart)= 0.00000076 RMS(Int)= 0.00116104 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.672595 -0.597303 1.708675 2 6 0 0.004870 0.002615 1.096338 3 6 0 1.425602 -0.002618 1.664253 4 1 0 1.494289 0.597305 2.574853 5 1 0 -0.400479 1.015039 1.038617 6 1 0 -0.018709 -0.418677 0.088028 7 1 0 1.759051 -1.015039 1.901856 8 1 0 2.137731 0.418679 0.950031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092620 0.000000 3 C 2.181297 1.530044 0.000000 4 H 2.621591 2.181291 1.092619 0.000000 5 H 1.767108 1.092081 2.182114 2.474807 0.000000 6 H 1.756693 1.093038 2.177986 3.083128 1.762076 7 H 2.474818 2.182116 1.092081 1.767110 3.087065 8 H 3.083131 2.177983 1.093038 1.756693 2.608833 6 7 8 6 H 0.000000 7 H 2.608840 0.000000 8 H 2.468694 1.762078 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7608542 19.9423354 19.9102877 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1901194293 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000341 -0.000899 -0.000853 Rot= 1.000000 0.000075 0.000000 -0.000188 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8579654014 A.U. after 6 cycles NFock= 6 Conv=0.29D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000319520 0.001295842 0.000897227 2 6 0.000344736 -0.001781118 -0.000852741 3 6 0.000338086 0.001781113 -0.000855471 4 1 -0.000386876 -0.001295787 0.000870148 5 1 -0.000005103 0.000081283 -0.000168503 6 1 -0.000003702 -0.000116017 0.000130775 7 1 0.000119878 -0.000081280 -0.000118586 8 1 -0.000087499 0.000115963 0.000097151 ------------------------------------------------------------------- Cartesian Forces: Max 0.001781118 RMS 0.000745550 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001228893 RMS 0.000368200 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 576 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01380 0.05316 0.05370 0.05401 0.15972 Eigenvalues --- 0.16000 0.16000 0.16000 0.16125 0.16734 Eigenvalues --- 0.28291 0.34629 0.34636 0.34636 0.34636 Eigenvalues --- 0.34643 0.355841000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.44506111D-06 EMin= 1.38044736D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00278696 RMS(Int)= 0.00000624 Iteration 2 RMS(Cart)= 0.00000606 RMS(Int)= 0.00000135 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000135 Iteration 1 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000074 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06475 -0.00001 0.00000 0.00001 0.00001 2.06476 R2 2.89136 -0.00002 0.00000 -0.00018 -0.00018 2.89118 R3 2.06373 0.00009 0.00000 0.00005 0.00005 2.06378 R4 2.06554 -0.00008 0.00000 -0.00001 -0.00001 2.06553 R5 2.06475 -0.00001 0.00000 0.00001 0.00001 2.06476 R6 2.06373 0.00009 0.00000 0.00005 0.00005 2.06378 R7 2.06554 -0.00008 0.00000 -0.00001 -0.00001 2.06553 A1 1.94534 -0.00005 0.00000 -0.00009 -0.00009 1.94524 A2 1.88441 -0.00038 0.00000 0.00256 0.00256 1.88696 A3 1.86710 0.00042 0.00000 -0.00250 -0.00250 1.86460 A4 1.94705 -0.00013 0.00000 0.00136 0.00136 1.94841 A5 1.94026 0.00017 0.00000 -0.00143 -0.00143 1.93883 A6 1.87607 -0.00001 0.00000 0.00005 0.00005 1.87612 A7 1.94533 -0.00005 0.00000 -0.00009 -0.00009 1.94524 A8 1.94706 -0.00013 0.00000 0.00136 0.00136 1.94841 A9 1.94026 0.00017 0.00000 -0.00143 -0.00143 1.93883 A10 1.88441 -0.00038 0.00000 0.00256 0.00256 1.88697 A11 1.86710 0.00042 0.00000 -0.00250 -0.00250 1.86460 A12 1.87608 -0.00001 0.00000 0.00005 0.00005 1.87613 D1 -1.26537 0.00123 0.00000 0.00000 0.00000 -1.26537 D2 0.84260 0.00061 0.00000 0.00415 0.00416 0.84676 D3 2.93647 0.00062 0.00000 0.00417 0.00417 2.94064 D4 0.84260 0.00061 0.00000 0.00415 0.00416 0.84676 D5 2.95057 -0.00001 0.00000 0.00831 0.00831 2.95888 D6 -1.23874 0.00000 0.00000 0.00832 0.00832 -1.23042 D7 2.93647 0.00062 0.00000 0.00417 0.00417 2.94063 D8 -1.23875 0.00000 0.00000 0.00832 0.00832 -1.23043 D9 0.85512 0.00002 0.00000 0.00833 0.00833 0.86345 Item Value Threshold Converged? Maximum Force 0.000128 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.006298 0.001800 NO RMS Displacement 0.002787 0.001200 NO Predicted change in Energy=-2.730104D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.673377 -0.596013 1.709195 2 6 0 0.004645 0.003477 1.097043 3 6 0 1.425280 -0.003479 1.664919 4 1 0 1.494497 0.596016 2.575768 5 1 0 -0.399356 1.016228 1.035284 6 1 0 -0.018504 -0.421468 0.090265 7 1 0 1.760534 -1.016228 1.898667 8 1 0 2.136042 0.421470 0.951510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092626 0.000000 3 C 2.181151 1.529947 0.000000 4 H 2.621366 2.181145 1.092626 0.000000 5 H 1.768774 1.092106 2.183011 2.477166 0.000000 6 H 1.755067 1.093031 2.176870 3.082560 1.762124 7 H 2.477177 2.183014 1.092106 1.768777 3.088921 8 H 3.082562 2.176867 1.093030 1.755067 2.605571 6 7 8 6 H 0.000000 7 H 2.605578 0.000000 8 H 2.468675 1.762126 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7569958 19.9497514 19.9076606 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1913361785 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000287 0.000802 0.000719 Rot= 1.000000 -0.000067 0.000000 0.000167 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8579681277 A.U. after 6 cycles NFock= 6 Conv=0.34D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000407297 0.001516790 0.001034035 2 6 0.000403705 -0.002310599 -0.001034790 3 6 0.000420862 0.002310593 -0.001027997 4 1 -0.000417596 -0.001516731 0.001029771 5 1 -0.000000208 -0.000000310 -0.000000701 6 1 -0.000000686 0.000000998 -0.000000144 7 1 0.000000655 0.000000315 -0.000000394 8 1 0.000000566 -0.000001057 0.000000222 ------------------------------------------------------------------- Cartesian Forces: Max 0.002310599 RMS 0.000917797 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001485647 RMS 0.000437863 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 576 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.73D-06 DEPred=-2.73D-06 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 1.95D-02 DXNew= 5.0454D-01 5.8446D-02 Trust test= 9.99D-01 RLast= 1.95D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01382 0.05302 0.05371 0.05416 0.15970 Eigenvalues --- 0.16000 0.16000 0.16000 0.16125 0.16734 Eigenvalues --- 0.28292 0.34629 0.34636 0.34636 0.34636 Eigenvalues --- 0.34643 0.355831000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.38240725D-02 Quartic linear search produced a step of 0.00040. Iteration 1 RMS(Cart)= 0.00000953 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06476 -0.00000 0.00000 -0.00000 -0.00000 2.06476 R2 2.89118 0.00000 -0.00000 0.00000 0.00000 2.89118 R3 2.06378 -0.00000 0.00000 -0.00000 -0.00000 2.06378 R4 2.06553 -0.00000 -0.00000 -0.00000 -0.00000 2.06553 R5 2.06476 -0.00000 0.00000 -0.00000 -0.00000 2.06476 R6 2.06378 -0.00000 0.00000 -0.00000 -0.00000 2.06378 R7 2.06553 -0.00000 -0.00000 -0.00000 -0.00000 2.06553 A1 1.94524 -0.00000 -0.00000 0.00002 0.00002 1.94526 A2 1.88696 -0.00049 0.00000 -0.00000 -0.00000 1.88696 A3 1.86460 0.00050 -0.00000 -0.00000 -0.00000 1.86460 A4 1.94841 -0.00027 0.00000 0.00000 0.00000 1.94841 A5 1.93883 0.00027 -0.00000 0.00000 0.00000 1.93883 A6 1.87612 0.00000 0.00000 -0.00001 -0.00001 1.87611 A7 1.94524 -0.00000 -0.00000 0.00002 0.00002 1.94525 A8 1.94841 -0.00027 0.00000 0.00000 0.00000 1.94841 A9 1.93883 0.00027 -0.00000 0.00000 0.00000 1.93883 A10 1.88697 -0.00049 0.00000 -0.00000 -0.00000 1.88697 A11 1.86460 0.00050 -0.00000 -0.00000 -0.00000 1.86460 A12 1.87613 0.00000 0.00000 -0.00001 -0.00001 1.87612 D1 -1.26537 0.00149 0.00000 0.00000 0.00000 -1.26537 D2 0.84676 0.00067 0.00000 0.00001 0.00001 0.84677 D3 2.94064 0.00067 0.00000 -0.00001 -0.00000 2.94063 D4 0.84676 0.00067 0.00000 0.00001 0.00001 0.84677 D5 2.95888 -0.00014 0.00000 0.00002 0.00002 2.95891 D6 -1.23042 -0.00014 0.00000 0.00000 0.00001 -1.23042 D7 2.94063 0.00067 0.00000 -0.00001 -0.00000 2.94063 D8 -1.23043 -0.00014 0.00000 0.00000 0.00001 -1.23042 D9 0.86345 -0.00014 0.00000 -0.00001 -0.00001 0.86344 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000027 0.001800 YES RMS Displacement 0.000009 0.001200 YES Predicted change in Energy=-4.527720D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0926 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5299 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0921 -DE/DX = 0.0 ! ! R4 R(2,6) 1.093 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0926 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0921 -DE/DX = 0.0 ! ! R7 R(3,8) 1.093 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.4543 -DE/DX = 0.0 ! ! A2 A(1,2,5) 108.1151 -DE/DX = -0.0005 ! ! A3 A(1,2,6) 106.8337 -DE/DX = 0.0005 ! ! A4 A(3,2,5) 111.6357 -DE/DX = -0.0003 ! ! A5 A(3,2,6) 111.0868 -DE/DX = 0.0003 ! ! A6 A(5,2,6) 107.494 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.4539 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.6359 -DE/DX = -0.0003 ! ! A9 A(2,3,8) 111.0866 -DE/DX = 0.0003 ! ! A10 A(4,3,7) 108.1154 -DE/DX = -0.0005 ! ! A11 A(4,3,8) 106.8337 -DE/DX = 0.0005 ! ! A12 A(7,3,8) 107.4942 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -72.5002 -DE/DX = 0.0015 ! ! D2 D(1,2,3,7) 48.5158 -DE/DX = 0.0007 ! ! D3 D(1,2,3,8) 168.4861 -DE/DX = 0.0007 ! ! D4 D(5,2,3,4) 48.5156 -DE/DX = 0.0007 ! ! D5 D(5,2,3,7) 169.5316 -DE/DX = -0.0001 ! ! D6 D(5,2,3,8) -70.498 -DE/DX = -0.0001 ! ! D7 D(6,2,3,4) 168.4857 -DE/DX = 0.0007 ! ! D8 D(6,2,3,7) -70.4983 -DE/DX = -0.0001 ! ! D9 D(6,2,3,8) 49.4721 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00074599 RMS(Int)= 0.00126596 Iteration 2 RMS(Cart)= 0.00000138 RMS(Int)= 0.00126596 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126596 Iteration 1 RMS(Cart)= 0.00043898 RMS(Int)= 0.00074529 Iteration 2 RMS(Cart)= 0.00025843 RMS(Int)= 0.00083062 Iteration 3 RMS(Cart)= 0.00015216 RMS(Int)= 0.00094601 Iteration 4 RMS(Cart)= 0.00008959 RMS(Int)= 0.00102922 Iteration 5 RMS(Cart)= 0.00005275 RMS(Int)= 0.00108222 Iteration 6 RMS(Cart)= 0.00003106 RMS(Int)= 0.00111460 Iteration 7 RMS(Cart)= 0.00001829 RMS(Int)= 0.00113404 Iteration 8 RMS(Cart)= 0.00001077 RMS(Int)= 0.00114561 Iteration 9 RMS(Cart)= 0.00000634 RMS(Int)= 0.00115247 Iteration 10 RMS(Cart)= 0.00000374 RMS(Int)= 0.00115651 Iteration 11 RMS(Cart)= 0.00000220 RMS(Int)= 0.00115890 Iteration 12 RMS(Cart)= 0.00000130 RMS(Int)= 0.00116031 Iteration 13 RMS(Cart)= 0.00000076 RMS(Int)= 0.00116114 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.673312 -0.593909 1.711101 2 6 0 0.004963 0.002508 1.096233 3 6 0 1.425608 -0.002510 1.664113 4 1 0 1.493136 0.593912 2.577105 5 1 0 -0.398934 1.015333 1.035029 6 1 0 -0.019310 -0.422300 0.089424 7 1 0 1.760405 -1.015333 1.898191 8 1 0 2.137205 0.422301 0.951456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092627 0.000000 3 C 2.181152 1.529949 0.000000 4 H 2.618087 2.181146 1.092626 0.000000 5 H 1.766923 1.092105 2.181904 2.476999 0.000000 6 H 1.756988 1.093031 2.177994 3.083624 1.762121 7 H 2.477010 2.181906 1.092105 1.766925 3.087297 8 H 3.083626 2.177991 1.093030 1.756988 2.605892 6 7 8 6 H 0.000000 7 H 2.605900 0.000000 8 H 2.471236 1.762123 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7562429 19.9438846 19.9133839 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1912373583 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000339 -0.000902 -0.000848 Rot= 1.000000 0.000075 0.000000 -0.000188 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8579963751 A.U. after 6 cycles NFock= 6 Conv=0.29D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000303391 0.001246511 0.000855606 2 6 0.000328406 -0.001705716 -0.000811459 3 6 0.000321460 0.001705714 -0.000814310 4 1 -0.000369866 -0.001246452 0.000828872 5 1 -0.000005208 0.000080732 -0.000168751 6 1 -0.000003873 -0.000115407 0.000131176 7 1 0.000120123 -0.000080728 -0.000118687 8 1 -0.000087652 0.000115347 0.000097553 ------------------------------------------------------------------- Cartesian Forces: Max 0.001705716 RMS 0.000714089 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001176584 RMS 0.000353053 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 577 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01383 0.05319 0.05371 0.05400 0.15973 Eigenvalues --- 0.16000 0.16000 0.16000 0.16124 0.16734 Eigenvalues --- 0.28292 0.34629 0.34636 0.34636 0.34636 Eigenvalues --- 0.34643 0.355831000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.42927067D-06 EMin= 1.38274965D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00277948 RMS(Int)= 0.00000621 Iteration 2 RMS(Cart)= 0.00000603 RMS(Int)= 0.00000134 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000134 Iteration 1 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000074 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06477 -0.00001 0.00000 0.00001 0.00001 2.06478 R2 2.89118 -0.00002 0.00000 -0.00018 -0.00018 2.89101 R3 2.06378 0.00009 0.00000 0.00005 0.00005 2.06383 R4 2.06553 -0.00008 0.00000 -0.00001 -0.00001 2.06551 R5 2.06476 -0.00001 0.00000 0.00001 0.00001 2.06478 R6 2.06378 0.00009 0.00000 0.00005 0.00005 2.06383 R7 2.06553 -0.00008 0.00000 -0.00001 -0.00001 2.06551 A1 1.94524 -0.00005 0.00000 -0.00009 -0.00009 1.94515 A2 1.88408 -0.00037 0.00000 0.00255 0.00255 1.88663 A3 1.86755 0.00040 0.00000 -0.00249 -0.00249 1.86506 A4 1.94685 -0.00012 0.00000 0.00136 0.00136 1.94821 A5 1.94040 0.00016 0.00000 -0.00142 -0.00143 1.93897 A6 1.87612 -0.00001 0.00000 0.00005 0.00005 1.87617 A7 1.94524 -0.00005 0.00000 -0.00009 -0.00009 1.94515 A8 1.94686 -0.00012 0.00000 0.00136 0.00136 1.94821 A9 1.94039 0.00016 0.00000 -0.00142 -0.00142 1.93897 A10 1.88408 -0.00037 0.00000 0.00255 0.00255 1.88664 A11 1.86755 0.00040 0.00000 -0.00249 -0.00249 1.86506 A12 1.87612 -0.00001 0.00000 0.00005 0.00005 1.87618 D1 -1.25664 0.00118 0.00000 0.00000 0.00000 -1.25664 D2 0.85071 0.00059 0.00000 0.00414 0.00415 0.85485 D3 2.94460 0.00060 0.00000 0.00416 0.00416 2.94875 D4 0.85071 0.00059 0.00000 0.00414 0.00415 0.85485 D5 2.95806 -0.00001 0.00000 0.00829 0.00829 2.96635 D6 -1.23124 0.00001 0.00000 0.00830 0.00830 -1.22294 D7 2.94459 0.00060 0.00000 0.00416 0.00416 2.94875 D8 -1.23125 0.00001 0.00000 0.00830 0.00830 -1.22295 D9 0.86264 0.00002 0.00000 0.00831 0.00831 0.87095 Item Value Threshold Converged? Maximum Force 0.000128 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.006290 0.001800 NO RMS Displacement 0.002779 0.001200 NO Predicted change in Energy=-2.721946D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.674091 -0.592618 1.711616 2 6 0 0.004738 0.003370 1.096931 3 6 0 1.425289 -0.003372 1.664774 4 1 0 1.493346 0.592621 2.578014 5 1 0 -0.397813 1.016506 1.031700 6 1 0 -0.019118 -0.425075 0.091663 7 1 0 1.761887 -1.016506 1.895007 8 1 0 2.135523 0.425076 0.952946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092633 0.000000 3 C 2.181009 1.529855 0.000000 4 H 2.617865 2.181004 1.092632 0.000000 5 H 1.768586 1.092130 2.182804 2.479364 0.000000 6 H 1.755365 1.093023 2.176884 3.083049 1.762168 7 H 2.479375 2.182807 1.092130 1.768588 3.089133 8 H 3.083052 2.176881 1.093022 1.755365 2.602649 6 7 8 6 H 0.000000 7 H 2.602656 0.000000 8 H 2.471243 1.762170 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7525133 19.9511928 19.9106965 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1924110866 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000285 0.000803 0.000714 Rot= 1.000000 -0.000067 0.000000 0.000168 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8579990934 A.U. after 6 cycles NFock= 6 Conv=0.34D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000390543 0.001467290 0.000991103 2 6 0.000387125 -0.002235035 -0.000991800 3 6 0.000403240 0.002235029 -0.000985427 4 1 -0.000400137 -0.001467227 0.000987115 5 1 -0.000000199 -0.000000309 -0.000000689 6 1 -0.000000673 0.000000968 -0.000000131 7 1 0.000000639 0.000000314 -0.000000388 8 1 0.000000548 -0.000001031 0.000000218 ------------------------------------------------------------------- Cartesian Forces: Max 0.002235035 RMS 0.000885837 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001432571 RMS 0.000422231 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 577 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.72D-06 DEPred=-2.72D-06 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 1.94D-02 DXNew= 5.0454D-01 5.8309D-02 Trust test= 9.99D-01 RLast= 1.94D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01385 0.05305 0.05371 0.05415 0.15971 Eigenvalues --- 0.16000 0.16000 0.16000 0.16124 0.16734 Eigenvalues --- 0.28292 0.34629 0.34636 0.34636 0.34636 Eigenvalues --- 0.34643 0.355821000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.38462999D-02 Quartic linear search produced a step of 0.00042. Iteration 1 RMS(Cart)= 0.00000927 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06478 -0.00000 0.00000 -0.00000 -0.00000 2.06478 R2 2.89101 0.00000 -0.00000 0.00000 0.00000 2.89101 R3 2.06383 -0.00000 0.00000 -0.00000 -0.00000 2.06383 R4 2.06551 -0.00000 -0.00000 -0.00000 -0.00000 2.06551 R5 2.06478 -0.00000 0.00000 -0.00000 -0.00000 2.06478 R6 2.06383 -0.00000 0.00000 -0.00000 -0.00000 2.06383 R7 2.06551 -0.00000 -0.00000 -0.00000 -0.00000 2.06551 A1 1.94515 -0.00000 -0.00000 0.00002 0.00002 1.94517 A2 1.88663 -0.00047 0.00000 -0.00000 -0.00000 1.88663 A3 1.86506 0.00049 -0.00000 -0.00000 -0.00000 1.86506 A4 1.94821 -0.00026 0.00000 0.00000 0.00000 1.94821 A5 1.93897 0.00026 -0.00000 0.00000 0.00000 1.93897 A6 1.87617 0.00000 0.00000 -0.00001 -0.00001 1.87616 A7 1.94515 -0.00000 -0.00000 0.00002 0.00002 1.94516 A8 1.94821 -0.00026 0.00000 0.00000 0.00000 1.94821 A9 1.93897 0.00026 -0.00000 0.00000 0.00000 1.93897 A10 1.88664 -0.00047 0.00000 -0.00000 -0.00000 1.88663 A11 1.86506 0.00049 -0.00000 -0.00000 -0.00000 1.86506 A12 1.87618 0.00000 0.00000 -0.00001 -0.00001 1.87616 D1 -1.25664 0.00143 0.00000 0.00000 0.00000 -1.25664 D2 0.85485 0.00065 0.00000 0.00001 0.00001 0.85487 D3 2.94875 0.00065 0.00000 -0.00001 -0.00000 2.94875 D4 0.85485 0.00065 0.00000 0.00001 0.00001 0.85486 D5 2.96635 -0.00014 0.00000 0.00002 0.00002 2.96637 D6 -1.22294 -0.00014 0.00000 0.00000 0.00001 -1.22293 D7 2.94875 0.00065 0.00000 -0.00001 -0.00000 2.94874 D8 -1.22295 -0.00014 0.00000 0.00000 0.00001 -1.22294 D9 0.87095 -0.00013 0.00000 -0.00001 -0.00001 0.87094 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000026 0.001800 YES RMS Displacement 0.000009 0.001200 YES Predicted change in Energy=-4.369062D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0926 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5299 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0921 -DE/DX = 0.0 ! ! R4 R(2,6) 1.093 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0926 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0921 -DE/DX = 0.0 ! ! R7 R(3,8) 1.093 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.4491 -DE/DX = 0.0 ! ! A2 A(1,2,5) 108.096 -DE/DX = -0.0005 ! ! A3 A(1,2,6) 106.8601 -DE/DX = 0.0005 ! ! A4 A(3,2,5) 111.6241 -DE/DX = -0.0003 ! ! A5 A(3,2,6) 111.0949 -DE/DX = 0.0003 ! ! A6 A(5,2,6) 107.4967 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.4486 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.6243 -DE/DX = -0.0003 ! ! A9 A(2,3,8) 111.0946 -DE/DX = 0.0003 ! ! A10 A(4,3,7) 108.0963 -DE/DX = -0.0005 ! ! A11 A(4,3,8) 106.8601 -DE/DX = 0.0005 ! ! A12 A(7,3,8) 107.497 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -72.0002 -DE/DX = 0.0014 ! ! D2 D(1,2,3,7) 48.9795 -DE/DX = 0.0006 ! ! D3 D(1,2,3,8) 168.951 -DE/DX = 0.0007 ! ! D4 D(5,2,3,4) 48.9794 -DE/DX = 0.0006 ! ! D5 D(5,2,3,7) 169.9591 -DE/DX = -0.0001 ! ! D6 D(5,2,3,8) -70.0694 -DE/DX = -0.0001 ! ! D7 D(6,2,3,4) 168.9506 -DE/DX = 0.0007 ! ! D8 D(6,2,3,7) -70.0696 -DE/DX = -0.0001 ! ! D9 D(6,2,3,8) 49.9018 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00074523 RMS(Int)= 0.00126599 Iteration 2 RMS(Cart)= 0.00000138 RMS(Int)= 0.00126599 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126599 Iteration 1 RMS(Cart)= 0.00043855 RMS(Int)= 0.00074533 Iteration 2 RMS(Cart)= 0.00025819 RMS(Int)= 0.00083066 Iteration 3 RMS(Cart)= 0.00015202 RMS(Int)= 0.00094606 Iteration 4 RMS(Cart)= 0.00008951 RMS(Int)= 0.00102928 Iteration 5 RMS(Cart)= 0.00005271 RMS(Int)= 0.00108229 Iteration 6 RMS(Cart)= 0.00003104 RMS(Int)= 0.00111469 Iteration 7 RMS(Cart)= 0.00001828 RMS(Int)= 0.00113413 Iteration 8 RMS(Cart)= 0.00001076 RMS(Int)= 0.00114570 Iteration 9 RMS(Cart)= 0.00000634 RMS(Int)= 0.00115256 Iteration 10 RMS(Cart)= 0.00000373 RMS(Int)= 0.00115661 Iteration 11 RMS(Cart)= 0.00000220 RMS(Int)= 0.00115900 Iteration 12 RMS(Cart)= 0.00000129 RMS(Int)= 0.00116041 Iteration 13 RMS(Cart)= 0.00000076 RMS(Int)= 0.00116124 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.674024 -0.590507 1.713511 2 6 0 0.005054 0.002397 1.096127 3 6 0 1.425615 -0.002399 1.663973 4 1 0 1.491991 0.590510 2.579341 5 1 0 -0.397396 1.015609 1.031445 6 1 0 -0.019919 -0.425910 0.090827 7 1 0 1.761761 -1.015609 1.894535 8 1 0 2.136679 0.425911 0.952893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092633 0.000000 3 C 2.181011 1.529857 0.000000 4 H 2.614591 2.181005 1.092633 0.000000 5 H 1.766733 1.092130 2.181696 2.479209 0.000000 6 H 1.757285 1.093022 2.178007 3.084102 1.762165 7 H 2.479220 2.181699 1.092129 1.766735 3.087511 8 H 3.084104 2.178005 1.093022 1.757285 2.602970 6 7 8 6 H 0.000000 7 H 2.602977 0.000000 8 H 2.473797 1.762167 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7517977 19.9453406 19.9164054 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1923148331 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000337 -0.000905 -0.000843 Rot= 1.000000 0.000076 0.000000 -0.000189 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8580262156 A.U. after 6 cycles NFock= 6 Conv=0.29D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000287206 0.001195986 0.000813843 2 6 0.000312003 -0.001628515 -0.000770035 3 6 0.000304790 0.001628515 -0.000772995 4 1 -0.000352800 -0.001195925 0.000787458 5 1 -0.000005310 0.000080180 -0.000169001 6 1 -0.000004041 -0.000114800 0.000131571 7 1 0.000120368 -0.000080176 -0.000118793 8 1 -0.000087803 0.000114735 0.000097951 ------------------------------------------------------------------- Cartesian Forces: Max 0.001628515 RMS 0.000682088 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001123468 RMS 0.000337694 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 578 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01385 0.05322 0.05371 0.05398 0.15974 Eigenvalues --- 0.16000 0.16000 0.16000 0.16123 0.16734 Eigenvalues --- 0.28292 0.34629 0.34636 0.34636 0.34636 Eigenvalues --- 0.34643 0.355821000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.41410176D-06 EMin= 1.38497225D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00277226 RMS(Int)= 0.00000617 Iteration 2 RMS(Cart)= 0.00000600 RMS(Int)= 0.00000134 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000134 Iteration 1 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000074 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06478 -0.00001 0.00000 0.00001 0.00001 2.06479 R2 2.89101 -0.00002 0.00000 -0.00017 -0.00017 2.89084 R3 2.06383 0.00009 0.00000 0.00005 0.00005 2.06387 R4 2.06551 -0.00008 0.00000 -0.00002 -0.00002 2.06550 R5 2.06478 -0.00001 0.00000 0.00001 0.00001 2.06479 R6 2.06383 0.00009 0.00000 0.00005 0.00005 2.06387 R7 2.06551 -0.00008 0.00000 -0.00002 -0.00002 2.06550 A1 1.94515 -0.00005 0.00000 -0.00009 -0.00009 1.94506 A2 1.88374 -0.00035 0.00000 0.00255 0.00254 1.88629 A3 1.86801 0.00038 0.00000 -0.00249 -0.00249 1.86552 A4 1.94665 -0.00011 0.00000 0.00136 0.00136 1.94800 A5 1.94054 0.00015 0.00000 -0.00142 -0.00142 1.93912 A6 1.87617 -0.00001 0.00000 0.00005 0.00005 1.87622 A7 1.94514 -0.00005 0.00000 -0.00009 -0.00009 1.94506 A8 1.94665 -0.00011 0.00000 0.00136 0.00136 1.94801 A9 1.94053 0.00015 0.00000 -0.00142 -0.00142 1.93911 A10 1.88375 -0.00035 0.00000 0.00255 0.00254 1.88629 A11 1.86801 0.00038 0.00000 -0.00249 -0.00249 1.86552 A12 1.87617 -0.00001 0.00000 0.00005 0.00005 1.87622 D1 -1.24792 0.00112 0.00000 0.00000 0.00000 -1.24791 D2 0.85880 0.00056 0.00000 0.00413 0.00414 0.86294 D3 2.95271 0.00057 0.00000 0.00415 0.00415 2.95686 D4 0.85880 0.00056 0.00000 0.00413 0.00414 0.86294 D5 2.96552 0.00000 0.00000 0.00827 0.00827 2.97379 D6 -1.22376 0.00001 0.00000 0.00828 0.00828 -1.21548 D7 2.95270 0.00057 0.00000 0.00415 0.00415 2.95685 D8 -1.22376 0.00001 0.00000 0.00828 0.00828 -1.21548 D9 0.87014 0.00002 0.00000 0.00830 0.00829 0.87843 Item Value Threshold Converged? Maximum Force 0.000128 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.006283 0.001800 NO RMS Displacement 0.002772 0.001200 NO Predicted change in Energy=-2.714095D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.674800 -0.589214 1.714020 2 6 0 0.004830 0.003260 1.096819 3 6 0 1.425300 -0.003262 1.664629 4 1 0 1.492203 0.589217 2.580245 5 1 0 -0.396277 1.016766 1.028120 6 1 0 -0.019739 -0.428669 0.093069 7 1 0 1.763241 -1.016767 1.891355 8 1 0 2.135003 0.428670 0.954394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092639 0.000000 3 C 2.180872 1.529767 0.000000 4 H 2.614373 2.180866 1.092638 0.000000 5 H 1.768391 1.092154 2.182600 2.481581 0.000000 6 H 1.755665 1.093014 2.176904 3.083521 1.762210 7 H 2.481591 2.182602 1.092154 1.768393 3.089328 8 H 3.083524 2.176901 1.093014 1.755665 2.599745 6 7 8 6 H 0.000000 7 H 2.599752 0.000000 8 H 2.473828 1.762212 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7481983 19.9525404 19.9136567 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1934450993 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000283 0.000803 0.000708 Rot= 1.000000 -0.000067 0.000000 0.000168 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8580289262 A.U. after 6 cycles NFock= 6 Conv=0.34D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000373738 0.001416616 0.000948058 2 6 0.000370493 -0.002157694 -0.000948700 3 6 0.000385580 0.002157689 -0.000942740 4 1 -0.000382637 -0.001416550 0.000944345 5 1 -0.000000191 -0.000000309 -0.000000677 6 1 -0.000000660 0.000000938 -0.000000118 7 1 0.000000624 0.000000314 -0.000000382 8 1 0.000000529 -0.000001005 0.000000214 ------------------------------------------------------------------- Cartesian Forces: Max 0.002157694 RMS 0.000853329 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001378716 RMS 0.000406369 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 578 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.71D-06 DEPred=-2.71D-06 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 1.94D-02 DXNew= 5.0454D-01 5.8178D-02 Trust test= 9.99D-01 RLast= 1.94D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01387 0.05307 0.05372 0.05413 0.15972 Eigenvalues --- 0.16000 0.16000 0.16000 0.16123 0.16734 Eigenvalues --- 0.28293 0.34629 0.34636 0.34636 0.34636 Eigenvalues --- 0.34643 0.355821000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.38677200D-02 Quartic linear search produced a step of 0.00043. Iteration 1 RMS(Cart)= 0.00000899 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06479 -0.00000 0.00000 -0.00000 -0.00000 2.06479 R2 2.89084 0.00000 -0.00000 0.00000 0.00000 2.89085 R3 2.06387 -0.00000 0.00000 -0.00000 -0.00000 2.06387 R4 2.06550 -0.00000 -0.00000 -0.00000 -0.00000 2.06550 R5 2.06479 -0.00000 0.00000 -0.00000 -0.00000 2.06479 R6 2.06387 -0.00000 0.00000 -0.00000 -0.00000 2.06387 R7 2.06550 -0.00000 -0.00000 -0.00000 -0.00000 2.06550 A1 1.94506 -0.00000 -0.00000 0.00001 0.00001 1.94508 A2 1.88629 -0.00046 0.00000 -0.00000 -0.00000 1.88629 A3 1.86552 0.00047 -0.00000 -0.00000 -0.00000 1.86552 A4 1.94800 -0.00025 0.00000 0.00000 0.00000 1.94800 A5 1.93912 0.00025 -0.00000 0.00000 0.00000 1.93912 A6 1.87622 0.00000 0.00000 -0.00001 -0.00001 1.87621 A7 1.94506 -0.00000 -0.00000 0.00001 0.00001 1.94507 A8 1.94801 -0.00025 0.00000 0.00000 0.00000 1.94801 A9 1.93911 0.00025 -0.00000 0.00000 0.00000 1.93911 A10 1.88629 -0.00046 0.00000 -0.00000 -0.00000 1.88629 A11 1.86552 0.00047 -0.00000 -0.00000 -0.00000 1.86552 A12 1.87622 0.00000 0.00000 -0.00001 -0.00001 1.87621 D1 -1.24791 0.00138 0.00000 0.00000 0.00000 -1.24791 D2 0.86294 0.00062 0.00000 0.00001 0.00001 0.86295 D3 2.95686 0.00063 0.00000 -0.00001 -0.00000 2.95685 D4 0.86294 0.00062 0.00000 0.00001 0.00001 0.86295 D5 2.97379 -0.00013 0.00000 0.00002 0.00002 2.97381 D6 -1.21548 -0.00013 0.00000 0.00000 0.00001 -1.21547 D7 2.95685 0.00063 0.00000 -0.00001 -0.00000 2.95685 D8 -1.21548 -0.00013 0.00000 0.00000 0.00001 -1.21548 D9 0.87843 -0.00013 0.00000 -0.00001 -0.00001 0.87843 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000026 0.001800 YES RMS Displacement 0.000009 0.001200 YES Predicted change in Energy=-4.207864D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0926 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5298 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0922 -DE/DX = 0.0 ! ! R4 R(2,6) 1.093 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0926 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0922 -DE/DX = 0.0 ! ! R7 R(3,8) 1.093 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.4439 -DE/DX = 0.0 ! ! A2 A(1,2,5) 108.0765 -DE/DX = -0.0005 ! ! A3 A(1,2,6) 106.8866 -DE/DX = 0.0005 ! ! A4 A(3,2,5) 111.6124 -DE/DX = -0.0002 ! ! A5 A(3,2,6) 111.1032 -DE/DX = 0.0002 ! ! A6 A(5,2,6) 107.4994 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.4435 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.6126 -DE/DX = -0.0002 ! ! A9 A(2,3,8) 111.103 -DE/DX = 0.0002 ! ! A10 A(4,3,7) 108.0767 -DE/DX = -0.0005 ! ! A11 A(4,3,8) 106.8867 -DE/DX = 0.0005 ! ! A12 A(7,3,8) 107.4996 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -71.5002 -DE/DX = 0.0014 ! ! D2 D(1,2,3,7) 49.4428 -DE/DX = 0.0006 ! ! D3 D(1,2,3,8) 169.4154 -DE/DX = 0.0006 ! ! D4 D(5,2,3,4) 49.4426 -DE/DX = 0.0006 ! ! D5 D(5,2,3,7) 170.3856 -DE/DX = -0.0001 ! ! D6 D(5,2,3,8) -69.6418 -DE/DX = -0.0001 ! ! D7 D(6,2,3,4) 169.415 -DE/DX = 0.0006 ! ! D8 D(6,2,3,7) -69.642 -DE/DX = -0.0001 ! ! D9 D(6,2,3,8) 50.3306 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00074447 RMS(Int)= 0.00126601 Iteration 2 RMS(Cart)= 0.00000139 RMS(Int)= 0.00126601 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126601 Iteration 1 RMS(Cart)= 0.00043812 RMS(Int)= 0.00074537 Iteration 2 RMS(Cart)= 0.00025795 RMS(Int)= 0.00083071 Iteration 3 RMS(Cart)= 0.00015188 RMS(Int)= 0.00094612 Iteration 4 RMS(Cart)= 0.00008944 RMS(Int)= 0.00102935 Iteration 5 RMS(Cart)= 0.00005267 RMS(Int)= 0.00108237 Iteration 6 RMS(Cart)= 0.00003102 RMS(Int)= 0.00111477 Iteration 7 RMS(Cart)= 0.00001826 RMS(Int)= 0.00113421 Iteration 8 RMS(Cart)= 0.00001076 RMS(Int)= 0.00114579 Iteration 9 RMS(Cart)= 0.00000633 RMS(Int)= 0.00115265 Iteration 10 RMS(Cart)= 0.00000373 RMS(Int)= 0.00115670 Iteration 11 RMS(Cart)= 0.00000220 RMS(Int)= 0.00115909 Iteration 12 RMS(Cart)= 0.00000129 RMS(Int)= 0.00116050 Iteration 13 RMS(Cart)= 0.00000076 RMS(Int)= 0.00116133 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.674733 -0.587096 1.715905 2 6 0 0.005144 0.002285 1.096019 3 6 0 1.425624 -0.002287 1.663833 4 1 0 1.490855 0.587099 2.581564 5 1 0 -0.395865 1.015866 1.027866 6 1 0 -0.020535 -0.429507 0.092238 7 1 0 1.763118 -1.015866 1.890887 8 1 0 2.136153 0.429508 0.954340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092639 0.000000 3 C 2.180873 1.529769 0.000000 4 H 2.611104 2.180868 1.092639 0.000000 5 H 1.766536 1.092154 2.181492 2.481436 0.000000 6 H 1.757584 1.093014 2.178027 3.084563 1.762207 7 H 2.481447 2.181494 1.092154 1.766539 3.087709 8 H 3.084565 2.178024 1.093014 1.757584 2.600064 6 7 8 6 H 0.000000 7 H 2.600072 0.000000 8 H 2.476374 1.762209 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7475207 19.9467033 19.9193507 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1933514496 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000335 -0.000908 -0.000838 Rot= 1.000000 0.000076 0.000000 -0.000190 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8580549066 A.U. after 6 cycles NFock= 6 Conv=0.29D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000270978 0.001144296 0.000771975 2 6 0.000295540 -0.001549559 -0.000728503 3 6 0.000288089 0.001549561 -0.000731561 4 1 -0.000335693 -0.001144234 0.000745938 5 1 -0.000005411 0.000079629 -0.000169252 6 1 -0.000004207 -0.000114194 0.000131962 7 1 0.000120612 -0.000079625 -0.000118903 8 1 -0.000087952 0.000114126 0.000098345 ------------------------------------------------------------------- Cartesian Forces: Max 0.001549561 RMS 0.000649571 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001069577 RMS 0.000322139 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 579 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01387 0.05324 0.05371 0.05397 0.15975 Eigenvalues --- 0.16000 0.16000 0.16000 0.16122 0.16735 Eigenvalues --- 0.28293 0.34629 0.34636 0.34636 0.34636 Eigenvalues --- 0.34643 0.355821000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.39955402D-06 EMin= 1.38711402D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00276531 RMS(Int)= 0.00000614 Iteration 2 RMS(Cart)= 0.00000597 RMS(Int)= 0.00000133 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000133 Iteration 1 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000074 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06479 -0.00001 0.00000 0.00001 0.00001 2.06480 R2 2.89085 -0.00002 0.00000 -0.00016 -0.00016 2.89068 R3 2.06387 0.00009 0.00000 0.00005 0.00005 2.06392 R4 2.06550 -0.00008 0.00000 -0.00002 -0.00002 2.06548 R5 2.06479 -0.00001 0.00000 0.00001 0.00001 2.06480 R6 2.06387 0.00009 0.00000 0.00005 0.00005 2.06392 R7 2.06550 -0.00008 0.00000 -0.00002 -0.00002 2.06548 A1 1.94506 -0.00005 0.00000 -0.00009 -0.00009 1.94497 A2 1.88340 -0.00033 0.00000 0.00254 0.00254 1.88594 A3 1.86847 0.00036 0.00000 -0.00248 -0.00248 1.86599 A4 1.94645 -0.00011 0.00000 0.00136 0.00136 1.94780 A5 1.94068 0.00014 0.00000 -0.00141 -0.00142 1.93927 A6 1.87621 -0.00001 0.00000 0.00005 0.00005 1.87626 A7 1.94505 -0.00005 0.00000 -0.00009 -0.00009 1.94497 A8 1.94645 -0.00011 0.00000 0.00136 0.00136 1.94780 A9 1.94068 0.00014 0.00000 -0.00141 -0.00142 1.93926 A10 1.88341 -0.00033 0.00000 0.00254 0.00254 1.88594 A11 1.86847 0.00036 0.00000 -0.00248 -0.00248 1.86599 A12 1.87622 -0.00001 0.00000 0.00005 0.00005 1.87627 D1 -1.23919 0.00107 0.00000 0.00000 0.00000 -1.23919 D2 0.86689 0.00054 0.00000 0.00412 0.00413 0.87101 D3 2.96081 0.00055 0.00000 0.00414 0.00414 2.96495 D4 0.86689 0.00054 0.00000 0.00412 0.00413 0.87101 D5 2.97296 0.00001 0.00000 0.00825 0.00825 2.98121 D6 -1.21630 0.00002 0.00000 0.00826 0.00826 -1.20803 D7 2.96081 0.00055 0.00000 0.00414 0.00414 2.96495 D8 -1.21630 0.00002 0.00000 0.00826 0.00826 -1.20804 D9 0.87762 0.00003 0.00000 0.00828 0.00828 0.88590 Item Value Threshold Converged? Maximum Force 0.000128 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.006276 0.001800 NO RMS Displacement 0.002765 0.001200 NO Predicted change in Energy=-2.706550D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.675506 -0.585802 1.716408 2 6 0 0.004920 0.003148 1.096705 3 6 0 1.425313 -0.003150 1.664485 4 1 0 1.491068 0.585804 2.582461 5 1 0 -0.394748 1.017009 1.024545 6 1 0 -0.020368 -0.432251 0.094484 7 1 0 1.764598 -1.017009 1.887711 8 1 0 2.134484 0.432252 0.955852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092645 0.000000 3 C 2.180738 1.529683 0.000000 4 H 2.610891 2.180732 1.092644 0.000000 5 H 1.768191 1.092178 2.182399 2.483815 0.000000 6 H 1.755967 1.093005 2.176930 3.083976 1.762251 7 H 2.483825 2.182401 1.092178 1.768193 3.089507 8 H 3.083978 2.176927 1.093005 1.755966 2.596858 6 7 8 6 H 0.000000 7 H 2.596865 0.000000 8 H 2.476431 1.762252 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7440530 19.9537940 19.9165396 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1944378314 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000281 0.000804 0.000703 Rot= 1.000000 -0.000067 0.000000 0.000168 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8580576097 A.U. after 6 cycles NFock= 6 Conv=0.34D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000356895 0.001364796 0.000904936 2 6 0.000353821 -0.002078621 -0.000905524 3 6 0.000367896 0.002078617 -0.000899970 4 1 -0.000365112 -0.001364728 0.000901492 5 1 -0.000000183 -0.000000309 -0.000000664 6 1 -0.000000645 0.000000908 -0.000000106 7 1 0.000000609 0.000000314 -0.000000377 8 1 0.000000511 -0.000000977 0.000000211 ------------------------------------------------------------------- Cartesian Forces: Max 0.002078621 RMS 0.000820295 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001324116 RMS 0.000390286 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 579 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.70D-06 DEPred=-2.71D-06 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 1.94D-02 DXNew= 5.0454D-01 5.8052D-02 Trust test= 9.99D-01 RLast= 1.94D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01389 0.05310 0.05372 0.05412 0.15973 Eigenvalues --- 0.16000 0.16000 0.16000 0.16122 0.16735 Eigenvalues --- 0.28294 0.34629 0.34636 0.34636 0.34636 Eigenvalues --- 0.34643 0.355811000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.38883219D-02 Quartic linear search produced a step of 0.00045. Iteration 1 RMS(Cart)= 0.00000872 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06480 -0.00000 0.00000 -0.00000 -0.00000 2.06480 R2 2.89068 0.00000 -0.00000 0.00000 0.00000 2.89069 R3 2.06392 -0.00000 0.00000 -0.00000 -0.00000 2.06392 R4 2.06548 -0.00000 -0.00000 -0.00000 -0.00000 2.06548 R5 2.06480 -0.00000 0.00000 -0.00000 -0.00000 2.06480 R6 2.06392 -0.00000 0.00000 -0.00000 -0.00000 2.06392 R7 2.06548 -0.00000 -0.00000 -0.00000 -0.00000 2.06548 A1 1.94497 -0.00000 -0.00000 0.00001 0.00001 1.94499 A2 1.88594 -0.00044 0.00000 -0.00000 -0.00000 1.88594 A3 1.86599 0.00045 -0.00000 -0.00000 -0.00000 1.86599 A4 1.94780 -0.00024 0.00000 0.00000 0.00000 1.94780 A5 1.93927 0.00024 -0.00000 0.00000 0.00000 1.93927 A6 1.87626 0.00000 0.00000 -0.00001 -0.00001 1.87625 A7 1.94497 -0.00000 -0.00000 0.00001 0.00001 1.94498 A8 1.94780 -0.00024 0.00000 0.00000 0.00000 1.94781 A9 1.93926 0.00024 -0.00000 0.00000 0.00000 1.93926 A10 1.88594 -0.00044 0.00000 -0.00000 -0.00000 1.88594 A11 1.86599 0.00045 -0.00000 -0.00000 -0.00000 1.86599 A12 1.87627 0.00000 0.00000 -0.00001 -0.00001 1.87625 D1 -1.23919 0.00132 0.00000 0.00000 0.00000 -1.23919 D2 0.87101 0.00060 0.00000 0.00001 0.00001 0.87103 D3 2.96495 0.00060 0.00000 -0.00001 -0.00000 2.96495 D4 0.87101 0.00060 0.00000 0.00001 0.00001 0.87102 D5 2.98121 -0.00013 0.00000 0.00002 0.00002 2.98123 D6 -1.20803 -0.00013 0.00000 0.00000 0.00001 -1.20803 D7 2.96495 0.00060 0.00000 -0.00001 -0.00000 2.96494 D8 -1.20804 -0.00013 0.00000 0.00000 0.00001 -1.20803 D9 0.88590 -0.00012 0.00000 -0.00001 -0.00001 0.88589 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000025 0.001800 YES RMS Displacement 0.000009 0.001200 YES Predicted change in Energy=-4.044211D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0926 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5297 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0922 -DE/DX = 0.0 ! ! R4 R(2,6) 1.093 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0926 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0922 -DE/DX = 0.0 ! ! R7 R(3,8) 1.093 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.4388 -DE/DX = 0.0 ! ! A2 A(1,2,5) 108.0564 -DE/DX = -0.0004 ! ! A3 A(1,2,6) 106.9134 -DE/DX = 0.0004 ! ! A4 A(3,2,5) 111.6008 -DE/DX = -0.0002 ! ! A5 A(3,2,6) 111.1118 -DE/DX = 0.0002 ! ! A6 A(5,2,6) 107.5019 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.4384 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.601 -DE/DX = -0.0002 ! ! A9 A(2,3,8) 111.1116 -DE/DX = 0.0002 ! ! A10 A(4,3,7) 108.0566 -DE/DX = -0.0004 ! ! A11 A(4,3,8) 106.9134 -DE/DX = 0.0004 ! ! A12 A(7,3,8) 107.5021 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -71.0002 -DE/DX = 0.0013 ! ! D2 D(1,2,3,7) 49.9055 -DE/DX = 0.0006 ! ! D3 D(1,2,3,8) 169.8793 -DE/DX = 0.0006 ! ! D4 D(5,2,3,4) 49.9053 -DE/DX = 0.0006 ! ! D5 D(5,2,3,7) 170.811 -DE/DX = -0.0001 ! ! D6 D(5,2,3,8) -69.2152 -DE/DX = -0.0001 ! ! D7 D(6,2,3,4) 169.8789 -DE/DX = 0.0006 ! ! D8 D(6,2,3,7) -69.2155 -DE/DX = -0.0001 ! ! D9 D(6,2,3,8) 50.7584 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00074372 RMS(Int)= 0.00126603 Iteration 2 RMS(Cart)= 0.00000139 RMS(Int)= 0.00126603 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126603 Iteration 1 RMS(Cart)= 0.00043769 RMS(Int)= 0.00074541 Iteration 2 RMS(Cart)= 0.00025770 RMS(Int)= 0.00083075 Iteration 3 RMS(Cart)= 0.00015175 RMS(Int)= 0.00094617 Iteration 4 RMS(Cart)= 0.00008936 RMS(Int)= 0.00102941 Iteration 5 RMS(Cart)= 0.00005262 RMS(Int)= 0.00108244 Iteration 6 RMS(Cart)= 0.00003099 RMS(Int)= 0.00111484 Iteration 7 RMS(Cart)= 0.00001825 RMS(Int)= 0.00113430 Iteration 8 RMS(Cart)= 0.00001075 RMS(Int)= 0.00114588 Iteration 9 RMS(Cart)= 0.00000633 RMS(Int)= 0.00115274 Iteration 10 RMS(Cart)= 0.00000373 RMS(Int)= 0.00115679 Iteration 11 RMS(Cart)= 0.00000220 RMS(Int)= 0.00115918 Iteration 12 RMS(Cart)= 0.00000129 RMS(Int)= 0.00116059 Iteration 13 RMS(Cart)= 0.00000076 RMS(Int)= 0.00116142 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.675436 -0.583676 1.718282 2 6 0 0.005233 0.002170 1.095910 3 6 0 1.425634 -0.002172 1.663693 4 1 0 1.489726 0.583679 2.583771 5 1 0 -0.394340 1.016106 1.024292 6 1 0 -0.021159 -0.433092 0.093658 7 1 0 1.764477 -1.016106 1.887246 8 1 0 2.135627 0.433093 0.955799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092645 0.000000 3 C 2.180740 1.529685 0.000000 4 H 2.607627 2.180734 1.092645 0.000000 5 H 1.766335 1.092178 2.181291 2.483681 0.000000 6 H 1.757884 1.093005 2.178053 3.085006 1.762248 7 H 2.483691 2.181293 1.092178 1.766337 3.087890 8 H 3.085008 2.178050 1.093004 1.757884 2.597177 6 7 8 6 H 0.000000 7 H 2.597184 0.000000 8 H 2.478969 1.762250 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7434139 19.9479725 19.9222182 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1943468283 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000333 -0.000911 -0.000833 Rot= 1.000000 0.000076 0.000000 -0.000190 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8580824323 A.U. after 6 cycles NFock= 6 Conv=0.29D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000254719 0.001091469 0.000730035 2 6 0.000279028 -0.001468890 -0.000686899 3 6 0.000271373 0.001468895 -0.000690041 4 1 -0.000318561 -0.001091408 0.000704346 5 1 -0.000005509 0.000079077 -0.000169506 6 1 -0.000004370 -0.000113590 0.000132347 7 1 0.000120857 -0.000079073 -0.000119017 8 1 -0.000088100 0.000113520 0.000098734 ------------------------------------------------------------------- Cartesian Forces: Max 0.001468895 RMS 0.000616561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001014944 RMS 0.000306402 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 580 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01389 0.05327 0.05372 0.05395 0.15976 Eigenvalues --- 0.16000 0.16000 0.16000 0.16121 0.16735 Eigenvalues --- 0.28294 0.34629 0.34636 0.34636 0.34636 Eigenvalues --- 0.34643 0.355811000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.38562675D-06 EMin= 1.38917384D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00275863 RMS(Int)= 0.00000611 Iteration 2 RMS(Cart)= 0.00000594 RMS(Int)= 0.00000133 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000133 Iteration 1 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000074 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06480 -0.00001 0.00000 0.00001 0.00001 2.06481 R2 2.89069 -0.00002 0.00000 -0.00016 -0.00016 2.89053 R3 2.06392 0.00009 0.00000 0.00005 0.00005 2.06396 R4 2.06548 -0.00008 0.00000 -0.00002 -0.00002 2.06546 R5 2.06480 -0.00001 0.00000 0.00001 0.00001 2.06481 R6 2.06392 0.00009 0.00000 0.00005 0.00005 2.06396 R7 2.06548 -0.00008 0.00000 -0.00002 -0.00002 2.06546 A1 1.94497 -0.00005 0.00000 -0.00008 -0.00009 1.94489 A2 1.88305 -0.00031 0.00000 0.00254 0.00253 1.88558 A3 1.86894 0.00034 0.00000 -0.00248 -0.00248 1.86646 A4 1.94624 -0.00010 0.00000 0.00136 0.00136 1.94760 A5 1.94083 0.00014 0.00000 -0.00141 -0.00141 1.93942 A6 1.87626 -0.00001 0.00000 0.00004 0.00005 1.87630 A7 1.94497 -0.00005 0.00000 -0.00008 -0.00009 1.94488 A8 1.94625 -0.00010 0.00000 0.00136 0.00136 1.94760 A9 1.94083 0.00014 0.00000 -0.00141 -0.00141 1.93942 A10 1.88305 -0.00031 0.00000 0.00254 0.00253 1.88559 A11 1.86894 0.00034 0.00000 -0.00248 -0.00248 1.86646 A12 1.87626 -0.00001 0.00000 0.00004 0.00004 1.87631 D1 -1.23046 0.00101 0.00000 0.00000 0.00000 -1.23046 D2 0.87496 0.00051 0.00000 0.00412 0.00412 0.87908 D3 2.96891 0.00052 0.00000 0.00413 0.00413 2.97304 D4 0.87496 0.00051 0.00000 0.00412 0.00412 0.87908 D5 2.98039 0.00001 0.00000 0.00823 0.00823 2.98862 D6 -1.20885 0.00002 0.00000 0.00825 0.00825 -1.20061 D7 2.96890 0.00052 0.00000 0.00413 0.00413 2.97303 D8 -1.20886 0.00002 0.00000 0.00825 0.00825 -1.20061 D9 0.88509 0.00003 0.00000 0.00826 0.00826 0.89335 Item Value Threshold Converged? Maximum Force 0.000128 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.006270 0.001800 NO RMS Displacement 0.002759 0.001200 NO Predicted change in Energy=-2.699311D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.676207 -0.582381 1.718779 2 6 0 0.005009 0.003035 1.096591 3 6 0 1.425327 -0.003036 1.664341 4 1 0 1.489941 0.582383 2.584663 5 1 0 -0.393225 1.017233 1.020975 6 1 0 -0.021005 -0.435821 0.095907 7 1 0 1.765956 -1.017233 1.884074 8 1 0 2.133964 0.435822 0.957322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092650 0.000000 3 C 2.180608 1.529602 0.000000 4 H 2.607418 2.180602 1.092650 0.000000 5 H 1.767986 1.092203 2.182201 2.486067 0.000000 6 H 1.756270 1.092995 2.176962 3.084413 1.762289 7 H 2.486077 2.182203 1.092202 1.767988 3.089669 8 H 3.084415 2.176959 1.092995 1.756269 2.593988 6 7 8 6 H 0.000000 7 H 2.593995 0.000000 8 H 2.479050 1.762291 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7400793 19.9549534 19.9193436 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1953889170 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000279 0.000805 0.000697 Rot= 1.000000 -0.000067 0.000000 0.000168 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8580851284 A.U. after 6 cycles NFock= 6 Conv=0.34D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000340027 0.001311860 0.000861769 2 6 0.000337120 -0.001997861 -0.000862305 3 6 0.000350204 0.001997857 -0.000857149 4 1 -0.000347576 -0.001311792 0.000858592 5 1 -0.000000176 -0.000000309 -0.000000650 6 1 -0.000000630 0.000000878 -0.000000093 7 1 0.000000594 0.000000314 -0.000000372 8 1 0.000000491 -0.000000947 0.000000209 ------------------------------------------------------------------- Cartesian Forces: Max 0.001997861 RMS 0.000786752 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001268803 RMS 0.000373991 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 580 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.70D-06 DEPred=-2.70D-06 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 1.93D-02 DXNew= 5.0454D-01 5.7931D-02 Trust test= 9.99D-01 RLast= 1.93D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01391 0.05313 0.05372 0.05410 0.15974 Eigenvalues --- 0.16000 0.16000 0.16000 0.16121 0.16735 Eigenvalues --- 0.28295 0.34629 0.34636 0.34636 0.34636 Eigenvalues --- 0.34643 0.355801000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.39080957D-02 Quartic linear search produced a step of 0.00046. Iteration 1 RMS(Cart)= 0.00000844 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06481 -0.00000 0.00000 -0.00000 -0.00000 2.06481 R2 2.89053 0.00000 -0.00000 0.00000 0.00000 2.89053 R3 2.06396 -0.00000 0.00000 -0.00000 -0.00000 2.06396 R4 2.06546 -0.00000 -0.00000 -0.00000 -0.00000 2.06546 R5 2.06481 -0.00000 0.00000 -0.00000 -0.00000 2.06481 R6 2.06396 -0.00000 0.00000 -0.00000 -0.00000 2.06396 R7 2.06546 -0.00000 -0.00000 -0.00000 -0.00000 2.06546 A1 1.94489 -0.00000 -0.00000 0.00001 0.00001 1.94490 A2 1.88558 -0.00042 0.00000 -0.00000 -0.00000 1.88558 A3 1.86646 0.00043 -0.00000 -0.00000 -0.00000 1.86646 A4 1.94760 -0.00023 0.00000 0.00000 0.00000 1.94760 A5 1.93942 0.00023 -0.00000 0.00000 0.00000 1.93942 A6 1.87630 0.00000 0.00000 -0.00001 -0.00001 1.87629 A7 1.94488 -0.00000 -0.00000 0.00001 0.00001 1.94489 A8 1.94760 -0.00023 0.00000 0.00000 0.00000 1.94760 A9 1.93942 0.00023 -0.00000 0.00000 0.00000 1.93942 A10 1.88559 -0.00042 0.00000 -0.00000 -0.00000 1.88559 A11 1.86646 0.00043 -0.00000 -0.00000 -0.00000 1.86646 A12 1.87631 0.00000 0.00000 -0.00001 -0.00001 1.87630 D1 -1.23046 0.00127 0.00000 0.00000 0.00000 -1.23046 D2 0.87908 0.00057 0.00000 0.00001 0.00001 0.87909 D3 2.97304 0.00058 0.00000 -0.00001 -0.00000 2.97304 D4 0.87908 0.00057 0.00000 0.00001 0.00001 0.87909 D5 2.98862 -0.00012 0.00000 0.00002 0.00002 2.98864 D6 -1.20061 -0.00012 0.00000 0.00000 0.00001 -1.20060 D7 2.97303 0.00058 0.00000 -0.00001 -0.00000 2.97303 D8 -1.20061 -0.00012 0.00000 0.00000 0.00001 -1.20060 D9 0.89335 -0.00012 0.00000 -0.00001 -0.00001 0.89334 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000024 0.001800 YES RMS Displacement 0.000008 0.001200 YES Predicted change in Energy=-3.878188D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0927 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5296 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0922 -DE/DX = 0.0 ! ! R4 R(2,6) 1.093 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0926 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0922 -DE/DX = 0.0 ! ! R7 R(3,8) 1.093 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.4337 -DE/DX = 0.0 ! ! A2 A(1,2,5) 108.0359 -DE/DX = -0.0004 ! ! A3 A(1,2,6) 106.9404 -DE/DX = 0.0004 ! ! A4 A(3,2,5) 111.5891 -DE/DX = -0.0002 ! ! A5 A(3,2,6) 111.1207 -DE/DX = 0.0002 ! ! A6 A(5,2,6) 107.5043 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.4333 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.5893 -DE/DX = -0.0002 ! ! A9 A(2,3,8) 111.1205 -DE/DX = 0.0002 ! ! A10 A(4,3,7) 108.0362 -DE/DX = -0.0004 ! ! A11 A(4,3,8) 106.9404 -DE/DX = 0.0004 ! ! A12 A(7,3,8) 107.5045 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -70.5002 -DE/DX = 0.0013 ! ! D2 D(1,2,3,7) 50.3677 -DE/DX = 0.0006 ! ! D3 D(1,2,3,8) 170.3427 -DE/DX = 0.0006 ! ! D4 D(5,2,3,4) 50.3675 -DE/DX = 0.0006 ! ! D5 D(5,2,3,7) 171.2354 -DE/DX = -0.0001 ! ! D6 D(5,2,3,8) -68.7896 -DE/DX = -0.0001 ! ! D7 D(6,2,3,4) 170.3423 -DE/DX = 0.0006 ! ! D8 D(6,2,3,7) -68.7898 -DE/DX = -0.0001 ! ! D9 D(6,2,3,8) 51.1852 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00074297 RMS(Int)= 0.00126606 Iteration 2 RMS(Cart)= 0.00000139 RMS(Int)= 0.00126606 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126606 Iteration 1 RMS(Cart)= 0.00043726 RMS(Int)= 0.00074545 Iteration 2 RMS(Cart)= 0.00025746 RMS(Int)= 0.00083079 Iteration 3 RMS(Cart)= 0.00015161 RMS(Int)= 0.00094622 Iteration 4 RMS(Cart)= 0.00008928 RMS(Int)= 0.00102947 Iteration 5 RMS(Cart)= 0.00005258 RMS(Int)= 0.00108251 Iteration 6 RMS(Cart)= 0.00003097 RMS(Int)= 0.00111492 Iteration 7 RMS(Cart)= 0.00001824 RMS(Int)= 0.00113438 Iteration 8 RMS(Cart)= 0.00001074 RMS(Int)= 0.00114596 Iteration 9 RMS(Cart)= 0.00000633 RMS(Int)= 0.00115282 Iteration 10 RMS(Cart)= 0.00000373 RMS(Int)= 0.00115688 Iteration 11 RMS(Cart)= 0.00000219 RMS(Int)= 0.00115927 Iteration 12 RMS(Cart)= 0.00000129 RMS(Int)= 0.00116068 Iteration 13 RMS(Cart)= 0.00000076 RMS(Int)= 0.00116151 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.676136 -0.580248 1.720642 2 6 0 0.005320 0.002054 1.095800 3 6 0 1.425647 -0.002055 1.663553 4 1 0 1.488606 0.580250 2.585964 5 1 0 -0.392822 1.016327 1.020722 6 1 0 -0.021791 -0.436665 0.095086 7 1 0 1.765838 -1.016328 1.883614 8 1 0 2.135100 0.436666 0.957269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092651 0.000000 3 C 2.180610 1.529604 0.000000 4 H 2.604160 2.180605 1.092650 0.000000 5 H 1.766128 1.092202 2.181093 2.485944 0.000000 6 H 1.758186 1.092995 2.178084 3.085432 1.762286 7 H 2.485954 2.181095 1.092202 1.766130 3.088055 8 H 3.085434 2.178082 1.092995 1.758185 2.594306 6 7 8 6 H 0.000000 7 H 2.594313 0.000000 8 H 2.481581 1.762288 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7394792 19.9491481 19.9250064 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1953005963 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000331 -0.000914 -0.000828 Rot= 1.000000 0.000076 0.000000 -0.000191 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8581087780 A.U. after 6 cycles NFock= 6 Conv=0.29D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000238441 0.001037536 0.000688058 2 6 0.000262480 -0.001386555 -0.000645257 3 6 0.000254656 0.001386563 -0.000648468 4 1 -0.000301417 -0.001037477 0.000662716 5 1 -0.000005605 0.000078525 -0.000169761 6 1 -0.000004530 -0.000112988 0.000132728 7 1 0.000121102 -0.000078522 -0.000119135 8 1 -0.000088246 0.000112918 0.000099120 ------------------------------------------------------------------- Cartesian Forces: Max 0.001386563 RMS 0.000583084 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000959601 RMS 0.000290499 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 581 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01391 0.05329 0.05372 0.05394 0.15977 Eigenvalues --- 0.16000 0.16000 0.16000 0.16120 0.16735 Eigenvalues --- 0.28295 0.34629 0.34636 0.34636 0.34636 Eigenvalues --- 0.34643 0.355801000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.37231833D-06 EMin= 1.39115074D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00275221 RMS(Int)= 0.00000608 Iteration 2 RMS(Cart)= 0.00000592 RMS(Int)= 0.00000132 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000132 Iteration 1 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000074 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06481 -0.00001 0.00000 0.00001 0.00001 2.06482 R2 2.89053 -0.00002 0.00000 -0.00015 -0.00015 2.89038 R3 2.06396 0.00009 0.00000 0.00005 0.00005 2.06401 R4 2.06546 -0.00008 0.00000 -0.00002 -0.00002 2.06544 R5 2.06481 -0.00001 0.00000 0.00001 0.00001 2.06482 R6 2.06396 0.00009 0.00000 0.00005 0.00005 2.06401 R7 2.06546 -0.00008 0.00000 -0.00002 -0.00002 2.06544 A1 1.94489 -0.00005 0.00000 -0.00008 -0.00009 1.94480 A2 1.88269 -0.00030 0.00000 0.00253 0.00253 1.88522 A3 1.86941 0.00032 0.00000 -0.00247 -0.00247 1.86694 A4 1.94604 -0.00009 0.00000 0.00136 0.00136 1.94739 A5 1.94099 0.00013 0.00000 -0.00141 -0.00141 1.93958 A6 1.87630 -0.00001 0.00000 0.00004 0.00004 1.87634 A7 1.94488 -0.00005 0.00000 -0.00008 -0.00009 1.94479 A8 1.94604 -0.00009 0.00000 0.00136 0.00136 1.94740 A9 1.94098 0.00013 0.00000 -0.00141 -0.00141 1.93958 A10 1.88269 -0.00030 0.00000 0.00253 0.00253 1.88522 A11 1.86941 0.00032 0.00000 -0.00247 -0.00247 1.86694 A12 1.87630 -0.00001 0.00000 0.00004 0.00004 1.87635 D1 -1.22174 0.00096 0.00000 0.00000 0.00000 -1.22173 D2 0.88303 0.00049 0.00000 0.00411 0.00411 0.88714 D3 2.97700 0.00050 0.00000 0.00412 0.00412 2.98112 D4 0.88303 0.00049 0.00000 0.00411 0.00411 0.88714 D5 2.98780 0.00002 0.00000 0.00821 0.00822 2.99601 D6 -1.20142 0.00003 0.00000 0.00823 0.00823 -1.19319 D7 2.97699 0.00050 0.00000 0.00412 0.00412 2.98111 D8 -1.20143 0.00003 0.00000 0.00823 0.00823 -1.19320 D9 0.89254 0.00004 0.00000 0.00825 0.00824 0.90078 Item Value Threshold Converged? Maximum Force 0.000128 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.006264 0.001800 NO RMS Displacement 0.002752 0.001200 NO Predicted change in Energy=-2.692377D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.676904 -0.578951 1.721135 2 6 0 0.005096 0.002919 1.096475 3 6 0 1.425344 -0.002920 1.664197 4 1 0 1.488823 0.578953 2.586850 5 1 0 -0.391709 1.017440 1.017408 6 1 0 -0.021649 -0.439379 0.097339 7 1 0 1.767317 -1.017440 1.880445 8 1 0 2.133444 0.439380 0.958804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092655 0.000000 3 C 2.180481 1.529524 0.000000 4 H 2.603955 2.180477 1.092655 0.000000 5 H 1.767775 1.092227 2.182006 2.488337 0.000000 6 H 1.756574 1.092985 2.177000 3.084833 1.762326 7 H 2.488347 2.182009 1.092226 1.767777 3.089816 8 H 3.084835 2.176997 1.092985 1.756573 2.591136 6 7 8 6 H 0.000000 7 H 2.591143 0.000000 8 H 2.481687 1.762327 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7362789 19.9560188 19.9220674 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1962980110 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000276 0.000806 0.000692 Rot= 1.000000 -0.000067 0.000000 0.000168 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8581114673 A.U. after 6 cycles NFock= 6 Conv=0.34D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000323145 0.001257838 0.000818592 2 6 0.000320402 -0.001915460 -0.000819079 3 6 0.000332518 0.001915457 -0.000814311 4 1 -0.000330043 -0.001257771 0.000815677 5 1 -0.000000169 -0.000000310 -0.000000636 6 1 -0.000000614 0.000000849 -0.000000081 7 1 0.000000580 0.000000314 -0.000000368 8 1 0.000000472 -0.000000917 0.000000206 ------------------------------------------------------------------- Cartesian Forces: Max 0.001915460 RMS 0.000752720 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001212809 RMS 0.000357496 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 581 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.69D-06 DEPred=-2.69D-06 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 1.93D-02 DXNew= 5.0454D-01 5.7816D-02 Trust test= 9.99D-01 RLast= 1.93D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01393 0.05315 0.05372 0.05408 0.15975 Eigenvalues --- 0.16000 0.16000 0.16000 0.16120 0.16735 Eigenvalues --- 0.28296 0.34630 0.34636 0.34636 0.34636 Eigenvalues --- 0.34643 0.355801000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.39270328D-02 Quartic linear search produced a step of 0.00048. Iteration 1 RMS(Cart)= 0.00000816 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06482 -0.00000 0.00000 -0.00000 -0.00000 2.06482 R2 2.89038 0.00000 -0.00000 0.00000 0.00000 2.89039 R3 2.06401 -0.00000 0.00000 -0.00000 -0.00000 2.06401 R4 2.06544 -0.00000 -0.00000 -0.00000 -0.00000 2.06544 R5 2.06482 -0.00000 0.00000 -0.00000 -0.00000 2.06482 R6 2.06401 -0.00000 0.00000 -0.00000 -0.00000 2.06401 R7 2.06544 -0.00000 -0.00000 -0.00000 -0.00000 2.06544 A1 1.94480 -0.00000 -0.00000 0.00001 0.00001 1.94481 A2 1.88522 -0.00040 0.00000 -0.00000 -0.00000 1.88522 A3 1.86694 0.00041 -0.00000 -0.00000 -0.00000 1.86693 A4 1.94739 -0.00022 0.00000 0.00000 0.00000 1.94740 A5 1.93958 0.00022 -0.00000 0.00000 0.00000 1.93958 A6 1.87634 0.00000 0.00000 -0.00001 -0.00001 1.87633 A7 1.94479 -0.00000 -0.00000 0.00001 0.00001 1.94481 A8 1.94740 -0.00022 0.00000 0.00000 0.00000 1.94740 A9 1.93958 0.00022 -0.00000 0.00000 0.00000 1.93958 A10 1.88522 -0.00040 0.00000 -0.00000 -0.00000 1.88522 A11 1.86694 0.00041 -0.00000 -0.00000 -0.00000 1.86693 A12 1.87635 0.00000 0.00000 -0.00001 -0.00001 1.87633 D1 -1.22173 0.00121 0.00000 0.00000 0.00000 -1.22173 D2 0.88714 0.00055 0.00000 0.00001 0.00001 0.88715 D3 2.98112 0.00055 0.00000 -0.00001 -0.00000 2.98112 D4 0.88714 0.00055 0.00000 0.00001 0.00001 0.88715 D5 2.99601 -0.00012 0.00000 0.00002 0.00002 2.99603 D6 -1.19319 -0.00011 0.00000 0.00000 0.00001 -1.19319 D7 2.98111 0.00055 0.00000 -0.00001 -0.00000 2.98111 D8 -1.19320 -0.00011 0.00000 0.00000 0.00001 -1.19319 D9 0.90078 -0.00011 0.00000 -0.00001 -0.00001 0.90078 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000023 0.001800 YES RMS Displacement 0.000008 0.001200 YES Predicted change in Energy=-3.709884D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0927 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5295 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0922 -DE/DX = 0.0 ! ! R4 R(2,6) 1.093 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0927 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0922 -DE/DX = 0.0 ! ! R7 R(3,8) 1.093 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.4288 -DE/DX = 0.0 ! ! A2 A(1,2,5) 108.015 -DE/DX = -0.0004 ! ! A3 A(1,2,6) 106.9675 -DE/DX = 0.0004 ! ! A4 A(3,2,5) 111.5775 -DE/DX = -0.0002 ! ! A5 A(3,2,6) 111.1298 -DE/DX = 0.0002 ! ! A6 A(5,2,6) 107.5065 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.4284 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.5777 -DE/DX = -0.0002 ! ! A9 A(2,3,8) 111.1296 -DE/DX = 0.0002 ! ! A10 A(4,3,7) 108.0152 -DE/DX = -0.0004 ! ! A11 A(4,3,8) 106.9676 -DE/DX = 0.0004 ! ! A12 A(7,3,8) 107.5067 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -70.0002 -DE/DX = 0.0012 ! ! D2 D(1,2,3,7) 50.8294 -DE/DX = 0.0005 ! ! D3 D(1,2,3,8) 170.8056 -DE/DX = 0.0006 ! ! D4 D(5,2,3,4) 50.8293 -DE/DX = 0.0005 ! ! D5 D(5,2,3,7) 171.6588 -DE/DX = -0.0001 ! ! D6 D(5,2,3,8) -68.365 -DE/DX = -0.0001 ! ! D7 D(6,2,3,4) 170.8053 -DE/DX = 0.0006 ! ! D8 D(6,2,3,7) -68.3652 -DE/DX = -0.0001 ! ! D9 D(6,2,3,8) 51.6111 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00074222 RMS(Int)= 0.00126608 Iteration 2 RMS(Cart)= 0.00000139 RMS(Int)= 0.00126608 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126608 Iteration 1 RMS(Cart)= 0.00043684 RMS(Int)= 0.00074549 Iteration 2 RMS(Cart)= 0.00025722 RMS(Int)= 0.00083083 Iteration 3 RMS(Cart)= 0.00015147 RMS(Int)= 0.00094627 Iteration 4 RMS(Cart)= 0.00008920 RMS(Int)= 0.00102953 Iteration 5 RMS(Cart)= 0.00005253 RMS(Int)= 0.00108257 Iteration 6 RMS(Cart)= 0.00003094 RMS(Int)= 0.00111499 Iteration 7 RMS(Cart)= 0.00001822 RMS(Int)= 0.00113446 Iteration 8 RMS(Cart)= 0.00001073 RMS(Int)= 0.00114604 Iteration 9 RMS(Cart)= 0.00000632 RMS(Int)= 0.00115290 Iteration 10 RMS(Cart)= 0.00000372 RMS(Int)= 0.00115696 Iteration 11 RMS(Cart)= 0.00000219 RMS(Int)= 0.00115935 Iteration 12 RMS(Cart)= 0.00000129 RMS(Int)= 0.00116077 Iteration 13 RMS(Cart)= 0.00000076 RMS(Int)= 0.00116160 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.676833 -0.576811 1.722987 2 6 0 0.005406 0.001935 1.095690 3 6 0 1.425661 -0.001937 1.663414 4 1 0 1.487495 0.576813 2.588142 5 1 0 -0.391311 1.016531 1.017156 6 1 0 -0.022430 -0.440227 0.096523 7 1 0 1.767202 -1.016532 1.879989 8 1 0 2.134573 0.440228 0.958751 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092656 0.000000 3 C 2.180484 1.529527 0.000000 4 H 2.600703 2.180479 1.092656 0.000000 5 H 1.765916 1.092226 2.180898 2.488224 0.000000 6 H 1.758488 1.092985 2.178122 3.085840 1.762323 7 H 2.488234 2.180900 1.092226 1.765917 3.088204 8 H 3.085842 2.178120 1.092984 1.758488 2.591453 6 7 8 6 H 0.000000 7 H 2.591460 0.000000 8 H 2.484210 1.762325 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7357183 19.9502301 19.9277138 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1962124068 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000329 -0.000916 -0.000823 Rot= 1.000000 0.000076 -0.000000 -0.000191 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8581339293 A.U. after 6 cycles NFock= 6 Conv=0.29D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000222157 0.000982528 0.000646077 2 6 0.000245908 -0.001302601 -0.000603609 3 6 0.000237954 0.001302610 -0.000606875 4 1 -0.000284275 -0.000982471 0.000621080 5 1 -0.000005698 0.000077972 -0.000170018 6 1 -0.000004689 -0.000112388 0.000133103 7 1 0.000121347 -0.000077970 -0.000119259 8 1 -0.000088390 0.000112320 0.000099501 ------------------------------------------------------------------- Cartesian Forces: Max 0.001302610 RMS 0.000549165 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000903580 RMS 0.000274449 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 582 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01393 0.05332 0.05372 0.05392 0.15978 Eigenvalues --- 0.16000 0.16000 0.16000 0.16119 0.16735 Eigenvalues --- 0.28296 0.34630 0.34636 0.34636 0.34636 Eigenvalues --- 0.34643 0.355801000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.35962670D-06 EMin= 1.39304385D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00274606 RMS(Int)= 0.00000606 Iteration 2 RMS(Cart)= 0.00000589 RMS(Int)= 0.00000132 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000132 Iteration 1 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000074 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06482 -0.00001 0.00000 0.00001 0.00001 2.06483 R2 2.89039 -0.00002 0.00000 -0.00014 -0.00014 2.89024 R3 2.06401 0.00009 0.00000 0.00005 0.00005 2.06406 R4 2.06544 -0.00008 0.00000 -0.00002 -0.00002 2.06542 R5 2.06482 -0.00001 0.00000 0.00001 0.00001 2.06483 R6 2.06401 0.00009 0.00000 0.00005 0.00005 2.06405 R7 2.06544 -0.00008 0.00000 -0.00002 -0.00002 2.06542 A1 1.94480 -0.00005 0.00000 -0.00008 -0.00008 1.94471 A2 1.88232 -0.00028 0.00000 0.00252 0.00252 1.88485 A3 1.86988 0.00030 0.00000 -0.00247 -0.00247 1.86741 A4 1.94584 -0.00008 0.00000 0.00136 0.00136 1.94719 A5 1.94115 0.00012 0.00000 -0.00140 -0.00140 1.93974 A6 1.87634 -0.00001 0.00000 0.00004 0.00004 1.87638 A7 1.94479 -0.00005 0.00000 -0.00008 -0.00008 1.94471 A8 1.94584 -0.00008 0.00000 0.00136 0.00136 1.94719 A9 1.94114 0.00012 0.00000 -0.00140 -0.00140 1.93974 A10 1.88233 -0.00028 0.00000 0.00252 0.00252 1.88485 A11 1.86988 0.00030 0.00000 -0.00247 -0.00247 1.86741 A12 1.87634 -0.00001 0.00000 0.00004 0.00004 1.87638 D1 -1.21301 0.00090 0.00000 0.00000 0.00000 -1.21301 D2 0.89109 0.00046 0.00000 0.00410 0.00410 0.89519 D3 2.98508 0.00047 0.00000 0.00412 0.00412 2.98919 D4 0.89109 0.00046 0.00000 0.00410 0.00410 0.89519 D5 2.99519 0.00002 0.00000 0.00820 0.00820 3.00339 D6 -1.19401 0.00003 0.00000 0.00821 0.00821 -1.18580 D7 2.98507 0.00047 0.00000 0.00412 0.00412 2.98919 D8 -1.19402 0.00003 0.00000 0.00821 0.00821 -1.18580 D9 0.89997 0.00004 0.00000 0.00823 0.00823 0.90820 Item Value Threshold Converged? Maximum Force 0.000128 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.006258 0.001800 NO RMS Displacement 0.002746 0.001200 NO Predicted change in Energy=-2.685748D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.677598 -0.575512 1.723473 2 6 0 0.005182 0.002801 1.096359 3 6 0 1.425362 -0.002802 1.664053 4 1 0 1.487714 0.575514 2.589022 5 1 0 -0.390200 1.017629 1.013845 6 1 0 -0.022301 -0.442926 0.098779 7 1 0 1.768679 -1.017629 1.876824 8 1 0 2.132923 0.442927 0.960296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092660 0.000000 3 C 2.180359 1.529450 0.000000 4 H 2.600502 2.180355 1.092660 0.000000 5 H 1.767560 1.092251 2.181815 2.490625 0.000000 6 H 1.756879 1.092974 2.177044 3.085235 1.762361 7 H 2.490634 2.181817 1.092251 1.767561 3.089946 8 H 3.085237 2.177041 1.092974 1.756879 2.588301 6 7 8 6 H 0.000000 7 H 2.588308 0.000000 8 H 2.484339 1.762362 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7326537 19.9569899 19.9247095 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1971647837 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000274 0.000807 0.000687 Rot= 1.000000 -0.000067 0.000000 0.000168 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8581366122 A.U. after 6 cycles NFock= 6 Conv=0.33D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000306263 0.001202761 0.000775438 2 6 0.000303680 -0.001831466 -0.000775878 3 6 0.000314854 0.001831463 -0.000771487 4 1 -0.000312528 -0.001202697 0.000772778 5 1 -0.000000163 -0.000000310 -0.000000621 6 1 -0.000000598 0.000000821 -0.000000069 7 1 0.000000566 0.000000313 -0.000000365 8 1 0.000000452 -0.000000885 0.000000205 ------------------------------------------------------------------- Cartesian Forces: Max 0.001831466 RMS 0.000718219 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001156168 RMS 0.000340808 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 582 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.68D-06 DEPred=-2.69D-06 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 1.92D-02 DXNew= 5.0454D-01 5.7707D-02 Trust test= 9.99D-01 RLast= 1.92D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01395 0.05318 0.05373 0.05407 0.15976 Eigenvalues --- 0.16000 0.16000 0.16000 0.16119 0.16735 Eigenvalues --- 0.28296 0.34630 0.34636 0.34636 0.34636 Eigenvalues --- 0.34643 0.355791000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.39451249D-02 Quartic linear search produced a step of 0.00049. Iteration 1 RMS(Cart)= 0.00000788 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06483 -0.00000 0.00000 -0.00000 -0.00000 2.06483 R2 2.89024 0.00000 -0.00000 0.00000 0.00000 2.89025 R3 2.06406 -0.00000 0.00000 -0.00000 -0.00000 2.06405 R4 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R5 2.06483 -0.00000 0.00000 -0.00000 -0.00000 2.06483 R6 2.06405 -0.00000 0.00000 -0.00000 -0.00000 2.06405 R7 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 A1 1.94471 -0.00000 -0.00000 0.00001 0.00001 1.94473 A2 1.88485 -0.00038 0.00000 -0.00000 -0.00000 1.88485 A3 1.86741 0.00039 -0.00000 -0.00000 -0.00000 1.86741 A4 1.94719 -0.00021 0.00000 0.00000 0.00000 1.94719 A5 1.93974 0.00021 -0.00000 0.00000 0.00000 1.93974 A6 1.87638 0.00000 0.00000 -0.00001 -0.00001 1.87637 A7 1.94471 -0.00000 -0.00000 0.00001 0.00001 1.94472 A8 1.94719 -0.00021 0.00000 0.00000 0.00000 1.94720 A9 1.93974 0.00021 -0.00000 0.00000 0.00000 1.93974 A10 1.88485 -0.00038 0.00000 -0.00000 -0.00000 1.88485 A11 1.86741 0.00039 -0.00000 -0.00000 -0.00000 1.86741 A12 1.87638 0.00000 0.00000 -0.00001 -0.00001 1.87637 D1 -1.21301 0.00116 0.00000 0.00000 0.00000 -1.21301 D2 0.89519 0.00052 0.00000 0.00001 0.00001 0.89520 D3 2.98919 0.00052 0.00000 -0.00001 -0.00000 2.98919 D4 0.89519 0.00052 0.00000 0.00001 0.00001 0.89520 D5 3.00339 -0.00011 0.00000 0.00002 0.00002 3.00341 D6 -1.18580 -0.00011 0.00000 0.00000 0.00001 -1.18579 D7 2.98919 0.00052 0.00000 -0.00001 -0.00000 2.98918 D8 -1.18580 -0.00011 0.00000 0.00000 0.00001 -1.18579 D9 0.90820 -0.00011 0.00000 -0.00001 -0.00001 0.90819 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000022 0.001800 YES RMS Displacement 0.000008 0.001200 YES Predicted change in Energy=-3.539387D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0927 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5295 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0923 -DE/DX = 0.0 ! ! R4 R(2,6) 1.093 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0927 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0923 -DE/DX = 0.0 ! ! R7 R(3,8) 1.093 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.4239 -DE/DX = 0.0 ! ! A2 A(1,2,5) 107.9937 -DE/DX = -0.0004 ! ! A3 A(1,2,6) 106.9949 -DE/DX = 0.0004 ! ! A4 A(3,2,5) 111.5659 -DE/DX = -0.0002 ! ! A5 A(3,2,6) 111.1391 -DE/DX = 0.0002 ! ! A6 A(5,2,6) 107.5087 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.4236 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.5661 -DE/DX = -0.0002 ! ! A9 A(2,3,8) 111.1389 -DE/DX = 0.0002 ! ! A10 A(4,3,7) 107.9939 -DE/DX = -0.0004 ! ! A11 A(4,3,8) 106.9949 -DE/DX = 0.0004 ! ! A12 A(7,3,8) 107.5088 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -69.5002 -DE/DX = 0.0012 ! ! D2 D(1,2,3,7) 51.2907 -DE/DX = 0.0005 ! ! D3 D(1,2,3,8) 171.2681 -DE/DX = 0.0005 ! ! D4 D(5,2,3,4) 51.2905 -DE/DX = 0.0005 ! ! D5 D(5,2,3,7) 172.0814 -DE/DX = -0.0001 ! ! D6 D(5,2,3,8) -67.9412 -DE/DX = -0.0001 ! ! D7 D(6,2,3,4) 171.2678 -DE/DX = 0.0005 ! ! D8 D(6,2,3,7) -67.9414 -DE/DX = -0.0001 ! ! D9 D(6,2,3,8) 52.0361 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00074147 RMS(Int)= 0.00126610 Iteration 2 RMS(Cart)= 0.00000140 RMS(Int)= 0.00126610 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126610 Iteration 1 RMS(Cart)= 0.00043641 RMS(Int)= 0.00074553 Iteration 2 RMS(Cart)= 0.00025697 RMS(Int)= 0.00083087 Iteration 3 RMS(Cart)= 0.00015133 RMS(Int)= 0.00094632 Iteration 4 RMS(Cart)= 0.00008912 RMS(Int)= 0.00102959 Iteration 5 RMS(Cart)= 0.00005249 RMS(Int)= 0.00108264 Iteration 6 RMS(Cart)= 0.00003092 RMS(Int)= 0.00111506 Iteration 7 RMS(Cart)= 0.00001821 RMS(Int)= 0.00113453 Iteration 8 RMS(Cart)= 0.00001072 RMS(Int)= 0.00114612 Iteration 9 RMS(Cart)= 0.00000632 RMS(Int)= 0.00115299 Iteration 10 RMS(Cart)= 0.00000372 RMS(Int)= 0.00115704 Iteration 11 RMS(Cart)= 0.00000219 RMS(Int)= 0.00115944 Iteration 12 RMS(Cart)= 0.00000129 RMS(Int)= 0.00116085 Iteration 13 RMS(Cart)= 0.00000076 RMS(Int)= 0.00116168 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.677525 -0.573365 1.725314 2 6 0 0.005490 0.001814 1.095578 3 6 0 1.425677 -0.001816 1.663276 4 1 0 1.486392 0.573367 2.590306 5 1 0 -0.389807 1.016718 1.013594 6 1 0 -0.023077 -0.443777 0.097968 7 1 0 1.768567 -1.016718 1.876371 8 1 0 2.134045 0.443778 0.960244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092661 0.000000 3 C 2.180362 1.529453 0.000000 4 H 2.597257 2.180357 1.092660 0.000000 5 H 1.765698 1.092250 2.180706 2.490523 0.000000 6 H 1.758792 1.092974 2.178166 3.086232 1.762358 7 H 2.490532 2.180708 1.092250 1.765700 3.088337 8 H 3.086233 2.178163 1.092974 1.758792 2.588617 6 7 8 6 H 0.000000 7 H 2.588623 0.000000 8 H 2.486855 1.762360 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7321330 19.9512184 19.9303390 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1970819275 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000327 -0.000919 -0.000818 Rot= 1.000000 0.000077 -0.000000 -0.000192 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8581578727 A.U. after 6 cycles NFock= 6 Conv=0.29D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000205878 0.000926474 0.000604124 2 6 0.000229323 -0.001217072 -0.000561990 3 6 0.000221280 0.001217084 -0.000565294 4 1 -0.000267151 -0.000926421 0.000579471 5 1 -0.000005788 0.000077419 -0.000170276 6 1 -0.000004845 -0.000111789 0.000133474 7 1 0.000121592 -0.000077419 -0.000119387 8 1 -0.000088534 0.000111725 0.000099879 ------------------------------------------------------------------- Cartesian Forces: Max 0.001217084 RMS 0.000514834 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000846915 RMS 0.000258272 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 583 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01395 0.05335 0.05372 0.05390 0.15978 Eigenvalues --- 0.16000 0.16000 0.16000 0.16118 0.16735 Eigenvalues --- 0.28296 0.34630 0.34636 0.34636 0.34636 Eigenvalues --- 0.34643 0.355791000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.34754923D-06 EMin= 1.39485234D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00274018 RMS(Int)= 0.00000603 Iteration 2 RMS(Cart)= 0.00000587 RMS(Int)= 0.00000131 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000131 Iteration 1 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000074 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06483 -0.00001 0.00000 0.00001 0.00001 2.06484 R2 2.89025 -0.00001 0.00000 -0.00014 -0.00014 2.89011 R3 2.06405 0.00009 0.00000 0.00005 0.00005 2.06410 R4 2.06542 -0.00008 0.00000 -0.00002 -0.00002 2.06540 R5 2.06483 -0.00001 0.00000 0.00001 0.00001 2.06484 R6 2.06405 0.00009 0.00000 0.00005 0.00005 2.06410 R7 2.06542 -0.00008 0.00000 -0.00002 -0.00002 2.06540 A1 1.94471 -0.00005 0.00000 -0.00008 -0.00008 1.94463 A2 1.88195 -0.00026 0.00000 0.00252 0.00252 1.88447 A3 1.87036 0.00029 0.00000 -0.00246 -0.00247 1.86789 A4 1.94563 -0.00006 0.00000 0.00136 0.00136 1.94699 A5 1.94131 0.00010 0.00000 -0.00140 -0.00140 1.93991 A6 1.87638 -0.00001 0.00000 0.00004 0.00004 1.87642 A7 1.94471 -0.00005 0.00000 -0.00008 -0.00008 1.94463 A8 1.94564 -0.00006 0.00000 0.00136 0.00136 1.94699 A9 1.94131 0.00010 0.00000 -0.00140 -0.00140 1.93991 A10 1.88195 -0.00026 0.00000 0.00252 0.00252 1.88447 A11 1.87036 0.00029 0.00000 -0.00246 -0.00247 1.86789 A12 1.87638 -0.00001 0.00000 0.00004 0.00004 1.87642 D1 -1.20428 0.00085 0.00000 0.00000 0.00000 -1.20428 D2 0.89914 0.00044 0.00000 0.00409 0.00409 0.90323 D3 2.99315 0.00045 0.00000 0.00411 0.00411 2.99726 D4 0.89914 0.00044 0.00000 0.00409 0.00409 0.90323 D5 3.00256 0.00003 0.00000 0.00818 0.00818 3.01075 D6 -1.18662 0.00004 0.00000 0.00820 0.00820 -1.17842 D7 2.99314 0.00045 0.00000 0.00411 0.00411 2.99725 D8 -1.18662 0.00004 0.00000 0.00820 0.00820 -1.17842 D9 0.90739 0.00005 0.00000 0.00822 0.00822 0.91560 Item Value Threshold Converged? Maximum Force 0.000128 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.006253 0.001800 NO RMS Displacement 0.002740 0.001200 NO Predicted change in Energy=-2.679422D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.678288 -0.572064 1.725796 2 6 0 0.005266 0.002681 1.096242 3 6 0 1.425381 -0.002682 1.663910 4 1 0 1.486613 0.572066 2.591181 5 1 0 -0.388698 1.017801 1.010285 6 1 0 -0.022960 -0.446462 0.100228 7 1 0 1.770044 -1.017801 1.873209 8 1 0 2.132402 0.446463 0.961801 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092665 0.000000 3 C 2.180241 1.529380 0.000000 4 H 2.597061 2.180237 1.092664 0.000000 5 H 1.767339 1.092275 2.181627 2.492931 0.000000 6 H 1.757185 1.092963 2.177093 3.085621 1.762394 7 H 2.492939 2.181629 1.092275 1.767341 3.090062 8 H 3.085622 2.177091 1.092963 1.757185 2.585483 6 7 8 6 H 0.000000 7 H 2.585489 0.000000 8 H 2.487007 1.762395 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7292052 19.9578669 19.9272685 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1979889256 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000272 0.000808 0.000682 Rot= 1.000000 -0.000067 0.000000 0.000169 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8581605494 A.U. after 6 cycles NFock= 6 Conv=0.33D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000289391 0.001146659 0.000732339 2 6 0.000286963 -0.001745925 -0.000732735 3 6 0.000297225 0.001745922 -0.000728709 4 1 -0.000295043 -0.001146600 0.000729927 5 1 -0.000000157 -0.000000310 -0.000000605 6 1 -0.000000581 0.000000793 -0.000000057 7 1 0.000000553 0.000000313 -0.000000364 8 1 0.000000431 -0.000000852 0.000000203 ------------------------------------------------------------------- Cartesian Forces: Max 0.001745925 RMS 0.000683268 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001098911 RMS 0.000323937 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 583 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.68D-06 DEPred=-2.68D-06 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 1.92D-02 DXNew= 5.0454D-01 5.7603D-02 Trust test= 9.99D-01 RLast= 1.92D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01396 0.05321 0.05373 0.05405 0.15977 Eigenvalues --- 0.16000 0.16000 0.16000 0.16118 0.16735 Eigenvalues --- 0.28297 0.34630 0.34636 0.34636 0.34636 Eigenvalues --- 0.34643 0.355781000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.39623646D-02 Quartic linear search produced a step of 0.00051. Iteration 1 RMS(Cart)= 0.00000760 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06484 -0.00000 0.00000 -0.00000 -0.00000 2.06484 R2 2.89011 0.00000 -0.00000 0.00000 0.00000 2.89011 R3 2.06410 -0.00000 0.00000 -0.00000 -0.00000 2.06410 R4 2.06540 -0.00000 -0.00000 -0.00000 -0.00000 2.06540 R5 2.06484 -0.00000 0.00000 -0.00000 -0.00000 2.06484 R6 2.06410 -0.00000 0.00000 -0.00000 -0.00000 2.06410 R7 2.06540 -0.00000 -0.00000 -0.00000 -0.00000 2.06540 A1 1.94463 -0.00000 -0.00000 0.00001 0.00001 1.94464 A2 1.88447 -0.00036 0.00000 -0.00000 -0.00000 1.88447 A3 1.86789 0.00037 -0.00000 -0.00000 -0.00000 1.86789 A4 1.94699 -0.00020 0.00000 0.00000 0.00000 1.94699 A5 1.93991 0.00020 -0.00000 0.00000 0.00000 1.93991 A6 1.87642 0.00000 0.00000 -0.00001 -0.00001 1.87641 A7 1.94463 -0.00000 -0.00000 0.00001 0.00001 1.94464 A8 1.94699 -0.00020 0.00000 0.00000 0.00000 1.94699 A9 1.93991 0.00020 -0.00000 0.00000 0.00000 1.93991 A10 1.88447 -0.00036 0.00000 -0.00000 -0.00000 1.88447 A11 1.86789 0.00037 -0.00000 -0.00000 -0.00000 1.86789 A12 1.87642 0.00000 0.00000 -0.00001 -0.00001 1.87641 D1 -1.20428 0.00110 0.00000 0.00000 0.00000 -1.20428 D2 0.90323 0.00050 0.00000 0.00001 0.00001 0.90324 D3 2.99726 0.00050 0.00000 -0.00000 -0.00000 2.99726 D4 0.90323 0.00050 0.00000 0.00001 0.00001 0.90324 D5 3.01075 -0.00011 0.00000 0.00001 0.00002 3.01076 D6 -1.17842 -0.00010 0.00000 0.00000 0.00001 -1.17841 D7 2.99725 0.00050 0.00000 -0.00000 -0.00000 2.99725 D8 -1.17842 -0.00010 0.00000 0.00000 0.00001 -1.17841 D9 0.91560 -0.00010 0.00000 -0.00001 -0.00001 0.91560 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000021 0.001800 YES RMS Displacement 0.000008 0.001200 YES Predicted change in Energy=-3.366786D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0927 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5294 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0923 -DE/DX = 0.0 ! ! R4 R(2,6) 1.093 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0927 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0923 -DE/DX = 0.0 ! ! R7 R(3,8) 1.093 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.4192 -DE/DX = 0.0 ! ! A2 A(1,2,5) 107.9719 -DE/DX = -0.0004 ! ! A3 A(1,2,6) 107.0223 -DE/DX = 0.0004 ! ! A4 A(3,2,5) 111.5543 -DE/DX = -0.0002 ! ! A5 A(3,2,6) 111.1487 -DE/DX = 0.0002 ! ! A6 A(5,2,6) 107.5107 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.4188 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.5544 -DE/DX = -0.0002 ! ! A9 A(2,3,8) 111.1485 -DE/DX = 0.0002 ! ! A10 A(4,3,7) 107.9721 -DE/DX = -0.0004 ! ! A11 A(4,3,8) 107.0223 -DE/DX = 0.0004 ! ! A12 A(7,3,8) 107.5109 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -69.0002 -DE/DX = 0.0011 ! ! D2 D(1,2,3,7) 51.7515 -DE/DX = 0.0005 ! ! D3 D(1,2,3,8) 171.7302 -DE/DX = 0.0005 ! ! D4 D(5,2,3,4) 51.7514 -DE/DX = 0.0005 ! ! D5 D(5,2,3,7) 172.5031 -DE/DX = -0.0001 ! ! D6 D(5,2,3,8) -67.5182 -DE/DX = -0.0001 ! ! D7 D(6,2,3,4) 171.7299 -DE/DX = 0.0005 ! ! D8 D(6,2,3,7) -67.5184 -DE/DX = -0.0001 ! ! D9 D(6,2,3,8) 52.4603 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00074072 RMS(Int)= 0.00126612 Iteration 2 RMS(Cart)= 0.00000140 RMS(Int)= 0.00126612 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126612 Iteration 1 RMS(Cart)= 0.00043599 RMS(Int)= 0.00074556 Iteration 2 RMS(Cart)= 0.00025673 RMS(Int)= 0.00083091 Iteration 3 RMS(Cart)= 0.00015119 RMS(Int)= 0.00094637 Iteration 4 RMS(Cart)= 0.00008905 RMS(Int)= 0.00102964 Iteration 5 RMS(Cart)= 0.00005245 RMS(Int)= 0.00108270 Iteration 6 RMS(Cart)= 0.00003089 RMS(Int)= 0.00111513 Iteration 7 RMS(Cart)= 0.00001819 RMS(Int)= 0.00113461 Iteration 8 RMS(Cart)= 0.00001072 RMS(Int)= 0.00114620 Iteration 9 RMS(Cart)= 0.00000631 RMS(Int)= 0.00115306 Iteration 10 RMS(Cart)= 0.00000372 RMS(Int)= 0.00115712 Iteration 11 RMS(Cart)= 0.00000219 RMS(Int)= 0.00115952 Iteration 12 RMS(Cart)= 0.00000129 RMS(Int)= 0.00116093 Iteration 13 RMS(Cart)= 0.00000076 RMS(Int)= 0.00116176 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.678214 -0.569910 1.727625 2 6 0 0.005572 0.001691 1.095466 3 6 0 1.425695 -0.001693 1.663137 4 1 0 1.485298 0.569912 2.592455 5 1 0 -0.388309 1.016887 1.010036 6 1 0 -0.023731 -0.447315 0.099422 7 1 0 1.769935 -1.016887 1.872761 8 1 0 2.133516 0.447316 0.961748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092665 0.000000 3 C 2.180244 1.529383 0.000000 4 H 2.593822 2.180239 1.092665 0.000000 5 H 1.765476 1.092275 2.180518 2.492839 0.000000 6 H 1.759097 1.092963 2.178215 3.086606 1.762391 7 H 2.492847 2.180520 1.092274 1.765477 3.088455 8 H 3.086608 2.178212 1.092963 1.759097 2.585797 6 7 8 6 H 0.000000 7 H 2.585804 0.000000 8 H 2.489516 1.762393 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7287249 19.9521131 19.9328806 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1979088477 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000325 -0.000922 -0.000813 Rot= 1.000000 0.000077 -0.000000 -0.000192 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8581805952 A.U. after 6 cycles NFock= 6 Conv=0.30D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000189616 0.000869406 0.000562234 2 6 0.000212737 -0.001130018 -0.000520432 3 6 0.000204650 0.001130031 -0.000523757 4 1 -0.000250057 -0.000869359 0.000537919 5 1 -0.000005876 0.000076866 -0.000170535 6 1 -0.000004999 -0.000111192 0.000133840 7 1 0.000121836 -0.000076867 -0.000119520 8 1 -0.000088676 0.000111133 0.000100252 ------------------------------------------------------------------- Cartesian Forces: Max 0.001130031 RMS 0.000480124 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000789638 RMS 0.000241991 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 584 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01397 0.05337 0.05373 0.05389 0.15979 Eigenvalues --- 0.16000 0.16000 0.16000 0.16117 0.16735 Eigenvalues --- 0.28297 0.34630 0.34636 0.34636 0.34636 Eigenvalues --- 0.34643 0.355781000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.33608308D-06 EMin= 1.39657548D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00273456 RMS(Int)= 0.00000601 Iteration 2 RMS(Cart)= 0.00000585 RMS(Int)= 0.00000131 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000131 Iteration 1 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000075 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06484 -0.00001 0.00000 0.00001 0.00001 2.06485 R2 2.89011 -0.00001 0.00000 -0.00013 -0.00013 2.88998 R3 2.06410 0.00009 0.00000 0.00005 0.00005 2.06415 R4 2.06540 -0.00008 0.00000 -0.00002 -0.00002 2.06538 R5 2.06484 -0.00001 0.00000 0.00001 0.00001 2.06484 R6 2.06410 0.00009 0.00000 0.00005 0.00005 2.06415 R7 2.06540 -0.00008 0.00000 -0.00002 -0.00002 2.06538 A1 1.94463 -0.00005 0.00000 -0.00008 -0.00008 1.94455 A2 1.88157 -0.00024 0.00000 0.00251 0.00251 1.88408 A3 1.87084 0.00027 0.00000 -0.00246 -0.00246 1.86837 A4 1.94543 -0.00005 0.00000 0.00136 0.00136 1.94679 A5 1.94148 0.00009 0.00000 -0.00139 -0.00139 1.94008 A6 1.87641 -0.00001 0.00000 0.00004 0.00004 1.87645 A7 1.94463 -0.00005 0.00000 -0.00008 -0.00008 1.94454 A8 1.94543 -0.00005 0.00000 0.00136 0.00136 1.94679 A9 1.94147 0.00009 0.00000 -0.00139 -0.00139 1.94008 A10 1.88157 -0.00024 0.00000 0.00251 0.00251 1.88408 A11 1.87084 0.00027 0.00000 -0.00246 -0.00246 1.86837 A12 1.87641 -0.00001 0.00000 0.00004 0.00004 1.87645 D1 -1.19556 0.00079 0.00000 0.00000 0.00000 -1.19555 D2 0.90718 0.00041 0.00000 0.00408 0.00409 0.91127 D3 3.00121 0.00042 0.00000 0.00410 0.00410 3.00532 D4 0.90718 0.00041 0.00000 0.00408 0.00409 0.91127 D5 3.00992 0.00003 0.00000 0.00817 0.00817 3.01809 D6 -1.17923 0.00004 0.00000 0.00819 0.00819 -1.17105 D7 3.00121 0.00042 0.00000 0.00410 0.00410 3.00531 D8 -1.17924 0.00004 0.00000 0.00819 0.00819 -1.17105 D9 0.91479 0.00005 0.00000 0.00820 0.00820 0.92299 Item Value Threshold Converged? Maximum Force 0.000128 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.006249 0.001800 NO RMS Displacement 0.002734 0.001200 NO Predicted change in Energy=-2.673398D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.678975 -0.568607 1.728101 2 6 0 0.005349 0.002559 1.096124 3 6 0 1.425403 -0.002561 1.663768 4 1 0 1.485522 0.568609 2.593325 5 1 0 -0.387202 1.017955 1.006729 6 1 0 -0.023626 -0.449987 0.101687 7 1 0 1.771412 -1.017955 1.869602 8 1 0 2.131880 0.449988 0.963316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092669 0.000000 3 C 2.180127 1.529314 0.000000 4 H 2.593631 2.180123 1.092669 0.000000 5 H 1.767113 1.092299 2.181442 2.495254 0.000000 6 H 1.757492 1.092951 2.177148 3.085989 1.762425 7 H 2.495262 2.181444 1.092299 1.767115 3.090161 8 H 3.085990 2.177146 1.092951 1.757492 2.582682 6 7 8 6 H 0.000000 7 H 2.582688 0.000000 8 H 2.489692 1.762427 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7259351 19.9586498 19.9297430 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1987701439 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000270 0.000808 0.000677 Rot= 1.000000 -0.000067 0.000000 0.000169 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8581832660 A.U. after 6 cycles NFock= 6 Conv=0.33D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000272541 0.001089565 0.000689327 2 6 0.000270263 -0.001658885 -0.000689682 3 6 0.000279646 0.001658883 -0.000686008 4 1 -0.000277602 -0.001089512 0.000687156 5 1 -0.000000152 -0.000000310 -0.000000588 6 1 -0.000000564 0.000000766 -0.000000046 7 1 0.000000539 0.000000312 -0.000000363 8 1 0.000000411 -0.000000818 0.000000202 ------------------------------------------------------------------- Cartesian Forces: Max 0.001658885 RMS 0.000647887 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001041071 RMS 0.000306894 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 584 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.67D-06 DEPred=-2.67D-06 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 1.92D-02 DXNew= 5.0454D-01 5.7504D-02 Trust test= 9.99D-01 RLast= 1.92D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01398 0.05323 0.05373 0.05403 0.15978 Eigenvalues --- 0.16000 0.16000 0.16000 0.16116 0.16735 Eigenvalues --- 0.28298 0.34630 0.34636 0.34636 0.34636 Eigenvalues --- 0.34643 0.355781000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.39787447D-02 Quartic linear search produced a step of 0.00052. Iteration 1 RMS(Cart)= 0.00000732 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06485 -0.00000 0.00000 -0.00000 -0.00000 2.06484 R2 2.88998 0.00000 -0.00000 0.00000 0.00000 2.88999 R3 2.06415 -0.00000 0.00000 -0.00000 -0.00000 2.06415 R4 2.06538 -0.00000 -0.00000 -0.00000 -0.00000 2.06538 R5 2.06484 -0.00000 0.00000 -0.00000 -0.00000 2.06484 R6 2.06415 -0.00000 0.00000 -0.00000 -0.00000 2.06414 R7 2.06538 -0.00000 -0.00000 -0.00000 -0.00000 2.06538 A1 1.94455 -0.00000 -0.00000 0.00001 0.00001 1.94456 A2 1.88408 -0.00035 0.00000 -0.00000 -0.00000 1.88408 A3 1.86837 0.00035 -0.00000 -0.00000 -0.00000 1.86837 A4 1.94679 -0.00019 0.00000 0.00000 0.00000 1.94679 A5 1.94008 0.00019 -0.00000 0.00000 0.00000 1.94008 A6 1.87645 0.00000 0.00000 -0.00001 -0.00001 1.87644 A7 1.94454 -0.00000 -0.00000 0.00001 0.00001 1.94456 A8 1.94679 -0.00019 0.00000 0.00000 0.00000 1.94679 A9 1.94008 0.00019 -0.00000 0.00000 0.00000 1.94008 A10 1.88408 -0.00035 0.00000 -0.00000 -0.00000 1.88408 A11 1.86837 0.00035 -0.00000 -0.00000 -0.00000 1.86837 A12 1.87645 0.00000 0.00000 -0.00001 -0.00001 1.87644 D1 -1.19555 0.00104 0.00000 0.00000 0.00000 -1.19555 D2 0.91127 0.00047 0.00000 0.00001 0.00001 0.91128 D3 3.00532 0.00047 0.00000 -0.00000 -0.00000 3.00531 D4 0.91127 0.00047 0.00000 0.00001 0.00001 0.91128 D5 3.01809 -0.00010 0.00000 0.00001 0.00002 3.01811 D6 -1.17105 -0.00010 0.00000 0.00000 0.00001 -1.17104 D7 3.00531 0.00047 0.00000 -0.00000 -0.00000 3.00531 D8 -1.17105 -0.00010 0.00000 0.00000 0.00001 -1.17104 D9 0.92299 -0.00010 0.00000 -0.00001 -0.00001 0.92299 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000020 0.001800 YES RMS Displacement 0.000007 0.001200 YES Predicted change in Energy=-3.192171D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0927 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5293 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0923 -DE/DX = 0.0 ! ! R4 R(2,6) 1.093 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0927 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0923 -DE/DX = 0.0 ! ! R7 R(3,8) 1.093 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.4145 -DE/DX = 0.0 ! ! A2 A(1,2,5) 107.9498 -DE/DX = -0.0003 ! ! A3 A(1,2,6) 107.0499 -DE/DX = 0.0004 ! ! A4 A(3,2,5) 111.5427 -DE/DX = -0.0002 ! ! A5 A(3,2,6) 111.1586 -DE/DX = 0.0002 ! ! A6 A(5,2,6) 107.5126 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.4142 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.5428 -DE/DX = -0.0002 ! ! A9 A(2,3,8) 111.1584 -DE/DX = 0.0002 ! ! A10 A(4,3,7) 107.95 -DE/DX = -0.0003 ! ! A11 A(4,3,8) 107.0499 -DE/DX = 0.0004 ! ! A12 A(7,3,8) 107.5127 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -68.5002 -DE/DX = 0.001 ! ! D2 D(1,2,3,7) 52.2119 -DE/DX = 0.0005 ! ! D3 D(1,2,3,8) 172.1919 -DE/DX = 0.0005 ! ! D4 D(5,2,3,4) 52.2118 -DE/DX = 0.0005 ! ! D5 D(5,2,3,7) 172.9239 -DE/DX = -0.0001 ! ! D6 D(5,2,3,8) -67.0961 -DE/DX = -0.0001 ! ! D7 D(6,2,3,4) 172.1916 -DE/DX = 0.0005 ! ! D8 D(6,2,3,7) -67.0963 -DE/DX = -0.0001 ! ! D9 D(6,2,3,8) 52.8837 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00073997 RMS(Int)= 0.00126614 Iteration 2 RMS(Cart)= 0.00000140 RMS(Int)= 0.00126614 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126614 Iteration 1 RMS(Cart)= 0.00043556 RMS(Int)= 0.00074560 Iteration 2 RMS(Cart)= 0.00025649 RMS(Int)= 0.00083095 Iteration 3 RMS(Cart)= 0.00015106 RMS(Int)= 0.00094641 Iteration 4 RMS(Cart)= 0.00008897 RMS(Int)= 0.00102970 Iteration 5 RMS(Cart)= 0.00005240 RMS(Int)= 0.00108277 Iteration 6 RMS(Cart)= 0.00003086 RMS(Int)= 0.00111520 Iteration 7 RMS(Cart)= 0.00001818 RMS(Int)= 0.00113468 Iteration 8 RMS(Cart)= 0.00001071 RMS(Int)= 0.00114627 Iteration 9 RMS(Cart)= 0.00000631 RMS(Int)= 0.00115314 Iteration 10 RMS(Cart)= 0.00000372 RMS(Int)= 0.00115720 Iteration 11 RMS(Cart)= 0.00000219 RMS(Int)= 0.00115960 Iteration 12 RMS(Cart)= 0.00000129 RMS(Int)= 0.00116101 Iteration 13 RMS(Cart)= 0.00000076 RMS(Int)= 0.00116184 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.678900 -0.566446 1.729920 2 6 0 0.005653 0.001567 1.095353 3 6 0 1.425714 -0.001568 1.663000 4 1 0 1.484214 0.566448 2.594590 5 1 0 -0.386818 1.017039 1.006481 6 1 0 -0.024393 -0.450843 0.100886 7 1 0 1.771305 -1.017039 1.869158 8 1 0 2.132987 0.450844 0.963264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092669 0.000000 3 C 2.180130 1.529316 0.000000 4 H 2.590399 2.180126 1.092669 0.000000 5 H 1.765249 1.092299 2.180333 2.495172 0.000000 6 H 1.759402 1.092951 2.178270 3.086963 1.762422 7 H 2.495181 2.180335 1.092298 1.765250 3.088557 8 H 3.086964 2.178267 1.092951 1.759402 2.582995 6 7 8 6 H 0.000000 7 H 2.583001 0.000000 8 H 2.492193 1.762424 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7254956 19.9529142 19.9353372 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1986928732 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000323 -0.000925 -0.000808 Rot= 1.000000 0.000077 -0.000000 -0.000193 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8582020848 A.U. after 6 cycles NFock= 6 Conv=0.30D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000173383 0.000811356 0.000520437 2 6 0.000196161 -0.001041485 -0.000478968 3 6 0.000188076 0.001041500 -0.000482295 4 1 -0.000233007 -0.000811317 0.000496455 5 1 -0.000005961 0.000076313 -0.000170795 6 1 -0.000005150 -0.000110596 0.000134202 7 1 0.000122080 -0.000076315 -0.000119658 8 1 -0.000088816 0.000110545 0.000100622 ------------------------------------------------------------------- Cartesian Forces: Max 0.001041500 RMS 0.000445069 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000731780 RMS 0.000225634 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 585 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01398 0.05340 0.05373 0.05387 0.15980 Eigenvalues --- 0.16000 0.16000 0.16000 0.16115 0.16735 Eigenvalues --- 0.28298 0.34630 0.34636 0.34636 0.34636 Eigenvalues --- 0.34643 0.355781000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.32522540D-06 EMin= 1.39821255D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00272921 RMS(Int)= 0.00000598 Iteration 2 RMS(Cart)= 0.00000582 RMS(Int)= 0.00000130 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000130 Iteration 1 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000075 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06485 -0.00001 0.00000 0.00001 0.00001 2.06485 R2 2.88999 -0.00001 0.00000 -0.00012 -0.00012 2.88987 R3 2.06415 0.00009 0.00000 0.00005 0.00005 2.06419 R4 2.06538 -0.00008 0.00000 -0.00002 -0.00002 2.06536 R5 2.06485 -0.00001 0.00000 0.00001 0.00001 2.06485 R6 2.06414 0.00009 0.00000 0.00005 0.00005 2.06419 R7 2.06538 -0.00008 0.00000 -0.00002 -0.00002 2.06535 A1 1.94455 -0.00005 0.00000 -0.00008 -0.00008 1.94447 A2 1.88118 -0.00022 0.00000 0.00251 0.00251 1.88369 A3 1.87132 0.00025 0.00000 -0.00246 -0.00246 1.86886 A4 1.94523 -0.00004 0.00000 0.00136 0.00136 1.94659 A5 1.94165 0.00008 0.00000 -0.00139 -0.00139 1.94026 A6 1.87645 -0.00001 0.00000 0.00003 0.00003 1.87648 A7 1.94454 -0.00005 0.00000 -0.00008 -0.00008 1.94446 A8 1.94523 -0.00004 0.00000 0.00136 0.00136 1.94659 A9 1.94164 0.00008 0.00000 -0.00139 -0.00139 1.94026 A10 1.88118 -0.00022 0.00000 0.00251 0.00251 1.88369 A11 1.87132 0.00025 0.00000 -0.00246 -0.00246 1.86886 A12 1.87645 -0.00001 0.00000 0.00003 0.00003 1.87648 D1 -1.18683 0.00073 0.00000 0.00000 0.00000 -1.18683 D2 0.91522 0.00039 0.00000 0.00408 0.00408 0.91930 D3 3.00927 0.00040 0.00000 0.00410 0.00410 3.01337 D4 0.91522 0.00039 0.00000 0.00408 0.00408 0.91930 D5 3.01727 0.00004 0.00000 0.00815 0.00815 3.02542 D6 -1.17187 0.00005 0.00000 0.00817 0.00817 -1.16369 D7 3.00927 0.00040 0.00000 0.00410 0.00410 3.01336 D8 -1.17187 0.00005 0.00000 0.00817 0.00817 -1.16370 D9 0.92218 0.00006 0.00000 0.00819 0.00819 0.93037 Item Value Threshold Converged? Maximum Force 0.000128 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.006245 0.001800 NO RMS Displacement 0.002729 0.001200 NO Predicted change in Energy=-2.667674D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.679659 -0.565141 1.730390 2 6 0 0.005429 0.002435 1.096005 3 6 0 1.425426 -0.002437 1.663627 4 1 0 1.484440 0.565144 2.595455 5 1 0 -0.385713 1.018093 1.003176 6 1 0 -0.024300 -0.453501 0.103154 7 1 0 1.772782 -1.018093 1.866001 8 1 0 2.131356 0.453502 0.964844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092673 0.000000 3 C 2.180018 1.529251 0.000000 4 H 2.590213 2.180014 1.092672 0.000000 5 H 1.766883 1.092323 2.181261 2.497596 0.000000 6 H 1.757799 1.092939 2.177209 3.086340 1.762455 7 H 2.497604 2.181263 1.092323 1.766884 3.090246 8 H 3.086341 2.177207 1.092939 1.757799 2.579897 6 7 8 6 H 0.000000 7 H 2.579903 0.000000 8 H 2.492392 1.762456 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7228448 19.9593387 19.9321318 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1995081635 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000268 0.000809 0.000672 Rot= 1.000000 -0.000068 0.000000 0.000169 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8582047501 A.U. after 6 cycles NFock= 6 Conv=0.33D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000255725 0.001031510 0.000646434 2 6 0.000253591 -0.001570396 -0.000646750 3 6 0.000262130 0.001570394 -0.000643414 4 1 -0.000260219 -0.001031466 0.000644495 5 1 -0.000000146 -0.000000310 -0.000000569 6 1 -0.000000547 0.000000740 -0.000000035 7 1 0.000000526 0.000000311 -0.000000363 8 1 0.000000389 -0.000000783 0.000000202 ------------------------------------------------------------------- Cartesian Forces: Max 0.001570396 RMS 0.000612096 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000982680 RMS 0.000289687 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 585 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.67D-06 DEPred=-2.67D-06 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 1.91D-02 DXNew= 5.0454D-01 5.7410D-02 Trust test= 9.99D-01 RLast= 1.91D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01399 0.05326 0.05373 0.05401 0.15979 Eigenvalues --- 0.16000 0.16000 0.16000 0.16115 0.16735 Eigenvalues --- 0.28299 0.34630 0.34636 0.34636 0.34636 Eigenvalues --- 0.34643 0.355771000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.39942578D-02 Quartic linear search produced a step of 0.00053. Iteration 1 RMS(Cart)= 0.00000703 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06485 -0.00000 0.00000 -0.00000 -0.00000 2.06485 R2 2.88987 0.00000 -0.00000 0.00000 0.00000 2.88987 R3 2.06419 -0.00000 0.00000 -0.00000 -0.00000 2.06419 R4 2.06536 -0.00000 -0.00000 -0.00000 -0.00000 2.06535 R5 2.06485 -0.00000 0.00000 -0.00000 -0.00000 2.06485 R6 2.06419 -0.00000 0.00000 -0.00000 -0.00000 2.06419 R7 2.06535 -0.00000 -0.00000 -0.00000 -0.00000 2.06535 A1 1.94447 -0.00000 -0.00000 0.00001 0.00001 1.94448 A2 1.88369 -0.00033 0.00000 -0.00000 0.00000 1.88369 A3 1.86886 0.00033 -0.00000 -0.00000 -0.00000 1.86885 A4 1.94659 -0.00018 0.00000 0.00000 0.00000 1.94659 A5 1.94026 0.00018 -0.00000 0.00000 0.00000 1.94026 A6 1.87648 0.00000 0.00000 -0.00001 -0.00001 1.87647 A7 1.94446 -0.00000 -0.00000 0.00001 0.00001 1.94448 A8 1.94659 -0.00018 0.00000 0.00000 0.00000 1.94659 A9 1.94026 0.00018 -0.00000 0.00000 0.00000 1.94026 A10 1.88369 -0.00033 0.00000 -0.00000 0.00000 1.88369 A11 1.86886 0.00033 -0.00000 -0.00000 -0.00000 1.86885 A12 1.87648 0.00000 0.00000 -0.00001 -0.00001 1.87647 D1 -1.18683 0.00098 0.00000 0.00000 0.00000 -1.18683 D2 0.91930 0.00044 0.00000 0.00001 0.00001 0.91931 D3 3.01337 0.00045 0.00000 -0.00000 -0.00000 3.01337 D4 0.91930 0.00044 0.00000 0.00001 0.00001 0.91931 D5 3.02542 -0.00009 0.00000 0.00001 0.00002 3.02544 D6 -1.16369 -0.00009 0.00000 0.00000 0.00001 -1.16369 D7 3.01336 0.00045 0.00000 -0.00000 -0.00000 3.01336 D8 -1.16370 -0.00009 0.00000 0.00000 0.00001 -1.16369 D9 0.93037 -0.00009 0.00000 -0.00001 -0.00000 0.93037 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000019 0.001800 YES RMS Displacement 0.000007 0.001200 YES Predicted change in Energy=-3.015632D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0927 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5293 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0923 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0929 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0927 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0923 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0929 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.4099 -DE/DX = 0.0 ! ! A2 A(1,2,5) 107.9273 -DE/DX = -0.0003 ! ! A3 A(1,2,6) 107.0776 -DE/DX = 0.0003 ! ! A4 A(3,2,5) 111.5311 -DE/DX = -0.0002 ! ! A5 A(3,2,6) 111.1686 -DE/DX = 0.0002 ! ! A6 A(5,2,6) 107.5144 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.4096 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.5313 -DE/DX = -0.0002 ! ! A9 A(2,3,8) 111.1684 -DE/DX = 0.0002 ! ! A10 A(4,3,7) 107.9274 -DE/DX = -0.0003 ! ! A11 A(4,3,8) 107.0776 -DE/DX = 0.0003 ! ! A12 A(7,3,8) 107.5145 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -68.0002 -DE/DX = 0.001 ! ! D2 D(1,2,3,7) 52.672 -DE/DX = 0.0004 ! ! D3 D(1,2,3,8) 172.6532 -DE/DX = 0.0004 ! ! D4 D(5,2,3,4) 52.6719 -DE/DX = 0.0004 ! ! D5 D(5,2,3,7) 173.3441 -DE/DX = -0.0001 ! ! D6 D(5,2,3,8) -66.6747 -DE/DX = -0.0001 ! ! D7 D(6,2,3,4) 172.6529 -DE/DX = 0.0004 ! ! D8 D(6,2,3,7) -66.6749 -DE/DX = -0.0001 ! ! D9 D(6,2,3,8) 53.3063 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00073923 RMS(Int)= 0.00126616 Iteration 2 RMS(Cart)= 0.00000140 RMS(Int)= 0.00126616 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126616 Iteration 1 RMS(Cart)= 0.00043514 RMS(Int)= 0.00074563 Iteration 2 RMS(Cart)= 0.00025625 RMS(Int)= 0.00083099 Iteration 3 RMS(Cart)= 0.00015092 RMS(Int)= 0.00094646 Iteration 4 RMS(Cart)= 0.00008889 RMS(Int)= 0.00102975 Iteration 5 RMS(Cart)= 0.00005236 RMS(Int)= 0.00108283 Iteration 6 RMS(Cart)= 0.00003084 RMS(Int)= 0.00111527 Iteration 7 RMS(Cart)= 0.00001816 RMS(Int)= 0.00113475 Iteration 8 RMS(Cart)= 0.00001070 RMS(Int)= 0.00114634 Iteration 9 RMS(Cart)= 0.00000630 RMS(Int)= 0.00115321 Iteration 10 RMS(Cart)= 0.00000371 RMS(Int)= 0.00115727 Iteration 11 RMS(Cart)= 0.00000219 RMS(Int)= 0.00115967 Iteration 12 RMS(Cart)= 0.00000129 RMS(Int)= 0.00116108 Iteration 13 RMS(Cart)= 0.00000076 RMS(Int)= 0.00116192 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.679583 -0.562974 1.732198 2 6 0 0.005731 0.001440 1.095239 3 6 0 1.425735 -0.001441 1.662863 4 1 0 1.483138 0.562976 2.596711 5 1 0 -0.385333 1.017174 1.002929 6 1 0 -0.025062 -0.454360 0.102358 7 1 0 1.772678 -1.017174 1.865561 8 1 0 2.132457 0.454361 0.964792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092673 0.000000 3 C 2.180021 1.529254 0.000000 4 H 2.586988 2.180017 1.092673 0.000000 5 H 1.765016 1.092322 2.180152 2.497524 0.000000 6 H 1.759708 1.092939 2.178331 3.087303 1.762452 7 H 2.497532 2.180153 1.092322 1.765018 3.088643 8 H 3.087304 2.178328 1.092939 1.759708 2.580209 6 7 8 6 H 0.000000 7 H 2.580215 0.000000 8 H 2.494885 1.762453 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7224464 19.9536218 19.9377076 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1994337270 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000321 -0.000927 -0.000803 Rot= 1.000000 0.000077 -0.000000 -0.000194 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8582223299 A.U. after 6 cycles NFock= 6 Conv=0.30D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000157190 0.000752356 0.000478765 2 6 0.000179607 -0.000951524 -0.000437627 3 6 0.000171572 0.000951539 -0.000440937 4 1 -0.000216014 -0.000752326 0.000455111 5 1 -0.000006043 0.000075760 -0.000171056 6 1 -0.000005300 -0.000110002 0.000134559 7 1 0.000122323 -0.000075763 -0.000119801 8 1 -0.000088955 0.000109959 0.000100987 ------------------------------------------------------------------- Cartesian Forces: Max 0.000951539 RMS 0.000409712 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000673376 RMS 0.000209233 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 586 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01400 0.05343 0.05373 0.05385 0.15981 Eigenvalues --- 0.16000 0.16000 0.16000 0.16114 0.16736 Eigenvalues --- 0.28299 0.34630 0.34636 0.34636 0.34636 Eigenvalues --- 0.34643 0.355771000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.31497272D-06 EMin= 1.39976280D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00272412 RMS(Int)= 0.00000596 Iteration 2 RMS(Cart)= 0.00000580 RMS(Int)= 0.00000130 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000130 Iteration 1 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000075 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06485 -0.00001 0.00000 0.00001 0.00001 2.06486 R2 2.88987 -0.00001 0.00000 -0.00012 -0.00012 2.88975 R3 2.06419 0.00009 0.00000 0.00005 0.00005 2.06424 R4 2.06536 -0.00008 0.00000 -0.00002 -0.00002 2.06533 R5 2.06485 -0.00001 0.00000 0.00001 0.00001 2.06486 R6 2.06419 0.00009 0.00000 0.00005 0.00005 2.06424 R7 2.06535 -0.00008 0.00000 -0.00002 -0.00002 2.06533 A1 1.94447 -0.00005 0.00000 -0.00008 -0.00008 1.94439 A2 1.88078 -0.00020 0.00000 0.00250 0.00250 1.88329 A3 1.87180 0.00023 0.00000 -0.00246 -0.00246 1.86934 A4 1.94503 -0.00003 0.00000 0.00136 0.00136 1.94638 A5 1.94182 0.00007 0.00000 -0.00138 -0.00139 1.94044 A6 1.87648 -0.00001 0.00000 0.00003 0.00003 1.87651 A7 1.94446 -0.00005 0.00000 -0.00008 -0.00008 1.94439 A8 1.94503 -0.00003 0.00000 0.00136 0.00136 1.94639 A9 1.94182 0.00007 0.00000 -0.00138 -0.00139 1.94043 A10 1.88079 -0.00020 0.00000 0.00250 0.00250 1.88329 A11 1.87180 0.00023 0.00000 -0.00246 -0.00246 1.86934 A12 1.87648 -0.00001 0.00000 0.00003 0.00003 1.87651 D1 -1.17810 0.00067 0.00000 0.00000 0.00000 -1.17810 D2 0.92325 0.00036 0.00000 0.00407 0.00407 0.92732 D3 3.01732 0.00037 0.00000 0.00409 0.00409 3.02141 D4 0.92325 0.00036 0.00000 0.00407 0.00407 0.92732 D5 3.02460 0.00004 0.00000 0.00814 0.00814 3.03274 D6 -1.16451 0.00005 0.00000 0.00816 0.00816 -1.15635 D7 3.01732 0.00037 0.00000 0.00409 0.00409 3.02141 D8 -1.16451 0.00005 0.00000 0.00816 0.00816 -1.15635 D9 0.92956 0.00006 0.00000 0.00818 0.00818 0.93774 Item Value Threshold Converged? Maximum Force 0.000127 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.006242 0.001800 NO RMS Displacement 0.002724 0.001200 NO Predicted change in Energy=-2.662250D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.680340 -0.561667 1.732663 2 6 0 0.005508 0.002310 1.095886 3 6 0 1.425451 -0.002311 1.663486 4 1 0 1.483367 0.561669 2.597570 5 1 0 -0.384230 1.018213 0.999626 6 1 0 -0.024981 -0.457004 0.104630 7 1 0 1.774155 -1.018213 1.862407 8 1 0 2.130832 0.457005 0.966383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092676 0.000000 3 C 2.179913 1.529192 0.000000 4 H 2.586808 2.179909 1.092676 0.000000 5 H 1.766648 1.092347 2.181083 2.499955 0.000000 6 H 1.758107 1.092926 2.177276 3.086674 1.762482 7 H 2.499963 2.181085 1.092346 1.766649 3.090315 8 H 3.086675 2.177274 1.092926 1.758107 2.577129 6 7 8 6 H 0.000000 7 H 2.577135 0.000000 8 H 2.495107 1.762483 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7199357 19.9599337 19.9344335 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.2002027271 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000266 0.000810 0.000667 Rot= 1.000000 -0.000068 0.000000 0.000169 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8582249899 A.U. after 6 cycles NFock= 6 Conv=0.33D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000238953 0.000972527 0.000603691 2 6 0.000236958 -0.001480507 -0.000603971 3 6 0.000244692 0.001480505 -0.000600957 4 1 -0.000242907 -0.000972493 0.000601974 5 1 -0.000000140 -0.000000309 -0.000000549 6 1 -0.000000529 0.000000715 -0.000000024 7 1 0.000000512 0.000000309 -0.000000365 8 1 0.000000368 -0.000000748 0.000000201 ------------------------------------------------------------------- Cartesian Forces: Max 0.001480507 RMS 0.000575913 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000923770 RMS 0.000272327 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 586 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.66D-06 DEPred=-2.66D-06 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 1.91D-02 DXNew= 5.0454D-01 5.7322D-02 Trust test= 9.99D-01 RLast= 1.91D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01401 0.05329 0.05373 0.05399 0.15979 Eigenvalues --- 0.16000 0.16000 0.16000 0.16114 0.16735 Eigenvalues --- 0.28299 0.34630 0.34636 0.34636 0.34636 Eigenvalues --- 0.34643 0.355761000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.40088956D-02 Quartic linear search produced a step of 0.00054. Iteration 1 RMS(Cart)= 0.00000674 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06486 -0.00000 0.00000 -0.00000 -0.00000 2.06486 R2 2.88975 0.00000 -0.00000 0.00000 0.00000 2.88976 R3 2.06424 -0.00000 0.00000 -0.00000 -0.00000 2.06424 R4 2.06533 -0.00000 -0.00000 -0.00000 -0.00000 2.06533 R5 2.06486 -0.00000 0.00000 -0.00000 -0.00000 2.06486 R6 2.06424 -0.00000 0.00000 -0.00000 -0.00000 2.06423 R7 2.06533 -0.00000 -0.00000 -0.00000 -0.00000 2.06533 A1 1.94439 -0.00000 -0.00000 0.00001 0.00001 1.94440 A2 1.88329 -0.00031 0.00000 -0.00000 0.00000 1.88329 A3 1.86934 0.00031 -0.00000 -0.00000 -0.00000 1.86934 A4 1.94638 -0.00016 0.00000 0.00000 0.00000 1.94638 A5 1.94044 0.00017 -0.00000 0.00000 0.00000 1.94044 A6 1.87651 -0.00000 0.00000 -0.00001 -0.00001 1.87650 A7 1.94439 -0.00000 -0.00000 0.00001 0.00001 1.94440 A8 1.94639 -0.00016 0.00000 0.00000 0.00000 1.94639 A9 1.94043 0.00017 -0.00000 0.00000 0.00000 1.94044 A10 1.88329 -0.00031 0.00000 -0.00000 0.00000 1.88329 A11 1.86934 0.00031 -0.00000 -0.00000 -0.00000 1.86934 A12 1.87651 -0.00000 0.00000 -0.00001 -0.00001 1.87650 D1 -1.17810 0.00092 0.00000 0.00000 0.00000 -1.17810 D2 0.92732 0.00042 0.00000 0.00001 0.00001 0.92733 D3 3.02141 0.00042 0.00000 -0.00000 -0.00000 3.02141 D4 0.92732 0.00042 0.00000 0.00001 0.00001 0.92733 D5 3.03274 -0.00009 0.00000 0.00001 0.00002 3.03276 D6 -1.15635 -0.00009 0.00000 0.00000 0.00001 -1.15634 D7 3.02141 0.00042 0.00000 -0.00000 -0.00000 3.02141 D8 -1.15635 -0.00009 0.00000 0.00000 0.00001 -1.15635 D9 0.93774 -0.00009 0.00000 -0.00001 -0.00000 0.93773 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000018 0.001800 YES RMS Displacement 0.000007 0.001200 YES Predicted change in Energy=-2.837261D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0927 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5292 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0923 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0929 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0927 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0923 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0929 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.4054 -DE/DX = 0.0 ! ! A2 A(1,2,5) 107.9043 -DE/DX = -0.0003 ! ! A3 A(1,2,6) 107.1054 -DE/DX = 0.0003 ! ! A4 A(3,2,5) 111.5196 -DE/DX = -0.0002 ! ! A5 A(3,2,6) 111.1789 -DE/DX = 0.0002 ! ! A6 A(5,2,6) 107.516 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.4052 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.5197 -DE/DX = -0.0002 ! ! A9 A(2,3,8) 111.1787 -DE/DX = 0.0002 ! ! A10 A(4,3,7) 107.9045 -DE/DX = -0.0003 ! ! A11 A(4,3,8) 107.1054 -DE/DX = 0.0003 ! ! A12 A(7,3,8) 107.5161 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -67.5002 -DE/DX = 0.0009 ! ! D2 D(1,2,3,7) 53.1317 -DE/DX = 0.0004 ! ! D3 D(1,2,3,8) 173.1142 -DE/DX = 0.0004 ! ! D4 D(5,2,3,4) 53.1316 -DE/DX = 0.0004 ! ! D5 D(5,2,3,7) 173.7635 -DE/DX = -0.0001 ! ! D6 D(5,2,3,8) -66.254 -DE/DX = -0.0001 ! ! D7 D(6,2,3,4) 173.1139 -DE/DX = 0.0004 ! ! D8 D(6,2,3,7) -66.2542 -DE/DX = -0.0001 ! ! D9 D(6,2,3,8) 53.7283 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00073849 RMS(Int)= 0.00126618 Iteration 2 RMS(Cart)= 0.00000141 RMS(Int)= 0.00126618 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126618 Iteration 1 RMS(Cart)= 0.00043471 RMS(Int)= 0.00074566 Iteration 2 RMS(Cart)= 0.00025601 RMS(Int)= 0.00083102 Iteration 3 RMS(Cart)= 0.00015078 RMS(Int)= 0.00094650 Iteration 4 RMS(Cart)= 0.00008881 RMS(Int)= 0.00102980 Iteration 5 RMS(Cart)= 0.00005231 RMS(Int)= 0.00108288 Iteration 6 RMS(Cart)= 0.00003081 RMS(Int)= 0.00111533 Iteration 7 RMS(Cart)= 0.00001815 RMS(Int)= 0.00113481 Iteration 8 RMS(Cart)= 0.00001069 RMS(Int)= 0.00114641 Iteration 9 RMS(Cart)= 0.00000630 RMS(Int)= 0.00115328 Iteration 10 RMS(Cart)= 0.00000371 RMS(Int)= 0.00115734 Iteration 11 RMS(Cart)= 0.00000219 RMS(Int)= 0.00115974 Iteration 12 RMS(Cart)= 0.00000129 RMS(Int)= 0.00116116 Iteration 13 RMS(Cart)= 0.00000076 RMS(Int)= 0.00116199 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.680263 -0.559492 1.734459 2 6 0 0.005808 0.001312 1.095125 3 6 0 1.425758 -0.001313 1.662728 4 1 0 1.482072 0.559494 2.598818 5 1 0 -0.383855 1.017292 0.999379 6 1 0 -0.025738 -0.457867 0.103839 7 1 0 1.774053 -1.017292 1.861971 8 1 0 2.131925 0.457868 0.966332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092677 0.000000 3 C 2.179916 1.529194 0.000000 4 H 2.583590 2.179912 1.092676 0.000000 5 H 1.764780 1.092346 2.179974 2.499894 0.000000 6 H 1.760015 1.092926 2.178397 3.087626 1.762479 7 H 2.499901 2.179976 1.092346 1.764781 3.088715 8 H 3.087627 2.178395 1.092926 1.760014 2.577440 6 7 8 6 H 0.000000 7 H 2.577446 0.000000 8 H 2.497593 1.762480 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7195788 19.9542360 19.9399904 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.2001311504 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000319 -0.000930 -0.000798 Rot= 1.000000 0.000078 -0.000000 -0.000194 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8582413197 A.U. after 6 cycles NFock= 6 Conv=0.30D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000141048 0.000692440 0.000437248 2 6 0.000163085 -0.000860182 -0.000396443 3 6 0.000155153 0.000860197 -0.000399715 4 1 -0.000199092 -0.000692419 0.000413915 5 1 -0.000006121 0.000075206 -0.000171317 6 1 -0.000005449 -0.000109408 0.000134912 7 1 0.000122565 -0.000075211 -0.000119950 8 1 -0.000089093 0.000109377 0.000101349 ------------------------------------------------------------------- Cartesian Forces: Max 0.000860197 RMS 0.000374105 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000614456 RMS 0.000192830 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 587 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01401 0.05345 0.05373 0.05383 0.15982 Eigenvalues --- 0.16000 0.16000 0.16000 0.16113 0.16736 Eigenvalues --- 0.28299 0.34630 0.34636 0.34636 0.34636 Eigenvalues --- 0.34643 0.355761000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.30532304D-06 EMin= 1.40122542D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00271929 RMS(Int)= 0.00000594 Iteration 2 RMS(Cart)= 0.00000578 RMS(Int)= 0.00000130 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000130 Iteration 1 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000075 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06486 -0.00001 0.00000 0.00001 0.00001 2.06486 R2 2.88976 -0.00001 0.00000 -0.00011 -0.00011 2.88965 R3 2.06424 0.00009 0.00000 0.00005 0.00005 2.06428 R4 2.06533 -0.00008 0.00000 -0.00002 -0.00002 2.06531 R5 2.06486 -0.00001 0.00000 0.00001 0.00001 2.06486 R6 2.06423 0.00009 0.00000 0.00005 0.00005 2.06428 R7 2.06533 -0.00008 0.00000 -0.00002 -0.00002 2.06531 A1 1.94439 -0.00005 0.00000 -0.00007 -0.00008 1.94432 A2 1.88038 -0.00018 0.00000 0.00250 0.00250 1.88288 A3 1.87228 0.00021 0.00000 -0.00245 -0.00245 1.86983 A4 1.94482 -0.00002 0.00000 0.00136 0.00136 1.94618 A5 1.94200 0.00006 0.00000 -0.00138 -0.00138 1.94062 A6 1.87650 -0.00001 0.00000 0.00003 0.00003 1.87653 A7 1.94439 -0.00005 0.00000 -0.00007 -0.00008 1.94431 A8 1.94483 -0.00002 0.00000 0.00136 0.00136 1.94619 A9 1.94200 0.00006 0.00000 -0.00138 -0.00138 1.94062 A10 1.88039 -0.00018 0.00000 0.00250 0.00250 1.88288 A11 1.87228 0.00021 0.00000 -0.00245 -0.00245 1.86983 A12 1.87651 -0.00001 0.00000 0.00003 0.00003 1.87654 D1 -1.16938 0.00061 0.00000 0.00000 0.00000 -1.16937 D2 0.93127 0.00033 0.00000 0.00406 0.00407 0.93534 D3 3.02537 0.00034 0.00000 0.00408 0.00408 3.02945 D4 0.93127 0.00033 0.00000 0.00406 0.00407 0.93534 D5 3.03192 0.00005 0.00000 0.00813 0.00813 3.04005 D6 -1.15717 0.00006 0.00000 0.00815 0.00815 -1.14902 D7 3.02536 0.00034 0.00000 0.00408 0.00408 3.02945 D8 -1.15717 0.00006 0.00000 0.00815 0.00815 -1.14902 D9 0.93692 0.00007 0.00000 0.00817 0.00817 0.94509 Item Value Threshold Converged? Maximum Force 0.000127 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.006239 0.001800 NO RMS Displacement 0.002719 0.001200 NO Predicted change in Energy=-2.657124D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.681018 -0.558183 1.734919 2 6 0 0.005585 0.002183 1.095767 3 6 0 1.425477 -0.002184 1.663347 4 1 0 1.482303 0.558185 2.599672 5 1 0 -0.382753 1.018317 0.996078 6 1 0 -0.025669 -0.460498 0.106116 7 1 0 1.775530 -1.018317 1.858819 8 1 0 2.130306 0.460498 0.967933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092679 0.000000 3 C 2.179812 1.529137 0.000000 4 H 2.583415 2.179808 1.092679 0.000000 5 H 1.766409 1.092370 2.180909 2.502333 0.000000 6 H 1.758415 1.092913 2.177348 3.086991 1.762508 7 H 2.502340 2.180911 1.092370 1.766410 3.090370 8 H 3.086992 2.177346 1.092913 1.758414 2.574378 6 7 8 6 H 0.000000 7 H 2.574383 0.000000 8 H 2.497837 1.762509 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7172091 19.9604349 19.9366470 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.2008535938 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000264 0.000811 0.000662 Rot= 1.000000 -0.000068 0.000000 0.000169 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8582439747 A.U. after 6 cycles NFock= 6 Conv=0.33D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000222238 0.000912649 0.000561128 2 6 0.000220373 -0.001389267 -0.000561375 3 6 0.000227344 0.001389265 -0.000558667 4 1 -0.000225677 -0.000912627 0.000559623 5 1 -0.000000135 -0.000000307 -0.000000528 6 1 -0.000000513 0.000000692 -0.000000013 7 1 0.000000499 0.000000307 -0.000000368 8 1 0.000000346 -0.000000712 0.000000201 ------------------------------------------------------------------- Cartesian Forces: Max 0.001389267 RMS 0.000539359 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000864374 RMS 0.000254822 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 587 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.66D-06 DEPred=-2.66D-06 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 1.91D-02 DXNew= 5.0454D-01 5.7240D-02 Trust test= 9.99D-01 RLast= 1.91D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01402 0.05331 0.05373 0.05397 0.15980 Eigenvalues --- 0.16000 0.16000 0.16000 0.16113 0.16736 Eigenvalues --- 0.28300 0.34631 0.34636 0.34636 0.34636 Eigenvalues --- 0.34643 0.355761000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.40226509D-02 Quartic linear search produced a step of 0.00055. Iteration 1 RMS(Cart)= 0.00000646 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06486 -0.00000 0.00000 -0.00000 -0.00000 2.06486 R2 2.88965 0.00000 -0.00000 0.00000 0.00000 2.88965 R3 2.06428 -0.00000 0.00000 -0.00000 -0.00000 2.06428 R4 2.06531 -0.00000 -0.00000 -0.00000 -0.00000 2.06531 R5 2.06486 -0.00000 0.00000 -0.00000 -0.00000 2.06486 R6 2.06428 -0.00000 0.00000 -0.00000 -0.00000 2.06428 R7 2.06531 -0.00000 -0.00000 -0.00000 -0.00000 2.06531 A1 1.94432 -0.00000 -0.00000 0.00001 0.00001 1.94433 A2 1.88288 -0.00029 0.00000 -0.00000 0.00000 1.88288 A3 1.86983 0.00029 -0.00000 -0.00000 -0.00000 1.86983 A4 1.94618 -0.00015 0.00000 0.00000 0.00000 1.94618 A5 1.94062 0.00016 -0.00000 0.00000 0.00000 1.94062 A6 1.87653 -0.00000 0.00000 -0.00001 -0.00001 1.87653 A7 1.94431 -0.00000 -0.00000 0.00001 0.00001 1.94432 A8 1.94619 -0.00015 0.00000 0.00000 0.00000 1.94619 A9 1.94062 0.00016 -0.00000 0.00000 0.00000 1.94062 A10 1.88288 -0.00029 0.00000 -0.00000 0.00000 1.88288 A11 1.86983 0.00029 -0.00000 -0.00000 -0.00000 1.86983 A12 1.87654 -0.00000 0.00000 -0.00001 -0.00001 1.87653 D1 -1.16937 0.00086 0.00000 0.00000 0.00000 -1.16937 D2 0.93534 0.00039 0.00000 0.00001 0.00001 0.93535 D3 3.02945 0.00039 0.00000 -0.00000 -0.00000 3.02945 D4 0.93534 0.00039 0.00000 0.00001 0.00001 0.93535 D5 3.04005 -0.00008 0.00000 0.00001 0.00002 3.04007 D6 -1.14902 -0.00008 0.00000 0.00000 0.00001 -1.14901 D7 3.02945 0.00039 0.00000 -0.00000 -0.00000 3.02945 D8 -1.14902 -0.00008 0.00000 0.00000 0.00001 -1.14902 D9 0.94509 -0.00008 0.00000 -0.00001 -0.00000 0.94508 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000017 0.001800 YES RMS Displacement 0.000006 0.001200 YES Predicted change in Energy=-2.657150D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0927 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5291 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0924 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0929 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0927 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0924 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0929 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.4011 -DE/DX = 0.0 ! ! A2 A(1,2,5) 107.8811 -DE/DX = -0.0003 ! ! A3 A(1,2,6) 107.1333 -DE/DX = 0.0003 ! ! A4 A(3,2,5) 111.5081 -DE/DX = -0.0002 ! ! A5 A(3,2,6) 111.1894 -DE/DX = 0.0002 ! ! A6 A(5,2,6) 107.5175 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.4008 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.5082 -DE/DX = -0.0002 ! ! A9 A(2,3,8) 111.1892 -DE/DX = 0.0002 ! ! A10 A(4,3,7) 107.8812 -DE/DX = -0.0003 ! ! A11 A(4,3,8) 107.1333 -DE/DX = 0.0003 ! ! A12 A(7,3,8) 107.5176 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -67.0002 -DE/DX = 0.0009 ! ! D2 D(1,2,3,7) 53.5911 -DE/DX = 0.0004 ! ! D3 D(1,2,3,8) 173.5748 -DE/DX = 0.0004 ! ! D4 D(5,2,3,4) 53.591 -DE/DX = 0.0004 ! ! D5 D(5,2,3,7) 174.1822 -DE/DX = -0.0001 ! ! D6 D(5,2,3,8) -65.834 -DE/DX = -0.0001 ! ! D7 D(6,2,3,4) 173.5745 -DE/DX = 0.0004 ! ! D8 D(6,2,3,7) -65.8342 -DE/DX = -0.0001 ! ! D9 D(6,2,3,8) 54.1495 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00073775 RMS(Int)= 0.00126620 Iteration 2 RMS(Cart)= 0.00000141 RMS(Int)= 0.00126620 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126620 Iteration 1 RMS(Cart)= 0.00043429 RMS(Int)= 0.00074569 Iteration 2 RMS(Cart)= 0.00025576 RMS(Int)= 0.00083105 Iteration 3 RMS(Cart)= 0.00015064 RMS(Int)= 0.00094654 Iteration 4 RMS(Cart)= 0.00008873 RMS(Int)= 0.00102985 Iteration 5 RMS(Cart)= 0.00005227 RMS(Int)= 0.00108294 Iteration 6 RMS(Cart)= 0.00003079 RMS(Int)= 0.00111539 Iteration 7 RMS(Cart)= 0.00001814 RMS(Int)= 0.00113488 Iteration 8 RMS(Cart)= 0.00001068 RMS(Int)= 0.00114648 Iteration 9 RMS(Cart)= 0.00000629 RMS(Int)= 0.00115335 Iteration 10 RMS(Cart)= 0.00000371 RMS(Int)= 0.00115741 Iteration 11 RMS(Cart)= 0.00000218 RMS(Int)= 0.00115981 Iteration 12 RMS(Cart)= 0.00000129 RMS(Int)= 0.00116123 Iteration 13 RMS(Cart)= 0.00000076 RMS(Int)= 0.00116206 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.680940 -0.556002 1.736704 2 6 0 0.005884 0.001182 1.095011 3 6 0 1.425782 -0.001183 1.662593 4 1 0 1.481016 0.556004 2.600911 5 1 0 -0.382383 1.017393 0.995833 6 1 0 -0.026421 -0.461363 0.105330 7 1 0 1.775431 -1.017393 1.858386 8 1 0 2.131392 0.461364 0.967883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092680 0.000000 3 C 2.179815 1.529139 0.000000 4 H 2.580206 2.179811 1.092679 0.000000 5 H 1.764538 1.092370 2.179800 2.502281 0.000000 6 H 1.760321 1.092913 2.178469 3.087932 1.762505 7 H 2.502288 2.179801 1.092370 1.764539 3.088772 8 H 3.087933 2.178466 1.092913 1.760321 2.574687 6 7 8 6 H 0.000000 7 H 2.574693 0.000000 8 H 2.500316 1.762506 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7168940 19.9547569 19.9421845 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.2007849003 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000317 -0.000933 -0.000793 Rot= 1.000000 0.000078 -0.000000 -0.000195 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8582590441 A.U. after 6 cycles NFock= 6 Conv=0.30D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000124968 0.000631639 0.000395918 2 6 0.000146607 -0.000767509 -0.000355444 3 6 0.000138830 0.000767525 -0.000358658 4 1 -0.000182253 -0.000631629 0.000372897 5 1 -0.000006197 0.000074652 -0.000171579 6 1 -0.000005595 -0.000108816 0.000135262 7 1 0.000122806 -0.000074658 -0.000120103 8 1 -0.000089230 0.000108797 0.000101706 ------------------------------------------------------------------- Cartesian Forces: Max 0.000767525 RMS 0.000338311 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000555054 RMS 0.000176479 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 588 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01403 0.05348 0.05373 0.05381 0.15983 Eigenvalues --- 0.16000 0.16000 0.16000 0.16112 0.16736 Eigenvalues --- 0.28300 0.34631 0.34636 0.34636 0.34636 Eigenvalues --- 0.34643 0.355761000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.29627315D-06 EMin= 1.40259969D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00271472 RMS(Int)= 0.00000592 Iteration 2 RMS(Cart)= 0.00000577 RMS(Int)= 0.00000129 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000129 Iteration 1 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000075 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06487 -0.00001 0.00000 0.00000 0.00000 2.06487 R2 2.88965 -0.00001 0.00000 -0.00010 -0.00010 2.88955 R3 2.06428 0.00009 0.00000 0.00005 0.00005 2.06433 R4 2.06531 -0.00008 0.00000 -0.00003 -0.00003 2.06528 R5 2.06486 -0.00001 0.00000 0.00000 0.00000 2.06487 R6 2.06428 0.00009 0.00000 0.00005 0.00005 2.06433 R7 2.06531 -0.00008 0.00000 -0.00003 -0.00003 2.06528 A1 1.94432 -0.00005 0.00000 -0.00007 -0.00007 1.94424 A2 1.87997 -0.00016 0.00000 0.00250 0.00249 1.88247 A3 1.87277 0.00019 0.00000 -0.00245 -0.00245 1.87032 A4 1.94462 -0.00001 0.00000 0.00136 0.00136 1.94598 A5 1.94218 0.00005 0.00000 -0.00138 -0.00138 1.94081 A6 1.87653 -0.00001 0.00000 0.00003 0.00003 1.87656 A7 1.94431 -0.00005 0.00000 -0.00007 -0.00007 1.94424 A8 1.94463 -0.00001 0.00000 0.00136 0.00136 1.94599 A9 1.94218 0.00005 0.00000 -0.00138 -0.00138 1.94080 A10 1.87998 -0.00016 0.00000 0.00250 0.00249 1.88247 A11 1.87277 0.00019 0.00000 -0.00245 -0.00245 1.87032 A12 1.87653 -0.00001 0.00000 0.00003 0.00003 1.87656 D1 -1.16065 0.00056 0.00000 0.00000 0.00000 -1.16065 D2 0.93929 0.00031 0.00000 0.00406 0.00406 0.94335 D3 3.03341 0.00032 0.00000 0.00408 0.00408 3.03749 D4 0.93929 0.00031 0.00000 0.00406 0.00406 0.94335 D5 3.03923 0.00006 0.00000 0.00812 0.00812 3.04735 D6 -1.14984 0.00007 0.00000 0.00814 0.00814 -1.14170 D7 3.03340 0.00032 0.00000 0.00408 0.00408 3.03748 D8 -1.14984 0.00007 0.00000 0.00814 0.00814 -1.14170 D9 0.94427 0.00008 0.00000 0.00816 0.00816 0.95243 Item Value Threshold Converged? Maximum Force 0.000127 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.006236 0.001800 NO RMS Displacement 0.002715 0.001200 NO Predicted change in Energy=-2.652295D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.681694 -0.554690 1.737158 2 6 0 0.005660 0.002054 1.095648 3 6 0 1.425505 -0.002055 1.663208 4 1 0 1.481249 0.554692 2.601760 5 1 0 -0.381283 1.018404 0.992533 6 1 0 -0.026364 -0.463981 0.107611 7 1 0 1.776909 -1.018403 1.855237 8 1 0 2.129779 0.463981 0.969496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092682 0.000000 3 C 2.179715 1.529085 0.000000 4 H 2.580036 2.179712 1.092682 0.000000 5 H 1.766165 1.092394 2.180739 2.504728 0.000000 6 H 1.758723 1.092900 2.177425 3.087291 1.762531 7 H 2.504735 2.180741 1.092394 1.766165 3.090410 8 H 3.087292 2.177423 1.092899 1.758722 2.571643 6 7 8 6 H 0.000000 7 H 2.571648 0.000000 8 H 2.500583 1.762532 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7146662 19.9608426 19.9387710 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.2014605398 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000263 0.000813 0.000657 Rot= 1.000000 -0.000068 0.000000 0.000170 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8582616945 A.U. after 6 cycles NFock= 6 Conv=0.33D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000205589 0.000851909 0.000518774 2 6 0.000203848 -0.001296727 -0.000518992 3 6 0.000210101 0.001296725 -0.000516573 4 1 -0.000208544 -0.000851900 0.000517470 5 1 -0.000000129 -0.000000305 -0.000000506 6 1 -0.000000496 0.000000669 -0.000000002 7 1 0.000000485 0.000000304 -0.000000373 8 1 0.000000324 -0.000000676 0.000000201 ------------------------------------------------------------------- Cartesian Forces: Max 0.001296727 RMS 0.000502454 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000804524 RMS 0.000237182 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 588 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.65D-06 DEPred=-2.65D-06 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 1.91D-02 DXNew= 5.0454D-01 5.7162D-02 Trust test= 9.99D-01 RLast= 1.91D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01404 0.05334 0.05373 0.05395 0.15981 Eigenvalues --- 0.16000 0.16000 0.16000 0.16112 0.16736 Eigenvalues --- 0.28300 0.34631 0.34636 0.34636 0.34636 Eigenvalues --- 0.34643 0.355751000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.40355154D-02 Quartic linear search produced a step of 0.00056. Iteration 1 RMS(Cart)= 0.00000617 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06487 -0.00000 0.00000 -0.00000 -0.00000 2.06487 R2 2.88955 0.00000 -0.00000 0.00000 0.00000 2.88956 R3 2.06433 -0.00000 0.00000 -0.00000 -0.00000 2.06432 R4 2.06528 -0.00000 -0.00000 -0.00000 -0.00000 2.06528 R5 2.06487 -0.00000 0.00000 -0.00000 -0.00000 2.06487 R6 2.06433 -0.00000 0.00000 -0.00000 -0.00000 2.06432 R7 2.06528 -0.00000 -0.00000 -0.00000 -0.00000 2.06528 A1 1.94424 0.00000 -0.00000 0.00001 0.00001 1.94425 A2 1.88247 -0.00027 0.00000 -0.00000 0.00000 1.88247 A3 1.87032 0.00027 -0.00000 -0.00000 -0.00000 1.87031 A4 1.94598 -0.00014 0.00000 0.00000 0.00000 1.94598 A5 1.94081 0.00014 -0.00000 0.00000 0.00000 1.94081 A6 1.87656 -0.00000 0.00000 -0.00001 -0.00001 1.87655 A7 1.94424 0.00000 -0.00000 0.00001 0.00001 1.94425 A8 1.94599 -0.00014 0.00000 0.00000 0.00000 1.94599 A9 1.94080 0.00014 -0.00000 0.00000 0.00000 1.94081 A10 1.88247 -0.00027 0.00000 -0.00000 0.00000 1.88247 A11 1.87032 0.00027 -0.00000 -0.00000 -0.00000 1.87031 A12 1.87656 -0.00000 0.00000 -0.00001 -0.00001 1.87655 D1 -1.16065 0.00080 0.00000 0.00000 0.00000 -1.16065 D2 0.94335 0.00036 0.00000 0.00001 0.00001 0.94336 D3 3.03749 0.00036 0.00000 -0.00000 -0.00000 3.03749 D4 0.94335 0.00036 0.00000 0.00001 0.00001 0.94336 D5 3.04735 -0.00008 0.00000 0.00001 0.00002 3.04737 D6 -1.14170 -0.00008 0.00000 0.00000 0.00001 -1.14170 D7 3.03748 0.00036 0.00000 -0.00000 -0.00000 3.03748 D8 -1.14170 -0.00008 0.00000 0.00000 0.00001 -1.14170 D9 0.95243 -0.00008 0.00000 -0.00001 -0.00000 0.95243 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000016 0.001800 YES RMS Displacement 0.000006 0.001200 YES Predicted change in Energy=-2.475392D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0927 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5291 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0924 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0929 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0927 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0924 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0929 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.3968 -DE/DX = 0.0 ! ! A2 A(1,2,5) 107.8574 -DE/DX = -0.0003 ! ! A3 A(1,2,6) 107.1613 -DE/DX = 0.0003 ! ! A4 A(3,2,5) 111.4966 -DE/DX = -0.0001 ! ! A5 A(3,2,6) 111.2001 -DE/DX = 0.0001 ! ! A6 A(5,2,6) 107.5189 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.3966 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.4968 -DE/DX = -0.0001 ! ! A9 A(2,3,8) 111.1999 -DE/DX = 0.0001 ! ! A10 A(4,3,7) 107.8576 -DE/DX = -0.0003 ! ! A11 A(4,3,8) 107.1613 -DE/DX = 0.0003 ! ! A12 A(7,3,8) 107.519 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -66.5002 -DE/DX = 0.0008 ! ! D2 D(1,2,3,7) 54.0501 -DE/DX = 0.0004 ! ! D3 D(1,2,3,8) 174.0351 -DE/DX = 0.0004 ! ! D4 D(5,2,3,4) 54.05 -DE/DX = 0.0004 ! ! D5 D(5,2,3,7) 174.6003 -DE/DX = -0.0001 ! ! D6 D(5,2,3,8) -65.4147 -DE/DX = -0.0001 ! ! D7 D(6,2,3,4) 174.0349 -DE/DX = 0.0004 ! ! D8 D(6,2,3,7) -65.4148 -DE/DX = -0.0001 ! ! D9 D(6,2,3,8) 54.5702 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00073701 RMS(Int)= 0.00126621 Iteration 2 RMS(Cart)= 0.00000141 RMS(Int)= 0.00126621 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126621 Iteration 1 RMS(Cart)= 0.00043386 RMS(Int)= 0.00074572 Iteration 2 RMS(Cart)= 0.00025552 RMS(Int)= 0.00083109 Iteration 3 RMS(Cart)= 0.00015050 RMS(Int)= 0.00094658 Iteration 4 RMS(Cart)= 0.00008865 RMS(Int)= 0.00102990 Iteration 5 RMS(Cart)= 0.00005222 RMS(Int)= 0.00108299 Iteration 6 RMS(Cart)= 0.00003076 RMS(Int)= 0.00111545 Iteration 7 RMS(Cart)= 0.00001812 RMS(Int)= 0.00113494 Iteration 8 RMS(Cart)= 0.00001067 RMS(Int)= 0.00114654 Iteration 9 RMS(Cart)= 0.00000629 RMS(Int)= 0.00115341 Iteration 10 RMS(Cart)= 0.00000370 RMS(Int)= 0.00115748 Iteration 11 RMS(Cart)= 0.00000218 RMS(Int)= 0.00115988 Iteration 12 RMS(Cart)= 0.00000129 RMS(Int)= 0.00116129 Iteration 13 RMS(Cart)= 0.00000076 RMS(Int)= 0.00116213 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.681614 -0.552502 1.738932 2 6 0 0.005957 0.001050 1.094896 3 6 0 1.425808 -0.001051 1.662460 4 1 0 1.479969 0.552504 2.602990 5 1 0 -0.380917 1.017477 0.992289 6 1 0 -0.027111 -0.464849 0.106831 7 1 0 1.776812 -1.017477 1.854809 8 1 0 2.130858 0.464850 0.969446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092683 0.000000 3 C 2.179719 1.529088 0.000000 4 H 2.576835 2.179715 1.092682 0.000000 5 H 1.764293 1.092394 2.179629 2.504687 0.000000 6 H 1.760628 1.092899 2.178546 3.088221 1.762528 7 H 2.504693 2.179631 1.092393 1.764294 3.088814 8 H 3.088222 2.178544 1.092899 1.760627 2.571951 6 7 8 6 H 0.000000 7 H 2.571957 0.000000 8 H 2.503053 1.762529 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7143931 19.9551848 19.9442886 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.2013947519 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000315 -0.000935 -0.000787 Rot= 1.000000 0.000078 -0.000000 -0.000195 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8582754937 A.U. after 6 cycles NFock= 6 Conv=0.30D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000108961 0.000569988 0.000354804 2 6 0.000130182 -0.000673558 -0.000314661 3 6 0.000122618 0.000673573 -0.000317794 4 1 -0.000165509 -0.000569990 0.000332086 5 1 -0.000006269 0.000074098 -0.000171842 6 1 -0.000005740 -0.000108226 0.000135607 7 1 0.000123046 -0.000074105 -0.000120261 8 1 -0.000089366 0.000108220 0.000102060 ------------------------------------------------------------------- Cartesian Forces: Max 0.000673573 RMS 0.000302419 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000495201 RMS 0.000160251 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 589 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01404 0.05350 0.05373 0.05379 0.15984 Eigenvalues --- 0.16000 0.16000 0.16000 0.16111 0.16736 Eigenvalues --- 0.28300 0.34631 0.34636 0.34636 0.34636 Eigenvalues --- 0.34643 0.355751000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.28782122D-06 EMin= 1.40388476D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00271042 RMS(Int)= 0.00000590 Iteration 2 RMS(Cart)= 0.00000575 RMS(Int)= 0.00000129 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000129 Iteration 1 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000075 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06487 -0.00001 0.00000 0.00000 0.00000 2.06487 R2 2.88956 -0.00001 0.00000 -0.00010 -0.00010 2.88946 R3 2.06432 0.00009 0.00000 0.00005 0.00005 2.06437 R4 2.06528 -0.00008 0.00000 -0.00003 -0.00003 2.06525 R5 2.06487 -0.00001 0.00000 0.00000 0.00000 2.06487 R6 2.06432 0.00009 0.00000 0.00005 0.00005 2.06437 R7 2.06528 -0.00008 0.00000 -0.00003 -0.00003 2.06525 A1 1.94424 -0.00005 0.00000 -0.00007 -0.00007 1.94417 A2 1.87956 -0.00014 0.00000 0.00249 0.00249 1.88205 A3 1.87326 0.00017 0.00000 -0.00245 -0.00245 1.87081 A4 1.94442 -0.00000 0.00000 0.00136 0.00136 1.94578 A5 1.94237 0.00004 0.00000 -0.00137 -0.00137 1.94100 A6 1.87655 -0.00001 0.00000 0.00003 0.00003 1.87658 A7 1.94424 -0.00005 0.00000 -0.00007 -0.00007 1.94417 A8 1.94443 -0.00000 0.00000 0.00136 0.00136 1.94579 A9 1.94237 0.00004 0.00000 -0.00137 -0.00137 1.94099 A10 1.87956 -0.00014 0.00000 0.00249 0.00249 1.88205 A11 1.87326 0.00017 0.00000 -0.00245 -0.00245 1.87081 A12 1.87656 -0.00001 0.00000 0.00002 0.00003 1.87658 D1 -1.15192 0.00050 0.00000 0.00000 0.00000 -1.15192 D2 0.94730 0.00028 0.00000 0.00405 0.00405 0.95136 D3 3.04144 0.00029 0.00000 0.00407 0.00407 3.04551 D4 0.94730 0.00028 0.00000 0.00405 0.00405 0.95136 D5 3.04653 0.00006 0.00000 0.00811 0.00811 3.05464 D6 -1.14252 0.00007 0.00000 0.00813 0.00813 -1.13439 D7 3.04144 0.00029 0.00000 0.00407 0.00407 3.04551 D8 -1.14252 0.00007 0.00000 0.00813 0.00813 -1.13440 D9 0.95161 0.00008 0.00000 0.00815 0.00815 0.95976 Item Value Threshold Converged? Maximum Force 0.000127 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.006234 0.001800 NO RMS Displacement 0.002710 0.001200 NO Predicted change in Energy=-2.647763D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.682366 -0.551189 1.739380 2 6 0 0.005733 0.001923 1.095528 3 6 0 1.425534 -0.001924 1.663071 4 1 0 1.480205 0.551190 2.603834 5 1 0 -0.379819 1.018474 0.988990 6 1 0 -0.027067 -0.467454 0.109116 7 1 0 1.778290 -1.018474 1.851661 8 1 0 2.129250 0.467455 0.971071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092685 0.000000 3 C 2.179624 1.529037 0.000000 4 H 2.576671 2.179621 1.092684 0.000000 5 H 1.765917 1.092417 2.180573 2.507142 0.000000 6 H 1.759031 1.092886 2.177508 3.087575 1.762553 7 H 2.507148 2.180574 1.092417 1.765917 3.090435 8 H 3.087576 2.177506 1.092885 1.759030 2.568924 6 7 8 6 H 0.000000 7 H 2.568929 0.000000 8 H 2.503342 1.762554 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7123082 19.9611569 19.9408045 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.2020233583 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000261 0.000814 0.000653 Rot= 1.000000 -0.000068 0.000000 0.000170 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8582781397 A.U. after 6 cycles NFock= 6 Conv=0.32D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000189018 0.000790341 0.000476660 2 6 0.000187392 -0.001202938 -0.000476850 3 6 0.000192974 0.001202937 -0.000474701 4 1 -0.000191519 -0.000790345 0.000475543 5 1 -0.000000123 -0.000000302 -0.000000483 6 1 -0.000000480 0.000000647 0.000000008 7 1 0.000000471 0.000000301 -0.000000378 8 1 0.000000302 -0.000000640 0.000000201 ------------------------------------------------------------------- Cartesian Forces: Max 0.001202938 RMS 0.000465217 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000744252 RMS 0.000219417 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 589 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.65D-06 DEPred=-2.65D-06 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 1.90D-02 DXNew= 5.0454D-01 5.7090D-02 Trust test= 9.99D-01 RLast= 1.90D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01405 0.05337 0.05373 0.05393 0.15982 Eigenvalues --- 0.16000 0.16000 0.16000 0.16110 0.16736 Eigenvalues --- 0.28301 0.34631 0.34636 0.34636 0.34636 Eigenvalues --- 0.34643 0.355751000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.40474793D-02 Quartic linear search produced a step of 0.00057. Iteration 1 RMS(Cart)= 0.00000588 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06487 -0.00000 0.00000 -0.00000 -0.00000 2.06487 R2 2.88946 0.00000 -0.00000 0.00000 0.00000 2.88947 R3 2.06437 -0.00000 0.00000 -0.00000 -0.00000 2.06437 R4 2.06525 -0.00000 -0.00000 -0.00000 -0.00000 2.06525 R5 2.06487 -0.00000 0.00000 -0.00000 -0.00000 2.06487 R6 2.06437 -0.00000 0.00000 -0.00000 -0.00000 2.06437 R7 2.06525 -0.00000 -0.00000 -0.00000 -0.00000 2.06525 A1 1.94417 0.00000 -0.00000 0.00001 0.00001 1.94418 A2 1.88205 -0.00025 0.00000 -0.00000 0.00000 1.88205 A3 1.87081 0.00025 -0.00000 -0.00000 -0.00000 1.87080 A4 1.94578 -0.00013 0.00000 0.00000 0.00000 1.94579 A5 1.94100 0.00013 -0.00000 0.00000 0.00000 1.94100 A6 1.87658 -0.00000 0.00000 -0.00001 -0.00001 1.87657 A7 1.94417 0.00000 -0.00000 0.00001 0.00001 1.94417 A8 1.94579 -0.00013 0.00000 0.00000 0.00000 1.94579 A9 1.94099 0.00013 -0.00000 0.00000 0.00000 1.94100 A10 1.88205 -0.00025 0.00000 -0.00000 0.00000 1.88205 A11 1.87081 0.00025 -0.00000 -0.00000 -0.00000 1.87080 A12 1.87658 -0.00000 0.00000 -0.00001 -0.00001 1.87657 D1 -1.15192 0.00074 0.00000 0.00000 0.00000 -1.15192 D2 0.95136 0.00034 0.00000 0.00001 0.00001 0.95137 D3 3.04551 0.00034 0.00000 -0.00000 -0.00000 3.04551 D4 0.95136 0.00034 0.00000 0.00001 0.00001 0.95137 D5 3.05464 -0.00007 0.00000 0.00001 0.00002 3.05465 D6 -1.13439 -0.00007 0.00000 0.00000 0.00001 -1.13439 D7 3.04551 0.00034 0.00000 -0.00000 -0.00000 3.04551 D8 -1.13440 -0.00007 0.00000 0.00000 0.00001 -1.13439 D9 0.95976 -0.00007 0.00000 -0.00001 -0.00000 0.95976 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000015 0.001800 YES RMS Displacement 0.000006 0.001200 YES Predicted change in Energy=-2.292082D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0927 -DE/DX = 0.0 ! ! R2 R(2,3) 1.529 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0924 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0929 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0927 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0924 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0929 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.3927 -DE/DX = 0.0 ! ! A2 A(1,2,5) 107.8335 -DE/DX = -0.0002 ! ! A3 A(1,2,6) 107.1893 -DE/DX = 0.0003 ! ! A4 A(3,2,5) 111.4852 -DE/DX = -0.0001 ! ! A5 A(3,2,6) 111.2109 -DE/DX = 0.0001 ! ! A6 A(5,2,6) 107.5201 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.3925 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.4854 -DE/DX = -0.0001 ! ! A9 A(2,3,8) 111.2108 -DE/DX = 0.0001 ! ! A10 A(4,3,7) 107.8336 -DE/DX = -0.0002 ! ! A11 A(4,3,8) 107.1893 -DE/DX = 0.0003 ! ! A12 A(7,3,8) 107.5203 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -66.0002 -DE/DX = 0.0007 ! ! D2 D(1,2,3,7) 54.5089 -DE/DX = 0.0003 ! ! D3 D(1,2,3,8) 174.4952 -DE/DX = 0.0003 ! ! D4 D(5,2,3,4) 54.5088 -DE/DX = 0.0003 ! ! D5 D(5,2,3,7) 175.0178 -DE/DX = -0.0001 ! ! D6 D(5,2,3,8) -64.9959 -DE/DX = -0.0001 ! ! D7 D(6,2,3,4) 174.4949 -DE/DX = 0.0003 ! ! D8 D(6,2,3,7) -64.9961 -DE/DX = -0.0001 ! ! D9 D(6,2,3,8) 54.9902 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00073627 RMS(Int)= 0.00126623 Iteration 2 RMS(Cart)= 0.00000141 RMS(Int)= 0.00126623 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126623 Iteration 1 RMS(Cart)= 0.00043344 RMS(Int)= 0.00074575 Iteration 2 RMS(Cart)= 0.00025528 RMS(Int)= 0.00083112 Iteration 3 RMS(Cart)= 0.00015036 RMS(Int)= 0.00094662 Iteration 4 RMS(Cart)= 0.00008857 RMS(Int)= 0.00102994 Iteration 5 RMS(Cart)= 0.00005217 RMS(Int)= 0.00108304 Iteration 6 RMS(Cart)= 0.00003074 RMS(Int)= 0.00111550 Iteration 7 RMS(Cart)= 0.00001811 RMS(Int)= 0.00113499 Iteration 8 RMS(Cart)= 0.00001067 RMS(Int)= 0.00114660 Iteration 9 RMS(Cart)= 0.00000628 RMS(Int)= 0.00115348 Iteration 10 RMS(Cart)= 0.00000370 RMS(Int)= 0.00115754 Iteration 11 RMS(Cart)= 0.00000218 RMS(Int)= 0.00115994 Iteration 12 RMS(Cart)= 0.00000128 RMS(Int)= 0.00116136 Iteration 13 RMS(Cart)= 0.00000076 RMS(Int)= 0.00116219 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.682286 -0.548994 1.741142 2 6 0 0.006028 0.000917 1.094782 3 6 0 1.425835 -0.000918 1.662327 4 1 0 1.478932 0.548995 2.605055 5 1 0 -0.379457 1.017545 0.988747 6 1 0 -0.027809 -0.468325 0.108341 7 1 0 1.778196 -1.017545 1.851236 8 1 0 2.130322 0.468326 0.971021 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092685 0.000000 3 C 2.179627 1.529040 0.000000 4 H 2.573478 2.179624 1.092685 0.000000 5 H 1.764043 1.092417 2.179463 2.507110 0.000000 6 H 1.760934 1.092885 2.178629 3.088493 1.762550 7 H 2.507116 2.179464 1.092417 1.764043 3.088842 8 H 3.088494 2.178627 1.092885 1.760933 2.569231 6 7 8 6 H 0.000000 7 H 2.569237 0.000000 8 H 2.505806 1.762551 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7120774 19.9555199 19.9463016 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.2019604971 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000313 -0.000938 -0.000782 Rot= 1.000000 0.000078 -0.000000 -0.000196 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8582906597 A.U. after 6 cycles NFock= 6 Conv=0.31D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000093038 0.000507520 0.000313935 2 6 0.000113821 -0.000578377 -0.000274122 3 6 0.000106528 0.000578392 -0.000277152 4 1 -0.000148874 -0.000507535 0.000291510 5 1 -0.000006337 0.000073544 -0.000172106 6 1 -0.000005884 -0.000107637 0.000135949 7 1 0.000123284 -0.000073552 -0.000120424 8 1 -0.000089501 0.000107645 0.000102410 ------------------------------------------------------------------- Cartesian Forces: Max 0.000578392 RMS 0.000266553 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000434929 RMS 0.000144244 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 590 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01405 0.05353 0.05373 0.05377 0.15984 Eigenvalues --- 0.16000 0.16000 0.16000 0.16110 0.16736 Eigenvalues --- 0.28301 0.34631 0.34636 0.34636 0.34636 Eigenvalues --- 0.34643 0.355751000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.27996596D-06 EMin= 1.40507967D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00270638 RMS(Int)= 0.00000588 Iteration 2 RMS(Cart)= 0.00000573 RMS(Int)= 0.00000129 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000129 Iteration 1 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000075 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06488 -0.00001 0.00000 0.00000 0.00000 2.06488 R2 2.88947 -0.00001 0.00000 -0.00009 -0.00009 2.88938 R3 2.06437 0.00009 0.00000 0.00004 0.00004 2.06441 R4 2.06525 -0.00008 0.00000 -0.00003 -0.00003 2.06523 R5 2.06487 -0.00001 0.00000 0.00000 0.00000 2.06488 R6 2.06437 0.00009 0.00000 0.00004 0.00004 2.06441 R7 2.06525 -0.00008 0.00000 -0.00003 -0.00003 2.06523 A1 1.94417 -0.00005 0.00000 -0.00007 -0.00007 1.94410 A2 1.87914 -0.00012 0.00000 0.00249 0.00249 1.88163 A3 1.87374 0.00015 0.00000 -0.00245 -0.00245 1.87130 A4 1.94423 0.00001 0.00000 0.00136 0.00136 1.94559 A5 1.94256 0.00003 0.00000 -0.00137 -0.00137 1.94119 A6 1.87658 -0.00001 0.00000 0.00002 0.00002 1.87660 A7 1.94417 -0.00005 0.00000 -0.00007 -0.00007 1.94410 A8 1.94423 0.00001 0.00000 0.00136 0.00136 1.94559 A9 1.94256 0.00003 0.00000 -0.00137 -0.00137 1.94119 A10 1.87914 -0.00012 0.00000 0.00249 0.00248 1.88163 A11 1.87374 0.00015 0.00000 -0.00245 -0.00245 1.87130 A12 1.87658 -0.00001 0.00000 0.00002 0.00002 1.87660 D1 -1.14320 0.00043 0.00000 0.00000 0.00000 -1.14319 D2 0.95531 0.00025 0.00000 0.00405 0.00405 0.95936 D3 3.04947 0.00026 0.00000 0.00407 0.00407 3.05354 D4 0.95531 0.00025 0.00000 0.00405 0.00405 0.95936 D5 3.05382 0.00007 0.00000 0.00810 0.00810 3.06191 D6 -1.13521 0.00008 0.00000 0.00812 0.00812 -1.12709 D7 3.04946 0.00026 0.00000 0.00407 0.00407 3.05353 D8 -1.13521 0.00008 0.00000 0.00812 0.00812 -1.12710 D9 0.95894 0.00009 0.00000 0.00814 0.00814 0.96708 Item Value Threshold Converged? Maximum Force 0.000127 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.006233 0.001800 NO RMS Displacement 0.002706 0.001200 NO Predicted change in Energy=-2.643525D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.683037 -0.547678 1.741586 2 6 0 0.005805 0.001791 1.095408 3 6 0 1.425565 -0.001792 1.662935 4 1 0 1.479170 0.547679 2.605894 5 1 0 -0.378361 1.018528 0.985449 6 1 0 -0.027776 -0.470918 0.110631 7 1 0 1.779675 -1.018527 1.848091 8 1 0 2.128720 0.470918 0.972657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092687 0.000000 3 C 2.179536 1.528993 0.000000 4 H 2.573320 2.179534 1.092686 0.000000 5 H 1.765664 1.092441 2.180410 2.509574 0.000000 6 H 1.759338 1.092871 2.177597 3.087841 1.762573 7 H 2.509580 2.180412 1.092441 1.765665 3.090447 8 H 3.087842 2.177595 1.092871 1.759338 2.566222 6 7 8 6 H 0.000000 7 H 2.566227 0.000000 8 H 2.506116 1.762573 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7101360 19.9613782 19.9427463 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.2025418590 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000259 0.000815 0.000648 Rot= 1.000000 -0.000068 0.000000 0.000170 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8582933016 A.U. after 6 cycles NFock= 6 Conv=0.32D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000172535 0.000727980 0.000434813 2 6 0.000171016 -0.001107953 -0.000434980 3 6 0.000175976 0.001107951 -0.000433081 4 1 -0.000174614 -0.000727998 0.000433871 5 1 -0.000000116 -0.000000299 -0.000000459 6 1 -0.000000464 0.000000625 0.000000019 7 1 0.000000457 0.000000296 -0.000000384 8 1 0.000000280 -0.000000603 0.000000200 ------------------------------------------------------------------- Cartesian Forces: Max 0.001107953 RMS 0.000427668 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000683590 RMS 0.000201537 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 590 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.64D-06 DEPred=-2.64D-06 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 1.90D-02 DXNew= 5.0454D-01 5.7023D-02 Trust test= 9.99D-01 RLast= 1.90D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01406 0.05339 0.05374 0.05391 0.15983 Eigenvalues --- 0.16000 0.16000 0.16000 0.16109 0.16736 Eigenvalues --- 0.28302 0.34631 0.34636 0.34636 0.34636 Eigenvalues --- 0.34643 0.355741000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.40585331D-02 Quartic linear search produced a step of 0.00058. Iteration 1 RMS(Cart)= 0.00000559 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06488 -0.00000 0.00000 -0.00000 -0.00000 2.06488 R2 2.88938 0.00000 -0.00000 0.00000 0.00000 2.88938 R3 2.06441 -0.00000 0.00000 -0.00000 -0.00000 2.06441 R4 2.06523 -0.00000 -0.00000 -0.00000 -0.00000 2.06523 R5 2.06488 -0.00000 0.00000 -0.00000 -0.00000 2.06488 R6 2.06441 -0.00000 0.00000 -0.00000 -0.00000 2.06441 R7 2.06523 -0.00000 -0.00000 -0.00000 -0.00000 2.06523 A1 1.94410 0.00000 -0.00000 0.00001 0.00001 1.94411 A2 1.88163 -0.00023 0.00000 -0.00000 0.00000 1.88163 A3 1.87130 0.00023 -0.00000 -0.00000 -0.00000 1.87129 A4 1.94559 -0.00012 0.00000 0.00000 0.00000 1.94559 A5 1.94119 0.00012 -0.00000 0.00000 0.00000 1.94119 A6 1.87660 -0.00000 0.00000 -0.00001 -0.00001 1.87659 A7 1.94410 0.00000 -0.00000 0.00001 0.00001 1.94410 A8 1.94559 -0.00012 0.00000 0.00000 0.00000 1.94559 A9 1.94119 0.00012 -0.00000 0.00000 0.00000 1.94119 A10 1.88163 -0.00023 0.00000 -0.00000 0.00000 1.88163 A11 1.87130 0.00023 -0.00000 -0.00000 -0.00000 1.87129 A12 1.87660 -0.00000 0.00000 -0.00001 -0.00001 1.87659 D1 -1.14319 0.00068 0.00000 0.00000 0.00000 -1.14319 D2 0.95936 0.00031 0.00000 0.00000 0.00001 0.95937 D3 3.05354 0.00031 0.00000 -0.00000 -0.00000 3.05354 D4 0.95936 0.00031 0.00000 0.00000 0.00001 0.95937 D5 3.06191 -0.00007 0.00000 0.00001 0.00001 3.06193 D6 -1.12709 -0.00006 0.00000 0.00000 0.00001 -1.12709 D7 3.05353 0.00031 0.00000 -0.00000 -0.00000 3.05353 D8 -1.12710 -0.00006 0.00000 0.00000 0.00001 -1.12709 D9 0.96708 -0.00006 0.00000 -0.00001 -0.00000 0.96708 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000014 0.001800 YES RMS Displacement 0.000006 0.001200 YES Predicted change in Energy=-2.107315D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0927 -DE/DX = 0.0 ! ! R2 R(2,3) 1.529 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0924 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0929 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0927 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0924 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0929 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.3887 -DE/DX = 0.0 ! ! A2 A(1,2,5) 107.8092 -DE/DX = -0.0002 ! ! A3 A(1,2,6) 107.2174 -DE/DX = 0.0002 ! ! A4 A(3,2,5) 111.4739 -DE/DX = -0.0001 ! ! A5 A(3,2,6) 111.222 -DE/DX = 0.0001 ! ! A6 A(5,2,6) 107.5213 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.3885 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.474 -DE/DX = -0.0001 ! ! A9 A(2,3,8) 111.2219 -DE/DX = 0.0001 ! ! A10 A(4,3,7) 107.8093 -DE/DX = -0.0002 ! ! A11 A(4,3,8) 107.2174 -DE/DX = 0.0002 ! ! A12 A(7,3,8) 107.5214 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -65.5002 -DE/DX = 0.0007 ! ! D2 D(1,2,3,7) 54.9674 -DE/DX = 0.0003 ! ! D3 D(1,2,3,8) 174.9549 -DE/DX = 0.0003 ! ! D4 D(5,2,3,4) 54.9673 -DE/DX = 0.0003 ! ! D5 D(5,2,3,7) 175.4348 -DE/DX = -0.0001 ! ! D6 D(5,2,3,8) -64.5777 -DE/DX = -0.0001 ! ! D7 D(6,2,3,4) 174.9547 -DE/DX = 0.0003 ! ! D8 D(6,2,3,7) -64.5778 -DE/DX = -0.0001 ! ! D9 D(6,2,3,8) 55.4097 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00073554 RMS(Int)= 0.00126625 Iteration 2 RMS(Cart)= 0.00000142 RMS(Int)= 0.00126625 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126625 Iteration 1 RMS(Cart)= 0.00043302 RMS(Int)= 0.00074578 Iteration 2 RMS(Cart)= 0.00025504 RMS(Int)= 0.00083115 Iteration 3 RMS(Cart)= 0.00015022 RMS(Int)= 0.00094665 Iteration 4 RMS(Cart)= 0.00008849 RMS(Int)= 0.00102998 Iteration 5 RMS(Cart)= 0.00005213 RMS(Int)= 0.00108309 Iteration 6 RMS(Cart)= 0.00003071 RMS(Int)= 0.00111555 Iteration 7 RMS(Cart)= 0.00001809 RMS(Int)= 0.00113505 Iteration 8 RMS(Cart)= 0.00001066 RMS(Int)= 0.00114666 Iteration 9 RMS(Cart)= 0.00000628 RMS(Int)= 0.00115353 Iteration 10 RMS(Cart)= 0.00000370 RMS(Int)= 0.00115760 Iteration 11 RMS(Cart)= 0.00000218 RMS(Int)= 0.00116000 Iteration 12 RMS(Cart)= 0.00000128 RMS(Int)= 0.00116142 Iteration 13 RMS(Cart)= 0.00000076 RMS(Int)= 0.00116225 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.682956 -0.545476 1.743337 2 6 0 0.006098 0.000782 1.094667 3 6 0 1.425864 -0.000783 1.662196 4 1 0 1.477905 0.545478 2.607106 5 1 0 -0.378004 1.017596 0.985207 6 1 0 -0.028513 -0.471792 0.109861 7 1 0 1.779583 -1.017596 1.847670 8 1 0 2.129785 0.471793 0.972607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092687 0.000000 3 C 2.179540 1.528996 0.000000 4 H 2.570135 2.179537 1.092687 0.000000 5 H 1.763789 1.092440 2.179300 2.509552 0.000000 6 H 1.761240 1.092871 2.178717 3.088748 1.762569 7 H 2.509557 2.179302 1.092440 1.763789 3.088855 8 H 3.088749 2.178715 1.092870 1.761239 2.566528 6 7 8 6 H 0.000000 7 H 2.566533 0.000000 8 H 2.508572 1.762570 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7099479 19.9557624 19.9482224 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.2024819413 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000311 -0.000941 -0.000777 Rot= 1.000000 0.000079 -0.000000 -0.000196 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8583045341 A.U. after 6 cycles NFock= 6 Conv=0.31D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000077208 0.000444270 0.000273339 2 6 0.000097535 -0.000482020 -0.000233858 3 6 0.000090573 0.000482034 -0.000236759 4 1 -0.000132358 -0.000444298 0.000251197 5 1 -0.000006402 0.000072989 -0.000172371 6 1 -0.000006026 -0.000107049 0.000136287 7 1 0.000123521 -0.000072998 -0.000120591 8 1 -0.000089634 0.000107073 0.000102756 ------------------------------------------------------------------- Cartesian Forces: Max 0.000482034 RMS 0.000230901 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000374272 RMS 0.000128602 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 591 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01406 0.05356 0.05373 0.05375 0.15985 Eigenvalues --- 0.16000 0.16000 0.16000 0.16108 0.16736 Eigenvalues --- 0.28302 0.34631 0.34636 0.34636 0.34636 Eigenvalues --- 0.34643 0.355741000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.27270670D-06 EMin= 1.40618346D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00270259 RMS(Int)= 0.00000586 Iteration 2 RMS(Cart)= 0.00000572 RMS(Int)= 0.00000128 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000128 Iteration 1 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000075 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06488 -0.00001 0.00000 0.00000 0.00000 2.06488 R2 2.88938 -0.00001 0.00000 -0.00008 -0.00008 2.88930 R3 2.06441 0.00009 0.00000 0.00004 0.00004 2.06446 R4 2.06523 -0.00008 0.00000 -0.00003 -0.00003 2.06520 R5 2.06488 -0.00001 0.00000 0.00000 0.00000 2.06488 R6 2.06441 0.00009 0.00000 0.00004 0.00004 2.06446 R7 2.06523 -0.00008 0.00000 -0.00003 -0.00003 2.06520 A1 1.94410 -0.00005 0.00000 -0.00007 -0.00007 1.94403 A2 1.87871 -0.00010 0.00000 0.00248 0.00248 1.88120 A3 1.87423 0.00012 0.00000 -0.00244 -0.00245 1.87179 A4 1.94403 0.00002 0.00000 0.00136 0.00136 1.94539 A5 1.94275 0.00002 0.00000 -0.00137 -0.00137 1.94139 A6 1.87660 -0.00001 0.00000 0.00002 0.00002 1.87662 A7 1.94410 -0.00005 0.00000 -0.00007 -0.00007 1.94403 A8 1.94403 0.00002 0.00000 0.00136 0.00136 1.94539 A9 1.94275 0.00002 0.00000 -0.00137 -0.00137 1.94138 A10 1.87872 -0.00010 0.00000 0.00248 0.00248 1.88120 A11 1.87423 0.00012 0.00000 -0.00244 -0.00245 1.87179 A12 1.87660 -0.00001 0.00000 0.00002 0.00002 1.87662 D1 -1.13447 0.00037 0.00000 0.00000 0.00000 -1.13447 D2 0.96331 0.00022 0.00000 0.00404 0.00404 0.96736 D3 3.05749 0.00023 0.00000 0.00407 0.00407 3.06156 D4 0.96331 0.00022 0.00000 0.00404 0.00404 0.96736 D5 3.06110 0.00007 0.00000 0.00809 0.00809 3.06918 D6 -1.12791 0.00008 0.00000 0.00811 0.00811 -1.11980 D7 3.05749 0.00023 0.00000 0.00407 0.00407 3.06155 D8 -1.12791 0.00008 0.00000 0.00811 0.00811 -1.11980 D9 0.96627 0.00009 0.00000 0.00813 0.00813 0.97440 Item Value Threshold Converged? Maximum Force 0.000127 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.006232 0.001800 NO RMS Displacement 0.002703 0.001200 NO Predicted change in Energy=-2.639583D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.683705 -0.544158 1.743775 2 6 0 0.005874 0.001658 1.095289 3 6 0 1.425597 -0.001658 1.662801 4 1 0 1.478146 0.544159 2.607940 5 1 0 -0.376909 1.018565 0.981909 6 1 0 -0.028492 -0.474372 0.112156 7 1 0 1.781062 -1.018565 1.844526 8 1 0 2.128188 0.474373 0.974256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092688 0.000000 3 C 2.179454 1.528953 0.000000 4 H 2.569983 2.179451 1.092688 0.000000 5 H 1.765408 1.092464 2.180252 2.512024 0.000000 6 H 1.759646 1.092856 2.177690 3.088090 1.762590 7 H 2.512029 2.180253 1.092464 1.765408 3.090444 8 H 3.088091 2.177688 1.092856 1.759645 2.563535 6 7 8 6 H 0.000000 7 H 2.563540 0.000000 8 H 2.508905 1.762591 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7081508 19.9615066 19.9445952 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.2030158654 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000257 0.000816 0.000644 Rot= 1.000000 -0.000068 0.000000 0.000170 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8583071721 A.U. after 6 cycles NFock= 6 Conv=0.32D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000156150 0.000664859 0.000393262 2 6 0.000154728 -0.001011823 -0.000393408 3 6 0.000159120 0.001011822 -0.000391740 4 1 -0.000157842 -0.000664893 0.000392481 5 1 -0.000000109 -0.000000294 -0.000000434 6 1 -0.000000448 0.000000604 0.000000030 7 1 0.000000443 0.000000292 -0.000000391 8 1 0.000000257 -0.000000567 0.000000200 ------------------------------------------------------------------- Cartesian Forces: Max 0.001011823 RMS 0.000389828 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000622570 RMS 0.000183550 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 591 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.64D-06 DEPred=-2.64D-06 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 1.90D-02 DXNew= 5.0454D-01 5.6962D-02 Trust test= 9.99D-01 RLast= 1.90D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01407 0.05342 0.05373 0.05389 0.15984 Eigenvalues --- 0.16000 0.16000 0.16000 0.16108 0.16736 Eigenvalues --- 0.28302 0.34631 0.34636 0.34636 0.34636 Eigenvalues --- 0.34643 0.355741000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.40686667D-02 Quartic linear search produced a step of 0.00059. Iteration 1 RMS(Cart)= 0.00000531 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06488 -0.00000 0.00000 -0.00000 -0.00000 2.06488 R2 2.88930 0.00000 -0.00000 0.00000 0.00000 2.88931 R3 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R4 2.06520 -0.00000 -0.00000 -0.00000 -0.00000 2.06520 R5 2.06488 -0.00000 0.00000 -0.00000 -0.00000 2.06488 R6 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R7 2.06520 -0.00000 -0.00000 -0.00000 -0.00000 2.06520 A1 1.94403 0.00000 -0.00000 0.00001 0.00001 1.94404 A2 1.88120 -0.00021 0.00000 -0.00000 0.00000 1.88120 A3 1.87179 0.00021 -0.00000 -0.00000 -0.00000 1.87178 A4 1.94539 -0.00011 0.00000 0.00000 0.00000 1.94539 A5 1.94139 0.00011 -0.00000 0.00000 0.00000 1.94139 A6 1.87662 -0.00000 0.00000 -0.00001 -0.00001 1.87661 A7 1.94403 0.00000 -0.00000 0.00001 0.00001 1.94404 A8 1.94539 -0.00011 0.00000 0.00000 0.00000 1.94539 A9 1.94138 0.00011 -0.00000 0.00000 0.00000 1.94139 A10 1.88120 -0.00021 0.00000 -0.00000 0.00000 1.88120 A11 1.87179 0.00021 -0.00000 -0.00000 -0.00000 1.87178 A12 1.87662 -0.00000 0.00000 -0.00001 -0.00001 1.87661 D1 -1.13447 0.00062 0.00000 0.00000 0.00000 -1.13447 D2 0.96736 0.00028 0.00000 0.00000 0.00001 0.96737 D3 3.06156 0.00028 0.00000 -0.00000 -0.00000 3.06156 D4 0.96736 0.00028 0.00000 0.00000 0.00001 0.96737 D5 3.06918 -0.00006 0.00000 0.00001 0.00001 3.06920 D6 -1.11980 -0.00006 0.00000 0.00000 0.00001 -1.11980 D7 3.06155 0.00028 0.00000 -0.00000 -0.00000 3.06155 D8 -1.11980 -0.00006 0.00000 0.00000 0.00001 -1.11980 D9 0.97440 -0.00006 0.00000 -0.00001 -0.00000 0.97439 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000013 0.001800 YES RMS Displacement 0.000005 0.001200 YES Predicted change in Energy=-1.921188D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0927 -DE/DX = 0.0 ! ! R2 R(2,3) 1.529 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0925 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0929 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0927 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0925 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0929 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.3849 -DE/DX = 0.0 ! ! A2 A(1,2,5) 107.7846 -DE/DX = -0.0002 ! ! A3 A(1,2,6) 107.2455 -DE/DX = 0.0002 ! ! A4 A(3,2,5) 111.4626 -DE/DX = -0.0001 ! ! A5 A(3,2,6) 111.2333 -DE/DX = 0.0001 ! ! A6 A(5,2,6) 107.5222 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.3847 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.4627 -DE/DX = -0.0001 ! ! A9 A(2,3,8) 111.2331 -DE/DX = 0.0001 ! ! A10 A(4,3,7) 107.7847 -DE/DX = -0.0002 ! ! A11 A(4,3,8) 107.2455 -DE/DX = 0.0002 ! ! A12 A(7,3,8) 107.5223 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -65.0002 -DE/DX = 0.0006 ! ! D2 D(1,2,3,7) 55.4256 -DE/DX = 0.0003 ! ! D3 D(1,2,3,8) 175.4144 -DE/DX = 0.0003 ! ! D4 D(5,2,3,4) 55.4255 -DE/DX = 0.0003 ! ! D5 D(5,2,3,7) 175.8513 -DE/DX = -0.0001 ! ! D6 D(5,2,3,8) -64.1599 -DE/DX = -0.0001 ! ! D7 D(6,2,3,4) 175.4142 -DE/DX = 0.0003 ! ! D8 D(6,2,3,7) -64.1601 -DE/DX = -0.0001 ! ! D9 D(6,2,3,8) 55.8287 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00073481 RMS(Int)= 0.00126626 Iteration 2 RMS(Cart)= 0.00000142 RMS(Int)= 0.00126626 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126626 Iteration 1 RMS(Cart)= 0.00043260 RMS(Int)= 0.00074580 Iteration 2 RMS(Cart)= 0.00025479 RMS(Int)= 0.00083117 Iteration 3 RMS(Cart)= 0.00015008 RMS(Int)= 0.00094668 Iteration 4 RMS(Cart)= 0.00008841 RMS(Int)= 0.00103002 Iteration 5 RMS(Cart)= 0.00005208 RMS(Int)= 0.00108313 Iteration 6 RMS(Cart)= 0.00003068 RMS(Int)= 0.00111560 Iteration 7 RMS(Cart)= 0.00001808 RMS(Int)= 0.00113510 Iteration 8 RMS(Cart)= 0.00001065 RMS(Int)= 0.00114671 Iteration 9 RMS(Cart)= 0.00000627 RMS(Int)= 0.00115359 Iteration 10 RMS(Cart)= 0.00000370 RMS(Int)= 0.00115766 Iteration 11 RMS(Cart)= 0.00000218 RMS(Int)= 0.00116006 Iteration 12 RMS(Cart)= 0.00000128 RMS(Int)= 0.00116147 Iteration 13 RMS(Cart)= 0.00000076 RMS(Int)= 0.00116231 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.683623 -0.541949 1.745514 2 6 0 0.006165 0.000646 1.094552 3 6 0 1.425894 -0.000647 1.662067 4 1 0 1.476888 0.541951 2.609144 5 1 0 -0.376556 1.017631 0.981669 6 1 0 -0.029225 -0.475249 0.111391 7 1 0 1.780973 -1.017630 1.844108 8 1 0 2.129246 0.475250 0.974206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092689 0.000000 3 C 2.179458 1.528955 0.000000 4 H 2.566808 2.179455 1.092688 0.000000 5 H 1.763530 1.092464 2.179141 2.512011 0.000000 6 H 1.761546 1.092856 2.178810 3.088987 1.762587 7 H 2.512016 2.179143 1.092463 1.763531 3.088854 8 H 3.088987 2.178808 1.092856 1.761545 2.563840 6 7 8 6 H 0.000000 7 H 2.563845 0.000000 8 H 2.511353 1.762588 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7080054 19.9559126 19.9500500 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.2029589092 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000309 -0.000943 -0.000772 Rot= 1.000000 0.000079 -0.000000 -0.000197 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8583171094 A.U. after 6 cycles NFock= 6 Conv=0.31D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000061482 0.000380273 0.000233044 2 6 0.000081333 -0.000384539 -0.000193895 3 6 0.000074764 0.000384551 -0.000196644 4 1 -0.000115975 -0.000380315 0.000211173 5 1 -0.000006463 0.000072433 -0.000172637 6 1 -0.000006167 -0.000106464 0.000136622 7 1 0.000123756 -0.000072443 -0.000120762 8 1 -0.000089767 0.000106503 0.000103099 ------------------------------------------------------------------- Cartesian Forces: Max 0.000384551 RMS 0.000195779 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000313261 RMS 0.000113538 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 592 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01407 0.05358 0.05373 0.05373 0.15986 Eigenvalues --- 0.16000 0.16000 0.16000 0.16107 0.16736 Eigenvalues --- 0.28302 0.34631 0.34636 0.34636 0.34636 Eigenvalues --- 0.34643 0.355741000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.26604317D-06 EMin= 1.40719514D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00269907 RMS(Int)= 0.00000585 Iteration 2 RMS(Cart)= 0.00000570 RMS(Int)= 0.00000128 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000128 Iteration 1 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000075 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06488 -0.00001 0.00000 0.00000 0.00000 2.06488 R2 2.88931 -0.00001 0.00000 -0.00007 -0.00007 2.88923 R3 2.06446 0.00009 0.00000 0.00004 0.00004 2.06450 R4 2.06520 -0.00008 0.00000 -0.00003 -0.00003 2.06517 R5 2.06488 -0.00001 0.00000 0.00000 0.00000 2.06488 R6 2.06446 0.00009 0.00000 0.00004 0.00004 2.06450 R7 2.06520 -0.00008 0.00000 -0.00003 -0.00003 2.06517 A1 1.94403 -0.00005 0.00000 -0.00006 -0.00007 1.94397 A2 1.87828 -0.00008 0.00000 0.00248 0.00248 1.88076 A3 1.87472 0.00010 0.00000 -0.00244 -0.00244 1.87228 A4 1.94383 0.00003 0.00000 0.00136 0.00136 1.94519 A5 1.94295 0.00001 0.00000 -0.00136 -0.00136 1.94159 A6 1.87661 -0.00001 0.00000 0.00002 0.00002 1.87663 A7 1.94403 -0.00005 0.00000 -0.00006 -0.00007 1.94396 A8 1.94383 0.00003 0.00000 0.00136 0.00136 1.94520 A9 1.94295 0.00001 0.00000 -0.00136 -0.00136 1.94158 A10 1.87828 -0.00008 0.00000 0.00248 0.00248 1.88076 A11 1.87472 0.00010 0.00000 -0.00244 -0.00244 1.87228 A12 1.87661 -0.00001 0.00000 0.00002 0.00002 1.87663 D1 -1.12574 0.00031 0.00000 0.00000 0.00000 -1.12574 D2 0.97131 0.00020 0.00000 0.00404 0.00404 0.97535 D3 3.06551 0.00021 0.00000 0.00406 0.00406 3.06957 D4 0.97131 0.00020 0.00000 0.00404 0.00404 0.97535 D5 3.06837 0.00008 0.00000 0.00808 0.00808 3.07645 D6 -1.12062 0.00009 0.00000 0.00810 0.00810 -1.11252 D7 3.06551 0.00021 0.00000 0.00406 0.00406 3.06957 D8 -1.12062 0.00009 0.00000 0.00810 0.00810 -1.11252 D9 0.97358 0.00010 0.00000 0.00812 0.00812 0.98170 Item Value Threshold Converged? Maximum Force 0.000127 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.006232 0.001800 NO RMS Displacement 0.002699 0.001200 NO Predicted change in Energy=-2.635937D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.684371 -0.540628 1.745947 2 6 0 0.005941 0.001523 1.095169 3 6 0 1.425631 -0.001523 1.662668 4 1 0 1.477131 0.540630 2.609973 5 1 0 -0.375462 1.018586 0.978371 6 1 0 -0.029216 -0.477817 0.113691 7 1 0 1.782453 -1.018586 1.840966 8 1 0 2.127654 0.477818 0.975867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092690 0.000000 3 C 2.179376 1.528916 0.000000 4 H 2.566662 2.179374 1.092689 0.000000 5 H 1.765148 1.092487 2.180097 2.514492 0.000000 6 H 1.759952 1.092841 2.177789 3.088323 1.762606 7 H 2.514497 2.180099 1.092487 1.765148 3.090427 8 H 3.088324 2.177787 1.092840 1.759951 2.560865 6 7 8 6 H 0.000000 7 H 2.560869 0.000000 8 H 2.511707 1.762607 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7063533 19.9615427 19.9463504 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.2034452197 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000255 0.000817 0.000639 Rot= 1.000000 -0.000068 0.000000 0.000171 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8583197440 A.U. after 6 cycles NFock= 6 Conv=0.32D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000139872 0.000601015 0.000352035 2 6 0.000138540 -0.000914603 -0.000352164 3 6 0.000142418 0.000914601 -0.000350703 4 1 -0.000141214 -0.000601063 0.000351399 5 1 -0.000000102 -0.000000289 -0.000000409 6 1 -0.000000433 0.000000584 0.000000040 7 1 0.000000428 0.000000286 -0.000000398 8 1 0.000000235 -0.000000531 0.000000200 ------------------------------------------------------------------- Cartesian Forces: Max 0.000914603 RMS 0.000351716 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000561225 RMS 0.000165466 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 592 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.63D-06 DEPred=-2.64D-06 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 1.90D-02 DXNew= 5.0454D-01 5.6906D-02 Trust test= 9.99D-01 RLast= 1.90D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01408 0.05344 0.05373 0.05387 0.15985 Eigenvalues --- 0.16000 0.16000 0.16000 0.16107 0.16736 Eigenvalues --- 0.28303 0.34631 0.34636 0.34636 0.34636 Eigenvalues --- 0.34643 0.355741000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.40778691D-02 Quartic linear search produced a step of 0.00060. Iteration 1 RMS(Cart)= 0.00000503 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06488 -0.00000 0.00000 -0.00000 -0.00000 2.06488 R2 2.88923 0.00000 -0.00000 0.00000 0.00000 2.88924 R3 2.06450 -0.00000 0.00000 -0.00000 -0.00000 2.06450 R4 2.06517 -0.00000 -0.00000 -0.00000 -0.00000 2.06517 R5 2.06488 -0.00000 0.00000 -0.00000 -0.00000 2.06488 R6 2.06450 -0.00000 0.00000 -0.00000 -0.00000 2.06450 R7 2.06517 -0.00000 -0.00000 -0.00000 -0.00000 2.06517 A1 1.94397 0.00000 -0.00000 0.00001 0.00001 1.94397 A2 1.88076 -0.00019 0.00000 -0.00000 0.00000 1.88076 A3 1.87228 0.00019 -0.00000 -0.00000 -0.00000 1.87227 A4 1.94519 -0.00010 0.00000 0.00000 0.00000 1.94519 A5 1.94159 0.00010 -0.00000 0.00000 0.00000 1.94159 A6 1.87663 -0.00000 0.00000 -0.00001 -0.00001 1.87662 A7 1.94396 0.00000 -0.00000 0.00001 0.00001 1.94397 A8 1.94520 -0.00010 0.00000 0.00000 0.00000 1.94520 A9 1.94158 0.00010 -0.00000 0.00000 0.00000 1.94158 A10 1.88076 -0.00019 0.00000 -0.00000 0.00000 1.88076 A11 1.87228 0.00019 -0.00000 -0.00000 -0.00000 1.87227 A12 1.87663 -0.00000 0.00000 -0.00001 -0.00001 1.87663 D1 -1.12574 0.00056 0.00000 0.00000 0.00000 -1.12574 D2 0.97535 0.00025 0.00000 0.00000 0.00001 0.97536 D3 3.06957 0.00025 0.00000 -0.00000 -0.00000 3.06957 D4 0.97535 0.00025 0.00000 0.00000 0.00001 0.97536 D5 3.07645 -0.00005 0.00000 0.00001 0.00001 3.07646 D6 -1.11252 -0.00005 0.00000 0.00000 0.00001 -1.11251 D7 3.06957 0.00025 0.00000 -0.00000 -0.00000 3.06957 D8 -1.11252 -0.00005 0.00000 0.00000 0.00001 -1.11252 D9 0.98170 -0.00005 0.00000 -0.00001 -0.00000 0.98170 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000012 0.001800 YES RMS Displacement 0.000005 0.001200 YES Predicted change in Energy=-1.733798D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0927 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5289 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0925 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0928 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0927 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0925 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0928 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.3811 -DE/DX = 0.0 ! ! A2 A(1,2,5) 107.7597 -DE/DX = -0.0002 ! ! A3 A(1,2,6) 107.2736 -DE/DX = 0.0002 ! ! A4 A(3,2,5) 111.4514 -DE/DX = -0.0001 ! ! A5 A(3,2,6) 111.2447 -DE/DX = 0.0001 ! ! A6 A(5,2,6) 107.5231 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.381 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.4515 -DE/DX = -0.0001 ! ! A9 A(2,3,8) 111.2446 -DE/DX = 0.0001 ! ! A10 A(4,3,7) 107.7598 -DE/DX = -0.0002 ! ! A11 A(4,3,8) 107.2736 -DE/DX = 0.0002 ! ! A12 A(7,3,8) 107.5232 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -64.5002 -DE/DX = 0.0006 ! ! D2 D(1,2,3,7) 55.8836 -DE/DX = 0.0003 ! ! D3 D(1,2,3,8) 175.8736 -DE/DX = 0.0003 ! ! D4 D(5,2,3,4) 55.8836 -DE/DX = 0.0003 ! ! D5 D(5,2,3,7) 176.2673 -DE/DX = -0.0001 ! ! D6 D(5,2,3,8) -63.7426 -DE/DX = -0.0001 ! ! D7 D(6,2,3,4) 175.8734 -DE/DX = 0.0003 ! ! D8 D(6,2,3,7) -63.7428 -DE/DX = -0.0001 ! ! D9 D(6,2,3,8) 56.2473 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00073408 RMS(Int)= 0.00126627 Iteration 2 RMS(Cart)= 0.00000142 RMS(Int)= 0.00126627 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126627 Iteration 1 RMS(Cart)= 0.00043218 RMS(Int)= 0.00074583 Iteration 2 RMS(Cart)= 0.00025455 RMS(Int)= 0.00083120 Iteration 3 RMS(Cart)= 0.00014995 RMS(Int)= 0.00094672 Iteration 4 RMS(Cart)= 0.00008833 RMS(Int)= 0.00103006 Iteration 5 RMS(Cart)= 0.00005204 RMS(Int)= 0.00108318 Iteration 6 RMS(Cart)= 0.00003066 RMS(Int)= 0.00111565 Iteration 7 RMS(Cart)= 0.00001806 RMS(Int)= 0.00113515 Iteration 8 RMS(Cart)= 0.00001064 RMS(Int)= 0.00114676 Iteration 9 RMS(Cart)= 0.00000627 RMS(Int)= 0.00115364 Iteration 10 RMS(Cart)= 0.00000369 RMS(Int)= 0.00115771 Iteration 11 RMS(Cart)= 0.00000218 RMS(Int)= 0.00116011 Iteration 12 RMS(Cart)= 0.00000128 RMS(Int)= 0.00116153 Iteration 13 RMS(Cart)= 0.00000076 RMS(Int)= 0.00116236 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.684289 -0.538414 1.747674 2 6 0 0.006231 0.000508 1.094438 3 6 0 1.425926 -0.000509 1.661938 4 1 0 1.475881 0.538415 2.611168 5 1 0 -0.375114 1.017649 0.978132 6 1 0 -0.029943 -0.478698 0.112932 7 1 0 1.782366 -1.017649 1.840552 8 1 0 2.128705 0.478698 0.975818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092690 0.000000 3 C 2.179380 1.528919 0.000000 4 H 2.563496 2.179377 1.092690 0.000000 5 H 1.763268 1.092487 2.178986 2.514489 0.000000 6 H 1.761850 1.092840 2.178908 3.089208 1.762603 7 H 2.514494 2.178988 1.092486 1.763269 3.088839 8 H 3.089209 2.178907 1.092840 1.761850 2.561168 6 7 8 6 H 0.000000 7 H 2.561173 0.000000 8 H 2.514148 1.762604 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7062509 19.9559708 19.9517832 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.2033912394 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000307 -0.000946 -0.000767 Rot= 1.000000 0.000079 -0.000000 -0.000198 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8583283791 A.U. after 6 cycles NFock= 6 Conv=0.31D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000045870 0.000315564 0.000193079 2 6 0.000065226 -0.000285987 -0.000154261 3 6 0.000059115 0.000285998 -0.000156832 4 1 -0.000099736 -0.000315619 0.000171465 5 1 -0.000006520 0.000071877 -0.000172904 6 1 -0.000006306 -0.000105880 0.000136953 7 1 0.000123989 -0.000071887 -0.000120938 8 1 -0.000089899 0.000105934 0.000103438 ------------------------------------------------------------------- Cartesian Forces: Max 0.000315619 RMS 0.000161753 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000251928 RMS 0.000099377 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 593 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01408 0.05361 0.05371 0.05373 0.15987 Eigenvalues --- 0.16000 0.16000 0.16000 0.16106 0.16736 Eigenvalues --- 0.28303 0.34631 0.34636 0.34636 0.34636 Eigenvalues --- 0.34643 0.355741000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.25997593D-06 EMin= 1.40811359D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00269581 RMS(Int)= 0.00000583 Iteration 2 RMS(Cart)= 0.00000569 RMS(Int)= 0.00000128 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000128 Iteration 1 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000075 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06488 -0.00001 0.00000 0.00000 0.00000 2.06489 R2 2.88924 -0.00001 0.00000 -0.00007 -0.00007 2.88917 R3 2.06450 0.00009 0.00000 0.00004 0.00004 2.06454 R4 2.06517 -0.00008 0.00000 -0.00003 -0.00003 2.06514 R5 2.06488 -0.00001 0.00000 0.00000 0.00000 2.06489 R6 2.06450 0.00009 0.00000 0.00004 0.00004 2.06454 R7 2.06517 -0.00008 0.00000 -0.00003 -0.00003 2.06514 A1 1.94397 -0.00004 0.00000 -0.00006 -0.00006 1.94390 A2 1.87785 -0.00006 0.00000 0.00248 0.00248 1.88032 A3 1.87521 0.00008 0.00000 -0.00244 -0.00244 1.87277 A4 1.94363 0.00004 0.00000 0.00137 0.00136 1.94500 A5 1.94315 -0.00000 0.00000 -0.00136 -0.00136 1.94179 A6 1.87663 -0.00001 0.00000 0.00002 0.00002 1.87664 A7 1.94397 -0.00004 0.00000 -0.00006 -0.00006 1.94390 A8 1.94364 0.00004 0.00000 0.00137 0.00136 1.94500 A9 1.94315 -0.00000 0.00000 -0.00136 -0.00136 1.94179 A10 1.87785 -0.00006 0.00000 0.00248 0.00248 1.88032 A11 1.87521 0.00008 0.00000 -0.00244 -0.00244 1.87277 A12 1.87663 -0.00001 0.00000 0.00002 0.00002 1.87665 D1 -1.11702 0.00025 0.00000 0.00000 0.00000 -1.11701 D2 0.97931 0.00017 0.00000 0.00403 0.00404 0.98334 D3 3.07353 0.00018 0.00000 0.00406 0.00406 3.07759 D4 0.97931 0.00017 0.00000 0.00403 0.00404 0.98334 D5 3.07563 0.00009 0.00000 0.00807 0.00807 3.08370 D6 -1.11334 0.00009 0.00000 0.00809 0.00809 -1.10524 D7 3.07352 0.00018 0.00000 0.00406 0.00406 3.07758 D8 -1.11334 0.00009 0.00000 0.00809 0.00809 -1.10525 D9 0.98088 0.00010 0.00000 0.00812 0.00812 0.98900 Item Value Threshold Converged? Maximum Force 0.000127 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.006232 0.001800 NO RMS Displacement 0.002696 0.001200 NO Predicted change in Energy=-2.632587D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.685036 -0.537090 1.748102 2 6 0 0.006006 0.001386 1.095049 3 6 0 1.425666 -0.001387 1.662536 4 1 0 1.476127 0.537092 2.611992 5 1 0 -0.374022 1.018591 0.974834 6 1 0 -0.029946 -0.481254 0.115237 7 1 0 1.783848 -1.018590 1.837410 8 1 0 2.127118 0.481254 0.977490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092691 0.000000 3 C 2.179303 1.528883 0.000000 4 H 2.563357 2.179301 1.092690 0.000000 5 H 1.764884 1.092510 2.179947 2.516978 0.000000 6 H 1.760258 1.092825 2.177893 3.088539 1.762620 7 H 2.516983 2.179948 1.092510 1.764884 3.090396 8 H 3.088539 2.177891 1.092825 1.760257 2.558210 6 7 8 6 H 0.000000 7 H 2.558214 0.000000 8 H 2.514523 1.762621 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7047443 19.9614866 19.9480107 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.2038297783 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000254 0.000819 0.000635 Rot= 1.000000 -0.000068 0.000000 0.000171 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8583310105 A.U. after 6 cycles NFock= 6 Conv=0.32D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000123713 0.000536482 0.000311158 2 6 0.000122460 -0.000816345 -0.000311273 3 6 0.000125882 0.000816344 -0.000309998 4 1 -0.000124741 -0.000536546 0.000310652 5 1 -0.000000094 -0.000000283 -0.000000385 6 1 -0.000000419 0.000000563 0.000000051 7 1 0.000000412 0.000000280 -0.000000406 8 1 0.000000213 -0.000000496 0.000000200 ------------------------------------------------------------------- Cartesian Forces: Max 0.000816345 RMS 0.000313352 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000499586 RMS 0.000147296 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 593 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.63D-06 DEPred=-2.63D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.90D-02 DXNew= 5.0454D-01 5.6855D-02 Trust test= 1.00D+00 RLast= 1.90D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01409 0.05347 0.05373 0.05385 0.15985 Eigenvalues --- 0.16000 0.16000 0.16000 0.16106 0.16736 Eigenvalues --- 0.28303 0.34631 0.34636 0.34636 0.34636 Eigenvalues --- 0.34643 0.355731000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.40861303D-02 Quartic linear search produced a step of 0.00060. Iteration 1 RMS(Cart)= 0.00000475 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06489 -0.00000 0.00000 -0.00000 -0.00000 2.06489 R2 2.88917 0.00000 -0.00000 0.00000 0.00000 2.88918 R3 2.06454 -0.00000 0.00000 -0.00000 -0.00000 2.06454 R4 2.06514 -0.00000 -0.00000 -0.00000 -0.00000 2.06514 R5 2.06489 -0.00000 0.00000 -0.00000 -0.00000 2.06488 R6 2.06454 -0.00000 0.00000 -0.00000 -0.00000 2.06454 R7 2.06514 -0.00000 -0.00000 -0.00000 -0.00000 2.06514 A1 1.94390 0.00000 -0.00000 0.00001 0.00001 1.94391 A2 1.88032 -0.00017 0.00000 -0.00000 0.00000 1.88032 A3 1.87277 0.00017 -0.00000 -0.00000 -0.00000 1.87276 A4 1.94500 -0.00009 0.00000 0.00000 0.00000 1.94500 A5 1.94179 0.00009 -0.00000 0.00000 0.00000 1.94179 A6 1.87664 -0.00000 0.00000 -0.00001 -0.00001 1.87664 A7 1.94390 0.00000 -0.00000 0.00001 0.00001 1.94391 A8 1.94500 -0.00009 0.00000 0.00000 0.00000 1.94500 A9 1.94179 0.00009 -0.00000 0.00000 0.00000 1.94179 A10 1.88032 -0.00017 0.00000 -0.00000 0.00000 1.88032 A11 1.87277 0.00017 -0.00000 -0.00000 -0.00000 1.87276 A12 1.87665 -0.00000 0.00000 -0.00001 -0.00001 1.87664 D1 -1.11701 0.00050 0.00000 0.00000 0.00000 -1.11701 D2 0.98334 0.00023 0.00000 0.00000 0.00001 0.98335 D3 3.07759 0.00023 0.00000 -0.00000 0.00000 3.07759 D4 0.98334 0.00023 0.00000 0.00000 0.00001 0.98335 D5 3.08370 -0.00005 0.00000 0.00001 0.00001 3.08371 D6 -1.10524 -0.00005 0.00000 0.00000 0.00001 -1.10524 D7 3.07758 0.00023 0.00000 -0.00000 0.00000 3.07758 D8 -1.10525 -0.00005 0.00000 0.00000 0.00001 -1.10524 D9 0.98900 -0.00005 0.00000 -0.00001 -0.00000 0.98900 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000011 0.001800 YES RMS Displacement 0.000005 0.001200 YES Predicted change in Energy=-1.545244D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0927 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5289 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0925 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0928 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0927 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0925 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0928 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.3775 -DE/DX = 0.0 ! ! A2 A(1,2,5) 107.7345 -DE/DX = -0.0002 ! ! A3 A(1,2,6) 107.3017 -DE/DX = 0.0002 ! ! A4 A(3,2,5) 111.4402 -DE/DX = -0.0001 ! ! A5 A(3,2,6) 111.2563 -DE/DX = 0.0001 ! ! A6 A(5,2,6) 107.5238 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.3774 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.4403 -DE/DX = -0.0001 ! ! A9 A(2,3,8) 111.2562 -DE/DX = 0.0001 ! ! A10 A(4,3,7) 107.7346 -DE/DX = -0.0002 ! ! A11 A(4,3,8) 107.3017 -DE/DX = 0.0002 ! ! A12 A(7,3,8) 107.5239 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -64.0002 -DE/DX = 0.0005 ! ! D2 D(1,2,3,7) 56.3414 -DE/DX = 0.0002 ! ! D3 D(1,2,3,8) 176.3327 -DE/DX = 0.0002 ! ! D4 D(5,2,3,4) 56.3414 -DE/DX = 0.0002 ! ! D5 D(5,2,3,7) 176.683 -DE/DX = 0.0 ! ! D6 D(5,2,3,8) -63.3258 -DE/DX = 0.0 ! ! D7 D(6,2,3,4) 176.3325 -DE/DX = 0.0002 ! ! D8 D(6,2,3,7) -63.3259 -DE/DX = 0.0 ! ! D9 D(6,2,3,8) 56.6653 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00073335 RMS(Int)= 0.00126629 Iteration 2 RMS(Cart)= 0.00000142 RMS(Int)= 0.00126629 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126629 Iteration 1 RMS(Cart)= 0.00043176 RMS(Int)= 0.00074585 Iteration 2 RMS(Cart)= 0.00025431 RMS(Int)= 0.00083122 Iteration 3 RMS(Cart)= 0.00014981 RMS(Int)= 0.00094675 Iteration 4 RMS(Cart)= 0.00008825 RMS(Int)= 0.00103009 Iteration 5 RMS(Cart)= 0.00005199 RMS(Int)= 0.00108322 Iteration 6 RMS(Cart)= 0.00003063 RMS(Int)= 0.00111569 Iteration 7 RMS(Cart)= 0.00001804 RMS(Int)= 0.00113520 Iteration 8 RMS(Cart)= 0.00001063 RMS(Int)= 0.00114681 Iteration 9 RMS(Cart)= 0.00000626 RMS(Int)= 0.00115369 Iteration 10 RMS(Cart)= 0.00000369 RMS(Int)= 0.00115776 Iteration 11 RMS(Cart)= 0.00000217 RMS(Int)= 0.00116016 Iteration 12 RMS(Cart)= 0.00000128 RMS(Int)= 0.00116158 Iteration 13 RMS(Cart)= 0.00000075 RMS(Int)= 0.00116241 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.684952 -0.534869 1.749817 2 6 0 0.006294 0.000369 1.094323 3 6 0 1.425959 -0.000370 1.661812 4 1 0 1.474884 0.534870 2.613178 5 1 0 -0.373678 1.017652 0.974597 6 1 0 -0.030669 -0.482137 0.114482 7 1 0 1.783762 -1.017651 1.837001 8 1 0 2.128162 0.482137 0.977441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092691 0.000000 3 C 2.179307 1.528886 0.000000 4 H 2.560200 2.179305 1.092691 0.000000 5 H 1.763003 1.092510 2.178836 2.516984 0.000000 6 H 1.762155 1.092825 2.179012 3.089413 1.762617 7 H 2.516989 2.178837 1.092509 1.763003 3.088810 8 H 3.089414 2.179010 1.092824 1.762154 2.558513 6 7 8 6 H 0.000000 7 H 2.558517 0.000000 8 H 2.516957 1.762617 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7046851 19.9559375 19.9534211 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.2037787897 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000305 -0.000948 -0.000762 Rot= 1.000000 0.000079 -0.000000 -0.000198 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8583383372 A.U. after 6 cycles NFock= 6 Conv=0.31D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000030381 0.000250179 0.000153469 2 6 0.000049223 -0.000186418 -0.000114984 3 6 0.000043636 0.000186427 -0.000117350 4 1 -0.000083652 -0.000250246 0.000132099 5 1 -0.000006573 0.000071320 -0.000173173 6 1 -0.000006444 -0.000105299 0.000137282 7 1 0.000124220 -0.000071330 -0.000121117 8 1 -0.000090029 0.000105368 0.000103774 ------------------------------------------------------------------- Cartesian Forces: Max 0.000250246 RMS 0.000129939 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000190306 RMS 0.000086632 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 594 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01409 0.05363 0.05369 0.05373 0.15988 Eigenvalues --- 0.16000 0.16000 0.16000 0.16105 0.16736 Eigenvalues --- 0.28303 0.34631 0.34636 0.34636 0.34636 Eigenvalues --- 0.34643 0.355731000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.25450611D-06 EMin= 1.40893782D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00269282 RMS(Int)= 0.00000582 Iteration 2 RMS(Cart)= 0.00000568 RMS(Int)= 0.00000128 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000128 Iteration 1 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000075 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06489 -0.00001 0.00000 0.00000 0.00000 2.06489 R2 2.88918 -0.00001 0.00000 -0.00006 -0.00006 2.88912 R3 2.06454 0.00009 0.00000 0.00004 0.00004 2.06459 R4 2.06514 -0.00008 0.00000 -0.00003 -0.00003 2.06511 R5 2.06489 -0.00001 0.00000 0.00000 0.00000 2.06489 R6 2.06454 0.00009 0.00000 0.00004 0.00004 2.06459 R7 2.06514 -0.00008 0.00000 -0.00003 -0.00003 2.06511 A1 1.94391 -0.00004 0.00000 -0.00006 -0.00006 1.94384 A2 1.87741 -0.00004 0.00000 0.00248 0.00247 1.87988 A3 1.87570 0.00006 0.00000 -0.00244 -0.00244 1.87326 A4 1.94344 0.00005 0.00000 0.00137 0.00137 1.94481 A5 1.94335 -0.00001 0.00000 -0.00136 -0.00136 1.94199 A6 1.87664 -0.00001 0.00000 0.00001 0.00001 1.87665 A7 1.94390 -0.00004 0.00000 -0.00006 -0.00006 1.94384 A8 1.94344 0.00005 0.00000 0.00137 0.00137 1.94481 A9 1.94335 -0.00001 0.00000 -0.00136 -0.00136 1.94199 A10 1.87741 -0.00004 0.00000 0.00248 0.00247 1.87988 A11 1.87570 0.00006 0.00000 -0.00244 -0.00244 1.87326 A12 1.87664 -0.00001 0.00000 0.00001 0.00001 1.87666 D1 -1.10829 0.00019 0.00000 0.00000 0.00000 -1.10829 D2 0.98730 0.00014 0.00000 0.00403 0.00403 0.99133 D3 3.08154 0.00015 0.00000 0.00406 0.00406 3.08559 D4 0.98730 0.00014 0.00000 0.00403 0.00403 0.99133 D5 3.08288 0.00009 0.00000 0.00806 0.00806 3.09095 D6 -1.10606 0.00010 0.00000 0.00809 0.00809 -1.09797 D7 3.08154 0.00015 0.00000 0.00406 0.00406 3.08559 D8 -1.10606 0.00010 0.00000 0.00809 0.00809 -1.09798 D9 0.98818 0.00011 0.00000 0.00811 0.00811 0.99629 Item Value Threshold Converged? Maximum Force 0.000127 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.006232 0.001800 NO RMS Displacement 0.002693 0.001200 NO Predicted change in Energy=-2.629533D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.685698 -0.533542 1.750240 2 6 0 0.006069 0.001249 1.094930 3 6 0 1.425703 -0.001249 1.662407 4 1 0 1.475134 0.533544 2.613998 5 1 0 -0.372587 1.018580 0.971299 6 1 0 -0.030684 -0.484681 0.116793 7 1 0 1.785245 -1.018579 1.833860 8 1 0 2.126580 0.484681 0.979125 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092691 0.000000 3 C 2.179235 1.528855 0.000000 4 H 2.560067 2.179233 1.092691 0.000000 5 H 1.764616 1.092533 2.179800 2.519483 0.000000 6 H 1.760563 1.092809 2.178001 3.088738 1.762632 7 H 2.519487 2.179801 1.092532 1.764616 3.090351 8 H 3.088738 2.178000 1.092808 1.760562 2.555571 6 7 8 6 H 0.000000 7 H 2.555575 0.000000 8 H 2.517353 1.762632 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7033247 19.9613387 19.9495753 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.2041694166 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000252 0.000820 0.000631 Rot= 1.000000 -0.000068 0.000000 0.000171 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8583409657 A.U. after 6 cycles NFock= 6 Conv=0.31D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000107682 0.000471298 0.000270657 2 6 0.000106497 -0.000717107 -0.000270762 3 6 0.000109522 0.000717106 -0.000269649 4 1 -0.000108435 -0.000471376 0.000270265 5 1 -0.000000085 -0.000000277 -0.000000360 6 1 -0.000000404 0.000000543 0.000000062 7 1 0.000000396 0.000000274 -0.000000413 8 1 0.000000190 -0.000000461 0.000000200 ------------------------------------------------------------------- Cartesian Forces: Max 0.000717107 RMS 0.000274758 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000437687 RMS 0.000129047 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 594 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.63D-06 DEPred=-2.63D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.89D-02 DXNew= 5.0454D-01 5.6809D-02 Trust test= 1.00D+00 RLast= 1.89D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01409 0.05349 0.05373 0.05383 0.15986 Eigenvalues --- 0.16000 0.16000 0.16000 0.16104 0.16736 Eigenvalues --- 0.28303 0.34632 0.34636 0.34636 0.34636 Eigenvalues --- 0.34643 0.355731000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.40934393D-02 Quartic linear search produced a step of 0.00061. Iteration 1 RMS(Cart)= 0.00000448 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06489 -0.00000 0.00000 -0.00000 -0.00000 2.06489 R2 2.88912 0.00000 -0.00000 0.00000 0.00000 2.88912 R3 2.06459 -0.00000 0.00000 -0.00000 -0.00000 2.06459 R4 2.06511 -0.00000 -0.00000 -0.00000 -0.00000 2.06511 R5 2.06489 -0.00000 0.00000 -0.00000 -0.00000 2.06489 R6 2.06459 -0.00000 0.00000 -0.00000 -0.00000 2.06459 R7 2.06511 -0.00000 -0.00000 -0.00000 -0.00000 2.06511 A1 1.94384 0.00000 -0.00000 0.00001 0.00001 1.94385 A2 1.87988 -0.00015 0.00000 -0.00000 0.00000 1.87988 A3 1.87326 0.00015 -0.00000 -0.00000 -0.00000 1.87325 A4 1.94481 -0.00008 0.00000 0.00000 0.00000 1.94481 A5 1.94199 0.00008 -0.00000 0.00000 0.00000 1.94199 A6 1.87665 -0.00000 0.00000 -0.00001 -0.00001 1.87665 A7 1.94384 0.00000 -0.00000 0.00001 0.00001 1.94385 A8 1.94481 -0.00008 0.00000 0.00000 0.00000 1.94481 A9 1.94199 0.00008 -0.00000 0.00000 0.00000 1.94199 A10 1.87988 -0.00015 0.00000 -0.00000 0.00000 1.87988 A11 1.87326 0.00015 -0.00000 -0.00000 -0.00000 1.87325 A12 1.87666 -0.00000 0.00000 -0.00001 -0.00001 1.87665 D1 -1.10829 0.00044 0.00000 0.00000 0.00000 -1.10829 D2 0.99133 0.00020 0.00000 0.00000 0.00001 0.99134 D3 3.08559 0.00020 0.00000 -0.00000 0.00000 3.08559 D4 0.99133 0.00020 0.00000 0.00000 0.00001 0.99134 D5 3.09095 -0.00004 0.00000 0.00001 0.00001 3.09096 D6 -1.09797 -0.00004 0.00000 0.00000 0.00001 -1.09797 D7 3.08559 0.00020 0.00000 -0.00000 0.00000 3.08559 D8 -1.09798 -0.00004 0.00000 0.00000 0.00001 -1.09797 D9 0.99629 -0.00004 0.00000 -0.00001 -0.00000 0.99629 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000011 0.001800 YES RMS Displacement 0.000004 0.001200 YES Predicted change in Energy=-1.355626D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0927 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5289 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0925 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0928 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0927 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0925 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0928 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.3741 -DE/DX = 0.0 ! ! A2 A(1,2,5) 107.709 -DE/DX = -0.0001 ! ! A3 A(1,2,6) 107.3297 -DE/DX = 0.0001 ! ! A4 A(3,2,5) 111.4291 -DE/DX = -0.0001 ! ! A5 A(3,2,6) 111.268 -DE/DX = 0.0001 ! ! A6 A(5,2,6) 107.5244 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.374 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.4292 -DE/DX = -0.0001 ! ! A9 A(2,3,8) 111.2679 -DE/DX = 0.0001 ! ! A10 A(4,3,7) 107.7091 -DE/DX = -0.0001 ! ! A11 A(4,3,8) 107.3297 -DE/DX = 0.0001 ! ! A12 A(7,3,8) 107.5245 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -63.5002 -DE/DX = 0.0004 ! ! D2 D(1,2,3,7) 56.7991 -DE/DX = 0.0002 ! ! D3 D(1,2,3,8) 176.7915 -DE/DX = 0.0002 ! ! D4 D(5,2,3,4) 56.799 -DE/DX = 0.0002 ! ! D5 D(5,2,3,7) 177.0983 -DE/DX = 0.0 ! ! D6 D(5,2,3,8) -62.9093 -DE/DX = 0.0 ! ! D7 D(6,2,3,4) 176.7914 -DE/DX = 0.0002 ! ! D8 D(6,2,3,7) -62.9094 -DE/DX = 0.0 ! ! D9 D(6,2,3,8) 57.0831 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00073262 RMS(Int)= 0.00126630 Iteration 2 RMS(Cart)= 0.00000143 RMS(Int)= 0.00126630 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126630 Iteration 1 RMS(Cart)= 0.00043134 RMS(Int)= 0.00074587 Iteration 2 RMS(Cart)= 0.00025407 RMS(Int)= 0.00083125 Iteration 3 RMS(Cart)= 0.00014967 RMS(Int)= 0.00094677 Iteration 4 RMS(Cart)= 0.00008817 RMS(Int)= 0.00103013 Iteration 5 RMS(Cart)= 0.00005194 RMS(Int)= 0.00108325 Iteration 6 RMS(Cart)= 0.00003060 RMS(Int)= 0.00111573 Iteration 7 RMS(Cart)= 0.00001803 RMS(Int)= 0.00113524 Iteration 8 RMS(Cart)= 0.00001062 RMS(Int)= 0.00114685 Iteration 9 RMS(Cart)= 0.00000626 RMS(Int)= 0.00115374 Iteration 10 RMS(Cart)= 0.00000369 RMS(Int)= 0.00115781 Iteration 11 RMS(Cart)= 0.00000217 RMS(Int)= 0.00116021 Iteration 12 RMS(Cart)= 0.00000128 RMS(Int)= 0.00116163 Iteration 13 RMS(Cart)= 0.00000075 RMS(Int)= 0.00116246 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.685614 -0.531315 1.751944 2 6 0 0.006355 0.000229 1.094209 3 6 0 1.425993 -0.000229 1.661687 4 1 0 1.473898 0.531316 2.615175 5 1 0 -0.372248 1.017638 0.971062 6 1 0 -0.031401 -0.485567 0.116043 7 1 0 1.785162 -1.017638 1.833454 8 1 0 2.127616 0.485567 0.979077 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092692 0.000000 3 C 2.179239 1.528857 0.000000 4 H 2.556921 2.179237 1.092691 0.000000 5 H 1.762733 1.092532 2.178689 2.519498 0.000000 6 H 1.762458 1.092809 2.179120 3.089601 1.762628 7 H 2.519502 2.178690 1.092532 1.762734 3.088767 8 H 3.089602 2.179119 1.092808 1.762457 2.555872 6 7 8 6 H 0.000000 7 H 2.555876 0.000000 8 H 2.519779 1.762629 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7033087 19.9558129 19.9549628 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.2041214302 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000303 -0.000951 -0.000756 Rot= 1.000000 0.000079 -0.000000 -0.000199 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8583469783 A.U. after 5 cycles NFock= 5 Conv=0.99D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000015024 0.000184156 0.000114238 2 6 0.000033297 -0.000085906 -0.000076063 3 6 0.000028346 0.000085913 -0.000078178 4 1 -0.000067733 -0.000184236 0.000093098 5 1 -0.000006631 0.000070791 -0.000173447 6 1 -0.000006578 -0.000104737 0.000137570 7 1 0.000124457 -0.000070801 -0.000121294 8 1 -0.000090135 0.000104820 0.000104076 ------------------------------------------------------------------- Cartesian Forces: Max 0.000184236 RMS 0.000102712 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000128427 RMS 0.000076083 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 595 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01410 0.05365 0.05368 0.05373 0.15988 Eigenvalues --- 0.16000 0.16000 0.16000 0.16103 0.16736 Eigenvalues --- 0.28303 0.34632 0.34636 0.34636 0.34636 Eigenvalues --- 0.34643 0.355731000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.24953497D-06 EMin= 1.40966674D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00269006 RMS(Int)= 0.00000581 Iteration 2 RMS(Cart)= 0.00000567 RMS(Int)= 0.00000128 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000128 Iteration 1 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000075 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06489 -0.00001 0.00000 -0.00000 -0.00000 2.06489 R2 2.88912 -0.00001 0.00000 -0.00005 -0.00005 2.88907 R3 2.06459 0.00009 0.00000 0.00004 0.00004 2.06463 R4 2.06511 -0.00008 0.00000 -0.00003 -0.00003 2.06508 R5 2.06489 -0.00001 0.00000 -0.00000 -0.00000 2.06489 R6 2.06459 0.00009 0.00000 0.00004 0.00004 2.06463 R7 2.06511 -0.00008 0.00000 -0.00003 -0.00003 2.06508 A1 1.94385 -0.00004 0.00000 -0.00006 -0.00006 1.94379 A2 1.87696 -0.00002 0.00000 0.00247 0.00247 1.87943 A3 1.87619 0.00004 0.00000 -0.00244 -0.00244 1.87375 A4 1.94325 0.00007 0.00000 0.00137 0.00137 1.94461 A5 1.94356 -0.00002 0.00000 -0.00135 -0.00136 1.94220 A6 1.87665 -0.00002 0.00000 0.00001 0.00001 1.87666 A7 1.94384 -0.00004 0.00000 -0.00006 -0.00006 1.94378 A8 1.94325 0.00007 0.00000 0.00137 0.00137 1.94461 A9 1.94355 -0.00002 0.00000 -0.00135 -0.00136 1.94220 A10 1.87696 -0.00002 0.00000 0.00247 0.00247 1.87943 A11 1.87619 0.00004 0.00000 -0.00244 -0.00244 1.87375 A12 1.87665 -0.00002 0.00000 0.00001 0.00001 1.87666 D1 -1.09956 0.00013 0.00000 0.00000 0.00000 -1.09956 D2 0.99529 0.00011 0.00000 0.00403 0.00403 0.99932 D3 3.08955 0.00012 0.00000 0.00405 0.00405 3.09360 D4 0.99528 0.00011 0.00000 0.00403 0.00403 0.99932 D5 3.09013 0.00010 0.00000 0.00806 0.00806 3.09819 D6 -1.09879 0.00011 0.00000 0.00808 0.00808 -1.09071 D7 3.08954 0.00012 0.00000 0.00405 0.00405 3.09360 D8 -1.09879 0.00011 0.00000 0.00808 0.00808 -1.09071 D9 0.99547 0.00011 0.00000 0.00811 0.00810 1.00357 Item Value Threshold Converged? Maximum Force 0.000126 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.006233 0.001800 NO RMS Displacement 0.002690 0.001200 NO Predicted change in Energy=-2.626726D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.686359 -0.529986 1.752361 2 6 0 0.006130 0.001110 1.094811 3 6 0 1.425741 -0.001110 1.662279 4 1 0 1.474150 0.529987 2.615991 5 1 0 -0.371158 1.018552 0.967764 6 1 0 -0.031428 -0.488100 0.118359 7 1 0 1.786646 -1.018552 1.830314 8 1 0 2.126039 0.488100 0.980773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092691 0.000000 3 C 2.179172 1.528830 0.000000 4 H 2.556795 2.179170 1.092691 0.000000 5 H 1.764345 1.092555 2.179658 2.522006 0.000000 6 H 1.760866 1.092792 2.178115 3.088920 1.762642 7 H 2.522009 2.179659 1.092555 1.764345 3.090293 8 H 3.088921 2.178114 1.092792 1.760866 2.552948 6 7 8 6 H 0.000000 7 H 2.552951 0.000000 8 H 2.520196 1.762642 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7020896 19.9610977 19.9510413 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.2044622876 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000250 0.000821 0.000627 Rot= 1.000000 -0.000069 -0.000000 0.000172 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8583496042 A.U. after 5 cycles NFock= 5 Conv=0.78D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000091804 0.000405478 0.000230580 2 6 0.000090679 -0.000616919 -0.000230707 3 6 0.000093372 0.000616918 -0.000229729 4 1 -0.000092310 -0.000405569 0.000230289 5 1 -0.000000070 -0.000000281 -0.000000335 6 1 -0.000000390 0.000000534 0.000000103 7 1 0.000000375 0.000000279 -0.000000423 8 1 0.000000147 -0.000000439 0.000000221 ------------------------------------------------------------------- Cartesian Forces: Max 0.000616919 RMS 0.000235953 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000375557 RMS 0.000110730 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 595 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.63D-06 DEPred=-2.63D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.89D-02 DXNew= 5.0454D-01 5.6769D-02 Trust test= 1.00D+00 RLast= 1.89D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01410 0.05352 0.05373 0.05381 0.15987 Eigenvalues --- 0.16000 0.16000 0.16000 0.16103 0.16736 Eigenvalues --- 0.28304 0.34632 0.34636 0.34636 0.34636 Eigenvalues --- 0.34642 0.355731000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.40997493D-02 Quartic linear search produced a step of 0.00063. Iteration 1 RMS(Cart)= 0.00000420 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06489 -0.00000 -0.00000 -0.00000 -0.00000 2.06489 R2 2.88907 0.00000 -0.00000 0.00000 0.00000 2.88907 R3 2.06463 -0.00000 0.00000 -0.00000 -0.00000 2.06463 R4 2.06508 -0.00000 -0.00000 -0.00000 -0.00000 2.06508 R5 2.06489 -0.00000 -0.00000 -0.00000 -0.00000 2.06489 R6 2.06463 -0.00000 0.00000 -0.00000 -0.00000 2.06463 R7 2.06508 -0.00000 -0.00000 -0.00000 -0.00000 2.06508 A1 1.94379 0.00000 -0.00000 0.00000 0.00000 1.94379 A2 1.87943 -0.00013 0.00000 -0.00000 0.00000 1.87943 A3 1.87375 0.00013 -0.00000 -0.00000 -0.00000 1.87374 A4 1.94461 -0.00007 0.00000 0.00000 0.00000 1.94461 A5 1.94220 0.00007 -0.00000 0.00000 0.00000 1.94220 A6 1.87666 -0.00000 0.00000 -0.00001 -0.00001 1.87666 A7 1.94378 0.00000 -0.00000 0.00000 0.00000 1.94379 A8 1.94461 -0.00007 0.00000 0.00000 0.00000 1.94462 A9 1.94220 0.00007 -0.00000 0.00000 0.00000 1.94220 A10 1.87943 -0.00013 0.00000 -0.00000 0.00000 1.87943 A11 1.87375 0.00013 -0.00000 -0.00000 -0.00000 1.87374 A12 1.87666 -0.00000 0.00000 -0.00001 -0.00001 1.87666 D1 -1.09956 0.00038 0.00000 0.00000 0.00000 -1.09956 D2 0.99932 0.00017 0.00000 0.00000 0.00001 0.99932 D3 3.09360 0.00017 0.00000 -0.00000 0.00000 3.09360 D4 0.99932 0.00017 0.00000 0.00000 0.00001 0.99932 D5 3.09819 -0.00004 0.00001 0.00001 0.00001 3.09820 D6 -1.09071 -0.00004 0.00001 0.00000 0.00001 -1.09070 D7 3.09360 0.00017 0.00000 -0.00000 0.00000 3.09360 D8 -1.09071 -0.00004 0.00001 0.00000 0.00001 -1.09071 D9 1.00357 -0.00004 0.00001 -0.00001 -0.00000 1.00357 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000010 0.001800 YES RMS Displacement 0.000004 0.001200 YES Predicted change in Energy=-1.164947D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0927 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5288 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0926 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0928 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0927 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0926 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0928 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.3708 -DE/DX = 0.0 ! ! A2 A(1,2,5) 107.6833 -DE/DX = -0.0001 ! ! A3 A(1,2,6) 107.3578 -DE/DX = 0.0001 ! ! A4 A(3,2,5) 111.4181 -DE/DX = -0.0001 ! ! A5 A(3,2,6) 111.2799 -DE/DX = 0.0001 ! ! A6 A(5,2,6) 107.5248 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.3707 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.4182 -DE/DX = -0.0001 ! ! A9 A(2,3,8) 111.2798 -DE/DX = 0.0001 ! ! A10 A(4,3,7) 107.6834 -DE/DX = -0.0001 ! ! A11 A(4,3,8) 107.3578 -DE/DX = 0.0001 ! ! A12 A(7,3,8) 107.5249 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -63.0002 -DE/DX = 0.0004 ! ! D2 D(1,2,3,7) 57.2566 -DE/DX = 0.0002 ! ! D3 D(1,2,3,8) 177.2502 -DE/DX = 0.0002 ! ! D4 D(5,2,3,4) 57.2565 -DE/DX = 0.0002 ! ! D5 D(5,2,3,7) 177.5133 -DE/DX = 0.0 ! ! D6 D(5,2,3,8) -62.4931 -DE/DX = 0.0 ! ! D7 D(6,2,3,4) 177.2501 -DE/DX = 0.0002 ! ! D8 D(6,2,3,7) -62.4932 -DE/DX = 0.0 ! ! D9 D(6,2,3,8) 57.5004 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00073190 RMS(Int)= 0.00126631 Iteration 2 RMS(Cart)= 0.00000143 RMS(Int)= 0.00126631 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126631 Iteration 1 RMS(Cart)= 0.00043092 RMS(Int)= 0.00074589 Iteration 2 RMS(Cart)= 0.00025383 RMS(Int)= 0.00083127 Iteration 3 RMS(Cart)= 0.00014953 RMS(Int)= 0.00094680 Iteration 4 RMS(Cart)= 0.00008809 RMS(Int)= 0.00103016 Iteration 5 RMS(Cart)= 0.00005190 RMS(Int)= 0.00108329 Iteration 6 RMS(Cart)= 0.00003058 RMS(Int)= 0.00111577 Iteration 7 RMS(Cart)= 0.00001801 RMS(Int)= 0.00113528 Iteration 8 RMS(Cart)= 0.00001061 RMS(Int)= 0.00114690 Iteration 9 RMS(Cart)= 0.00000625 RMS(Int)= 0.00115378 Iteration 10 RMS(Cart)= 0.00000368 RMS(Int)= 0.00115785 Iteration 11 RMS(Cart)= 0.00000217 RMS(Int)= 0.00116025 Iteration 12 RMS(Cart)= 0.00000128 RMS(Int)= 0.00116167 Iteration 13 RMS(Cart)= 0.00000075 RMS(Int)= 0.00116251 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.686275 -0.527751 1.754053 2 6 0 0.006414 0.000087 1.094095 3 6 0 1.426029 -0.000088 1.661564 4 1 0 1.472923 0.527753 2.617158 5 1 0 -0.370823 1.017608 0.967529 6 1 0 -0.032141 -0.488989 0.117615 7 1 0 1.786565 -1.017608 1.829912 8 1 0 2.127069 0.488989 0.980726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092692 0.000000 3 C 2.179176 1.528832 0.000000 4 H 2.553659 2.179174 1.092692 0.000000 5 H 1.762461 1.092555 2.178547 2.522030 0.000000 6 H 1.762760 1.092792 2.179234 3.089772 1.762638 7 H 2.522033 2.178548 1.092555 1.762461 3.088711 8 H 3.089773 2.179233 1.092792 1.762760 2.553248 6 7 8 6 H 0.000000 7 H 2.553251 0.000000 8 H 2.522615 1.762639 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7021171 19.9564058 19.9555961 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.2044176951 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000300 -0.000953 -0.000751 Rot= 1.000000 0.000080 -0.000000 -0.000199 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8583542979 A.U. after 5 cycles NFock= 5 Conv=0.69D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000197 0.000117535 0.000075411 2 6 0.000017558 0.000015551 -0.000037583 3 6 0.000013224 -0.000015547 -0.000039455 4 1 -0.000051993 -0.000117625 0.000054483 5 1 -0.000006666 0.000070199 -0.000173717 6 1 -0.000006714 -0.000104151 0.000137920 7 1 0.000124675 -0.000070209 -0.000121484 8 1 -0.000090280 0.000104247 0.000104425 ------------------------------------------------------------------- Cartesian Forces: Max 0.000173717 RMS 0.000084942 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000120106 RMS 0.000068814 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 596 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01410 0.05364 0.05369 0.05373 0.15989 Eigenvalues --- 0.16000 0.16000 0.16000 0.16102 0.16736 Eigenvalues --- 0.28304 0.34632 0.34636 0.34636 0.34636 Eigenvalues --- 0.34642 0.355731000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.24538481D-06 EMin= 1.41029556D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00268762 RMS(Int)= 0.00000580 Iteration 2 RMS(Cart)= 0.00000566 RMS(Int)= 0.00000127 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000127 Iteration 1 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000076 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06489 -0.00001 0.00000 -0.00000 -0.00000 2.06489 R2 2.88907 -0.00000 0.00000 -0.00005 -0.00005 2.88903 R3 2.06463 0.00009 0.00000 0.00004 0.00004 2.06467 R4 2.06508 -0.00008 0.00000 -0.00003 -0.00003 2.06505 R5 2.06489 -0.00001 0.00000 -0.00000 -0.00000 2.06489 R6 2.06463 0.00009 0.00000 0.00004 0.00004 2.06467 R7 2.06508 -0.00008 0.00000 -0.00003 -0.00003 2.06505 A1 1.94379 -0.00004 0.00000 -0.00006 -0.00006 1.94373 A2 1.87651 -0.00000 0.00000 0.00247 0.00247 1.87898 A3 1.87668 0.00002 0.00000 -0.00244 -0.00244 1.87424 A4 1.94305 0.00008 0.00000 0.00137 0.00137 1.94442 A5 1.94376 -0.00004 0.00000 -0.00135 -0.00135 1.94241 A6 1.87666 -0.00002 0.00000 0.00001 0.00001 1.87667 A7 1.94379 -0.00004 0.00000 -0.00005 -0.00006 1.94373 A8 1.94305 0.00008 0.00000 0.00137 0.00137 1.94442 A9 1.94376 -0.00004 0.00000 -0.00135 -0.00135 1.94241 A10 1.87651 -0.00000 0.00000 0.00247 0.00247 1.87898 A11 1.87668 0.00002 0.00000 -0.00244 -0.00244 1.87424 A12 1.87666 -0.00002 0.00000 0.00001 0.00001 1.87667 D1 -1.09084 0.00007 0.00000 0.00000 0.00000 -1.09083 D2 1.00327 0.00008 0.00000 0.00403 0.00403 1.00730 D3 3.09755 0.00009 0.00000 0.00405 0.00405 3.10160 D4 1.00327 0.00008 0.00000 0.00403 0.00403 1.00730 D5 3.09738 0.00010 0.00000 0.00805 0.00805 3.10543 D6 -1.09153 0.00011 0.00000 0.00808 0.00808 -1.08345 D7 3.09755 0.00009 0.00000 0.00405 0.00405 3.10160 D8 -1.09153 0.00011 0.00000 0.00808 0.00808 -1.08345 D9 1.00275 0.00012 0.00000 0.00810 0.00810 1.01085 Item Value Threshold Converged? Maximum Force 0.000126 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.006235 0.001800 NO RMS Displacement 0.002688 0.001200 NO Predicted change in Energy=-2.624329D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.687018 -0.526419 1.754465 2 6 0 0.006188 0.000970 1.094693 3 6 0 1.425780 -0.000970 1.662152 4 1 0 1.473178 0.526421 2.617969 5 1 0 -0.369735 1.018509 0.964229 6 1 0 -0.032179 -0.491510 0.119937 7 1 0 1.788051 -1.018509 1.826772 8 1 0 2.125496 0.491511 0.982434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092691 0.000000 3 C 2.179113 1.528808 0.000000 4 H 2.553539 2.179112 1.092691 0.000000 5 H 1.764071 1.092577 2.179520 2.524546 0.000000 6 H 1.761169 1.092775 2.178234 3.089086 1.762649 7 H 2.524549 2.179521 1.092577 1.764071 3.090220 8 H 3.089086 2.178233 1.092775 1.761168 2.550340 6 7 8 6 H 0.000000 7 H 2.550343 0.000000 8 H 2.523053 1.762650 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7010516 19.9607687 19.9524126 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.2047126197 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000249 0.000823 0.000623 Rot= 1.000000 -0.000069 -0.000000 0.000172 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8583569215 A.U. after 5 cycles NFock= 5 Conv=0.83D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000076040 0.000339124 0.000190886 2 6 0.000074952 -0.000515917 -0.000190975 3 6 0.000077379 0.000515916 -0.000190107 4 1 -0.000076365 -0.000339227 0.000190670 5 1 -0.000000072 -0.000000251 -0.000000313 6 1 -0.000000378 0.000000492 0.000000070 7 1 0.000000367 0.000000248 -0.000000422 8 1 0.000000157 -0.000000386 0.000000191 ------------------------------------------------------------------- Cartesian Forces: Max 0.000515917 RMS 0.000196961 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000313237 RMS 0.000092357 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 596 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.62D-06 DEPred=-2.62D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.89D-02 DXNew= 5.0454D-01 5.6735D-02 Trust test= 1.00D+00 RLast= 1.89D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01411 0.05355 0.05373 0.05378 0.15988 Eigenvalues --- 0.16000 0.16000 0.16000 0.16102 0.16736 Eigenvalues --- 0.28304 0.34632 0.34636 0.34636 0.34636 Eigenvalues --- 0.34642 0.355721000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.41051851D-02 Quartic linear search produced a step of 0.00062. Iteration 1 RMS(Cart)= 0.00000396 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06489 -0.00000 -0.00000 -0.00000 -0.00000 2.06489 R2 2.88903 0.00000 -0.00000 0.00000 0.00000 2.88903 R3 2.06467 -0.00000 0.00000 -0.00000 -0.00000 2.06467 R4 2.06505 -0.00000 -0.00000 -0.00000 -0.00000 2.06505 R5 2.06489 -0.00000 -0.00000 -0.00000 -0.00000 2.06489 R6 2.06467 -0.00000 0.00000 -0.00000 -0.00000 2.06467 R7 2.06505 -0.00000 -0.00000 -0.00000 -0.00000 2.06504 A1 1.94373 0.00000 -0.00000 0.00000 0.00000 1.94374 A2 1.87898 -0.00010 0.00000 -0.00000 0.00000 1.87898 A3 1.87424 0.00011 -0.00000 -0.00000 -0.00000 1.87423 A4 1.94442 -0.00006 0.00000 0.00000 0.00000 1.94442 A5 1.94241 0.00006 -0.00000 0.00000 0.00000 1.94241 A6 1.87667 -0.00000 0.00000 -0.00001 -0.00001 1.87666 A7 1.94373 0.00000 -0.00000 0.00000 0.00000 1.94373 A8 1.94442 -0.00006 0.00000 0.00000 0.00000 1.94442 A9 1.94241 0.00006 -0.00000 0.00000 0.00000 1.94241 A10 1.87898 -0.00010 0.00000 -0.00000 0.00000 1.87898 A11 1.87424 0.00011 -0.00000 -0.00000 -0.00000 1.87423 A12 1.87667 -0.00000 0.00000 -0.00001 -0.00001 1.87666 D1 -1.09083 0.00031 0.00000 0.00000 0.00000 -1.09083 D2 1.00730 0.00014 0.00000 0.00000 0.00001 1.00730 D3 3.10160 0.00014 0.00000 -0.00000 0.00000 3.10160 D4 1.00730 0.00014 0.00000 0.00000 0.00001 1.00730 D5 3.10543 -0.00003 0.00001 0.00001 0.00001 3.10544 D6 -1.08345 -0.00003 0.00001 0.00000 0.00001 -1.08345 D7 3.10160 0.00014 0.00000 -0.00000 0.00000 3.10160 D8 -1.08345 -0.00003 0.00001 0.00000 0.00001 -1.08345 D9 1.01085 -0.00003 0.00001 -0.00000 0.00000 1.01085 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000009 0.001800 YES RMS Displacement 0.000004 0.001200 YES Predicted change in Energy=-9.736584D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0927 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5288 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0926 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0928 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0927 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0926 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0928 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.3676 -DE/DX = 0.0 ! ! A2 A(1,2,5) 107.6574 -DE/DX = -0.0001 ! ! A3 A(1,2,6) 107.3858 -DE/DX = 0.0001 ! ! A4 A(3,2,5) 111.4072 -DE/DX = -0.0001 ! ! A5 A(3,2,6) 111.292 -DE/DX = 0.0001 ! ! A6 A(5,2,6) 107.5251 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.3675 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.4073 -DE/DX = -0.0001 ! ! A9 A(2,3,8) 111.2919 -DE/DX = 0.0001 ! ! A10 A(4,3,7) 107.6574 -DE/DX = -0.0001 ! ! A11 A(4,3,8) 107.3858 -DE/DX = 0.0001 ! ! A12 A(7,3,8) 107.5252 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -62.5002 -DE/DX = 0.0003 ! ! D2 D(1,2,3,7) 57.7139 -DE/DX = 0.0001 ! ! D3 D(1,2,3,8) 177.7087 -DE/DX = 0.0001 ! ! D4 D(5,2,3,4) 57.7139 -DE/DX = 0.0001 ! ! D5 D(5,2,3,7) 177.928 -DE/DX = 0.0 ! ! D6 D(5,2,3,8) -62.0772 -DE/DX = 0.0 ! ! D7 D(6,2,3,4) 177.7086 -DE/DX = 0.0001 ! ! D8 D(6,2,3,7) -62.0773 -DE/DX = 0.0 ! ! D9 D(6,2,3,8) 57.9175 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00073118 RMS(Int)= 0.00126632 Iteration 2 RMS(Cart)= 0.00000143 RMS(Int)= 0.00126632 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126632 Iteration 1 RMS(Cart)= 0.00043051 RMS(Int)= 0.00074591 Iteration 2 RMS(Cart)= 0.00025359 RMS(Int)= 0.00083129 Iteration 3 RMS(Cart)= 0.00014939 RMS(Int)= 0.00094682 Iteration 4 RMS(Cart)= 0.00008801 RMS(Int)= 0.00103019 Iteration 5 RMS(Cart)= 0.00005185 RMS(Int)= 0.00108332 Iteration 6 RMS(Cart)= 0.00003055 RMS(Int)= 0.00111581 Iteration 7 RMS(Cart)= 0.00001800 RMS(Int)= 0.00113532 Iteration 8 RMS(Cart)= 0.00001060 RMS(Int)= 0.00114693 Iteration 9 RMS(Cart)= 0.00000625 RMS(Int)= 0.00115382 Iteration 10 RMS(Cart)= 0.00000368 RMS(Int)= 0.00115789 Iteration 11 RMS(Cart)= 0.00000217 RMS(Int)= 0.00116029 Iteration 12 RMS(Cart)= 0.00000128 RMS(Int)= 0.00116171 Iteration 13 RMS(Cart)= 0.00000075 RMS(Int)= 0.00116255 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.686933 -0.524179 1.756145 2 6 0 0.006470 -0.000055 1.093982 3 6 0 1.426066 0.000055 1.661443 4 1 0 1.471958 0.524180 2.619128 5 1 0 -0.369403 1.017563 0.963995 6 1 0 -0.032887 -0.492402 0.119198 7 1 0 1.787972 -1.017563 1.826374 8 1 0 2.126518 0.492402 0.982387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092692 0.000000 3 C 2.179118 1.528811 0.000000 4 H 2.550413 2.179116 1.092692 0.000000 5 H 1.762185 1.092577 2.178409 2.524580 0.000000 6 H 1.763061 1.092775 2.179352 3.089927 1.762646 7 H 2.524583 2.178409 1.092577 1.762185 3.088641 8 H 3.089927 2.179351 1.092775 1.763060 2.550639 6 7 8 6 H 0.000000 7 H 2.550641 0.000000 8 H 2.525463 1.762646 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7011211 19.9577518 19.9552899 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.2046699314 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000298 -0.000956 -0.000746 Rot= 1.000000 0.000080 -0.000000 -0.000200 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8583602921 A.U. after 5 cycles NFock= 5 Conv=0.58D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000015263 0.000050347 0.000037020 2 6 0.000001939 0.000117838 0.000000473 3 6 -0.000001693 -0.000117835 -0.000001120 4 1 -0.000036442 -0.000050447 0.000016288 5 1 -0.000006702 0.000069627 -0.000173992 6 1 -0.000006846 -0.000103573 0.000138250 7 1 0.000124897 -0.000069637 -0.000121675 8 1 -0.000090416 0.000103680 0.000104756 ------------------------------------------------------------------- Cartesian Forces: Max 0.000173992 RMS 0.000083232 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000125878 RMS 0.000065974 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 597 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01411 0.05362 0.05371 0.05373 0.15990 Eigenvalues --- 0.16000 0.16000 0.16000 0.16101 0.16736 Eigenvalues --- 0.28304 0.34632 0.34636 0.34636 0.34636 Eigenvalues --- 0.34642 0.355721000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.24171396D-06 EMin= 1.41083699D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00268541 RMS(Int)= 0.00000579 Iteration 2 RMS(Cart)= 0.00000565 RMS(Int)= 0.00000127 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000127 Iteration 1 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000076 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06489 -0.00001 0.00000 -0.00000 -0.00000 2.06489 R2 2.88903 -0.00000 0.00000 -0.00004 -0.00004 2.88900 R3 2.06467 0.00009 0.00000 0.00004 0.00004 2.06471 R4 2.06505 -0.00008 0.00000 -0.00003 -0.00003 2.06501 R5 2.06489 -0.00001 0.00000 -0.00000 -0.00000 2.06489 R6 2.06467 0.00009 0.00000 0.00004 0.00004 2.06471 R7 2.06505 -0.00008 0.00000 -0.00003 -0.00003 2.06501 A1 1.94373 -0.00004 0.00000 -0.00005 -0.00006 1.94368 A2 1.87605 0.00002 0.00000 0.00247 0.00247 1.87852 A3 1.87716 -0.00000 0.00000 -0.00244 -0.00244 1.87472 A4 1.94286 0.00009 0.00000 0.00137 0.00137 1.94423 A5 1.94397 -0.00005 0.00000 -0.00135 -0.00135 1.94262 A6 1.87666 -0.00002 0.00000 0.00001 0.00001 1.87667 A7 1.94373 -0.00004 0.00000 -0.00005 -0.00005 1.94368 A8 1.94286 0.00009 0.00000 0.00137 0.00137 1.94423 A9 1.94397 -0.00005 0.00000 -0.00135 -0.00135 1.94262 A10 1.87605 0.00002 0.00000 0.00247 0.00247 1.87852 A11 1.87716 -0.00000 0.00000 -0.00244 -0.00244 1.87472 A12 1.87666 -0.00002 0.00000 0.00001 0.00001 1.87667 D1 -1.08211 0.00000 0.00000 0.00000 0.00000 -1.08211 D2 1.01125 0.00006 0.00000 0.00402 0.00403 1.01528 D3 3.10555 0.00006 0.00000 0.00405 0.00405 3.10960 D4 1.01125 0.00006 0.00000 0.00402 0.00403 1.01528 D5 3.10462 0.00011 0.00000 0.00805 0.00805 3.11266 D6 -1.08427 0.00012 0.00000 0.00807 0.00807 -1.07620 D7 3.10555 0.00006 0.00000 0.00405 0.00405 3.10960 D8 -1.08427 0.00012 0.00000 0.00807 0.00807 -1.07620 D9 1.01003 0.00013 0.00000 0.00810 0.00810 1.01813 Item Value Threshold Converged? Maximum Force 0.000126 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.006237 0.001800 NO RMS Displacement 0.002685 0.001200 NO Predicted change in Energy=-2.622169D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.687676 -0.522844 1.756552 2 6 0 0.006245 0.000829 1.094575 3 6 0 1.425820 -0.000829 1.662028 4 1 0 1.472216 0.522845 2.619935 5 1 0 -0.368316 1.018450 0.960695 6 1 0 -0.032937 -0.494913 0.121526 7 1 0 1.789460 -1.018450 1.823234 8 1 0 2.124951 0.494913 0.984107 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092691 0.000000 3 C 2.179060 1.528791 0.000000 4 H 2.550300 2.179059 1.092691 0.000000 5 H 1.763793 1.092599 2.179386 2.527105 0.000000 6 H 1.761470 1.092758 2.178357 3.089234 1.762655 7 H 2.527108 2.179387 1.092599 1.763794 3.090135 8 H 3.089235 2.178357 1.092758 1.761469 2.547748 6 7 8 6 H 0.000000 7 H 2.547750 0.000000 8 H 2.525922 1.762656 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7002043 19.9603483 19.9536843 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.2049168612 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000247 0.000824 0.000619 Rot= 1.000000 -0.000069 -0.000000 0.000172 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8583629138 A.U. after 5 cycles NFock= 5 Conv=0.90D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000060456 0.000272201 0.000151679 2 6 0.000059398 -0.000414064 -0.000151773 3 6 0.000061624 0.000414063 -0.000150987 4 1 -0.000060627 -0.000272314 0.000151527 5 1 -0.000000060 -0.000000245 -0.000000293 6 1 -0.000000361 0.000000472 0.000000085 7 1 0.000000350 0.000000243 -0.000000430 8 1 0.000000131 -0.000000356 0.000000191 ------------------------------------------------------------------- Cartesian Forces: Max 0.000414064 RMS 0.000157797 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000250751 RMS 0.000073934 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 597 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.62D-06 DEPred=-2.62D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.89D-02 DXNew= 5.0454D-01 5.6706D-02 Trust test= 1.00D+00 RLast= 1.89D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01411 0.05357 0.05373 0.05376 0.15988 Eigenvalues --- 0.16000 0.16000 0.16000 0.16100 0.16736 Eigenvalues --- 0.28305 0.34632 0.34636 0.34636 0.34636 Eigenvalues --- 0.34642 0.355721000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.41096063D-02 Quartic linear search produced a step of 0.00064. Iteration 1 RMS(Cart)= 0.00000371 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06489 -0.00000 -0.00000 -0.00000 -0.00000 2.06489 R2 2.88900 0.00000 -0.00000 0.00000 0.00000 2.88900 R3 2.06471 -0.00000 0.00000 -0.00000 -0.00000 2.06471 R4 2.06501 -0.00000 -0.00000 -0.00000 -0.00000 2.06501 R5 2.06489 -0.00000 -0.00000 -0.00000 -0.00000 2.06489 R6 2.06471 -0.00000 0.00000 -0.00000 -0.00000 2.06471 R7 2.06501 -0.00000 -0.00000 -0.00000 -0.00000 2.06501 A1 1.94368 0.00000 -0.00000 0.00000 0.00000 1.94368 A2 1.87852 -0.00008 0.00000 0.00000 0.00000 1.87852 A3 1.87472 0.00008 -0.00000 -0.00000 -0.00000 1.87472 A4 1.94423 -0.00004 0.00000 0.00000 0.00000 1.94423 A5 1.94262 0.00005 -0.00000 0.00000 0.00000 1.94262 A6 1.87667 -0.00000 0.00000 -0.00000 -0.00000 1.87667 A7 1.94368 0.00000 -0.00000 0.00000 0.00000 1.94368 A8 1.94423 -0.00004 0.00000 0.00000 0.00000 1.94424 A9 1.94262 0.00005 -0.00000 0.00000 0.00000 1.94262 A10 1.87852 -0.00008 0.00000 0.00000 0.00000 1.87852 A11 1.87472 0.00008 -0.00000 -0.00000 -0.00000 1.87472 A12 1.87667 -0.00000 0.00000 -0.00000 -0.00000 1.87667 D1 -1.08211 0.00025 0.00000 0.00000 0.00000 -1.08211 D2 1.01528 0.00011 0.00000 0.00000 0.00001 1.01528 D3 3.10960 0.00011 0.00000 -0.00000 0.00000 3.10960 D4 1.01528 0.00011 0.00000 0.00000 0.00001 1.01528 D5 3.11266 -0.00002 0.00001 0.00001 0.00001 3.11267 D6 -1.07620 -0.00002 0.00001 0.00000 0.00001 -1.07619 D7 3.10960 0.00011 0.00000 -0.00000 0.00000 3.10960 D8 -1.07620 -0.00002 0.00001 0.00000 0.00001 -1.07619 D9 1.01813 -0.00002 0.00001 -0.00000 0.00000 1.01813 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000009 0.001800 YES RMS Displacement 0.000004 0.001200 YES Predicted change in Energy=-7.814633D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0927 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5288 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0926 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0928 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0927 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0926 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0928 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.3646 -DE/DX = 0.0 ! ! A2 A(1,2,5) 107.6312 -DE/DX = -0.0001 ! ! A3 A(1,2,6) 107.4137 -DE/DX = 0.0001 ! ! A4 A(3,2,5) 111.3964 -DE/DX = 0.0 ! ! A5 A(3,2,6) 111.3041 -DE/DX = 0.0 ! ! A6 A(5,2,6) 107.5253 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.3645 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.3964 -DE/DX = 0.0 ! ! A9 A(2,3,8) 111.3041 -DE/DX = 0.0 ! ! A10 A(4,3,7) 107.6312 -DE/DX = -0.0001 ! ! A11 A(4,3,8) 107.4137 -DE/DX = 0.0001 ! ! A12 A(7,3,8) 107.5254 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -62.0002 -DE/DX = 0.0003 ! ! D2 D(1,2,3,7) 58.1712 -DE/DX = 0.0001 ! ! D3 D(1,2,3,8) 178.1671 -DE/DX = 0.0001 ! ! D4 D(5,2,3,4) 58.1712 -DE/DX = 0.0001 ! ! D5 D(5,2,3,7) 178.3425 -DE/DX = 0.0 ! ! D6 D(5,2,3,8) -61.6615 -DE/DX = 0.0 ! ! D7 D(6,2,3,4) 178.167 -DE/DX = 0.0001 ! ! D8 D(6,2,3,7) -61.6616 -DE/DX = 0.0 ! ! D9 D(6,2,3,8) 58.3343 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00073046 RMS(Int)= 0.00126633 Iteration 2 RMS(Cart)= 0.00000143 RMS(Int)= 0.00126633 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126633 Iteration 1 RMS(Cart)= 0.00043009 RMS(Int)= 0.00074592 Iteration 2 RMS(Cart)= 0.00025334 RMS(Int)= 0.00083130 Iteration 3 RMS(Cart)= 0.00014925 RMS(Int)= 0.00094684 Iteration 4 RMS(Cart)= 0.00008793 RMS(Int)= 0.00103021 Iteration 5 RMS(Cart)= 0.00005180 RMS(Int)= 0.00108335 Iteration 6 RMS(Cart)= 0.00003052 RMS(Int)= 0.00111584 Iteration 7 RMS(Cart)= 0.00001798 RMS(Int)= 0.00113535 Iteration 8 RMS(Cart)= 0.00001059 RMS(Int)= 0.00114697 Iteration 9 RMS(Cart)= 0.00000624 RMS(Int)= 0.00115386 Iteration 10 RMS(Cart)= 0.00000368 RMS(Int)= 0.00115793 Iteration 11 RMS(Cart)= 0.00000217 RMS(Int)= 0.00116033 Iteration 12 RMS(Cart)= 0.00000128 RMS(Int)= 0.00116175 Iteration 13 RMS(Cart)= 0.00000075 RMS(Int)= 0.00116258 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.687591 -0.520597 1.758220 2 6 0 0.006525 -0.000199 1.093869 3 6 0 1.426104 0.000199 1.661323 4 1 0 1.471004 0.520598 2.621085 5 1 0 -0.367989 1.017502 0.960463 6 1 0 -0.033640 -0.495807 0.120792 7 1 0 1.789383 -1.017501 1.822840 8 1 0 2.125966 0.495807 0.984060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092691 0.000000 3 C 2.179065 1.528794 0.000000 4 H 2.547186 2.179064 1.092691 0.000000 5 H 1.761905 1.092599 2.178275 2.527148 0.000000 6 H 1.763360 1.092758 2.179475 3.090065 1.762652 7 H 2.527150 2.178275 1.092599 1.761905 3.088557 8 H 3.090065 2.179475 1.092757 1.763360 2.548045 6 7 8 6 H 0.000000 7 H 2.548047 0.000000 8 H 2.528325 1.762652 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7003161 19.9589991 19.9548942 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.2048771390 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000296 -0.000958 -0.000741 Rot= 1.000000 0.000080 -0.000000 -0.000200 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8583649578 A.U. after 5 cycles NFock= 5 Conv=0.58D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000030173 -0.000017365 -0.000000917 2 6 -0.000013543 0.000220913 0.000038073 3 6 -0.000016394 -0.000220913 0.000036791 4 1 -0.000021090 0.000017256 -0.000021472 5 1 -0.000006735 0.000069055 -0.000174270 6 1 -0.000006978 -0.000103000 0.000138577 7 1 0.000125116 -0.000069064 -0.000121867 8 1 -0.000090549 0.000103117 0.000105084 ------------------------------------------------------------------- Cartesian Forces: Max 0.000220913 RMS 0.000098631 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000131682 RMS 0.000068163 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 598 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01411 0.05360 0.05373 0.05374 0.15990 Eigenvalues --- 0.16000 0.16000 0.16000 0.16099 0.16736 Eigenvalues --- 0.28305 0.34632 0.34636 0.34636 0.34636 Eigenvalues --- 0.34642 0.355721000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.23864591D-06 EMin= 1.41127685D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00268347 RMS(Int)= 0.00000578 Iteration 2 RMS(Cart)= 0.00000564 RMS(Int)= 0.00000127 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000127 Iteration 1 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000076 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06489 -0.00001 0.00000 -0.00000 -0.00000 2.06488 R2 2.88900 -0.00000 0.00000 -0.00003 -0.00003 2.88897 R3 2.06471 0.00009 0.00000 0.00004 0.00004 2.06475 R4 2.06501 -0.00008 0.00000 -0.00003 -0.00003 2.06498 R5 2.06489 -0.00001 0.00000 -0.00000 -0.00000 2.06488 R6 2.06471 0.00009 0.00000 0.00004 0.00004 2.06475 R7 2.06501 -0.00008 0.00000 -0.00003 -0.00003 2.06498 A1 1.94368 -0.00004 0.00000 -0.00005 -0.00005 1.94363 A2 1.87559 0.00004 0.00000 0.00247 0.00246 1.87806 A3 1.87765 -0.00002 0.00000 -0.00244 -0.00244 1.87521 A4 1.94267 0.00010 0.00000 0.00137 0.00137 1.94405 A5 1.94419 -0.00006 0.00000 -0.00135 -0.00135 1.94284 A6 1.87667 -0.00002 0.00000 0.00000 0.00001 1.87667 A7 1.94368 -0.00004 0.00000 -0.00005 -0.00005 1.94363 A8 1.94267 0.00010 0.00000 0.00137 0.00137 1.94405 A9 1.94419 -0.00006 0.00000 -0.00135 -0.00135 1.94284 A10 1.87559 0.00004 0.00000 0.00247 0.00246 1.87806 A11 1.87765 -0.00002 0.00000 -0.00244 -0.00244 1.87521 A12 1.87667 -0.00002 0.00000 0.00000 0.00001 1.87667 D1 -1.07338 -0.00006 0.00000 0.00000 0.00000 -1.07338 D2 1.01923 0.00003 0.00000 0.00402 0.00402 1.02326 D3 3.11355 0.00004 0.00000 0.00405 0.00405 3.11760 D4 1.01923 0.00003 0.00000 0.00402 0.00402 1.02326 D5 3.11185 0.00011 0.00000 0.00804 0.00804 3.11990 D6 -1.07701 0.00012 0.00000 0.00807 0.00807 -1.06895 D7 3.11355 0.00004 0.00000 0.00405 0.00405 3.11760 D8 -1.07702 0.00012 0.00000 0.00807 0.00807 -1.06895 D9 1.01730 0.00013 0.00000 0.00809 0.00809 1.02540 Item Value Threshold Converged? Maximum Force 0.000126 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.006239 0.001800 NO RMS Displacement 0.002683 0.001200 NO Predicted change in Energy=-2.620310D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.688333 -0.519259 1.758622 2 6 0 0.006299 0.000687 1.094457 3 6 0 1.425862 -0.000687 1.661906 4 1 0 1.471265 0.519260 2.621887 5 1 0 -0.366903 1.018376 0.957161 6 1 0 -0.033702 -0.498307 0.123125 7 1 0 1.790872 -1.018375 1.819699 8 1 0 2.124402 0.498308 0.985794 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092690 0.000000 3 C 2.179012 1.528777 0.000000 4 H 2.547080 2.179011 1.092690 0.000000 5 H 1.763513 1.092621 2.179257 2.529683 0.000000 6 H 1.761769 1.092740 2.178485 3.089366 1.762659 7 H 2.529685 2.179258 1.092621 1.763513 3.090036 8 H 3.089366 2.178485 1.092740 1.761769 2.545171 6 7 8 6 H 0.000000 7 H 2.545172 0.000000 8 H 2.528804 1.762659 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.6995477 19.9598381 19.9548569 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.2050758843 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000246 0.000826 0.000615 Rot= 1.000000 -0.000069 -0.000000 0.000172 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8583675777 A.U. after 5 cycles NFock= 5 Conv=0.99D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000045035 0.000204779 0.000112947 2 6 0.000043997 -0.000311457 -0.000113053 3 6 0.000046092 0.000311457 -0.000112322 4 1 -0.000045098 -0.000204900 0.000112840 5 1 -0.000000048 -0.000000241 -0.000000272 6 1 -0.000000346 0.000000449 0.000000101 7 1 0.000000331 0.000000238 -0.000000434 8 1 0.000000106 -0.000000325 0.000000193 ------------------------------------------------------------------- Cartesian Forces: Max 0.000311457 RMS 0.000118487 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000188136 RMS 0.000055473 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 598 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.62D-06 DEPred=-2.62D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.89D-02 DXNew= 5.0454D-01 5.6682D-02 Trust test= 1.00D+00 RLast= 1.89D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01411 0.05359 0.05373 0.05374 0.15989 Eigenvalues --- 0.16000 0.16000 0.16000 0.16099 0.16736 Eigenvalues --- 0.28305 0.34632 0.34636 0.34636 0.34636 Eigenvalues --- 0.34642 0.355721000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.41130237D-02 Quartic linear search produced a step of 0.00065. Iteration 1 RMS(Cart)= 0.00000348 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06488 -0.00000 -0.00000 -0.00000 -0.00000 2.06488 R2 2.88897 0.00000 -0.00000 0.00000 0.00000 2.88898 R3 2.06475 -0.00000 0.00000 -0.00000 -0.00000 2.06475 R4 2.06498 -0.00000 -0.00000 -0.00000 -0.00000 2.06498 R5 2.06488 -0.00000 -0.00000 -0.00000 -0.00000 2.06488 R6 2.06475 -0.00000 0.00000 -0.00000 -0.00000 2.06475 R7 2.06498 -0.00000 -0.00000 -0.00000 -0.00000 2.06498 A1 1.94363 0.00000 -0.00000 0.00000 0.00000 1.94363 A2 1.87806 -0.00006 0.00000 0.00000 0.00000 1.87806 A3 1.87521 0.00006 -0.00000 -0.00000 -0.00000 1.87521 A4 1.94405 -0.00003 0.00000 0.00000 0.00000 1.94405 A5 1.94284 0.00003 -0.00000 0.00000 0.00000 1.94284 A6 1.87667 -0.00000 0.00000 -0.00000 -0.00000 1.87667 A7 1.94363 0.00000 -0.00000 0.00000 0.00000 1.94363 A8 1.94405 -0.00003 0.00000 0.00000 0.00000 1.94405 A9 1.94284 0.00003 -0.00000 0.00000 0.00000 1.94284 A10 1.87806 -0.00006 0.00000 0.00000 0.00000 1.87806 A11 1.87521 0.00006 -0.00000 -0.00000 -0.00000 1.87521 A12 1.87667 -0.00000 0.00000 -0.00000 -0.00000 1.87667 D1 -1.07338 0.00019 0.00000 0.00000 0.00000 -1.07338 D2 1.02326 0.00009 0.00000 0.00000 0.00001 1.02326 D3 3.11760 0.00009 0.00000 -0.00000 0.00000 3.11760 D4 1.02326 0.00009 0.00000 0.00000 0.00001 1.02326 D5 3.11990 -0.00002 0.00001 0.00000 0.00001 3.11991 D6 -1.06895 -0.00002 0.00001 0.00000 0.00001 -1.06894 D7 3.11760 0.00009 0.00000 -0.00000 0.00000 3.11760 D8 -1.06895 -0.00002 0.00001 0.00000 0.00001 -1.06894 D9 1.02540 -0.00002 0.00001 -0.00000 0.00000 1.02540 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000008 0.001800 YES RMS Displacement 0.000003 0.001200 YES Predicted change in Energy=-5.886223D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0927 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5288 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0926 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0927 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0927 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0926 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0927 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.3618 -DE/DX = 0.0 ! ! A2 A(1,2,5) 107.6048 -DE/DX = -0.0001 ! ! A3 A(1,2,6) 107.4416 -DE/DX = 0.0001 ! ! A4 A(3,2,5) 111.3856 -DE/DX = 0.0 ! ! A5 A(3,2,6) 111.3165 -DE/DX = 0.0 ! ! A6 A(5,2,6) 107.5254 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.3617 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.3857 -DE/DX = 0.0 ! ! A9 A(2,3,8) 111.3164 -DE/DX = 0.0 ! ! A10 A(4,3,7) 107.6048 -DE/DX = -0.0001 ! ! A11 A(4,3,8) 107.4416 -DE/DX = 0.0001 ! ! A12 A(7,3,8) 107.5254 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -61.5002 -DE/DX = 0.0002 ! ! D2 D(1,2,3,7) 58.6283 -DE/DX = 0.0001 ! ! D3 D(1,2,3,8) 178.6254 -DE/DX = 0.0001 ! ! D4 D(5,2,3,4) 58.6284 -DE/DX = 0.0001 ! ! D5 D(5,2,3,7) 178.7569 -DE/DX = 0.0 ! ! D6 D(5,2,3,8) -61.2461 -DE/DX = 0.0 ! ! D7 D(6,2,3,4) 178.6253 -DE/DX = 0.0001 ! ! D8 D(6,2,3,7) -61.2462 -DE/DX = 0.0 ! ! D9 D(6,2,3,8) 58.7509 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00072975 RMS(Int)= 0.00126634 Iteration 2 RMS(Cart)= 0.00000143 RMS(Int)= 0.00126634 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126634 Iteration 1 RMS(Cart)= 0.00042968 RMS(Int)= 0.00074594 Iteration 2 RMS(Cart)= 0.00025310 RMS(Int)= 0.00083132 Iteration 3 RMS(Cart)= 0.00014911 RMS(Int)= 0.00094686 Iteration 4 RMS(Cart)= 0.00008785 RMS(Int)= 0.00103024 Iteration 5 RMS(Cart)= 0.00005176 RMS(Int)= 0.00108338 Iteration 6 RMS(Cart)= 0.00003049 RMS(Int)= 0.00111587 Iteration 7 RMS(Cart)= 0.00001797 RMS(Int)= 0.00113538 Iteration 8 RMS(Cart)= 0.00001059 RMS(Int)= 0.00114700 Iteration 9 RMS(Cart)= 0.00000624 RMS(Int)= 0.00115389 Iteration 10 RMS(Cart)= 0.00000367 RMS(Int)= 0.00115796 Iteration 11 RMS(Cart)= 0.00000217 RMS(Int)= 0.00116036 Iteration 12 RMS(Cart)= 0.00000128 RMS(Int)= 0.00116178 Iteration 13 RMS(Cart)= 0.00000075 RMS(Int)= 0.00116262 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.688247 -0.517006 1.760278 2 6 0 0.006577 -0.000344 1.093756 3 6 0 1.426144 0.000344 1.661206 4 1 0 1.470061 0.517007 2.623028 5 1 0 -0.366580 1.017425 0.956930 6 1 0 -0.034400 -0.499205 0.122397 7 1 0 1.790797 -1.017424 1.819309 8 1 0 2.125410 0.499205 0.985747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092690 0.000000 3 C 2.179017 1.528780 0.000000 4 H 2.543976 2.179016 1.092690 0.000000 5 H 1.761623 1.092621 2.178145 2.529734 0.000000 6 H 1.763658 1.092740 2.179603 3.090186 1.762655 7 H 2.529736 2.178146 1.092621 1.761623 3.088460 8 H 3.090186 2.179603 1.092740 1.763658 2.545466 6 7 8 6 H 0.000000 7 H 2.545468 0.000000 8 H 2.531200 1.762656 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.6997027 19.9601468 19.9544091 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.2050391037 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000294 -0.000961 -0.000735 Rot= 1.000000 0.000080 -0.000000 -0.000201 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8583682924 A.U. after 5 cycles NFock= 5 Conv=0.68D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000044914 -0.000085564 -0.000038375 2 6 -0.000028880 0.000324717 0.000075197 3 6 -0.000030871 -0.000324719 0.000074257 4 1 -0.000005948 0.000085448 -0.000058769 5 1 -0.000006765 0.000068487 -0.000174550 6 1 -0.000007108 -0.000102434 0.000138895 7 1 0.000125334 -0.000068494 -0.000122061 8 1 -0.000090677 0.000102558 0.000105405 ------------------------------------------------------------------- Cartesian Forces: Max 0.000324719 RMS 0.000125105 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000137514 RMS 0.000074970 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 599 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01412 0.05357 0.05372 0.05376 0.15991 Eigenvalues --- 0.16000 0.16000 0.16000 0.16098 0.16736 Eigenvalues --- 0.28305 0.34632 0.34636 0.34636 0.34636 Eigenvalues --- 0.34642 0.355721000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.23617590D-06 EMin= 1.41161622D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00268179 RMS(Int)= 0.00000577 Iteration 2 RMS(Cart)= 0.00000564 RMS(Int)= 0.00000127 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000127 Iteration 1 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000076 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06489 -0.00001 0.00000 -0.00000 -0.00000 2.06488 R2 2.88898 -0.00000 0.00000 -0.00002 -0.00002 2.88895 R3 2.06475 0.00009 0.00000 0.00004 0.00004 2.06480 R4 2.06498 -0.00008 0.00000 -0.00003 -0.00003 2.06495 R5 2.06489 -0.00001 0.00000 -0.00000 -0.00000 2.06488 R6 2.06475 0.00009 0.00000 0.00004 0.00004 2.06480 R7 2.06498 -0.00008 0.00000 -0.00003 -0.00003 2.06495 A1 1.94363 -0.00004 0.00000 -0.00005 -0.00005 1.94358 A2 1.87513 0.00006 0.00000 0.00246 0.00246 1.87759 A3 1.87813 -0.00004 0.00000 -0.00244 -0.00244 1.87569 A4 1.94249 0.00011 0.00000 0.00138 0.00137 1.94386 A5 1.94440 -0.00007 0.00000 -0.00134 -0.00135 1.94306 A6 1.87667 -0.00002 0.00000 0.00000 0.00000 1.87667 A7 1.94363 -0.00004 0.00000 -0.00005 -0.00005 1.94358 A8 1.94249 0.00011 0.00000 0.00138 0.00137 1.94386 A9 1.94440 -0.00007 0.00000 -0.00134 -0.00135 1.94306 A10 1.87513 0.00006 0.00000 0.00246 0.00246 1.87759 A11 1.87813 -0.00004 0.00000 -0.00244 -0.00244 1.87569 A12 1.87667 -0.00002 0.00000 0.00000 0.00000 1.87667 D1 -1.06466 -0.00012 0.00000 0.00000 0.00000 -1.06465 D2 1.02721 -0.00000 0.00000 0.00402 0.00402 1.03124 D3 3.12155 0.00001 0.00000 0.00405 0.00405 3.12560 D4 1.02721 -0.00000 0.00000 0.00402 0.00402 1.03124 D5 3.11908 0.00012 0.00000 0.00804 0.00804 3.12713 D6 -1.06976 0.00013 0.00000 0.00807 0.00807 -1.06170 D7 3.12155 0.00001 0.00000 0.00405 0.00405 3.12560 D8 -1.06976 0.00013 0.00000 0.00807 0.00807 -1.06170 D9 1.02457 0.00014 0.00000 0.00809 0.00809 1.03266 Item Value Threshold Converged? Maximum Force 0.000126 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.006242 0.001800 NO RMS Displacement 0.002682 0.001200 NO Predicted change in Energy=-2.618748D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.688989 -0.515665 1.760675 2 6 0 0.006350 0.000544 1.094341 3 6 0 1.425905 -0.000544 1.661786 4 1 0 1.470326 0.515666 2.623827 5 1 0 -0.365495 1.018286 0.953627 6 1 0 -0.034473 -0.501694 0.124736 7 1 0 1.792288 -1.018285 1.816168 8 1 0 2.123851 0.501694 0.987493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092689 0.000000 3 C 2.178969 1.528768 0.000000 4 H 2.543878 2.178968 1.092689 0.000000 5 H 1.763230 1.092643 2.179132 2.532278 0.000000 6 H 1.762067 1.092722 2.178618 3.089481 1.762661 7 H 2.532280 2.179133 1.092643 1.763230 3.089923 8 H 3.089482 2.178618 1.092722 1.762067 2.542609 6 7 8 6 H 0.000000 7 H 2.542609 0.000000 8 H 2.531699 1.762661 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.6990818 19.9592382 19.9559293 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.2051892996 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000244 0.000828 0.000611 Rot= 1.000000 -0.000069 -0.000000 0.000173 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8583709110 A.U. after 6 cycles NFock= 6 Conv=0.31D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000029754 0.000136926 0.000074680 2 6 0.000028769 -0.000208179 -0.000074785 3 6 0.000030744 0.000208180 -0.000074104 4 1 -0.000029788 -0.000137054 0.000074585 5 1 -0.000000030 -0.000000251 -0.000000253 6 1 -0.000000331 0.000000426 0.000000120 7 1 0.000000308 0.000000249 -0.000000441 8 1 0.000000080 -0.000000297 0.000000197 ------------------------------------------------------------------- Cartesian Forces: Max 0.000208180 RMS 0.000079052 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000125427 RMS 0.000036984 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 599 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.62D-06 DEPred=-2.62D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.89D-02 DXNew= 5.0454D-01 5.6663D-02 Trust test= 1.00D+00 RLast= 1.89D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01412 0.05362 0.05372 0.05372 0.15990 Eigenvalues --- 0.16000 0.16000 0.16000 0.16098 0.16736 Eigenvalues --- 0.28305 0.34632 0.34636 0.34636 0.34636 Eigenvalues --- 0.34642 0.355721000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.41153355D-02 Quartic linear search produced a step of 0.00066. Iteration 1 RMS(Cart)= 0.00000324 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06488 -0.00000 -0.00000 -0.00000 -0.00000 2.06488 R2 2.88895 0.00000 -0.00000 0.00000 0.00000 2.88896 R3 2.06480 -0.00000 0.00000 -0.00000 -0.00000 2.06480 R4 2.06495 -0.00000 -0.00000 -0.00000 -0.00000 2.06495 R5 2.06488 -0.00000 -0.00000 -0.00000 -0.00000 2.06488 R6 2.06480 -0.00000 0.00000 -0.00000 -0.00000 2.06479 R7 2.06495 -0.00000 -0.00000 -0.00000 -0.00000 2.06494 A1 1.94358 0.00000 -0.00000 0.00000 0.00000 1.94358 A2 1.87759 -0.00004 0.00000 0.00000 0.00000 1.87759 A3 1.87569 0.00004 -0.00000 -0.00000 -0.00000 1.87569 A4 1.94386 -0.00002 0.00000 0.00000 0.00000 1.94386 A5 1.94306 0.00002 -0.00000 0.00000 0.00000 1.94306 A6 1.87667 -0.00000 0.00000 -0.00000 -0.00000 1.87667 A7 1.94358 0.00000 -0.00000 0.00000 0.00000 1.94358 A8 1.94386 -0.00002 0.00000 0.00000 0.00000 1.94386 A9 1.94306 0.00002 -0.00000 0.00000 0.00000 1.94306 A10 1.87759 -0.00004 0.00000 0.00000 0.00000 1.87759 A11 1.87569 0.00004 -0.00000 -0.00000 -0.00000 1.87569 A12 1.87667 -0.00000 0.00000 -0.00000 -0.00000 1.87667 D1 -1.06465 0.00013 0.00000 0.00000 0.00000 -1.06465 D2 1.03124 0.00006 0.00000 0.00000 0.00001 1.03124 D3 3.12560 0.00006 0.00000 -0.00000 0.00000 3.12560 D4 1.03124 0.00006 0.00000 0.00000 0.00001 1.03124 D5 3.12713 -0.00001 0.00001 0.00000 0.00001 3.12713 D6 -1.06170 -0.00001 0.00001 0.00000 0.00001 -1.06169 D7 3.12560 0.00006 0.00000 -0.00000 0.00000 3.12560 D8 -1.06170 -0.00001 0.00001 0.00000 0.00001 -1.06169 D9 1.03266 -0.00001 0.00001 -0.00000 0.00000 1.03267 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000008 0.001800 YES RMS Displacement 0.000003 0.001200 YES Predicted change in Energy=-3.951474D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0927 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5288 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0926 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0927 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0927 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0926 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0927 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.3591 -DE/DX = 0.0 ! ! A2 A(1,2,5) 107.5781 -DE/DX = 0.0 ! ! A3 A(1,2,6) 107.4693 -DE/DX = 0.0 ! ! A4 A(3,2,5) 111.375 -DE/DX = 0.0 ! ! A5 A(3,2,6) 111.3289 -DE/DX = 0.0 ! ! A6 A(5,2,6) 107.5253 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.359 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.375 -DE/DX = 0.0 ! ! A9 A(2,3,8) 111.3289 -DE/DX = 0.0 ! ! A10 A(4,3,7) 107.5781 -DE/DX = 0.0 ! ! A11 A(4,3,8) 107.4693 -DE/DX = 0.0 ! ! A12 A(7,3,8) 107.5253 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -61.0002 -DE/DX = 0.0001 ! ! D2 D(1,2,3,7) 59.0855 -DE/DX = 0.0001 ! ! D3 D(1,2,3,8) 179.0836 -DE/DX = 0.0001 ! ! D4 D(5,2,3,4) 59.0855 -DE/DX = 0.0001 ! ! D5 D(5,2,3,7) 179.1711 -DE/DX = 0.0 ! ! D6 D(5,2,3,8) -60.8308 -DE/DX = 0.0 ! ! D7 D(6,2,3,4) 179.0835 -DE/DX = 0.0001 ! ! D8 D(6,2,3,7) -60.8308 -DE/DX = 0.0 ! ! D9 D(6,2,3,8) 59.1673 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00072903 RMS(Int)= 0.00126635 Iteration 2 RMS(Cart)= 0.00000144 RMS(Int)= 0.00126635 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126635 Iteration 1 RMS(Cart)= 0.00042926 RMS(Int)= 0.00074595 Iteration 2 RMS(Cart)= 0.00025286 RMS(Int)= 0.00083133 Iteration 3 RMS(Cart)= 0.00014897 RMS(Int)= 0.00094688 Iteration 4 RMS(Cart)= 0.00008776 RMS(Int)= 0.00103026 Iteration 5 RMS(Cart)= 0.00005171 RMS(Int)= 0.00108340 Iteration 6 RMS(Cart)= 0.00003047 RMS(Int)= 0.00111589 Iteration 7 RMS(Cart)= 0.00001795 RMS(Int)= 0.00113541 Iteration 8 RMS(Cart)= 0.00001058 RMS(Int)= 0.00114703 Iteration 9 RMS(Cart)= 0.00000623 RMS(Int)= 0.00115392 Iteration 10 RMS(Cart)= 0.00000367 RMS(Int)= 0.00115799 Iteration 11 RMS(Cart)= 0.00000216 RMS(Int)= 0.00116039 Iteration 12 RMS(Cart)= 0.00000127 RMS(Int)= 0.00116181 Iteration 13 RMS(Cart)= 0.00000075 RMS(Int)= 0.00116265 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.688902 -0.513405 1.762319 2 6 0 0.006627 -0.000489 1.093645 3 6 0 1.426184 0.000490 1.661091 4 1 0 1.469129 0.513407 2.624958 5 1 0 -0.365176 1.017332 0.953397 6 1 0 -0.035167 -0.502594 0.124013 7 1 0 1.792215 -1.017332 1.815782 8 1 0 2.124851 0.502594 0.987447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092689 0.000000 3 C 2.178974 1.528770 0.000000 4 H 2.540785 2.178973 1.092689 0.000000 5 H 1.761338 1.092642 2.178020 2.532338 0.000000 6 H 1.763954 1.092722 2.179735 3.090290 1.762657 7 H 2.532339 2.178020 1.092642 1.761338 3.088349 8 H 3.090290 2.179735 1.092722 1.763954 2.542902 6 7 8 6 H 0.000000 7 H 2.542903 0.000000 8 H 2.534087 1.762657 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.6992863 19.9611959 19.9538373 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.2051575560 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000292 -0.000963 -0.000730 Rot= 1.000000 0.000080 -0.000000 -0.000201 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8583702944 A.U. after 5 cycles NFock= 5 Conv=0.59D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000059426 -0.000154249 -0.000075274 2 6 -0.000044066 0.000429219 0.000111743 3 6 -0.000045060 -0.000429223 0.000111204 4 1 0.000008975 0.000154128 -0.000095505 5 1 -0.000006801 0.000067938 -0.000174837 6 1 -0.000007238 -0.000101876 0.000139202 7 1 0.000125559 -0.000067944 -0.000122252 8 1 -0.000090796 0.000102006 0.000105718 ------------------------------------------------------------------- Cartesian Forces: Max 0.000429223 RMS 0.000157245 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000183669 RMS 0.000085316 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 600 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01412 0.05355 0.05372 0.05378 0.15992 Eigenvalues --- 0.16000 0.16000 0.16000 0.16097 0.16736 Eigenvalues --- 0.28305 0.34632 0.34636 0.34636 0.34636 Eigenvalues --- 0.34642 0.355721000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.23432620D-06 EMin= 1.41184498D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00268039 RMS(Int)= 0.00000577 Iteration 2 RMS(Cart)= 0.00000563 RMS(Int)= 0.00000127 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000127 Iteration 1 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000076 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06488 -0.00001 0.00000 -0.00000 -0.00000 2.06488 R2 2.88896 -0.00000 0.00000 -0.00002 -0.00002 2.88894 R3 2.06480 0.00009 0.00000 0.00004 0.00004 2.06484 R4 2.06495 -0.00008 0.00000 -0.00003 -0.00003 2.06491 R5 2.06488 -0.00001 0.00000 -0.00000 -0.00000 2.06488 R6 2.06479 0.00009 0.00000 0.00004 0.00004 2.06484 R7 2.06494 -0.00008 0.00000 -0.00003 -0.00003 2.06491 A1 1.94359 -0.00004 0.00000 -0.00005 -0.00005 1.94354 A2 1.87466 0.00008 0.00000 0.00246 0.00246 1.87712 A3 1.87862 -0.00006 0.00000 -0.00244 -0.00244 1.87618 A4 1.94230 0.00012 0.00000 0.00138 0.00138 1.94368 A5 1.94462 -0.00008 0.00000 -0.00134 -0.00134 1.94327 A6 1.87667 -0.00002 0.00000 0.00000 0.00000 1.87667 A7 1.94358 -0.00004 0.00000 -0.00004 -0.00005 1.94354 A8 1.94230 0.00012 0.00000 0.00138 0.00138 1.94368 A9 1.94462 -0.00008 0.00000 -0.00134 -0.00134 1.94327 A10 1.87466 0.00008 0.00000 0.00246 0.00246 1.87712 A11 1.87862 -0.00006 0.00000 -0.00244 -0.00244 1.87618 A12 1.87667 -0.00002 0.00000 0.00000 0.00000 1.87667 D1 -1.05593 -0.00018 0.00000 0.00000 0.00000 -1.05593 D2 1.03519 -0.00003 0.00000 0.00402 0.00402 1.03921 D3 3.12955 -0.00002 0.00000 0.00404 0.00405 3.13359 D4 1.03519 -0.00003 0.00000 0.00402 0.00402 1.03921 D5 3.12631 0.00013 0.00000 0.00804 0.00804 3.13435 D6 -1.06251 0.00014 0.00000 0.00806 0.00806 -1.05445 D7 3.12955 -0.00002 0.00000 0.00405 0.00405 3.13359 D8 -1.06252 0.00014 0.00000 0.00806 0.00806 -1.05445 D9 1.03184 0.00014 0.00000 0.00809 0.00809 1.03993 Item Value Threshold Converged? Maximum Force 0.000126 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.006246 0.001800 NO RMS Displacement 0.002680 0.001200 NO Predicted change in Energy=-2.617495D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.689644 -0.512061 1.762710 2 6 0 0.006400 0.000400 1.094225 3 6 0 1.425949 -0.000400 1.661667 4 1 0 1.469397 0.512062 2.625753 5 1 0 -0.364093 1.018180 0.950092 6 1 0 -0.035252 -0.505074 0.126359 7 1 0 1.793707 -1.018179 1.812640 8 1 0 2.123296 0.505073 0.989205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092687 0.000000 3 C 2.178931 1.528762 0.000000 4 H 2.540694 2.178930 1.092687 0.000000 5 H 1.762943 1.092664 2.179012 2.534892 0.000000 6 H 1.762362 1.092704 2.178755 3.089579 1.762661 7 H 2.534893 2.179012 1.092664 1.762943 3.089798 8 H 3.089580 2.178756 1.092704 1.762362 2.540061 6 7 8 6 H 0.000000 7 H 2.540062 0.000000 8 H 2.534606 1.762661 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.6988108 19.9585504 19.9569015 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.2052580822 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000243 0.000829 0.000607 Rot= 1.000000 -0.000069 -0.000000 0.000173 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8583729118 A.U. after 5 cycles NFock= 5 Conv=0.96D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000014725 0.000068592 0.000037014 2 6 0.000013694 -0.000104237 -0.000037158 3 6 0.000015730 0.000104237 -0.000036454 4 1 -0.000014711 -0.000068724 0.000036938 5 1 -0.000000024 -0.000000225 -0.000000235 6 1 -0.000000315 0.000000399 0.000000134 7 1 0.000000292 0.000000224 -0.000000437 8 1 0.000000057 -0.000000267 0.000000198 ------------------------------------------------------------------- Cartesian Forces: Max 0.000104237 RMS 0.000039514 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000062654 RMS 0.000018477 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 600 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.62D-06 DEPred=-2.62D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.89D-02 DXNew= 5.0454D-01 5.6651D-02 Trust test= 1.00D+00 RLast= 1.89D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01412 0.05364 0.05369 0.05372 0.15991 Eigenvalues --- 0.16000 0.16000 0.16000 0.16096 0.16736 Eigenvalues --- 0.28305 0.34632 0.34636 0.34636 0.34636 Eigenvalues --- 0.34642 0.355721000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.41168457D-02 Quartic linear search produced a step of 0.00066. Iteration 1 RMS(Cart)= 0.00000305 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06488 -0.00000 -0.00000 -0.00000 -0.00000 2.06488 R2 2.88894 0.00000 -0.00000 0.00000 0.00000 2.88895 R3 2.06484 -0.00000 0.00000 -0.00000 -0.00000 2.06484 R4 2.06491 -0.00000 -0.00000 -0.00000 -0.00000 2.06491 R5 2.06488 -0.00000 -0.00000 -0.00000 -0.00000 2.06488 R6 2.06484 -0.00000 0.00000 -0.00000 -0.00000 2.06484 R7 2.06491 -0.00000 -0.00000 -0.00000 -0.00000 2.06491 A1 1.94354 0.00000 -0.00000 0.00000 0.00000 1.94354 A2 1.87712 -0.00002 0.00000 0.00000 0.00000 1.87713 A3 1.87618 0.00002 -0.00000 -0.00000 -0.00000 1.87617 A4 1.94368 -0.00001 0.00000 0.00000 0.00000 1.94368 A5 1.94327 0.00001 -0.00000 0.00000 0.00000 1.94328 A6 1.87667 -0.00000 0.00000 -0.00000 -0.00000 1.87666 A7 1.94354 0.00000 -0.00000 0.00000 0.00000 1.94354 A8 1.94368 -0.00001 0.00000 0.00000 0.00000 1.94368 A9 1.94327 0.00001 -0.00000 0.00000 0.00000 1.94328 A10 1.87712 -0.00002 0.00000 0.00000 0.00000 1.87713 A11 1.87618 0.00002 -0.00000 -0.00000 -0.00000 1.87617 A12 1.87667 -0.00000 0.00000 -0.00000 -0.00000 1.87666 D1 -1.05593 0.00006 0.00000 0.00000 0.00000 -1.05593 D2 1.03921 0.00003 0.00000 0.00000 0.00000 1.03922 D3 3.13359 0.00003 0.00000 -0.00000 0.00000 3.13360 D4 1.03921 0.00003 0.00000 0.00000 0.00000 1.03922 D5 3.13435 -0.00001 0.00001 0.00000 0.00001 3.13436 D6 -1.05445 -0.00001 0.00001 0.00000 0.00001 -1.05445 D7 3.13359 0.00003 0.00000 -0.00000 0.00000 3.13360 D8 -1.05445 -0.00001 0.00001 0.00000 0.00001 -1.05445 D9 1.03993 -0.00001 0.00001 -0.00000 0.00000 1.03993 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000008 0.001800 YES RMS Displacement 0.000003 0.001200 YES Predicted change in Energy=-2.013811D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0927 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5288 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0927 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0927 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0927 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0927 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0927 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.3565 -DE/DX = 0.0 ! ! A2 A(1,2,5) 107.5513 -DE/DX = 0.0 ! ! A3 A(1,2,6) 107.497 -DE/DX = 0.0 ! ! A4 A(3,2,5) 111.3644 -DE/DX = 0.0 ! ! A5 A(3,2,6) 111.3414 -DE/DX = 0.0 ! ! A6 A(5,2,6) 107.525 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.3565 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.3644 -DE/DX = 0.0 ! ! A9 A(2,3,8) 111.3414 -DE/DX = 0.0 ! ! A10 A(4,3,7) 107.5513 -DE/DX = 0.0 ! ! A11 A(4,3,8) 107.497 -DE/DX = 0.0 ! ! A12 A(7,3,8) 107.5251 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -60.5002 -DE/DX = 0.0001 ! ! D2 D(1,2,3,7) 59.5425 -DE/DX = 0.0 ! ! D3 D(1,2,3,8) 179.5417 -DE/DX = 0.0 ! ! D4 D(5,2,3,4) 59.5426 -DE/DX = 0.0 ! ! D5 D(5,2,3,7) 179.5853 -DE/DX = 0.0 ! ! D6 D(5,2,3,8) -60.4156 -DE/DX = 0.0 ! ! D7 D(6,2,3,4) 179.5417 -DE/DX = 0.0 ! ! D8 D(6,2,3,7) -60.4156 -DE/DX = 0.0 ! ! D9 D(6,2,3,8) 59.5836 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00072832 RMS(Int)= 0.00126636 Iteration 2 RMS(Cart)= 0.00000144 RMS(Int)= 0.00126636 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126636 Iteration 1 RMS(Cart)= 0.00042885 RMS(Int)= 0.00074596 Iteration 2 RMS(Cart)= 0.00025262 RMS(Int)= 0.00083135 Iteration 3 RMS(Cart)= 0.00014883 RMS(Int)= 0.00094690 Iteration 4 RMS(Cart)= 0.00008768 RMS(Int)= 0.00103028 Iteration 5 RMS(Cart)= 0.00005166 RMS(Int)= 0.00108342 Iteration 6 RMS(Cart)= 0.00003044 RMS(Int)= 0.00111592 Iteration 7 RMS(Cart)= 0.00001793 RMS(Int)= 0.00113543 Iteration 8 RMS(Cart)= 0.00001057 RMS(Int)= 0.00114705 Iteration 9 RMS(Cart)= 0.00000623 RMS(Int)= 0.00115394 Iteration 10 RMS(Cart)= 0.00000367 RMS(Int)= 0.00115801 Iteration 11 RMS(Cart)= 0.00000216 RMS(Int)= 0.00116042 Iteration 12 RMS(Cart)= 0.00000127 RMS(Int)= 0.00116184 Iteration 13 RMS(Cart)= 0.00000075 RMS(Int)= 0.00116267 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.689557 -0.509796 1.764342 2 6 0 0.006675 -0.000636 1.093534 3 6 0 1.426226 0.000636 1.660977 4 1 0 1.468209 0.509797 2.626875 5 1 0 -0.363777 1.017224 0.949864 6 1 0 -0.035940 -0.505976 0.125641 7 1 0 1.793636 -1.017224 1.812258 8 1 0 2.124290 0.505976 0.989159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092688 0.000000 3 C 2.178936 1.528764 0.000000 4 H 2.537614 2.178935 1.092688 0.000000 5 H 1.761050 1.092664 2.177899 2.534960 0.000000 6 H 1.764248 1.092704 2.179872 3.090377 1.762657 7 H 2.534961 2.177900 1.092664 1.761050 3.088225 8 H 3.090378 2.179873 1.092703 1.764248 2.540354 6 7 8 6 H 0.000000 7 H 2.540354 0.000000 8 H 2.536988 1.762657 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.6990513 19.9621401 19.9531732 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.2052272000 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000290 -0.000966 -0.000725 Rot= 1.000000 0.000081 -0.000000 -0.000202 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8583709625 A.U. after 5 cycles NFock= 5 Conv=0.92D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000073838 -0.000223279 -0.000111732 2 6 -0.000059072 0.000534295 0.000147876 3 6 -0.000059095 -0.000534300 0.000147726 4 1 0.000023667 0.000223156 -0.000131852 5 1 -0.000006815 0.000067352 -0.000175121 6 1 -0.000007362 -0.000101316 0.000139520 7 1 0.000125766 -0.000067357 -0.000122452 8 1 -0.000090927 0.000101449 0.000106034 ------------------------------------------------------------------- Cartesian Forces: Max 0.000534300 RMS 0.000192282 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000246398 RMS 0.000098095 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 601 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01412 0.05353 0.05372 0.05381 0.15992 Eigenvalues --- 0.16000 0.16000 0.16000 0.16096 0.16736 Eigenvalues --- 0.28305 0.34632 0.34636 0.34636 0.34636 Eigenvalues --- 0.34642 0.355721000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.23304703D-06 EMin= 1.41199343D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00267923 RMS(Int)= 0.00000576 Iteration 2 RMS(Cart)= 0.00000563 RMS(Int)= 0.00000127 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000127 Iteration 1 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000076 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06488 -0.00001 0.00000 -0.00000 -0.00000 2.06488 R2 2.88895 -0.00000 0.00000 -0.00001 -0.00001 2.88894 R3 2.06484 0.00009 0.00000 0.00004 0.00004 2.06488 R4 2.06491 -0.00008 0.00000 -0.00003 -0.00003 2.06488 R5 2.06488 -0.00001 0.00000 -0.00000 -0.00000 2.06488 R6 2.06484 0.00009 0.00000 0.00004 0.00004 2.06488 R7 2.06491 -0.00008 0.00000 -0.00003 -0.00003 2.06488 A1 1.94354 -0.00004 0.00000 -0.00004 -0.00004 1.94350 A2 1.87420 0.00010 0.00000 0.00246 0.00246 1.87665 A3 1.87910 -0.00008 0.00000 -0.00244 -0.00244 1.87666 A4 1.94212 0.00013 0.00000 0.00138 0.00138 1.94349 A5 1.94484 -0.00009 0.00000 -0.00134 -0.00134 1.94350 A6 1.87666 -0.00002 0.00000 -0.00000 -0.00000 1.87666 A7 1.94354 -0.00004 0.00000 -0.00004 -0.00004 1.94350 A8 1.94212 0.00013 0.00000 0.00138 0.00138 1.94349 A9 1.94484 -0.00009 0.00000 -0.00134 -0.00134 1.94350 A10 1.87419 0.00010 0.00000 0.00246 0.00246 1.87665 A11 1.87910 -0.00008 0.00000 -0.00244 -0.00244 1.87666 A12 1.87666 -0.00002 0.00000 -0.00000 -0.00000 1.87666 D1 -1.04720 -0.00025 0.00000 0.00000 0.00000 -1.04720 D2 1.04317 -0.00006 0.00000 0.00402 0.00402 1.04719 D3 3.13754 -0.00005 0.00000 0.00404 0.00404 3.14159 D4 1.04317 -0.00006 0.00000 0.00402 0.00402 1.04719 D5 3.13354 0.00013 0.00000 0.00804 0.00804 3.14158 D6 -1.05527 0.00014 0.00000 0.00806 0.00806 -1.04720 D7 3.13754 -0.00005 0.00000 0.00404 0.00404 3.14159 D8 -1.05527 0.00014 0.00000 0.00806 0.00806 -1.04721 D9 1.03911 0.00015 0.00000 0.00809 0.00809 1.04719 Item Value Threshold Converged? Maximum Force 0.000126 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.006250 0.001800 NO RMS Displacement 0.002679 0.001200 NO Predicted change in Energy=-2.616527D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.690297 -0.508448 1.764728 2 6 0 0.006447 0.000255 1.094110 3 6 0 1.425994 -0.000255 1.661552 4 1 0 1.468479 0.508449 2.627666 5 1 0 -0.362694 1.018059 0.946557 6 1 0 -0.036037 -0.508445 0.127994 7 1 0 1.795131 -1.018058 1.809115 8 1 0 2.122739 0.508445 0.990931 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092685 0.000000 3 C 2.178898 1.528760 0.000000 4 H 2.537530 2.178898 1.092685 0.000000 5 H 1.762655 1.092685 2.178896 2.537524 0.000000 6 H 1.762656 1.092685 2.178897 3.089661 1.762658 7 H 2.537524 2.178896 1.092685 1.762655 3.089659 8 H 3.089661 2.178898 1.092685 1.762656 2.537529 6 7 8 6 H 0.000000 7 H 2.537529 0.000000 8 H 2.537526 1.762659 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.6987278 19.9577740 19.9577721 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.2052809746 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000241 0.000831 0.000604 Rot= 1.000000 -0.000069 -0.000000 0.000174 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8583735791 A.U. after 6 cycles NFock= 6 Conv=0.31D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000177 -0.000000068 -0.000000179 2 6 -0.000001184 0.000000261 0.000000028 3 6 0.000000875 -0.000000260 0.000000741 4 1 0.000000133 -0.000000065 -0.000000279 5 1 -0.000000006 -0.000000241 -0.000000222 6 1 -0.000000302 0.000000373 0.000000152 7 1 0.000000271 0.000000240 -0.000000442 8 1 0.000000035 -0.000000240 0.000000201 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001184 RMS 0.000000398 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001303 RMS 0.000000311 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 601 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.62D-06 DEPred=-2.62D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.89D-02 DXNew= 5.0454D-01 5.6643D-02 Trust test= 1.00D+00 RLast= 1.89D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01412 0.05367 0.05367 0.05372 0.15991 Eigenvalues --- 0.16000 0.16000 0.16000 0.16095 0.16736 Eigenvalues --- 0.28305 0.34633 0.34636 0.34636 0.34636 Eigenvalues --- 0.34642 0.355721000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.41171136D-02 Quartic linear search produced a step of 0.00068. Iteration 1 RMS(Cart)= 0.00000288 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06488 -0.00000 -0.00000 -0.00000 -0.00000 2.06488 R2 2.88894 0.00000 -0.00000 0.00000 0.00000 2.88894 R3 2.06488 -0.00000 0.00000 -0.00000 -0.00000 2.06488 R4 2.06488 -0.00000 -0.00000 -0.00000 -0.00000 2.06488 R5 2.06488 -0.00000 -0.00000 -0.00000 -0.00000 2.06488 R6 2.06488 -0.00000 0.00000 -0.00000 -0.00000 2.06488 R7 2.06488 -0.00000 -0.00000 -0.00000 -0.00000 2.06487 A1 1.94350 -0.00000 -0.00000 0.00000 0.00000 1.94350 A2 1.87665 0.00000 0.00000 0.00000 0.00000 1.87666 A3 1.87666 -0.00000 -0.00000 -0.00000 -0.00000 1.87665 A4 1.94349 0.00000 0.00000 0.00000 0.00000 1.94350 A5 1.94350 0.00000 -0.00000 0.00000 0.00000 1.94350 A6 1.87666 -0.00000 -0.00000 -0.00000 -0.00000 1.87666 A7 1.94350 -0.00000 -0.00000 0.00000 0.00000 1.94350 A8 1.94349 0.00000 0.00000 0.00000 0.00000 1.94350 A9 1.94350 0.00000 -0.00000 0.00000 0.00000 1.94350 A10 1.87665 0.00000 0.00000 0.00000 0.00000 1.87666 A11 1.87666 -0.00000 -0.00000 -0.00000 -0.00000 1.87665 A12 1.87666 -0.00000 -0.00000 -0.00000 -0.00000 1.87666 D1 -1.04720 -0.00000 0.00000 0.00000 0.00000 -1.04720 D2 1.04719 0.00000 0.00000 0.00000 0.00000 1.04719 D3 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D4 1.04719 0.00000 0.00000 0.00000 0.00000 1.04720 D5 3.14158 0.00000 0.00001 0.00000 0.00001 3.14159 D6 -1.04720 0.00000 0.00001 0.00000 0.00001 -1.04720 D7 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D8 -1.04721 0.00000 0.00001 0.00000 0.00001 -1.04720 D9 1.04719 -0.00000 0.00001 -0.00000 0.00000 1.04720 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000008 0.001800 YES RMS Displacement 0.000003 0.001200 YES Predicted change in Energy=-7.251971D-12 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0927 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5288 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0927 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0927 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0927 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0927 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0927 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.3541 -DE/DX = 0.0 ! ! A2 A(1,2,5) 107.5244 -DE/DX = 0.0 ! ! A3 A(1,2,6) 107.5245 -DE/DX = 0.0 ! ! A4 A(3,2,5) 111.354 -DE/DX = 0.0 ! ! A5 A(3,2,6) 111.3541 -DE/DX = 0.0 ! ! A6 A(5,2,6) 107.5247 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.3541 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.354 -DE/DX = 0.0 ! ! A9 A(2,3,8) 111.3541 -DE/DX = 0.0 ! ! A10 A(4,3,7) 107.5243 -DE/DX = 0.0 ! ! A11 A(4,3,8) 107.5245 -DE/DX = 0.0 ! ! A12 A(7,3,8) 107.5247 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -60.0002 -DE/DX = 0.0 ! ! D2 D(1,2,3,7) 59.9996 -DE/DX = 0.0 ! ! D3 D(1,2,3,8) 179.9998 -DE/DX = 0.0 ! ! D4 D(5,2,3,4) 59.9996 -DE/DX = 0.0 ! ! D5 D(5,2,3,7) 179.9994 -DE/DX = 0.0 ! ! D6 D(5,2,3,8) -60.0004 -DE/DX = 0.0 ! ! D7 D(6,2,3,4) 179.9998 -DE/DX = 0.0 ! ! D8 D(6,2,3,7) -60.0005 -DE/DX = 0.0 ! ! D9 D(6,2,3,8) 59.9998 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00072761 RMS(Int)= 0.00126636 Iteration 2 RMS(Cart)= 0.00000144 RMS(Int)= 0.00126636 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126636 Iteration 1 RMS(Cart)= 0.00042844 RMS(Int)= 0.00074597 Iteration 2 RMS(Cart)= 0.00025238 RMS(Int)= 0.00083136 Iteration 3 RMS(Cart)= 0.00014869 RMS(Int)= 0.00094691 Iteration 4 RMS(Cart)= 0.00008760 RMS(Int)= 0.00103029 Iteration 5 RMS(Cart)= 0.00005161 RMS(Int)= 0.00108344 Iteration 6 RMS(Cart)= 0.00003041 RMS(Int)= 0.00111593 Iteration 7 RMS(Cart)= 0.00001792 RMS(Int)= 0.00113545 Iteration 8 RMS(Cart)= 0.00001056 RMS(Int)= 0.00114708 Iteration 9 RMS(Cart)= 0.00000622 RMS(Int)= 0.00115396 Iteration 10 RMS(Cart)= 0.00000367 RMS(Int)= 0.00115804 Iteration 11 RMS(Cart)= 0.00000216 RMS(Int)= 0.00116044 Iteration 12 RMS(Cart)= 0.00000127 RMS(Int)= 0.00116186 Iteration 13 RMS(Cart)= 0.00000075 RMS(Int)= 0.00116270 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.690210 -0.506176 1.766349 2 6 0 0.006720 -0.000783 1.093424 3 6 0 1.426269 0.000783 1.660867 4 1 0 1.467299 0.506177 2.628779 5 1 0 -0.362383 1.017100 0.946330 6 1 0 -0.036721 -0.509351 0.127281 7 1 0 1.795062 -1.017100 1.808736 8 1 0 2.123725 0.509351 0.990885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092686 0.000000 3 C 2.178903 1.528762 0.000000 4 H 2.534461 2.178903 1.092686 0.000000 5 H 1.760759 1.092685 2.177783 2.537600 0.000000 6 H 1.764540 1.092685 2.180014 3.090448 1.762655 7 H 2.537601 2.177783 1.092685 1.760759 3.088088 8 H 3.090448 2.180014 1.092685 1.764540 2.537820 6 7 8 6 H 0.000000 7 H 2.537820 0.000000 8 H 2.539900 1.762655 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.6990186 19.9629859 19.9524252 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.2052548106 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000288 -0.000968 -0.000719 Rot= 1.000000 0.000081 -0.000000 -0.000202 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8583702965 A.U. after 5 cycles NFock= 5 Conv=0.82D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000087969 -0.000292739 -0.000147551 2 6 -0.000073903 0.000639966 0.000183340 3 6 -0.000072796 -0.000639973 0.000183645 4 1 0.000038121 0.000292615 -0.000167546 5 1 -0.000006841 0.000066794 -0.000175413 6 1 -0.000007488 -0.000100764 0.000139827 7 1 0.000125985 -0.000066796 -0.000122647 8 1 -0.000091048 0.000100898 0.000106344 ------------------------------------------------------------------- Cartesian Forces: Max 0.000639973 RMS 0.000228926 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000309150 RMS 0.000112481 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 602 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01412 0.05350 0.05372 0.05383 0.15993 Eigenvalues --- 0.16000 0.16000 0.16000 0.16094 0.16736 Eigenvalues --- 0.28305 0.34633 0.34636 0.34636 0.34636 Eigenvalues --- 0.34642 0.355721000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.23243968D-06 EMin= 1.41201759D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00267837 RMS(Int)= 0.00000576 Iteration 2 RMS(Cart)= 0.00000563 RMS(Int)= 0.00000127 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000127 Iteration 1 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000076 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06488 -0.00001 0.00000 -0.00000 -0.00000 2.06487 R2 2.88894 -0.00000 0.00000 -0.00000 -0.00000 2.88894 R3 2.06488 0.00009 0.00000 0.00004 0.00004 2.06492 R4 2.06488 -0.00008 0.00000 -0.00004 -0.00004 2.06484 R5 2.06488 -0.00001 0.00000 -0.00000 -0.00000 2.06487 R6 2.06488 0.00009 0.00000 0.00004 0.00004 2.06492 R7 2.06488 -0.00008 0.00000 -0.00004 -0.00004 2.06484 A1 1.94350 -0.00004 0.00000 -0.00004 -0.00004 1.94346 A2 1.87372 0.00012 0.00000 0.00246 0.00246 1.87618 A3 1.87958 -0.00011 0.00000 -0.00244 -0.00244 1.87713 A4 1.94193 0.00014 0.00000 0.00138 0.00138 1.94331 A5 1.94506 -0.00010 0.00000 -0.00134 -0.00134 1.94372 A6 1.87665 -0.00002 0.00000 -0.00000 -0.00000 1.87665 A7 1.94350 -0.00004 0.00000 -0.00004 -0.00004 1.94346 A8 1.94193 0.00014 0.00000 0.00138 0.00138 1.94331 A9 1.94506 -0.00010 0.00000 -0.00134 -0.00134 1.94372 A10 1.87372 0.00012 0.00000 0.00246 0.00246 1.87618 A11 1.87958 -0.00011 0.00000 -0.00244 -0.00244 1.87713 A12 1.87665 -0.00002 0.00000 -0.00000 -0.00000 1.87665 D1 -1.03848 -0.00031 0.00000 0.00000 0.00000 -1.03847 D2 1.05115 -0.00009 0.00000 0.00402 0.00402 1.05517 D3 -3.13765 -0.00008 0.00000 0.00404 0.00404 -3.13360 D4 1.05115 -0.00009 0.00000 0.00402 0.00402 1.05517 D5 3.14077 0.00014 0.00000 0.00804 0.00804 -3.13438 D6 -1.04802 0.00015 0.00000 0.00806 0.00806 -1.03996 D7 -3.13765 -0.00008 0.00000 0.00404 0.00404 -3.13360 D8 -1.04802 0.00015 0.00000 0.00806 0.00806 -1.03996 D9 1.04637 0.00016 0.00000 0.00809 0.00809 1.05446 Item Value Threshold Converged? Maximum Force 0.000126 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.006255 0.001800 NO RMS Displacement 0.002678 0.001200 NO Predicted change in Energy=-2.615894D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.690950 -0.504825 1.766730 2 6 0 0.006491 0.000110 1.093995 3 6 0 1.426041 -0.000109 1.661438 4 1 0 1.467573 0.504826 2.629566 5 1 0 -0.361301 1.017922 0.943020 6 1 0 -0.036829 -0.511810 0.129640 7 1 0 1.796559 -1.017922 1.805592 8 1 0 2.122178 0.511810 0.992670 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092683 0.000000 3 C 2.178870 1.528761 0.000000 4 H 2.534385 2.178870 1.092683 0.000000 5 H 1.762364 1.092706 2.178785 2.540174 0.000000 6 H 1.762948 1.092666 2.179043 3.089726 1.762654 7 H 2.540174 2.178784 1.092706 1.762364 3.089507 8 H 3.089726 2.179044 1.092666 1.762948 2.535011 6 7 8 6 H 0.000000 7 H 2.535010 0.000000 8 H 2.540458 1.762654 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.6988415 19.9585407 19.9569101 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.2052588769 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000240 0.000833 0.000600 Rot= 1.000000 -0.000070 0.000000 0.000174 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8583729126 A.U. after 6 cycles NFock= 6 Conv=0.31D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000014852 -0.000069092 -0.000036766 2 6 -0.000015888 0.000105258 0.000036589 3 6 -0.000013675 -0.000105257 0.000037363 4 1 0.000014722 0.000068959 -0.000036901 5 1 0.000000005 -0.000000221 -0.000000206 6 1 -0.000000284 0.000000340 0.000000161 7 1 0.000000251 0.000000221 -0.000000436 8 1 0.000000016 -0.000000208 0.000000196 ------------------------------------------------------------------- Cartesian Forces: Max 0.000105258 RMS 0.000039798 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000062946 RMS 0.000018563 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 602 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.62D-06 DEPred=-2.62D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.89D-02 DXNew= 5.0454D-01 5.6641D-02 Trust test= 1.00D+00 RLast= 1.89D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01412 0.05364 0.05369 0.05372 0.15992 Eigenvalues --- 0.16000 0.16000 0.16000 0.16094 0.16736 Eigenvalues --- 0.28305 0.34633 0.34636 0.34636 0.34636 Eigenvalues --- 0.34642 0.355721000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.41165407D-02 Quartic linear search produced a step of 0.00068. Iteration 1 RMS(Cart)= 0.00000271 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06487 -0.00000 -0.00000 -0.00000 -0.00000 2.06487 R2 2.88894 0.00000 -0.00000 0.00000 0.00000 2.88895 R3 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R4 2.06484 -0.00000 -0.00000 -0.00000 -0.00000 2.06484 R5 2.06487 -0.00000 -0.00000 -0.00000 -0.00000 2.06487 R6 2.06492 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R7 2.06484 -0.00000 -0.00000 -0.00000 -0.00000 2.06484 A1 1.94346 -0.00000 -0.00000 -0.00000 -0.00000 1.94346 A2 1.87618 0.00002 0.00000 0.00000 0.00000 1.87618 A3 1.87713 -0.00002 -0.00000 0.00000 -0.00000 1.87713 A4 1.94331 0.00001 0.00000 0.00000 0.00000 1.94331 A5 1.94372 -0.00001 -0.00000 0.00000 0.00000 1.94372 A6 1.87665 -0.00000 -0.00000 -0.00000 -0.00000 1.87665 A7 1.94346 -0.00000 -0.00000 -0.00000 -0.00000 1.94346 A8 1.94331 0.00001 0.00000 0.00000 0.00000 1.94331 A9 1.94372 -0.00001 -0.00000 0.00000 0.00000 1.94372 A10 1.87618 0.00002 0.00000 0.00000 0.00000 1.87618 A11 1.87713 -0.00002 -0.00000 0.00000 -0.00000 1.87713 A12 1.87665 -0.00000 -0.00000 -0.00000 -0.00000 1.87665 D1 -1.03847 -0.00006 0.00000 0.00000 0.00000 -1.03847 D2 1.05517 -0.00003 0.00000 0.00000 0.00000 1.05517 D3 -3.13360 -0.00003 0.00000 -0.00000 0.00000 -3.13360 D4 1.05517 -0.00003 0.00000 0.00000 0.00000 1.05517 D5 -3.13438 0.00001 0.00001 0.00000 0.00001 -3.13437 D6 -1.03996 0.00001 0.00001 -0.00000 0.00001 -1.03995 D7 -3.13360 -0.00003 0.00000 -0.00000 0.00000 -3.13360 D8 -1.03996 0.00001 0.00001 -0.00000 0.00001 -1.03995 D9 1.05446 0.00001 0.00001 -0.00000 0.00000 1.05446 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000007 0.001800 YES RMS Displacement 0.000003 0.001200 YES Predicted change in Energy=-1.871987D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0927 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5288 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0927 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0927 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0927 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0927 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0927 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.3519 -DE/DX = 0.0 ! ! A2 A(1,2,5) 107.4972 -DE/DX = 0.0 ! ! A3 A(1,2,6) 107.5519 -DE/DX = 0.0 ! ! A4 A(3,2,5) 111.3436 -DE/DX = 0.0 ! ! A5 A(3,2,6) 111.3669 -DE/DX = 0.0 ! ! A6 A(5,2,6) 107.5242 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.3519 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.3436 -DE/DX = 0.0 ! ! A9 A(2,3,8) 111.3669 -DE/DX = 0.0 ! ! A10 A(4,3,7) 107.4972 -DE/DX = 0.0 ! ! A11 A(4,3,8) 107.5519 -DE/DX = 0.0 ! ! A12 A(7,3,8) 107.5242 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -59.5002 -DE/DX = -0.0001 ! ! D2 D(1,2,3,7) 60.4566 -DE/DX = 0.0 ! ! D3 D(1,2,3,8) -179.5422 -DE/DX = 0.0 ! ! D4 D(5,2,3,4) 60.4567 -DE/DX = 0.0 ! ! D5 D(5,2,3,7) -179.5865 -DE/DX = 0.0 ! ! D6 D(5,2,3,8) -59.5853 -DE/DX = 0.0 ! ! D7 D(6,2,3,4) -179.5421 -DE/DX = 0.0 ! ! D8 D(6,2,3,7) -59.5853 -DE/DX = 0.0 ! ! D9 D(6,2,3,8) 60.4159 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00072691 RMS(Int)= 0.00126637 Iteration 2 RMS(Cart)= 0.00000144 RMS(Int)= 0.00126637 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126637 Iteration 1 RMS(Cart)= 0.00042802 RMS(Int)= 0.00074598 Iteration 2 RMS(Cart)= 0.00025214 RMS(Int)= 0.00083137 Iteration 3 RMS(Cart)= 0.00014855 RMS(Int)= 0.00094692 Iteration 4 RMS(Cart)= 0.00008752 RMS(Int)= 0.00103030 Iteration 5 RMS(Cart)= 0.00005157 RMS(Int)= 0.00108345 Iteration 6 RMS(Cart)= 0.00003038 RMS(Int)= 0.00111595 Iteration 7 RMS(Cart)= 0.00001790 RMS(Int)= 0.00113547 Iteration 8 RMS(Cart)= 0.00001055 RMS(Int)= 0.00114709 Iteration 9 RMS(Cart)= 0.00000621 RMS(Int)= 0.00115398 Iteration 10 RMS(Cart)= 0.00000366 RMS(Int)= 0.00115806 Iteration 11 RMS(Cart)= 0.00000216 RMS(Int)= 0.00116046 Iteration 12 RMS(Cart)= 0.00000127 RMS(Int)= 0.00116188 Iteration 13 RMS(Cart)= 0.00000075 RMS(Int)= 0.00116272 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.690863 -0.502548 1.768338 2 6 0 0.006763 -0.000931 1.093315 3 6 0 1.426313 0.000931 1.660758 4 1 0 1.466401 0.502549 2.630670 5 1 0 -0.360994 1.016962 0.942795 6 1 0 -0.037508 -0.512718 0.128933 7 1 0 1.796492 -1.016961 1.805218 8 1 0 2.123157 0.512718 0.992625 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092683 0.000000 3 C 2.178876 1.528764 0.000000 4 H 2.531329 2.178876 1.092683 0.000000 5 H 1.760466 1.092706 2.177672 2.540259 0.000000 6 H 1.764830 1.092666 2.180160 3.090502 1.762650 7 H 2.540259 2.177672 1.092706 1.760466 3.087937 8 H 3.090502 2.180160 1.092666 1.764830 2.535301 6 7 8 6 H 0.000000 7 H 2.535300 0.000000 8 H 2.542824 1.762650 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.6991728 19.9637275 19.9515884 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.2052354446 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000286 -0.000971 -0.000714 Rot= 1.000000 0.000081 -0.000000 -0.000203 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8583682968 A.U. after 5 cycles NFock= 5 Conv=0.94D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000101935 -0.000362498 -0.000182836 2 6 -0.000088555 0.000746109 0.000218282 3 6 -0.000086266 -0.000746117 0.000219063 4 1 0.000052326 0.000362375 -0.000202739 5 1 -0.000006855 0.000066222 -0.000175707 6 1 -0.000007610 -0.000100215 0.000140134 7 1 0.000126195 -0.000066224 -0.000122848 8 1 -0.000091171 0.000100348 0.000106650 ------------------------------------------------------------------- Cartesian Forces: Max 0.000746117 RMS 0.000266526 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000371894 RMS 0.000127929 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 603 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01412 0.05348 0.05371 0.05386 0.15994 Eigenvalues --- 0.16000 0.16000 0.16000 0.16093 0.16736 Eigenvalues --- 0.28305 0.34633 0.34636 0.34636 0.34636 Eigenvalues --- 0.34642 0.355721000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.23238809D-06 EMin= 1.41195760D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00267775 RMS(Int)= 0.00000575 Iteration 2 RMS(Cart)= 0.00000562 RMS(Int)= 0.00000127 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000127 Iteration 1 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000076 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06487 -0.00001 0.00000 -0.00001 -0.00001 2.06487 R2 2.88895 0.00000 0.00000 0.00001 0.00001 2.88895 R3 2.06491 0.00009 0.00000 0.00004 0.00004 2.06495 R4 2.06484 -0.00008 0.00000 -0.00004 -0.00004 2.06480 R5 2.06487 -0.00001 0.00000 -0.00001 -0.00001 2.06487 R6 2.06491 0.00009 0.00000 0.00004 0.00004 2.06495 R7 2.06484 -0.00008 0.00000 -0.00004 -0.00004 2.06480 A1 1.94346 -0.00004 0.00000 -0.00004 -0.00004 1.94342 A2 1.87325 0.00014 0.00000 0.00246 0.00246 1.87570 A3 1.88005 -0.00013 0.00000 -0.00244 -0.00244 1.87761 A4 1.94175 0.00016 0.00000 0.00138 0.00138 1.94314 A5 1.94528 -0.00011 0.00000 -0.00134 -0.00134 1.94394 A6 1.87665 -0.00002 0.00000 -0.00001 -0.00001 1.87664 A7 1.94346 -0.00004 0.00000 -0.00004 -0.00004 1.94342 A8 1.94175 0.00016 0.00000 0.00138 0.00138 1.94313 A9 1.94528 -0.00011 0.00000 -0.00134 -0.00134 1.94394 A10 1.87325 0.00014 0.00000 0.00246 0.00246 1.87570 A11 1.88005 -0.00013 0.00000 -0.00244 -0.00244 1.87761 A12 1.87665 -0.00002 0.00000 -0.00001 -0.00001 1.87664 D1 -1.02975 -0.00037 0.00000 0.00000 0.00000 -1.02975 D2 1.05913 -0.00011 0.00000 0.00402 0.00402 1.06315 D3 -3.12965 -0.00011 0.00000 0.00404 0.00404 -3.12561 D4 1.05913 -0.00011 0.00000 0.00402 0.00402 1.06315 D5 -3.13518 0.00014 0.00000 0.00804 0.00804 -3.12715 D6 -1.04078 0.00015 0.00000 0.00806 0.00806 -1.03271 D7 -3.12965 -0.00011 0.00000 0.00405 0.00405 -3.12561 D8 -1.04078 0.00015 0.00000 0.00806 0.00806 -1.03271 D9 1.05363 0.00016 0.00000 0.00809 0.00809 1.06172 Item Value Threshold Converged? Maximum Force 0.000126 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.006260 0.001800 NO RMS Displacement 0.002678 0.001200 NO Predicted change in Energy=-2.615538D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.691603 -0.501193 1.768713 2 6 0 0.006533 -0.000036 1.093882 3 6 0 1.426088 0.000037 1.661327 4 1 0 1.466679 0.501194 2.631453 5 1 0 -0.359912 1.017770 0.939483 6 1 0 -0.037628 -0.515168 0.131299 7 1 0 1.797991 -1.017770 1.802072 8 1 0 2.121613 0.515168 0.994422 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092680 0.000000 3 C 2.178848 1.528767 0.000000 4 H 2.531260 2.178848 1.092680 0.000000 5 H 1.762070 1.092727 2.178678 2.542842 0.000000 6 H 1.763237 1.092647 2.179194 3.089773 1.762648 7 H 2.542841 2.178677 1.092727 1.762070 3.089341 8 H 3.089774 2.179195 1.092647 1.763237 2.532508 6 7 8 6 H 0.000000 7 H 2.532506 0.000000 8 H 2.543402 1.762648 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.6991444 19.9592068 19.9559597 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.2051913839 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000238 0.000835 0.000597 Rot= 1.000000 -0.000070 0.000000 0.000174 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8583709128 A.U. after 6 cycles NFock= 6 Conv=0.31D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000029310 -0.000138423 -0.000072756 2 6 -0.000030393 0.000210728 0.000072541 3 6 -0.000027949 -0.000210727 0.000073408 4 1 0.000029057 0.000138294 -0.000072942 5 1 0.000000019 -0.000000218 -0.000000196 6 1 -0.000000268 0.000000311 0.000000180 7 1 0.000000232 0.000000218 -0.000000433 8 1 -0.000000007 -0.000000184 0.000000199 ------------------------------------------------------------------- Cartesian Forces: Max 0.000210728 RMS 0.000079523 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000125707 RMS 0.000037067 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 603 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.62D-06 DEPred=-2.62D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.89D-02 DXNew= 5.0454D-01 5.6645D-02 Trust test= 1.00D+00 RLast= 1.89D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01411 0.05362 0.05371 0.05372 0.15992 Eigenvalues --- 0.16000 0.16000 0.16000 0.16092 0.16736 Eigenvalues --- 0.28306 0.34633 0.34636 0.34636 0.34636 Eigenvalues --- 0.34642 0.355721000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.41149214D-02 Quartic linear search produced a step of 0.00069. Iteration 1 RMS(Cart)= 0.00000262 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06487 -0.00000 -0.00000 -0.00000 -0.00000 2.06487 R2 2.88895 0.00000 0.00000 0.00000 0.00000 2.88896 R3 2.06495 -0.00000 0.00000 -0.00000 -0.00000 2.06495 R4 2.06480 -0.00000 -0.00000 -0.00000 -0.00000 2.06480 R5 2.06487 -0.00000 -0.00000 -0.00000 -0.00000 2.06487 R6 2.06495 -0.00000 0.00000 -0.00000 -0.00000 2.06495 R7 2.06480 -0.00000 -0.00000 -0.00000 -0.00000 2.06480 A1 1.94342 -0.00000 -0.00000 -0.00000 -0.00000 1.94342 A2 1.87570 0.00004 0.00000 0.00000 0.00000 1.87571 A3 1.87761 -0.00004 -0.00000 0.00000 -0.00000 1.87761 A4 1.94314 0.00002 0.00000 0.00000 0.00000 1.94314 A5 1.94394 -0.00002 -0.00000 0.00000 0.00000 1.94394 A6 1.87664 -0.00000 -0.00000 -0.00000 -0.00000 1.87664 A7 1.94342 -0.00000 -0.00000 -0.00000 -0.00000 1.94342 A8 1.94313 0.00002 0.00000 0.00000 0.00000 1.94314 A9 1.94394 -0.00002 -0.00000 0.00000 0.00000 1.94394 A10 1.87570 0.00004 0.00000 0.00000 0.00000 1.87571 A11 1.87761 -0.00004 -0.00000 0.00000 -0.00000 1.87761 A12 1.87664 -0.00000 -0.00000 -0.00000 -0.00000 1.87664 D1 -1.02975 -0.00013 0.00000 0.00000 0.00000 -1.02975 D2 1.06315 -0.00006 0.00000 0.00000 0.00000 1.06315 D3 -3.12561 -0.00006 0.00000 -0.00000 0.00000 -3.12560 D4 1.06315 -0.00006 0.00000 0.00000 0.00000 1.06315 D5 -3.12715 0.00001 0.00001 0.00000 0.00001 -3.12714 D6 -1.03271 0.00001 0.00001 -0.00000 0.00001 -1.03271 D7 -3.12561 -0.00006 0.00000 -0.00000 0.00000 -3.12560 D8 -1.03271 0.00001 0.00001 -0.00000 0.00001 -1.03271 D9 1.06172 0.00001 0.00001 -0.00000 0.00000 1.06172 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000007 0.001800 YES RMS Displacement 0.000003 0.001200 YES Predicted change in Energy=-3.815803D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0927 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5288 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0927 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0926 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0927 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0927 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0926 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.3499 -DE/DX = 0.0 ! ! A2 A(1,2,5) 107.4699 -DE/DX = 0.0 ! ! A3 A(1,2,6) 107.5791 -DE/DX = 0.0 ! ! A4 A(3,2,5) 111.3334 -DE/DX = 0.0 ! ! A5 A(3,2,6) 111.3797 -DE/DX = 0.0 ! ! A6 A(5,2,6) 107.5235 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.3499 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.3334 -DE/DX = 0.0 ! ! A9 A(2,3,8) 111.3798 -DE/DX = 0.0 ! ! A10 A(4,3,7) 107.4699 -DE/DX = 0.0 ! ! A11 A(4,3,8) 107.5791 -DE/DX = 0.0 ! ! A12 A(7,3,8) 107.5235 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -59.0002 -DE/DX = -0.0001 ! ! D2 D(1,2,3,7) 60.9137 -DE/DX = -0.0001 ! ! D3 D(1,2,3,8) -179.0841 -DE/DX = -0.0001 ! ! D4 D(5,2,3,4) 60.9138 -DE/DX = -0.0001 ! ! D5 D(5,2,3,7) -179.1723 -DE/DX = 0.0 ! ! D6 D(5,2,3,8) -59.1701 -DE/DX = 0.0 ! ! D7 D(6,2,3,4) -179.0841 -DE/DX = -0.0001 ! ! D8 D(6,2,3,7) -59.1701 -DE/DX = 0.0 ! ! D9 D(6,2,3,8) 60.832 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00072621 RMS(Int)= 0.00126637 Iteration 2 RMS(Cart)= 0.00000145 RMS(Int)= 0.00126637 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126637 Iteration 1 RMS(Cart)= 0.00042761 RMS(Int)= 0.00074599 Iteration 2 RMS(Cart)= 0.00025190 RMS(Int)= 0.00083138 Iteration 3 RMS(Cart)= 0.00014841 RMS(Int)= 0.00094693 Iteration 4 RMS(Cart)= 0.00008744 RMS(Int)= 0.00103032 Iteration 5 RMS(Cart)= 0.00005152 RMS(Int)= 0.00108347 Iteration 6 RMS(Cart)= 0.00003035 RMS(Int)= 0.00111596 Iteration 7 RMS(Cart)= 0.00001788 RMS(Int)= 0.00113548 Iteration 8 RMS(Cart)= 0.00001054 RMS(Int)= 0.00114711 Iteration 9 RMS(Cart)= 0.00000621 RMS(Int)= 0.00115400 Iteration 10 RMS(Cart)= 0.00000366 RMS(Int)= 0.00115807 Iteration 11 RMS(Cart)= 0.00000216 RMS(Int)= 0.00116048 Iteration 12 RMS(Cart)= 0.00000127 RMS(Int)= 0.00116189 Iteration 13 RMS(Cart)= 0.00000075 RMS(Int)= 0.00116273 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.691515 -0.498910 1.770309 2 6 0 0.006803 -0.001079 1.093207 3 6 0 1.426359 0.001080 1.660652 4 1 0 1.465515 0.498910 2.632548 5 1 0 -0.359609 1.016807 0.939260 6 1 0 -0.038302 -0.516079 0.130597 7 1 0 1.797925 -1.016807 1.801701 8 1 0 2.122585 0.516079 0.994378 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092681 0.000000 3 C 2.178854 1.528770 0.000000 4 H 2.528217 2.178854 1.092681 0.000000 5 H 1.760171 1.092726 2.177565 2.542935 0.000000 6 H 1.765117 1.092647 2.180310 3.090539 1.762644 7 H 2.542935 2.177564 1.092726 1.760171 3.087774 8 H 3.090539 2.180311 1.092647 1.765117 2.532796 6 7 8 6 H 0.000000 7 H 2.532795 0.000000 8 H 2.545761 1.762644 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.6995187 19.9643659 19.9506650 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.2051706315 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000284 -0.000973 -0.000709 Rot= 1.000000 0.000081 -0.000000 -0.000203 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8583649647 A.U. after 6 cycles NFock= 6 Conv=0.31D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000115656 -0.000432570 -0.000217485 2 6 -0.000103014 0.000852706 0.000252570 3 6 -0.000099427 -0.000852715 0.000253876 4 1 0.000066271 0.000432451 -0.000237303 5 1 -0.000006868 0.000065658 -0.000176005 6 1 -0.000007732 -0.000099674 0.000140440 7 1 0.000126407 -0.000065659 -0.000123048 8 1 -0.000091292 0.000099802 0.000106956 ------------------------------------------------------------------- Cartesian Forces: Max 0.000852715 RMS 0.000304734 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000434596 RMS 0.000144087 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 604 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01412 0.05345 0.05371 0.05388 0.15994 Eigenvalues --- 0.16000 0.16000 0.16000 0.16092 0.16736 Eigenvalues --- 0.28306 0.34633 0.34636 0.34636 0.34636 Eigenvalues --- 0.34642 0.355721000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.23305917D-06 EMin= 1.41179288D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00267742 RMS(Int)= 0.00000575 Iteration 2 RMS(Cart)= 0.00000562 RMS(Int)= 0.00000127 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000127 Iteration 1 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000076 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06487 -0.00001 0.00000 -0.00001 -0.00001 2.06486 R2 2.88896 0.00000 0.00000 0.00001 0.00001 2.88897 R3 2.06495 0.00009 0.00000 0.00004 0.00004 2.06499 R4 2.06480 -0.00008 0.00000 -0.00004 -0.00004 2.06477 R5 2.06487 -0.00001 0.00000 -0.00001 -0.00001 2.06486 R6 2.06495 0.00009 0.00000 0.00004 0.00004 2.06499 R7 2.06480 -0.00008 0.00000 -0.00004 -0.00004 2.06477 A1 1.94343 -0.00004 0.00000 -0.00003 -0.00004 1.94339 A2 1.87277 0.00016 0.00000 0.00246 0.00246 1.87523 A3 1.88053 -0.00015 0.00000 -0.00244 -0.00244 1.87808 A4 1.94157 0.00017 0.00000 0.00139 0.00138 1.94296 A5 1.94550 -0.00013 0.00000 -0.00134 -0.00134 1.94417 A6 1.87663 -0.00002 0.00000 -0.00001 -0.00001 1.87663 A7 1.94343 -0.00004 0.00000 -0.00003 -0.00004 1.94339 A8 1.94157 0.00017 0.00000 0.00139 0.00138 1.94296 A9 1.94551 -0.00013 0.00000 -0.00133 -0.00134 1.94417 A10 1.87277 0.00016 0.00000 0.00246 0.00246 1.87522 A11 1.88053 -0.00015 0.00000 -0.00244 -0.00244 1.87808 A12 1.87663 -0.00002 0.00000 -0.00001 -0.00001 1.87663 D1 -1.02102 -0.00043 0.00000 0.00000 0.00000 -1.02102 D2 1.06710 -0.00014 0.00000 0.00402 0.00402 1.07112 D3 -3.12166 -0.00013 0.00000 0.00405 0.00405 -3.11761 D4 1.06710 -0.00014 0.00000 0.00402 0.00402 1.07113 D5 -3.12796 0.00015 0.00000 0.00804 0.00804 -3.11992 D6 -1.03353 0.00016 0.00000 0.00806 0.00806 -1.02547 D7 -3.12166 -0.00013 0.00000 0.00405 0.00405 -3.11761 D8 -1.03353 0.00016 0.00000 0.00806 0.00806 -1.02547 D9 1.06089 0.00017 0.00000 0.00809 0.00809 1.06898 Item Value Threshold Converged? Maximum Force 0.000125 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.006265 0.001800 NO RMS Displacement 0.002677 0.001200 NO Predicted change in Energy=-2.615544D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.692255 -0.497552 1.770680 2 6 0 0.006573 -0.000183 1.093770 3 6 0 1.426137 0.000184 1.661218 4 1 0 1.465795 0.497552 2.633327 5 1 0 -0.358528 1.017603 0.935944 6 1 0 -0.038434 -0.518519 0.132970 7 1 0 1.799427 -1.017603 1.798554 8 1 0 2.121045 0.518519 0.996188 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092677 0.000000 3 C 2.178831 1.528777 0.000000 4 H 2.528156 2.178831 1.092678 0.000000 5 H 1.761775 1.092747 2.178576 2.545529 0.000000 6 H 1.763523 1.092627 2.179349 3.089804 1.762640 7 H 2.545527 2.178575 1.092747 1.761775 3.089163 8 H 3.089805 2.179350 1.092627 1.763524 2.530019 6 7 8 6 H 0.000000 7 H 2.530017 0.000000 8 H 2.546359 1.762640 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.6996332 19.9597673 19.9549204 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.2050763677 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000237 0.000836 0.000593 Rot= 1.000000 -0.000070 0.000000 0.000175 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8583675807 A.U. after 5 cycles NFock= 5 Conv=0.78D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000043577 -0.000207992 -0.000108157 2 6 -0.000044702 0.000316556 0.000107912 3 6 -0.000041965 -0.000316555 0.000108898 4 1 0.000043123 0.000207869 -0.000108426 5 1 0.000000034 -0.000000207 -0.000000183 6 1 -0.000000249 0.000000276 0.000000189 7 1 0.000000209 0.000000208 -0.000000426 8 1 -0.000000027 -0.000000155 0.000000193 ------------------------------------------------------------------- Cartesian Forces: Max 0.000316556 RMS 0.000119262 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000188394 RMS 0.000055551 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 604 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.62D-06 DEPred=-2.62D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.89D-02 DXNew= 5.0454D-01 5.6654D-02 Trust test= 1.00D+00 RLast= 1.89D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01411 0.05359 0.05371 0.05374 0.15993 Eigenvalues --- 0.16000 0.16000 0.16000 0.16091 0.16736 Eigenvalues --- 0.28306 0.34633 0.34636 0.34636 0.34636 Eigenvalues --- 0.34642 0.355721000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.41124703D-02 Quartic linear search produced a step of 0.00069. Iteration 1 RMS(Cart)= 0.00000251 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06486 -0.00000 -0.00000 -0.00000 -0.00000 2.06486 R2 2.88897 0.00000 0.00000 0.00000 0.00000 2.88897 R3 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R4 2.06477 -0.00000 -0.00000 -0.00000 -0.00000 2.06477 R5 2.06486 -0.00000 -0.00000 -0.00000 -0.00000 2.06486 R6 2.06499 -0.00000 0.00000 -0.00000 -0.00000 2.06499 R7 2.06477 -0.00000 -0.00000 -0.00000 -0.00000 2.06477 A1 1.94339 -0.00000 -0.00000 -0.00000 -0.00000 1.94339 A2 1.87523 0.00006 0.00000 0.00000 0.00000 1.87523 A3 1.87808 -0.00006 -0.00000 0.00000 -0.00000 1.87808 A4 1.94296 0.00003 0.00000 0.00000 0.00000 1.94296 A5 1.94417 -0.00003 -0.00000 0.00000 0.00000 1.94417 A6 1.87663 -0.00000 -0.00000 -0.00000 -0.00000 1.87662 A7 1.94339 -0.00000 -0.00000 -0.00000 -0.00000 1.94339 A8 1.94296 0.00003 0.00000 0.00000 0.00000 1.94296 A9 1.94417 -0.00003 -0.00000 0.00000 0.00000 1.94417 A10 1.87522 0.00006 0.00000 0.00000 0.00000 1.87523 A11 1.87808 -0.00006 -0.00000 0.00000 -0.00000 1.87808 A12 1.87663 -0.00000 -0.00000 -0.00000 -0.00000 1.87662 D1 -1.02102 -0.00019 0.00000 0.00000 0.00000 -1.02102 D2 1.07112 -0.00009 0.00000 0.00000 0.00000 1.07113 D3 -3.11761 -0.00009 0.00000 -0.00000 0.00000 -3.11761 D4 1.07113 -0.00009 0.00000 0.00000 0.00000 1.07113 D5 -3.11992 0.00002 0.00001 0.00000 0.00001 -3.11991 D6 -1.02547 0.00002 0.00001 -0.00000 0.00001 -1.02546 D7 -3.11761 -0.00009 0.00000 -0.00000 0.00000 -3.11761 D8 -1.02547 0.00002 0.00001 -0.00000 0.00001 -1.02546 D9 1.06898 0.00002 0.00001 -0.00000 0.00000 1.06899 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000007 0.001800 YES RMS Displacement 0.000003 0.001200 YES Predicted change in Energy=-5.761400D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0927 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5288 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0927 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0926 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0927 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0927 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0926 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.348 -DE/DX = 0.0 ! ! A2 A(1,2,5) 107.4425 -DE/DX = 0.0001 ! ! A3 A(1,2,6) 107.6062 -DE/DX = -0.0001 ! ! A4 A(3,2,5) 111.3233 -DE/DX = 0.0 ! ! A5 A(3,2,6) 111.3926 -DE/DX = 0.0 ! ! A6 A(5,2,6) 107.5228 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.3481 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.3233 -DE/DX = 0.0 ! ! A9 A(2,3,8) 111.3927 -DE/DX = 0.0 ! ! A10 A(4,3,7) 107.4425 -DE/DX = 0.0001 ! ! A11 A(4,3,8) 107.6062 -DE/DX = -0.0001 ! ! A12 A(7,3,8) 107.5228 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -58.5002 -DE/DX = -0.0002 ! ! D2 D(1,2,3,7) 61.3709 -DE/DX = -0.0001 ! ! D3 D(1,2,3,8) -178.626 -DE/DX = -0.0001 ! ! D4 D(5,2,3,4) 61.371 -DE/DX = -0.0001 ! ! D5 D(5,2,3,7) -178.758 -DE/DX = 0.0 ! ! D6 D(5,2,3,8) -58.7549 -DE/DX = 0.0 ! ! D7 D(6,2,3,4) -178.626 -DE/DX = -0.0001 ! ! D8 D(6,2,3,7) -58.7549 -DE/DX = 0.0 ! ! D9 D(6,2,3,8) 61.2482 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00072551 RMS(Int)= 0.00126638 Iteration 2 RMS(Cart)= 0.00000145 RMS(Int)= 0.00126638 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126638 Iteration 1 RMS(Cart)= 0.00042720 RMS(Int)= 0.00074599 Iteration 2 RMS(Cart)= 0.00025166 RMS(Int)= 0.00083138 Iteration 3 RMS(Cart)= 0.00014827 RMS(Int)= 0.00094694 Iteration 4 RMS(Cart)= 0.00008735 RMS(Int)= 0.00103032 Iteration 5 RMS(Cart)= 0.00005147 RMS(Int)= 0.00108348 Iteration 6 RMS(Cart)= 0.00003033 RMS(Int)= 0.00111597 Iteration 7 RMS(Cart)= 0.00001787 RMS(Int)= 0.00113550 Iteration 8 RMS(Cart)= 0.00001053 RMS(Int)= 0.00114712 Iteration 9 RMS(Cart)= 0.00000620 RMS(Int)= 0.00115401 Iteration 10 RMS(Cart)= 0.00000366 RMS(Int)= 0.00115808 Iteration 11 RMS(Cart)= 0.00000215 RMS(Int)= 0.00116049 Iteration 12 RMS(Cart)= 0.00000127 RMS(Int)= 0.00116191 Iteration 13 RMS(Cart)= 0.00000075 RMS(Int)= 0.00116274 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.692167 -0.495262 1.772264 2 6 0 0.006841 -0.001228 1.093099 3 6 0 1.426405 0.001229 1.660548 4 1 0 1.464640 0.495263 2.634414 5 1 0 -0.358228 1.016638 0.935722 6 1 0 -0.039103 -0.519433 0.132273 7 1 0 1.799363 -1.016637 1.798187 8 1 0 2.122010 0.519432 0.996144 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092678 0.000000 3 C 2.178837 1.528779 0.000000 4 H 2.525125 2.178837 1.092678 0.000000 5 H 1.759874 1.092746 2.177462 2.545630 0.000000 6 H 1.765402 1.092627 2.180464 3.090559 1.762636 7 H 2.545629 2.177462 1.092746 1.759874 3.087597 8 H 3.090559 2.180465 1.092627 1.765403 2.530306 6 7 8 6 H 0.000000 7 H 2.530304 0.000000 8 H 2.548710 1.762636 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7000508 19.9648993 19.9496545 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.2050591266 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000281 -0.000975 -0.000704 Rot= 1.000000 0.000081 -0.000000 -0.000204 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8583603018 A.U. after 6 cycles NFock= 6 Conv=0.30D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000129200 -0.000502852 -0.000251570 2 6 -0.000117252 0.000959653 0.000286310 3 6 -0.000112370 -0.000959663 0.000288139 4 1 0.000079953 0.000502739 -0.000271338 5 1 -0.000006869 0.000065062 -0.000176303 6 1 -0.000007850 -0.000099127 0.000140753 7 1 0.000126609 -0.000065062 -0.000123256 8 1 -0.000091421 0.000099250 0.000107264 ------------------------------------------------------------------- Cartesian Forces: Max 0.000959663 RMS 0.000343335 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000497223 RMS 0.000160728 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 605 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01412 0.05343 0.05371 0.05390 0.15995 Eigenvalues --- 0.16000 0.16000 0.16000 0.16090 0.16736 Eigenvalues --- 0.28306 0.34633 0.34636 0.34636 0.34636 Eigenvalues --- 0.34642 0.355721000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.23422427D-06 EMin= 1.41154493D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00267732 RMS(Int)= 0.00000575 Iteration 2 RMS(Cart)= 0.00000562 RMS(Int)= 0.00000127 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000127 Iteration 1 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000076 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06486 -0.00001 0.00000 -0.00001 -0.00001 2.06485 R2 2.88897 0.00000 0.00000 0.00002 0.00002 2.88899 R3 2.06499 0.00009 0.00000 0.00004 0.00004 2.06503 R4 2.06477 -0.00008 0.00000 -0.00004 -0.00004 2.06473 R5 2.06486 -0.00001 0.00000 -0.00001 -0.00001 2.06485 R6 2.06499 0.00009 0.00000 0.00004 0.00004 2.06503 R7 2.06477 -0.00008 0.00000 -0.00004 -0.00004 2.06473 A1 1.94339 -0.00004 0.00000 -0.00003 -0.00003 1.94336 A2 1.87229 0.00019 0.00000 0.00246 0.00246 1.87475 A3 1.88100 -0.00017 0.00000 -0.00244 -0.00245 1.87855 A4 1.94140 0.00018 0.00000 0.00139 0.00139 1.94278 A5 1.94573 -0.00014 0.00000 -0.00133 -0.00133 1.94440 A6 1.87662 -0.00002 0.00000 -0.00001 -0.00001 1.87661 A7 1.94339 -0.00004 0.00000 -0.00003 -0.00003 1.94336 A8 1.94140 0.00018 0.00000 0.00139 0.00139 1.94278 A9 1.94573 -0.00014 0.00000 -0.00133 -0.00133 1.94440 A10 1.87229 0.00019 0.00000 0.00246 0.00246 1.87474 A11 1.88100 -0.00017 0.00000 -0.00244 -0.00245 1.87855 A12 1.87662 -0.00002 0.00000 -0.00001 -0.00001 1.87661 D1 -1.01230 -0.00050 0.00000 0.00000 0.00000 -1.01229 D2 1.07508 -0.00017 0.00000 0.00402 0.00402 1.07910 D3 -3.11366 -0.00016 0.00000 0.00405 0.00405 -3.10962 D4 1.07508 -0.00017 0.00000 0.00402 0.00402 1.07911 D5 -3.12072 0.00016 0.00000 0.00804 0.00804 -3.11268 D6 -1.02628 0.00016 0.00000 0.00807 0.00807 -1.01822 D7 -3.11366 -0.00016 0.00000 0.00405 0.00405 -3.10962 D8 -1.02628 0.00016 0.00000 0.00807 0.00807 -1.01822 D9 1.06816 0.00017 0.00000 0.00809 0.00809 1.07625 Item Value Threshold Converged? Maximum Force 0.000125 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.006271 0.001800 NO RMS Displacement 0.002677 0.001200 NO Predicted change in Energy=-2.615796D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.692906 -0.493900 1.772629 2 6 0 0.006610 -0.000330 1.093659 3 6 0 1.426186 0.000331 1.661112 4 1 0 1.464924 0.493901 2.635188 5 1 0 -0.357148 1.017421 0.932404 6 1 0 -0.039246 -0.521864 0.134654 7 1 0 1.800868 -1.017420 1.795038 8 1 0 2.120473 0.521863 0.997968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092674 0.000000 3 C 2.178819 1.528790 0.000000 4 H 2.525072 2.178820 1.092674 0.000000 5 H 1.761478 1.092767 2.178478 2.548233 0.000000 6 H 1.763807 1.092607 2.179508 3.089818 1.762630 7 H 2.548231 2.178478 1.092767 1.761477 3.088972 8 H 3.089819 2.179509 1.092607 1.763808 2.527545 6 7 8 6 H 0.000000 7 H 2.527542 0.000000 8 H 2.549327 1.762630 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7003187 19.9602266 19.9537981 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.2049182370 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000236 0.000838 0.000590 Rot= 1.000000 -0.000070 0.000000 0.000175 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8583629183 A.U. after 5 cycles NFock= 5 Conv=0.77D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000057593 -0.000277799 -0.000142905 2 6 -0.000058784 0.000422738 0.000142619 3 6 -0.000055688 -0.000422737 0.000143750 4 1 0.000056920 0.000277684 -0.000143264 5 1 0.000000046 -0.000000202 -0.000000179 6 1 -0.000000235 0.000000243 0.000000205 7 1 0.000000193 0.000000204 -0.000000421 8 1 -0.000000045 -0.000000131 0.000000195 ------------------------------------------------------------------- Cartesian Forces: Max 0.000422738 RMS 0.000159002 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000250981 RMS 0.000074006 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 605 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.62D-06 DEPred=-2.62D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.89D-02 DXNew= 5.0454D-01 5.6668D-02 Trust test= 1.00D+00 RLast= 1.89D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01411 0.05357 0.05371 0.05376 0.15994 Eigenvalues --- 0.16000 0.16000 0.16000 0.16090 0.16736 Eigenvalues --- 0.28306 0.34633 0.34636 0.34636 0.34636 Eigenvalues --- 0.34642 0.355721000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.41088686D-02 Quartic linear search produced a step of 0.00071. Iteration 1 RMS(Cart)= 0.00000251 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06485 -0.00000 -0.00000 -0.00000 -0.00000 2.06485 R2 2.88899 0.00000 0.00000 0.00000 0.00000 2.88900 R3 2.06503 -0.00000 0.00000 -0.00000 -0.00000 2.06503 R4 2.06473 -0.00000 -0.00000 -0.00000 -0.00000 2.06473 R5 2.06485 -0.00000 -0.00000 -0.00000 -0.00000 2.06485 R6 2.06503 -0.00000 0.00000 -0.00000 -0.00000 2.06503 R7 2.06473 -0.00000 -0.00000 -0.00000 -0.00000 2.06473 A1 1.94336 -0.00000 -0.00000 -0.00000 -0.00000 1.94336 A2 1.87475 0.00008 0.00000 0.00000 0.00000 1.87475 A3 1.87855 -0.00008 -0.00000 0.00000 -0.00000 1.87855 A4 1.94278 0.00005 0.00000 0.00000 0.00000 1.94279 A5 1.94440 -0.00004 -0.00000 0.00000 0.00000 1.94440 A6 1.87661 -0.00000 -0.00000 -0.00000 -0.00000 1.87661 A7 1.94336 -0.00000 -0.00000 -0.00000 -0.00000 1.94336 A8 1.94278 0.00005 0.00000 0.00000 0.00000 1.94279 A9 1.94440 -0.00004 -0.00000 0.00000 0.00000 1.94440 A10 1.87474 0.00008 0.00000 0.00000 0.00000 1.87475 A11 1.87855 -0.00008 -0.00000 0.00000 -0.00000 1.87855 A12 1.87661 -0.00000 -0.00000 -0.00000 -0.00000 1.87661 D1 -1.01229 -0.00025 0.00000 0.00000 0.00000 -1.01229 D2 1.07910 -0.00011 0.00000 0.00000 0.00000 1.07911 D3 -3.10962 -0.00011 0.00000 -0.00000 0.00000 -3.10961 D4 1.07911 -0.00011 0.00000 0.00000 0.00000 1.07911 D5 -3.11268 0.00002 0.00001 0.00000 0.00001 -3.11268 D6 -1.01822 0.00002 0.00001 -0.00000 0.00001 -1.01821 D7 -3.10962 -0.00011 0.00000 -0.00000 0.00000 -3.10961 D8 -1.01822 0.00002 0.00001 -0.00000 0.00001 -1.01821 D9 1.07625 0.00002 0.00001 -0.00000 0.00000 1.07625 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000006 0.001800 YES RMS Displacement 0.000003 0.001200 YES Predicted change in Energy=-7.703806D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0927 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5288 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0928 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0926 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0927 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0928 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0926 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.3463 -DE/DX = 0.0 ! ! A2 A(1,2,5) 107.415 -DE/DX = 0.0001 ! ! A3 A(1,2,6) 107.633 -DE/DX = -0.0001 ! ! A4 A(3,2,5) 111.3134 -DE/DX = 0.0 ! ! A5 A(3,2,6) 111.4057 -DE/DX = 0.0 ! ! A6 A(5,2,6) 107.5219 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.3464 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.3133 -DE/DX = 0.0 ! ! A9 A(2,3,8) 111.4057 -DE/DX = 0.0 ! ! A10 A(4,3,7) 107.4149 -DE/DX = 0.0001 ! ! A11 A(4,3,8) 107.633 -DE/DX = -0.0001 ! ! A12 A(7,3,8) 107.5218 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -58.0002 -DE/DX = -0.0003 ! ! D2 D(1,2,3,7) 61.8281 -DE/DX = -0.0001 ! ! D3 D(1,2,3,8) -178.1679 -DE/DX = -0.0001 ! ! D4 D(5,2,3,4) 61.8282 -DE/DX = -0.0001 ! ! D5 D(5,2,3,7) -178.3435 -DE/DX = 0.0 ! ! D6 D(5,2,3,8) -58.3395 -DE/DX = 0.0 ! ! D7 D(6,2,3,4) -178.1678 -DE/DX = -0.0001 ! ! D8 D(6,2,3,7) -58.3395 -DE/DX = 0.0 ! ! D9 D(6,2,3,8) 61.6645 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00072481 RMS(Int)= 0.00126638 Iteration 2 RMS(Cart)= 0.00000145 RMS(Int)= 0.00126638 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126638 Iteration 1 RMS(Cart)= 0.00042680 RMS(Int)= 0.00074600 Iteration 2 RMS(Cart)= 0.00025142 RMS(Int)= 0.00083138 Iteration 3 RMS(Cart)= 0.00014812 RMS(Int)= 0.00094694 Iteration 4 RMS(Cart)= 0.00008727 RMS(Int)= 0.00103033 Iteration 5 RMS(Cart)= 0.00005142 RMS(Int)= 0.00108348 Iteration 6 RMS(Cart)= 0.00003030 RMS(Int)= 0.00111598 Iteration 7 RMS(Cart)= 0.00001785 RMS(Int)= 0.00113550 Iteration 8 RMS(Cart)= 0.00001052 RMS(Int)= 0.00114713 Iteration 9 RMS(Cart)= 0.00000620 RMS(Int)= 0.00115402 Iteration 10 RMS(Cart)= 0.00000365 RMS(Int)= 0.00115809 Iteration 11 RMS(Cart)= 0.00000215 RMS(Int)= 0.00116050 Iteration 12 RMS(Cart)= 0.00000127 RMS(Int)= 0.00116191 Iteration 13 RMS(Cart)= 0.00000075 RMS(Int)= 0.00116275 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.692818 -0.491605 1.774200 2 6 0 0.006876 -0.001378 1.092994 3 6 0 1.426452 0.001379 1.660447 4 1 0 1.463777 0.491605 2.636266 5 1 0 -0.356852 1.016453 0.932184 6 1 0 -0.039910 -0.522780 0.133962 7 1 0 1.800805 -1.016453 1.794675 8 1 0 2.121431 0.522780 0.997924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092674 0.000000 3 C 2.178825 1.528793 0.000000 4 H 2.522055 2.178826 1.092675 0.000000 5 H 1.759575 1.092766 2.177365 2.548343 0.000000 6 H 1.765685 1.092607 2.180623 3.090562 1.762625 7 H 2.548341 2.177364 1.092766 1.759575 3.087407 8 H 3.090563 2.180624 1.092607 1.765685 2.527830 6 7 8 6 H 0.000000 7 H 2.527827 0.000000 8 H 2.551670 1.762625 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7007795 19.9653297 19.9485602 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.2049036101 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000279 -0.000978 -0.000698 Rot= 1.000000 0.000082 -0.000000 -0.000204 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8583543108 A.U. after 6 cycles NFock= 6 Conv=0.30D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000142497 -0.000573351 -0.000284995 2 6 -0.000131283 0.001066910 0.000319385 3 6 -0.000125004 -0.001066920 0.000321779 4 1 0.000093359 0.000573246 -0.000304725 5 1 -0.000006870 0.000064480 -0.000176604 6 1 -0.000007967 -0.000098589 0.000141058 7 1 0.000126812 -0.000064479 -0.000123461 8 1 -0.000091544 0.000098703 0.000107564 ------------------------------------------------------------------- Cartesian Forces: Max 0.001066920 RMS 0.000382193 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000559740 RMS 0.000177700 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 606 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01411 0.05340 0.05370 0.05393 0.15995 Eigenvalues --- 0.16000 0.16000 0.16000 0.16089 0.16736 Eigenvalues --- 0.28306 0.34633 0.34636 0.34636 0.34636 Eigenvalues --- 0.34642 0.355721000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.23601264D-06 EMin= 1.41118182D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00267750 RMS(Int)= 0.00000575 Iteration 2 RMS(Cart)= 0.00000562 RMS(Int)= 0.00000127 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000127 Iteration 1 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000076 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06486 -0.00001 0.00000 -0.00001 -0.00001 2.06485 R2 2.88900 0.00000 0.00000 0.00003 0.00003 2.88903 R3 2.06503 0.00009 0.00000 0.00004 0.00004 2.06507 R4 2.06473 -0.00008 0.00000 -0.00004 -0.00004 2.06469 R5 2.06486 -0.00001 0.00000 -0.00001 -0.00001 2.06485 R6 2.06503 0.00009 0.00000 0.00004 0.00004 2.06507 R7 2.06473 -0.00008 0.00000 -0.00004 -0.00004 2.06469 A1 1.94337 -0.00004 0.00000 -0.00003 -0.00003 1.94333 A2 1.87181 0.00021 0.00000 0.00246 0.00246 1.87426 A3 1.88146 -0.00019 0.00000 -0.00245 -0.00245 1.87902 A4 1.94122 0.00019 0.00000 0.00139 0.00139 1.94261 A5 1.94596 -0.00015 0.00000 -0.00133 -0.00133 1.94462 A6 1.87660 -0.00002 0.00000 -0.00001 -0.00001 1.87659 A7 1.94337 -0.00004 0.00000 -0.00003 -0.00003 1.94333 A8 1.94122 0.00019 0.00000 0.00139 0.00139 1.94261 A9 1.94596 -0.00015 0.00000 -0.00133 -0.00133 1.94463 A10 1.87181 0.00021 0.00000 0.00246 0.00246 1.87426 A11 1.88146 -0.00019 0.00000 -0.00245 -0.00245 1.87902 A12 1.87660 -0.00002 0.00000 -0.00001 -0.00001 1.87659 D1 -1.00357 -0.00056 0.00000 0.00000 0.00000 -1.00357 D2 1.08306 -0.00020 0.00000 0.00402 0.00402 1.08709 D3 -3.10567 -0.00019 0.00000 0.00405 0.00405 -3.10162 D4 1.08306 -0.00020 0.00000 0.00402 0.00402 1.08709 D5 -3.11349 0.00016 0.00000 0.00804 0.00804 -3.10544 D6 -1.01903 0.00017 0.00000 0.00807 0.00807 -1.01097 D7 -3.10567 -0.00019 0.00000 0.00405 0.00405 -3.10162 D8 -1.01903 0.00017 0.00000 0.00807 0.00807 -1.01096 D9 1.07542 0.00018 0.00000 0.00810 0.00809 1.08351 Item Value Threshold Converged? Maximum Force 0.000125 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.006278 0.001800 NO RMS Displacement 0.002677 0.001200 NO Predicted change in Energy=-2.616360D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.693557 -0.490239 1.774561 2 6 0 0.006645 -0.000477 1.093549 3 6 0 1.426237 0.000478 1.661008 4 1 0 1.464064 0.490240 2.637037 5 1 0 -0.355772 1.017223 0.928862 6 1 0 -0.040065 -0.525202 0.136350 7 1 0 1.802312 -1.017223 1.791523 8 1 0 2.119898 0.525202 0.999762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092670 0.000000 3 C 2.178813 1.528807 0.000000 4 H 2.522010 2.178814 1.092671 0.000000 5 H 1.761178 1.092786 2.178386 2.550956 0.000000 6 H 1.764089 1.092587 2.179671 3.089816 1.762617 7 H 2.550954 2.178385 1.092786 1.761178 3.088767 8 H 3.089816 2.179672 1.092587 1.764089 2.525084 6 7 8 6 H 0.000000 7 H 2.525082 0.000000 8 H 2.552306 1.762617 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7011961 19.9605811 19.9525903 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.2047143981 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000234 0.000840 0.000586 Rot= 1.000000 -0.000070 0.000000 0.000175 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8583569280 A.U. after 5 cycles NFock= 5 Conv=0.75D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000071390 -0.000347772 -0.000177004 2 6 -0.000072652 0.000529171 0.000176672 3 6 -0.000069116 -0.000529169 0.000177981 4 1 0.000070430 0.000347667 -0.000177481 5 1 0.000000062 -0.000000197 -0.000000172 6 1 -0.000000217 0.000000208 0.000000222 7 1 0.000000170 0.000000199 -0.000000413 8 1 -0.000000066 -0.000000106 0.000000194 ------------------------------------------------------------------- Cartesian Forces: Max 0.000529171 RMS 0.000198714 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000313428 RMS 0.000092419 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 606 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.62D-06 DEPred=-2.62D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.89D-02 DXNew= 5.0454D-01 5.6688D-02 Trust test= 1.00D+00 RLast= 1.89D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01410 0.05354 0.05370 0.05378 0.15994 Eigenvalues --- 0.16000 0.16000 0.16000 0.16088 0.16736 Eigenvalues --- 0.28306 0.34633 0.34636 0.34636 0.34636 Eigenvalues --- 0.34642 0.355721000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.41042767D-02 Quartic linear search produced a step of 0.00072. Iteration 1 RMS(Cart)= 0.00000252 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06485 -0.00000 -0.00000 -0.00000 -0.00000 2.06485 R2 2.88903 0.00000 0.00000 0.00000 0.00000 2.88903 R3 2.06507 -0.00000 0.00000 -0.00000 -0.00000 2.06507 R4 2.06469 -0.00000 -0.00000 -0.00000 -0.00000 2.06469 R5 2.06485 -0.00000 -0.00000 -0.00000 -0.00000 2.06485 R6 2.06507 -0.00000 0.00000 -0.00000 -0.00000 2.06507 R7 2.06469 -0.00000 -0.00000 -0.00000 -0.00000 2.06469 A1 1.94333 -0.00000 -0.00000 -0.00000 -0.00000 1.94333 A2 1.87426 0.00011 0.00000 0.00000 0.00000 1.87427 A3 1.87902 -0.00010 -0.00000 0.00000 -0.00000 1.87902 A4 1.94261 0.00006 0.00000 0.00000 0.00000 1.94261 A5 1.94462 -0.00006 -0.00000 0.00000 0.00000 1.94462 A6 1.87659 -0.00000 -0.00000 -0.00000 -0.00000 1.87659 A7 1.94333 -0.00000 -0.00000 -0.00000 -0.00000 1.94333 A8 1.94261 0.00006 0.00000 0.00000 0.00000 1.94261 A9 1.94463 -0.00006 -0.00000 0.00000 0.00000 1.94463 A10 1.87426 0.00011 0.00000 0.00000 0.00000 1.87426 A11 1.87902 -0.00010 -0.00000 0.00000 -0.00000 1.87902 A12 1.87659 -0.00000 -0.00000 -0.00000 -0.00000 1.87659 D1 -1.00357 -0.00031 0.00000 0.00000 0.00000 -1.00357 D2 1.08709 -0.00014 0.00000 -0.00000 0.00000 1.08709 D3 -3.10162 -0.00014 0.00000 -0.00000 0.00000 -3.10162 D4 1.08709 -0.00014 0.00000 -0.00000 0.00000 1.08709 D5 -3.10544 0.00003 0.00001 -0.00000 0.00001 -3.10544 D6 -1.01097 0.00003 0.00001 -0.00000 0.00001 -1.01096 D7 -3.10162 -0.00014 0.00000 -0.00000 0.00000 -3.10161 D8 -1.01096 0.00003 0.00001 -0.00000 0.00001 -1.01096 D9 1.08351 0.00003 0.00001 -0.00000 0.00001 1.08352 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000006 0.001800 YES RMS Displacement 0.000003 0.001200 YES Predicted change in Energy=-9.645128D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0927 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5288 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0928 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0926 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0927 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0928 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0926 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.3448 -DE/DX = 0.0 ! ! A2 A(1,2,5) 107.3874 -DE/DX = 0.0001 ! ! A3 A(1,2,6) 107.6597 -DE/DX = -0.0001 ! ! A4 A(3,2,5) 111.3035 -DE/DX = 0.0001 ! ! A5 A(3,2,6) 111.4187 -DE/DX = -0.0001 ! ! A6 A(5,2,6) 107.5208 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.3449 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.3035 -DE/DX = 0.0001 ! ! A9 A(2,3,8) 111.4188 -DE/DX = -0.0001 ! ! A10 A(4,3,7) 107.3873 -DE/DX = 0.0001 ! ! A11 A(4,3,8) 107.6597 -DE/DX = -0.0001 ! ! A12 A(7,3,8) 107.5208 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -57.5002 -DE/DX = -0.0003 ! ! D2 D(1,2,3,7) 62.2854 -DE/DX = -0.0001 ! ! D3 D(1,2,3,8) -177.7097 -DE/DX = -0.0001 ! ! D4 D(5,2,3,4) 62.2855 -DE/DX = -0.0001 ! ! D5 D(5,2,3,7) -177.9289 -DE/DX = 0.0 ! ! D6 D(5,2,3,8) -57.924 -DE/DX = 0.0 ! ! D7 D(6,2,3,4) -177.7096 -DE/DX = -0.0001 ! ! D8 D(6,2,3,7) -57.924 -DE/DX = 0.0 ! ! D9 D(6,2,3,8) 62.0808 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00072412 RMS(Int)= 0.00126638 Iteration 2 RMS(Cart)= 0.00000145 RMS(Int)= 0.00126638 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126638 Iteration 1 RMS(Cart)= 0.00042639 RMS(Int)= 0.00074600 Iteration 2 RMS(Cart)= 0.00025118 RMS(Int)= 0.00083139 Iteration 3 RMS(Cart)= 0.00014798 RMS(Int)= 0.00094694 Iteration 4 RMS(Cart)= 0.00008719 RMS(Int)= 0.00103033 Iteration 5 RMS(Cart)= 0.00005137 RMS(Int)= 0.00108349 Iteration 6 RMS(Cart)= 0.00003027 RMS(Int)= 0.00111599 Iteration 7 RMS(Cart)= 0.00001783 RMS(Int)= 0.00113551 Iteration 8 RMS(Cart)= 0.00001051 RMS(Int)= 0.00114713 Iteration 9 RMS(Cart)= 0.00000619 RMS(Int)= 0.00115402 Iteration 10 RMS(Cart)= 0.00000365 RMS(Int)= 0.00115809 Iteration 11 RMS(Cart)= 0.00000215 RMS(Int)= 0.00116050 Iteration 12 RMS(Cart)= 0.00000127 RMS(Int)= 0.00116192 Iteration 13 RMS(Cart)= 0.00000075 RMS(Int)= 0.00116276 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.693469 -0.487938 1.776120 2 6 0 0.006909 -0.001528 1.092889 3 6 0 1.426501 0.001529 1.660348 4 1 0 1.462926 0.487938 2.638105 5 1 0 -0.355480 1.016254 0.928643 6 1 0 -0.040725 -0.526121 0.135664 7 1 0 1.802251 -1.016253 1.791164 8 1 0 2.120848 0.526120 0.999719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092671 0.000000 3 C 2.178819 1.528810 0.000000 4 H 2.519006 2.178820 1.092671 0.000000 5 H 1.759274 1.092786 2.177272 2.551074 0.000000 6 H 1.765964 1.092587 2.180786 3.090549 1.762613 7 H 2.551071 2.177271 1.092786 1.759274 3.087204 8 H 3.090549 2.180787 1.092587 1.765964 2.525368 6 7 8 6 H 0.000000 7 H 2.525365 0.000000 8 H 2.554643 1.762613 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7016992 19.9656559 19.9473818 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.2047030172 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000277 -0.000980 -0.000693 Rot= 1.000000 0.000082 -0.000000 -0.000205 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8583469950 A.U. after 6 cycles NFock= 6 Conv=0.29D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000155556 -0.000644013 -0.000317763 2 6 -0.000145102 0.001174410 0.000351797 3 6 -0.000137335 -0.001174420 0.000354791 4 1 0.000106484 0.000643917 -0.000337473 5 1 -0.000006866 0.000063895 -0.000176908 6 1 -0.000008083 -0.000098054 0.000141362 7 1 0.000127013 -0.000063893 -0.000123670 8 1 -0.000091666 0.000098158 0.000107863 ------------------------------------------------------------------- Cartesian Forces: Max 0.001174420 RMS 0.000421214 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000622114 RMS 0.000194898 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 607 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01411 0.05338 0.05370 0.05395 0.15996 Eigenvalues --- 0.16000 0.16000 0.16000 0.16088 0.16736 Eigenvalues --- 0.28306 0.34633 0.34636 0.34636 0.34636 Eigenvalues --- 0.34642 0.355721000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.23839746D-06 EMin= 1.41071962D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00267794 RMS(Int)= 0.00000575 Iteration 2 RMS(Cart)= 0.00000563 RMS(Int)= 0.00000127 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000127 Iteration 1 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000076 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06485 -0.00001 0.00000 -0.00001 -0.00001 2.06484 R2 2.88903 0.00000 0.00000 0.00003 0.00003 2.88907 R3 2.06507 0.00009 0.00000 0.00004 0.00004 2.06510 R4 2.06469 -0.00008 0.00000 -0.00004 -0.00004 2.06465 R5 2.06485 -0.00001 0.00000 -0.00001 -0.00001 2.06484 R6 2.06507 0.00009 0.00000 0.00004 0.00004 2.06510 R7 2.06469 -0.00008 0.00000 -0.00004 -0.00004 2.06465 A1 1.94334 -0.00004 0.00000 -0.00003 -0.00003 1.94331 A2 1.87132 0.00023 0.00000 0.00246 0.00246 1.87378 A3 1.88193 -0.00021 0.00000 -0.00245 -0.00245 1.87948 A4 1.94105 0.00020 0.00000 0.00139 0.00139 1.94244 A5 1.94618 -0.00016 0.00000 -0.00133 -0.00133 1.94485 A6 1.87659 -0.00002 0.00000 -0.00002 -0.00001 1.87657 A7 1.94334 -0.00004 0.00000 -0.00003 -0.00003 1.94331 A8 1.94105 0.00020 0.00000 0.00139 0.00139 1.94244 A9 1.94619 -0.00016 0.00000 -0.00133 -0.00133 1.94486 A10 1.87132 0.00023 0.00000 0.00246 0.00246 1.87378 A11 1.88193 -0.00021 0.00000 -0.00245 -0.00245 1.87948 A12 1.87659 -0.00002 0.00000 -0.00002 -0.00001 1.87657 D1 -0.99484 -0.00062 0.00000 0.00000 0.00000 -0.99484 D2 1.09104 -0.00023 0.00000 0.00402 0.00402 1.09507 D3 -3.09767 -0.00022 0.00000 0.00405 0.00405 -3.09362 D4 1.09105 -0.00023 0.00000 0.00402 0.00403 1.09507 D5 -3.10625 0.00017 0.00000 0.00805 0.00805 -3.09820 D6 -1.01178 0.00018 0.00000 0.00807 0.00807 -1.00371 D7 -3.09767 -0.00022 0.00000 0.00405 0.00405 -3.09362 D8 -1.01178 0.00018 0.00000 0.00807 0.00807 -1.00371 D9 1.08269 0.00018 0.00000 0.00810 0.00810 1.09078 Item Value Threshold Converged? Maximum Force 0.000125 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.006285 0.001800 NO RMS Displacement 0.002678 0.001200 NO Predicted change in Energy=-2.617223D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.694208 -0.486568 1.776476 2 6 0 0.006677 -0.000625 1.093440 3 6 0 1.426288 0.000626 1.660907 4 1 0 1.463216 0.486569 2.638872 5 1 0 -0.354400 1.017011 0.925317 6 1 0 -0.040891 -0.528534 0.138060 7 1 0 1.803761 -1.017010 1.788010 8 1 0 2.119318 0.528533 1.001569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092666 0.000000 3 C 2.178812 1.528828 0.000000 4 H 2.518969 2.178813 1.092667 0.000000 5 H 1.760878 1.092806 2.178298 2.553697 0.000000 6 H 1.764367 1.092567 2.179837 3.089796 1.762603 7 H 2.553694 2.178297 1.092806 1.760877 3.088550 8 H 3.089796 2.179839 1.092567 1.764367 2.522638 6 7 8 6 H 0.000000 7 H 2.522635 0.000000 8 H 2.555297 1.762603 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7022640 19.9608313 19.9512988 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.2044655907 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000233 0.000842 0.000583 Rot= 1.000000 -0.000070 0.000000 0.000176 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8583496133 A.U. after 5 cycles NFock= 5 Conv=0.73D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000084946 -0.000417879 -0.000210433 2 6 -0.000086298 0.000635800 0.000210048 3 6 -0.000082238 -0.000635798 0.000211569 4 1 0.000083651 0.000417785 -0.000211047 5 1 0.000000078 -0.000000191 -0.000000166 6 1 -0.000000200 0.000000172 0.000000239 7 1 0.000000148 0.000000193 -0.000000404 8 1 -0.000000087 -0.000000082 0.000000193 ------------------------------------------------------------------- Cartesian Forces: Max 0.000635800 RMS 0.000238378 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000375703 RMS 0.000110781 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 607 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.62D-06 DEPred=-2.62D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.89D-02 DXNew= 5.0454D-01 5.6714D-02 Trust test= 1.00D+00 RLast= 1.89D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01410 0.05352 0.05370 0.05381 0.15995 Eigenvalues --- 0.16000 0.16000 0.16000 0.16087 0.16736 Eigenvalues --- 0.28305 0.34633 0.34636 0.34636 0.34636 Eigenvalues --- 0.34642 0.355731000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.40986967D-02 Quartic linear search produced a step of 0.00072. Iteration 1 RMS(Cart)= 0.00000259 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06484 -0.00000 -0.00000 -0.00000 -0.00000 2.06484 R2 2.88907 0.00000 0.00000 0.00000 0.00000 2.88907 R3 2.06510 -0.00000 0.00000 -0.00000 -0.00000 2.06510 R4 2.06465 -0.00000 -0.00000 -0.00000 -0.00000 2.06465 R5 2.06484 -0.00000 -0.00000 -0.00000 -0.00000 2.06484 R6 2.06510 -0.00000 0.00000 -0.00000 -0.00000 2.06510 R7 2.06465 -0.00000 -0.00000 -0.00000 -0.00000 2.06465 A1 1.94331 -0.00000 -0.00000 -0.00000 -0.00000 1.94331 A2 1.87378 0.00013 0.00000 0.00000 0.00000 1.87378 A3 1.87948 -0.00013 -0.00000 0.00000 -0.00000 1.87948 A4 1.94244 0.00007 0.00000 0.00000 0.00000 1.94245 A5 1.94485 -0.00007 -0.00000 0.00000 0.00000 1.94485 A6 1.87657 -0.00000 -0.00000 -0.00000 -0.00000 1.87657 A7 1.94331 -0.00000 -0.00000 -0.00000 -0.00000 1.94331 A8 1.94244 0.00007 0.00000 0.00000 0.00000 1.94244 A9 1.94486 -0.00007 -0.00000 0.00000 0.00000 1.94486 A10 1.87378 0.00013 0.00000 0.00000 0.00000 1.87378 A11 1.87948 -0.00013 -0.00000 0.00000 -0.00000 1.87948 A12 1.87657 -0.00000 -0.00000 -0.00000 -0.00000 1.87657 D1 -0.99484 -0.00038 0.00000 0.00000 0.00000 -0.99484 D2 1.09507 -0.00017 0.00000 -0.00000 0.00000 1.09507 D3 -3.09362 -0.00017 0.00000 -0.00000 0.00000 -3.09362 D4 1.09507 -0.00017 0.00000 -0.00000 0.00000 1.09507 D5 -3.09820 0.00004 0.00001 -0.00000 0.00000 -3.09820 D6 -1.00371 0.00004 0.00001 -0.00000 0.00001 -1.00370 D7 -3.09362 -0.00017 0.00000 -0.00000 0.00000 -3.09362 D8 -1.00371 0.00004 0.00001 -0.00000 0.00001 -1.00370 D9 1.09078 0.00004 0.00001 -0.00000 0.00001 1.09079 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000006 0.001800 YES RMS Displacement 0.000003 0.001200 YES Predicted change in Energy=-1.158253D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0927 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5288 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0928 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0926 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0927 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0928 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0926 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.3435 -DE/DX = 0.0 ! ! A2 A(1,2,5) 107.3596 -DE/DX = 0.0001 ! ! A3 A(1,2,6) 107.6862 -DE/DX = -0.0001 ! ! A4 A(3,2,5) 111.2938 -DE/DX = 0.0001 ! ! A5 A(3,2,6) 111.4319 -DE/DX = -0.0001 ! ! A6 A(5,2,6) 107.5196 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.3436 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.2938 -DE/DX = 0.0001 ! ! A9 A(2,3,8) 111.432 -DE/DX = -0.0001 ! ! A10 A(4,3,7) 107.3596 -DE/DX = 0.0001 ! ! A11 A(4,3,8) 107.6862 -DE/DX = -0.0001 ! ! A12 A(7,3,8) 107.5196 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -57.0002 -DE/DX = -0.0004 ! ! D2 D(1,2,3,7) 62.7429 -DE/DX = -0.0002 ! ! D3 D(1,2,3,8) -177.2515 -DE/DX = -0.0002 ! ! D4 D(5,2,3,4) 62.743 -DE/DX = -0.0002 ! ! D5 D(5,2,3,7) -177.514 -DE/DX = 0.0 ! ! D6 D(5,2,3,8) -57.5083 -DE/DX = 0.0 ! ! D7 D(6,2,3,4) -177.2513 -DE/DX = -0.0002 ! ! D8 D(6,2,3,7) -57.5083 -DE/DX = 0.0 ! ! D9 D(6,2,3,8) 62.4974 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00072343 RMS(Int)= 0.00126638 Iteration 2 RMS(Cart)= 0.00000145 RMS(Int)= 0.00126638 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126638 Iteration 1 RMS(Cart)= 0.00042598 RMS(Int)= 0.00074600 Iteration 2 RMS(Cart)= 0.00025094 RMS(Int)= 0.00083139 Iteration 3 RMS(Cart)= 0.00014784 RMS(Int)= 0.00094695 Iteration 4 RMS(Cart)= 0.00008711 RMS(Int)= 0.00103033 Iteration 5 RMS(Cart)= 0.00005132 RMS(Int)= 0.00108349 Iteration 6 RMS(Cart)= 0.00003024 RMS(Int)= 0.00111599 Iteration 7 RMS(Cart)= 0.00001782 RMS(Int)= 0.00113551 Iteration 8 RMS(Cart)= 0.00001050 RMS(Int)= 0.00114713 Iteration 9 RMS(Cart)= 0.00000619 RMS(Int)= 0.00115402 Iteration 10 RMS(Cart)= 0.00000364 RMS(Int)= 0.00115810 Iteration 11 RMS(Cart)= 0.00000215 RMS(Int)= 0.00116050 Iteration 12 RMS(Cart)= 0.00000127 RMS(Int)= 0.00116192 Iteration 13 RMS(Cart)= 0.00000075 RMS(Int)= 0.00116276 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.694120 -0.484261 1.778022 2 6 0 0.006939 -0.001678 1.092785 3 6 0 1.426550 0.001679 1.660252 4 1 0 1.462086 0.484262 2.639932 5 1 0 -0.354112 1.016039 0.925100 6 1 0 -0.041546 -0.529455 0.137379 7 1 0 1.803702 -1.016038 1.787654 8 1 0 2.120261 0.529455 1.001527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092667 0.000000 3 C 2.178818 1.528831 0.000000 4 H 2.515979 2.178819 1.092667 0.000000 5 H 1.758972 1.092805 2.177184 2.553822 0.000000 6 H 1.766241 1.092567 2.180952 3.090518 1.762599 7 H 2.553819 2.177183 1.092805 1.758971 3.086988 8 H 3.090519 2.180954 1.092567 1.766241 2.522920 6 7 8 6 H 0.000000 7 H 2.522917 0.000000 8 H 2.557626 1.762599 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7028095 19.9658770 19.9461198 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.2044572273 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000275 -0.000982 -0.000687 Rot= 1.000000 0.000082 -0.000000 -0.000205 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8583383584 A.U. after 6 cycles NFock= 6 Conv=0.29D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000168373 -0.000714794 -0.000349855 2 6 -0.000158693 0.001282089 0.000383531 3 6 -0.000149364 -0.001282099 0.000387157 4 1 0.000119318 0.000714708 -0.000369565 5 1 -0.000006859 0.000063307 -0.000177213 6 1 -0.000008197 -0.000097521 0.000141665 7 1 0.000127211 -0.000063304 -0.000123880 8 1 -0.000091789 0.000097614 0.000108160 ------------------------------------------------------------------- Cartesian Forces: Max 0.001282099 RMS 0.000460326 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000684312 RMS 0.000212247 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 608 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01410 0.05335 0.05370 0.05397 0.15996 Eigenvalues --- 0.16000 0.16000 0.16000 0.16086 0.16736 Eigenvalues --- 0.28305 0.34633 0.34636 0.34636 0.34636 Eigenvalues --- 0.34642 0.355731000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.24137532D-06 EMin= 1.41015854D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00267863 RMS(Int)= 0.00000576 Iteration 2 RMS(Cart)= 0.00000563 RMS(Int)= 0.00000127 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000127 Iteration 1 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06484 -0.00001 0.00000 -0.00001 -0.00001 2.06483 R2 2.88907 0.00000 0.00000 0.00004 0.00004 2.88911 R3 2.06510 0.00009 0.00000 0.00004 0.00004 2.06514 R4 2.06465 -0.00008 0.00000 -0.00004 -0.00004 2.06461 R5 2.06484 -0.00001 0.00000 -0.00001 -0.00001 2.06483 R6 2.06510 0.00009 0.00000 0.00004 0.00004 2.06514 R7 2.06465 -0.00008 0.00000 -0.00004 -0.00004 2.06461 A1 1.94332 -0.00004 0.00000 -0.00002 -0.00003 1.94329 A2 1.87084 0.00025 0.00000 0.00246 0.00246 1.87329 A3 1.88239 -0.00023 0.00000 -0.00245 -0.00245 1.87994 A4 1.94088 0.00021 0.00000 0.00140 0.00139 1.94228 A5 1.94641 -0.00017 0.00000 -0.00133 -0.00133 1.94508 A6 1.87657 -0.00002 0.00000 -0.00002 -0.00002 1.87655 A7 1.94332 -0.00004 0.00000 -0.00002 -0.00003 1.94329 A8 1.94088 0.00021 0.00000 0.00139 0.00139 1.94228 A9 1.94642 -0.00017 0.00000 -0.00133 -0.00133 1.94509 A10 1.87084 0.00025 0.00000 0.00246 0.00246 1.87329 A11 1.88239 -0.00023 0.00000 -0.00245 -0.00245 1.87994 A12 1.87657 -0.00002 0.00000 -0.00002 -0.00002 1.87655 D1 -0.98612 -0.00068 0.00000 0.00000 0.00000 -0.98611 D2 1.09903 -0.00026 0.00000 0.00403 0.00403 1.10306 D3 -3.08967 -0.00025 0.00000 0.00405 0.00405 -3.08562 D4 1.09903 -0.00026 0.00000 0.00403 0.00403 1.10306 D5 -3.09901 0.00017 0.00000 0.00805 0.00805 -3.09096 D6 -1.00453 0.00018 0.00000 0.00808 0.00808 -0.99645 D7 -3.08967 -0.00025 0.00000 0.00405 0.00405 -3.08562 D8 -1.00453 0.00018 0.00000 0.00808 0.00808 -0.99645 D9 1.08996 0.00019 0.00000 0.00810 0.00810 1.09806 Item Value Threshold Converged? Maximum Force 0.000125 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.006292 0.001800 NO RMS Displacement 0.002679 0.001200 NO Predicted change in Energy=-2.618383D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.694859 -0.482888 1.778373 2 6 0 0.006707 -0.000773 1.093333 3 6 0 1.426341 0.000774 1.660809 4 1 0 1.462380 0.482888 2.640695 5 1 0 -0.353032 1.016783 0.921771 6 1 0 -0.041724 -0.531860 0.139782 7 1 0 1.805215 -1.016783 1.784497 8 1 0 2.118734 0.531859 1.003392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092662 0.000000 3 C 2.178816 1.528853 0.000000 4 H 2.515950 2.178817 1.092662 0.000000 5 H 1.760575 1.092824 2.178215 2.556456 0.000000 6 H 1.764642 1.092546 2.180008 3.089759 1.762587 7 H 2.556452 2.178214 1.092824 1.760575 3.088319 8 H 3.089759 2.180010 1.092546 1.764642 2.520206 6 7 8 6 H 0.000000 7 H 2.520202 0.000000 8 H 2.558300 1.762587 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7035221 19.9609766 19.9499239 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.2041716956 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000232 0.000844 0.000580 Rot= 1.000000 -0.000070 0.000000 0.000176 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8583409780 A.U. after 5 cycles NFock= 5 Conv=0.71D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000098255 -0.000488076 -0.000243171 2 6 -0.000099710 0.000742562 0.000242730 3 6 -0.000095051 -0.000742560 0.000244493 4 1 0.000096575 0.000487995 -0.000243943 5 1 0.000000094 -0.000000185 -0.000000161 6 1 -0.000000182 0.000000136 0.000000256 7 1 0.000000126 0.000000187 -0.000000395 8 1 -0.000000107 -0.000000059 0.000000191 ------------------------------------------------------------------- Cartesian Forces: Max 0.000742562 RMS 0.000277972 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000437773 RMS 0.000129084 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 608 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.62D-06 DEPred=-2.62D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.89D-02 DXNew= 5.0454D-01 5.6744D-02 Trust test= 1.00D+00 RLast= 1.89D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01409 0.05349 0.05370 0.05383 0.15995 Eigenvalues --- 0.16000 0.16000 0.16000 0.16086 0.16736 Eigenvalues --- 0.28305 0.34633 0.34636 0.34636 0.34636 Eigenvalues --- 0.34641 0.355731000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.40921336D-02 Quartic linear search produced a step of 0.00073. Iteration 1 RMS(Cart)= 0.00000269 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06483 -0.00000 -0.00000 -0.00000 -0.00000 2.06483 R2 2.88911 0.00000 0.00000 0.00000 0.00000 2.88912 R3 2.06514 -0.00000 0.00000 -0.00000 -0.00000 2.06514 R4 2.06461 -0.00000 -0.00000 -0.00000 -0.00000 2.06461 R5 2.06483 -0.00000 -0.00000 -0.00000 -0.00000 2.06483 R6 2.06514 -0.00000 0.00000 -0.00000 -0.00000 2.06514 R7 2.06461 -0.00000 -0.00000 -0.00000 -0.00000 2.06461 A1 1.94329 -0.00000 -0.00000 -0.00000 -0.00000 1.94329 A2 1.87329 0.00015 0.00000 0.00000 0.00000 1.87330 A3 1.87994 -0.00015 -0.00000 0.00000 -0.00000 1.87994 A4 1.94228 0.00008 0.00000 0.00000 0.00000 1.94228 A5 1.94508 -0.00008 -0.00000 0.00000 0.00000 1.94508 A6 1.87655 0.00000 -0.00000 -0.00000 -0.00000 1.87655 A7 1.94329 -0.00000 -0.00000 -0.00000 -0.00000 1.94329 A8 1.94228 0.00008 0.00000 0.00000 0.00000 1.94228 A9 1.94509 -0.00008 -0.00000 0.00000 0.00000 1.94509 A10 1.87329 0.00015 0.00000 0.00000 0.00000 1.87330 A11 1.87994 -0.00015 -0.00000 0.00000 -0.00000 1.87994 A12 1.87655 0.00000 -0.00000 -0.00000 -0.00000 1.87655 D1 -0.98611 -0.00044 0.00000 0.00000 0.00000 -0.98611 D2 1.10306 -0.00020 0.00000 -0.00000 0.00000 1.10306 D3 -3.08562 -0.00020 0.00000 0.00000 0.00000 -3.08562 D4 1.10306 -0.00020 0.00000 -0.00000 0.00000 1.10306 D5 -3.09096 0.00004 0.00001 -0.00000 0.00000 -3.09095 D6 -0.99645 0.00004 0.00001 -0.00000 0.00001 -0.99644 D7 -3.08562 -0.00020 0.00000 0.00000 0.00000 -3.08562 D8 -0.99645 0.00004 0.00001 -0.00000 0.00001 -0.99644 D9 1.09806 0.00004 0.00001 0.00000 0.00001 1.09806 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000006 0.001800 YES RMS Displacement 0.000003 0.001200 YES Predicted change in Energy=-1.351535D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0927 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5289 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0928 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0925 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0927 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0928 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0925 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.3423 -DE/DX = 0.0 ! ! A2 A(1,2,5) 107.3318 -DE/DX = 0.0001 ! ! A3 A(1,2,6) 107.7125 -DE/DX = -0.0001 ! ! A4 A(3,2,5) 111.2843 -DE/DX = 0.0001 ! ! A5 A(3,2,6) 111.4451 -DE/DX = -0.0001 ! ! A6 A(5,2,6) 107.5183 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.3424 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.2842 -DE/DX = 0.0001 ! ! A9 A(2,3,8) 111.4452 -DE/DX = -0.0001 ! ! A10 A(4,3,7) 107.3318 -DE/DX = 0.0001 ! ! A11 A(4,3,8) 107.7125 -DE/DX = -0.0001 ! ! A12 A(7,3,8) 107.5183 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -56.5002 -DE/DX = -0.0004 ! ! D2 D(1,2,3,7) 63.2005 -DE/DX = -0.0002 ! ! D3 D(1,2,3,8) -176.7931 -DE/DX = -0.0002 ! ! D4 D(5,2,3,4) 63.2006 -DE/DX = -0.0002 ! ! D5 D(5,2,3,7) -177.0988 -DE/DX = 0.0 ! ! D6 D(5,2,3,8) -57.0923 -DE/DX = 0.0 ! ! D7 D(6,2,3,4) -176.793 -DE/DX = -0.0002 ! ! D8 D(6,2,3,7) -57.0923 -DE/DX = 0.0 ! ! D9 D(6,2,3,8) 62.9141 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00072274 RMS(Int)= 0.00126638 Iteration 2 RMS(Cart)= 0.00000146 RMS(Int)= 0.00126638 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126638 Iteration 1 RMS(Cart)= 0.00042558 RMS(Int)= 0.00074600 Iteration 2 RMS(Cart)= 0.00025071 RMS(Int)= 0.00083139 Iteration 3 RMS(Cart)= 0.00014770 RMS(Int)= 0.00094694 Iteration 4 RMS(Cart)= 0.00008702 RMS(Int)= 0.00103033 Iteration 5 RMS(Cart)= 0.00005127 RMS(Int)= 0.00108348 Iteration 6 RMS(Cart)= 0.00003021 RMS(Int)= 0.00111598 Iteration 7 RMS(Cart)= 0.00001780 RMS(Int)= 0.00113550 Iteration 8 RMS(Cart)= 0.00001049 RMS(Int)= 0.00114713 Iteration 9 RMS(Cart)= 0.00000618 RMS(Int)= 0.00115402 Iteration 10 RMS(Cart)= 0.00000364 RMS(Int)= 0.00115809 Iteration 11 RMS(Cart)= 0.00000215 RMS(Int)= 0.00116050 Iteration 12 RMS(Cart)= 0.00000126 RMS(Int)= 0.00116192 Iteration 13 RMS(Cart)= 0.00000074 RMS(Int)= 0.00116275 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.694770 -0.480575 1.779907 2 6 0 0.006967 -0.001828 1.092683 3 6 0 1.426600 0.001829 1.660159 4 1 0 1.461258 0.480576 2.641746 5 1 0 -0.352747 1.015809 0.921556 6 1 0 -0.042374 -0.532784 0.139107 7 1 0 1.805157 -1.015808 1.784145 8 1 0 2.119670 0.532783 1.003350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092662 0.000000 3 C 2.178822 1.528856 0.000000 4 H 2.512974 2.178823 1.092662 0.000000 5 H 1.758668 1.092824 2.177101 2.556589 0.000000 6 H 1.766514 1.092546 2.181123 3.090471 1.762583 7 H 2.556585 2.177100 1.092824 1.758667 3.086759 8 H 3.090471 2.181124 1.092546 1.766514 2.520487 6 7 8 6 H 0.000000 7 H 2.520483 0.000000 8 H 2.560621 1.762582 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7041097 19.9659927 19.9447749 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.2041663538 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000273 -0.000985 -0.000682 Rot= 1.000000 0.000082 -0.000000 -0.000206 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8583284057 A.U. after 6 cycles NFock= 6 Conv=0.29D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000180940 -0.000785651 -0.000381253 2 6 -0.000172050 0.001389884 0.000414570 3 6 -0.000161084 -0.001389894 0.000418857 4 1 0.000131855 0.000785578 -0.000400982 5 1 -0.000006846 0.000062716 -0.000177519 6 1 -0.000008309 -0.000096992 0.000141967 7 1 0.000127406 -0.000062713 -0.000124094 8 1 -0.000091912 0.000097072 0.000108454 ------------------------------------------------------------------- Cartesian Forces: Max 0.001389894 RMS 0.000499475 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000746301 RMS 0.000229691 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 609 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01409 0.05333 0.05369 0.05399 0.15997 Eigenvalues --- 0.16000 0.16000 0.16000 0.16085 0.16736 Eigenvalues --- 0.28305 0.34633 0.34636 0.34636 0.34636 Eigenvalues --- 0.34641 0.355731000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.24494159D-06 EMin= 1.40949907D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00267958 RMS(Int)= 0.00000576 Iteration 2 RMS(Cart)= 0.00000563 RMS(Int)= 0.00000128 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000128 Iteration 1 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06483 -0.00001 0.00000 -0.00001 -0.00001 2.06482 R2 2.88912 0.00001 0.00000 0.00005 0.00005 2.88917 R3 2.06514 0.00009 0.00000 0.00004 0.00004 2.06517 R4 2.06461 -0.00008 0.00000 -0.00004 -0.00004 2.06457 R5 2.06483 -0.00001 0.00000 -0.00001 -0.00001 2.06482 R6 2.06514 0.00009 0.00000 0.00004 0.00004 2.06517 R7 2.06461 -0.00008 0.00000 -0.00004 -0.00004 2.06457 A1 1.94330 -0.00004 0.00000 -0.00002 -0.00002 1.94327 A2 1.87035 0.00027 0.00000 0.00246 0.00246 1.87281 A3 1.88285 -0.00025 0.00000 -0.00245 -0.00245 1.88039 A4 1.94072 0.00022 0.00000 0.00140 0.00140 1.94211 A5 1.94664 -0.00018 0.00000 -0.00133 -0.00133 1.94532 A6 1.87654 -0.00002 0.00000 -0.00002 -0.00002 1.87652 A7 1.94330 -0.00004 0.00000 -0.00002 -0.00002 1.94327 A8 1.94071 0.00022 0.00000 0.00140 0.00140 1.94211 A9 1.94665 -0.00018 0.00000 -0.00133 -0.00133 1.94532 A10 1.87035 0.00027 0.00000 0.00246 0.00246 1.87281 A11 1.88285 -0.00025 0.00000 -0.00245 -0.00245 1.88039 A12 1.87654 -0.00002 0.00000 -0.00002 -0.00002 1.87652 D1 -0.97739 -0.00075 0.00000 0.00000 0.00000 -0.97739 D2 1.10702 -0.00028 0.00000 0.00403 0.00403 1.11105 D3 -3.08167 -0.00027 0.00000 0.00405 0.00405 -3.07762 D4 1.10702 -0.00028 0.00000 0.00403 0.00403 1.11105 D5 -3.09176 0.00018 0.00000 0.00806 0.00806 -3.08370 D6 -0.99727 0.00019 0.00000 0.00808 0.00808 -0.98918 D7 -3.08167 -0.00027 0.00000 0.00405 0.00405 -3.07762 D8 -0.99727 0.00019 0.00000 0.00808 0.00808 -0.98918 D9 1.09723 0.00020 0.00000 0.00811 0.00811 1.10534 Item Value Threshold Converged? Maximum Force 0.000125 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.006300 0.001800 NO RMS Displacement 0.002680 0.001200 NO Predicted change in Energy=-2.619837D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.695510 -0.479198 1.780252 2 6 0 0.006734 -0.000921 1.093227 3 6 0 1.426394 0.000922 1.660713 4 1 0 1.461556 0.479198 2.642506 5 1 0 -0.351668 1.016540 0.918221 6 1 0 -0.042564 -0.535180 0.141518 7 1 0 1.806673 -1.016540 1.780986 8 1 0 2.118146 0.535179 1.005228 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092657 0.000000 3 C 2.178825 1.528882 0.000000 4 H 2.512953 2.178827 1.092657 0.000000 5 H 1.760272 1.092843 2.178137 2.559233 0.000000 6 H 1.764914 1.092525 2.180183 3.089705 1.762569 7 H 2.559229 2.178135 1.092843 1.760271 3.088076 8 H 3.089705 2.180185 1.092525 1.764914 2.517788 6 7 8 6 H 0.000000 7 H 2.517784 0.000000 8 H 2.561314 1.762568 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7049697 19.9610166 19.9484664 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.2038328258 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000230 0.000847 0.000576 Rot= 1.000000 -0.000071 0.000000 0.000177 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8583310269 A.U. after 5 cycles NFock= 5 Conv=0.70D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000111310 -0.000558321 -0.000275203 2 6 -0.000112879 0.000849393 0.000274700 3 6 -0.000107548 -0.000849392 0.000276734 4 1 0.000109195 0.000558254 -0.000276152 5 1 0.000000111 -0.000000178 -0.000000156 6 1 -0.000000165 0.000000100 0.000000273 7 1 0.000000103 0.000000181 -0.000000385 8 1 -0.000000126 -0.000000037 0.000000190 ------------------------------------------------------------------- Cartesian Forces: Max 0.000849393 RMS 0.000317475 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000499606 RMS 0.000147316 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 609 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.62D-06 DEPred=-2.62D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.89D-02 DXNew= 5.0454D-01 5.6780D-02 Trust test= 1.00D+00 RLast= 1.89D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01408 0.05347 0.05369 0.05385 0.15996 Eigenvalues --- 0.16000 0.16000 0.16000 0.16084 0.16736 Eigenvalues --- 0.28305 0.34633 0.34636 0.34636 0.34636 Eigenvalues --- 0.34641 0.355731000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.40845938D-02 Quartic linear search produced a step of 0.00074. Iteration 1 RMS(Cart)= 0.00000283 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06482 -0.00000 -0.00000 -0.00000 -0.00000 2.06482 R2 2.88917 0.00000 0.00000 0.00000 0.00000 2.88917 R3 2.06517 -0.00000 0.00000 -0.00000 -0.00000 2.06517 R4 2.06457 -0.00000 -0.00000 -0.00000 -0.00000 2.06457 R5 2.06482 -0.00000 -0.00000 -0.00000 -0.00000 2.06482 R6 2.06517 -0.00000 0.00000 -0.00000 -0.00000 2.06517 R7 2.06457 -0.00000 -0.00000 -0.00000 -0.00000 2.06457 A1 1.94327 -0.00000 -0.00000 -0.00000 -0.00000 1.94327 A2 1.87281 0.00017 0.00000 0.00000 0.00000 1.87281 A3 1.88039 -0.00017 -0.00000 0.00000 -0.00000 1.88039 A4 1.94211 0.00009 0.00000 0.00000 0.00000 1.94211 A5 1.94532 -0.00009 -0.00000 0.00000 0.00000 1.94532 A6 1.87652 0.00000 -0.00000 -0.00000 -0.00000 1.87652 A7 1.94327 -0.00000 -0.00000 -0.00000 -0.00000 1.94327 A8 1.94211 0.00009 0.00000 0.00000 0.00000 1.94211 A9 1.94532 -0.00009 -0.00000 0.00000 0.00000 1.94532 A10 1.87281 0.00017 0.00000 0.00000 0.00000 1.87281 A11 1.88039 -0.00017 -0.00000 0.00000 -0.00000 1.88039 A12 1.87652 0.00000 -0.00000 -0.00000 -0.00000 1.87652 D1 -0.97739 -0.00050 0.00000 0.00000 0.00000 -0.97739 D2 1.11105 -0.00023 0.00000 -0.00000 0.00000 1.11105 D3 -3.07762 -0.00023 0.00000 0.00000 0.00000 -3.07762 D4 1.11105 -0.00023 0.00000 -0.00000 0.00000 1.11105 D5 -3.08370 0.00005 0.00001 -0.00000 0.00000 -3.08370 D6 -0.98918 0.00005 0.00001 -0.00000 0.00001 -0.98918 D7 -3.07762 -0.00023 0.00000 0.00000 0.00000 -3.07761 D8 -0.98918 0.00005 0.00001 -0.00000 0.00001 -0.98918 D9 1.10534 0.00005 0.00001 0.00000 0.00001 1.10534 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000006 0.001800 YES RMS Displacement 0.000003 0.001200 YES Predicted change in Energy=-1.544244D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0927 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5289 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0928 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0925 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0927 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0928 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0925 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.3414 -DE/DX = 0.0 ! ! A2 A(1,2,5) 107.304 -DE/DX = 0.0002 ! ! A3 A(1,2,6) 107.7385 -DE/DX = -0.0002 ! ! A4 A(3,2,5) 111.2749 -DE/DX = 0.0001 ! ! A5 A(3,2,6) 111.4584 -DE/DX = -0.0001 ! ! A6 A(5,2,6) 107.5169 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.3415 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.2748 -DE/DX = 0.0001 ! ! A9 A(2,3,8) 111.4585 -DE/DX = -0.0001 ! ! A10 A(4,3,7) 107.3039 -DE/DX = 0.0002 ! ! A11 A(4,3,8) 107.7385 -DE/DX = -0.0002 ! ! A12 A(7,3,8) 107.5168 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -56.0002 -DE/DX = -0.0005 ! ! D2 D(1,2,3,7) 63.6582 -DE/DX = -0.0002 ! ! D3 D(1,2,3,8) -176.3346 -DE/DX = -0.0002 ! ! D4 D(5,2,3,4) 63.6583 -DE/DX = -0.0002 ! ! D5 D(5,2,3,7) -176.6833 -DE/DX = 0.0 ! ! D6 D(5,2,3,8) -56.6761 -DE/DX = 0.0 ! ! D7 D(6,2,3,4) -176.3345 -DE/DX = -0.0002 ! ! D8 D(6,2,3,7) -56.6761 -DE/DX = 0.0 ! ! D9 D(6,2,3,8) 63.3311 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00072205 RMS(Int)= 0.00126638 Iteration 2 RMS(Cart)= 0.00000146 RMS(Int)= 0.00126638 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126638 Iteration 1 RMS(Cart)= 0.00042517 RMS(Int)= 0.00074600 Iteration 2 RMS(Cart)= 0.00025047 RMS(Int)= 0.00083138 Iteration 3 RMS(Cart)= 0.00014756 RMS(Int)= 0.00094694 Iteration 4 RMS(Cart)= 0.00008694 RMS(Int)= 0.00103033 Iteration 5 RMS(Cart)= 0.00005122 RMS(Int)= 0.00108348 Iteration 6 RMS(Cart)= 0.00003018 RMS(Int)= 0.00111598 Iteration 7 RMS(Cart)= 0.00001778 RMS(Int)= 0.00113550 Iteration 8 RMS(Cart)= 0.00001048 RMS(Int)= 0.00114712 Iteration 9 RMS(Cart)= 0.00000617 RMS(Int)= 0.00115401 Iteration 10 RMS(Cart)= 0.00000364 RMS(Int)= 0.00115808 Iteration 11 RMS(Cart)= 0.00000214 RMS(Int)= 0.00116049 Iteration 12 RMS(Cart)= 0.00000126 RMS(Int)= 0.00116191 Iteration 13 RMS(Cart)= 0.00000074 RMS(Int)= 0.00116275 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.695421 -0.476879 1.781774 2 6 0 0.006992 -0.001978 1.092582 3 6 0 1.426651 0.001980 1.660069 4 1 0 1.460443 0.476880 2.643547 5 1 0 -0.351387 1.015564 0.918008 6 1 0 -0.043208 -0.536106 0.140848 7 1 0 1.806616 -1.015564 1.780637 8 1 0 2.119075 0.536106 1.005187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092657 0.000000 3 C 2.178832 1.528884 0.000000 4 H 2.509992 2.178833 1.092658 0.000000 5 H 1.758362 1.092843 2.177022 2.559373 0.000000 6 H 1.766784 1.092525 2.181297 3.090406 1.762564 7 H 2.559370 2.177021 1.092843 1.758362 3.086517 8 H 3.090407 2.181299 1.092525 1.766785 2.518067 6 7 8 6 H 0.000000 7 H 2.518063 0.000000 8 H 2.563628 1.762564 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7055992 19.9660028 19.9433479 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.2038305049 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000271 -0.000987 -0.000677 Rot= 1.000000 0.000082 -0.000000 -0.000206 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8583171423 A.U. after 6 cycles NFock= 6 Conv=0.28D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000193249 -0.000856543 -0.000411941 2 6 -0.000185165 0.001497731 0.000444896 3 6 -0.000172486 -0.001497740 0.000449873 4 1 0.000144089 0.000856483 -0.000431707 5 1 -0.000006830 0.000062123 -0.000177826 6 1 -0.000008421 -0.000096465 0.000142268 7 1 0.000127599 -0.000062119 -0.000124310 8 1 -0.000092034 0.000096531 0.000108746 ------------------------------------------------------------------- Cartesian Forces: Max 0.001497740 RMS 0.000538615 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000808048 RMS 0.000247186 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 610 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01409 0.05330 0.05369 0.05401 0.15997 Eigenvalues --- 0.16000 0.16000 0.16000 0.16083 0.16737 Eigenvalues --- 0.28305 0.34633 0.34636 0.34636 0.34636 Eigenvalues --- 0.34641 0.355731000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.24909164D-06 EMin= 1.40874187D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00268078 RMS(Int)= 0.00000576 Iteration 2 RMS(Cart)= 0.00000564 RMS(Int)= 0.00000128 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000128 Iteration 1 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06482 -0.00001 0.00000 -0.00001 -0.00001 2.06481 R2 2.88917 0.00001 0.00000 0.00006 0.00006 2.88923 R3 2.06517 0.00009 0.00000 0.00004 0.00004 2.06521 R4 2.06457 -0.00008 0.00000 -0.00004 -0.00004 2.06453 R5 2.06482 -0.00001 0.00000 -0.00001 -0.00001 2.06481 R6 2.06517 0.00009 0.00000 0.00004 0.00004 2.06521 R7 2.06457 -0.00008 0.00000 -0.00004 -0.00004 2.06453 A1 1.94328 -0.00004 0.00000 -0.00002 -0.00002 1.94326 A2 1.86986 0.00029 0.00000 0.00246 0.00246 1.87232 A3 1.88330 -0.00027 0.00000 -0.00245 -0.00246 1.88084 A4 1.94055 0.00023 0.00000 0.00140 0.00140 1.94195 A5 1.94688 -0.00019 0.00000 -0.00133 -0.00133 1.94555 A6 1.87652 -0.00002 0.00000 -0.00002 -0.00002 1.87650 A7 1.94328 -0.00004 0.00000 -0.00002 -0.00002 1.94326 A8 1.94055 0.00023 0.00000 0.00140 0.00140 1.94195 A9 1.94688 -0.00019 0.00000 -0.00133 -0.00133 1.94555 A10 1.86986 0.00029 0.00000 0.00246 0.00246 1.87232 A11 1.88330 -0.00027 0.00000 -0.00245 -0.00246 1.88084 A12 1.87652 -0.00002 0.00000 -0.00002 -0.00002 1.87649 D1 -0.96866 -0.00081 0.00000 0.00000 0.00000 -0.96866 D2 1.11501 -0.00031 0.00000 0.00403 0.00403 1.11904 D3 -3.07367 -0.00030 0.00000 0.00406 0.00406 -3.06961 D4 1.11501 -0.00031 0.00000 0.00403 0.00403 1.11904 D5 -3.08451 0.00019 0.00000 0.00806 0.00806 -3.07645 D6 -0.99000 0.00019 0.00000 0.00809 0.00809 -0.98191 D7 -3.07367 -0.00030 0.00000 0.00406 0.00406 -3.06961 D8 -0.99000 0.00019 0.00000 0.00809 0.00809 -0.98191 D9 1.10451 0.00020 0.00000 0.00811 0.00811 1.11262 Item Value Threshold Converged? Maximum Force 0.000125 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.006309 0.001800 NO RMS Displacement 0.002681 0.001200 NO Predicted change in Energy=-2.621584D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.696160 -0.475498 1.782115 2 6 0 0.006759 -0.001069 1.093122 3 6 0 1.426448 0.001070 1.660621 4 1 0 1.460744 0.475498 2.644303 5 1 0 -0.350307 1.016283 0.914670 6 1 0 -0.043410 -0.538494 0.143268 7 1 0 1.808135 -1.016282 1.777474 8 1 0 2.117553 0.538493 1.007079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092652 0.000000 3 C 2.178840 1.528914 0.000000 4 H 2.509979 2.178842 1.092652 0.000000 5 H 1.759967 1.092861 2.178064 2.562028 0.000000 6 H 1.765182 1.092504 2.180361 3.089634 1.762548 7 H 2.562024 2.178062 1.092861 1.759966 3.087819 8 H 3.089634 2.180363 1.092504 1.765183 2.515384 6 7 8 6 H 0.000000 7 H 2.515379 0.000000 8 H 2.564339 1.762548 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7066061 19.9609512 19.9469272 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.2034491118 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000229 0.000849 0.000573 Rot= 1.000000 -0.000071 -0.000000 0.000177 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8583197654 A.U. after 5 cycles NFock= 5 Conv=0.68D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000124106 -0.000628572 -0.000306510 2 6 -0.000125802 0.000956231 0.000305941 3 6 -0.000119723 -0.000956230 0.000308277 4 1 0.000121505 0.000628520 -0.000307658 5 1 0.000000128 -0.000000172 -0.000000152 6 1 -0.000000149 0.000000064 0.000000290 7 1 0.000000080 0.000000174 -0.000000375 8 1 -0.000000146 -0.000000015 0.000000188 ------------------------------------------------------------------- Cartesian Forces: Max 0.000956231 RMS 0.000356865 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000561170 RMS 0.000165468 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 610 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.62D-06 DEPred=-2.62D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.89D-02 DXNew= 5.0454D-01 5.6822D-02 Trust test= 1.00D+00 RLast= 1.89D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01408 0.05344 0.05369 0.05387 0.15996 Eigenvalues --- 0.16000 0.16000 0.16000 0.16083 0.16736 Eigenvalues --- 0.28305 0.34634 0.34636 0.34636 0.34636 Eigenvalues --- 0.34641 0.355741000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.40760821D-02 Quartic linear search produced a step of 0.00075. Iteration 1 RMS(Cart)= 0.00000300 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06481 -0.00000 -0.00000 -0.00000 -0.00000 2.06481 R2 2.88923 0.00000 0.00000 0.00000 0.00000 2.88923 R3 2.06521 -0.00000 0.00000 -0.00000 -0.00000 2.06521 R4 2.06453 -0.00000 -0.00000 -0.00000 -0.00000 2.06453 R5 2.06481 -0.00000 -0.00000 -0.00000 -0.00000 2.06481 R6 2.06521 -0.00000 0.00000 -0.00000 -0.00000 2.06521 R7 2.06453 -0.00000 -0.00000 -0.00000 -0.00000 2.06453 A1 1.94326 -0.00000 -0.00000 -0.00001 -0.00001 1.94325 A2 1.87232 0.00019 0.00000 0.00000 0.00000 1.87232 A3 1.88084 -0.00019 -0.00000 0.00000 -0.00000 1.88084 A4 1.94195 0.00010 0.00000 0.00000 0.00000 1.94195 A5 1.94555 -0.00010 -0.00000 0.00000 0.00000 1.94555 A6 1.87650 0.00000 -0.00000 0.00000 0.00000 1.87650 A7 1.94326 -0.00000 -0.00000 -0.00001 -0.00001 1.94326 A8 1.94195 0.00010 0.00000 0.00000 0.00000 1.94195 A9 1.94555 -0.00010 -0.00000 0.00000 0.00000 1.94555 A10 1.87232 0.00019 0.00000 0.00000 0.00000 1.87232 A11 1.88084 -0.00019 -0.00000 0.00000 -0.00000 1.88084 A12 1.87649 0.00000 -0.00000 0.00000 0.00000 1.87650 D1 -0.96866 -0.00056 0.00000 0.00000 0.00000 -0.96866 D2 1.11904 -0.00025 0.00000 -0.00000 0.00000 1.11904 D3 -3.06961 -0.00025 0.00000 0.00000 0.00000 -3.06961 D4 1.11904 -0.00025 0.00000 -0.00000 0.00000 1.11904 D5 -3.07645 0.00005 0.00001 -0.00000 0.00000 -3.07644 D6 -0.98191 0.00005 0.00001 -0.00000 0.00001 -0.98191 D7 -3.06961 -0.00025 0.00000 0.00000 0.00000 -3.06961 D8 -0.98191 0.00005 0.00001 -0.00000 0.00001 -0.98191 D9 1.11262 0.00005 0.00001 0.00000 0.00001 1.11263 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000007 0.001800 YES RMS Displacement 0.000003 0.001200 YES Predicted change in Energy=-1.736265D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0927 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5289 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0929 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0925 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0927 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0929 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0925 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.3406 -DE/DX = 0.0 ! ! A2 A(1,2,5) 107.2761 -DE/DX = 0.0002 ! ! A3 A(1,2,6) 107.7643 -DE/DX = -0.0002 ! ! A4 A(3,2,5) 111.2656 -DE/DX = 0.0001 ! ! A5 A(3,2,6) 111.4716 -DE/DX = -0.0001 ! ! A6 A(5,2,6) 107.5153 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.3407 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.2655 -DE/DX = 0.0001 ! ! A9 A(2,3,8) 111.4718 -DE/DX = -0.0001 ! ! A10 A(4,3,7) 107.276 -DE/DX = 0.0002 ! ! A11 A(4,3,8) 107.7642 -DE/DX = -0.0002 ! ! A12 A(7,3,8) 107.5152 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -55.5002 -DE/DX = -0.0006 ! ! D2 D(1,2,3,7) 64.1162 -DE/DX = -0.0003 ! ! D3 D(1,2,3,8) -175.876 -DE/DX = -0.0003 ! ! D4 D(5,2,3,4) 64.1163 -DE/DX = -0.0003 ! ! D5 D(5,2,3,7) -176.2674 -DE/DX = 0.0001 ! ! D6 D(5,2,3,8) -56.2595 -DE/DX = 0.0001 ! ! D7 D(6,2,3,4) -175.8758 -DE/DX = -0.0003 ! ! D8 D(6,2,3,7) -56.2595 -DE/DX = 0.0001 ! ! D9 D(6,2,3,8) 63.7484 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00072137 RMS(Int)= 0.00126638 Iteration 2 RMS(Cart)= 0.00000146 RMS(Int)= 0.00126638 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126638 Iteration 1 RMS(Cart)= 0.00042477 RMS(Int)= 0.00074599 Iteration 2 RMS(Cart)= 0.00025023 RMS(Int)= 0.00083138 Iteration 3 RMS(Cart)= 0.00014742 RMS(Int)= 0.00094693 Iteration 4 RMS(Cart)= 0.00008686 RMS(Int)= 0.00103032 Iteration 5 RMS(Cart)= 0.00005118 RMS(Int)= 0.00108347 Iteration 6 RMS(Cart)= 0.00003015 RMS(Int)= 0.00111597 Iteration 7 RMS(Cart)= 0.00001777 RMS(Int)= 0.00113549 Iteration 8 RMS(Cart)= 0.00001047 RMS(Int)= 0.00114711 Iteration 9 RMS(Cart)= 0.00000617 RMS(Int)= 0.00115400 Iteration 10 RMS(Cart)= 0.00000363 RMS(Int)= 0.00115807 Iteration 11 RMS(Cart)= 0.00000214 RMS(Int)= 0.00116048 Iteration 12 RMS(Cart)= 0.00000126 RMS(Int)= 0.00116190 Iteration 13 RMS(Cart)= 0.00000074 RMS(Int)= 0.00116273 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.696072 -0.473174 1.783623 2 6 0 0.007015 -0.002129 1.092483 3 6 0 1.426703 0.002130 1.659981 4 1 0 1.459639 0.473174 2.645335 5 1 0 -0.350030 1.015304 0.914458 6 1 0 -0.044050 -0.539423 0.142603 7 1 0 1.808080 -1.015304 1.777130 8 1 0 2.118475 0.539422 1.007038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092652 0.000000 3 C 2.178847 1.528917 0.000000 4 H 2.507032 2.178849 1.092653 0.000000 5 H 1.758056 1.092861 2.176949 2.562176 0.000000 6 H 1.767051 1.092504 2.181475 3.090324 1.762544 7 H 2.562172 2.176948 1.092861 1.758055 3.086262 8 H 3.090325 2.181477 1.092504 1.767052 2.515661 6 7 8 6 H 0.000000 7 H 2.515656 0.000000 8 H 2.566645 1.762544 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7072772 19.9659070 19.9418397 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.2034498025 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000269 -0.000989 -0.000671 Rot= 1.000000 0.000083 -0.000000 -0.000207 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8583045744 A.U. after 6 cycles NFock= 6 Conv=0.28D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000205294 -0.000927428 -0.000441901 2 6 -0.000198032 0.001605566 0.000474493 3 6 -0.000183566 -0.001605575 0.000480190 4 1 0.000156013 0.000927380 -0.000461723 5 1 -0.000006809 0.000061527 -0.000178134 6 1 -0.000008531 -0.000095940 0.000142568 7 1 0.000127788 -0.000061523 -0.000124529 8 1 -0.000092157 0.000095992 0.000109035 ------------------------------------------------------------------- Cartesian Forces: Max 0.001605575 RMS 0.000577705 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000869521 RMS 0.000264699 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 611 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01408 0.05328 0.05368 0.05404 0.15997 Eigenvalues --- 0.16000 0.16000 0.16000 0.16082 0.16737 Eigenvalues --- 0.28305 0.34634 0.34636 0.34636 0.34636 Eigenvalues --- 0.34641 0.355741000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.25382030D-06 EMin= 1.40788741D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00268224 RMS(Int)= 0.00000577 Iteration 2 RMS(Cart)= 0.00000565 RMS(Int)= 0.00000128 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000128 Iteration 1 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06481 -0.00001 0.00000 -0.00001 -0.00001 2.06480 R2 2.88923 0.00001 0.00000 0.00006 0.00006 2.88930 R3 2.06521 0.00009 0.00000 0.00003 0.00003 2.06524 R4 2.06453 -0.00008 0.00000 -0.00004 -0.00004 2.06449 R5 2.06481 -0.00001 0.00000 -0.00001 -0.00001 2.06480 R6 2.06521 0.00009 0.00000 0.00003 0.00003 2.06524 R7 2.06453 -0.00008 0.00000 -0.00004 -0.00004 2.06449 A1 1.94327 -0.00004 0.00000 -0.00001 -0.00002 1.94325 A2 1.86937 0.00031 0.00000 0.00246 0.00246 1.87183 A3 1.88375 -0.00029 0.00000 -0.00246 -0.00246 1.88129 A4 1.94039 0.00024 0.00000 0.00140 0.00140 1.94179 A5 1.94711 -0.00020 0.00000 -0.00133 -0.00133 1.94578 A6 1.87649 -0.00002 0.00000 -0.00002 -0.00002 1.87647 A7 1.94327 -0.00004 0.00000 -0.00001 -0.00002 1.94325 A8 1.94039 0.00024 0.00000 0.00140 0.00140 1.94179 A9 1.94711 -0.00020 0.00000 -0.00133 -0.00133 1.94578 A10 1.86937 0.00031 0.00000 0.00246 0.00246 1.87183 A11 1.88375 -0.00029 0.00000 -0.00246 -0.00246 1.88129 A12 1.87649 -0.00002 0.00000 -0.00002 -0.00002 1.87646 D1 -0.95994 -0.00087 0.00000 0.00000 0.00000 -0.95993 D2 1.12300 -0.00034 0.00000 0.00403 0.00404 1.12703 D3 -3.06567 -0.00033 0.00000 0.00406 0.00406 -3.06161 D4 1.12300 -0.00034 0.00000 0.00403 0.00404 1.12704 D5 -3.07725 0.00019 0.00000 0.00807 0.00807 -3.06918 D6 -0.98273 0.00020 0.00000 0.00809 0.00809 -0.97464 D7 -3.06566 -0.00033 0.00000 0.00406 0.00406 -3.06160 D8 -0.98273 0.00020 0.00000 0.00810 0.00809 -0.97464 D9 1.11179 0.00021 0.00000 0.00812 0.00812 1.11991 Item Value Threshold Converged? Maximum Force 0.000125 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.006318 0.001800 NO RMS Displacement 0.002682 0.001200 NO Predicted change in Energy=-2.623622D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.696811 -0.471788 1.783959 2 6 0 0.006780 -0.001217 1.093019 3 6 0 1.426504 0.001218 1.660531 4 1 0 1.459944 0.471788 2.646088 5 1 0 -0.348950 1.016010 0.911115 6 1 0 -0.044263 -0.541803 0.145032 7 1 0 1.809602 -1.016010 1.773963 8 1 0 2.116956 0.541802 1.008945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092647 0.000000 3 C 2.178861 1.528951 0.000000 4 H 2.507029 2.178862 1.092647 0.000000 5 H 1.759661 1.092879 2.177995 2.564841 0.000000 6 H 1.765447 1.092483 2.180543 3.089545 1.762526 7 H 2.564836 2.177994 1.092879 1.759661 3.087549 8 H 3.089546 2.180545 1.092483 1.765448 2.512993 6 7 8 6 H 0.000000 7 H 2.512988 0.000000 8 H 2.567375 1.762526 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7084306 19.9607802 19.9453072 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.2030206962 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000228 0.000851 0.000570 Rot= 1.000000 -0.000071 -0.000000 0.000178 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8583071997 A.U. after 5 cycles NFock= 5 Conv=0.66D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000136635 -0.000698786 -0.000337078 2 6 -0.000138471 0.001063010 0.000336438 3 6 -0.000131567 -0.001063010 0.000339105 4 1 0.000133499 0.000698749 -0.000338445 5 1 0.000000145 -0.000000165 -0.000000148 6 1 -0.000000132 0.000000028 0.000000308 7 1 0.000000057 0.000000166 -0.000000365 8 1 -0.000000165 0.000000006 0.000000186 ------------------------------------------------------------------- Cartesian Forces: Max 0.001063010 RMS 0.000396120 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000622431 RMS 0.000183531 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 611 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.63D-06 DEPred=-2.62D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.90D-02 DXNew= 5.0454D-01 5.6868D-02 Trust test= 1.00D+00 RLast= 1.90D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01407 0.05342 0.05368 0.05389 0.15997 Eigenvalues --- 0.16000 0.16000 0.16000 0.16082 0.16736 Eigenvalues --- 0.28305 0.34634 0.34636 0.34636 0.34636 Eigenvalues --- 0.34641 0.355741000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.40666042D-02 Quartic linear search produced a step of 0.00075. Iteration 1 RMS(Cart)= 0.00000320 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06480 -0.00000 -0.00000 -0.00000 -0.00000 2.06480 R2 2.88930 0.00000 0.00000 0.00000 0.00000 2.88930 R3 2.06524 -0.00000 0.00000 -0.00000 -0.00000 2.06524 R4 2.06449 -0.00000 -0.00000 -0.00000 -0.00000 2.06449 R5 2.06480 -0.00000 -0.00000 -0.00000 -0.00000 2.06480 R6 2.06524 -0.00000 0.00000 -0.00000 -0.00000 2.06524 R7 2.06449 -0.00000 -0.00000 -0.00000 -0.00000 2.06449 A1 1.94325 -0.00000 -0.00000 -0.00001 -0.00001 1.94324 A2 1.87183 0.00021 0.00000 0.00000 0.00000 1.87184 A3 1.88129 -0.00021 -0.00000 0.00000 0.00000 1.88129 A4 1.94179 0.00011 0.00000 0.00000 0.00000 1.94179 A5 1.94578 -0.00011 -0.00000 0.00000 0.00000 1.94578 A6 1.87647 0.00000 -0.00000 0.00000 0.00000 1.87647 A7 1.94325 -0.00000 -0.00000 -0.00001 -0.00001 1.94325 A8 1.94179 0.00011 0.00000 0.00000 0.00000 1.94179 A9 1.94578 -0.00011 -0.00000 0.00000 0.00000 1.94578 A10 1.87183 0.00021 0.00000 0.00000 0.00000 1.87184 A11 1.88129 -0.00021 -0.00000 0.00000 0.00000 1.88129 A12 1.87646 0.00000 -0.00000 0.00000 0.00000 1.87647 D1 -0.95993 -0.00062 0.00000 0.00000 0.00000 -0.95993 D2 1.12703 -0.00028 0.00000 -0.00000 0.00000 1.12704 D3 -3.06161 -0.00028 0.00000 0.00000 0.00000 -3.06160 D4 1.12704 -0.00028 0.00000 -0.00000 0.00000 1.12704 D5 -3.06918 0.00006 0.00001 -0.00000 0.00000 -3.06918 D6 -0.97464 0.00006 0.00001 -0.00000 0.00001 -0.97463 D7 -3.06160 -0.00028 0.00000 0.00000 0.00000 -3.06160 D8 -0.97464 0.00006 0.00001 -0.00000 0.00001 -0.97463 D9 1.11991 0.00006 0.00001 0.00000 0.00001 1.11992 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000008 0.001800 YES RMS Displacement 0.000003 0.001200 YES Predicted change in Energy=-1.927480D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0926 -DE/DX = 0.0 ! ! R2 R(2,3) 1.529 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0929 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0925 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0926 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0929 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0925 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.34 -DE/DX = 0.0 ! ! A2 A(1,2,5) 107.2482 -DE/DX = 0.0002 ! ! A3 A(1,2,6) 107.7898 -DE/DX = -0.0002 ! ! A4 A(3,2,5) 111.2565 -DE/DX = 0.0001 ! ! A5 A(3,2,6) 111.485 -DE/DX = -0.0001 ! ! A6 A(5,2,6) 107.5136 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.3401 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.2563 -DE/DX = 0.0001 ! ! A9 A(2,3,8) 111.4852 -DE/DX = -0.0001 ! ! A10 A(4,3,7) 107.2481 -DE/DX = 0.0002 ! ! A11 A(4,3,8) 107.7897 -DE/DX = -0.0002 ! ! A12 A(7,3,8) 107.5135 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -55.0002 -DE/DX = -0.0006 ! ! D2 D(1,2,3,7) 64.5743 -DE/DX = -0.0003 ! ! D3 D(1,2,3,8) -175.4172 -DE/DX = -0.0003 ! ! D4 D(5,2,3,4) 64.5745 -DE/DX = -0.0003 ! ! D5 D(5,2,3,7) -175.851 -DE/DX = 0.0001 ! ! D6 D(5,2,3,8) -55.8425 -DE/DX = 0.0001 ! ! D7 D(6,2,3,4) -175.417 -DE/DX = -0.0003 ! ! D8 D(6,2,3,7) -55.8425 -DE/DX = 0.0001 ! ! D9 D(6,2,3,8) 64.166 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00072069 RMS(Int)= 0.00126638 Iteration 2 RMS(Cart)= 0.00000146 RMS(Int)= 0.00126638 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126638 Iteration 1 RMS(Cart)= 0.00042437 RMS(Int)= 0.00074599 Iteration 2 RMS(Cart)= 0.00024999 RMS(Int)= 0.00083137 Iteration 3 RMS(Cart)= 0.00014728 RMS(Int)= 0.00094693 Iteration 4 RMS(Cart)= 0.00008677 RMS(Int)= 0.00103031 Iteration 5 RMS(Cart)= 0.00005113 RMS(Int)= 0.00108346 Iteration 6 RMS(Cart)= 0.00003012 RMS(Int)= 0.00111596 Iteration 7 RMS(Cart)= 0.00001775 RMS(Int)= 0.00113547 Iteration 8 RMS(Cart)= 0.00001046 RMS(Int)= 0.00114710 Iteration 9 RMS(Cart)= 0.00000616 RMS(Int)= 0.00115399 Iteration 10 RMS(Cart)= 0.00000363 RMS(Int)= 0.00115806 Iteration 11 RMS(Cart)= 0.00000214 RMS(Int)= 0.00116046 Iteration 12 RMS(Cart)= 0.00000126 RMS(Int)= 0.00116188 Iteration 13 RMS(Cart)= 0.00000074 RMS(Int)= 0.00116272 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.696722 -0.469458 1.785456 2 6 0 0.007035 -0.002279 1.092385 3 6 0 1.426756 0.002281 1.659896 4 1 0 1.458848 0.469458 2.647111 5 1 0 -0.348676 1.015030 0.910905 6 1 0 -0.044898 -0.542734 0.144372 7 1 0 1.809548 -1.015029 1.773623 8 1 0 2.117870 0.542733 1.008904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092647 0.000000 3 C 2.178868 1.528953 0.000000 4 H 2.504096 2.178869 1.092647 0.000000 5 H 1.757748 1.092878 2.176880 2.564996 0.000000 6 H 1.767315 1.092482 2.181656 3.090225 1.762522 7 H 2.564991 2.176879 1.092879 1.757748 3.085994 8 H 3.090226 2.181659 1.092483 1.767315 2.513269 6 7 8 6 H 0.000000 7 H 2.513264 0.000000 8 H 2.569674 1.762521 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7091428 19.9657050 19.9402510 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.2030243875 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000266 -0.000991 -0.000666 Rot= 1.000000 0.000083 -0.000000 -0.000207 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8582907086 A.U. after 6 cycles NFock= 6 Conv=0.28D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000217069 -0.000998261 -0.000471118 2 6 -0.000210645 0.001713325 0.000503345 3 6 -0.000194317 -0.001713334 0.000509791 4 1 0.000167621 0.000998228 -0.000491015 5 1 -0.000006784 0.000060928 -0.000178442 6 1 -0.000008640 -0.000095416 0.000142867 7 1 0.000127975 -0.000060925 -0.000124751 8 1 -0.000092279 0.000095454 0.000109323 ------------------------------------------------------------------- Cartesian Forces: Max 0.001713334 RMS 0.000616713 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000930687 RMS 0.000282201 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 612 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01407 0.05325 0.05368 0.05406 0.15998 Eigenvalues --- 0.16000 0.16000 0.16000 0.16081 0.16737 Eigenvalues --- 0.28305 0.34634 0.34636 0.34636 0.34636 Eigenvalues --- 0.34641 0.355741000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.25912359D-06 EMin= 1.40693628D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00268394 RMS(Int)= 0.00000578 Iteration 2 RMS(Cart)= 0.00000565 RMS(Int)= 0.00000128 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000128 Iteration 1 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06480 -0.00001 0.00000 -0.00001 -0.00001 2.06479 R2 2.88930 0.00001 0.00000 0.00007 0.00007 2.88937 R3 2.06524 0.00009 0.00000 0.00003 0.00003 2.06527 R4 2.06449 -0.00008 0.00000 -0.00004 -0.00004 2.06445 R5 2.06480 -0.00001 0.00000 -0.00001 -0.00001 2.06479 R6 2.06524 0.00009 0.00000 0.00003 0.00003 2.06527 R7 2.06449 -0.00008 0.00000 -0.00004 -0.00004 2.06445 A1 1.94325 -0.00004 0.00000 -0.00001 -0.00001 1.94324 A2 1.86889 0.00033 0.00000 0.00246 0.00246 1.87135 A3 1.88419 -0.00031 0.00000 -0.00246 -0.00246 1.88173 A4 1.94023 0.00026 0.00000 0.00141 0.00140 1.94164 A5 1.94734 -0.00021 0.00000 -0.00133 -0.00133 1.94601 A6 1.87646 -0.00002 0.00000 -0.00003 -0.00003 1.87643 A7 1.94326 -0.00004 0.00000 -0.00001 -0.00001 1.94324 A8 1.94023 0.00026 0.00000 0.00141 0.00140 1.94163 A9 1.94734 -0.00021 0.00000 -0.00133 -0.00133 1.94602 A10 1.86888 0.00033 0.00000 0.00246 0.00246 1.87134 A11 1.88419 -0.00031 0.00000 -0.00246 -0.00246 1.88173 A12 1.87646 -0.00002 0.00000 -0.00003 -0.00003 1.87643 D1 -0.95121 -0.00093 0.00000 0.00000 0.00000 -0.95121 D2 1.13100 -0.00037 0.00000 0.00404 0.00404 1.13503 D3 -3.05766 -0.00036 0.00000 0.00406 0.00406 -3.05360 D4 1.13100 -0.00037 0.00000 0.00404 0.00404 1.13504 D5 -3.06998 0.00020 0.00000 0.00808 0.00808 -3.06191 D6 -0.97545 0.00021 0.00000 0.00810 0.00810 -0.96735 D7 -3.05766 -0.00036 0.00000 0.00406 0.00406 -3.05359 D8 -0.97545 0.00021 0.00000 0.00810 0.00810 -0.96735 D9 1.11908 0.00021 0.00000 0.00813 0.00813 1.12720 Item Value Threshold Converged? Maximum Force 0.000125 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.006327 0.001800 NO RMS Displacement 0.002684 0.001200 NO Predicted change in Energy=-2.625948D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.697462 -0.468068 1.785786 2 6 0 0.006800 -0.001365 1.092917 3 6 0 1.426560 0.001366 1.660444 4 1 0 1.459156 0.468068 2.647861 5 1 0 -0.347596 1.015723 0.907557 6 1 0 -0.045123 -0.545106 0.146809 7 1 0 1.811074 -1.015722 1.770452 8 1 0 2.116354 0.545105 1.010825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092641 0.000000 3 C 2.178887 1.528991 0.000000 4 H 2.504101 2.178888 1.092641 0.000000 5 H 1.759355 1.092896 2.177932 2.567671 0.000000 6 H 1.765709 1.092461 2.180728 3.089440 1.762502 7 H 2.567667 2.177930 1.092896 1.759354 3.087267 8 H 3.089440 2.180731 1.092462 1.765709 2.510616 6 7 8 6 H 0.000000 7 H 2.510611 0.000000 8 H 2.570422 1.762502 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7104423 19.9605032 19.9436071 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.2025477291 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000226 0.000854 0.000567 Rot= 1.000000 -0.000071 -0.000000 0.000178 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8582933364 A.U. after 5 cycles NFock= 5 Conv=0.65D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000148891 -0.000768921 -0.000366892 2 6 -0.000150879 0.001169667 0.000366175 3 6 -0.000143077 -0.001169667 0.000369204 4 1 0.000145171 0.000768900 -0.000368497 5 1 0.000000162 -0.000000157 -0.000000144 6 1 -0.000000117 -0.000000007 0.000000326 7 1 0.000000034 0.000000158 -0.000000356 8 1 -0.000000184 0.000000027 0.000000184 ------------------------------------------------------------------- Cartesian Forces: Max 0.001169667 RMS 0.000435218 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000683358 RMS 0.000201495 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 612 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.63D-06 DEPred=-2.63D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.90D-02 DXNew= 5.0454D-01 5.6920D-02 Trust test= 1.00D+00 RLast= 1.90D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01406 0.05339 0.05368 0.05391 0.15997 Eigenvalues --- 0.16000 0.16000 0.16000 0.16080 0.16736 Eigenvalues --- 0.28305 0.34634 0.34636 0.34636 0.34636 Eigenvalues --- 0.34641 0.355741000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.40561647D-02 Quartic linear search produced a step of 0.00076. Iteration 1 RMS(Cart)= 0.00000342 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06479 -0.00000 -0.00000 -0.00000 -0.00000 2.06479 R2 2.88937 0.00000 0.00000 0.00000 0.00000 2.88938 R3 2.06527 -0.00000 0.00000 -0.00000 -0.00000 2.06527 R4 2.06445 -0.00000 -0.00000 -0.00000 -0.00000 2.06445 R5 2.06479 -0.00000 -0.00000 -0.00000 -0.00000 2.06479 R6 2.06527 -0.00000 0.00000 -0.00000 -0.00000 2.06527 R7 2.06445 -0.00000 -0.00000 -0.00000 -0.00000 2.06445 A1 1.94324 -0.00000 -0.00000 -0.00001 -0.00001 1.94324 A2 1.87135 0.00023 0.00000 0.00000 0.00000 1.87135 A3 1.88173 -0.00023 -0.00000 0.00000 0.00000 1.88173 A4 1.94164 0.00012 0.00000 0.00000 0.00000 1.94164 A5 1.94601 -0.00012 -0.00000 0.00000 0.00000 1.94601 A6 1.87643 0.00000 -0.00000 0.00000 0.00000 1.87643 A7 1.94324 -0.00000 -0.00000 -0.00001 -0.00001 1.94324 A8 1.94163 0.00012 0.00000 0.00000 0.00000 1.94163 A9 1.94602 -0.00012 -0.00000 0.00000 0.00000 1.94602 A10 1.87134 0.00023 0.00000 0.00000 0.00000 1.87135 A11 1.88173 -0.00023 -0.00000 0.00000 0.00000 1.88173 A12 1.87643 0.00000 -0.00000 0.00000 0.00000 1.87643 D1 -0.95121 -0.00068 0.00000 0.00000 0.00000 -0.95121 D2 1.13503 -0.00031 0.00000 -0.00000 0.00000 1.13504 D3 -3.05360 -0.00031 0.00000 0.00000 0.00000 -3.05359 D4 1.13504 -0.00031 0.00000 -0.00000 0.00000 1.13504 D5 -3.06191 0.00006 0.00001 -0.00000 0.00000 -3.06190 D6 -0.96735 0.00006 0.00001 -0.00000 0.00001 -0.96735 D7 -3.05359 -0.00031 0.00000 0.00000 0.00000 -3.05359 D8 -0.96735 0.00006 0.00001 -0.00000 0.00001 -0.96734 D9 1.12720 0.00007 0.00001 0.00000 0.00001 1.12721 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000009 0.001800 YES RMS Displacement 0.000004 0.001200 YES Predicted change in Energy=-2.117778D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0926 -DE/DX = 0.0 ! ! R2 R(2,3) 1.529 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0929 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0925 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0926 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0929 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0925 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.3395 -DE/DX = 0.0 ! ! A2 A(1,2,5) 107.2203 -DE/DX = 0.0002 ! ! A3 A(1,2,6) 107.815 -DE/DX = -0.0002 ! ! A4 A(3,2,5) 111.2475 -DE/DX = 0.0001 ! ! A5 A(3,2,6) 111.4983 -DE/DX = -0.0001 ! ! A6 A(5,2,6) 107.5117 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.3397 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.2474 -DE/DX = 0.0001 ! ! A9 A(2,3,8) 111.4985 -DE/DX = -0.0001 ! ! A10 A(4,3,7) 107.2202 -DE/DX = 0.0002 ! ! A11 A(4,3,8) 107.815 -DE/DX = -0.0002 ! ! A12 A(7,3,8) 107.5117 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -54.5002 -DE/DX = -0.0007 ! ! D2 D(1,2,3,7) 65.0327 -DE/DX = -0.0003 ! ! D3 D(1,2,3,8) -174.9582 -DE/DX = -0.0003 ! ! D4 D(5,2,3,4) 65.0329 -DE/DX = -0.0003 ! ! D5 D(5,2,3,7) -175.4343 -DE/DX = 0.0001 ! ! D6 D(5,2,3,8) -55.4251 -DE/DX = 0.0001 ! ! D7 D(6,2,3,4) -174.958 -DE/DX = -0.0003 ! ! D8 D(6,2,3,7) -55.4251 -DE/DX = 0.0001 ! ! D9 D(6,2,3,8) 64.584 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00072002 RMS(Int)= 0.00126637 Iteration 2 RMS(Cart)= 0.00000146 RMS(Int)= 0.00126637 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126637 Iteration 1 RMS(Cart)= 0.00042397 RMS(Int)= 0.00074598 Iteration 2 RMS(Cart)= 0.00024975 RMS(Int)= 0.00083136 Iteration 3 RMS(Cart)= 0.00014714 RMS(Int)= 0.00094691 Iteration 4 RMS(Cart)= 0.00008669 RMS(Int)= 0.00103030 Iteration 5 RMS(Cart)= 0.00005108 RMS(Int)= 0.00108344 Iteration 6 RMS(Cart)= 0.00003009 RMS(Int)= 0.00111594 Iteration 7 RMS(Cart)= 0.00001773 RMS(Int)= 0.00113546 Iteration 8 RMS(Cart)= 0.00001045 RMS(Int)= 0.00114708 Iteration 9 RMS(Cart)= 0.00000616 RMS(Int)= 0.00115397 Iteration 10 RMS(Cart)= 0.00000363 RMS(Int)= 0.00115804 Iteration 11 RMS(Cart)= 0.00000214 RMS(Int)= 0.00116045 Iteration 12 RMS(Cart)= 0.00000126 RMS(Int)= 0.00116186 Iteration 13 RMS(Cart)= 0.00000074 RMS(Int)= 0.00116270 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.697373 -0.465733 1.787270 2 6 0 0.007052 -0.002429 1.092289 3 6 0 1.426810 0.002431 1.659814 4 1 0 1.458069 0.465733 2.648875 5 1 0 -0.347326 1.014740 0.907349 6 1 0 -0.045753 -0.546040 0.146154 7 1 0 1.811021 -1.014740 1.770116 8 1 0 2.117261 0.546039 1.010785 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092641 0.000000 3 C 2.178893 1.528993 0.000000 4 H 2.501184 2.178895 1.092642 0.000000 5 H 1.757440 1.092896 2.176817 2.567834 0.000000 6 H 1.767574 1.092461 2.181841 3.090109 1.762498 7 H 2.567829 2.176815 1.092896 1.757439 3.085712 8 H 3.090110 2.181844 1.092461 1.767575 2.510890 6 7 8 6 H 0.000000 7 H 2.510885 0.000000 8 H 2.572714 1.762497 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7111954 19.9653968 19.9385827 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.2025544058 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000264 -0.000994 -0.000660 Rot= 1.000000 0.000083 -0.000000 -0.000208 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8582755526 A.U. after 6 cycles NFock= 6 Conv=0.27D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000228569 -0.001069002 -0.000499578 2 6 -0.000222995 0.001820945 0.000531438 3 6 -0.000204735 -0.001820952 0.000538660 4 1 0.000178906 0.001068982 -0.000519567 5 1 -0.000006754 0.000060327 -0.000178750 6 1 -0.000008748 -0.000094894 0.000143165 7 1 0.000128159 -0.000060323 -0.000124976 8 1 -0.000092402 0.000094918 0.000109609 ------------------------------------------------------------------- Cartesian Forces: Max 0.001820952 RMS 0.000655606 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000991514 RMS 0.000299668 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 613 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01406 0.05322 0.05367 0.05408 0.15998 Eigenvalues --- 0.16000 0.16000 0.16000 0.16079 0.16737 Eigenvalues --- 0.28305 0.34634 0.34636 0.34636 0.34636 Eigenvalues --- 0.34641 0.355751000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.26499763D-06 EMin= 1.40588893D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00268589 RMS(Int)= 0.00000578 Iteration 2 RMS(Cart)= 0.00000566 RMS(Int)= 0.00000128 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000128 Iteration 1 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06479 -0.00001 0.00000 -0.00001 -0.00001 2.06478 R2 2.88938 0.00001 0.00000 0.00008 0.00008 2.88946 R3 2.06527 0.00009 0.00000 0.00003 0.00003 2.06531 R4 2.06445 -0.00008 0.00000 -0.00004 -0.00004 2.06441 R5 2.06479 -0.00001 0.00000 -0.00001 -0.00001 2.06478 R6 2.06527 0.00009 0.00000 0.00003 0.00003 2.06531 R7 2.06445 -0.00008 0.00000 -0.00004 -0.00004 2.06441 A1 1.94325 -0.00004 0.00000 -0.00001 -0.00001 1.94324 A2 1.86840 0.00035 0.00000 0.00247 0.00246 1.87086 A3 1.88463 -0.00033 0.00000 -0.00246 -0.00247 1.88216 A4 1.94007 0.00027 0.00000 0.00141 0.00141 1.94148 A5 1.94757 -0.00023 0.00000 -0.00133 -0.00133 1.94625 A6 1.87643 -0.00002 0.00000 -0.00003 -0.00003 1.87640 A7 1.94325 -0.00004 0.00000 -0.00001 -0.00001 1.94324 A8 1.94007 0.00027 0.00000 0.00141 0.00141 1.94148 A9 1.94758 -0.00023 0.00000 -0.00133 -0.00133 1.94625 A10 1.86839 0.00035 0.00000 0.00247 0.00246 1.87086 A11 1.88463 -0.00033 0.00000 -0.00246 -0.00247 1.88216 A12 1.87643 -0.00002 0.00000 -0.00003 -0.00003 1.87640 D1 -0.94248 -0.00099 0.00000 0.00000 0.00000 -0.94248 D2 1.13900 -0.00039 0.00000 0.00404 0.00404 1.14304 D3 -3.04965 -0.00039 0.00000 0.00407 0.00407 -3.04558 D4 1.13900 -0.00039 0.00000 0.00404 0.00404 1.14304 D5 -3.06271 0.00020 0.00000 0.00808 0.00809 -3.05462 D6 -0.96817 0.00021 0.00000 0.00811 0.00811 -0.96006 D7 -3.04965 -0.00039 0.00000 0.00407 0.00407 -3.04558 D8 -0.96817 0.00021 0.00000 0.00811 0.00811 -0.96006 D9 1.12637 0.00022 0.00000 0.00814 0.00814 1.13451 Item Value Threshold Converged? Maximum Force 0.000124 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.006337 0.001800 NO RMS Displacement 0.002686 0.001200 NO Predicted change in Energy=-2.628561D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.698113 -0.464338 1.787596 2 6 0 0.006816 -0.001512 1.092817 3 6 0 1.426616 0.001514 1.660360 4 1 0 1.458380 0.464338 2.649621 5 1 0 -0.346245 1.015421 0.903995 6 1 0 -0.045990 -0.548404 0.148601 7 1 0 1.812550 -1.015420 1.766941 8 1 0 2.115747 0.548403 1.012721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092635 0.000000 3 C 2.178918 1.529034 0.000000 4 H 2.501197 2.178920 1.092635 0.000000 5 H 1.759048 1.092913 2.177874 2.570520 0.000000 6 H 1.765966 1.092439 2.180916 3.089317 1.762476 7 H 2.570515 2.177872 1.092913 1.759047 3.086971 8 H 3.089318 2.180919 1.092440 1.765967 2.508253 6 7 8 6 H 0.000000 7 H 2.508247 0.000000 8 H 2.573479 1.762476 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7126401 19.9601204 19.9418278 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.2020303828 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000225 0.000856 0.000564 Rot= 1.000000 -0.000071 -0.000000 0.000179 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8582781832 A.U. after 5 cycles NFock= 5 Conv=0.64D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000160868 -0.000838935 -0.000395937 2 6 -0.000163022 0.001276137 0.000395139 3 6 -0.000154247 -0.001276137 0.000398558 4 1 0.000156515 0.000838928 -0.000397800 5 1 0.000000180 -0.000000149 -0.000000139 6 1 -0.000000101 -0.000000042 0.000000343 7 1 0.000000010 0.000000150 -0.000000347 8 1 -0.000000204 0.000000047 0.000000181 ------------------------------------------------------------------- Cartesian Forces: Max 0.001276137 RMS 0.000474140 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000743918 RMS 0.000219351 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 613 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.63D-06 DEPred=-2.63D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.90D-02 DXNew= 5.0454D-01 5.6977D-02 Trust test= 1.00D+00 RLast= 1.90D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01404 0.05337 0.05367 0.05393 0.15997 Eigenvalues --- 0.16000 0.16000 0.16000 0.16079 0.16736 Eigenvalues --- 0.28304 0.34634 0.34636 0.34636 0.34636 Eigenvalues --- 0.34641 0.355751000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.40447675D-02 Quartic linear search produced a step of 0.00077. Iteration 1 RMS(Cart)= 0.00000366 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06478 -0.00000 -0.00000 -0.00000 -0.00000 2.06478 R2 2.88946 0.00000 0.00000 0.00000 0.00000 2.88946 R3 2.06531 -0.00000 0.00000 -0.00000 -0.00000 2.06531 R4 2.06441 -0.00000 -0.00000 -0.00000 -0.00000 2.06441 R5 2.06478 -0.00000 -0.00000 -0.00000 -0.00000 2.06478 R6 2.06531 -0.00000 0.00000 -0.00000 -0.00000 2.06531 R7 2.06441 -0.00000 -0.00000 -0.00000 -0.00000 2.06441 A1 1.94324 -0.00000 -0.00000 -0.00001 -0.00001 1.94323 A2 1.87086 0.00025 0.00000 0.00000 0.00000 1.87086 A3 1.88216 -0.00025 -0.00000 0.00000 0.00000 1.88216 A4 1.94148 0.00013 0.00000 0.00000 0.00000 1.94148 A5 1.94625 -0.00013 -0.00000 0.00000 0.00000 1.94625 A6 1.87640 0.00000 -0.00000 0.00000 0.00000 1.87640 A7 1.94324 -0.00000 -0.00000 -0.00001 -0.00001 1.94323 A8 1.94148 0.00013 0.00000 0.00000 0.00000 1.94148 A9 1.94625 -0.00013 -0.00000 0.00000 0.00000 1.94625 A10 1.87086 0.00025 0.00000 0.00000 0.00000 1.87086 A11 1.88216 -0.00025 -0.00000 0.00000 0.00000 1.88216 A12 1.87640 0.00000 -0.00000 0.00000 0.00000 1.87640 D1 -0.94248 -0.00074 0.00000 0.00000 0.00000 -0.94248 D2 1.14304 -0.00034 0.00000 -0.00000 0.00000 1.14304 D3 -3.04558 -0.00034 0.00000 0.00000 0.00000 -3.04558 D4 1.14304 -0.00034 0.00000 -0.00000 0.00000 1.14304 D5 -3.05462 0.00007 0.00001 -0.00000 0.00000 -3.05462 D6 -0.96006 0.00007 0.00001 -0.00000 0.00001 -0.96005 D7 -3.04558 -0.00034 0.00000 0.00000 0.00000 -3.04557 D8 -0.96006 0.00007 0.00001 -0.00000 0.00001 -0.96005 D9 1.13451 0.00007 0.00001 0.00000 0.00001 1.13452 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000010 0.001800 YES RMS Displacement 0.000004 0.001200 YES Predicted change in Energy=-2.307044D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0926 -DE/DX = 0.0 ! ! R2 R(2,3) 1.529 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0929 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0924 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0926 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0929 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0924 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.3393 -DE/DX = 0.0 ! ! A2 A(1,2,5) 107.1924 -DE/DX = 0.0003 ! ! A3 A(1,2,6) 107.8399 -DE/DX = -0.0002 ! ! A4 A(3,2,5) 111.2387 -DE/DX = 0.0001 ! ! A5 A(3,2,6) 111.5117 -DE/DX = -0.0001 ! ! A6 A(5,2,6) 107.5098 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.3394 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.2386 -DE/DX = 0.0001 ! ! A9 A(2,3,8) 111.5119 -DE/DX = -0.0001 ! ! A10 A(4,3,7) 107.1922 -DE/DX = 0.0003 ! ! A11 A(4,3,8) 107.8399 -DE/DX = -0.0002 ! ! A12 A(7,3,8) 107.5097 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -54.0002 -DE/DX = -0.0007 ! ! D2 D(1,2,3,7) 65.4914 -DE/DX = -0.0003 ! ! D3 D(1,2,3,8) -174.499 -DE/DX = -0.0003 ! ! D4 D(5,2,3,4) 65.4915 -DE/DX = -0.0003 ! ! D5 D(5,2,3,7) -175.017 -DE/DX = 0.0001 ! ! D6 D(5,2,3,8) -55.0073 -DE/DX = 0.0001 ! ! D7 D(6,2,3,4) -174.4988 -DE/DX = -0.0003 ! ! D8 D(6,2,3,7) -55.0072 -DE/DX = 0.0001 ! ! D9 D(6,2,3,8) 65.0024 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00071934 RMS(Int)= 0.00126637 Iteration 2 RMS(Cart)= 0.00000147 RMS(Int)= 0.00126637 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126637 Iteration 1 RMS(Cart)= 0.00042357 RMS(Int)= 0.00074597 Iteration 2 RMS(Cart)= 0.00024952 RMS(Int)= 0.00083135 Iteration 3 RMS(Cart)= 0.00014700 RMS(Int)= 0.00094690 Iteration 4 RMS(Cart)= 0.00008661 RMS(Int)= 0.00103028 Iteration 5 RMS(Cart)= 0.00005103 RMS(Int)= 0.00108343 Iteration 6 RMS(Cart)= 0.00003006 RMS(Int)= 0.00111592 Iteration 7 RMS(Cart)= 0.00001771 RMS(Int)= 0.00113544 Iteration 8 RMS(Cart)= 0.00001044 RMS(Int)= 0.00114706 Iteration 9 RMS(Cart)= 0.00000615 RMS(Int)= 0.00115395 Iteration 10 RMS(Cart)= 0.00000362 RMS(Int)= 0.00115802 Iteration 11 RMS(Cart)= 0.00000213 RMS(Int)= 0.00116042 Iteration 12 RMS(Cart)= 0.00000126 RMS(Int)= 0.00116184 Iteration 13 RMS(Cart)= 0.00000074 RMS(Int)= 0.00116268 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.698024 -0.461998 1.789067 2 6 0 0.007067 -0.002579 1.092194 3 6 0 1.426864 0.002581 1.659736 4 1 0 1.457302 0.461998 2.650625 5 1 0 -0.345979 1.014436 0.903789 6 1 0 -0.046615 -0.549340 0.147951 7 1 0 1.812499 -1.014435 1.766608 8 1 0 2.116647 0.549340 1.012681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092635 0.000000 3 C 2.178925 1.529037 0.000000 4 H 2.498296 2.178927 1.092635 0.000000 5 H 1.757131 1.092913 2.176759 2.570690 0.000000 6 H 1.767830 1.092439 2.182029 3.089976 1.762471 7 H 2.570685 2.176757 1.092913 1.757130 3.085418 8 H 3.089977 2.182032 1.092440 1.767831 2.508525 6 7 8 6 H 0.000000 7 H 2.508519 0.000000 8 H 2.575764 1.762471 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7134337 19.9649822 19.9368358 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.2020400282 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000262 -0.000996 -0.000655 Rot= 1.000000 0.000083 -0.000000 -0.000208 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8582591146 A.U. after 6 cycles NFock= 6 Conv=0.27D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000239786 -0.001139607 -0.000527267 2 6 -0.000235077 0.001928360 0.000558757 3 6 -0.000214812 -0.001928367 0.000566782 4 1 0.000189865 0.001139601 -0.000547366 5 1 -0.000006721 0.000059722 -0.000179057 6 1 -0.000008856 -0.000094374 0.000143462 7 1 0.000128339 -0.000059719 -0.000125205 8 1 -0.000092524 0.000094384 0.000109893 ------------------------------------------------------------------- Cartesian Forces: Max 0.001928367 RMS 0.000694355 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001051970 RMS 0.000317079 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 614 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01405 0.05320 0.05367 0.05410 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16078 0.16737 Eigenvalues --- 0.28304 0.34634 0.34636 0.34636 0.34636 Eigenvalues --- 0.34641 0.355751000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.27143927D-06 EMin= 1.40474573D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00268809 RMS(Int)= 0.00000579 Iteration 2 RMS(Cart)= 0.00000567 RMS(Int)= 0.00000129 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000129 Iteration 1 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06478 -0.00001 0.00000 -0.00001 -0.00001 2.06477 R2 2.88946 0.00001 0.00000 0.00009 0.00009 2.88955 R3 2.06531 0.00009 0.00000 0.00003 0.00003 2.06534 R4 2.06441 -0.00008 0.00000 -0.00004 -0.00004 2.06437 R5 2.06478 -0.00001 0.00000 -0.00001 -0.00001 2.06477 R6 2.06531 0.00009 0.00000 0.00003 0.00003 2.06534 R7 2.06441 -0.00008 0.00000 -0.00004 -0.00004 2.06437 A1 1.94324 -0.00004 0.00000 -0.00000 -0.00001 1.94324 A2 1.86791 0.00037 0.00000 0.00247 0.00246 1.87037 A3 1.88506 -0.00035 0.00000 -0.00247 -0.00247 1.88259 A4 1.93992 0.00028 0.00000 0.00141 0.00141 1.94133 A5 1.94781 -0.00024 0.00000 -0.00133 -0.00133 1.94648 A6 1.87639 -0.00002 0.00000 -0.00003 -0.00003 1.87636 A7 1.94325 -0.00004 0.00000 -0.00000 -0.00001 1.94324 A8 1.93992 0.00028 0.00000 0.00141 0.00141 1.94133 A9 1.94781 -0.00024 0.00000 -0.00133 -0.00133 1.94648 A10 1.86791 0.00037 0.00000 0.00247 0.00246 1.87037 A11 1.88506 -0.00035 0.00000 -0.00247 -0.00247 1.88259 A12 1.87639 -0.00002 0.00000 -0.00003 -0.00003 1.87636 D1 -0.93376 -0.00105 0.00000 0.00000 0.00000 -0.93375 D2 1.14700 -0.00042 0.00000 0.00405 0.00405 1.15105 D3 -3.04164 -0.00041 0.00000 0.00407 0.00407 -3.03756 D4 1.14700 -0.00042 0.00000 0.00405 0.00405 1.15105 D5 -3.05542 0.00021 0.00000 0.00809 0.00809 -3.04733 D6 -0.96088 0.00022 0.00000 0.00812 0.00812 -0.95276 D7 -3.04163 -0.00041 0.00000 0.00407 0.00407 -3.03756 D8 -0.96087 0.00022 0.00000 0.00812 0.00812 -0.95276 D9 1.13367 0.00023 0.00000 0.00815 0.00814 1.14182 Item Value Threshold Converged? Maximum Force 0.000124 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.006348 0.001800 NO RMS Displacement 0.002688 0.001200 NO Predicted change in Energy=-2.631459D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.698764 -0.460599 1.789388 2 6 0 0.006830 -0.001660 1.092719 3 6 0 1.426674 0.001662 1.660279 4 1 0 1.457617 0.460599 2.651368 5 1 0 -0.344898 1.015104 0.900430 6 1 0 -0.046864 -0.551697 0.150407 7 1 0 1.814031 -1.015103 1.763429 8 1 0 2.115135 0.551696 1.014632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092628 0.000000 3 C 2.178954 1.529082 0.000000 4 H 2.498318 2.178956 1.092629 0.000000 5 H 1.758740 1.092930 2.177821 2.573386 0.000000 6 H 1.766220 1.092418 2.181108 3.089176 1.762448 7 H 2.573381 2.177819 1.092930 1.758739 3.086662 8 H 3.089177 2.181112 1.092418 1.766220 2.505903 6 7 8 6 H 0.000000 7 H 2.505897 0.000000 8 H 2.576548 1.762447 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7150232 19.9596315 19.9399703 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.2014688373 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000224 0.000858 0.000561 Rot= 1.000000 -0.000072 -0.000000 0.000179 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8582617482 A.U. after 5 cycles NFock= 5 Conv=0.63D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000172561 -0.000908784 -0.000424199 2 6 -0.000174892 0.001382356 0.000423316 3 6 -0.000165071 -0.001382357 0.000427155 4 1 0.000167526 0.000908791 -0.000426340 5 1 0.000000198 -0.000000140 -0.000000134 6 1 -0.000000087 -0.000000075 0.000000361 7 1 -0.000000014 0.000000141 -0.000000339 8 1 -0.000000223 0.000000068 0.000000179 ------------------------------------------------------------------- Cartesian Forces: Max 0.001382357 RMS 0.000512862 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000804080 RMS 0.000237088 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 614 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.63D-06 DEPred=-2.63D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.90D-02 DXNew= 5.0454D-01 5.7039D-02 Trust test= 1.00D+00 RLast= 1.90D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01403 0.05334 0.05367 0.05395 0.15998 Eigenvalues --- 0.16000 0.16000 0.16000 0.16078 0.16736 Eigenvalues --- 0.28304 0.34634 0.34636 0.34636 0.34636 Eigenvalues --- 0.34641 0.355761000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.40324157D-02 Quartic linear search produced a step of 0.00078. Iteration 1 RMS(Cart)= 0.00000391 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06477 -0.00000 -0.00000 -0.00000 -0.00000 2.06477 R2 2.88955 0.00000 0.00000 0.00000 0.00000 2.88955 R3 2.06534 -0.00000 0.00000 -0.00000 -0.00000 2.06534 R4 2.06437 -0.00000 -0.00000 -0.00000 -0.00000 2.06437 R5 2.06477 -0.00000 -0.00000 -0.00000 -0.00000 2.06477 R6 2.06534 -0.00000 0.00000 -0.00000 -0.00000 2.06534 R7 2.06437 -0.00000 -0.00000 -0.00000 -0.00000 2.06437 A1 1.94324 -0.00000 -0.00000 -0.00001 -0.00001 1.94323 A2 1.87037 0.00027 0.00000 0.00000 0.00000 1.87038 A3 1.88259 -0.00027 -0.00000 0.00000 0.00000 1.88259 A4 1.94133 0.00014 0.00000 0.00000 0.00000 1.94133 A5 1.94648 -0.00014 -0.00000 0.00000 0.00000 1.94648 A6 1.87636 0.00000 -0.00000 0.00000 0.00000 1.87636 A7 1.94324 -0.00000 -0.00000 -0.00001 -0.00001 1.94323 A8 1.94133 0.00014 0.00000 0.00000 0.00000 1.94133 A9 1.94648 -0.00014 -0.00000 0.00000 0.00000 1.94649 A10 1.87037 0.00027 0.00000 0.00000 0.00000 1.87037 A11 1.88259 -0.00027 -0.00000 0.00000 0.00000 1.88259 A12 1.87636 0.00000 -0.00000 0.00000 0.00000 1.87636 D1 -0.93375 -0.00080 0.00000 0.00000 0.00000 -0.93375 D2 1.15105 -0.00036 0.00000 -0.00000 0.00000 1.15105 D3 -3.03756 -0.00036 0.00000 0.00000 0.00001 -3.03756 D4 1.15105 -0.00036 0.00000 -0.00000 0.00000 1.15105 D5 -3.04733 0.00007 0.00001 -0.00000 0.00000 -3.04733 D6 -0.95276 0.00008 0.00001 -0.00000 0.00001 -0.95275 D7 -3.03756 -0.00036 0.00000 0.00000 0.00001 -3.03755 D8 -0.95276 0.00008 0.00001 -0.00000 0.00001 -0.95275 D9 1.14182 0.00008 0.00001 0.00000 0.00001 1.14183 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000011 0.001800 YES RMS Displacement 0.000004 0.001200 YES Predicted change in Energy=-2.495165D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0926 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5291 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0929 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0924 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0926 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0929 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0924 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.3392 -DE/DX = 0.0 ! ! A2 A(1,2,5) 107.1645 -DE/DX = 0.0003 ! ! A3 A(1,2,6) 107.8646 -DE/DX = -0.0003 ! ! A4 A(3,2,5) 111.2301 -DE/DX = 0.0001 ! ! A5 A(3,2,6) 111.5251 -DE/DX = -0.0001 ! ! A6 A(5,2,6) 107.5077 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.3394 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.2299 -DE/DX = 0.0001 ! ! A9 A(2,3,8) 111.5253 -DE/DX = -0.0001 ! ! A10 A(4,3,7) 107.1643 -DE/DX = 0.0003 ! ! A11 A(4,3,8) 107.8645 -DE/DX = -0.0003 ! ! A12 A(7,3,8) 107.5076 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -53.5002 -DE/DX = -0.0008 ! ! D2 D(1,2,3,7) 65.9503 -DE/DX = -0.0004 ! ! D3 D(1,2,3,8) -174.0395 -DE/DX = -0.0004 ! ! D4 D(5,2,3,4) 65.9504 -DE/DX = -0.0004 ! ! D5 D(5,2,3,7) -174.5991 -DE/DX = 0.0001 ! ! D6 D(5,2,3,8) -54.5889 -DE/DX = 0.0001 ! ! D7 D(6,2,3,4) -174.0393 -DE/DX = -0.0004 ! ! D8 D(6,2,3,7) -54.5889 -DE/DX = 0.0001 ! ! D9 D(6,2,3,8) 65.4213 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00071868 RMS(Int)= 0.00126636 Iteration 2 RMS(Cart)= 0.00000147 RMS(Int)= 0.00126636 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126636 Iteration 1 RMS(Cart)= 0.00042317 RMS(Int)= 0.00074596 Iteration 2 RMS(Cart)= 0.00024928 RMS(Int)= 0.00083134 Iteration 3 RMS(Cart)= 0.00014686 RMS(Int)= 0.00094689 Iteration 4 RMS(Cart)= 0.00008652 RMS(Int)= 0.00103026 Iteration 5 RMS(Cart)= 0.00005098 RMS(Int)= 0.00108341 Iteration 6 RMS(Cart)= 0.00003003 RMS(Int)= 0.00111590 Iteration 7 RMS(Cart)= 0.00001770 RMS(Int)= 0.00113541 Iteration 8 RMS(Cart)= 0.00001043 RMS(Int)= 0.00114704 Iteration 9 RMS(Cart)= 0.00000614 RMS(Int)= 0.00115392 Iteration 10 RMS(Cart)= 0.00000362 RMS(Int)= 0.00115799 Iteration 11 RMS(Cart)= 0.00000213 RMS(Int)= 0.00116040 Iteration 12 RMS(Cart)= 0.00000126 RMS(Int)= 0.00116182 Iteration 13 RMS(Cart)= 0.00000074 RMS(Int)= 0.00116265 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.698676 -0.458253 1.790847 2 6 0 0.007079 -0.002729 1.092101 3 6 0 1.426920 0.002731 1.659660 4 1 0 1.456547 0.458253 2.652363 5 1 0 -0.344634 1.014117 0.900226 6 1 0 -0.047484 -0.552636 0.149763 7 1 0 1.813981 -1.014116 1.763100 8 1 0 2.116028 0.552635 1.014593 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092629 0.000000 3 C 2.178961 1.529085 0.000000 4 H 2.495432 2.178963 1.092629 0.000000 5 H 1.756822 1.092929 2.176705 2.573563 0.000000 6 H 1.768082 1.092417 2.182221 3.089825 1.762443 7 H 2.573558 2.176703 1.092930 1.756821 3.085110 8 H 3.089826 2.182224 1.092418 1.768083 2.506174 6 7 8 6 H 0.000000 7 H 2.506167 0.000000 8 H 2.578825 1.762443 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7158568 19.9644611 19.9350110 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.2014814394 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000260 -0.000998 -0.000649 Rot= 1.000000 0.000083 -0.000000 -0.000208 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8582414033 A.U. after 6 cycles NFock= 6 Conv=0.27D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000250716 -0.001210033 -0.000554171 2 6 -0.000246884 0.002035507 0.000585289 3 6 -0.000224547 -0.002035513 0.000594145 4 1 0.000200491 0.001210041 -0.000574397 5 1 -0.000006683 0.000059115 -0.000179363 6 1 -0.000008962 -0.000093855 0.000143759 7 1 0.000128516 -0.000059112 -0.000125438 8 1 -0.000092648 0.000093851 0.000110176 ------------------------------------------------------------------- Cartesian Forces: Max 0.002035513 RMS 0.000732932 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001112023 RMS 0.000334418 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 615 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01404 0.05317 0.05366 0.05412 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16077 0.16737 Eigenvalues --- 0.28304 0.34634 0.34636 0.34636 0.34636 Eigenvalues --- 0.34641 0.355761000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.27844607D-06 EMin= 1.40350703D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00269053 RMS(Int)= 0.00000580 Iteration 2 RMS(Cart)= 0.00000568 RMS(Int)= 0.00000129 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000129 Iteration 1 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06477 -0.00001 0.00000 -0.00001 -0.00001 2.06476 R2 2.88955 0.00001 0.00000 0.00009 0.00009 2.88964 R3 2.06534 0.00009 0.00000 0.00003 0.00003 2.06537 R4 2.06437 -0.00008 0.00000 -0.00004 -0.00004 2.06433 R5 2.06477 -0.00001 0.00000 -0.00001 -0.00001 2.06476 R6 2.06534 0.00009 0.00000 0.00003 0.00003 2.06537 R7 2.06437 -0.00008 0.00000 -0.00004 -0.00004 2.06433 A1 1.94324 -0.00004 0.00000 -0.00000 -0.00000 1.94324 A2 1.86742 0.00039 0.00000 0.00247 0.00247 1.86989 A3 1.88549 -0.00037 0.00000 -0.00247 -0.00247 1.88302 A4 1.93977 0.00029 0.00000 0.00141 0.00141 1.94118 A5 1.94804 -0.00025 0.00000 -0.00133 -0.00133 1.94671 A6 1.87636 -0.00002 0.00000 -0.00003 -0.00003 1.87632 A7 1.94325 -0.00004 0.00000 -0.00000 -0.00000 1.94324 A8 1.93977 0.00029 0.00000 0.00141 0.00141 1.94118 A9 1.94804 -0.00025 0.00000 -0.00132 -0.00133 1.94672 A10 1.86742 0.00039 0.00000 0.00247 0.00247 1.86988 A11 1.88549 -0.00037 0.00000 -0.00247 -0.00247 1.88302 A12 1.87635 -0.00002 0.00000 -0.00003 -0.00003 1.87632 D1 -0.92503 -0.00111 0.00000 0.00000 0.00000 -0.92503 D2 1.15501 -0.00045 0.00000 0.00405 0.00405 1.15906 D3 -3.03362 -0.00044 0.00000 0.00408 0.00408 -3.02954 D4 1.15501 -0.00045 0.00000 0.00405 0.00405 1.15907 D5 -3.04813 0.00021 0.00000 0.00810 0.00810 -3.04003 D6 -0.95357 0.00022 0.00000 0.00813 0.00813 -0.94545 D7 -3.03361 -0.00044 0.00000 0.00408 0.00408 -3.02954 D8 -0.95357 0.00022 0.00000 0.00813 0.00813 -0.94544 D9 1.14098 0.00023 0.00000 0.00815 0.00815 1.14914 Item Value Threshold Converged? Maximum Force 0.000124 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.006358 0.001800 NO RMS Displacement 0.002690 0.001200 NO Predicted change in Energy=-2.634642D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.699416 -0.456849 1.791163 2 6 0 0.006842 -0.001807 1.092622 3 6 0 1.426732 0.001809 1.660201 4 1 0 1.456865 0.456849 2.653103 5 1 0 -0.343553 1.014772 0.896861 6 1 0 -0.047744 -0.554985 0.152228 7 1 0 1.815517 -1.014771 1.759917 8 1 0 2.114518 0.554984 1.016558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092622 0.000000 3 C 2.178996 1.529133 0.000000 4 H 2.495463 2.178998 1.092622 0.000000 5 H 1.758432 1.092946 2.177772 2.576270 0.000000 6 H 1.766470 1.092395 2.181304 3.089018 1.762418 7 H 2.576265 2.177771 1.092946 1.758431 3.086340 8 H 3.089020 2.181307 1.092396 1.766470 2.503566 6 7 8 6 H 0.000000 7 H 2.503560 0.000000 8 H 2.579627 1.762417 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7175903 19.9590365 19.9380354 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.2008633015 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000223 0.000861 0.000558 Rot= 1.000000 -0.000072 -0.000000 0.000180 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8582440402 A.U. after 5 cycles NFock= 5 Conv=0.63D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000183964 -0.000978425 -0.000451666 2 6 -0.000186484 0.001488259 0.000450694 3 6 -0.000175545 -0.001488260 0.000454980 4 1 0.000178200 0.000978447 -0.000454103 5 1 0.000000216 -0.000000131 -0.000000128 6 1 -0.000000073 -0.000000108 0.000000379 7 1 -0.000000037 0.000000131 -0.000000332 8 1 -0.000000242 0.000000088 0.000000177 ------------------------------------------------------------------- Cartesian Forces: Max 0.001488260 RMS 0.000551363 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000863812 RMS 0.000254698 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 615 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.64D-06 DEPred=-2.63D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.90D-02 DXNew= 5.0454D-01 5.7106D-02 Trust test= 1.00D+00 RLast= 1.90D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01402 0.05331 0.05366 0.05397 0.15998 Eigenvalues --- 0.16000 0.16000 0.16000 0.16076 0.16737 Eigenvalues --- 0.28304 0.34634 0.34636 0.34636 0.34636 Eigenvalues --- 0.34641 0.355761000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.40191112D-02 Quartic linear search produced a step of 0.00079. Iteration 1 RMS(Cart)= 0.00000418 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06476 -0.00000 -0.00000 -0.00000 -0.00000 2.06476 R2 2.88964 0.00000 0.00000 0.00000 0.00000 2.88965 R3 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R4 2.06433 -0.00000 -0.00000 -0.00000 -0.00000 2.06433 R5 2.06476 -0.00000 -0.00000 -0.00000 -0.00000 2.06476 R6 2.06537 -0.00000 0.00000 -0.00000 -0.00000 2.06537 R7 2.06433 -0.00000 -0.00000 -0.00000 -0.00000 2.06433 A1 1.94324 -0.00000 -0.00000 -0.00001 -0.00001 1.94323 A2 1.86989 0.00029 0.00000 0.00000 0.00000 1.86989 A3 1.88302 -0.00029 -0.00000 0.00000 0.00000 1.88302 A4 1.94118 0.00015 0.00000 0.00000 0.00000 1.94119 A5 1.94671 -0.00015 -0.00000 0.00000 0.00000 1.94671 A6 1.87632 0.00000 -0.00000 0.00000 0.00000 1.87633 A7 1.94324 -0.00000 -0.00000 -0.00001 -0.00001 1.94323 A8 1.94118 0.00015 0.00000 0.00000 0.00000 1.94118 A9 1.94672 -0.00015 -0.00000 0.00000 0.00000 1.94672 A10 1.86988 0.00029 0.00000 0.00000 0.00000 1.86989 A11 1.88302 -0.00029 -0.00000 0.00000 0.00000 1.88302 A12 1.87632 0.00000 -0.00000 0.00000 0.00000 1.87632 D1 -0.92503 -0.00086 0.00000 0.00000 0.00000 -0.92503 D2 1.15906 -0.00039 0.00000 -0.00000 0.00000 1.15907 D3 -3.02954 -0.00039 0.00000 0.00000 0.00001 -3.02953 D4 1.15907 -0.00039 0.00000 -0.00000 0.00000 1.15907 D5 -3.04003 0.00008 0.00001 -0.00001 0.00000 -3.04003 D6 -0.94545 0.00008 0.00001 -0.00000 0.00001 -0.94544 D7 -3.02954 -0.00039 0.00000 0.00000 0.00001 -3.02953 D8 -0.94544 0.00008 0.00001 -0.00000 0.00001 -0.94544 D9 1.14914 0.00008 0.00001 0.00000 0.00001 1.14915 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000012 0.001800 YES RMS Displacement 0.000004 0.001200 YES Predicted change in Energy=-2.682029D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0926 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5291 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0929 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0924 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0926 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0929 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0924 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.3394 -DE/DX = 0.0 ! ! A2 A(1,2,5) 107.1366 -DE/DX = 0.0003 ! ! A3 A(1,2,6) 107.8889 -DE/DX = -0.0003 ! ! A4 A(3,2,5) 111.2216 -DE/DX = 0.0002 ! ! A5 A(3,2,6) 111.5385 -DE/DX = -0.0002 ! ! A6 A(5,2,6) 107.5054 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.3395 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.2215 -DE/DX = 0.0002 ! ! A9 A(2,3,8) 111.5387 -DE/DX = -0.0002 ! ! A10 A(4,3,7) 107.1364 -DE/DX = 0.0003 ! ! A11 A(4,3,8) 107.8889 -DE/DX = -0.0003 ! ! A12 A(7,3,8) 107.5053 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -53.0002 -DE/DX = -0.0009 ! ! D2 D(1,2,3,7) 66.4095 -DE/DX = -0.0004 ! ! D3 D(1,2,3,8) -173.5799 -DE/DX = -0.0004 ! ! D4 D(5,2,3,4) 66.4096 -DE/DX = -0.0004 ! ! D5 D(5,2,3,7) -174.1807 -DE/DX = 0.0001 ! ! D6 D(5,2,3,8) -54.17 -DE/DX = 0.0001 ! ! D7 D(6,2,3,4) -173.5796 -DE/DX = -0.0004 ! ! D8 D(6,2,3,7) -54.17 -DE/DX = 0.0001 ! ! D9 D(6,2,3,8) 65.8407 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00071801 RMS(Int)= 0.00126635 Iteration 2 RMS(Cart)= 0.00000147 RMS(Int)= 0.00126635 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126635 Iteration 1 RMS(Cart)= 0.00042278 RMS(Int)= 0.00074594 Iteration 2 RMS(Cart)= 0.00024905 RMS(Int)= 0.00083133 Iteration 3 RMS(Cart)= 0.00014672 RMS(Int)= 0.00094687 Iteration 4 RMS(Cart)= 0.00008644 RMS(Int)= 0.00103024 Iteration 5 RMS(Cart)= 0.00005093 RMS(Int)= 0.00108338 Iteration 6 RMS(Cart)= 0.00003000 RMS(Int)= 0.00111587 Iteration 7 RMS(Cart)= 0.00001768 RMS(Int)= 0.00113539 Iteration 8 RMS(Cart)= 0.00001042 RMS(Int)= 0.00114701 Iteration 9 RMS(Cart)= 0.00000614 RMS(Int)= 0.00115389 Iteration 10 RMS(Cart)= 0.00000362 RMS(Int)= 0.00115797 Iteration 11 RMS(Cart)= 0.00000213 RMS(Int)= 0.00116037 Iteration 12 RMS(Cart)= 0.00000126 RMS(Int)= 0.00116179 Iteration 13 RMS(Cart)= 0.00000074 RMS(Int)= 0.00116262 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.699328 -0.454498 1.792608 2 6 0 0.007089 -0.002878 1.092010 3 6 0 1.426976 0.002880 1.659587 4 1 0 1.455805 0.454498 2.654089 5 1 0 -0.343293 1.013783 0.896659 6 1 0 -0.048360 -0.555926 0.151589 7 1 0 1.815468 -1.013782 1.759591 8 1 0 2.115404 0.555925 1.016519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092622 0.000000 3 C 2.179003 1.529136 0.000000 4 H 2.492593 2.179005 1.092622 0.000000 5 H 1.756512 1.092945 2.176657 2.576454 0.000000 6 H 1.768330 1.092395 2.182416 3.089656 1.762413 7 H 2.576449 2.176655 1.092946 1.756511 3.084789 8 H 3.089658 2.182419 1.092396 1.768331 2.503835 6 7 8 6 H 0.000000 7 H 2.503829 0.000000 8 H 2.581897 1.762413 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7184636 19.9638336 19.9331094 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.2008788372 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000258 -0.001000 -0.000644 Rot= 1.000000 0.000083 -0.000000 -0.000209 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8582224284 A.U. after 6 cycles NFock= 6 Conv=0.27D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000261354 -0.001280238 -0.000580277 2 6 -0.000258411 0.002142320 0.000611021 3 6 -0.000233933 -0.002142326 0.000620734 4 1 0.000210781 0.001280258 -0.000600648 5 1 -0.000006641 0.000058504 -0.000179668 6 1 -0.000009068 -0.000093336 0.000144055 7 1 0.000128690 -0.000058503 -0.000125673 8 1 -0.000092771 0.000093321 0.000110457 ------------------------------------------------------------------- Cartesian Forces: Max 0.002142326 RMS 0.000771312 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001171642 RMS 0.000351666 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 616 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01402 0.05314 0.05366 0.05414 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16075 0.16737 Eigenvalues --- 0.28304 0.34634 0.34636 0.34636 0.34636 Eigenvalues --- 0.34641 0.355761000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.28601635D-06 EMin= 1.40217301D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00269322 RMS(Int)= 0.00000581 Iteration 2 RMS(Cart)= 0.00000569 RMS(Int)= 0.00000129 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000129 Iteration 1 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06476 -0.00001 0.00000 -0.00001 -0.00001 2.06474 R2 2.88965 0.00001 0.00000 0.00010 0.00010 2.88975 R3 2.06537 0.00009 0.00000 0.00003 0.00003 2.06540 R4 2.06433 -0.00008 0.00000 -0.00004 -0.00004 2.06429 R5 2.06476 -0.00001 0.00000 -0.00001 -0.00001 2.06474 R6 2.06537 0.00009 0.00000 0.00003 0.00003 2.06540 R7 2.06433 -0.00008 0.00000 -0.00004 -0.00004 2.06429 A1 1.94325 -0.00004 0.00000 0.00000 -0.00000 1.94324 A2 1.86693 0.00041 0.00000 0.00247 0.00247 1.86940 A3 1.88591 -0.00039 0.00000 -0.00248 -0.00248 1.88343 A4 1.93962 0.00030 0.00000 0.00142 0.00142 1.94104 A5 1.94827 -0.00026 0.00000 -0.00133 -0.00133 1.94695 A6 1.87632 -0.00002 0.00000 -0.00004 -0.00003 1.87628 A7 1.94325 -0.00004 0.00000 0.00000 -0.00000 1.94325 A8 1.93962 0.00030 0.00000 0.00142 0.00142 1.94104 A9 1.94828 -0.00026 0.00000 -0.00132 -0.00133 1.94695 A10 1.86693 0.00041 0.00000 0.00247 0.00247 1.86940 A11 1.88591 -0.00039 0.00000 -0.00248 -0.00248 1.88343 A12 1.87632 -0.00002 0.00000 -0.00004 -0.00003 1.87628 D1 -0.91630 -0.00117 0.00000 0.00000 0.00000 -0.91630 D2 1.16303 -0.00048 0.00000 0.00406 0.00406 1.16708 D3 -3.02560 -0.00047 0.00000 0.00408 0.00408 -3.02151 D4 1.16303 -0.00048 0.00000 0.00406 0.00406 1.16709 D5 -3.04083 0.00022 0.00000 0.00811 0.00811 -3.03271 D6 -0.94626 0.00023 0.00000 0.00814 0.00814 -0.93812 D7 -3.02559 -0.00047 0.00000 0.00408 0.00408 -3.02151 D8 -0.94626 0.00023 0.00000 0.00814 0.00814 -0.93812 D9 1.14830 0.00024 0.00000 0.00817 0.00816 1.15647 Item Value Threshold Converged? Maximum Force 0.000124 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.006370 0.001800 NO RMS Displacement 0.002693 0.001200 NO Predicted change in Energy=-2.638108D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.700068 -0.453089 1.792920 2 6 0 0.006850 -0.001953 1.092527 3 6 0 1.426791 0.001955 1.660126 4 1 0 1.456127 0.453089 2.654825 5 1 0 -0.342211 1.014425 0.893288 6 1 0 -0.048632 -0.558268 0.154063 7 1 0 1.817008 -1.014424 1.756403 8 1 0 2.113896 0.558267 1.018499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092615 0.000000 3 C 2.179043 1.529188 0.000000 4 H 2.492632 2.179046 1.092615 0.000000 5 H 1.758123 1.092961 2.177729 2.579172 0.000000 6 H 1.766715 1.092373 2.181502 3.088843 1.762386 7 H 2.579166 2.177728 1.092962 1.758122 3.086004 8 H 3.088844 2.181506 1.092374 1.766716 2.501243 6 7 8 6 H 0.000000 7 H 2.501236 0.000000 8 H 2.582717 1.762385 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7203403 19.9583355 19.9360242 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.2002139880 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000222 0.000864 0.000555 Rot= 1.000000 -0.000072 -0.000000 0.000180 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8582250689 A.U. after 5 cycles NFock= 5 Conv=0.62D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000195072 -0.001047817 -0.000478327 2 6 -0.000197792 0.001593781 0.000477260 3 6 -0.000185664 -0.001593783 0.000482021 4 1 0.000188532 0.001047850 -0.000481079 5 1 0.000000234 -0.000000121 -0.000000122 6 1 -0.000000059 -0.000000139 0.000000397 7 1 -0.000000061 0.000000120 -0.000000326 8 1 -0.000000261 0.000000109 0.000000175 ------------------------------------------------------------------- Cartesian Forces: Max 0.001593783 RMS 0.000589623 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000923083 RMS 0.000272172 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 616 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.64D-06 DEPred=-2.64D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.91D-02 DXNew= 5.0454D-01 5.7178D-02 Trust test= 1.00D+00 RLast= 1.91D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01400 0.05329 0.05366 0.05399 0.15998 Eigenvalues --- 0.16000 0.16000 0.16000 0.16075 0.16737 Eigenvalues --- 0.28303 0.34634 0.34636 0.34636 0.34636 Eigenvalues --- 0.34641 0.355771000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.40048558D-02 Quartic linear search produced a step of 0.00080. Iteration 1 RMS(Cart)= 0.00000446 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06474 -0.00000 -0.00000 -0.00000 -0.00000 2.06474 R2 2.88975 0.00000 0.00000 0.00000 0.00000 2.88975 R3 2.06540 -0.00000 0.00000 -0.00000 -0.00000 2.06540 R4 2.06429 -0.00000 -0.00000 -0.00000 -0.00000 2.06429 R5 2.06474 -0.00000 -0.00000 -0.00000 -0.00000 2.06474 R6 2.06540 -0.00000 0.00000 -0.00000 -0.00000 2.06540 R7 2.06429 -0.00000 -0.00000 -0.00000 -0.00000 2.06429 A1 1.94324 -0.00000 -0.00000 -0.00001 -0.00001 1.94324 A2 1.86940 0.00031 0.00000 0.00000 0.00000 1.86940 A3 1.88343 -0.00031 -0.00000 0.00000 0.00000 1.88344 A4 1.94104 0.00017 0.00000 0.00000 0.00000 1.94104 A5 1.94695 -0.00016 -0.00000 0.00000 0.00000 1.94695 A6 1.87628 0.00000 -0.00000 0.00000 0.00000 1.87629 A7 1.94325 -0.00000 -0.00000 -0.00001 -0.00001 1.94324 A8 1.94104 0.00017 0.00000 0.00000 0.00000 1.94104 A9 1.94695 -0.00016 -0.00000 0.00000 0.00000 1.94695 A10 1.86940 0.00031 0.00000 0.00000 0.00000 1.86940 A11 1.88343 -0.00031 -0.00000 0.00000 0.00000 1.88344 A12 1.87628 0.00000 -0.00000 0.00000 0.00000 1.87628 D1 -0.91630 -0.00092 0.00000 0.00000 0.00000 -0.91630 D2 1.16708 -0.00042 0.00000 -0.00000 0.00000 1.16709 D3 -3.02151 -0.00042 0.00000 0.00000 0.00001 -3.02151 D4 1.16709 -0.00042 0.00000 -0.00000 0.00000 1.16709 D5 -3.03271 0.00009 0.00001 -0.00001 0.00000 -3.03271 D6 -0.93812 0.00009 0.00001 -0.00000 0.00001 -0.93812 D7 -3.02151 -0.00042 0.00000 0.00000 0.00001 -3.02150 D8 -0.93812 0.00009 0.00001 -0.00000 0.00001 -0.93812 D9 1.15647 0.00009 0.00001 0.00000 0.00001 1.15648 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000013 0.001800 YES RMS Displacement 0.000005 0.001200 YES Predicted change in Energy=-2.867521D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0926 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5292 -DE/DX = 0.0 ! ! R3 R(2,5) 1.093 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0924 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0926 -DE/DX = 0.0 ! ! R6 R(3,7) 1.093 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0924 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.3397 -DE/DX = 0.0 ! ! A2 A(1,2,5) 107.1088 -DE/DX = 0.0003 ! ! A3 A(1,2,6) 107.9129 -DE/DX = -0.0003 ! ! A4 A(3,2,5) 111.2133 -DE/DX = 0.0002 ! ! A5 A(3,2,6) 111.5519 -DE/DX = -0.0002 ! ! A6 A(5,2,6) 107.5031 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.3398 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.2132 -DE/DX = 0.0002 ! ! A9 A(2,3,8) 111.5522 -DE/DX = -0.0002 ! ! A10 A(4,3,7) 107.1086 -DE/DX = 0.0003 ! ! A11 A(4,3,8) 107.9128 -DE/DX = -0.0003 ! ! A12 A(7,3,8) 107.503 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -52.5002 -DE/DX = -0.0009 ! ! D2 D(1,2,3,7) 66.869 -DE/DX = -0.0004 ! ! D3 D(1,2,3,8) -173.1199 -DE/DX = -0.0004 ! ! D4 D(5,2,3,4) 66.8692 -DE/DX = -0.0004 ! ! D5 D(5,2,3,7) -173.7616 -DE/DX = 0.0001 ! ! D6 D(5,2,3,8) -53.7506 -DE/DX = 0.0001 ! ! D7 D(6,2,3,4) -173.1197 -DE/DX = -0.0004 ! ! D8 D(6,2,3,7) -53.7505 -DE/DX = 0.0001 ! ! D9 D(6,2,3,8) 66.2606 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00071735 RMS(Int)= 0.00126635 Iteration 2 RMS(Cart)= 0.00000147 RMS(Int)= 0.00126635 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126635 Iteration 1 RMS(Cart)= 0.00042238 RMS(Int)= 0.00074593 Iteration 2 RMS(Cart)= 0.00024881 RMS(Int)= 0.00083131 Iteration 3 RMS(Cart)= 0.00014658 RMS(Int)= 0.00094685 Iteration 4 RMS(Cart)= 0.00008635 RMS(Int)= 0.00103022 Iteration 5 RMS(Cart)= 0.00005088 RMS(Int)= 0.00108336 Iteration 6 RMS(Cart)= 0.00002997 RMS(Int)= 0.00111585 Iteration 7 RMS(Cart)= 0.00001766 RMS(Int)= 0.00113536 Iteration 8 RMS(Cart)= 0.00001041 RMS(Int)= 0.00114698 Iteration 9 RMS(Cart)= 0.00000613 RMS(Int)= 0.00115386 Iteration 10 RMS(Cart)= 0.00000361 RMS(Int)= 0.00115793 Iteration 11 RMS(Cart)= 0.00000213 RMS(Int)= 0.00116034 Iteration 12 RMS(Cart)= 0.00000125 RMS(Int)= 0.00116175 Iteration 13 RMS(Cart)= 0.00000074 RMS(Int)= 0.00116259 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.699980 -0.450733 1.794353 2 6 0 0.007096 -0.003027 1.091920 3 6 0 1.427033 0.003029 1.659517 4 1 0 1.455075 0.450733 2.655802 5 1 0 -0.341954 1.013434 0.893087 6 1 0 -0.049243 -0.559212 0.153430 7 1 0 1.816960 -1.013434 1.756081 8 1 0 2.114775 0.559210 1.018461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092615 0.000000 3 C 2.179051 1.529191 0.000000 4 H 2.489779 2.179053 1.092615 0.000000 5 H 1.756202 1.092961 2.176614 2.579363 0.000000 6 H 1.768574 1.092373 2.182614 3.089471 1.762381 7 H 2.579357 2.176612 1.092961 1.756201 3.084455 8 H 3.089472 2.182617 1.092373 1.768574 2.501510 6 7 8 6 H 0.000000 7 H 2.501503 0.000000 8 H 2.584980 1.762380 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7212528 19.9630996 19.9311318 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.2002324411 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000255 -0.001002 -0.000638 Rot= 1.000000 0.000084 -0.000000 -0.000209 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8582022000 A.U. after 6 cycles NFock= 6 Conv=0.27D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000271693 -0.001350179 -0.000605575 2 6 -0.000269652 0.002248736 0.000635942 3 6 -0.000242967 -0.002248741 0.000646537 4 1 0.000220728 0.001350210 -0.000626107 5 1 -0.000006595 0.000057891 -0.000179972 6 1 -0.000009172 -0.000092819 0.000144350 7 1 0.000128860 -0.000057890 -0.000125913 8 1 -0.000092895 0.000092792 0.000110738 ------------------------------------------------------------------- Cartesian Forces: Max 0.002248741 RMS 0.000809469 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001230794 RMS 0.000368809 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 617 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01401 0.05312 0.05365 0.05415 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16074 0.16737 Eigenvalues --- 0.28303 0.34634 0.34636 0.34636 0.34636 Eigenvalues --- 0.34641 0.355771000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.29414941D-06 EMin= 1.40074384D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00269615 RMS(Int)= 0.00000583 Iteration 2 RMS(Cart)= 0.00000571 RMS(Int)= 0.00000130 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000130 Iteration 1 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06474 -0.00001 0.00000 -0.00001 -0.00001 2.06473 R2 2.88975 0.00001 0.00000 0.00011 0.00011 2.88986 R3 2.06540 0.00009 0.00000 0.00003 0.00003 2.06543 R4 2.06429 -0.00008 0.00000 -0.00004 -0.00004 2.06424 R5 2.06474 -0.00001 0.00000 -0.00001 -0.00001 2.06473 R6 2.06540 0.00009 0.00000 0.00003 0.00003 2.06543 R7 2.06429 -0.00008 0.00000 -0.00004 -0.00004 2.06424 A1 1.94325 -0.00004 0.00000 0.00000 0.00000 1.94325 A2 1.86644 0.00043 0.00000 0.00247 0.00247 1.86892 A3 1.88633 -0.00041 0.00000 -0.00248 -0.00248 1.88385 A4 1.93948 0.00031 0.00000 0.00142 0.00142 1.94090 A5 1.94851 -0.00027 0.00000 -0.00133 -0.00133 1.94718 A6 1.87628 -0.00002 0.00000 -0.00004 -0.00004 1.87624 A7 1.94325 -0.00004 0.00000 0.00000 0.00000 1.94326 A8 1.93947 0.00031 0.00000 0.00142 0.00142 1.94089 A9 1.94851 -0.00027 0.00000 -0.00132 -0.00133 1.94719 A10 1.86644 0.00043 0.00000 0.00247 0.00247 1.86891 A11 1.88633 -0.00041 0.00000 -0.00248 -0.00248 1.88385 A12 1.87627 -0.00002 0.00000 -0.00004 -0.00004 1.87624 D1 -0.90758 -0.00123 0.00000 0.00000 0.00000 -0.90757 D2 1.17105 -0.00050 0.00000 0.00406 0.00406 1.17511 D3 -3.01757 -0.00049 0.00000 0.00409 0.00409 -3.01348 D4 1.17105 -0.00050 0.00000 0.00406 0.00406 1.17511 D5 -3.03351 0.00022 0.00000 0.00812 0.00813 -3.02539 D6 -0.93894 0.00023 0.00000 0.00815 0.00815 -0.93079 D7 -3.01756 -0.00049 0.00000 0.00409 0.00409 -3.01347 D8 -0.93894 0.00023 0.00000 0.00815 0.00815 -0.93079 D9 1.15563 0.00024 0.00000 0.00818 0.00817 1.16380 Item Value Threshold Converged? Maximum Force 0.000124 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.006382 0.001800 NO RMS Displacement 0.002696 0.001200 NO Predicted change in Energy=-2.641859D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.700720 -0.449320 1.794659 2 6 0 0.006856 -0.002099 1.092434 3 6 0 1.426851 0.002101 1.660055 4 1 0 1.455400 0.449320 2.656535 5 1 0 -0.340871 1.014064 0.889710 6 1 0 -0.049526 -0.561546 0.155914 7 1 0 1.818503 -1.014063 1.752888 8 1 0 2.113268 0.561545 1.020457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092607 0.000000 3 C 2.179096 1.529247 0.000000 4 H 2.489827 2.179098 1.092608 0.000000 5 H 1.757815 1.092977 2.177692 2.582091 0.000000 6 H 1.766956 1.092351 2.181703 3.088650 1.762352 7 H 2.582085 2.177690 1.092977 1.757814 3.085655 8 H 3.088651 2.181707 1.092351 1.766957 2.498933 6 7 8 6 H 0.000000 7 H 2.498926 0.000000 8 H 2.585817 1.762351 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7232720 19.9575286 19.9339375 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1995211320 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000221 0.000866 0.000552 Rot= 1.000000 -0.000072 -0.000000 0.000181 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8582048445 A.U. after 5 cycles NFock= 5 Conv=0.62D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000205879 -0.001116915 -0.000504168 2 6 -0.000208812 0.001698856 0.000503002 3 6 -0.000195426 -0.001698859 0.000508267 4 1 0.000198517 0.001116959 -0.000507253 5 1 0.000000252 -0.000000111 -0.000000114 6 1 -0.000000046 -0.000000170 0.000000414 7 1 -0.000000085 0.000000110 -0.000000321 8 1 -0.000000280 0.000000130 0.000000173 ------------------------------------------------------------------- Cartesian Forces: Max 0.001698859 RMS 0.000627620 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000981859 RMS 0.000289499 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 617 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.64D-06 DEPred=-2.64D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.91D-02 DXNew= 5.0454D-01 5.7256D-02 Trust test= 1.00D+00 RLast= 1.91D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01399 0.05326 0.05365 0.05401 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16073 0.16737 Eigenvalues --- 0.28303 0.34634 0.34636 0.34636 0.34636 Eigenvalues --- 0.34641 0.355781000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.39896502D-02 Quartic linear search produced a step of 0.00081. Iteration 1 RMS(Cart)= 0.00000474 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06473 -0.00000 -0.00000 -0.00000 -0.00000 2.06473 R2 2.88986 0.00000 0.00000 0.00000 0.00000 2.88986 R3 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R4 2.06424 -0.00000 -0.00000 -0.00000 -0.00000 2.06424 R5 2.06473 -0.00000 -0.00000 -0.00000 -0.00000 2.06473 R6 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R7 2.06424 -0.00000 -0.00000 -0.00000 -0.00000 2.06424 A1 1.94325 -0.00000 0.00000 -0.00001 -0.00001 1.94324 A2 1.86892 0.00033 0.00000 0.00000 0.00000 1.86892 A3 1.88385 -0.00033 -0.00000 0.00000 0.00000 1.88385 A4 1.94090 0.00018 0.00000 0.00000 0.00000 1.94090 A5 1.94718 -0.00018 -0.00000 0.00000 0.00000 1.94718 A6 1.87624 0.00000 -0.00000 0.00000 0.00000 1.87624 A7 1.94326 -0.00000 0.00000 -0.00001 -0.00001 1.94325 A8 1.94089 0.00018 0.00000 0.00000 0.00000 1.94090 A9 1.94719 -0.00018 -0.00000 0.00000 0.00000 1.94719 A10 1.86891 0.00033 0.00000 0.00000 0.00000 1.86892 A11 1.88385 -0.00033 -0.00000 0.00000 0.00000 1.88385 A12 1.87624 0.00000 -0.00000 0.00000 0.00000 1.87624 D1 -0.90757 -0.00098 0.00000 0.00000 0.00000 -0.90757 D2 1.17511 -0.00045 0.00000 -0.00000 0.00000 1.17511 D3 -3.01348 -0.00044 0.00000 0.00000 0.00001 -3.01347 D4 1.17511 -0.00045 0.00000 -0.00000 0.00000 1.17511 D5 -3.02539 0.00009 0.00001 -0.00001 -0.00000 -3.02539 D6 -0.93079 0.00009 0.00001 -0.00000 0.00001 -0.93079 D7 -3.01347 -0.00044 0.00000 0.00000 0.00001 -3.01347 D8 -0.93079 0.00009 0.00001 -0.00000 0.00001 -0.93078 D9 1.16380 0.00010 0.00001 0.00000 0.00001 1.16382 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000015 0.001800 YES RMS Displacement 0.000005 0.001200 YES Predicted change in Energy=-3.051527D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0926 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5292 -DE/DX = 0.0 ! ! R3 R(2,5) 1.093 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0924 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0926 -DE/DX = 0.0 ! ! R6 R(3,7) 1.093 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0924 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.3402 -DE/DX = 0.0 ! ! A2 A(1,2,5) 107.081 -DE/DX = 0.0003 ! ! A3 A(1,2,6) 107.9365 -DE/DX = -0.0003 ! ! A4 A(3,2,5) 111.2052 -DE/DX = 0.0002 ! ! A5 A(3,2,6) 111.5653 -DE/DX = -0.0002 ! ! A6 A(5,2,6) 107.5006 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.3403 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.2051 -DE/DX = 0.0002 ! ! A9 A(2,3,8) 111.5656 -DE/DX = -0.0002 ! ! A10 A(4,3,7) 107.0808 -DE/DX = 0.0003 ! ! A11 A(4,3,8) 107.9365 -DE/DX = -0.0003 ! ! A12 A(7,3,8) 107.5005 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -52.0002 -DE/DX = -0.001 ! ! D2 D(1,2,3,7) 67.3289 -DE/DX = -0.0004 ! ! D3 D(1,2,3,8) -172.6597 -DE/DX = -0.0004 ! ! D4 D(5,2,3,4) 67.3291 -DE/DX = -0.0004 ! ! D5 D(5,2,3,7) -173.3419 -DE/DX = 0.0001 ! ! D6 D(5,2,3,8) -53.3304 -DE/DX = 0.0001 ! ! D7 D(6,2,3,4) -172.6594 -DE/DX = -0.0004 ! ! D8 D(6,2,3,7) -53.3303 -DE/DX = 0.0001 ! ! D9 D(6,2,3,8) 66.6811 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00071669 RMS(Int)= 0.00126634 Iteration 2 RMS(Cart)= 0.00000147 RMS(Int)= 0.00126634 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126634 Iteration 1 RMS(Cart)= 0.00042199 RMS(Int)= 0.00074591 Iteration 2 RMS(Cart)= 0.00024858 RMS(Int)= 0.00083129 Iteration 3 RMS(Cart)= 0.00014644 RMS(Int)= 0.00094683 Iteration 4 RMS(Cart)= 0.00008627 RMS(Int)= 0.00103020 Iteration 5 RMS(Cart)= 0.00005083 RMS(Int)= 0.00108333 Iteration 6 RMS(Cart)= 0.00002994 RMS(Int)= 0.00111581 Iteration 7 RMS(Cart)= 0.00001764 RMS(Int)= 0.00113532 Iteration 8 RMS(Cart)= 0.00001039 RMS(Int)= 0.00114694 Iteration 9 RMS(Cart)= 0.00000612 RMS(Int)= 0.00115383 Iteration 10 RMS(Cart)= 0.00000361 RMS(Int)= 0.00115790 Iteration 11 RMS(Cart)= 0.00000213 RMS(Int)= 0.00116030 Iteration 12 RMS(Cart)= 0.00000125 RMS(Int)= 0.00116172 Iteration 13 RMS(Cart)= 0.00000074 RMS(Int)= 0.00116255 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.700633 -0.446958 1.796079 2 6 0 0.007100 -0.003175 1.091832 3 6 0 1.427090 0.003178 1.659451 4 1 0 1.454358 0.446958 2.657503 5 1 0 -0.340618 1.013071 0.889512 6 1 0 -0.050132 -0.562492 0.155286 7 1 0 1.818456 -1.013070 1.752569 8 1 0 2.114140 0.562491 1.020419 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092608 0.000000 3 C 2.179104 1.529250 0.000000 4 H 2.486990 2.179106 1.092608 0.000000 5 H 1.755893 1.092976 2.176576 2.582289 0.000000 6 H 1.768814 1.092351 2.182815 3.089267 1.762348 7 H 2.582283 2.176574 1.092977 1.755891 3.084107 8 H 3.089269 2.182819 1.092351 1.768814 2.499199 6 7 8 6 H 0.000000 7 H 2.499191 0.000000 8 H 2.588072 1.762347 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7242232 19.9622592 19.9290792 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1995424815 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000253 -0.001004 -0.000633 Rot= 1.000000 0.000084 -0.000000 -0.000210 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8581807291 A.U. after 6 cycles NFock= 6 Conv=0.27D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000281729 -0.001419813 -0.000630052 2 6 -0.000280600 0.002354688 0.000660041 3 6 -0.000251646 -0.002354693 0.000671541 4 1 0.000230330 0.001419854 -0.000650761 5 1 -0.000006545 0.000057274 -0.000180275 6 1 -0.000009276 -0.000092303 0.000144644 7 1 0.000129028 -0.000057274 -0.000126156 8 1 -0.000093020 0.000092266 0.000111017 ------------------------------------------------------------------- Cartesian Forces: Max 0.002354693 RMS 0.000847379 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001289448 RMS 0.000385833 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 618 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01399 0.05309 0.05365 0.05417 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16073 0.16737 Eigenvalues --- 0.28303 0.34634 0.34636 0.34636 0.34636 Eigenvalues --- 0.34641 0.355781000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.30284525D-06 EMin= 1.39921960D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00269933 RMS(Int)= 0.00000584 Iteration 2 RMS(Cart)= 0.00000572 RMS(Int)= 0.00000130 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000130 Iteration 1 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06473 -0.00001 0.00000 -0.00002 -0.00002 2.06471 R2 2.88986 0.00001 0.00000 0.00011 0.00011 2.88998 R3 2.06543 0.00009 0.00000 0.00003 0.00003 2.06545 R4 2.06424 -0.00008 0.00000 -0.00004 -0.00004 2.06420 R5 2.06473 -0.00001 0.00000 -0.00002 -0.00002 2.06471 R6 2.06543 0.00009 0.00000 0.00003 0.00003 2.06546 R7 2.06424 -0.00008 0.00000 -0.00004 -0.00004 2.06420 A1 1.94326 -0.00004 0.00000 0.00001 0.00001 1.94327 A2 1.86596 0.00045 0.00000 0.00248 0.00247 1.86843 A3 1.88674 -0.00043 0.00000 -0.00248 -0.00249 1.88425 A4 1.93934 0.00032 0.00000 0.00142 0.00142 1.94076 A5 1.94874 -0.00028 0.00000 -0.00133 -0.00133 1.94741 A6 1.87623 -0.00002 0.00000 -0.00004 -0.00004 1.87619 A7 1.94326 -0.00004 0.00000 0.00001 0.00001 1.94327 A8 1.93933 0.00032 0.00000 0.00142 0.00142 1.94076 A9 1.94875 -0.00028 0.00000 -0.00132 -0.00133 1.94742 A10 1.86596 0.00045 0.00000 0.00248 0.00247 1.86843 A11 1.88674 -0.00043 0.00000 -0.00248 -0.00249 1.88425 A12 1.87623 -0.00002 0.00000 -0.00004 -0.00004 1.87619 D1 -0.89885 -0.00129 0.00000 0.00000 0.00000 -0.89885 D2 1.17907 -0.00053 0.00000 0.00407 0.00407 1.18314 D3 -3.00954 -0.00052 0.00000 0.00409 0.00409 -3.00544 D4 1.17908 -0.00053 0.00000 0.00407 0.00407 1.18315 D5 -3.02619 0.00023 0.00000 0.00814 0.00814 -3.01805 D6 -0.93161 0.00024 0.00000 0.00816 0.00816 -0.92345 D7 -3.00953 -0.00052 0.00000 0.00409 0.00409 -3.00544 D8 -0.93161 0.00024 0.00000 0.00816 0.00816 -0.92345 D9 1.16297 0.00025 0.00000 0.00819 0.00819 1.17115 Item Value Threshold Converged? Maximum Force 0.000124 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.006394 0.001800 NO RMS Displacement 0.002699 0.001200 NO Predicted change in Energy=-2.645892D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.701373 -0.445540 1.796381 2 6 0 0.006860 -0.002244 1.092343 3 6 0 1.426912 0.002247 1.659986 4 1 0 1.454686 0.445540 2.658232 5 1 0 -0.339534 1.013687 0.886129 6 1 0 -0.050428 -0.564820 0.157780 7 1 0 1.820003 -1.013687 1.749371 8 1 0 2.112635 0.564819 1.022430 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092600 0.000000 3 C 2.179154 1.529310 0.000000 4 H 2.487047 2.179156 1.092600 0.000000 5 H 1.757507 1.092991 2.177659 2.585028 0.000000 6 H 1.767193 1.092328 2.181908 3.088439 1.762317 7 H 2.585022 2.177657 1.092992 1.757506 3.085293 8 H 3.088441 2.181912 1.092329 1.767193 2.496637 6 7 8 6 H 0.000000 7 H 2.496629 0.000000 8 H 2.588927 1.762316 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7263839 19.9566158 19.9317764 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1987849854 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000219 0.000869 0.000549 Rot= 1.000000 -0.000073 -0.000000 0.000181 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8581833778 A.U. after 5 cycles NFock= 5 Conv=0.63D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000216381 -0.001185676 -0.000529181 2 6 -0.000219537 0.001803420 0.000527912 3 6 -0.000204827 -0.001803423 0.000533706 4 1 0.000208152 0.001185730 -0.000532616 5 1 0.000000270 -0.000000101 -0.000000106 6 1 -0.000000033 -0.000000200 0.000000432 7 1 -0.000000108 0.000000098 -0.000000318 8 1 -0.000000299 0.000000151 0.000000172 ------------------------------------------------------------------- Cartesian Forces: Max 0.001803423 RMS 0.000665332 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001040111 RMS 0.000306671 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 618 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.65D-06 DEPred=-2.65D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.91D-02 DXNew= 5.0454D-01 5.7338D-02 Trust test= 1.00D+00 RLast= 1.91D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01397 0.05323 0.05364 0.05403 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16072 0.16737 Eigenvalues --- 0.28302 0.34634 0.34636 0.34636 0.34636 Eigenvalues --- 0.34640 0.355781000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.39734953D-02 Quartic linear search produced a step of 0.00082. Iteration 1 RMS(Cart)= 0.00000503 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06471 -0.00000 -0.00000 -0.00000 -0.00000 2.06471 R2 2.88998 0.00000 0.00000 0.00000 0.00000 2.88998 R3 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R4 2.06420 -0.00000 -0.00000 -0.00000 -0.00000 2.06420 R5 2.06471 -0.00000 -0.00000 -0.00000 -0.00000 2.06471 R6 2.06546 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R7 2.06420 -0.00000 -0.00000 -0.00000 -0.00000 2.06420 A1 1.94327 -0.00000 0.00000 -0.00001 -0.00001 1.94325 A2 1.86843 0.00035 0.00000 0.00000 0.00000 1.86844 A3 1.88425 -0.00034 -0.00000 0.00000 0.00000 1.88425 A4 1.94076 0.00019 0.00000 0.00000 0.00000 1.94076 A5 1.94741 -0.00019 -0.00000 0.00000 0.00000 1.94742 A6 1.87619 0.00000 -0.00000 0.00000 0.00000 1.87620 A7 1.94327 -0.00000 0.00000 -0.00001 -0.00001 1.94326 A8 1.94076 0.00019 0.00000 0.00000 0.00000 1.94076 A9 1.94742 -0.00019 -0.00000 0.00000 0.00000 1.94742 A10 1.86843 0.00035 0.00000 0.00000 0.00000 1.86843 A11 1.88425 -0.00034 -0.00000 0.00000 0.00000 1.88425 A12 1.87619 0.00000 -0.00000 0.00000 0.00000 1.87619 D1 -0.89885 -0.00104 0.00000 0.00000 0.00000 -0.89885 D2 1.18314 -0.00047 0.00000 -0.00000 0.00000 1.18314 D3 -3.00544 -0.00047 0.00000 0.00000 0.00001 -3.00544 D4 1.18315 -0.00047 0.00000 -0.00000 0.00000 1.18315 D5 -3.01805 0.00010 0.00001 -0.00001 -0.00000 -3.01805 D6 -0.92345 0.00010 0.00001 -0.00000 0.00001 -0.92344 D7 -3.00544 -0.00047 0.00000 0.00000 0.00001 -3.00543 D8 -0.92345 0.00010 0.00001 -0.00000 0.00001 -0.92344 D9 1.17115 0.00010 0.00001 0.00000 0.00001 1.17117 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000016 0.001800 YES RMS Displacement 0.000005 0.001200 YES Predicted change in Energy=-3.233934D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0926 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5293 -DE/DX = 0.0 ! ! R3 R(2,5) 1.093 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0923 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0926 -DE/DX = 0.0 ! ! R6 R(3,7) 1.093 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0923 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.3409 -DE/DX = 0.0 ! ! A2 A(1,2,5) 107.0533 -DE/DX = 0.0004 ! ! A3 A(1,2,6) 107.9598 -DE/DX = -0.0003 ! ! A4 A(3,2,5) 111.1973 -DE/DX = 0.0002 ! ! A5 A(3,2,6) 111.5787 -DE/DX = -0.0002 ! ! A6 A(5,2,6) 107.498 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.341 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.1971 -DE/DX = 0.0002 ! ! A9 A(2,3,8) 111.5789 -DE/DX = -0.0002 ! ! A10 A(4,3,7) 107.0532 -DE/DX = 0.0004 ! ! A11 A(4,3,8) 107.9598 -DE/DX = -0.0003 ! ! A12 A(7,3,8) 107.4978 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -51.5002 -DE/DX = -0.001 ! ! D2 D(1,2,3,7) 67.7891 -DE/DX = -0.0005 ! ! D3 D(1,2,3,8) -172.1991 -DE/DX = -0.0005 ! ! D4 D(5,2,3,4) 67.7893 -DE/DX = -0.0005 ! ! D5 D(5,2,3,7) -172.9214 -DE/DX = 0.0001 ! ! D6 D(5,2,3,8) -52.9096 -DE/DX = 0.0001 ! ! D7 D(6,2,3,4) -172.1988 -DE/DX = -0.0005 ! ! D8 D(6,2,3,7) -52.9095 -DE/DX = 0.0001 ! ! D9 D(6,2,3,8) 67.1022 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00071603 RMS(Int)= 0.00126633 Iteration 2 RMS(Cart)= 0.00000148 RMS(Int)= 0.00126633 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126633 Iteration 1 RMS(Cart)= 0.00042160 RMS(Int)= 0.00074590 Iteration 2 RMS(Cart)= 0.00024834 RMS(Int)= 0.00083127 Iteration 3 RMS(Cart)= 0.00014630 RMS(Int)= 0.00094681 Iteration 4 RMS(Cart)= 0.00008619 RMS(Int)= 0.00103017 Iteration 5 RMS(Cart)= 0.00005078 RMS(Int)= 0.00108330 Iteration 6 RMS(Cart)= 0.00002991 RMS(Int)= 0.00111578 Iteration 7 RMS(Cart)= 0.00001762 RMS(Int)= 0.00113529 Iteration 8 RMS(Cart)= 0.00001038 RMS(Int)= 0.00114690 Iteration 9 RMS(Cart)= 0.00000612 RMS(Int)= 0.00115379 Iteration 10 RMS(Cart)= 0.00000360 RMS(Int)= 0.00115786 Iteration 11 RMS(Cart)= 0.00000212 RMS(Int)= 0.00116026 Iteration 12 RMS(Cart)= 0.00000125 RMS(Int)= 0.00116168 Iteration 13 RMS(Cart)= 0.00000074 RMS(Int)= 0.00116251 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.701286 -0.443173 1.797788 2 6 0 0.007101 -0.003323 1.091746 3 6 0 1.427148 0.003325 1.659388 4 1 0 1.453653 0.443173 2.659191 5 1 0 -0.339284 1.012693 0.885932 6 1 0 -0.051029 -0.565768 0.157157 7 1 0 1.819957 -1.012692 1.749056 8 1 0 2.113500 0.565767 1.022393 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092600 0.000000 3 C 2.179162 1.529312 0.000000 4 H 2.484228 2.179164 1.092600 0.000000 5 H 1.755583 1.092991 2.176543 2.585232 0.000000 6 H 1.769049 1.092328 2.183019 3.089046 1.762312 7 H 2.585226 2.176541 1.092991 1.755582 3.083746 8 H 3.089048 2.183023 1.092329 1.769049 2.496900 6 7 8 6 H 0.000000 7 H 2.496893 0.000000 8 H 2.591176 1.762311 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7273734 19.9613126 19.9269527 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1988092073 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000251 -0.001006 -0.000627 Rot= 1.000000 0.000084 0.000000 -0.000210 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8581580273 A.U. after 6 cycles NFock= 6 Conv=0.26D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000291458 -0.001489096 -0.000653698 2 6 -0.000291250 0.002460111 0.000683306 3 6 -0.000259967 -0.002460115 0.000695736 4 1 0.000239583 0.001489145 -0.000674600 5 1 -0.000006491 0.000056653 -0.000180576 6 1 -0.000009379 -0.000091787 0.000144938 7 1 0.000129191 -0.000056654 -0.000126402 8 1 -0.000093146 0.000091742 0.000111295 ------------------------------------------------------------------- Cartesian Forces: Max 0.002460115 RMS 0.000885017 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001347573 RMS 0.000402726 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 619 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01398 0.05307 0.05364 0.05419 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16071 0.16737 Eigenvalues --- 0.28302 0.34634 0.34636 0.34636 0.34636 Eigenvalues --- 0.34640 0.355781000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.31210445D-06 EMin= 1.39760040D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00270276 RMS(Int)= 0.00000585 Iteration 2 RMS(Cart)= 0.00000573 RMS(Int)= 0.00000130 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000130 Iteration 1 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06471 -0.00001 0.00000 -0.00002 -0.00002 2.06470 R2 2.88998 0.00001 0.00000 0.00012 0.00012 2.89010 R3 2.06545 0.00009 0.00000 0.00003 0.00003 2.06548 R4 2.06420 -0.00008 0.00000 -0.00004 -0.00004 2.06416 R5 2.06472 -0.00001 0.00000 -0.00002 -0.00002 2.06470 R6 2.06545 0.00009 0.00000 0.00003 0.00003 2.06548 R7 2.06420 -0.00008 0.00000 -0.00004 -0.00004 2.06416 A1 1.94327 -0.00004 0.00000 0.00001 0.00001 1.94328 A2 1.86547 0.00047 0.00000 0.00248 0.00248 1.86795 A3 1.88714 -0.00045 0.00000 -0.00249 -0.00249 1.88465 A4 1.93920 0.00033 0.00000 0.00143 0.00143 1.94062 A5 1.94897 -0.00029 0.00000 -0.00133 -0.00133 1.94765 A6 1.87619 -0.00002 0.00000 -0.00004 -0.00004 1.87615 A7 1.94328 -0.00004 0.00000 0.00001 0.00001 1.94328 A8 1.93919 0.00033 0.00000 0.00143 0.00143 1.94062 A9 1.94898 -0.00029 0.00000 -0.00133 -0.00133 1.94765 A10 1.86547 0.00047 0.00000 0.00248 0.00248 1.86795 A11 1.88714 -0.00045 0.00000 -0.00249 -0.00249 1.88465 A12 1.87618 -0.00002 0.00000 -0.00004 -0.00004 1.87614 D1 -0.89012 -0.00135 0.00000 0.00000 0.00000 -0.89012 D2 1.18711 -0.00056 0.00000 0.00407 0.00408 1.19118 D3 -3.00150 -0.00055 0.00000 0.00410 0.00410 -2.99740 D4 1.18711 -0.00056 0.00000 0.00407 0.00408 1.19119 D5 -3.01885 0.00023 0.00000 0.00815 0.00815 -3.01070 D6 -0.92427 0.00025 0.00000 0.00817 0.00817 -0.91609 D7 -3.00149 -0.00055 0.00000 0.00410 0.00410 -2.99739 D8 -0.92426 0.00024 0.00000 0.00817 0.00817 -0.91609 D9 1.17032 0.00026 0.00000 0.00820 0.00820 1.17852 Item Value Threshold Converged? Maximum Force 0.000124 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.006406 0.001800 NO RMS Displacement 0.002703 0.001200 NO Predicted change in Energy=-2.650211D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.702026 -0.441750 1.798085 2 6 0 0.006860 -0.002389 1.092253 3 6 0 1.426973 0.002391 1.659921 4 1 0 1.453985 0.441750 2.659917 5 1 0 -0.338199 1.013296 0.882542 6 1 0 -0.051336 -0.568089 0.159661 7 1 0 1.821508 -1.013295 1.745852 8 1 0 2.111996 0.568088 1.024419 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092592 0.000000 3 C 2.179218 1.529376 0.000000 4 H 2.484293 2.179220 1.092592 0.000000 5 H 1.757199 1.093006 2.177632 2.587982 0.000000 6 H 1.767425 1.092306 2.182115 3.088211 1.762279 7 H 2.587976 2.177630 1.093006 1.757198 3.084917 8 H 3.088212 2.182119 1.092306 1.767426 2.494353 6 7 8 6 H 0.000000 7 H 2.494345 0.000000 8 H 2.592048 1.762278 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7296747 19.9555973 19.9295420 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1980058154 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000218 0.000872 0.000546 Rot= 1.000000 -0.000073 -0.000000 0.000182 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8581606805 A.U. after 5 cycles NFock= 5 Conv=0.63D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000226572 -0.001254056 -0.000553354 2 6 -0.000229963 0.001907406 0.000551977 3 6 -0.000213862 -0.001907410 0.000558327 4 1 0.000217434 0.001254118 -0.000557157 5 1 0.000000287 -0.000000090 -0.000000097 6 1 -0.000000020 -0.000000228 0.000000449 7 1 -0.000000131 0.000000087 -0.000000315 8 1 -0.000000318 0.000000173 0.000000171 ------------------------------------------------------------------- Cartesian Forces: Max 0.001907410 RMS 0.000702737 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001097806 RMS 0.000323679 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 619 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.65D-06 DEPred=-2.65D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.91D-02 DXNew= 5.0454D-01 5.7426D-02 Trust test= 1.00D+00 RLast= 1.91D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01396 0.05321 0.05364 0.05405 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16071 0.16737 Eigenvalues --- 0.28302 0.34634 0.34636 0.34636 0.34636 Eigenvalues --- 0.34640 0.355791000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.39563916D-02 Quartic linear search produced a step of 0.00083. Iteration 1 RMS(Cart)= 0.00000533 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06470 -0.00000 -0.00000 -0.00000 -0.00000 2.06470 R2 2.89010 0.00000 0.00000 0.00000 0.00000 2.89011 R3 2.06548 -0.00000 0.00000 -0.00000 -0.00000 2.06548 R4 2.06416 -0.00000 -0.00000 -0.00000 -0.00000 2.06416 R5 2.06470 -0.00000 -0.00000 -0.00000 -0.00000 2.06470 R6 2.06548 -0.00000 0.00000 -0.00000 -0.00000 2.06548 R7 2.06416 -0.00000 -0.00000 -0.00000 -0.00000 2.06416 A1 1.94328 -0.00000 0.00000 -0.00001 -0.00001 1.94327 A2 1.86795 0.00037 0.00000 0.00000 0.00000 1.86795 A3 1.88465 -0.00036 -0.00000 0.00000 0.00000 1.88465 A4 1.94062 0.00020 0.00000 0.00000 0.00000 1.94063 A5 1.94765 -0.00020 -0.00000 0.00000 0.00000 1.94765 A6 1.87615 0.00000 -0.00000 0.00000 0.00000 1.87615 A7 1.94328 -0.00000 0.00000 -0.00001 -0.00001 1.94327 A8 1.94062 0.00020 0.00000 0.00000 0.00000 1.94062 A9 1.94765 -0.00020 -0.00000 0.00000 0.00000 1.94765 A10 1.86795 0.00037 0.00000 0.00000 0.00000 1.86795 A11 1.88465 -0.00036 -0.00000 0.00000 0.00000 1.88465 A12 1.87614 0.00000 -0.00000 0.00000 0.00000 1.87615 D1 -0.89012 -0.00110 0.00000 0.00000 0.00000 -0.89012 D2 1.19118 -0.00050 0.00000 -0.00000 0.00000 1.19118 D3 -2.99740 -0.00050 0.00000 0.00000 0.00001 -2.99739 D4 1.19119 -0.00050 0.00000 -0.00000 0.00000 1.19119 D5 -3.01070 0.00010 0.00001 -0.00001 -0.00000 -3.01070 D6 -0.91609 0.00010 0.00001 -0.00000 0.00001 -0.91609 D7 -2.99739 -0.00050 0.00000 0.00000 0.00001 -2.99739 D8 -0.91609 0.00010 0.00001 -0.00000 0.00001 -0.91608 D9 1.17852 0.00011 0.00001 0.00001 0.00001 1.17853 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000017 0.001800 YES RMS Displacement 0.000005 0.001200 YES Predicted change in Energy=-3.414628D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0926 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5294 -DE/DX = 0.0 ! ! R3 R(2,5) 1.093 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0923 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0926 -DE/DX = 0.0 ! ! R6 R(3,7) 1.093 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0923 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.3418 -DE/DX = 0.0 ! ! A2 A(1,2,5) 107.0257 -DE/DX = 0.0004 ! ! A3 A(1,2,6) 107.9827 -DE/DX = -0.0004 ! ! A4 A(3,2,5) 111.1896 -DE/DX = 0.0002 ! ! A5 A(3,2,6) 111.592 -DE/DX = -0.0002 ! ! A6 A(5,2,6) 107.4953 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.3419 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.1894 -DE/DX = 0.0002 ! ! A9 A(2,3,8) 111.5923 -DE/DX = -0.0002 ! ! A10 A(4,3,7) 107.0256 -DE/DX = 0.0004 ! ! A11 A(4,3,8) 107.9827 -DE/DX = -0.0004 ! ! A12 A(7,3,8) 107.4951 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -51.0002 -DE/DX = -0.0011 ! ! D2 D(1,2,3,7) 68.2497 -DE/DX = -0.0005 ! ! D3 D(1,2,3,8) -171.7382 -DE/DX = -0.0005 ! ! D4 D(5,2,3,4) 68.2499 -DE/DX = -0.0005 ! ! D5 D(5,2,3,7) -172.5002 -DE/DX = 0.0001 ! ! D6 D(5,2,3,8) -52.4881 -DE/DX = 0.0001 ! ! D7 D(6,2,3,4) -171.7379 -DE/DX = -0.0005 ! ! D8 D(6,2,3,7) -52.488 -DE/DX = 0.0001 ! ! D9 D(6,2,3,8) 67.524 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00071538 RMS(Int)= 0.00126632 Iteration 2 RMS(Cart)= 0.00000148 RMS(Int)= 0.00126632 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126632 Iteration 1 RMS(Cart)= 0.00042121 RMS(Int)= 0.00074588 Iteration 2 RMS(Cart)= 0.00024811 RMS(Int)= 0.00083125 Iteration 3 RMS(Cart)= 0.00014616 RMS(Int)= 0.00094678 Iteration 4 RMS(Cart)= 0.00008610 RMS(Int)= 0.00103014 Iteration 5 RMS(Cart)= 0.00005073 RMS(Int)= 0.00108326 Iteration 6 RMS(Cart)= 0.00002988 RMS(Int)= 0.00111574 Iteration 7 RMS(Cart)= 0.00001761 RMS(Int)= 0.00113525 Iteration 8 RMS(Cart)= 0.00001037 RMS(Int)= 0.00114686 Iteration 9 RMS(Cart)= 0.00000611 RMS(Int)= 0.00115374 Iteration 10 RMS(Cart)= 0.00000360 RMS(Int)= 0.00115781 Iteration 11 RMS(Cart)= 0.00000212 RMS(Int)= 0.00116022 Iteration 12 RMS(Cart)= 0.00000125 RMS(Int)= 0.00116163 Iteration 13 RMS(Cart)= 0.00000074 RMS(Int)= 0.00116247 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.701939 -0.439378 1.799479 2 6 0 0.007100 -0.003470 1.091662 3 6 0 1.427207 0.003472 1.659328 4 1 0 1.452961 0.439378 2.660867 5 1 0 -0.337952 1.012300 0.882347 6 1 0 -0.051932 -0.569040 0.159044 7 1 0 1.821463 -1.012299 1.745541 8 1 0 2.112854 0.569039 1.024383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092592 0.000000 3 C 2.179225 1.529378 0.000000 4 H 2.481491 2.179227 1.092592 0.000000 5 H 1.755274 1.093005 2.176515 2.588192 0.000000 6 H 1.769279 1.092305 2.183226 3.088807 1.762274 7 H 2.588186 2.176513 1.093006 1.755272 3.083371 8 H 3.088809 2.183230 1.092306 1.769280 2.494615 6 7 8 6 H 0.000000 7 H 2.494607 0.000000 8 H 2.594289 1.762273 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7307018 19.9602599 19.9247531 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1980328892 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000249 -0.001009 -0.000622 Rot= 1.000000 0.000084 0.000000 -0.000211 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8581341069 A.U. after 6 cycles NFock= 6 Conv=0.26D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000300874 -0.001557983 -0.000676504 2 6 -0.000301597 0.002564939 0.000705728 3 6 -0.000267926 -0.002564943 0.000719110 4 1 0.000248483 0.001558040 -0.000697613 5 1 -0.000006433 0.000056029 -0.000180876 6 1 -0.000009480 -0.000091272 0.000145232 7 1 0.000129352 -0.000056031 -0.000126651 8 1 -0.000093272 0.000091221 0.000111573 ------------------------------------------------------------------- Cartesian Forces: Max 0.002564943 RMS 0.000922360 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001405137 RMS 0.000419473 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 620 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01396 0.05304 0.05364 0.05421 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16070 0.16737 Eigenvalues --- 0.28302 0.34634 0.34636 0.34636 0.34636 Eigenvalues --- 0.34640 0.355791000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.32192841D-06 EMin= 1.39588625D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00270643 RMS(Int)= 0.00000587 Iteration 2 RMS(Cart)= 0.00000575 RMS(Int)= 0.00000131 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000131 Iteration 1 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06470 -0.00001 0.00000 -0.00002 -0.00002 2.06468 R2 2.89011 0.00001 0.00000 0.00013 0.00013 2.89023 R3 2.06548 0.00009 0.00000 0.00003 0.00003 2.06551 R4 2.06416 -0.00008 0.00000 -0.00004 -0.00004 2.06412 R5 2.06470 -0.00001 0.00000 -0.00002 -0.00002 2.06468 R6 2.06548 0.00009 0.00000 0.00003 0.00003 2.06551 R7 2.06416 -0.00008 0.00000 -0.00004 -0.00004 2.06412 A1 1.94329 -0.00004 0.00000 0.00001 0.00001 1.94330 A2 1.86499 0.00049 0.00000 0.00248 0.00248 1.86747 A3 1.88754 -0.00047 0.00000 -0.00249 -0.00250 1.88505 A4 1.93906 0.00034 0.00000 0.00143 0.00143 1.94049 A5 1.94921 -0.00030 0.00000 -0.00133 -0.00133 1.94788 A6 1.87614 -0.00002 0.00000 -0.00004 -0.00004 1.87610 A7 1.94329 -0.00004 0.00000 0.00001 0.00001 1.94330 A8 1.93906 0.00034 0.00000 0.00143 0.00143 1.94049 A9 1.94921 -0.00030 0.00000 -0.00133 -0.00133 1.94789 A10 1.86499 0.00049 0.00000 0.00248 0.00248 1.86747 A11 1.88754 -0.00047 0.00000 -0.00249 -0.00250 1.88505 A12 1.87614 -0.00002 0.00000 -0.00004 -0.00004 1.87609 D1 -0.88140 -0.00141 0.00000 0.00000 0.00000 -0.88139 D2 1.19515 -0.00058 0.00000 0.00408 0.00408 1.19923 D3 -2.99345 -0.00057 0.00000 0.00411 0.00411 -2.98935 D4 1.19515 -0.00058 0.00000 0.00408 0.00408 1.19923 D5 -3.01149 0.00024 0.00000 0.00816 0.00816 -3.00333 D6 -0.91691 0.00025 0.00000 0.00819 0.00819 -0.90872 D7 -2.99345 -0.00057 0.00000 0.00411 0.00411 -2.98934 D8 -0.91691 0.00025 0.00000 0.00819 0.00819 -0.90872 D9 1.17768 0.00026 0.00000 0.00821 0.00821 1.18589 Item Value Threshold Converged? Maximum Force 0.000124 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.006419 0.001800 NO RMS Displacement 0.002706 0.001200 NO Predicted change in Energy=-2.654814D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.702680 -0.437950 1.799772 2 6 0 0.006858 -0.002533 1.092166 3 6 0 1.427035 0.002535 1.659859 4 1 0 1.453296 0.437950 2.661589 5 1 0 -0.336866 1.012891 0.878950 6 1 0 -0.052252 -0.571354 0.161559 7 1 0 1.823018 -1.012890 1.742331 8 1 0 2.111352 0.571353 1.026425 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092583 0.000000 3 C 2.179286 1.529445 0.000000 4 H 2.481565 2.179288 1.092584 0.000000 5 H 1.756892 1.093020 2.177609 2.590954 0.000000 6 H 1.767653 1.092283 2.182325 3.087964 1.762240 7 H 2.590947 2.177607 1.093020 1.756891 3.084528 8 H 3.087966 2.182329 1.092283 1.767653 2.492083 6 7 8 6 H 0.000000 7 H 2.492074 0.000000 8 H 2.595179 1.762238 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7331429 19.9544734 19.9272352 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1971839064 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000217 0.000875 0.000543 Rot= 1.000000 -0.000073 -0.000000 0.000183 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8581367647 A.U. after 5 cycles NFock= 5 Conv=0.64D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000236449 -0.001322012 -0.000576679 2 6 -0.000240085 0.002010746 0.000575190 3 6 -0.000222530 -0.002010751 0.000582120 4 1 0.000226358 0.001322080 -0.000580865 5 1 0.000000305 -0.000000079 -0.000000087 6 1 -0.000000007 -0.000000256 0.000000465 7 1 -0.000000153 0.000000076 -0.000000314 8 1 -0.000000337 0.000000196 0.000000170 ------------------------------------------------------------------- Cartesian Forces: Max 0.002010751 RMS 0.000739814 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001154913 RMS 0.000340511 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 620 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.66D-06 DEPred=-2.65D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.92D-02 DXNew= 5.0454D-01 5.7519D-02 Trust test= 1.00D+00 RLast= 1.92D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01394 0.05318 0.05363 0.05406 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16069 0.16737 Eigenvalues --- 0.28301 0.34634 0.34636 0.34636 0.34636 Eigenvalues --- 0.34640 0.355801000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.39383398D-02 Quartic linear search produced a step of 0.00084. Iteration 1 RMS(Cart)= 0.00000563 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06468 -0.00000 -0.00000 -0.00000 -0.00000 2.06468 R2 2.89023 0.00000 0.00000 0.00000 0.00000 2.89024 R3 2.06551 -0.00000 0.00000 -0.00000 -0.00000 2.06551 R4 2.06412 -0.00000 -0.00000 -0.00000 -0.00000 2.06411 R5 2.06468 -0.00000 -0.00000 -0.00000 -0.00000 2.06468 R6 2.06551 -0.00000 0.00000 -0.00000 -0.00000 2.06551 R7 2.06412 -0.00000 -0.00000 -0.00000 -0.00000 2.06412 A1 1.94330 -0.00000 0.00000 -0.00001 -0.00001 1.94329 A2 1.86747 0.00039 0.00000 0.00000 0.00000 1.86748 A3 1.88505 -0.00038 -0.00000 0.00000 0.00000 1.88505 A4 1.94049 0.00021 0.00000 0.00000 0.00000 1.94049 A5 1.94788 -0.00021 -0.00000 0.00000 0.00000 1.94788 A6 1.87610 0.00000 -0.00000 0.00000 0.00000 1.87610 A7 1.94330 -0.00000 0.00000 -0.00001 -0.00001 1.94329 A8 1.94049 0.00021 0.00000 0.00000 0.00000 1.94049 A9 1.94789 -0.00021 -0.00000 0.00000 0.00000 1.94789 A10 1.86747 0.00039 0.00000 0.00000 0.00000 1.86747 A11 1.88505 -0.00038 -0.00000 0.00000 0.00000 1.88505 A12 1.87609 0.00000 -0.00000 0.00000 0.00000 1.87610 D1 -0.88139 -0.00115 0.00000 0.00000 0.00000 -0.88139 D2 1.19923 -0.00052 0.00000 -0.00000 -0.00000 1.19923 D3 -2.98935 -0.00052 0.00000 0.00000 0.00001 -2.98934 D4 1.19923 -0.00052 0.00000 -0.00000 -0.00000 1.19923 D5 -3.00333 0.00011 0.00001 -0.00001 -0.00000 -3.00333 D6 -0.90872 0.00011 0.00001 -0.00000 0.00001 -0.90872 D7 -2.98934 -0.00052 0.00000 0.00000 0.00001 -2.98933 D8 -0.90872 0.00011 0.00001 -0.00000 0.00001 -0.90871 D9 1.18589 0.00011 0.00001 0.00001 0.00001 1.18590 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000018 0.001800 YES RMS Displacement 0.000006 0.001200 YES Predicted change in Energy=-3.593495D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0926 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5294 -DE/DX = 0.0 ! ! R3 R(2,5) 1.093 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0923 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0926 -DE/DX = 0.0 ! ! R6 R(3,7) 1.093 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0923 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.3428 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.9982 -DE/DX = 0.0004 ! ! A3 A(1,2,6) 108.0052 -DE/DX = -0.0004 ! ! A4 A(3,2,5) 111.182 -DE/DX = 0.0002 ! ! A5 A(3,2,6) 111.6053 -DE/DX = -0.0002 ! ! A6 A(5,2,6) 107.4924 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.343 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.1819 -DE/DX = 0.0002 ! ! A9 A(2,3,8) 111.6057 -DE/DX = -0.0002 ! ! A10 A(4,3,7) 106.9981 -DE/DX = 0.0004 ! ! A11 A(4,3,8) 108.0052 -DE/DX = -0.0004 ! ! A12 A(7,3,8) 107.4922 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -50.5002 -DE/DX = -0.0012 ! ! D2 D(1,2,3,7) 68.7107 -DE/DX = -0.0005 ! ! D3 D(1,2,3,8) -171.277 -DE/DX = -0.0005 ! ! D4 D(5,2,3,4) 68.7109 -DE/DX = -0.0005 ! ! D5 D(5,2,3,7) -172.0782 -DE/DX = 0.0001 ! ! D6 D(5,2,3,8) -52.0659 -DE/DX = 0.0001 ! ! D7 D(6,2,3,4) -171.2767 -DE/DX = -0.0005 ! ! D8 D(6,2,3,7) -52.0658 -DE/DX = 0.0001 ! ! D9 D(6,2,3,8) 67.9465 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00071474 RMS(Int)= 0.00126631 Iteration 2 RMS(Cart)= 0.00000148 RMS(Int)= 0.00126631 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126631 Iteration 1 RMS(Cart)= 0.00042082 RMS(Int)= 0.00074586 Iteration 2 RMS(Cart)= 0.00024788 RMS(Int)= 0.00083123 Iteration 3 RMS(Cart)= 0.00014602 RMS(Int)= 0.00094675 Iteration 4 RMS(Cart)= 0.00008602 RMS(Int)= 0.00103010 Iteration 5 RMS(Cart)= 0.00005068 RMS(Int)= 0.00108322 Iteration 6 RMS(Cart)= 0.00002985 RMS(Int)= 0.00111570 Iteration 7 RMS(Cart)= 0.00001759 RMS(Int)= 0.00113520 Iteration 8 RMS(Cart)= 0.00001036 RMS(Int)= 0.00114682 Iteration 9 RMS(Cart)= 0.00000610 RMS(Int)= 0.00115370 Iteration 10 RMS(Cart)= 0.00000360 RMS(Int)= 0.00115777 Iteration 11 RMS(Cart)= 0.00000212 RMS(Int)= 0.00116017 Iteration 12 RMS(Cart)= 0.00000125 RMS(Int)= 0.00116158 Iteration 13 RMS(Cart)= 0.00000074 RMS(Int)= 0.00116242 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.702593 -0.435573 1.801153 2 6 0 0.007096 -0.003616 1.091580 3 6 0 1.427267 0.003618 1.659271 4 1 0 1.452281 0.435573 2.662530 5 1 0 -0.336622 1.011892 0.878758 6 1 0 -0.052843 -0.572307 0.160947 7 1 0 1.822974 -1.011891 1.742024 8 1 0 2.112202 0.572306 1.026389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092584 0.000000 3 C 2.179294 1.529448 0.000000 4 H 2.478780 2.179296 1.092584 0.000000 5 H 1.754965 1.093019 2.176493 2.591170 0.000000 6 H 1.769505 1.092283 2.183435 3.088550 1.762235 7 H 2.591164 2.176491 1.093019 1.754963 3.082983 8 H 3.088552 2.183440 1.092283 1.769505 2.492343 6 7 8 6 H 0.000000 7 H 2.492334 0.000000 8 H 2.597413 1.762233 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7342072 19.9591013 19.9224817 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1972138076 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000247 -0.001011 -0.000616 Rot= 1.000000 0.000084 0.000000 -0.000211 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8581089807 A.U. after 6 cycles NFock= 6 Conv=0.26D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000309974 -0.001626432 -0.000698460 2 6 -0.000311636 0.002669106 0.000727298 3 6 -0.000275521 -0.002669109 0.000741654 4 1 0.000257026 0.001626495 -0.000719790 5 1 -0.000006371 0.000055401 -0.000181174 6 1 -0.000009580 -0.000090758 0.000145525 7 1 0.000129509 -0.000055403 -0.000126904 8 1 -0.000093400 0.000090701 0.000111851 ------------------------------------------------------------------- Cartesian Forces: Max 0.002669109 RMS 0.000959384 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001462107 RMS 0.000436064 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 621 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01394 0.05301 0.05363 0.05423 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16069 0.16737 Eigenvalues --- 0.28301 0.34634 0.34636 0.34636 0.34636 Eigenvalues --- 0.34640 0.355801000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.33231865D-06 EMin= 1.39407727D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00271034 RMS(Int)= 0.00000589 Iteration 2 RMS(Cart)= 0.00000577 RMS(Int)= 0.00000131 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000131 Iteration 1 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06468 -0.00001 0.00000 -0.00002 -0.00002 2.06467 R2 2.89024 0.00001 0.00000 0.00013 0.00013 2.89037 R3 2.06551 0.00009 0.00000 0.00003 0.00003 2.06553 R4 2.06412 -0.00008 0.00000 -0.00004 -0.00004 2.06407 R5 2.06468 -0.00001 0.00000 -0.00002 -0.00002 2.06467 R6 2.06551 0.00009 0.00000 0.00003 0.00003 2.06553 R7 2.06412 -0.00008 0.00000 -0.00004 -0.00004 2.06407 A1 1.94331 -0.00004 0.00000 0.00002 0.00001 1.94332 A2 1.86451 0.00051 0.00000 0.00249 0.00248 1.86699 A3 1.88793 -0.00049 0.00000 -0.00250 -0.00250 1.88543 A4 1.93893 0.00035 0.00000 0.00143 0.00143 1.94036 A5 1.94944 -0.00031 0.00000 -0.00133 -0.00133 1.94811 A6 1.87609 -0.00002 0.00000 -0.00005 -0.00005 1.87604 A7 1.94331 -0.00004 0.00000 0.00002 0.00001 1.94332 A8 1.93893 0.00035 0.00000 0.00143 0.00143 1.94036 A9 1.94944 -0.00031 0.00000 -0.00133 -0.00133 1.94812 A10 1.86451 0.00051 0.00000 0.00249 0.00248 1.86699 A11 1.88793 -0.00049 0.00000 -0.00250 -0.00250 1.88543 A12 1.87609 -0.00002 0.00000 -0.00005 -0.00005 1.87604 D1 -0.87267 -0.00146 0.00000 0.00000 0.00000 -0.87267 D2 1.20319 -0.00061 0.00000 0.00409 0.00409 1.20728 D3 -2.98540 -0.00060 0.00000 0.00411 0.00411 -2.98129 D4 1.20320 -0.00061 0.00000 0.00409 0.00409 1.20729 D5 -3.00413 0.00024 0.00000 0.00818 0.00818 -2.99595 D6 -0.90954 0.00026 0.00000 0.00820 0.00820 -0.90134 D7 -2.98540 -0.00060 0.00000 0.00411 0.00411 -2.98128 D8 -0.90954 0.00026 0.00000 0.00820 0.00820 -0.90134 D9 1.18505 0.00027 0.00000 0.00823 0.00823 1.19328 Item Value Threshold Converged? Maximum Force 0.000124 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.006433 0.001800 NO RMS Displacement 0.002710 0.001200 NO Predicted change in Energy=-2.659703D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.703335 -0.434140 1.801441 2 6 0 0.006853 -0.002676 1.092080 3 6 0 1.427097 0.002678 1.659800 4 1 0 1.452620 0.434139 2.663250 5 1 0 -0.335535 1.012470 0.875354 6 1 0 -0.053174 -0.574615 0.163472 7 1 0 1.824533 -1.012469 1.738808 8 1 0 2.110702 0.574614 1.028447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092575 0.000000 3 C 2.179360 1.529519 0.000000 4 H 2.478863 2.179362 1.092575 0.000000 5 H 1.756586 1.093033 2.177592 2.593942 0.000000 6 H 1.767875 1.092260 2.182537 3.087700 1.762198 7 H 2.593936 2.177590 1.093033 1.756584 3.084125 8 H 3.087702 2.182542 1.092260 1.767876 2.489825 6 7 8 6 H 0.000000 7 H 2.489816 0.000000 8 H 2.598320 1.762197 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7367869 19.9532442 19.9248571 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1963195632 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000216 0.000877 0.000541 Rot= 1.000000 -0.000073 -0.000000 0.000183 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8581116436 A.U. after 5 cycles NFock= 5 Conv=0.65D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000246007 -0.001389498 -0.000599146 2 6 -0.000249897 0.002113375 0.000597540 3 6 -0.000230828 -0.002113380 0.000605075 4 1 0.000234922 0.001389571 -0.000603731 5 1 0.000000322 -0.000000068 -0.000000077 6 1 0.000000006 -0.000000283 0.000000481 7 1 -0.000000175 0.000000064 -0.000000314 8 1 -0.000000357 0.000000219 0.000000170 ------------------------------------------------------------------- Cartesian Forces: Max 0.002113380 RMS 0.000776542 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001211399 RMS 0.000357161 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 621 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.66D-06 DEPred=-2.66D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.92D-02 DXNew= 5.0454D-01 5.7617D-02 Trust test= 1.00D+00 RLast= 1.92D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01392 0.05315 0.05363 0.05408 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16068 0.16737 Eigenvalues --- 0.28301 0.34634 0.34636 0.34636 0.34636 Eigenvalues --- 0.34640 0.355811000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.39193418D-02 Quartic linear search produced a step of 0.00086. Iteration 1 RMS(Cart)= 0.00000593 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06467 -0.00000 -0.00000 -0.00000 -0.00000 2.06467 R2 2.89037 0.00000 0.00000 0.00000 0.00000 2.89038 R3 2.06553 -0.00000 0.00000 -0.00000 -0.00000 2.06553 R4 2.06407 -0.00000 -0.00000 -0.00000 -0.00000 2.06407 R5 2.06467 -0.00000 -0.00000 -0.00000 -0.00000 2.06467 R6 2.06553 -0.00000 0.00000 -0.00000 -0.00000 2.06553 R7 2.06407 -0.00000 -0.00000 -0.00000 -0.00000 2.06407 A1 1.94332 -0.00000 0.00000 -0.00001 -0.00001 1.94331 A2 1.86699 0.00041 0.00000 0.00000 0.00000 1.86700 A3 1.88543 -0.00040 -0.00000 0.00000 0.00000 1.88544 A4 1.94036 0.00022 0.00000 0.00000 0.00000 1.94037 A5 1.94811 -0.00022 -0.00000 0.00000 0.00000 1.94811 A6 1.87604 0.00000 -0.00000 0.00000 0.00000 1.87605 A7 1.94332 -0.00000 0.00000 -0.00001 -0.00001 1.94331 A8 1.94036 0.00022 0.00000 0.00000 0.00000 1.94036 A9 1.94812 -0.00022 -0.00000 0.00000 0.00000 1.94812 A10 1.86699 0.00041 0.00000 0.00000 0.00000 1.86700 A11 1.88543 -0.00040 -0.00000 0.00000 0.00000 1.88543 A12 1.87604 0.00000 -0.00000 0.00000 0.00000 1.87605 D1 -0.87267 -0.00121 0.00000 0.00000 0.00000 -0.87267 D2 1.20728 -0.00055 0.00000 -0.00000 -0.00000 1.20728 D3 -2.98129 -0.00055 0.00000 0.00000 0.00001 -2.98128 D4 1.20729 -0.00055 0.00000 -0.00000 -0.00000 1.20729 D5 -2.99595 0.00011 0.00001 -0.00001 -0.00000 -2.99595 D6 -0.90134 0.00011 0.00001 -0.00000 0.00001 -0.90133 D7 -2.98128 -0.00055 0.00000 0.00000 0.00001 -2.98128 D8 -0.90134 0.00011 0.00001 -0.00000 0.00001 -0.90133 D9 1.19328 0.00012 0.00001 0.00001 0.00001 1.19329 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000019 0.001800 YES RMS Displacement 0.000006 0.001200 YES Predicted change in Energy=-3.770419D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0926 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5295 -DE/DX = 0.0 ! ! R3 R(2,5) 1.093 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0923 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0926 -DE/DX = 0.0 ! ! R6 R(3,7) 1.093 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0923 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.3441 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.9709 -DE/DX = 0.0004 ! ! A3 A(1,2,6) 108.0274 -DE/DX = -0.0004 ! ! A4 A(3,2,5) 111.1747 -DE/DX = 0.0002 ! ! A5 A(3,2,6) 111.6186 -DE/DX = -0.0002 ! ! A6 A(5,2,6) 107.4894 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.3443 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.1745 -DE/DX = 0.0002 ! ! A9 A(2,3,8) 111.619 -DE/DX = -0.0002 ! ! A10 A(4,3,7) 106.9707 -DE/DX = 0.0004 ! ! A11 A(4,3,8) 108.0274 -DE/DX = -0.0004 ! ! A12 A(7,3,8) 107.4892 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -50.0002 -DE/DX = -0.0012 ! ! D2 D(1,2,3,7) 69.1721 -DE/DX = -0.0006 ! ! D3 D(1,2,3,8) -170.8154 -DE/DX = -0.0005 ! ! D4 D(5,2,3,4) 69.1724 -DE/DX = -0.0006 ! ! D5 D(5,2,3,7) -171.6553 -DE/DX = 0.0001 ! ! D6 D(5,2,3,8) -51.6428 -DE/DX = 0.0001 ! ! D7 D(6,2,3,4) -170.815 -DE/DX = -0.0005 ! ! D8 D(6,2,3,7) -51.6427 -DE/DX = 0.0001 ! ! D9 D(6,2,3,8) 68.3698 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00071409 RMS(Int)= 0.00126630 Iteration 2 RMS(Cart)= 0.00000148 RMS(Int)= 0.00126629 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126629 Iteration 1 RMS(Cart)= 0.00042044 RMS(Int)= 0.00074583 Iteration 2 RMS(Cart)= 0.00024764 RMS(Int)= 0.00083121 Iteration 3 RMS(Cart)= 0.00014588 RMS(Int)= 0.00094672 Iteration 4 RMS(Cart)= 0.00008593 RMS(Int)= 0.00103007 Iteration 5 RMS(Cart)= 0.00005062 RMS(Int)= 0.00108318 Iteration 6 RMS(Cart)= 0.00002982 RMS(Int)= 0.00111566 Iteration 7 RMS(Cart)= 0.00001757 RMS(Int)= 0.00113516 Iteration 8 RMS(Cart)= 0.00001035 RMS(Int)= 0.00114677 Iteration 9 RMS(Cart)= 0.00000610 RMS(Int)= 0.00115365 Iteration 10 RMS(Cart)= 0.00000359 RMS(Int)= 0.00115772 Iteration 11 RMS(Cart)= 0.00000212 RMS(Int)= 0.00116012 Iteration 12 RMS(Cart)= 0.00000125 RMS(Int)= 0.00116153 Iteration 13 RMS(Cart)= 0.00000073 RMS(Int)= 0.00116237 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.703248 -0.431758 1.802809 2 6 0 0.007089 -0.003761 1.091500 3 6 0 1.427327 0.003763 1.659217 4 1 0 1.451614 0.431758 2.664181 5 1 0 -0.335295 1.011469 0.875163 6 1 0 -0.053761 -0.575571 0.162865 7 1 0 1.824490 -1.011468 1.738504 8 1 0 2.111545 0.575569 1.028412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092575 0.000000 3 C 2.179368 1.529521 0.000000 4 H 2.476096 2.179370 1.092575 0.000000 5 H 1.754657 1.093033 2.176476 2.594165 0.000000 6 H 1.769726 1.092260 2.183648 3.088275 1.762193 7 H 2.594159 2.176473 1.093033 1.754655 3.082581 8 H 3.088277 2.183652 1.092260 1.769726 2.490084 6 7 8 6 H 0.000000 7 H 2.490075 0.000000 8 H 2.600546 1.762192 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7378877 19.9578372 19.9201395 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1963522657 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000244 -0.001013 -0.000611 Rot= 1.000000 0.000085 0.000000 -0.000211 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8580826624 A.U. after 6 cycles NFock= 6 Conv=0.26D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000318752 -0.001694398 -0.000719557 2 6 -0.000321361 0.002772544 0.000748007 3 6 -0.000282751 -0.002772547 0.000763357 4 1 0.000265210 0.001694464 -0.000741123 5 1 -0.000006306 0.000054769 -0.000181470 6 1 -0.000009679 -0.000090245 0.000145818 7 1 0.000129662 -0.000054772 -0.000127160 8 1 -0.000093528 0.000090185 0.000112128 ------------------------------------------------------------------- Cartesian Forces: Max 0.002772547 RMS 0.000996066 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001518453 RMS 0.000452487 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 622 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01392 0.05299 0.05362 0.05424 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16067 0.16737 Eigenvalues --- 0.28301 0.34634 0.34636 0.34636 0.34636 Eigenvalues --- 0.34640 0.355811000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.34327694D-06 EMin= 1.39217362D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00271450 RMS(Int)= 0.00000590 Iteration 2 RMS(Cart)= 0.00000578 RMS(Int)= 0.00000132 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000132 Iteration 1 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06467 -0.00001 0.00000 -0.00002 -0.00002 2.06465 R2 2.89038 0.00001 0.00000 0.00014 0.00014 2.89052 R3 2.06553 0.00009 0.00000 0.00002 0.00002 2.06556 R4 2.06407 -0.00008 0.00000 -0.00004 -0.00004 2.06403 R5 2.06467 -0.00001 0.00000 -0.00002 -0.00002 2.06465 R6 2.06553 0.00009 0.00000 0.00002 0.00002 2.06556 R7 2.06407 -0.00008 0.00000 -0.00004 -0.00004 2.06403 A1 1.94333 -0.00003 0.00000 0.00002 0.00002 1.94335 A2 1.86403 0.00053 0.00000 0.00249 0.00249 1.86652 A3 1.88832 -0.00051 0.00000 -0.00250 -0.00251 1.88581 A4 1.93880 0.00036 0.00000 0.00144 0.00144 1.94024 A5 1.94967 -0.00032 0.00000 -0.00133 -0.00133 1.94834 A6 1.87604 -0.00002 0.00000 -0.00005 -0.00005 1.87599 A7 1.94333 -0.00003 0.00000 0.00002 0.00002 1.94335 A8 1.93880 0.00036 0.00000 0.00144 0.00144 1.94024 A9 1.94968 -0.00032 0.00000 -0.00133 -0.00133 1.94835 A10 1.86403 0.00053 0.00000 0.00249 0.00249 1.86652 A11 1.88832 -0.00051 0.00000 -0.00250 -0.00251 1.88581 A12 1.87603 -0.00002 0.00000 -0.00005 -0.00005 1.87599 D1 -0.86394 -0.00152 0.00000 0.00000 0.00000 -0.86394 D2 1.21125 -0.00063 0.00000 0.00410 0.00410 1.21534 D3 -2.97735 -0.00062 0.00000 0.00412 0.00412 -2.97323 D4 1.21125 -0.00063 0.00000 0.00410 0.00410 1.21535 D5 -2.99675 0.00025 0.00000 0.00819 0.00819 -2.98855 D6 -0.90215 0.00026 0.00000 0.00822 0.00822 -0.89394 D7 -2.97734 -0.00062 0.00000 0.00412 0.00412 -2.97322 D8 -0.90215 0.00026 0.00000 0.00822 0.00822 -0.89394 D9 1.19244 0.00027 0.00000 0.00824 0.00824 1.20068 Item Value Threshold Converged? Maximum Force 0.000124 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.006447 0.001800 NO RMS Displacement 0.002714 0.001200 NO Predicted change in Energy=-2.664880D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.703989 -0.430319 1.803092 2 6 0 0.006846 -0.002817 1.091997 3 6 0 1.427160 0.002820 1.659745 4 1 0 1.451956 0.430319 2.664897 5 1 0 -0.334206 1.012035 0.871752 6 1 0 -0.054104 -0.577872 0.165401 7 1 0 1.826053 -1.012034 1.735282 8 1 0 2.110045 0.577871 1.030485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092566 0.000000 3 C 2.179439 1.529596 0.000000 4 H 2.476188 2.179442 1.092566 0.000000 5 H 1.756280 1.093046 2.177581 2.596948 0.000000 6 H 1.768093 1.092237 2.182752 3.087417 1.762155 7 H 2.596941 2.177579 1.093046 1.756278 3.083708 8 H 3.087419 2.182757 1.092237 1.768094 2.487581 6 7 8 6 H 0.000000 7 H 2.487571 0.000000 8 H 2.601471 1.762154 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7406049 19.9519102 19.9224088 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1954131044 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000215 0.000880 0.000538 Rot= 1.000000 -0.000073 -0.000000 0.000184 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8580853307 A.U. after 5 cycles NFock= 5 Conv=0.66D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000255242 -0.001456471 -0.000620748 2 6 -0.000259396 0.002215223 0.000619021 3 6 -0.000238754 -0.002215230 0.000627185 4 1 0.000243123 0.001456547 -0.000625746 5 1 0.000000338 -0.000000057 -0.000000066 6 1 0.000000019 -0.000000309 0.000000497 7 1 -0.000000196 0.000000053 -0.000000314 8 1 -0.000000376 0.000000244 0.000000171 ------------------------------------------------------------------- Cartesian Forces: Max 0.002215230 RMS 0.000812898 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001267233 RMS 0.000373617 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 622 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.67D-06 DEPred=-2.66D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.92D-02 DXNew= 5.0454D-01 5.7721D-02 Trust test= 1.00D+00 RLast= 1.92D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01390 0.05313 0.05362 0.05410 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16067 0.16737 Eigenvalues --- 0.28300 0.34634 0.34636 0.34636 0.34636 Eigenvalues --- 0.34640 0.355821000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.38993999D-02 Quartic linear search produced a step of 0.00087. Iteration 1 RMS(Cart)= 0.00000623 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06465 -0.00000 -0.00000 -0.00000 -0.00000 2.06465 R2 2.89052 0.00000 0.00000 0.00000 0.00000 2.89052 R3 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R4 2.06403 -0.00000 -0.00000 -0.00000 -0.00000 2.06403 R5 2.06465 -0.00000 -0.00000 -0.00000 -0.00000 2.06465 R6 2.06556 -0.00000 0.00000 -0.00000 -0.00000 2.06556 R7 2.06403 -0.00000 -0.00000 -0.00000 -0.00000 2.06403 A1 1.94335 -0.00000 0.00000 -0.00001 -0.00001 1.94333 A2 1.86652 0.00043 0.00000 0.00000 0.00000 1.86652 A3 1.88581 -0.00042 -0.00000 0.00000 0.00000 1.88581 A4 1.94024 0.00023 0.00000 0.00000 0.00000 1.94024 A5 1.94834 -0.00023 -0.00000 0.00000 0.00000 1.94834 A6 1.87599 0.00000 -0.00000 0.00000 0.00000 1.87599 A7 1.94335 -0.00000 0.00000 -0.00001 -0.00001 1.94334 A8 1.94024 0.00023 0.00000 0.00000 0.00000 1.94024 A9 1.94835 -0.00023 -0.00000 0.00000 0.00000 1.94835 A10 1.86652 0.00043 0.00000 0.00000 0.00000 1.86652 A11 1.88581 -0.00042 -0.00000 0.00000 0.00000 1.88581 A12 1.87599 0.00000 -0.00000 0.00000 0.00000 1.87599 D1 -0.86394 -0.00127 0.00000 0.00000 0.00000 -0.86394 D2 1.21534 -0.00058 0.00000 -0.00000 -0.00000 1.21534 D3 -2.97323 -0.00057 0.00000 0.00000 0.00001 -2.97322 D4 1.21535 -0.00058 0.00000 -0.00000 -0.00000 1.21535 D5 -2.98855 0.00012 0.00001 -0.00001 -0.00000 -2.98856 D6 -0.89394 0.00012 0.00001 -0.00000 0.00001 -0.89393 D7 -2.97322 -0.00057 0.00000 0.00000 0.00001 -2.97321 D8 -0.89394 0.00012 0.00001 -0.00000 0.00001 -0.89393 D9 1.20068 0.00012 0.00001 0.00001 0.00001 1.20069 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000020 0.001800 YES RMS Displacement 0.000006 0.001200 YES Predicted change in Energy=-3.945285D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0926 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5296 -DE/DX = 0.0 ! ! R3 R(2,5) 1.093 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0922 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0926 -DE/DX = 0.0 ! ! R6 R(3,7) 1.093 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0922 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.3455 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.9437 -DE/DX = 0.0004 ! ! A3 A(1,2,6) 108.0491 -DE/DX = -0.0004 ! ! A4 A(3,2,5) 111.1675 -DE/DX = 0.0002 ! ! A5 A(3,2,6) 111.6318 -DE/DX = -0.0002 ! ! A6 A(5,2,6) 107.4863 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.3457 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.1673 -DE/DX = 0.0002 ! ! A9 A(2,3,8) 111.6322 -DE/DX = -0.0002 ! ! A10 A(4,3,7) 106.9435 -DE/DX = 0.0004 ! ! A11 A(4,3,8) 108.0491 -DE/DX = -0.0004 ! ! A12 A(7,3,8) 107.4861 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -49.5002 -DE/DX = -0.0013 ! ! D2 D(1,2,3,7) 69.634 -DE/DX = -0.0006 ! ! D3 D(1,2,3,8) -170.3534 -DE/DX = -0.0006 ! ! D4 D(5,2,3,4) 69.6343 -DE/DX = -0.0006 ! ! D5 D(5,2,3,7) -171.2315 -DE/DX = 0.0001 ! ! D6 D(5,2,3,8) -51.2189 -DE/DX = 0.0001 ! ! D7 D(6,2,3,4) -170.353 -DE/DX = -0.0006 ! ! D8 D(6,2,3,7) -51.2188 -DE/DX = 0.0001 ! ! D9 D(6,2,3,8) 68.7938 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00071345 RMS(Int)= 0.00126628 Iteration 2 RMS(Cart)= 0.00000148 RMS(Int)= 0.00126628 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126628 Iteration 1 RMS(Cart)= 0.00042005 RMS(Int)= 0.00074581 Iteration 2 RMS(Cart)= 0.00024741 RMS(Int)= 0.00083118 Iteration 3 RMS(Cart)= 0.00014574 RMS(Int)= 0.00094669 Iteration 4 RMS(Cart)= 0.00008585 RMS(Int)= 0.00103003 Iteration 5 RMS(Cart)= 0.00005057 RMS(Int)= 0.00108314 Iteration 6 RMS(Cart)= 0.00002979 RMS(Int)= 0.00111561 Iteration 7 RMS(Cart)= 0.00001755 RMS(Int)= 0.00113511 Iteration 8 RMS(Cart)= 0.00001034 RMS(Int)= 0.00114672 Iteration 9 RMS(Cart)= 0.00000609 RMS(Int)= 0.00115359 Iteration 10 RMS(Cart)= 0.00000359 RMS(Int)= 0.00115766 Iteration 11 RMS(Cart)= 0.00000211 RMS(Int)= 0.00116006 Iteration 12 RMS(Cart)= 0.00000125 RMS(Int)= 0.00116148 Iteration 13 RMS(Cart)= 0.00000073 RMS(Int)= 0.00116231 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.703903 -0.427932 1.804447 2 6 0 0.007080 -0.003905 1.091422 3 6 0 1.427387 0.003907 1.659167 4 1 0 1.450960 0.427932 2.665820 5 1 0 -0.333968 1.011032 0.871563 6 1 0 -0.054686 -0.578830 0.164800 7 1 0 1.826011 -1.011031 1.734982 8 1 0 2.110881 0.578828 1.030451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092566 0.000000 3 C 2.179448 1.529598 0.000000 4 H 2.473439 2.179450 1.092567 0.000000 5 H 1.754350 1.093045 2.176464 2.597177 0.000000 6 H 1.769942 1.092237 2.183862 3.087982 1.762150 7 H 2.597171 2.176461 1.093046 1.754348 3.082165 8 H 3.087985 2.183867 1.092237 1.769943 2.487838 6 7 8 6 H 0.000000 7 H 2.487828 0.000000 8 H 2.603690 1.762149 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7417417 19.9564677 19.9177274 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1954485820 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000242 -0.001015 -0.000605 Rot= 1.000000 0.000085 0.000000 -0.000212 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8580551664 A.U. after 6 cycles NFock= 6 Conv=0.26D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000327205 -0.001761835 -0.000739788 2 6 -0.000330767 0.002875185 0.000767847 3 6 -0.000289612 -0.002875189 0.000784211 4 1 0.000273032 0.001761904 -0.000761603 5 1 -0.000006236 0.000054133 -0.000181765 6 1 -0.000009776 -0.000089732 0.000146110 7 1 0.000129812 -0.000054136 -0.000127418 8 1 -0.000093658 0.000089670 0.000112406 ------------------------------------------------------------------- Cartesian Forces: Max 0.002875189 RMS 0.001032383 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001574141 RMS 0.000468729 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 623 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01390 0.05296 0.05362 0.05426 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16066 0.16737 Eigenvalues --- 0.28300 0.34634 0.34636 0.34636 0.34636 Eigenvalues --- 0.34640 0.355821000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.35480512D-06 EMin= 1.39017555D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00271891 RMS(Int)= 0.00000592 Iteration 2 RMS(Cart)= 0.00000580 RMS(Int)= 0.00000132 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000132 Iteration 1 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06465 -0.00001 0.00000 -0.00002 -0.00002 2.06463 R2 2.89052 0.00002 0.00000 0.00015 0.00015 2.89067 R3 2.06556 0.00009 0.00000 0.00002 0.00002 2.06558 R4 2.06403 -0.00008 0.00000 -0.00004 -0.00004 2.06399 R5 2.06465 -0.00001 0.00000 -0.00002 -0.00002 2.06463 R6 2.06556 0.00009 0.00000 0.00002 0.00002 2.06558 R7 2.06403 -0.00008 0.00000 -0.00004 -0.00004 2.06399 A1 1.94335 -0.00003 0.00000 0.00002 0.00002 1.94337 A2 1.86356 0.00055 0.00000 0.00250 0.00249 1.86605 A3 1.88870 -0.00052 0.00000 -0.00251 -0.00251 1.88619 A4 1.93868 0.00037 0.00000 0.00144 0.00144 1.94012 A5 1.94990 -0.00033 0.00000 -0.00133 -0.00133 1.94857 A6 1.87598 -0.00002 0.00000 -0.00005 -0.00005 1.87593 A7 1.94336 -0.00003 0.00000 0.00002 0.00002 1.94338 A8 1.93867 0.00037 0.00000 0.00144 0.00144 1.94011 A9 1.94991 -0.00033 0.00000 -0.00133 -0.00133 1.94858 A10 1.86355 0.00055 0.00000 0.00249 0.00249 1.86604 A11 1.88870 -0.00052 0.00000 -0.00251 -0.00251 1.88619 A12 1.87598 -0.00002 0.00000 -0.00005 -0.00005 1.87593 D1 -0.85522 -0.00157 0.00000 0.00000 0.00000 -0.85521 D2 1.21931 -0.00066 0.00000 0.00410 0.00411 1.22341 D3 -2.96928 -0.00065 0.00000 0.00413 0.00413 -2.96516 D4 1.21931 -0.00066 0.00000 0.00410 0.00411 1.22342 D5 -2.98935 0.00026 0.00000 0.00821 0.00821 -2.98114 D6 -0.89476 0.00027 0.00000 0.00823 0.00823 -0.88652 D7 -2.96928 -0.00065 0.00000 0.00413 0.00413 -2.96515 D8 -0.89475 0.00027 0.00000 0.00823 0.00823 -0.88652 D9 1.19984 0.00028 0.00000 0.00826 0.00825 1.20809 Item Value Threshold Converged? Maximum Force 0.000123 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.006462 0.001800 NO RMS Displacement 0.002719 0.001200 NO Predicted change in Energy=-2.670345D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.704645 -0.426488 1.804725 2 6 0 0.006836 -0.002958 1.091915 3 6 0 1.427224 0.002961 1.659693 4 1 0 1.451305 0.426488 2.666533 5 1 0 -0.332878 1.011584 0.868144 6 1 0 -0.055040 -0.581125 0.167347 7 1 0 1.827578 -1.011583 1.731753 8 1 0 2.109383 0.581123 1.032541 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092557 0.000000 3 C 2.179524 1.529676 0.000000 4 H 2.473540 2.179526 1.092557 0.000000 5 H 1.755975 1.093058 2.177574 2.599971 0.000000 6 H 1.768306 1.092214 2.182970 3.087116 1.762110 7 H 2.599964 2.177572 1.093058 1.755973 3.083278 8 H 3.087119 2.182975 1.092214 1.768306 2.485349 6 7 8 6 H 0.000000 7 H 2.485339 0.000000 8 H 2.604632 1.762109 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7445954 19.9504717 19.9198915 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1944648698 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000214 0.000883 0.000535 Rot= 1.000000 -0.000074 -0.000000 0.000184 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8580578403 A.U. after 5 cycles NFock= 5 Conv=0.67D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000264149 -0.001522884 -0.000641476 2 6 -0.000268576 0.002316224 0.000639625 3 6 -0.000246306 -0.002316231 0.000648439 4 1 0.000250958 0.001522961 -0.000646901 5 1 0.000000354 -0.000000046 -0.000000055 6 1 0.000000033 -0.000000335 0.000000512 7 1 -0.000000216 0.000000041 -0.000000316 8 1 -0.000000396 0.000000269 0.000000172 ------------------------------------------------------------------- Cartesian Forces: Max 0.002316231 RMS 0.000848860 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001322382 RMS 0.000389870 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 623 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.67D-06 DEPred=-2.67D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.93D-02 DXNew= 5.0454D-01 5.7829D-02 Trust test= 1.00D+00 RLast= 1.93D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01388 0.05310 0.05361 0.05411 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16066 0.16737 Eigenvalues --- 0.28300 0.34634 0.34636 0.34636 0.34636 Eigenvalues --- 0.34640 0.355831000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.38785175D-02 Quartic linear search produced a step of 0.00089. Iteration 1 RMS(Cart)= 0.00000654 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06463 -0.00000 -0.00000 -0.00000 -0.00000 2.06463 R2 2.89067 0.00000 0.00000 0.00000 0.00000 2.89067 R3 2.06558 -0.00000 0.00000 -0.00000 -0.00000 2.06558 R4 2.06399 -0.00000 -0.00000 -0.00000 -0.00000 2.06398 R5 2.06463 -0.00000 -0.00000 -0.00000 -0.00000 2.06463 R6 2.06558 -0.00000 0.00000 -0.00000 -0.00000 2.06558 R7 2.06399 -0.00000 -0.00000 -0.00000 -0.00000 2.06399 A1 1.94337 -0.00000 0.00000 -0.00001 -0.00001 1.94336 A2 1.86605 0.00045 0.00000 0.00000 0.00000 1.86605 A3 1.88619 -0.00044 -0.00000 0.00000 0.00000 1.88619 A4 1.94012 0.00024 0.00000 0.00000 0.00000 1.94012 A5 1.94857 -0.00024 -0.00000 0.00000 0.00000 1.94857 A6 1.87593 0.00000 -0.00000 0.00001 0.00001 1.87594 A7 1.94338 -0.00000 0.00000 -0.00001 -0.00001 1.94336 A8 1.94011 0.00024 0.00000 0.00000 0.00000 1.94012 A9 1.94858 -0.00024 -0.00000 0.00000 0.00000 1.94858 A10 1.86604 0.00045 0.00000 0.00000 0.00000 1.86605 A11 1.88619 -0.00044 -0.00000 0.00000 0.00000 1.88619 A12 1.87593 0.00000 -0.00000 0.00001 0.00001 1.87594 D1 -0.85521 -0.00132 0.00000 0.00000 0.00000 -0.85521 D2 1.22341 -0.00060 0.00000 -0.00000 -0.00000 1.22341 D3 -2.96516 -0.00060 0.00000 0.00000 0.00001 -2.96515 D4 1.22342 -0.00060 0.00000 -0.00000 -0.00000 1.22342 D5 -2.98114 0.00012 0.00001 -0.00001 -0.00000 -2.98114 D6 -0.88652 0.00013 0.00001 -0.00000 0.00001 -0.88652 D7 -2.96515 -0.00060 0.00000 0.00000 0.00001 -2.96514 D8 -0.88652 0.00013 0.00001 -0.00000 0.00001 -0.88652 D9 1.20809 0.00013 0.00001 0.00001 0.00001 1.20811 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000021 0.001800 YES RMS Displacement 0.000007 0.001200 YES Predicted change in Energy=-4.117977D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0926 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5297 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0931 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0922 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0926 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0931 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0922 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.3472 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.9166 -DE/DX = 0.0005 ! ! A3 A(1,2,6) 108.0705 -DE/DX = -0.0004 ! ! A4 A(3,2,5) 111.1606 -DE/DX = 0.0002 ! ! A5 A(3,2,6) 111.645 -DE/DX = -0.0002 ! ! A6 A(5,2,6) 107.4831 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.3473 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.1604 -DE/DX = 0.0002 ! ! A9 A(2,3,8) 111.6454 -DE/DX = -0.0002 ! ! A10 A(4,3,7) 106.9164 -DE/DX = 0.0005 ! ! A11 A(4,3,8) 108.0704 -DE/DX = -0.0004 ! ! A12 A(7,3,8) 107.4829 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -49.0002 -DE/DX = -0.0013 ! ! D2 D(1,2,3,7) 70.0964 -DE/DX = -0.0006 ! ! D3 D(1,2,3,8) -169.8909 -DE/DX = -0.0006 ! ! D4 D(5,2,3,4) 70.0966 -DE/DX = -0.0006 ! ! D5 D(5,2,3,7) -170.8068 -DE/DX = 0.0001 ! ! D6 D(5,2,3,8) -50.7941 -DE/DX = 0.0001 ! ! D7 D(6,2,3,4) -169.8905 -DE/DX = -0.0006 ! ! D8 D(6,2,3,7) -50.794 -DE/DX = 0.0001 ! ! D9 D(6,2,3,8) 69.2187 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00071281 RMS(Int)= 0.00126627 Iteration 2 RMS(Cart)= 0.00000148 RMS(Int)= 0.00126627 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126627 Iteration 1 RMS(Cart)= 0.00041967 RMS(Int)= 0.00074579 Iteration 2 RMS(Cart)= 0.00024718 RMS(Int)= 0.00083115 Iteration 3 RMS(Cart)= 0.00014560 RMS(Int)= 0.00094666 Iteration 4 RMS(Cart)= 0.00008577 RMS(Int)= 0.00102999 Iteration 5 RMS(Cart)= 0.00005052 RMS(Int)= 0.00108310 Iteration 6 RMS(Cart)= 0.00002976 RMS(Int)= 0.00111556 Iteration 7 RMS(Cart)= 0.00001753 RMS(Int)= 0.00113505 Iteration 8 RMS(Cart)= 0.00001033 RMS(Int)= 0.00114666 Iteration 9 RMS(Cart)= 0.00000608 RMS(Int)= 0.00115354 Iteration 10 RMS(Cart)= 0.00000358 RMS(Int)= 0.00115760 Iteration 11 RMS(Cart)= 0.00000211 RMS(Int)= 0.00116000 Iteration 12 RMS(Cart)= 0.00000124 RMS(Int)= 0.00116142 Iteration 13 RMS(Cart)= 0.00000073 RMS(Int)= 0.00116225 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.704559 -0.424097 1.806067 2 6 0 0.007067 -0.004048 1.091346 3 6 0 1.427448 0.004050 1.659120 4 1 0 1.450318 0.424096 2.667446 5 1 0 -0.332644 1.010580 0.867957 6 1 0 -0.055618 -0.582085 0.166751 7 1 0 1.827536 -1.010579 1.731457 8 1 0 2.110212 0.582083 1.032507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092557 0.000000 3 C 2.179532 1.529678 0.000000 4 H 2.470809 2.179535 1.092557 0.000000 5 H 1.754044 1.093058 2.176457 2.600206 0.000000 6 H 1.770153 1.092214 2.184080 3.087671 1.762105 7 H 2.600199 2.176455 1.093058 1.754042 3.081735 8 H 3.087674 2.184085 1.092214 1.770154 2.485604 6 7 8 6 H 0.000000 7 H 2.485594 0.000000 8 H 2.606844 1.762103 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7457675 19.9549934 19.9152468 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1945030956 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000240 -0.001017 -0.000600 Rot= 1.000000 0.000085 0.000000 -0.000212 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8580265076 A.U. after 6 cycles NFock= 6 Conv=0.26D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000335329 -0.001828698 -0.000759145 2 6 -0.000339849 0.002976963 0.000786811 3 6 -0.000296104 -0.002976967 0.000804207 4 1 0.000280489 0.001828768 -0.000781221 5 1 -0.000006163 0.000053492 -0.000182058 6 1 -0.000009872 -0.000089221 0.000146402 7 1 0.000129959 -0.000053496 -0.000127679 8 1 -0.000093789 0.000089159 0.000112684 ------------------------------------------------------------------- Cartesian Forces: Max 0.002976967 RMS 0.001068311 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001629141 RMS 0.000484781 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 624 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01388 0.05293 0.05361 0.05427 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16065 0.16737 Eigenvalues --- 0.28300 0.34634 0.34636 0.34636 0.34636 Eigenvalues --- 0.34640 0.355831000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.36690423D-06 EMin= 1.38808339D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00272357 RMS(Int)= 0.00000594 Iteration 2 RMS(Cart)= 0.00000582 RMS(Int)= 0.00000133 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000133 Iteration 1 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06463 -0.00001 0.00000 -0.00002 -0.00002 2.06462 R2 2.89067 0.00002 0.00000 0.00015 0.00015 2.89083 R3 2.06558 0.00009 0.00000 0.00002 0.00002 2.06560 R4 2.06398 -0.00008 0.00000 -0.00004 -0.00004 2.06394 R5 2.06463 -0.00001 0.00000 -0.00002 -0.00002 2.06462 R6 2.06558 0.00009 0.00000 0.00002 0.00002 2.06560 R7 2.06399 -0.00008 0.00000 -0.00004 -0.00004 2.06394 A1 1.94338 -0.00003 0.00000 0.00003 0.00002 1.94341 A2 1.86308 0.00057 0.00000 0.00250 0.00250 1.86558 A3 1.88907 -0.00054 0.00000 -0.00252 -0.00252 1.88655 A4 1.93856 0.00038 0.00000 0.00145 0.00144 1.94000 A5 1.95013 -0.00034 0.00000 -0.00133 -0.00133 1.94880 A6 1.87593 -0.00002 0.00000 -0.00005 -0.00005 1.87588 A7 1.94339 -0.00003 0.00000 0.00003 0.00002 1.94341 A8 1.93855 0.00038 0.00000 0.00145 0.00144 1.94000 A9 1.95014 -0.00034 0.00000 -0.00133 -0.00133 1.94881 A10 1.86308 0.00057 0.00000 0.00250 0.00250 1.86557 A11 1.88907 -0.00054 0.00000 -0.00252 -0.00252 1.88655 A12 1.87592 -0.00002 0.00000 -0.00005 -0.00005 1.87587 D1 -0.84649 -0.00163 0.00000 0.00000 0.00000 -0.84649 D2 1.22738 -0.00068 0.00000 0.00411 0.00411 1.23149 D3 -2.96121 -0.00067 0.00000 0.00414 0.00414 -2.95708 D4 1.22738 -0.00068 0.00000 0.00411 0.00411 1.23150 D5 -2.98194 0.00026 0.00000 0.00822 0.00822 -2.97371 D6 -0.88734 0.00027 0.00000 0.00825 0.00825 -0.87909 D7 -2.96121 -0.00067 0.00000 0.00414 0.00414 -2.95707 D8 -0.88734 0.00027 0.00000 0.00825 0.00825 -0.87909 D9 1.20725 0.00028 0.00000 0.00827 0.00827 1.21553 Item Value Threshold Converged? Maximum Force 0.000123 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.006477 0.001800 NO RMS Displacement 0.002724 0.001200 NO Predicted change in Energy=-2.676099D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.705301 -0.422647 1.806341 2 6 0 0.006823 -0.003098 1.091836 3 6 0 1.427288 0.003101 1.659644 4 1 0 1.450666 0.422646 2.668155 5 1 0 -0.331552 1.011119 0.864530 6 1 0 -0.055984 -0.584374 0.169310 7 1 0 1.829108 -1.011118 1.728221 8 1 0 2.108714 0.584372 1.034613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092547 0.000000 3 C 2.179614 1.529760 0.000000 4 H 2.470919 2.179616 1.092548 0.000000 5 H 1.755672 1.093070 2.177573 2.603011 0.000000 6 H 1.768513 1.092191 2.183190 3.086797 1.762064 7 H 2.603004 2.177571 1.093070 1.755670 3.082833 8 H 3.086799 2.183195 1.092191 1.768514 2.483131 6 7 8 6 H 0.000000 7 H 2.483120 0.000000 8 H 2.607803 1.762062 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7487563 19.9489290 19.9173063 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1934752147 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000213 0.000887 0.000532 Rot= 1.000000 -0.000074 -0.000000 0.000185 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8580291875 A.U. after 5 cycles NFock= 5 Conv=0.69D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000272725 -0.001588692 -0.000661324 2 6 -0.000277434 0.002416308 0.000659344 3 6 -0.000253482 -0.002416316 0.000668831 4 1 0.000258426 0.001588769 -0.000667190 5 1 0.000000370 -0.000000036 -0.000000043 6 1 0.000000047 -0.000000360 0.000000527 7 1 -0.000000235 0.000000031 -0.000000318 8 1 -0.000000416 0.000000295 0.000000174 ------------------------------------------------------------------- Cartesian Forces: Max 0.002416316 RMS 0.000884407 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001376815 RMS 0.000405911 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 624 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.68D-06 DEPred=-2.68D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.93D-02 DXNew= 5.0454D-01 5.7943D-02 Trust test= 1.00D+00 RLast= 1.93D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01386 0.05308 0.05361 0.05413 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16064 0.16737 Eigenvalues --- 0.28299 0.34635 0.34636 0.34636 0.34636 Eigenvalues --- 0.34640 0.355841000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.38567007D-02 Quartic linear search produced a step of 0.00091. Iteration 1 RMS(Cart)= 0.00000685 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06462 -0.00000 -0.00000 -0.00000 -0.00000 2.06461 R2 2.89083 0.00000 0.00000 0.00000 0.00000 2.89083 R3 2.06560 -0.00000 0.00000 -0.00000 -0.00000 2.06560 R4 2.06394 -0.00000 -0.00000 -0.00000 -0.00000 2.06394 R5 2.06462 -0.00000 -0.00000 -0.00000 -0.00000 2.06462 R6 2.06560 -0.00000 0.00000 -0.00000 -0.00000 2.06560 R7 2.06394 -0.00000 -0.00000 -0.00000 -0.00000 2.06394 A1 1.94341 -0.00000 0.00000 -0.00001 -0.00001 1.94339 A2 1.86558 0.00047 0.00000 0.00000 0.00000 1.86558 A3 1.88655 -0.00045 -0.00000 0.00000 0.00000 1.88655 A4 1.94000 0.00025 0.00000 0.00000 0.00000 1.94000 A5 1.94880 -0.00025 -0.00000 0.00000 0.00000 1.94880 A6 1.87588 0.00000 -0.00000 0.00001 0.00001 1.87588 A7 1.94341 -0.00000 0.00000 -0.00001 -0.00001 1.94340 A8 1.94000 0.00025 0.00000 0.00000 0.00000 1.94000 A9 1.94881 -0.00025 -0.00000 0.00000 0.00000 1.94881 A10 1.86557 0.00047 0.00000 0.00000 0.00000 1.86558 A11 1.88655 -0.00045 -0.00000 0.00000 0.00000 1.88655 A12 1.87587 0.00000 -0.00000 0.00001 0.00001 1.87588 D1 -0.84649 -0.00138 0.00000 0.00000 0.00000 -0.84649 D2 1.23149 -0.00063 0.00000 -0.00001 -0.00000 1.23149 D3 -2.95708 -0.00062 0.00000 0.00000 0.00001 -2.95707 D4 1.23150 -0.00063 0.00000 -0.00001 -0.00000 1.23149 D5 -2.97371 0.00013 0.00001 -0.00001 -0.00000 -2.97372 D6 -0.87909 0.00013 0.00001 -0.00000 0.00001 -0.87909 D7 -2.95707 -0.00062 0.00000 0.00000 0.00001 -2.95706 D8 -0.87909 0.00013 0.00001 -0.00000 0.00001 -0.87909 D9 1.21553 0.00013 0.00001 0.00001 0.00001 1.21554 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000022 0.001800 YES RMS Displacement 0.000007 0.001200 YES Predicted change in Energy=-4.288381D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0925 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5298 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0931 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0922 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0925 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0931 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0922 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.349 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.8897 -DE/DX = 0.0005 ! ! A3 A(1,2,6) 108.0913 -DE/DX = -0.0005 ! ! A4 A(3,2,5) 111.1539 -DE/DX = 0.0002 ! ! A5 A(3,2,6) 111.6582 -DE/DX = -0.0002 ! ! A6 A(5,2,6) 107.4798 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.3491 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.1536 -DE/DX = 0.0002 ! ! A9 A(2,3,8) 111.6586 -DE/DX = -0.0002 ! ! A10 A(4,3,7) 106.8895 -DE/DX = 0.0005 ! ! A11 A(4,3,8) 108.0913 -DE/DX = -0.0005 ! ! A12 A(7,3,8) 107.4796 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -48.5002 -DE/DX = -0.0014 ! ! D2 D(1,2,3,7) 70.5592 -DE/DX = -0.0006 ! ! D3 D(1,2,3,8) -169.428 -DE/DX = -0.0006 ! ! D4 D(5,2,3,4) 70.5595 -DE/DX = -0.0006 ! ! D5 D(5,2,3,7) -170.3812 -DE/DX = 0.0001 ! ! D6 D(5,2,3,8) -50.3684 -DE/DX = 0.0001 ! ! D7 D(6,2,3,4) -169.4276 -DE/DX = -0.0006 ! ! D8 D(6,2,3,7) -50.3683 -DE/DX = 0.0001 ! ! D9 D(6,2,3,8) 69.6445 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00071218 RMS(Int)= 0.00126625 Iteration 2 RMS(Cart)= 0.00000149 RMS(Int)= 0.00126625 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126625 Iteration 1 RMS(Cart)= 0.00041928 RMS(Int)= 0.00074576 Iteration 2 RMS(Cart)= 0.00024695 RMS(Int)= 0.00083112 Iteration 3 RMS(Cart)= 0.00014546 RMS(Int)= 0.00094662 Iteration 4 RMS(Cart)= 0.00008568 RMS(Int)= 0.00102995 Iteration 5 RMS(Cart)= 0.00005047 RMS(Int)= 0.00108305 Iteration 6 RMS(Cart)= 0.00002973 RMS(Int)= 0.00111551 Iteration 7 RMS(Cart)= 0.00001751 RMS(Int)= 0.00113500 Iteration 8 RMS(Cart)= 0.00001032 RMS(Int)= 0.00114660 Iteration 9 RMS(Cart)= 0.00000608 RMS(Int)= 0.00115348 Iteration 10 RMS(Cart)= 0.00000358 RMS(Int)= 0.00115754 Iteration 11 RMS(Cart)= 0.00000211 RMS(Int)= 0.00115994 Iteration 12 RMS(Cart)= 0.00000124 RMS(Int)= 0.00116136 Iteration 13 RMS(Cart)= 0.00000073 RMS(Int)= 0.00116219 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.705216 -0.420251 1.807670 2 6 0 0.007053 -0.004189 1.091272 3 6 0 1.427510 0.004192 1.659077 4 1 0 1.449689 0.420250 2.669059 5 1 0 -0.331321 1.010113 0.864346 6 1 0 -0.056557 -0.585336 0.168719 7 1 0 1.829067 -1.010112 1.727928 8 1 0 2.109536 0.585334 1.034580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092548 0.000000 3 C 2.179622 1.529762 0.000000 4 H 2.468207 2.179624 1.092548 0.000000 5 H 1.753739 1.093070 2.176456 2.603252 0.000000 6 H 1.770359 1.092191 2.184299 3.087342 1.762058 7 H 2.603245 2.176453 1.093070 1.753737 3.081292 8 H 3.087344 2.184305 1.092191 1.770360 2.483384 6 7 8 6 H 0.000000 7 H 2.483373 0.000000 8 H 2.610008 1.762057 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7499632 19.9534146 19.9126986 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1935161604 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000238 -0.001019 -0.000594 Rot= 1.000000 0.000085 0.000000 -0.000213 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8579967018 A.U. after 6 cycles NFock= 6 Conv=0.26D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000343120 -0.001894943 -0.000777620 2 6 -0.000348603 0.003077807 0.000804891 3 6 -0.000302226 -0.003077811 0.000823336 4 1 0.000287580 0.001895013 -0.000799970 5 1 -0.000006086 0.000052847 -0.000182350 6 1 -0.000009967 -0.000088711 0.000146695 7 1 0.000130103 -0.000052851 -0.000127943 8 1 -0.000093921 0.000088649 0.000112962 ------------------------------------------------------------------- Cartesian Forces: Max 0.003077811 RMS 0.001103828 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001683420 RMS 0.000500632 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 625 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01386 0.05291 0.05360 0.05429 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16063 0.16737 Eigenvalues --- 0.28299 0.34635 0.34636 0.34636 0.34636 Eigenvalues --- 0.34640 0.355841000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.37957537D-06 EMin= 1.38589776D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00272847 RMS(Int)= 0.00000596 Iteration 2 RMS(Cart)= 0.00000584 RMS(Int)= 0.00000133 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000133 Iteration 1 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06462 -0.00001 0.00000 -0.00002 -0.00002 2.06460 R2 2.89083 0.00002 0.00000 0.00016 0.00016 2.89099 R3 2.06560 0.00009 0.00000 0.00002 0.00002 2.06562 R4 2.06394 -0.00008 0.00000 -0.00004 -0.00004 2.06390 R5 2.06462 -0.00001 0.00000 -0.00002 -0.00002 2.06460 R6 2.06560 0.00009 0.00000 0.00002 0.00002 2.06562 R7 2.06394 -0.00008 0.00000 -0.00004 -0.00004 2.06390 A1 1.94341 -0.00003 0.00000 0.00003 0.00003 1.94344 A2 1.86261 0.00059 0.00000 0.00250 0.00250 1.86511 A3 1.88943 -0.00056 0.00000 -0.00252 -0.00252 1.88691 A4 1.93844 0.00039 0.00000 0.00145 0.00145 1.93989 A5 1.95036 -0.00035 0.00000 -0.00133 -0.00133 1.94903 A6 1.87587 -0.00001 0.00000 -0.00005 -0.00005 1.87582 A7 1.94342 -0.00003 0.00000 0.00003 0.00003 1.94344 A8 1.93843 0.00039 0.00000 0.00145 0.00145 1.93988 A9 1.95037 -0.00035 0.00000 -0.00133 -0.00133 1.94904 A10 1.86261 0.00059 0.00000 0.00250 0.00250 1.86511 A11 1.88943 -0.00056 0.00000 -0.00252 -0.00252 1.88691 A12 1.87587 -0.00001 0.00000 -0.00005 -0.00005 1.87581 D1 -0.83776 -0.00168 0.00000 0.00000 0.00000 -0.83776 D2 1.23546 -0.00071 0.00000 0.00412 0.00412 1.23958 D3 -2.95314 -0.00070 0.00000 0.00414 0.00414 -2.94899 D4 1.23546 -0.00071 0.00000 0.00412 0.00412 1.23958 D5 -2.97451 0.00026 0.00000 0.00824 0.00824 -2.96627 D6 -0.87991 0.00028 0.00000 0.00826 0.00826 -0.87165 D7 -2.95313 -0.00070 0.00000 0.00414 0.00415 -2.94898 D8 -0.87991 0.00028 0.00000 0.00827 0.00826 -0.87164 D9 1.21469 0.00029 0.00000 0.00829 0.00829 1.22297 Item Value Threshold Converged? Maximum Force 0.000123 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.006492 0.001800 NO RMS Displacement 0.002728 0.001200 NO Predicted change in Energy=-2.682143D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.705957 -0.418795 1.807940 2 6 0 0.006807 -0.003236 1.091758 3 6 0 1.427352 0.003239 1.659599 4 1 0 1.450041 0.418795 2.669766 5 1 0 -0.330227 1.010640 0.860911 6 1 0 -0.056935 -0.587619 0.171290 7 1 0 1.830643 -1.010639 1.724685 8 1 0 2.108039 0.587618 1.036703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092538 0.000000 3 C 2.179708 1.529848 0.000000 4 H 2.468325 2.179711 1.092538 0.000000 5 H 1.755370 1.093081 2.177578 2.606068 0.000000 6 H 1.768716 1.092168 2.183412 3.086459 1.762015 7 H 2.606060 2.177575 1.093081 1.755367 3.082374 8 H 3.086462 2.183418 1.092168 1.768716 2.480925 6 7 8 6 H 0.000000 7 H 2.480914 0.000000 8 H 2.610984 1.762013 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7530859 19.9472827 19.9146544 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1924445162 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000212 0.000890 0.000530 Rot= 1.000000 -0.000074 -0.000000 0.000186 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8579993878 A.U. after 5 cycles NFock= 5 Conv=0.70D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000280965 -0.001653850 -0.000680286 2 6 -0.000285964 0.002515406 0.000678173 3 6 -0.000260281 -0.002515414 0.000688353 4 1 0.000265525 0.001653925 -0.000686606 5 1 0.000000385 -0.000000025 -0.000000032 6 1 0.000000061 -0.000000385 0.000000541 7 1 -0.000000254 0.000000020 -0.000000321 8 1 -0.000000436 0.000000323 0.000000177 ------------------------------------------------------------------- Cartesian Forces: Max 0.002515414 RMS 0.000919515 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001430500 RMS 0.000421731 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 625 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.69D-06 DEPred=-2.68D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.94D-02 DXNew= 5.0454D-01 5.8063D-02 Trust test= 1.00D+00 RLast= 1.94D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01383 0.05305 0.05360 0.05414 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16063 0.16737 Eigenvalues --- 0.28299 0.34635 0.34636 0.34636 0.34636 Eigenvalues --- 0.34640 0.355851000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.38339559D-02 Quartic linear search produced a step of 0.00092. Iteration 1 RMS(Cart)= 0.00000716 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06460 -0.00000 -0.00000 -0.00000 -0.00000 2.06460 R2 2.89099 0.00000 0.00000 0.00000 0.00000 2.89100 R3 2.06562 -0.00000 0.00000 -0.00000 -0.00000 2.06562 R4 2.06390 -0.00000 -0.00000 -0.00000 -0.00000 2.06390 R5 2.06460 -0.00000 -0.00000 -0.00000 -0.00000 2.06460 R6 2.06562 -0.00000 0.00000 -0.00000 -0.00000 2.06562 R7 2.06390 -0.00000 -0.00000 -0.00000 -0.00000 2.06390 A1 1.94344 -0.00001 0.00000 -0.00001 -0.00001 1.94343 A2 1.86511 0.00049 0.00000 0.00000 0.00000 1.86512 A3 1.88691 -0.00047 -0.00000 0.00000 0.00000 1.88691 A4 1.93989 0.00026 0.00000 0.00000 0.00000 1.93989 A5 1.94903 -0.00026 -0.00000 0.00000 0.00000 1.94903 A6 1.87582 0.00000 -0.00000 0.00001 0.00001 1.87582 A7 1.94344 -0.00001 0.00000 -0.00001 -0.00001 1.94343 A8 1.93988 0.00026 0.00000 0.00000 0.00000 1.93988 A9 1.94904 -0.00026 -0.00000 0.00000 0.00000 1.94904 A10 1.86511 0.00049 0.00000 0.00000 0.00000 1.86511 A11 1.88691 -0.00047 -0.00000 0.00000 0.00000 1.88691 A12 1.87581 0.00000 -0.00000 0.00001 0.00001 1.87582 D1 -0.83776 -0.00143 0.00000 0.00000 0.00000 -0.83776 D2 1.23958 -0.00065 0.00000 -0.00001 -0.00000 1.23958 D3 -2.94899 -0.00065 0.00000 0.00000 0.00001 -2.94898 D4 1.23958 -0.00065 0.00000 -0.00001 -0.00000 1.23958 D5 -2.96627 0.00013 0.00001 -0.00001 -0.00000 -2.96627 D6 -0.87165 0.00014 0.00001 -0.00000 0.00001 -0.87164 D7 -2.94898 -0.00065 0.00000 0.00000 0.00001 -2.94897 D8 -0.87164 0.00014 0.00001 -0.00000 0.00001 -0.87164 D9 1.22297 0.00014 0.00001 0.00001 0.00002 1.22299 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000023 0.001800 YES RMS Displacement 0.000007 0.001200 YES Predicted change in Energy=-4.456379D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0925 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5298 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0931 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0922 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0925 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0931 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0922 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.3509 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.863 -DE/DX = 0.0005 ! ! A3 A(1,2,6) 108.1118 -DE/DX = -0.0005 ! ! A4 A(3,2,5) 111.1473 -DE/DX = 0.0003 ! ! A5 A(3,2,6) 111.6713 -DE/DX = -0.0003 ! ! A6 A(5,2,6) 107.4763 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.3511 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.1471 -DE/DX = 0.0003 ! ! A9 A(2,3,8) 111.6717 -DE/DX = -0.0003 ! ! A10 A(4,3,7) 106.8628 -DE/DX = 0.0005 ! ! A11 A(4,3,8) 108.1118 -DE/DX = -0.0005 ! ! A12 A(7,3,8) 107.4761 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -48.0002 -DE/DX = -0.0014 ! ! D2 D(1,2,3,7) 71.0225 -DE/DX = -0.0007 ! ! D3 D(1,2,3,8) -168.9647 -DE/DX = -0.0006 ! ! D4 D(5,2,3,4) 71.0228 -DE/DX = -0.0007 ! ! D5 D(5,2,3,7) -169.9545 -DE/DX = 0.0001 ! ! D6 D(5,2,3,8) -49.9417 -DE/DX = 0.0001 ! ! D7 D(6,2,3,4) -168.9643 -DE/DX = -0.0006 ! ! D8 D(6,2,3,7) -49.9416 -DE/DX = 0.0001 ! ! D9 D(6,2,3,8) 70.0712 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00071155 RMS(Int)= 0.00126624 Iteration 2 RMS(Cart)= 0.00000149 RMS(Int)= 0.00126624 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126624 Iteration 1 RMS(Cart)= 0.00041890 RMS(Int)= 0.00074573 Iteration 2 RMS(Cart)= 0.00024672 RMS(Int)= 0.00083109 Iteration 3 RMS(Cart)= 0.00014532 RMS(Int)= 0.00094659 Iteration 4 RMS(Cart)= 0.00008560 RMS(Int)= 0.00102990 Iteration 5 RMS(Cart)= 0.00005042 RMS(Int)= 0.00108300 Iteration 6 RMS(Cart)= 0.00002970 RMS(Int)= 0.00111545 Iteration 7 RMS(Cart)= 0.00001750 RMS(Int)= 0.00113494 Iteration 8 RMS(Cart)= 0.00001031 RMS(Int)= 0.00114654 Iteration 9 RMS(Cart)= 0.00000607 RMS(Int)= 0.00115342 Iteration 10 RMS(Cart)= 0.00000358 RMS(Int)= 0.00115748 Iteration 11 RMS(Cart)= 0.00000211 RMS(Int)= 0.00115988 Iteration 12 RMS(Cart)= 0.00000124 RMS(Int)= 0.00116129 Iteration 13 RMS(Cart)= 0.00000073 RMS(Int)= 0.00116213 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.705873 -0.416395 1.809255 2 6 0 0.007035 -0.004329 1.091200 3 6 0 1.427572 0.004332 1.659037 4 1 0 1.449072 0.416394 2.670661 5 1 0 -0.329998 1.009632 0.860729 6 1 0 -0.057503 -0.588583 0.170704 7 1 0 1.830602 -1.009631 1.724396 8 1 0 2.108853 0.588582 1.036671 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092538 0.000000 3 C 2.179717 1.529850 0.000000 4 H 2.465632 2.179719 1.092538 0.000000 5 H 1.753435 1.093081 2.176460 2.606315 0.000000 6 H 1.770560 1.092167 2.184521 3.086994 1.762010 7 H 2.606307 2.176457 1.093081 1.753433 3.080834 8 H 3.086996 2.184527 1.092168 1.770560 2.481176 6 7 8 6 H 0.000000 7 H 2.481165 0.000000 8 H 2.613181 1.762008 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7543268 19.9517317 19.9100842 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1924881509 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000235 -0.001020 -0.000588 Rot= 1.000000 0.000085 0.000000 -0.000213 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8579657653 A.U. after 6 cycles NFock= 6 Conv=0.26D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000350574 -0.001960522 -0.000795209 2 6 -0.000357023 0.003177650 0.000822082 3 6 -0.000307976 -0.003177655 0.000841593 4 1 0.000294303 0.001960591 -0.000817844 5 1 -0.000006006 0.000052197 -0.000182640 6 1 -0.000010059 -0.000088202 0.000146987 7 1 0.000130243 -0.000052202 -0.000128209 8 1 -0.000094055 0.000088142 0.000113240 ------------------------------------------------------------------- Cartesian Forces: Max 0.003177655 RMS 0.001138911 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001736946 RMS 0.000516270 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 626 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01384 0.05288 0.05360 0.05430 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16062 0.16738 Eigenvalues --- 0.28299 0.34635 0.34636 0.34636 0.34636 Eigenvalues --- 0.34640 0.355851000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.39281882D-06 EMin= 1.38361929D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00273362 RMS(Int)= 0.00000599 Iteration 2 RMS(Cart)= 0.00000586 RMS(Int)= 0.00000134 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000134 Iteration 1 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06460 -0.00001 0.00000 -0.00002 -0.00002 2.06458 R2 2.89100 0.00002 0.00000 0.00017 0.00017 2.89116 R3 2.06562 0.00009 0.00000 0.00002 0.00002 2.06564 R4 2.06390 -0.00008 0.00000 -0.00004 -0.00004 2.06385 R5 2.06460 -0.00001 0.00000 -0.00002 -0.00002 2.06458 R6 2.06562 0.00009 0.00000 0.00002 0.00002 2.06564 R7 2.06390 -0.00008 0.00000 -0.00004 -0.00004 2.06385 A1 1.94345 -0.00003 0.00000 0.00003 0.00003 1.94348 A2 1.86214 0.00061 0.00000 0.00251 0.00251 1.86465 A3 1.88979 -0.00058 0.00000 -0.00253 -0.00253 1.88726 A4 1.93832 0.00040 0.00000 0.00145 0.00145 1.93978 A5 1.95059 -0.00036 0.00000 -0.00133 -0.00133 1.94926 A6 1.87581 -0.00001 0.00000 -0.00006 -0.00005 1.87575 A7 1.94345 -0.00003 0.00000 0.00003 0.00003 1.94348 A8 1.93832 0.00040 0.00000 0.00145 0.00145 1.93977 A9 1.95060 -0.00036 0.00000 -0.00133 -0.00133 1.94927 A10 1.86214 0.00061 0.00000 0.00251 0.00251 1.86465 A11 1.88979 -0.00058 0.00000 -0.00253 -0.00253 1.88726 A12 1.87580 -0.00001 0.00000 -0.00006 -0.00005 1.87575 D1 -0.82904 -0.00174 0.00000 0.00000 0.00000 -0.82903 D2 1.24354 -0.00073 0.00000 0.00413 0.00413 1.24767 D3 -2.94505 -0.00072 0.00000 0.00415 0.00415 -2.94089 D4 1.24355 -0.00073 0.00000 0.00413 0.00413 1.24768 D5 -2.96706 0.00027 0.00000 0.00826 0.00826 -2.95880 D6 -0.87246 0.00028 0.00000 0.00828 0.00828 -0.86418 D7 -2.94504 -0.00072 0.00000 0.00415 0.00415 -2.94089 D8 -0.87246 0.00028 0.00000 0.00828 0.00828 -0.86418 D9 1.22213 0.00029 0.00000 0.00831 0.00831 1.23044 Item Value Threshold Converged? Maximum Force 0.000123 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.006508 0.001800 NO RMS Displacement 0.002734 0.001200 NO Predicted change in Energy=-2.688477D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.706615 -0.414934 1.809520 2 6 0 0.006789 -0.003373 1.091683 3 6 0 1.427417 0.003376 1.659557 4 1 0 1.449427 0.414933 2.671364 5 1 0 -0.328903 1.010145 0.857285 6 1 0 -0.057894 -0.590861 0.173286 7 1 0 1.832183 -1.010144 1.721146 8 1 0 2.107357 0.590859 1.038811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092528 0.000000 3 C 2.179808 1.529939 0.000000 4 H 2.465759 2.179811 1.092528 0.000000 5 H 1.755069 1.093092 2.177587 2.609142 0.000000 6 H 1.768912 1.092144 2.183636 3.086103 1.761965 7 H 2.609133 2.177584 1.093092 1.755067 3.081901 8 H 3.086106 2.183642 1.092145 1.768913 2.478732 6 7 8 6 H 0.000000 7 H 2.478721 0.000000 8 H 2.614174 1.761963 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7575819 19.9455333 19.9119370 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1913731674 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000210 0.000893 0.000527 Rot= 1.000000 -0.000075 -0.000000 0.000186 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8579684578 A.U. after 5 cycles NFock= 5 Conv=0.72D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000288868 -0.001718311 -0.000698356 2 6 -0.000294164 0.002613449 0.000696107 3 6 -0.000266703 -0.002613458 0.000706998 4 1 0.000272253 0.001718384 -0.000705140 5 1 0.000000400 -0.000000015 -0.000000020 6 1 0.000000076 -0.000000409 0.000000555 7 1 -0.000000272 0.000000010 -0.000000325 8 1 -0.000000456 0.000000351 0.000000180 ------------------------------------------------------------------- Cartesian Forces: Max 0.002613458 RMS 0.000954164 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001483404 RMS 0.000437319 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 626 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.69D-06 DEPred=-2.69D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.94D-02 DXNew= 5.0454D-01 5.8187D-02 Trust test= 1.00D+00 RLast= 1.94D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01381 0.05302 0.05359 0.05416 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16062 0.16737 Eigenvalues --- 0.28298 0.34635 0.34636 0.34636 0.34636 Eigenvalues --- 0.34639 0.355861000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.38102922D-02 Quartic linear search produced a step of 0.00094. Iteration 1 RMS(Cart)= 0.00000747 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06458 -0.00000 -0.00000 -0.00000 -0.00000 2.06458 R2 2.89116 0.00000 0.00000 0.00000 0.00000 2.89117 R3 2.06564 -0.00000 0.00000 -0.00000 -0.00000 2.06564 R4 2.06385 -0.00000 -0.00000 -0.00000 -0.00000 2.06385 R5 2.06458 -0.00000 -0.00000 -0.00000 -0.00000 2.06458 R6 2.06564 -0.00000 0.00000 -0.00000 -0.00000 2.06564 R7 2.06385 -0.00000 -0.00000 -0.00000 -0.00000 2.06385 A1 1.94348 -0.00001 0.00000 -0.00001 -0.00001 1.94346 A2 1.86465 0.00051 0.00000 0.00000 0.00000 1.86465 A3 1.88726 -0.00049 -0.00000 0.00000 0.00000 1.88726 A4 1.93978 0.00027 0.00000 0.00000 0.00000 1.93978 A5 1.94926 -0.00026 -0.00000 0.00000 0.00000 1.94926 A6 1.87575 0.00000 -0.00000 0.00001 0.00001 1.87576 A7 1.94348 -0.00001 0.00000 -0.00001 -0.00001 1.94347 A8 1.93977 0.00027 0.00000 0.00000 0.00000 1.93977 A9 1.94927 -0.00026 -0.00000 0.00000 0.00000 1.94927 A10 1.86465 0.00051 0.00000 0.00000 0.00000 1.86465 A11 1.88726 -0.00049 -0.00000 0.00000 0.00000 1.88726 A12 1.87575 0.00000 -0.00000 0.00001 0.00001 1.87576 D1 -0.82903 -0.00148 0.00000 0.00000 0.00000 -0.82903 D2 1.24767 -0.00067 0.00000 -0.00001 -0.00000 1.24767 D3 -2.94089 -0.00067 0.00000 0.00000 0.00001 -2.94089 D4 1.24768 -0.00067 0.00000 -0.00001 -0.00000 1.24768 D5 -2.95880 0.00013 0.00001 -0.00001 -0.00000 -2.95880 D6 -0.86418 0.00014 0.00001 -0.00000 0.00001 -0.86418 D7 -2.94089 -0.00067 0.00000 0.00000 0.00001 -2.94088 D8 -0.86418 0.00014 0.00001 -0.00000 0.00001 -0.86417 D9 1.23044 0.00015 0.00001 0.00001 0.00002 1.23045 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000024 0.001800 YES RMS Displacement 0.000008 0.001200 YES Predicted change in Energy=-4.621855D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0925 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5299 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0931 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0921 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0925 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0931 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0921 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.3531 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.8365 -DE/DX = 0.0005 ! ! A3 A(1,2,6) 108.1318 -DE/DX = -0.0005 ! ! A4 A(3,2,5) 111.141 -DE/DX = 0.0003 ! ! A5 A(3,2,6) 111.6843 -DE/DX = -0.0003 ! ! A6 A(5,2,6) 107.4728 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.3533 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.1408 -DE/DX = 0.0003 ! ! A9 A(2,3,8) 111.6847 -DE/DX = -0.0003 ! ! A10 A(4,3,7) 106.8363 -DE/DX = 0.0005 ! ! A11 A(4,3,8) 108.1318 -DE/DX = -0.0005 ! ! A12 A(7,3,8) 107.4725 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -47.5002 -DE/DX = -0.0015 ! ! D2 D(1,2,3,7) 71.4864 -DE/DX = -0.0007 ! ! D3 D(1,2,3,8) -168.5009 -DE/DX = -0.0007 ! ! D4 D(5,2,3,4) 71.4867 -DE/DX = -0.0007 ! ! D5 D(5,2,3,7) -169.5267 -DE/DX = 0.0001 ! ! D6 D(5,2,3,8) -49.514 -DE/DX = 0.0001 ! ! D7 D(6,2,3,4) -168.5004 -DE/DX = -0.0007 ! ! D8 D(6,2,3,7) -49.5138 -DE/DX = 0.0001 ! ! D9 D(6,2,3,8) 70.4989 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00071093 RMS(Int)= 0.00126622 Iteration 2 RMS(Cart)= 0.00000149 RMS(Int)= 0.00126622 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126622 Iteration 1 RMS(Cart)= 0.00041853 RMS(Int)= 0.00074570 Iteration 2 RMS(Cart)= 0.00024649 RMS(Int)= 0.00083106 Iteration 3 RMS(Cart)= 0.00014518 RMS(Int)= 0.00094655 Iteration 4 RMS(Cart)= 0.00008551 RMS(Int)= 0.00102986 Iteration 5 RMS(Cart)= 0.00005037 RMS(Int)= 0.00108294 Iteration 6 RMS(Cart)= 0.00002967 RMS(Int)= 0.00111539 Iteration 7 RMS(Cart)= 0.00001748 RMS(Int)= 0.00113488 Iteration 8 RMS(Cart)= 0.00001030 RMS(Int)= 0.00114648 Iteration 9 RMS(Cart)= 0.00000606 RMS(Int)= 0.00115335 Iteration 10 RMS(Cart)= 0.00000357 RMS(Int)= 0.00115741 Iteration 11 RMS(Cart)= 0.00000210 RMS(Int)= 0.00115981 Iteration 12 RMS(Cart)= 0.00000124 RMS(Int)= 0.00116122 Iteration 13 RMS(Cart)= 0.00000073 RMS(Int)= 0.00116206 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.706530 -0.412528 1.810823 2 6 0 0.007015 -0.004468 1.091130 3 6 0 1.427635 0.004471 1.659000 4 1 0 1.448468 0.412527 2.672250 5 1 0 -0.328677 1.009135 0.857105 6 1 0 -0.058457 -0.591827 0.172706 7 1 0 1.832143 -1.009134 1.720860 8 1 0 2.108164 0.591826 1.038778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092528 0.000000 3 C 2.179817 1.529941 0.000000 4 H 2.463086 2.179820 1.092528 0.000000 5 H 1.753134 1.093092 2.176469 2.609394 0.000000 6 H 1.770755 1.092144 2.184745 3.086627 1.761960 7 H 2.609386 2.176467 1.093092 1.753131 3.080362 8 H 3.086630 2.184751 1.092145 1.770755 2.478982 6 7 8 6 H 0.000000 7 H 2.478970 0.000000 8 H 2.616364 1.761958 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7588562 19.9499455 19.9074046 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1914194614 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000233 -0.001022 -0.000583 Rot= 1.000000 0.000085 0.000000 -0.000213 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8579337152 A.U. after 6 cycles NFock= 6 Conv=0.26D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000357688 -0.002025391 -0.000811904 2 6 -0.000365107 0.003276422 0.000838379 3 6 -0.000313355 -0.003276427 0.000858969 4 1 0.000300656 0.002025457 -0.000834836 5 1 -0.000005922 0.000051542 -0.000182928 6 1 -0.000010151 -0.000087693 0.000147280 7 1 0.000130380 -0.000051547 -0.000128478 8 1 -0.000094190 0.000087638 0.000113518 ------------------------------------------------------------------- Cartesian Forces: Max 0.003276427 RMS 0.001173537 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001789686 RMS 0.000531685 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 627 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01381 0.05285 0.05359 0.05432 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16061 0.16738 Eigenvalues --- 0.28298 0.34635 0.34636 0.34636 0.34636 Eigenvalues --- 0.34639 0.355861000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.40663378D-06 EMin= 1.38124891D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00273901 RMS(Int)= 0.00000601 Iteration 2 RMS(Cart)= 0.00000589 RMS(Int)= 0.00000134 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000134 Iteration 1 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06458 -0.00001 0.00000 -0.00002 -0.00002 2.06456 R2 2.89117 0.00002 0.00000 0.00017 0.00017 2.89134 R3 2.06564 0.00009 0.00000 0.00002 0.00002 2.06566 R4 2.06385 -0.00008 0.00000 -0.00004 -0.00004 2.06381 R5 2.06458 -0.00001 0.00000 -0.00002 -0.00002 2.06456 R6 2.06564 0.00009 0.00000 0.00002 0.00002 2.06566 R7 2.06385 -0.00008 0.00000 -0.00004 -0.00004 2.06381 A1 1.94349 -0.00003 0.00000 0.00004 0.00003 1.94352 A2 1.86168 0.00062 0.00000 0.00251 0.00251 1.86419 A3 1.89013 -0.00059 0.00000 -0.00253 -0.00254 1.88760 A4 1.93821 0.00041 0.00000 0.00146 0.00146 1.93967 A5 1.95082 -0.00037 0.00000 -0.00133 -0.00133 1.94948 A6 1.87575 -0.00001 0.00000 -0.00006 -0.00006 1.87569 A7 1.94349 -0.00003 0.00000 0.00004 0.00003 1.94352 A8 1.93821 0.00041 0.00000 0.00146 0.00146 1.93967 A9 1.95082 -0.00037 0.00000 -0.00133 -0.00133 1.94949 A10 1.86168 0.00062 0.00000 0.00251 0.00251 1.86419 A11 1.89013 -0.00059 0.00000 -0.00253 -0.00254 1.88760 A12 1.87574 -0.00001 0.00000 -0.00006 -0.00006 1.87569 D1 -0.82031 -0.00179 0.00000 0.00000 0.00000 -0.82031 D2 1.25164 -0.00076 0.00000 0.00414 0.00414 1.25578 D3 -2.93695 -0.00074 0.00000 0.00416 0.00416 -2.93279 D4 1.25164 -0.00076 0.00000 0.00414 0.00414 1.25578 D5 -2.95959 0.00027 0.00000 0.00828 0.00828 -2.95131 D6 -0.86500 0.00029 0.00000 0.00830 0.00830 -0.85670 D7 -2.93695 -0.00074 0.00000 0.00416 0.00416 -2.93278 D8 -0.86500 0.00029 0.00000 0.00830 0.00830 -0.85670 D9 1.22960 0.00030 0.00000 0.00833 0.00832 1.23792 Item Value Threshold Converged? Maximum Force 0.000123 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.006524 0.001800 NO RMS Displacement 0.002739 0.001200 NO Predicted change in Energy=-2.695101D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.707272 -0.411061 1.811083 2 6 0 0.006768 -0.003508 1.091610 3 6 0 1.427483 0.003511 1.659518 4 1 0 1.448827 0.411060 2.672950 5 1 0 -0.327580 1.009636 0.853652 6 1 0 -0.058860 -0.594099 0.175300 7 1 0 1.833728 -1.009634 1.717602 8 1 0 2.106668 0.594097 1.040935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092517 0.000000 3 C 2.179913 1.530033 0.000000 4 H 2.463221 2.179916 1.092518 0.000000 5 H 1.754770 1.093102 2.177602 2.612232 0.000000 6 H 1.769103 1.092121 2.183863 3.085728 1.761913 7 H 2.612223 2.177599 1.093102 1.754768 3.081414 8 H 3.085731 2.183869 1.092121 1.769104 2.476552 6 7 8 6 H 0.000000 7 H 2.476540 0.000000 8 H 2.617374 1.761911 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7622425 19.9436815 19.9091552 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1902615814 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000209 0.000896 0.000524 Rot= 1.000000 -0.000075 -0.000000 0.000187 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8579364145 A.U. after 5 cycles NFock= 5 Conv=0.73D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000296429 -0.001782030 -0.000715528 2 6 -0.000302029 0.002710367 0.000713140 3 6 -0.000272747 -0.002710376 0.000724761 4 1 0.000278609 0.001782098 -0.000722789 5 1 0.000000414 -0.000000005 -0.000000008 6 1 0.000000091 -0.000000433 0.000000568 7 1 -0.000000289 0.000000000 -0.000000329 8 1 -0.000000477 0.000000379 0.000000184 ------------------------------------------------------------------- Cartesian Forces: Max 0.002710376 RMS 0.000988330 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001535494 RMS 0.000452667 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 627 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.70D-06 DEPred=-2.70D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.94D-02 DXNew= 5.0454D-01 5.8317D-02 Trust test= 1.00D+00 RLast= 1.94D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01379 0.05300 0.05359 0.05417 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16060 0.16738 Eigenvalues --- 0.28297 0.34635 0.34636 0.34636 0.34636 Eigenvalues --- 0.34639 0.355871000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.37857201D-02 Quartic linear search produced a step of 0.00096. Iteration 1 RMS(Cart)= 0.00000778 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06456 -0.00000 -0.00000 -0.00000 -0.00000 2.06456 R2 2.89134 0.00000 0.00000 0.00000 0.00000 2.89135 R3 2.06566 -0.00000 0.00000 -0.00000 -0.00000 2.06566 R4 2.06381 -0.00000 -0.00000 -0.00000 -0.00000 2.06381 R5 2.06456 -0.00000 -0.00000 -0.00000 -0.00000 2.06456 R6 2.06566 -0.00000 0.00000 -0.00000 -0.00000 2.06566 R7 2.06381 -0.00000 -0.00000 -0.00000 -0.00000 2.06381 A1 1.94352 -0.00001 0.00000 -0.00002 -0.00002 1.94350 A2 1.86419 0.00052 0.00000 0.00000 0.00001 1.86420 A3 1.88760 -0.00051 -0.00000 0.00000 0.00000 1.88760 A4 1.93967 0.00028 0.00000 0.00000 0.00000 1.93967 A5 1.94948 -0.00027 -0.00000 0.00000 0.00000 1.94948 A6 1.87569 0.00000 -0.00000 0.00001 0.00001 1.87570 A7 1.94352 -0.00001 0.00000 -0.00002 -0.00002 1.94351 A8 1.93967 0.00028 0.00000 0.00000 0.00000 1.93967 A9 1.94949 -0.00027 -0.00000 0.00000 0.00000 1.94949 A10 1.86419 0.00052 0.00000 0.00000 0.00001 1.86419 A11 1.88760 -0.00051 -0.00000 0.00000 0.00000 1.88760 A12 1.87569 0.00000 -0.00000 0.00001 0.00001 1.87569 D1 -0.82031 -0.00154 0.00000 0.00000 0.00000 -0.82031 D2 1.25578 -0.00070 0.00000 -0.00001 -0.00000 1.25578 D3 -2.93279 -0.00069 0.00000 0.00000 0.00001 -2.93278 D4 1.25578 -0.00070 0.00000 -0.00001 -0.00000 1.25578 D5 -2.95131 0.00014 0.00001 -0.00001 -0.00000 -2.95132 D6 -0.85670 0.00015 0.00001 -0.00000 0.00001 -0.85669 D7 -2.93278 -0.00069 0.00000 0.00000 0.00001 -2.93277 D8 -0.85670 0.00015 0.00001 -0.00000 0.00001 -0.85669 D9 1.23792 0.00015 0.00001 0.00001 0.00002 1.23794 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000025 0.001800 YES RMS Displacement 0.000008 0.001200 YES Predicted change in Energy=-4.784696D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0925 -DE/DX = 0.0 ! ! R2 R(2,3) 1.53 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0931 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0921 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0925 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0931 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0921 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.3555 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.8103 -DE/DX = 0.0005 ! ! A3 A(1,2,6) 108.1513 -DE/DX = -0.0005 ! ! A4 A(3,2,5) 111.1349 -DE/DX = 0.0003 ! ! A5 A(3,2,6) 111.6972 -DE/DX = -0.0003 ! ! A6 A(5,2,6) 107.4691 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.3557 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.1347 -DE/DX = 0.0003 ! ! A9 A(2,3,8) 111.6976 -DE/DX = -0.0003 ! ! A10 A(4,3,7) 106.81 -DE/DX = 0.0005 ! ! A11 A(4,3,8) 108.1513 -DE/DX = -0.0005 ! ! A12 A(7,3,8) 107.4689 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -47.0002 -DE/DX = -0.0015 ! ! D2 D(1,2,3,7) 71.9508 -DE/DX = -0.0007 ! ! D3 D(1,2,3,8) -168.0365 -DE/DX = -0.0007 ! ! D4 D(5,2,3,4) 71.9511 -DE/DX = -0.0007 ! ! D5 D(5,2,3,7) -169.0979 -DE/DX = 0.0001 ! ! D6 D(5,2,3,8) -49.0852 -DE/DX = 0.0001 ! ! D7 D(6,2,3,4) -168.0361 -DE/DX = -0.0007 ! ! D8 D(6,2,3,7) -49.0851 -DE/DX = 0.0001 ! ! D9 D(6,2,3,8) 70.9276 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00071031 RMS(Int)= 0.00126620 Iteration 2 RMS(Cart)= 0.00000149 RMS(Int)= 0.00126620 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126620 Iteration 1 RMS(Cart)= 0.00041815 RMS(Int)= 0.00074567 Iteration 2 RMS(Cart)= 0.00024626 RMS(Int)= 0.00083103 Iteration 3 RMS(Cart)= 0.00014504 RMS(Int)= 0.00094651 Iteration 4 RMS(Cart)= 0.00008543 RMS(Int)= 0.00102981 Iteration 5 RMS(Cart)= 0.00005032 RMS(Int)= 0.00108289 Iteration 6 RMS(Cart)= 0.00002964 RMS(Int)= 0.00111533 Iteration 7 RMS(Cart)= 0.00001746 RMS(Int)= 0.00113481 Iteration 8 RMS(Cart)= 0.00001028 RMS(Int)= 0.00114641 Iteration 9 RMS(Cart)= 0.00000606 RMS(Int)= 0.00115328 Iteration 10 RMS(Cart)= 0.00000357 RMS(Int)= 0.00115734 Iteration 11 RMS(Cart)= 0.00000210 RMS(Int)= 0.00115974 Iteration 12 RMS(Cart)= 0.00000124 RMS(Int)= 0.00116115 Iteration 13 RMS(Cart)= 0.00000073 RMS(Int)= 0.00116198 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.707189 -0.408651 1.812372 2 6 0 0.006992 -0.004606 1.091062 3 6 0 1.427698 0.004609 1.658967 4 1 0 1.447877 0.408650 2.673826 5 1 0 -0.327357 1.008624 0.853475 6 1 0 -0.059418 -0.595068 0.174726 7 1 0 1.833689 -1.008623 1.717320 8 1 0 2.107469 0.595066 1.040904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092518 0.000000 3 C 2.179922 1.530035 0.000000 4 H 2.460567 2.179925 1.092518 0.000000 5 H 1.752834 1.093102 2.176484 2.612490 0.000000 6 H 1.770945 1.092121 2.184971 3.086242 1.761908 7 H 2.612481 2.176481 1.093102 1.752831 3.079875 8 H 3.086245 2.184977 1.092121 1.770945 2.476800 6 7 8 6 H 0.000000 7 H 2.476788 0.000000 8 H 2.619557 1.761906 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7635494 19.9480563 19.9046612 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1903105035 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000231 -0.001024 -0.000577 Rot= 1.000000 0.000085 0.000000 -0.000214 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8579005692 A.U. after 6 cycles NFock= 6 Conv=0.25D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000364459 -0.002089502 -0.000827702 2 6 -0.000372849 0.003374053 0.000853776 3 6 -0.000318361 -0.003374060 0.000875459 4 1 0.000306639 0.002089565 -0.000850940 5 1 -0.000005834 0.000050883 -0.000183215 6 1 -0.000010240 -0.000087186 0.000147573 7 1 0.000130514 -0.000050888 -0.000128749 8 1 -0.000094327 0.000087135 0.000113797 ------------------------------------------------------------------- Cartesian Forces: Max 0.003374060 RMS 0.001207682 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001841609 RMS 0.000546866 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 628 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01379 0.05283 0.05358 0.05433 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16060 0.16738 Eigenvalues --- 0.28297 0.34635 0.34636 0.34636 0.34636 Eigenvalues --- 0.34639 0.355871000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.42101874D-06 EMin= 1.37878768D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00274465 RMS(Int)= 0.00000603 Iteration 2 RMS(Cart)= 0.00000591 RMS(Int)= 0.00000135 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000135 Iteration 1 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06456 -0.00001 0.00000 -0.00002 -0.00002 2.06454 R2 2.89135 0.00002 0.00000 0.00018 0.00018 2.89153 R3 2.06566 0.00009 0.00000 0.00002 0.00002 2.06568 R4 2.06381 -0.00008 0.00000 -0.00004 -0.00004 2.06377 R5 2.06456 -0.00001 0.00000 -0.00002 -0.00002 2.06454 R6 2.06566 0.00009 0.00000 0.00002 0.00002 2.06568 R7 2.06381 -0.00008 0.00000 -0.00004 -0.00004 2.06377 A1 1.94353 -0.00003 0.00000 0.00004 0.00004 1.94356 A2 1.86122 0.00064 0.00000 0.00252 0.00252 1.86374 A3 1.89047 -0.00061 0.00000 -0.00254 -0.00254 1.88793 A4 1.93811 0.00042 0.00000 0.00146 0.00146 1.93957 A5 1.95104 -0.00038 0.00000 -0.00133 -0.00133 1.94971 A6 1.87568 -0.00001 0.00000 -0.00006 -0.00006 1.87562 A7 1.94353 -0.00003 0.00000 0.00004 0.00004 1.94357 A8 1.93810 0.00042 0.00000 0.00146 0.00146 1.93956 A9 1.95105 -0.00038 0.00000 -0.00133 -0.00133 1.94972 A10 1.86122 0.00064 0.00000 0.00252 0.00252 1.86373 A11 1.89047 -0.00061 0.00000 -0.00254 -0.00254 1.88793 A12 1.87568 -0.00001 0.00000 -0.00006 -0.00006 1.87562 D1 -0.81158 -0.00184 0.00000 0.00000 0.00000 -0.81158 D2 1.25974 -0.00078 0.00000 0.00415 0.00415 1.26389 D3 -2.92885 -0.00077 0.00000 0.00417 0.00417 -2.92468 D4 1.25975 -0.00078 0.00000 0.00415 0.00415 1.26390 D5 -2.95211 0.00028 0.00000 0.00830 0.00830 -2.94381 D6 -0.85752 0.00029 0.00000 0.00832 0.00832 -0.84920 D7 -2.92884 -0.00077 0.00000 0.00417 0.00417 -2.92467 D8 -0.85751 0.00029 0.00000 0.00832 0.00832 -0.84919 D9 1.23708 0.00031 0.00000 0.00834 0.00834 1.24542 Item Value Threshold Converged? Maximum Force 0.000123 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.006541 0.001800 NO RMS Displacement 0.002745 0.001200 NO Predicted change in Energy=-2.702014D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.707931 -0.407178 1.812628 2 6 0 0.006744 -0.003642 1.091539 3 6 0 1.427549 0.003645 1.659483 4 1 0 1.448238 0.407177 2.674523 5 1 0 -0.326257 1.009111 0.850013 6 1 0 -0.059833 -0.597334 0.177332 7 1 0 1.835278 -1.009110 1.714054 8 1 0 2.105973 0.597332 1.043078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092507 0.000000 3 C 2.180024 1.530131 0.000000 4 H 2.460712 2.180027 1.092507 0.000000 5 H 1.754473 1.093112 2.177623 2.615338 0.000000 6 H 1.769289 1.092098 2.184091 3.085334 1.761859 7 H 2.615329 2.177620 1.093112 1.754471 3.080912 8 H 3.085337 2.184097 1.092098 1.769289 2.474385 6 7 8 6 H 0.000000 7 H 2.474373 0.000000 8 H 2.620584 1.761857 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7670652 19.9417277 19.9063104 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1891101915 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000208 0.000900 0.000522 Rot= 1.000000 -0.000075 -0.000000 0.000188 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8579032756 A.U. after 5 cycles NFock= 5 Conv=0.75D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000303645 -0.001844959 -0.000731799 2 6 -0.000309556 0.002806090 0.000729269 3 6 -0.000278413 -0.002806100 0.000741636 4 1 0.000284594 0.001845023 -0.000739546 5 1 0.000000427 0.000000004 0.000000004 6 1 0.000000106 -0.000000457 0.000000581 7 1 -0.000000305 -0.000000009 -0.000000333 8 1 -0.000000497 0.000000409 0.000000188 ------------------------------------------------------------------- Cartesian Forces: Max 0.002806100 RMS 0.001021991 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001586740 RMS 0.000467764 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 628 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.71D-06 DEPred=-2.70D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.95D-02 DXNew= 5.0454D-01 5.8452D-02 Trust test= 1.00D+00 RLast= 1.95D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01376 0.05297 0.05358 0.05418 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16059 0.16738 Eigenvalues --- 0.28297 0.34635 0.34636 0.34636 0.34636 Eigenvalues --- 0.34639 0.355881000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.37602524D-02 Quartic linear search produced a step of 0.00098. Iteration 1 RMS(Cart)= 0.00000809 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06454 -0.00000 -0.00000 -0.00000 -0.00000 2.06454 R2 2.89153 0.00000 0.00000 0.00000 0.00000 2.89153 R3 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R4 2.06377 -0.00000 -0.00000 -0.00000 -0.00000 2.06377 R5 2.06454 -0.00000 -0.00000 -0.00000 -0.00000 2.06454 R6 2.06568 -0.00000 0.00000 -0.00000 -0.00000 2.06568 R7 2.06377 -0.00000 -0.00000 -0.00000 -0.00000 2.06377 A1 1.94356 -0.00001 0.00000 -0.00002 -0.00002 1.94355 A2 1.86374 0.00054 0.00000 0.00000 0.00001 1.86374 A3 1.88793 -0.00052 -0.00000 0.00000 0.00000 1.88793 A4 1.93957 0.00028 0.00000 0.00000 0.00000 1.93957 A5 1.94971 -0.00028 -0.00000 0.00000 0.00000 1.94971 A6 1.87562 0.00000 -0.00000 0.00001 0.00001 1.87563 A7 1.94357 -0.00001 0.00000 -0.00002 -0.00002 1.94355 A8 1.93956 0.00028 0.00000 0.00000 0.00000 1.93957 A9 1.94972 -0.00028 -0.00000 0.00000 0.00000 1.94972 A10 1.86373 0.00054 0.00000 0.00000 0.00001 1.86374 A11 1.88793 -0.00052 -0.00000 0.00000 0.00000 1.88793 A12 1.87562 0.00000 -0.00000 0.00001 0.00001 1.87563 D1 -0.81158 -0.00159 0.00000 0.00000 0.00000 -0.81158 D2 1.26389 -0.00072 0.00000 -0.00001 -0.00000 1.26389 D3 -2.92468 -0.00072 0.00000 0.00000 0.00001 -2.92467 D4 1.26390 -0.00072 0.00000 -0.00001 -0.00000 1.26390 D5 -2.94381 0.00014 0.00001 -0.00001 -0.00000 -2.94381 D6 -0.84920 0.00015 0.00001 -0.00000 0.00001 -0.84919 D7 -2.92467 -0.00072 0.00000 0.00000 0.00001 -2.92466 D8 -0.84919 0.00015 0.00001 -0.00000 0.00001 -0.84919 D9 1.24542 0.00016 0.00001 0.00001 0.00002 1.24544 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000026 0.001800 YES RMS Displacement 0.000008 0.001200 YES Predicted change in Energy=-4.944787D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0925 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5301 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0931 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0921 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0925 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0931 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0921 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.358 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.7842 -DE/DX = 0.0005 ! ! A3 A(1,2,6) 108.1703 -DE/DX = -0.0005 ! ! A4 A(3,2,5) 111.1291 -DE/DX = 0.0003 ! ! A5 A(3,2,6) 111.71 -DE/DX = -0.0003 ! ! A6 A(5,2,6) 107.4653 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.3582 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.1288 -DE/DX = 0.0003 ! ! A9 A(2,3,8) 111.7105 -DE/DX = -0.0003 ! ! A10 A(4,3,7) 106.784 -DE/DX = 0.0005 ! ! A11 A(4,3,8) 108.1703 -DE/DX = -0.0005 ! ! A12 A(7,3,8) 107.4651 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -46.5002 -DE/DX = -0.0016 ! ! D2 D(1,2,3,7) 72.4158 -DE/DX = -0.0007 ! ! D3 D(1,2,3,8) -167.5717 -DE/DX = -0.0007 ! ! D4 D(5,2,3,4) 72.4162 -DE/DX = -0.0007 ! ! D5 D(5,2,3,7) -168.6679 -DE/DX = 0.0001 ! ! D6 D(5,2,3,8) -48.6553 -DE/DX = 0.0002 ! ! D7 D(6,2,3,4) -167.5712 -DE/DX = -0.0007 ! ! D8 D(6,2,3,7) -48.6552 -DE/DX = 0.0002 ! ! D9 D(6,2,3,8) 71.3573 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00070969 RMS(Int)= 0.00126619 Iteration 2 RMS(Cart)= 0.00000149 RMS(Int)= 0.00126618 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126618 Iteration 1 RMS(Cart)= 0.00041778 RMS(Int)= 0.00074564 Iteration 2 RMS(Cart)= 0.00024604 RMS(Int)= 0.00083099 Iteration 3 RMS(Cart)= 0.00014491 RMS(Int)= 0.00094646 Iteration 4 RMS(Cart)= 0.00008535 RMS(Int)= 0.00102975 Iteration 5 RMS(Cart)= 0.00005027 RMS(Int)= 0.00108283 Iteration 6 RMS(Cart)= 0.00002961 RMS(Int)= 0.00111527 Iteration 7 RMS(Cart)= 0.00001744 RMS(Int)= 0.00113474 Iteration 8 RMS(Cart)= 0.00001027 RMS(Int)= 0.00114634 Iteration 9 RMS(Cart)= 0.00000605 RMS(Int)= 0.00115321 Iteration 10 RMS(Cart)= 0.00000356 RMS(Int)= 0.00115727 Iteration 11 RMS(Cart)= 0.00000210 RMS(Int)= 0.00115966 Iteration 12 RMS(Cart)= 0.00000124 RMS(Int)= 0.00116108 Iteration 13 RMS(Cart)= 0.00000073 RMS(Int)= 0.00116191 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.707847 -0.404764 1.813904 2 6 0 0.006966 -0.004741 1.090997 3 6 0 1.427762 0.004745 1.658937 4 1 0 1.447298 0.404763 2.675390 5 1 0 -0.326037 1.008098 0.849838 6 1 0 -0.060387 -0.598305 0.176763 7 1 0 1.835239 -1.008097 1.713775 8 1 0 2.106766 0.598303 1.043047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092507 0.000000 3 C 2.180032 1.530133 0.000000 4 H 2.458077 2.180035 1.092508 0.000000 5 H 1.752536 1.093111 2.176504 2.615602 0.000000 6 H 1.771129 1.092098 2.185199 3.085838 1.761854 7 H 2.615593 2.176501 1.093111 1.752533 3.079374 8 H 3.085841 2.185205 1.092098 1.771129 2.474630 6 7 8 6 H 0.000000 7 H 2.474618 0.000000 8 H 2.622760 1.761852 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7684040 19.9460650 19.9018550 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1891617090 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000229 -0.001026 -0.000571 Rot= 1.000000 0.000086 0.000000 -0.000214 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8578663457 A.U. after 6 cycles NFock= 6 Conv=0.25D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000370884 -0.002152810 -0.000842598 2 6 -0.000380245 0.003470475 0.000868271 3 6 -0.000322996 -0.003470482 0.000891057 4 1 0.000312250 0.002152869 -0.000866153 5 1 -0.000005742 0.000050218 -0.000183499 6 1 -0.000010329 -0.000086680 0.000147866 7 1 0.000130643 -0.000050224 -0.000129021 8 1 -0.000094466 0.000086634 0.000114077 ------------------------------------------------------------------- Cartesian Forces: Max 0.003470482 RMS 0.001241325 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001892682 RMS 0.000561804 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 629 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01376 0.05280 0.05357 0.05435 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16058 0.16738 Eigenvalues --- 0.28297 0.34635 0.34636 0.34636 0.34636 Eigenvalues --- 0.34639 0.355881000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.43597113D-06 EMin= 1.37623686D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00275053 RMS(Int)= 0.00000606 Iteration 2 RMS(Cart)= 0.00000594 RMS(Int)= 0.00000136 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000136 Iteration 1 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06454 -0.00001 0.00000 -0.00002 -0.00002 2.06452 R2 2.89153 0.00002 0.00000 0.00019 0.00019 2.89172 R3 2.06568 0.00009 0.00000 0.00002 0.00002 2.06570 R4 2.06377 -0.00008 0.00000 -0.00004 -0.00004 2.06372 R5 2.06454 -0.00001 0.00000 -0.00002 -0.00002 2.06452 R6 2.06568 0.00009 0.00000 0.00002 0.00002 2.06570 R7 2.06377 -0.00008 0.00000 -0.00004 -0.00004 2.06372 A1 1.94357 -0.00003 0.00000 0.00004 0.00004 1.94361 A2 1.86077 0.00066 0.00000 0.00252 0.00252 1.86329 A3 1.89080 -0.00063 0.00000 -0.00255 -0.00255 1.88825 A4 1.93801 0.00043 0.00000 0.00147 0.00146 1.93947 A5 1.95126 -0.00039 0.00000 -0.00133 -0.00133 1.94993 A6 1.87562 -0.00001 0.00000 -0.00006 -0.00006 1.87556 A7 1.94358 -0.00003 0.00000 0.00004 0.00004 1.94362 A8 1.93800 0.00043 0.00000 0.00147 0.00146 1.93947 A9 1.95127 -0.00039 0.00000 -0.00133 -0.00133 1.94994 A10 1.86076 0.00066 0.00000 0.00252 0.00252 1.86328 A11 1.89080 -0.00063 0.00000 -0.00255 -0.00255 1.88825 A12 1.87561 -0.00001 0.00000 -0.00006 -0.00006 1.87555 D1 -0.80286 -0.00189 0.00000 0.00000 0.00000 -0.80285 D2 1.26786 -0.00080 0.00000 0.00416 0.00416 1.27202 D3 -2.92074 -0.00079 0.00000 0.00418 0.00418 -2.91655 D4 1.26787 -0.00080 0.00000 0.00416 0.00416 1.27203 D5 -2.94460 0.00028 0.00000 0.00832 0.00832 -2.93628 D6 -0.85001 0.00030 0.00000 0.00834 0.00834 -0.84167 D7 -2.92073 -0.00079 0.00000 0.00418 0.00418 -2.91655 D8 -0.85001 0.00030 0.00000 0.00834 0.00834 -0.84167 D9 1.24458 0.00031 0.00000 0.00836 0.00836 1.25294 Item Value Threshold Converged? Maximum Force 0.000123 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.006558 0.001800 NO RMS Displacement 0.002750 0.001200 NO Predicted change in Energy=-2.709216D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.708589 -0.403285 1.814156 2 6 0 0.006718 -0.003774 1.091470 3 6 0 1.427616 0.003777 1.659451 4 1 0 1.447663 0.403284 2.676084 5 1 0 -0.324936 1.008572 0.846367 6 1 0 -0.060814 -0.600565 0.179382 7 1 0 1.836833 -1.008570 1.710502 8 1 0 2.105271 0.600564 1.045239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092496 0.000000 3 C 2.180139 1.530232 0.000000 4 H 2.458230 2.180142 1.092496 0.000000 5 H 1.754179 1.093121 2.177648 2.618462 0.000000 6 H 1.769469 1.092074 2.184321 3.084921 1.761804 7 H 2.618452 2.177645 1.093121 1.754176 3.080395 8 H 3.084924 2.184327 1.092075 1.769469 2.472230 6 7 8 6 H 0.000000 7 H 2.472218 0.000000 8 H 2.623803 1.761802 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7720478 19.9396728 19.9034039 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1879194494 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000207 0.000903 0.000519 Rot= 1.000000 -0.000075 -0.000000 0.000189 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8578690595 A.U. after 5 cycles NFock= 5 Conv=0.77D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000310513 -0.001907053 -0.000747164 2 6 -0.000316741 0.002900548 0.000744491 3 6 -0.000283702 -0.002900559 0.000757617 4 1 0.000290206 0.001907111 -0.000755408 5 1 0.000000440 0.000000014 0.000000016 6 1 0.000000122 -0.000000481 0.000000594 7 1 -0.000000321 -0.000000018 -0.000000338 8 1 -0.000000518 0.000000438 0.000000193 ------------------------------------------------------------------- Cartesian Forces: Max 0.002900559 RMS 0.001055125 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001637108 RMS 0.000482602 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 629 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.71D-06 DEPred=-2.71D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.95D-02 DXNew= 5.0454D-01 5.8592D-02 Trust test= 1.00D+00 RLast= 1.95D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01373 0.05295 0.05357 0.05420 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16058 0.16738 Eigenvalues --- 0.28296 0.34635 0.34636 0.34636 0.34636 Eigenvalues --- 0.34639 0.355891000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.37339031D-02 Quartic linear search produced a step of 0.00100. Iteration 1 RMS(Cart)= 0.00000840 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06452 -0.00000 -0.00000 -0.00000 -0.00000 2.06452 R2 2.89172 0.00000 0.00000 0.00000 0.00000 2.89172 R3 2.06570 -0.00000 0.00000 -0.00000 -0.00000 2.06570 R4 2.06372 -0.00000 -0.00000 -0.00000 -0.00000 2.06372 R5 2.06452 -0.00000 -0.00000 -0.00000 -0.00000 2.06452 R6 2.06570 -0.00000 0.00000 -0.00000 -0.00000 2.06570 R7 2.06372 -0.00000 -0.00000 -0.00000 -0.00000 2.06372 A1 1.94361 -0.00001 0.00000 -0.00002 -0.00002 1.94359 A2 1.86329 0.00056 0.00000 0.00000 0.00001 1.86329 A3 1.88825 -0.00054 -0.00000 0.00000 0.00000 1.88825 A4 1.93947 0.00029 0.00000 0.00000 0.00000 1.93947 A5 1.94993 -0.00029 -0.00000 0.00000 0.00000 1.94993 A6 1.87556 0.00000 -0.00000 0.00001 0.00001 1.87556 A7 1.94362 -0.00001 0.00000 -0.00002 -0.00002 1.94360 A8 1.93947 0.00029 0.00000 0.00000 0.00000 1.93947 A9 1.94994 -0.00029 -0.00000 0.00000 0.00000 1.94994 A10 1.86328 0.00056 0.00000 0.00000 0.00001 1.86329 A11 1.88825 -0.00054 -0.00000 0.00000 0.00000 1.88825 A12 1.87555 0.00000 -0.00000 0.00001 0.00001 1.87556 D1 -0.80285 -0.00164 0.00000 0.00000 0.00000 -0.80285 D2 1.27202 -0.00074 0.00000 -0.00001 -0.00000 1.27202 D3 -2.91655 -0.00074 0.00000 0.00000 0.00001 -2.91654 D4 1.27203 -0.00074 0.00000 -0.00001 -0.00000 1.27203 D5 -2.93628 0.00015 0.00001 -0.00001 -0.00000 -2.93629 D6 -0.84167 0.00015 0.00001 -0.00000 0.00001 -0.84167 D7 -2.91655 -0.00074 0.00000 0.00000 0.00001 -2.91654 D8 -0.84167 0.00015 0.00001 -0.00000 0.00001 -0.84166 D9 1.25294 0.00016 0.00001 0.00001 0.00002 1.25296 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000027 0.001800 YES RMS Displacement 0.000008 0.001200 YES Predicted change in Energy=-5.102013D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0925 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5302 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0931 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0921 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0925 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0931 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0921 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.3607 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.7585 -DE/DX = 0.0006 ! ! A3 A(1,2,6) 108.1889 -DE/DX = -0.0005 ! ! A4 A(3,2,5) 111.1234 -DE/DX = 0.0003 ! ! A5 A(3,2,6) 111.7228 -DE/DX = -0.0003 ! ! A6 A(5,2,6) 107.4614 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.3609 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.1232 -DE/DX = 0.0003 ! ! A9 A(2,3,8) 111.7233 -DE/DX = -0.0003 ! ! A10 A(4,3,7) 106.7582 -DE/DX = 0.0006 ! ! A11 A(4,3,8) 108.1889 -DE/DX = -0.0005 ! ! A12 A(7,3,8) 107.4612 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -46.0002 -DE/DX = -0.0016 ! ! D2 D(1,2,3,7) 72.8814 -DE/DX = -0.0007 ! ! D3 D(1,2,3,8) -167.1062 -DE/DX = -0.0007 ! ! D4 D(5,2,3,4) 72.8818 -DE/DX = -0.0007 ! ! D5 D(5,2,3,7) -168.2367 -DE/DX = 0.0001 ! ! D6 D(5,2,3,8) -48.2243 -DE/DX = 0.0002 ! ! D7 D(6,2,3,4) -167.1057 -DE/DX = -0.0007 ! ! D8 D(6,2,3,7) -48.2242 -DE/DX = 0.0002 ! ! D9 D(6,2,3,8) 71.7882 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00070907 RMS(Int)= 0.00126617 Iteration 2 RMS(Cart)= 0.00000149 RMS(Int)= 0.00126617 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126617 Iteration 1 RMS(Cart)= 0.00041740 RMS(Int)= 0.00074560 Iteration 2 RMS(Cart)= 0.00024581 RMS(Int)= 0.00083095 Iteration 3 RMS(Cart)= 0.00014477 RMS(Int)= 0.00094642 Iteration 4 RMS(Cart)= 0.00008526 RMS(Int)= 0.00102970 Iteration 5 RMS(Cart)= 0.00005022 RMS(Int)= 0.00108277 Iteration 6 RMS(Cart)= 0.00002958 RMS(Int)= 0.00111520 Iteration 7 RMS(Cart)= 0.00001742 RMS(Int)= 0.00113467 Iteration 8 RMS(Cart)= 0.00001026 RMS(Int)= 0.00114626 Iteration 9 RMS(Cart)= 0.00000604 RMS(Int)= 0.00115313 Iteration 10 RMS(Cart)= 0.00000356 RMS(Int)= 0.00115719 Iteration 11 RMS(Cart)= 0.00000210 RMS(Int)= 0.00115959 Iteration 12 RMS(Cart)= 0.00000123 RMS(Int)= 0.00116100 Iteration 13 RMS(Cart)= 0.00000073 RMS(Int)= 0.00116183 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.708507 -0.400866 1.815419 2 6 0 0.006938 -0.004875 1.090933 3 6 0 1.427826 0.004879 1.658911 4 1 0 1.446732 0.400864 2.676942 5 1 0 -0.324718 1.007557 0.846194 6 1 0 -0.061363 -0.601538 0.178818 7 1 0 1.836795 -1.007555 1.710226 8 1 0 2.106057 0.601536 1.045209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092496 0.000000 3 C 2.180147 1.530234 0.000000 4 H 2.455616 2.180150 1.092497 0.000000 5 H 1.752240 1.093120 2.176530 2.618730 0.000000 6 H 1.771307 1.092074 2.185429 3.085415 1.761799 7 H 2.618721 2.176527 1.093120 1.752237 3.078858 8 H 3.085418 2.185435 1.092075 1.771307 2.472474 6 7 8 6 H 0.000000 7 H 2.472461 0.000000 8 H 2.625972 1.761797 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7734178 19.9439721 19.8989875 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1879735287 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000226 -0.001028 -0.000566 Rot= 1.000000 0.000086 0.000000 -0.000215 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8578310640 A.U. after 6 cycles NFock= 6 Conv=0.25D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000376960 -0.002215269 -0.000856589 2 6 -0.000387292 0.003565617 0.000881860 3 6 -0.000327259 -0.003565625 0.000905759 4 1 0.000317490 0.002215322 -0.000880469 5 1 -0.000005646 0.000049549 -0.000183781 6 1 -0.000010416 -0.000086175 0.000148161 7 1 0.000130770 -0.000049554 -0.000129296 8 1 -0.000094606 0.000086134 0.000114356 ------------------------------------------------------------------- Cartesian Forces: Max 0.003565625 RMS 0.001274442 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001942874 RMS 0.000576489 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 630 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01374 0.05278 0.05357 0.05436 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16057 0.16738 Eigenvalues --- 0.28296 0.34635 0.34636 0.34636 0.34636 Eigenvalues --- 0.34639 0.355891000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.45148727D-06 EMin= 1.37359786D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00275666 RMS(Int)= 0.00000609 Iteration 2 RMS(Cart)= 0.00000596 RMS(Int)= 0.00000136 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000136 Iteration 1 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06452 -0.00001 0.00000 -0.00002 -0.00002 2.06450 R2 2.89172 0.00002 0.00000 0.00019 0.00019 2.89192 R3 2.06570 0.00009 0.00000 0.00002 0.00002 2.06571 R4 2.06372 -0.00008 0.00000 -0.00004 -0.00004 2.06368 R5 2.06452 -0.00001 0.00000 -0.00002 -0.00002 2.06450 R6 2.06570 0.00009 0.00000 0.00002 0.00002 2.06571 R7 2.06372 -0.00008 0.00000 -0.00004 -0.00004 2.06368 A1 1.94362 -0.00003 0.00000 0.00004 0.00004 1.94366 A2 1.86031 0.00068 0.00000 0.00253 0.00253 1.86284 A3 1.89112 -0.00064 0.00000 -0.00256 -0.00256 1.88857 A4 1.93791 0.00044 0.00000 0.00147 0.00147 1.93938 A5 1.95149 -0.00040 0.00000 -0.00134 -0.00134 1.95015 A6 1.87555 -0.00001 0.00000 -0.00006 -0.00006 1.87549 A7 1.94362 -0.00003 0.00000 0.00004 0.00004 1.94367 A8 1.93790 0.00044 0.00000 0.00147 0.00147 1.93937 A9 1.95150 -0.00040 0.00000 -0.00134 -0.00134 1.95016 A10 1.86031 0.00068 0.00000 0.00253 0.00253 1.86284 A11 1.89112 -0.00064 0.00000 -0.00256 -0.00256 1.88857 A12 1.87554 -0.00001 0.00000 -0.00006 -0.00006 1.87548 D1 -0.79413 -0.00194 0.00000 0.00000 0.00000 -0.79413 D2 1.27599 -0.00083 0.00000 0.00417 0.00417 1.28016 D3 -2.91261 -0.00081 0.00000 0.00419 0.00419 -2.90842 D4 1.27599 -0.00083 0.00000 0.00417 0.00417 1.28016 D5 -2.93708 0.00029 0.00000 0.00834 0.00834 -2.92874 D6 -0.84249 0.00030 0.00000 0.00836 0.00836 -0.83413 D7 -2.91260 -0.00081 0.00000 0.00419 0.00419 -2.90841 D8 -0.84249 0.00030 0.00000 0.00836 0.00836 -0.83413 D9 1.25210 0.00032 0.00000 0.00838 0.00838 1.26048 Item Value Threshold Converged? Maximum Force 0.000123 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.006576 0.001800 NO RMS Displacement 0.002757 0.001200 NO Predicted change in Energy=-2.716704D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.709249 -0.399381 1.815666 2 6 0 0.006689 -0.003904 1.091404 3 6 0 1.427682 0.003908 1.659423 4 1 0 1.447100 0.399379 2.677632 5 1 0 -0.323614 1.008017 0.842714 6 1 0 -0.061802 -0.603794 0.181449 7 1 0 1.838393 -1.008016 1.706944 8 1 0 2.104562 0.603792 1.047419 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092485 0.000000 3 C 2.180259 1.530337 0.000000 4 H 2.455777 2.180262 1.092485 0.000000 5 H 1.753886 1.093129 2.177680 2.621601 0.000000 6 H 1.769643 1.092051 2.184553 3.084489 1.761747 7 H 2.621591 2.177676 1.093129 1.753884 3.079864 8 H 3.084491 2.184559 1.092051 1.769643 2.470089 6 7 8 6 H 0.000000 7 H 2.470076 0.000000 8 H 2.627032 1.761745 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7771879 19.9375175 19.9004368 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1866898270 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000206 0.000907 0.000516 Rot= 1.000000 -0.000076 -0.000000 0.000189 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8578337854 A.U. after 5 cycles NFock= 5 Conv=0.78D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000317032 -0.001968265 -0.000761622 2 6 -0.000323581 0.002993672 0.000758803 3 6 -0.000288613 -0.002993683 0.000772702 4 1 0.000295446 0.001968316 -0.000770371 5 1 0.000000453 0.000000023 0.000000028 6 1 0.000000138 -0.000000504 0.000000606 7 1 -0.000000336 -0.000000027 -0.000000344 8 1 -0.000000539 0.000000468 0.000000197 ------------------------------------------------------------------- Cartesian Forces: Max 0.002993683 RMS 0.001087711 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001686568 RMS 0.000497171 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 630 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.72D-06 DEPred=-2.72D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.96D-02 DXNew= 5.0454D-01 5.8737D-02 Trust test= 1.00D+00 RLast= 1.96D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01371 0.05292 0.05356 0.05421 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16057 0.16738 Eigenvalues --- 0.28295 0.34635 0.34636 0.34636 0.34636 Eigenvalues --- 0.34639 0.355901000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.37066880D-02 Quartic linear search produced a step of 0.00102. Iteration 1 RMS(Cart)= 0.00000871 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06450 -0.00000 -0.00000 -0.00000 -0.00000 2.06450 R2 2.89192 0.00000 0.00000 0.00000 0.00000 2.89192 R3 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R4 2.06368 -0.00000 -0.00000 -0.00000 -0.00000 2.06368 R5 2.06450 -0.00000 -0.00000 -0.00000 -0.00000 2.06450 R6 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R7 2.06368 -0.00000 -0.00000 -0.00000 -0.00000 2.06368 A1 1.94366 -0.00001 0.00000 -0.00002 -0.00002 1.94364 A2 1.86284 0.00058 0.00000 0.00000 0.00001 1.86285 A3 1.88857 -0.00055 -0.00000 0.00000 0.00000 1.88857 A4 1.93938 0.00030 0.00000 0.00000 0.00000 1.93938 A5 1.95015 -0.00030 -0.00000 0.00000 0.00000 1.95015 A6 1.87549 0.00000 -0.00000 0.00001 0.00001 1.87549 A7 1.94367 -0.00001 0.00000 -0.00002 -0.00002 1.94365 A8 1.93937 0.00030 0.00000 0.00000 0.00000 1.93937 A9 1.95016 -0.00030 -0.00000 0.00000 0.00000 1.95016 A10 1.86284 0.00058 0.00000 0.00000 0.00001 1.86284 A11 1.88857 -0.00055 -0.00000 0.00000 0.00000 1.88857 A12 1.87548 0.00000 -0.00000 0.00001 0.00001 1.87549 D1 -0.79413 -0.00169 0.00000 0.00000 0.00000 -0.79413 D2 1.28016 -0.00077 0.00000 -0.00001 -0.00000 1.28016 D3 -2.90842 -0.00076 0.00000 0.00001 0.00001 -2.90841 D4 1.28016 -0.00077 0.00000 -0.00001 -0.00000 1.28016 D5 -2.92874 0.00015 0.00001 -0.00001 -0.00000 -2.92874 D6 -0.83413 0.00016 0.00001 -0.00000 0.00001 -0.83412 D7 -2.90841 -0.00076 0.00000 0.00001 0.00001 -2.90840 D8 -0.83413 0.00016 0.00001 -0.00000 0.00001 -0.83412 D9 1.26048 0.00017 0.00001 0.00001 0.00002 1.26050 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000028 0.001800 YES RMS Displacement 0.000009 0.001200 YES Predicted change in Energy=-5.256261D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0925 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5303 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0931 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0921 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0925 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0931 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0921 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.3636 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.733 -DE/DX = 0.0006 ! ! A3 A(1,2,6) 108.2069 -DE/DX = -0.0006 ! ! A4 A(3,2,5) 111.118 -DE/DX = 0.0003 ! ! A5 A(3,2,6) 111.7354 -DE/DX = -0.0003 ! ! A6 A(5,2,6) 107.4574 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.3638 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.1177 -DE/DX = 0.0003 ! ! A9 A(2,3,8) 111.7359 -DE/DX = -0.0003 ! ! A10 A(4,3,7) 106.7327 -DE/DX = 0.0006 ! ! A11 A(4,3,8) 108.2069 -DE/DX = -0.0006 ! ! A12 A(7,3,8) 107.4572 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -45.5002 -DE/DX = -0.0017 ! ! D2 D(1,2,3,7) 73.3476 -DE/DX = -0.0008 ! ! D3 D(1,2,3,8) -166.6402 -DE/DX = -0.0008 ! ! D4 D(5,2,3,4) 73.348 -DE/DX = -0.0008 ! ! D5 D(5,2,3,7) -167.8043 -DE/DX = 0.0002 ! ! D6 D(5,2,3,8) -47.7921 -DE/DX = 0.0002 ! ! D7 D(6,2,3,4) -166.6397 -DE/DX = -0.0008 ! ! D8 D(6,2,3,7) -47.792 -DE/DX = 0.0002 ! ! D9 D(6,2,3,8) 72.2202 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00070847 RMS(Int)= 0.00126615 Iteration 2 RMS(Cart)= 0.00000150 RMS(Int)= 0.00126615 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126615 Iteration 1 RMS(Cart)= 0.00041703 RMS(Int)= 0.00074557 Iteration 2 RMS(Cart)= 0.00024558 RMS(Int)= 0.00083092 Iteration 3 RMS(Cart)= 0.00014463 RMS(Int)= 0.00094637 Iteration 4 RMS(Cart)= 0.00008518 RMS(Int)= 0.00102964 Iteration 5 RMS(Cart)= 0.00005017 RMS(Int)= 0.00108270 Iteration 6 RMS(Cart)= 0.00002955 RMS(Int)= 0.00111513 Iteration 7 RMS(Cart)= 0.00001740 RMS(Int)= 0.00113460 Iteration 8 RMS(Cart)= 0.00001025 RMS(Int)= 0.00114619 Iteration 9 RMS(Cart)= 0.00000604 RMS(Int)= 0.00115305 Iteration 10 RMS(Cart)= 0.00000356 RMS(Int)= 0.00115711 Iteration 11 RMS(Cart)= 0.00000209 RMS(Int)= 0.00115950 Iteration 12 RMS(Cart)= 0.00000123 RMS(Int)= 0.00116092 Iteration 13 RMS(Cart)= 0.00000073 RMS(Int)= 0.00116175 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.709167 -0.396957 1.816915 2 6 0 0.006907 -0.005008 1.090872 3 6 0 1.427891 0.005011 1.658888 4 1 0 1.446179 0.396956 2.678481 5 1 0 -0.323399 1.007001 0.842543 6 1 0 -0.062346 -0.604769 0.180891 7 1 0 1.838356 -1.006999 1.706672 8 1 0 2.105341 0.604767 1.047389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092485 0.000000 3 C 2.180267 1.530339 0.000000 4 H 2.453183 2.180271 1.092486 0.000000 5 H 1.751946 1.093129 2.176561 2.621875 0.000000 6 H 1.771479 1.092051 2.185661 3.084973 1.761742 7 H 2.621865 2.176558 1.093129 1.751943 3.078328 8 H 3.084975 2.185667 1.092051 1.771480 2.470330 6 7 8 6 H 0.000000 7 H 2.470317 0.000000 8 H 2.629194 1.761739 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7785883 19.9417786 19.8960599 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1867464340 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000224 -0.001030 -0.000560 Rot= 1.000000 0.000086 0.000000 -0.000215 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8577947438 A.U. after 6 cycles NFock= 6 Conv=0.25D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000382685 -0.002276831 -0.000869672 2 6 -0.000393987 0.003659409 0.000894541 3 6 -0.000331152 -0.003659418 0.000919560 4 1 0.000322359 0.002276879 -0.000893886 5 1 -0.000005547 0.000048875 -0.000184061 6 1 -0.000010502 -0.000085671 0.000148456 7 1 0.000130892 -0.000048880 -0.000129573 8 1 -0.000094748 0.000085636 0.000114636 ------------------------------------------------------------------- Cartesian Forces: Max 0.003659418 RMS 0.001307012 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001992152 RMS 0.000590909 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 631 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01371 0.05275 0.05356 0.05437 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16056 0.16738 Eigenvalues --- 0.28295 0.34635 0.34636 0.34636 0.34636 Eigenvalues --- 0.34639 0.355901000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.46756294D-06 EMin= 1.37087226D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00276302 RMS(Int)= 0.00000611 Iteration 2 RMS(Cart)= 0.00000599 RMS(Int)= 0.00000137 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000137 Iteration 1 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06450 -0.00001 0.00000 -0.00002 -0.00002 2.06448 R2 2.89192 0.00002 0.00000 0.00020 0.00020 2.89212 R3 2.06571 0.00009 0.00000 0.00002 0.00002 2.06573 R4 2.06368 -0.00008 0.00000 -0.00004 -0.00004 2.06363 R5 2.06450 -0.00001 0.00000 -0.00002 -0.00002 2.06448 R6 2.06571 0.00009 0.00000 0.00002 0.00002 2.06573 R7 2.06368 -0.00008 0.00000 -0.00004 -0.00004 2.06363 A1 1.94367 -0.00003 0.00000 0.00005 0.00004 1.94371 A2 1.85987 0.00069 0.00000 0.00254 0.00253 1.86240 A3 1.89144 -0.00066 0.00000 -0.00256 -0.00256 1.88887 A4 1.93781 0.00045 0.00000 0.00147 0.00147 1.93929 A5 1.95171 -0.00040 0.00000 -0.00134 -0.00134 1.95037 A6 1.87548 -0.00001 0.00000 -0.00006 -0.00006 1.87541 A7 1.94367 -0.00003 0.00000 0.00005 0.00004 1.94372 A8 1.93781 0.00045 0.00000 0.00147 0.00147 1.93928 A9 1.95172 -0.00040 0.00000 -0.00134 -0.00134 1.95038 A10 1.85986 0.00069 0.00000 0.00254 0.00253 1.86240 A11 1.89144 -0.00066 0.00000 -0.00256 -0.00256 1.88887 A12 1.87547 -0.00001 0.00000 -0.00006 -0.00006 1.87541 D1 -0.78540 -0.00199 0.00000 0.00000 0.00000 -0.78540 D2 1.28412 -0.00085 0.00000 0.00418 0.00418 1.28830 D3 -2.90448 -0.00084 0.00000 0.00420 0.00420 -2.90028 D4 1.28413 -0.00085 0.00000 0.00418 0.00418 1.28831 D5 -2.92953 0.00029 0.00000 0.00836 0.00836 -2.92117 D6 -0.83495 0.00031 0.00000 0.00838 0.00838 -0.82656 D7 -2.90447 -0.00084 0.00000 0.00420 0.00420 -2.90027 D8 -0.83494 0.00031 0.00000 0.00838 0.00838 -0.82656 D9 1.25964 0.00032 0.00000 0.00841 0.00840 1.26804 Item Value Threshold Converged? Maximum Force 0.000123 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.006594 0.001800 NO RMS Displacement 0.002763 0.001200 NO Predicted change in Energy=-2.724478D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.709908 -0.395466 1.817158 2 6 0 0.006657 -0.004032 1.091339 3 6 0 1.427750 0.004036 1.659398 4 1 0 1.446549 0.395465 2.679168 5 1 0 -0.322292 1.007448 0.839054 6 1 0 -0.062798 -0.607019 0.183536 7 1 0 1.839959 -1.007447 1.703382 8 1 0 2.103845 0.607017 1.049617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092474 0.000000 3 C 2.180383 1.530444 0.000000 4 H 2.453353 2.180387 1.092474 0.000000 5 H 1.753597 1.093137 2.177716 2.624756 0.000000 6 H 1.769810 1.092028 2.184787 3.084037 1.761688 7 H 2.624746 2.177713 1.093137 1.753593 3.079317 8 H 3.084040 2.184793 1.092028 1.769811 2.467960 6 7 8 6 H 0.000000 7 H 2.467946 0.000000 8 H 2.630271 1.761686 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7824829 19.9352627 19.8974106 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1854218165 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000205 0.000910 0.000513 Rot= 1.000000 -0.000076 -0.000000 0.000190 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8577974731 A.U. after 5 cycles NFock= 5 Conv=0.80D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000323198 -0.002028549 -0.000775170 2 6 -0.000330073 0.003085392 0.000772205 3 6 -0.000293148 -0.003085404 0.000786887 4 1 0.000300314 0.002028593 -0.000784432 5 1 0.000000465 0.000000033 0.000000040 6 1 0.000000153 -0.000000527 0.000000619 7 1 -0.000000351 -0.000000036 -0.000000349 8 1 -0.000000559 0.000000498 0.000000202 ------------------------------------------------------------------- Cartesian Forces: Max 0.003085404 RMS 0.001119725 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001735087 RMS 0.000511462 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 631 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.73D-06 DEPred=-2.72D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.96D-02 DXNew= 5.0454D-01 5.8888D-02 Trust test= 1.00D+00 RLast= 1.96D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01368 0.05289 0.05356 0.05422 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16055 0.16738 Eigenvalues --- 0.28294 0.34635 0.34636 0.34636 0.34636 Eigenvalues --- 0.34639 0.355911000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.36786241D-02 Quartic linear search produced a step of 0.00105. Iteration 1 RMS(Cart)= 0.00000902 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06448 -0.00000 -0.00000 -0.00000 -0.00000 2.06448 R2 2.89212 0.00000 0.00000 0.00000 0.00000 2.89212 R3 2.06573 -0.00000 0.00000 -0.00000 -0.00000 2.06573 R4 2.06363 -0.00000 -0.00000 -0.00000 -0.00000 2.06363 R5 2.06448 -0.00000 -0.00000 -0.00000 -0.00000 2.06448 R6 2.06573 -0.00000 0.00000 -0.00000 -0.00000 2.06573 R7 2.06363 -0.00000 -0.00000 -0.00000 -0.00000 2.06363 A1 1.94371 -0.00001 0.00000 -0.00002 -0.00002 1.94370 A2 1.86240 0.00059 0.00000 0.00000 0.00001 1.86241 A3 1.88887 -0.00057 -0.00000 0.00000 0.00000 1.88888 A4 1.93929 0.00031 0.00000 0.00000 0.00000 1.93929 A5 1.95037 -0.00031 -0.00000 0.00000 0.00000 1.95037 A6 1.87541 0.00000 -0.00000 0.00001 0.00001 1.87542 A7 1.94372 -0.00001 0.00000 -0.00002 -0.00002 1.94370 A8 1.93928 0.00031 0.00000 0.00000 0.00000 1.93928 A9 1.95038 -0.00031 -0.00000 0.00000 0.00000 1.95038 A10 1.86240 0.00059 0.00000 0.00000 0.00001 1.86240 A11 1.88887 -0.00057 -0.00000 0.00000 0.00000 1.88887 A12 1.87541 0.00000 -0.00000 0.00001 0.00001 1.87542 D1 -0.78540 -0.00174 0.00000 0.00000 0.00000 -0.78540 D2 1.28830 -0.00079 0.00000 -0.00001 -0.00000 1.28830 D3 -2.90028 -0.00078 0.00000 0.00001 0.00001 -2.90027 D4 1.28831 -0.00079 0.00000 -0.00001 -0.00000 1.28831 D5 -2.92117 0.00016 0.00001 -0.00001 -0.00000 -2.92117 D6 -0.82656 0.00016 0.00001 -0.00000 0.00001 -0.82656 D7 -2.90027 -0.00078 0.00000 0.00001 0.00001 -2.90026 D8 -0.82656 0.00016 0.00001 -0.00000 0.00001 -0.82655 D9 1.26804 0.00017 0.00001 0.00001 0.00002 1.26806 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000029 0.001800 YES RMS Displacement 0.000009 0.001200 YES Predicted change in Energy=-5.407419D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0925 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5304 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0931 -DE/DX = 0.0 ! ! R4 R(2,6) 1.092 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0925 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0931 -DE/DX = 0.0 ! ! R7 R(3,8) 1.092 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.3666 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.7077 -DE/DX = 0.0006 ! ! A3 A(1,2,6) 108.2244 -DE/DX = -0.0006 ! ! A4 A(3,2,5) 111.1129 -DE/DX = 0.0003 ! ! A5 A(3,2,6) 111.748 -DE/DX = -0.0003 ! ! A6 A(5,2,6) 107.4533 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.3669 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.1126 -DE/DX = 0.0003 ! ! A9 A(2,3,8) 111.7485 -DE/DX = -0.0003 ! ! A10 A(4,3,7) 106.7074 -DE/DX = 0.0006 ! ! A11 A(4,3,8) 108.2244 -DE/DX = -0.0006 ! ! A12 A(7,3,8) 107.4531 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -45.0002 -DE/DX = -0.0017 ! ! D2 D(1,2,3,7) 73.8144 -DE/DX = -0.0008 ! ! D3 D(1,2,3,8) -166.1736 -DE/DX = -0.0008 ! ! D4 D(5,2,3,4) 73.8148 -DE/DX = -0.0008 ! ! D5 D(5,2,3,7) -167.3706 -DE/DX = 0.0002 ! ! D6 D(5,2,3,8) -47.3586 -DE/DX = 0.0002 ! ! D7 D(6,2,3,4) -166.1731 -DE/DX = -0.0008 ! ! D8 D(6,2,3,7) -47.3585 -DE/DX = 0.0002 ! ! D9 D(6,2,3,8) 72.6534 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00070786 RMS(Int)= 0.00126613 Iteration 2 RMS(Cart)= 0.00000150 RMS(Int)= 0.00126613 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126613 Iteration 1 RMS(Cart)= 0.00041666 RMS(Int)= 0.00074553 Iteration 2 RMS(Cart)= 0.00024536 RMS(Int)= 0.00083088 Iteration 3 RMS(Cart)= 0.00014449 RMS(Int)= 0.00094632 Iteration 4 RMS(Cart)= 0.00008510 RMS(Int)= 0.00102959 Iteration 5 RMS(Cart)= 0.00005012 RMS(Int)= 0.00108263 Iteration 6 RMS(Cart)= 0.00002952 RMS(Int)= 0.00111506 Iteration 7 RMS(Cart)= 0.00001738 RMS(Int)= 0.00113452 Iteration 8 RMS(Cart)= 0.00001024 RMS(Int)= 0.00114611 Iteration 9 RMS(Cart)= 0.00000603 RMS(Int)= 0.00115297 Iteration 10 RMS(Cart)= 0.00000355 RMS(Int)= 0.00115703 Iteration 11 RMS(Cart)= 0.00000209 RMS(Int)= 0.00115942 Iteration 12 RMS(Cart)= 0.00000123 RMS(Int)= 0.00116083 Iteration 13 RMS(Cart)= 0.00000073 RMS(Int)= 0.00116166 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.709827 -0.393038 1.818394 2 6 0 0.006873 -0.005138 1.090813 3 6 0 1.427956 0.005142 1.658868 4 1 0 1.445638 0.393037 2.680007 5 1 0 -0.322080 1.006430 0.838885 6 1 0 -0.063338 -0.607996 0.182982 7 1 0 1.839922 -1.006428 1.703113 8 1 0 2.104617 0.607994 1.049587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092474 0.000000 3 C 2.180392 1.530447 0.000000 4 H 2.450780 2.180396 1.092475 0.000000 5 H 1.751655 1.093137 2.176597 2.625035 0.000000 6 H 1.771645 1.092028 2.185894 3.084511 1.761683 7 H 2.625025 2.176594 1.093137 1.751652 3.077782 8 H 3.084514 2.185900 1.092028 1.771646 2.468199 6 7 8 6 H 0.000000 7 H 2.468186 0.000000 8 H 2.632425 1.761681 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7839130 19.9394851 19.8930735 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1854809158 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000222 -0.001032 -0.000554 Rot= 1.000000 0.000086 0.000000 -0.000215 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8577574054 A.U. after 6 cycles NFock= 6 Conv=0.25D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000388055 -0.002337450 -0.000881845 2 6 -0.000400325 0.003751783 0.000906312 3 6 -0.000334676 -0.003751793 0.000932456 4 1 0.000326857 0.002337493 -0.000906401 5 1 -0.000005443 0.000048196 -0.000184339 6 1 -0.000010587 -0.000085167 0.000148753 7 1 0.000131010 -0.000048201 -0.000129851 8 1 -0.000094891 0.000085139 0.000114916 ------------------------------------------------------------------- Cartesian Forces: Max 0.003751793 RMS 0.001339011 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002040486 RMS 0.000605056 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 632 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01368 0.05272 0.05355 0.05438 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16054 0.16738 Eigenvalues --- 0.28294 0.34635 0.34636 0.34636 0.34636 Eigenvalues --- 0.34639 0.355911000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.48419264D-06 EMin= 1.36806177D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00276962 RMS(Int)= 0.00000614 Iteration 2 RMS(Cart)= 0.00000602 RMS(Int)= 0.00000138 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000138 Iteration 1 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06448 -0.00001 0.00000 -0.00002 -0.00002 2.06445 R2 2.89213 0.00002 0.00000 0.00021 0.00021 2.89233 R3 2.06573 0.00009 0.00000 0.00001 0.00001 2.06574 R4 2.06363 -0.00008 0.00000 -0.00004 -0.00004 2.06359 R5 2.06448 -0.00001 0.00000 -0.00002 -0.00002 2.06446 R6 2.06573 0.00009 0.00000 0.00001 0.00001 2.06574 R7 2.06363 -0.00008 0.00000 -0.00004 -0.00004 2.06359 A1 1.94372 -0.00003 0.00000 0.00005 0.00005 1.94377 A2 1.85943 0.00071 0.00000 0.00254 0.00254 1.86197 A3 1.89174 -0.00068 0.00000 -0.00257 -0.00257 1.88917 A4 1.93772 0.00045 0.00000 0.00148 0.00148 1.93920 A5 1.95193 -0.00041 0.00000 -0.00134 -0.00134 1.95059 A6 1.87541 -0.00001 0.00000 -0.00007 -0.00007 1.87534 A7 1.94373 -0.00003 0.00000 0.00005 0.00005 1.94378 A8 1.93772 0.00045 0.00000 0.00148 0.00148 1.93919 A9 1.95194 -0.00041 0.00000 -0.00134 -0.00134 1.95060 A10 1.85942 0.00071 0.00000 0.00254 0.00254 1.86196 A11 1.89174 -0.00068 0.00000 -0.00257 -0.00257 1.88917 A12 1.87540 -0.00001 0.00000 -0.00007 -0.00007 1.87534 D1 -0.77668 -0.00204 0.00000 0.00000 0.00000 -0.77667 D2 1.29227 -0.00087 0.00000 0.00419 0.00419 1.29646 D3 -2.89634 -0.00086 0.00000 0.00421 0.00421 -2.89212 D4 1.29228 -0.00087 0.00000 0.00419 0.00419 1.29647 D5 -2.92196 0.00030 0.00000 0.00838 0.00838 -2.91358 D6 -0.82738 0.00031 0.00000 0.00840 0.00840 -0.81898 D7 -2.89633 -0.00086 0.00000 0.00421 0.00421 -2.89211 D8 -0.82738 0.00031 0.00000 0.00840 0.00840 -0.81897 D9 1.26720 0.00033 0.00000 0.00843 0.00843 1.27562 Item Value Threshold Converged? Maximum Force 0.000123 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.006612 0.001800 NO RMS Displacement 0.002770 0.001200 NO Predicted change in Energy=-2.732533D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.710569 -0.391540 1.818633 2 6 0 0.006623 -0.004159 1.091277 3 6 0 1.427817 0.004162 1.659377 4 1 0 1.446011 0.391539 2.680691 5 1 0 -0.320971 1.006864 0.835386 6 1 0 -0.063802 -0.610241 0.185640 7 1 0 1.841530 -1.006862 1.699813 8 1 0 2.103121 0.610239 1.051833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092462 0.000000 3 C 2.180513 1.530556 0.000000 4 H 2.450958 2.180517 1.092463 0.000000 5 H 1.753309 1.093144 2.177758 2.627928 0.000000 6 H 1.769972 1.092004 2.185021 3.083566 1.761628 7 H 2.627917 2.177755 1.093144 1.753306 3.078756 8 H 3.083569 2.185028 1.092005 1.769972 2.465843 6 7 8 6 H 0.000000 7 H 2.465830 0.000000 8 H 2.633518 1.761626 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7879303 19.9329093 19.8943265 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1841159298 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000204 0.000914 0.000511 Rot= 1.000000 -0.000076 -0.000000 0.000191 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8577601430 A.U. after 5 cycles NFock= 5 Conv=0.82D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000329009 -0.002087859 -0.000787808 2 6 -0.000336215 0.003175639 0.000784694 3 6 -0.000297308 -0.003175651 0.000800170 4 1 0.000304812 0.002087896 -0.000797589 5 1 0.000000477 0.000000042 0.000000052 6 1 0.000000169 -0.000000550 0.000000631 7 1 -0.000000365 -0.000000045 -0.000000356 8 1 -0.000000580 0.000000528 0.000000206 ------------------------------------------------------------------- Cartesian Forces: Max 0.003175651 RMS 0.001151146 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001782635 RMS 0.000525465 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 632 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.74D-06 DEPred=-2.73D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.97D-02 DXNew= 5.0454D-01 5.9043D-02 Trust test= 1.00D+00 RLast= 1.97D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01365 0.05287 0.05355 0.05423 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16054 0.16738 Eigenvalues --- 0.28294 0.34635 0.34636 0.34636 0.34636 Eigenvalues --- 0.34639 0.355931000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.36497288D-02 Quartic linear search produced a step of 0.00107. Iteration 1 RMS(Cart)= 0.00000932 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06445 -0.00000 -0.00000 -0.00000 -0.00000 2.06445 R2 2.89233 0.00000 0.00000 0.00000 0.00000 2.89233 R3 2.06574 -0.00000 0.00000 -0.00000 -0.00000 2.06574 R4 2.06359 -0.00000 -0.00000 -0.00000 -0.00000 2.06359 R5 2.06446 -0.00000 -0.00000 -0.00000 -0.00000 2.06445 R6 2.06574 -0.00000 0.00000 -0.00000 -0.00000 2.06574 R7 2.06359 -0.00000 -0.00000 -0.00000 -0.00000 2.06359 A1 1.94377 -0.00001 0.00000 -0.00002 -0.00002 1.94375 A2 1.86197 0.00061 0.00000 0.00000 0.00001 1.86197 A3 1.88917 -0.00059 -0.00000 0.00000 0.00000 1.88917 A4 1.93920 0.00032 0.00000 0.00000 0.00000 1.93920 A5 1.95059 -0.00032 -0.00000 0.00000 0.00000 1.95059 A6 1.87534 0.00000 -0.00000 0.00001 0.00001 1.87535 A7 1.94378 -0.00001 0.00000 -0.00002 -0.00002 1.94376 A8 1.93919 0.00032 0.00000 0.00000 0.00000 1.93920 A9 1.95060 -0.00032 -0.00000 0.00000 0.00000 1.95060 A10 1.86196 0.00061 0.00000 0.00000 0.00001 1.86197 A11 1.88917 -0.00059 -0.00000 0.00000 0.00000 1.88917 A12 1.87534 0.00000 -0.00000 0.00001 0.00001 1.87535 D1 -0.77667 -0.00178 0.00000 0.00000 0.00000 -0.77667 D2 1.29646 -0.00081 0.00000 -0.00001 -0.00000 1.29646 D3 -2.89212 -0.00080 0.00000 0.00001 0.00001 -2.89211 D4 1.29647 -0.00081 0.00000 -0.00001 -0.00000 1.29647 D5 -2.91358 0.00016 0.00001 -0.00001 -0.00000 -2.91358 D6 -0.81898 0.00017 0.00001 -0.00000 0.00001 -0.81897 D7 -2.89211 -0.00080 0.00000 0.00001 0.00001 -2.89210 D8 -0.81897 0.00017 0.00001 -0.00000 0.00001 -0.81897 D9 1.27562 0.00018 0.00001 0.00001 0.00002 1.27564 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000030 0.001800 YES RMS Displacement 0.000009 0.001200 YES Predicted change in Energy=-5.555378D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0925 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5306 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0931 -DE/DX = 0.0 ! ! R4 R(2,6) 1.092 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0925 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0931 -DE/DX = 0.0 ! ! R7 R(3,8) 1.092 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.3698 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.6828 -DE/DX = 0.0006 ! ! A3 A(1,2,6) 108.2414 -DE/DX = -0.0006 ! ! A4 A(3,2,5) 111.1079 -DE/DX = 0.0003 ! ! A5 A(3,2,6) 111.7604 -DE/DX = -0.0003 ! ! A6 A(5,2,6) 107.4492 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.3701 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.1076 -DE/DX = 0.0003 ! ! A9 A(2,3,8) 111.7609 -DE/DX = -0.0003 ! ! A10 A(4,3,7) 106.6825 -DE/DX = 0.0006 ! ! A11 A(4,3,8) 108.2414 -DE/DX = -0.0006 ! ! A12 A(7,3,8) 107.449 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -44.5002 -DE/DX = -0.0018 ! ! D2 D(1,2,3,7) 74.2819 -DE/DX = -0.0008 ! ! D3 D(1,2,3,8) -165.7064 -DE/DX = -0.0008 ! ! D4 D(5,2,3,4) 74.2823 -DE/DX = -0.0008 ! ! D5 D(5,2,3,7) -166.9356 -DE/DX = 0.0002 ! ! D6 D(5,2,3,8) -46.9239 -DE/DX = 0.0002 ! ! D7 D(6,2,3,4) -165.7059 -DE/DX = -0.0008 ! ! D8 D(6,2,3,7) -46.9238 -DE/DX = 0.0002 ! ! D9 D(6,2,3,8) 73.0879 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00070726 RMS(Int)= 0.00126610 Iteration 2 RMS(Cart)= 0.00000150 RMS(Int)= 0.00126610 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126610 Iteration 1 RMS(Cart)= 0.00041630 RMS(Int)= 0.00074549 Iteration 2 RMS(Cart)= 0.00024513 RMS(Int)= 0.00083083 Iteration 3 RMS(Cart)= 0.00014436 RMS(Int)= 0.00094627 Iteration 4 RMS(Cart)= 0.00008501 RMS(Int)= 0.00102953 Iteration 5 RMS(Cart)= 0.00005007 RMS(Int)= 0.00108257 Iteration 6 RMS(Cart)= 0.00002949 RMS(Int)= 0.00111498 Iteration 7 RMS(Cart)= 0.00001736 RMS(Int)= 0.00113444 Iteration 8 RMS(Cart)= 0.00001023 RMS(Int)= 0.00114602 Iteration 9 RMS(Cart)= 0.00000602 RMS(Int)= 0.00115289 Iteration 10 RMS(Cart)= 0.00000355 RMS(Int)= 0.00115694 Iteration 11 RMS(Cart)= 0.00000209 RMS(Int)= 0.00115933 Iteration 12 RMS(Cart)= 0.00000123 RMS(Int)= 0.00116074 Iteration 13 RMS(Cart)= 0.00000072 RMS(Int)= 0.00116158 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.710488 -0.389108 1.819856 2 6 0 0.006837 -0.005266 1.090757 3 6 0 1.428021 0.005270 1.658852 4 1 0 1.445110 0.389107 2.681522 5 1 0 -0.320762 1.005844 0.835220 6 1 0 -0.064336 -0.611220 0.185093 7 1 0 1.841493 -1.005842 1.699549 8 1 0 2.103886 0.611218 1.051805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092463 0.000000 3 C 2.180522 1.530558 0.000000 4 H 2.448405 2.180526 1.092463 0.000000 5 H 1.751367 1.093144 2.176639 2.628212 0.000000 6 H 1.771806 1.092004 2.186128 3.084030 1.761623 7 H 2.628201 2.176636 1.093144 1.751363 3.077221 8 H 3.084032 2.186135 1.092005 1.771806 2.466081 6 7 8 6 H 0.000000 7 H 2.466068 0.000000 8 H 2.635666 1.761621 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7893892 19.9370928 19.8900296 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1841774852 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000220 -0.001033 -0.000549 Rot= 1.000000 0.000086 0.000000 -0.000216 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8577190702 A.U. after 6 cycles NFock= 6 Conv=0.25D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000393071 -0.002397082 -0.000893107 2 6 -0.000406304 0.003842669 0.000917173 3 6 -0.000337833 -0.003842681 0.000944446 4 1 0.000330985 0.002397119 -0.000918012 5 1 -0.000005336 0.000047512 -0.000184614 6 1 -0.000010671 -0.000084664 0.000149051 7 1 0.000131125 -0.000047517 -0.000130131 8 1 -0.000095036 0.000084642 0.000115196 ------------------------------------------------------------------- Cartesian Forces: Max 0.003842681 RMS 0.001370417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002087844 RMS 0.000618920 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 633 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01365 0.05270 0.05354 0.05439 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16053 0.16738 Eigenvalues --- 0.28294 0.34635 0.34636 0.34636 0.34636 Eigenvalues --- 0.34639 0.355931000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.50137065D-06 EMin= 1.36516813D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00277646 RMS(Int)= 0.00000617 Iteration 2 RMS(Cart)= 0.00000605 RMS(Int)= 0.00000138 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000138 Iteration 1 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06445 -0.00001 0.00000 -0.00002 -0.00002 2.06443 R2 2.89233 0.00002 0.00000 0.00021 0.00021 2.89255 R3 2.06574 0.00009 0.00000 0.00001 0.00001 2.06576 R4 2.06359 -0.00008 0.00000 -0.00004 -0.00004 2.06355 R5 2.06446 -0.00001 0.00000 -0.00002 -0.00002 2.06443 R6 2.06574 0.00009 0.00000 0.00001 0.00001 2.06576 R7 2.06359 -0.00008 0.00000 -0.00004 -0.00004 2.06355 A1 1.94378 -0.00003 0.00000 0.00005 0.00005 1.94383 A2 1.85899 0.00073 0.00000 0.00255 0.00255 1.86154 A3 1.89204 -0.00069 0.00000 -0.00258 -0.00258 1.88946 A4 1.93764 0.00046 0.00000 0.00148 0.00148 1.93912 A5 1.95214 -0.00042 0.00000 -0.00134 -0.00134 1.95080 A6 1.87533 -0.00001 0.00000 -0.00007 -0.00007 1.87527 A7 1.94378 -0.00003 0.00000 0.00005 0.00005 1.94383 A8 1.93763 0.00046 0.00000 0.00148 0.00148 1.93911 A9 1.95215 -0.00042 0.00000 -0.00134 -0.00134 1.95081 A10 1.85899 0.00073 0.00000 0.00255 0.00254 1.86153 A11 1.89204 -0.00069 0.00000 -0.00258 -0.00258 1.88946 A12 1.87533 -0.00001 0.00000 -0.00007 -0.00007 1.87526 D1 -0.76795 -0.00209 0.00000 0.00000 0.00000 -0.76795 D2 1.30043 -0.00089 0.00000 0.00420 0.00420 1.30464 D3 -2.88818 -0.00088 0.00000 0.00423 0.00423 -2.88396 D4 1.30044 -0.00089 0.00000 0.00420 0.00420 1.30464 D5 -2.91437 0.00030 0.00000 0.00840 0.00841 -2.90596 D6 -0.81979 0.00032 0.00000 0.00843 0.00843 -0.81137 D7 -2.88817 -0.00088 0.00000 0.00423 0.00423 -2.88395 D8 -0.81979 0.00032 0.00000 0.00843 0.00843 -0.81136 D9 1.27478 0.00033 0.00000 0.00845 0.00845 1.28323 Item Value Threshold Converged? Maximum Force 0.000122 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.006631 0.001800 NO RMS Displacement 0.002776 0.001200 NO Predicted change in Energy=-2.740868D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.711229 -0.387604 1.820090 2 6 0 0.006586 -0.004283 1.091218 3 6 0 1.427885 0.004287 1.659359 4 1 0 1.445486 0.387603 2.682202 5 1 0 -0.319649 1.006264 0.831710 6 1 0 -0.064813 -0.613460 0.187764 7 1 0 1.843106 -1.006263 1.696240 8 1 0 2.102390 0.613459 1.054069 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092450 0.000000 3 C 2.180647 1.530670 0.000000 4 H 2.448592 2.180652 1.092451 0.000000 5 H 1.753025 1.093151 2.177806 2.631115 0.000000 6 H 1.770127 1.091981 2.185258 3.083075 1.761566 7 H 2.631103 2.177802 1.093151 1.753022 3.078179 8 H 3.083078 2.185264 1.091981 1.770128 2.463740 6 7 8 6 H 0.000000 7 H 2.463726 0.000000 8 H 2.636775 1.761564 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7935274 19.9304582 19.8911860 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1827726997 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000203 0.000918 0.000508 Rot= 1.000000 -0.000077 -0.000000 0.000192 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8577218162 A.U. after 5 cycles NFock= 5 Conv=0.83D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000334465 -0.002146149 -0.000799533 2 6 -0.000342003 0.003264344 0.000796272 3 6 -0.000301095 -0.003264356 0.000812548 4 1 0.000308940 0.002146179 -0.000809841 5 1 0.000000489 0.000000051 0.000000064 6 1 0.000000184 -0.000000573 0.000000644 7 1 -0.000000379 -0.000000054 -0.000000362 8 1 -0.000000600 0.000000557 0.000000210 ------------------------------------------------------------------- Cartesian Forces: Max 0.003264356 RMS 0.001181953 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001829181 RMS 0.000539172 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 633 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.75D-06 DEPred=-2.74D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.97D-02 DXNew= 5.0454D-01 5.9204D-02 Trust test= 1.00D+00 RLast= 1.97D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01362 0.05284 0.05354 0.05424 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16053 0.16738 Eigenvalues --- 0.28293 0.34635 0.34636 0.34636 0.34636 Eigenvalues --- 0.34639 0.355941000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.36200201D-02 Quartic linear search produced a step of 0.00109. Iteration 1 RMS(Cart)= 0.00000963 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06443 -0.00000 -0.00000 -0.00000 -0.00000 2.06443 R2 2.89255 0.00000 0.00000 0.00000 0.00000 2.89255 R3 2.06576 -0.00000 0.00000 -0.00000 -0.00000 2.06575 R4 2.06355 -0.00000 -0.00000 -0.00000 -0.00000 2.06355 R5 2.06443 -0.00000 -0.00000 -0.00000 -0.00000 2.06443 R6 2.06576 -0.00000 0.00000 -0.00000 -0.00000 2.06575 R7 2.06355 -0.00000 -0.00000 -0.00000 -0.00000 2.06355 A1 1.94383 -0.00001 0.00000 -0.00002 -0.00002 1.94381 A2 1.86154 0.00063 0.00000 0.00000 0.00001 1.86154 A3 1.88946 -0.00060 -0.00000 0.00000 0.00000 1.88946 A4 1.93912 0.00033 0.00000 0.00000 0.00000 1.93912 A5 1.95080 -0.00033 -0.00000 0.00000 0.00000 1.95080 A6 1.87527 0.00000 -0.00000 0.00001 0.00001 1.87528 A7 1.94383 -0.00001 0.00000 -0.00002 -0.00002 1.94382 A8 1.93911 0.00033 0.00000 0.00000 0.00000 1.93911 A9 1.95081 -0.00033 -0.00000 0.00000 0.00000 1.95081 A10 1.86153 0.00063 0.00000 0.00000 0.00001 1.86154 A11 1.88946 -0.00060 -0.00000 0.00000 0.00000 1.88946 A12 1.87526 0.00000 -0.00000 0.00001 0.00001 1.87527 D1 -0.76795 -0.00183 0.00000 0.00000 0.00000 -0.76795 D2 1.30464 -0.00083 0.00000 -0.00001 -0.00000 1.30463 D3 -2.88396 -0.00082 0.00000 0.00001 0.00001 -2.88395 D4 1.30464 -0.00083 0.00000 -0.00001 -0.00000 1.30464 D5 -2.90596 0.00016 0.00001 -0.00001 -0.00001 -2.90596 D6 -0.81137 0.00017 0.00001 -0.00000 0.00001 -0.81136 D7 -2.88395 -0.00082 0.00000 0.00001 0.00001 -2.88394 D8 -0.81136 0.00017 0.00001 -0.00000 0.00001 -0.81136 D9 1.28323 0.00018 0.00001 0.00001 0.00002 1.28325 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000031 0.001800 YES RMS Displacement 0.000010 0.001200 YES Predicted change in Energy=-5.700028D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0925 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5307 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0932 -DE/DX = 0.0 ! ! R4 R(2,6) 1.092 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0925 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0932 -DE/DX = 0.0 ! ! R7 R(3,8) 1.092 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.3732 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.6582 -DE/DX = 0.0006 ! ! A3 A(1,2,6) 108.2579 -DE/DX = -0.0006 ! ! A4 A(3,2,5) 111.1032 -DE/DX = 0.0003 ! ! A5 A(3,2,6) 111.7728 -DE/DX = -0.0003 ! ! A6 A(5,2,6) 107.4449 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.3735 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.103 -DE/DX = 0.0003 ! ! A9 A(2,3,8) 111.7733 -DE/DX = -0.0003 ! ! A10 A(4,3,7) 106.6579 -DE/DX = 0.0006 ! ! A11 A(4,3,8) 108.2579 -DE/DX = -0.0006 ! ! A12 A(7,3,8) 107.4447 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -44.0002 -DE/DX = -0.0018 ! ! D2 D(1,2,3,7) 74.7501 -DE/DX = -0.0008 ! ! D3 D(1,2,3,8) -165.2386 -DE/DX = -0.0008 ! ! D4 D(5,2,3,4) 74.7505 -DE/DX = -0.0008 ! ! D5 D(5,2,3,7) -166.4992 -DE/DX = 0.0002 ! ! D6 D(5,2,3,8) -46.4879 -DE/DX = 0.0002 ! ! D7 D(6,2,3,4) -165.238 -DE/DX = -0.0008 ! ! D8 D(6,2,3,7) -46.4878 -DE/DX = 0.0002 ! ! D9 D(6,2,3,8) 73.5236 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00070666 RMS(Int)= 0.00126608 Iteration 2 RMS(Cart)= 0.00000150 RMS(Int)= 0.00126608 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126608 Iteration 1 RMS(Cart)= 0.00041593 RMS(Int)= 0.00074545 Iteration 2 RMS(Cart)= 0.00024491 RMS(Int)= 0.00083079 Iteration 3 RMS(Cart)= 0.00014422 RMS(Int)= 0.00094622 Iteration 4 RMS(Cart)= 0.00008493 RMS(Int)= 0.00102946 Iteration 5 RMS(Cart)= 0.00005002 RMS(Int)= 0.00108250 Iteration 6 RMS(Cart)= 0.00002945 RMS(Int)= 0.00111490 Iteration 7 RMS(Cart)= 0.00001735 RMS(Int)= 0.00113436 Iteration 8 RMS(Cart)= 0.00001022 RMS(Int)= 0.00114594 Iteration 9 RMS(Cart)= 0.00000602 RMS(Int)= 0.00115280 Iteration 10 RMS(Cart)= 0.00000354 RMS(Int)= 0.00115685 Iteration 11 RMS(Cart)= 0.00000209 RMS(Int)= 0.00115924 Iteration 12 RMS(Cart)= 0.00000123 RMS(Int)= 0.00116065 Iteration 13 RMS(Cart)= 0.00000072 RMS(Int)= 0.00116149 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.711149 -0.385168 1.821299 2 6 0 0.006798 -0.005393 1.090702 3 6 0 1.428086 0.005396 1.658840 4 1 0 1.444594 0.385167 2.683023 5 1 0 -0.319442 1.005242 0.831546 6 1 0 -0.065343 -0.614441 0.187222 7 1 0 1.843069 -1.005241 1.695978 8 1 0 2.103148 0.614440 1.054041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092451 0.000000 3 C 2.180656 1.530672 0.000000 4 H 2.446060 2.180660 1.092451 0.000000 5 H 1.751081 1.093150 2.176686 2.631404 0.000000 6 H 1.771960 1.091981 2.186365 3.083529 1.761561 7 H 2.631393 2.176683 1.093150 1.751078 3.076645 8 H 3.083532 2.186371 1.091981 1.771960 2.463975 6 7 8 6 H 0.000000 7 H 2.463962 0.000000 8 H 2.638916 1.761559 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7950142 19.9346024 19.8869296 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1828366739 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000217 -0.001035 -0.000543 Rot= 1.000000 0.000086 0.000000 -0.000216 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8576797597 A.U. after 6 cycles NFock= 6 Conv=0.25D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000397729 -0.002455680 -0.000903458 2 6 -0.000411921 0.003931999 0.000927123 3 6 -0.000340624 -0.003932012 0.000955527 4 1 0.000334744 0.002455711 -0.000928718 5 1 -0.000005225 0.000046824 -0.000184887 6 1 -0.000010754 -0.000084161 0.000149350 7 1 0.000131234 -0.000046828 -0.000130413 8 1 -0.000095183 0.000084146 0.000115476 ------------------------------------------------------------------- Cartesian Forces: Max 0.003932012 RMS 0.001401209 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002134196 RMS 0.000632491 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 634 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01362 0.05267 0.05354 0.05440 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16052 0.16739 Eigenvalues --- 0.28293 0.34635 0.34636 0.34636 0.34636 Eigenvalues --- 0.34639 0.355941000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.51909067D-06 EMin= 1.36219315D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00278352 RMS(Int)= 0.00000620 Iteration 2 RMS(Cart)= 0.00000608 RMS(Int)= 0.00000139 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000139 Iteration 1 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06443 -0.00001 0.00000 -0.00002 -0.00002 2.06441 R2 2.89255 0.00002 0.00000 0.00022 0.00022 2.89277 R3 2.06575 0.00009 0.00000 0.00001 0.00001 2.06577 R4 2.06355 -0.00008 0.00000 -0.00004 -0.00004 2.06350 R5 2.06443 -0.00001 0.00000 -0.00002 -0.00002 2.06441 R6 2.06575 0.00009 0.00000 0.00001 0.00001 2.06577 R7 2.06355 -0.00008 0.00000 -0.00004 -0.00004 2.06350 A1 1.94384 -0.00003 0.00000 0.00006 0.00005 1.94389 A2 1.85856 0.00074 0.00000 0.00256 0.00255 1.86111 A3 1.89232 -0.00071 0.00000 -0.00259 -0.00259 1.88973 A4 1.93755 0.00047 0.00000 0.00149 0.00149 1.93904 A5 1.95236 -0.00043 0.00000 -0.00134 -0.00134 1.95102 A6 1.87526 -0.00001 0.00000 -0.00007 -0.00007 1.87519 A7 1.94384 -0.00003 0.00000 0.00006 0.00005 1.94390 A8 1.93755 0.00047 0.00000 0.00149 0.00149 1.93903 A9 1.95237 -0.00043 0.00000 -0.00134 -0.00134 1.95102 A10 1.85856 0.00074 0.00000 0.00255 0.00255 1.86111 A11 1.89232 -0.00071 0.00000 -0.00259 -0.00259 1.88973 A12 1.87526 -0.00001 0.00000 -0.00007 -0.00007 1.87519 D1 -0.75922 -0.00213 0.00000 0.00000 0.00000 -0.75922 D2 1.30860 -0.00091 0.00000 0.00421 0.00422 1.31282 D3 -2.88002 -0.00090 0.00000 0.00424 0.00424 -2.87578 D4 1.30861 -0.00091 0.00000 0.00421 0.00422 1.31283 D5 -2.90675 0.00031 0.00000 0.00843 0.00843 -2.89832 D6 -0.81218 0.00032 0.00000 0.00845 0.00845 -0.80373 D7 -2.88001 -0.00090 0.00000 0.00424 0.00424 -2.87577 D8 -0.81218 0.00032 0.00000 0.00845 0.00845 -0.80373 D9 1.28238 0.00034 0.00000 0.00847 0.00847 1.29086 Item Value Threshold Converged? Maximum Force 0.000122 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.006651 0.001800 NO RMS Displacement 0.002783 0.001200 NO Predicted change in Energy=-2.749479D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.711890 -0.383657 1.821529 2 6 0 0.006546 -0.004405 1.091160 3 6 0 1.427953 0.004409 1.659345 4 1 0 1.444973 0.383656 2.683701 5 1 0 -0.318327 1.005649 0.828027 6 1 0 -0.065832 -0.616677 0.189907 7 1 0 1.844687 -1.005648 1.692660 8 1 0 2.101651 0.616675 1.056324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092438 0.000000 3 C 2.180786 1.530787 0.000000 4 H 2.446256 2.180791 1.092439 0.000000 5 H 1.752744 1.093157 2.177858 2.634317 0.000000 6 H 1.770277 1.091958 2.185496 3.082565 1.761503 7 H 2.634306 2.177855 1.093157 1.752740 3.077586 8 H 3.082567 2.185502 1.091958 1.770277 2.461649 6 7 8 6 H 0.000000 7 H 2.461636 0.000000 8 H 2.640042 1.761501 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.7992713 19.9279104 19.8879904 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1813926791 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000202 0.000921 0.000505 Rot= 1.000000 -0.000077 -0.000000 0.000192 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8576825145 A.U. after 5 cycles NFock= 5 Conv=0.85D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000339563 -0.002203373 -0.000810348 2 6 -0.000347436 0.003351438 0.000806939 3 6 -0.000304512 -0.003351450 0.000824021 4 1 0.000312700 0.002203396 -0.000821187 5 1 0.000000500 0.000000061 0.000000076 6 1 0.000000198 -0.000000595 0.000000656 7 1 -0.000000392 -0.000000063 -0.000000370 8 1 -0.000000621 0.000000586 0.000000213 ------------------------------------------------------------------- Cartesian Forces: Max 0.003351450 RMS 0.001212124 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001874694 RMS 0.000552573 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 634 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.75D-06 DEPred=-2.75D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.98D-02 DXNew= 5.0454D-01 5.9370D-02 Trust test= 1.00D+00 RLast= 1.98D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01359 0.05282 0.05353 0.05425 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16052 0.16738 Eigenvalues --- 0.28292 0.34635 0.34636 0.34636 0.34636 Eigenvalues --- 0.34639 0.355951000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.35895172D-02 Quartic linear search produced a step of 0.00111. Iteration 1 RMS(Cart)= 0.00000993 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06441 -0.00000 -0.00000 -0.00000 -0.00000 2.06441 R2 2.89277 0.00000 0.00000 0.00000 0.00000 2.89277 R3 2.06577 -0.00000 0.00000 -0.00000 -0.00000 2.06577 R4 2.06350 -0.00000 -0.00000 -0.00000 -0.00000 2.06350 R5 2.06441 -0.00000 -0.00000 -0.00000 -0.00000 2.06441 R6 2.06577 -0.00000 0.00000 -0.00000 -0.00000 2.06577 R7 2.06350 -0.00000 -0.00000 -0.00000 -0.00000 2.06350 A1 1.94389 -0.00001 0.00000 -0.00002 -0.00002 1.94387 A2 1.86111 0.00064 0.00000 0.00000 0.00001 1.86112 A3 1.88973 -0.00062 -0.00000 0.00000 0.00000 1.88974 A4 1.93904 0.00034 0.00000 0.00000 0.00000 1.93904 A5 1.95102 -0.00033 -0.00000 0.00000 0.00000 1.95102 A6 1.87519 0.00000 -0.00000 0.00001 0.00001 1.87520 A7 1.94390 -0.00001 0.00000 -0.00002 -0.00002 1.94388 A8 1.93903 0.00034 0.00000 0.00000 0.00000 1.93904 A9 1.95102 -0.00033 -0.00000 0.00000 0.00000 1.95103 A10 1.86111 0.00064 0.00000 0.00000 0.00001 1.86111 A11 1.88973 -0.00062 -0.00000 0.00000 0.00000 1.88974 A12 1.87519 0.00000 -0.00000 0.00001 0.00001 1.87520 D1 -0.75922 -0.00187 0.00000 0.00000 0.00000 -0.75922 D2 1.31282 -0.00085 0.00000 -0.00001 -0.00000 1.31282 D3 -2.87578 -0.00084 0.00000 0.00001 0.00001 -2.87577 D4 1.31283 -0.00085 0.00000 -0.00001 -0.00000 1.31282 D5 -2.89832 0.00017 0.00001 -0.00001 -0.00001 -2.89832 D6 -0.80373 0.00018 0.00001 -0.00000 0.00001 -0.80372 D7 -2.87577 -0.00084 0.00000 0.00001 0.00001 -2.87576 D8 -0.80373 0.00018 0.00001 -0.00000 0.00001 -0.80372 D9 1.29086 0.00019 0.00001 0.00001 0.00002 1.29088 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000032 0.001800 YES RMS Displacement 0.000010 0.001200 YES Predicted change in Energy=-5.841263D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0924 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5308 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0932 -DE/DX = 0.0 ! ! R4 R(2,6) 1.092 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0924 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0932 -DE/DX = 0.0 ! ! R7 R(3,8) 1.092 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.3768 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.6339 -DE/DX = 0.0006 ! ! A3 A(1,2,6) 108.2738 -DE/DX = -0.0006 ! ! A4 A(3,2,5) 111.0988 -DE/DX = 0.0003 ! ! A5 A(3,2,6) 111.785 -DE/DX = -0.0003 ! ! A6 A(5,2,6) 107.4405 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.3771 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.0985 -DE/DX = 0.0003 ! ! A9 A(2,3,8) 111.7855 -DE/DX = -0.0003 ! ! A10 A(4,3,7) 106.6336 -DE/DX = 0.0006 ! ! A11 A(4,3,8) 108.2738 -DE/DX = -0.0006 ! ! A12 A(7,3,8) 107.4403 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -43.5002 -DE/DX = -0.0019 ! ! D2 D(1,2,3,7) 75.219 -DE/DX = -0.0009 ! ! D3 D(1,2,3,8) -164.7701 -DE/DX = -0.0008 ! ! D4 D(5,2,3,4) 75.2194 -DE/DX = -0.0009 ! ! D5 D(5,2,3,7) -166.0615 -DE/DX = 0.0002 ! ! D6 D(5,2,3,8) -46.0505 -DE/DX = 0.0002 ! ! D7 D(6,2,3,4) -164.7695 -DE/DX = -0.0008 ! ! D8 D(6,2,3,7) -46.0504 -DE/DX = 0.0002 ! ! D9 D(6,2,3,8) 73.9606 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00070607 RMS(Int)= 0.00126606 Iteration 2 RMS(Cart)= 0.00000150 RMS(Int)= 0.00126606 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126606 Iteration 1 RMS(Cart)= 0.00041557 RMS(Int)= 0.00074541 Iteration 2 RMS(Cart)= 0.00024469 RMS(Int)= 0.00083075 Iteration 3 RMS(Cart)= 0.00014408 RMS(Int)= 0.00094617 Iteration 4 RMS(Cart)= 0.00008485 RMS(Int)= 0.00102940 Iteration 5 RMS(Cart)= 0.00004996 RMS(Int)= 0.00108242 Iteration 6 RMS(Cart)= 0.00002942 RMS(Int)= 0.00111482 Iteration 7 RMS(Cart)= 0.00001733 RMS(Int)= 0.00113427 Iteration 8 RMS(Cart)= 0.00001020 RMS(Int)= 0.00114585 Iteration 9 RMS(Cart)= 0.00000601 RMS(Int)= 0.00115271 Iteration 10 RMS(Cart)= 0.00000354 RMS(Int)= 0.00115676 Iteration 11 RMS(Cart)= 0.00000208 RMS(Int)= 0.00115915 Iteration 12 RMS(Cart)= 0.00000123 RMS(Int)= 0.00116056 Iteration 13 RMS(Cart)= 0.00000072 RMS(Int)= 0.00116139 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.711810 -0.381217 1.822725 2 6 0 0.006756 -0.005517 1.090650 3 6 0 1.428152 0.005520 1.658831 4 1 0 1.444090 0.381215 2.684512 5 1 0 -0.318123 1.004626 0.827865 6 1 0 -0.066357 -0.617660 0.189370 7 1 0 1.844651 -1.004625 1.692402 8 1 0 2.102402 0.617658 1.056297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092439 0.000000 3 C 2.180795 1.530789 0.000000 4 H 2.443745 2.180800 1.092440 0.000000 5 H 1.750799 1.093156 2.176739 2.634611 0.000000 6 H 1.772107 1.091958 2.186602 3.083009 1.761498 7 H 2.634600 2.176735 1.093156 1.750795 3.076053 8 H 3.083011 2.186609 1.091958 1.772108 2.461883 6 7 8 6 H 0.000000 7 H 2.461869 0.000000 8 H 2.642175 1.761495 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.8007853 19.9320150 19.8837750 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1814590344 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.76D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000215 -0.001037 -0.000537 Rot= 1.000000 0.000087 0.000000 -0.000217 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8576394965 A.U. after 6 cycles NFock= 6 Conv=0.25D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000402029 -0.002513199 -0.000912899 2 6 -0.000417173 0.004019705 0.000936165 3 6 -0.000343053 -0.004019718 0.000965698 4 1 0.000338137 0.002513225 -0.000938518 5 1 -0.000005110 0.000046130 -0.000185156 6 1 -0.000010837 -0.000083659 0.000149651 7 1 0.000131340 -0.000046134 -0.000130696 8 1 -0.000095332 0.000083650 0.000115755 ------------------------------------------------------------------- Cartesian Forces: Max 0.004019718 RMS 0.001431366 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002179510 RMS 0.000645760 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 635 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01359 0.05265 0.05353 0.05441 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16051 0.16739 Eigenvalues --- 0.28292 0.34635 0.34636 0.34636 0.34636 Eigenvalues --- 0.34639 0.355951000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.53734585D-06 EMin= 1.35913873D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00279082 RMS(Int)= 0.00000624 Iteration 2 RMS(Cart)= 0.00000611 RMS(Int)= 0.00000140 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000140 Iteration 1 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06441 -0.00001 0.00000 -0.00002 -0.00002 2.06439 R2 2.89277 0.00002 0.00000 0.00022 0.00022 2.89300 R3 2.06577 0.00009 0.00000 0.00001 0.00001 2.06578 R4 2.06350 -0.00008 0.00000 -0.00004 -0.00004 2.06346 R5 2.06441 -0.00001 0.00000 -0.00002 -0.00002 2.06439 R6 2.06577 0.00009 0.00000 0.00001 0.00001 2.06578 R7 2.06350 -0.00008 0.00000 -0.00004 -0.00004 2.06346 A1 1.94390 -0.00003 0.00000 0.00006 0.00006 1.94396 A2 1.85814 0.00076 0.00000 0.00256 0.00256 1.86070 A3 1.89260 -0.00072 0.00000 -0.00259 -0.00260 1.89000 A4 1.93748 0.00048 0.00000 0.00149 0.00149 1.93897 A5 1.95257 -0.00044 0.00000 -0.00134 -0.00135 1.95123 A6 1.87518 -0.00001 0.00000 -0.00007 -0.00007 1.87511 A7 1.94391 -0.00003 0.00000 0.00006 0.00006 1.94396 A8 1.93747 0.00048 0.00000 0.00149 0.00149 1.93896 A9 1.95258 -0.00044 0.00000 -0.00134 -0.00135 1.95124 A10 1.85813 0.00076 0.00000 0.00256 0.00256 1.86069 A11 1.89260 -0.00072 0.00000 -0.00259 -0.00260 1.89000 A12 1.87518 -0.00001 0.00000 -0.00007 -0.00007 1.87511 D1 -0.75050 -0.00218 0.00000 0.00000 0.00000 -0.75049 D2 1.31679 -0.00093 0.00000 0.00423 0.00423 1.32101 D3 -2.87184 -0.00092 0.00000 0.00425 0.00425 -2.86759 D4 1.31679 -0.00093 0.00000 0.00423 0.00423 1.32102 D5 -2.89911 0.00031 0.00000 0.00845 0.00845 -2.89065 D6 -0.80455 0.00032 0.00000 0.00848 0.00848 -0.79607 D7 -2.87183 -0.00092 0.00000 0.00425 0.00425 -2.86758 D8 -0.80455 0.00032 0.00000 0.00848 0.00848 -0.79607 D9 1.29001 0.00034 0.00000 0.00850 0.00850 1.29851 Item Value Threshold Converged? Maximum Force 0.000122 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.006670 0.001800 NO RMS Displacement 0.002791 0.001200 NO Predicted change in Energy=-2.758364D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.712551 -0.379700 1.822951 2 6 0 0.006504 -0.004525 1.091105 3 6 0 1.428022 0.004529 1.659334 4 1 0 1.444472 0.379698 2.685187 5 1 0 -0.317005 1.005019 0.824335 6 1 0 -0.066859 -0.619890 0.192069 7 1 0 1.846274 -1.005018 1.689074 8 1 0 2.100905 0.619888 1.058598 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092426 0.000000 3 C 2.180930 1.530908 0.000000 4 H 2.443949 2.180935 1.092427 0.000000 5 H 1.752466 1.093162 2.177917 2.637536 0.000000 6 H 1.770419 1.091935 2.185734 3.082034 1.761438 7 H 2.637524 2.177913 1.093162 1.752462 3.076978 8 H 3.082036 2.185741 1.091935 1.770420 2.459571 6 7 8 6 H 0.000000 7 H 2.459558 0.000000 8 H 2.643317 1.761436 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.8051592 19.9252670 19.8847411 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1799764423 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.75D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000201 0.000925 0.000503 Rot= 1.000000 -0.000077 -0.000000 0.000193 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8576422603 A.U. after 5 cycles NFock= 5 Conv=0.86D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000344303 -0.002259488 -0.000820254 2 6 -0.000352513 0.003436854 0.000816697 3 6 -0.000307561 -0.003436866 0.000834590 4 1 0.000316095 0.002259504 -0.000831628 5 1 0.000000511 0.000000071 0.000000088 6 1 0.000000211 -0.000000617 0.000000669 7 1 -0.000000406 -0.000000072 -0.000000378 8 1 -0.000000641 0.000000614 0.000000216 ------------------------------------------------------------------- Cartesian Forces: Max 0.003436866 RMS 0.001241638 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001919144 RMS 0.000565659 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 635 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.76D-06 DEPred=-2.76D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.98D-02 DXNew= 5.0454D-01 5.9540D-02 Trust test= 1.00D+00 RLast= 1.98D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01356 0.05279 0.05352 0.05426 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16050 0.16739 Eigenvalues --- 0.28292 0.34635 0.34636 0.34636 0.34636 Eigenvalues --- 0.34639 0.355961000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.35582380D-02 Quartic linear search produced a step of 0.00114. Iteration 1 RMS(Cart)= 0.00001023 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06439 -0.00000 -0.00000 -0.00000 -0.00000 2.06439 R2 2.89300 0.00000 0.00000 0.00000 0.00000 2.89300 R3 2.06578 -0.00000 0.00000 -0.00000 -0.00000 2.06578 R4 2.06346 -0.00000 -0.00000 -0.00000 -0.00000 2.06346 R5 2.06439 -0.00000 -0.00000 -0.00000 -0.00000 2.06439 R6 2.06578 -0.00000 0.00000 -0.00000 -0.00000 2.06578 R7 2.06346 -0.00000 -0.00000 -0.00000 -0.00000 2.06346 A1 1.94396 -0.00001 0.00000 -0.00002 -0.00002 1.94394 A2 1.86070 0.00066 0.00000 0.00000 0.00001 1.86070 A3 1.89000 -0.00063 -0.00000 0.00001 0.00000 1.89000 A4 1.93897 0.00034 0.00000 0.00000 0.00000 1.93897 A5 1.95123 -0.00034 -0.00000 0.00000 0.00000 1.95123 A6 1.87511 0.00000 -0.00000 0.00001 0.00001 1.87512 A7 1.94396 -0.00001 0.00000 -0.00002 -0.00002 1.94394 A8 1.93896 0.00034 0.00000 0.00000 0.00000 1.93896 A9 1.95124 -0.00034 -0.00000 0.00000 0.00000 1.95124 A10 1.86069 0.00066 0.00000 0.00000 0.00001 1.86070 A11 1.89000 -0.00063 -0.00000 0.00001 0.00000 1.89000 A12 1.87511 0.00000 -0.00000 0.00001 0.00001 1.87512 D1 -0.75049 -0.00192 0.00000 0.00000 0.00000 -0.75049 D2 1.32101 -0.00087 0.00000 -0.00001 -0.00000 1.32101 D3 -2.86759 -0.00086 0.00000 0.00001 0.00001 -2.86758 D4 1.32102 -0.00087 0.00000 -0.00001 -0.00000 1.32102 D5 -2.89065 0.00017 0.00001 -0.00001 -0.00001 -2.89066 D6 -0.79607 0.00018 0.00001 -0.00000 0.00001 -0.79607 D7 -2.86758 -0.00086 0.00000 0.00001 0.00001 -2.86757 D8 -0.79607 0.00018 0.00001 -0.00000 0.00001 -0.79606 D9 1.29851 0.00019 0.00001 0.00001 0.00002 1.29853 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000033 0.001800 YES RMS Displacement 0.000010 0.001200 YES Predicted change in Energy=-5.978977D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0924 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5309 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0932 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0919 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0924 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0932 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0919 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.3805 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.61 -DE/DX = 0.0007 ! ! A3 A(1,2,6) 108.2891 -DE/DX = -0.0006 ! ! A4 A(3,2,5) 111.0946 -DE/DX = 0.0003 ! ! A5 A(3,2,6) 111.797 -DE/DX = -0.0003 ! ! A6 A(5,2,6) 107.436 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.3808 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.0943 -DE/DX = 0.0003 ! ! A9 A(2,3,8) 111.7975 -DE/DX = -0.0003 ! ! A10 A(4,3,7) 106.6096 -DE/DX = 0.0007 ! ! A11 A(4,3,8) 108.2891 -DE/DX = -0.0006 ! ! A12 A(7,3,8) 107.4358 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -43.0002 -DE/DX = -0.0019 ! ! D2 D(1,2,3,7) 75.6885 -DE/DX = -0.0009 ! ! D3 D(1,2,3,8) -164.3009 -DE/DX = -0.0009 ! ! D4 D(5,2,3,4) 75.689 -DE/DX = -0.0009 ! ! D5 D(5,2,3,7) -165.6223 -DE/DX = 0.0002 ! ! D6 D(5,2,3,8) -45.6117 -DE/DX = 0.0002 ! ! D7 D(6,2,3,4) -164.3003 -DE/DX = -0.0009 ! ! D8 D(6,2,3,7) -45.6116 -DE/DX = 0.0002 ! ! D9 D(6,2,3,8) 74.399 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00070548 RMS(Int)= 0.00126604 Iteration 2 RMS(Cart)= 0.00000150 RMS(Int)= 0.00126604 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126604 Iteration 1 RMS(Cart)= 0.00041521 RMS(Int)= 0.00074537 Iteration 2 RMS(Cart)= 0.00024447 RMS(Int)= 0.00083070 Iteration 3 RMS(Cart)= 0.00014395 RMS(Int)= 0.00094611 Iteration 4 RMS(Cart)= 0.00008476 RMS(Int)= 0.00102933 Iteration 5 RMS(Cart)= 0.00004991 RMS(Int)= 0.00108235 Iteration 6 RMS(Cart)= 0.00002939 RMS(Int)= 0.00111474 Iteration 7 RMS(Cart)= 0.00001731 RMS(Int)= 0.00113419 Iteration 8 RMS(Cart)= 0.00001019 RMS(Int)= 0.00114576 Iteration 9 RMS(Cart)= 0.00000600 RMS(Int)= 0.00115261 Iteration 10 RMS(Cart)= 0.00000353 RMS(Int)= 0.00115667 Iteration 11 RMS(Cart)= 0.00000208 RMS(Int)= 0.00115906 Iteration 12 RMS(Cart)= 0.00000123 RMS(Int)= 0.00116046 Iteration 13 RMS(Cart)= 0.00000072 RMS(Int)= 0.00116130 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.712472 -0.377255 1.824133 2 6 0 0.006712 -0.005638 1.090601 3 6 0 1.428218 0.005642 1.658825 4 1 0 1.443599 0.377254 2.685989 5 1 0 -0.316803 1.003994 0.824176 6 1 0 -0.067380 -0.620875 0.191537 7 1 0 1.846237 -1.003993 1.688819 8 1 0 2.101648 0.620873 1.058572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092427 0.000000 3 C 2.180939 1.530910 0.000000 4 H 2.441459 2.180943 1.092427 0.000000 5 H 1.750520 1.093162 2.176797 2.637834 0.000000 6 H 1.772249 1.091935 2.186841 3.082468 1.761433 7 H 2.637822 2.176793 1.093162 1.750516 3.075445 8 H 3.082470 2.186847 1.091935 1.772249 2.459803 6 7 8 6 H 0.000000 7 H 2.459789 0.000000 8 H 2.645444 1.761431 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.8066995 19.9293318 19.8805670 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1800451392 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.75D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000213 -0.001038 -0.000531 Rot= 1.000000 0.000087 0.000000 -0.000217 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8575983035 A.U. after 6 cycles NFock= 6 Conv=0.25D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000405969 -0.002569594 -0.000921431 2 6 -0.000422059 0.004105718 0.000944300 3 6 -0.000345122 -0.004105733 0.000974959 4 1 0.000341165 0.002569615 -0.000947414 5 1 -0.000004991 0.000045433 -0.000185423 6 1 -0.000010920 -0.000083157 0.000149954 7 1 0.000131440 -0.000045435 -0.000130980 8 1 -0.000095482 0.000083155 0.000116035 ------------------------------------------------------------------- Cartesian Forces: Max 0.004105733 RMS 0.001460864 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002223757 RMS 0.000658718 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 636 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01356 0.05262 0.05352 0.05442 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16050 0.16739 Eigenvalues --- 0.28292 0.34635 0.34636 0.34636 0.34636 Eigenvalues --- 0.34639 0.355961000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.55612984D-06 EMin= 1.35600669D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00279834 RMS(Int)= 0.00000627 Iteration 2 RMS(Cart)= 0.00000614 RMS(Int)= 0.00000141 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000141 Iteration 1 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06439 -0.00001 0.00000 -0.00002 -0.00002 2.06436 R2 2.89300 0.00002 0.00000 0.00023 0.00023 2.89323 R3 2.06578 0.00009 0.00000 0.00001 0.00001 2.06579 R4 2.06346 -0.00008 0.00000 -0.00004 -0.00004 2.06341 R5 2.06439 -0.00001 0.00000 -0.00002 -0.00002 2.06436 R6 2.06578 0.00009 0.00000 0.00001 0.00001 2.06579 R7 2.06346 -0.00008 0.00000 -0.00004 -0.00004 2.06341 A1 1.94397 -0.00003 0.00000 0.00006 0.00006 1.94402 A2 1.85772 0.00077 0.00000 0.00257 0.00257 1.86028 A3 1.89286 -0.00073 0.00000 -0.00260 -0.00260 1.89026 A4 1.93740 0.00049 0.00000 0.00150 0.00149 1.93890 A5 1.95278 -0.00045 0.00000 -0.00135 -0.00135 1.95143 A6 1.87510 -0.00001 0.00000 -0.00007 -0.00007 1.87503 A7 1.94397 -0.00003 0.00000 0.00006 0.00006 1.94403 A8 1.93740 0.00049 0.00000 0.00150 0.00149 1.93889 A9 1.95279 -0.00045 0.00000 -0.00135 -0.00135 1.95144 A10 1.85771 0.00077 0.00000 0.00257 0.00257 1.86028 A11 1.89286 -0.00073 0.00000 -0.00260 -0.00260 1.89026 A12 1.87510 -0.00001 0.00000 -0.00007 -0.00007 1.87503 D1 -0.74177 -0.00222 0.00000 0.00000 0.00000 -0.74177 D2 1.32498 -0.00096 0.00000 0.00424 0.00424 1.32922 D3 -2.86365 -0.00094 0.00000 0.00426 0.00426 -2.85939 D4 1.32499 -0.00096 0.00000 0.00424 0.00424 1.32923 D5 -2.89144 0.00031 0.00000 0.00848 0.00848 -2.88296 D6 -0.79689 0.00033 0.00000 0.00850 0.00850 -0.78839 D7 -2.86364 -0.00094 0.00000 0.00426 0.00426 -2.85938 D8 -0.79689 0.00033 0.00000 0.00850 0.00850 -0.78839 D9 1.29766 0.00034 0.00000 0.00852 0.00852 1.30618 Item Value Threshold Converged? Maximum Force 0.000122 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.006691 0.001800 NO RMS Displacement 0.002798 0.001200 NO Predicted change in Energy=-2.767519D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.713213 -0.375731 1.824355 2 6 0 0.006459 -0.004643 1.091052 3 6 0 1.428091 0.004646 1.659326 4 1 0 1.443983 0.375729 2.686660 5 1 0 -0.315681 1.004374 0.820635 6 1 0 -0.067894 -0.623101 0.194251 7 1 0 1.847865 -1.004372 1.685481 8 1 0 2.100151 0.623099 1.060892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092414 0.000000 3 C 2.181078 1.531032 0.000000 4 H 2.441671 2.181083 1.092415 0.000000 5 H 1.752191 1.093167 2.177980 2.640769 0.000000 6 H 1.770555 1.091912 2.185974 3.081483 1.761372 7 H 2.640757 2.177977 1.093167 1.752187 3.076354 8 H 3.081485 2.185981 1.091912 1.770556 2.457506 6 7 8 6 H 0.000000 7 H 2.457493 0.000000 8 H 2.646602 1.761370 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.8111881 19.9225293 19.8814396 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1785245833 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.75D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000200 0.000929 0.000500 Rot= 1.000000 -0.000078 -0.000000 0.000194 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8576010767 A.U. after 5 cycles NFock= 5 Conv=0.88D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000348683 -0.002314448 -0.000829252 2 6 -0.000357230 0.003520524 0.000825549 3 6 -0.000310245 -0.003520535 0.000844253 4 1 0.000319126 0.002314457 -0.000841165 5 1 0.000000523 0.000000081 0.000000100 6 1 0.000000224 -0.000000639 0.000000683 7 1 -0.000000419 -0.000000082 -0.000000386 8 1 -0.000000661 0.000000641 0.000000218 ------------------------------------------------------------------- Cartesian Forces: Max 0.003520535 RMS 0.001270473 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001962501 RMS 0.000578423 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 636 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.77D-06 DEPred=-2.77D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.99D-02 DXNew= 5.0454D-01 5.9716D-02 Trust test= 1.00D+00 RLast= 1.99D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01353 0.05277 0.05352 0.05427 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16049 0.16739 Eigenvalues --- 0.28291 0.34635 0.34636 0.34636 0.34636 Eigenvalues --- 0.34639 0.355981000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.35262002D-02 Quartic linear search produced a step of 0.00116. Iteration 1 RMS(Cart)= 0.00001053 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06436 -0.00000 -0.00000 -0.00000 -0.00000 2.06436 R2 2.89323 0.00000 0.00000 0.00000 0.00000 2.89323 R3 2.06579 -0.00000 0.00000 -0.00000 -0.00000 2.06579 R4 2.06341 -0.00000 -0.00000 -0.00000 -0.00000 2.06341 R5 2.06436 -0.00000 -0.00000 -0.00000 -0.00000 2.06436 R6 2.06579 -0.00000 0.00000 -0.00000 -0.00000 2.06579 R7 2.06341 -0.00000 -0.00000 -0.00000 -0.00000 2.06341 A1 1.94402 -0.00001 0.00000 -0.00002 -0.00002 1.94400 A2 1.86028 0.00067 0.00000 0.00000 0.00001 1.86029 A3 1.89026 -0.00064 -0.00000 0.00001 0.00000 1.89026 A4 1.93890 0.00035 0.00000 0.00000 0.00000 1.93890 A5 1.95143 -0.00035 -0.00000 0.00000 0.00000 1.95144 A6 1.87503 0.00000 -0.00000 0.00001 0.00001 1.87504 A7 1.94403 -0.00001 0.00000 -0.00002 -0.00002 1.94401 A8 1.93889 0.00035 0.00000 0.00000 0.00000 1.93890 A9 1.95144 -0.00035 -0.00000 0.00000 0.00000 1.95144 A10 1.86028 0.00067 0.00000 0.00000 0.00001 1.86028 A11 1.89026 -0.00064 -0.00000 0.00001 0.00000 1.89026 A12 1.87503 0.00000 -0.00000 0.00001 0.00001 1.87504 D1 -0.74177 -0.00196 0.00000 0.00000 0.00000 -0.74177 D2 1.32922 -0.00089 0.00000 -0.00001 -0.00000 1.32922 D3 -2.85939 -0.00088 0.00000 0.00001 0.00001 -2.85938 D4 1.32923 -0.00089 0.00000 -0.00001 -0.00000 1.32923 D5 -2.88296 0.00018 0.00001 -0.00002 -0.00001 -2.88297 D6 -0.78839 0.00019 0.00001 -0.00000 0.00001 -0.78838 D7 -2.85938 -0.00088 0.00000 0.00001 0.00001 -2.85937 D8 -0.78839 0.00019 0.00001 -0.00000 0.00001 -0.78838 D9 1.30618 0.00020 0.00001 0.00001 0.00002 1.30621 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000034 0.001800 YES RMS Displacement 0.000011 0.001200 YES Predicted change in Energy=-6.113067D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0924 -DE/DX = 0.0 ! ! R2 R(2,3) 1.531 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0932 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0919 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0924 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0932 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0919 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.3844 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.5864 -DE/DX = 0.0007 ! ! A3 A(1,2,6) 108.3039 -DE/DX = -0.0006 ! ! A4 A(3,2,5) 111.0907 -DE/DX = 0.0004 ! ! A5 A(3,2,6) 111.809 -DE/DX = -0.0004 ! ! A6 A(5,2,6) 107.4314 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.3847 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.0904 -DE/DX = 0.0004 ! ! A9 A(2,3,8) 111.8095 -DE/DX = -0.0004 ! ! A10 A(4,3,7) 106.5861 -DE/DX = 0.0007 ! ! A11 A(4,3,8) 108.3039 -DE/DX = -0.0006 ! ! A12 A(7,3,8) 107.4313 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -42.5002 -DE/DX = -0.002 ! ! D2 D(1,2,3,7) 76.1589 -DE/DX = -0.0009 ! ! D3 D(1,2,3,8) -163.8309 -DE/DX = -0.0009 ! ! D4 D(5,2,3,4) 76.1593 -DE/DX = -0.0009 ! ! D5 D(5,2,3,7) -165.1816 -DE/DX = 0.0002 ! ! D6 D(5,2,3,8) -45.1715 -DE/DX = 0.0002 ! ! D7 D(6,2,3,4) -163.8304 -DE/DX = -0.0009 ! ! D8 D(6,2,3,7) -45.1714 -DE/DX = 0.0002 ! ! D9 D(6,2,3,8) 74.8388 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00070490 RMS(Int)= 0.00126601 Iteration 2 RMS(Cart)= 0.00000151 RMS(Int)= 0.00126601 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126601 Iteration 1 RMS(Cart)= 0.00041485 RMS(Int)= 0.00074533 Iteration 2 RMS(Cart)= 0.00024425 RMS(Int)= 0.00083066 Iteration 3 RMS(Cart)= 0.00014381 RMS(Int)= 0.00094605 Iteration 4 RMS(Cart)= 0.00008468 RMS(Int)= 0.00102926 Iteration 5 RMS(Cart)= 0.00004986 RMS(Int)= 0.00108227 Iteration 6 RMS(Cart)= 0.00002936 RMS(Int)= 0.00111466 Iteration 7 RMS(Cart)= 0.00001729 RMS(Int)= 0.00113410 Iteration 8 RMS(Cart)= 0.00001018 RMS(Int)= 0.00114567 Iteration 9 RMS(Cart)= 0.00000600 RMS(Int)= 0.00115252 Iteration 10 RMS(Cart)= 0.00000353 RMS(Int)= 0.00115657 Iteration 11 RMS(Cart)= 0.00000208 RMS(Int)= 0.00115896 Iteration 12 RMS(Cart)= 0.00000122 RMS(Int)= 0.00116037 Iteration 13 RMS(Cart)= 0.00000072 RMS(Int)= 0.00116120 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.713134 -0.373283 1.825524 2 6 0 0.006666 -0.005758 1.090553 3 6 0 1.428285 0.005761 1.658823 4 1 0 1.443121 0.373281 2.687453 5 1 0 -0.315482 1.003348 0.820478 6 1 0 -0.068410 -0.624088 0.193724 7 1 0 1.847829 -1.003346 1.685230 8 1 0 2.100887 0.624086 1.060866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092414 0.000000 3 C 2.181087 1.531034 0.000000 4 H 2.439204 2.181092 1.092415 0.000000 5 H 1.750244 1.093167 2.176861 2.641072 0.000000 6 H 1.772384 1.091912 2.187080 3.081907 1.761366 7 H 2.641060 2.176857 1.093166 1.750241 3.074822 8 H 3.081909 2.187087 1.091912 1.772384 2.457736 6 7 8 6 H 0.000000 7 H 2.457722 0.000000 8 H 2.648721 1.761364 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.8127538 19.9265539 19.8773071 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1785955822 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.75D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000210 -0.001040 -0.000526 Rot= 1.000000 0.000087 0.000000 -0.000217 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8575562044 A.U. after 6 cycles NFock= 6 Conv=0.25D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000409549 -0.002624821 -0.000929057 2 6 -0.000426577 0.004189971 0.000951531 3 6 -0.000346833 -0.004189987 0.000983310 4 1 0.000343830 0.002624837 -0.000955407 5 1 -0.000004867 0.000044730 -0.000185686 6 1 -0.000011003 -0.000082656 0.000150259 7 1 0.000131536 -0.000044732 -0.000131266 8 1 -0.000095634 0.000082658 0.000116314 ------------------------------------------------------------------- Cartesian Forces: Max 0.004189987 RMS 0.001489685 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002266908 RMS 0.000671356 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 637 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01353 0.05260 0.05351 0.05443 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16048 0.16739 Eigenvalues --- 0.28291 0.34635 0.34636 0.34636 0.34636 Eigenvalues --- 0.34639 0.355981000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.57543571D-06 EMin= 1.35279879D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00280608 RMS(Int)= 0.00000630 Iteration 2 RMS(Cart)= 0.00000617 RMS(Int)= 0.00000141 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000141 Iteration 1 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06436 -0.00001 0.00000 -0.00002 -0.00002 2.06434 R2 2.89323 0.00002 0.00000 0.00024 0.00024 2.89347 R3 2.06579 0.00009 0.00000 0.00001 0.00001 2.06579 R4 2.06341 -0.00008 0.00000 -0.00004 -0.00004 2.06337 R5 2.06437 -0.00001 0.00000 -0.00002 -0.00002 2.06434 R6 2.06579 0.00009 0.00000 0.00001 0.00001 2.06579 R7 2.06341 -0.00008 0.00000 -0.00004 -0.00004 2.06337 A1 1.94403 -0.00003 0.00000 0.00006 0.00006 1.94409 A2 1.85731 0.00079 0.00000 0.00258 0.00257 1.85988 A3 1.89312 -0.00075 0.00000 -0.00261 -0.00261 1.89051 A4 1.93734 0.00049 0.00000 0.00150 0.00150 1.93883 A5 1.95299 -0.00045 0.00000 -0.00135 -0.00135 1.95164 A6 1.87502 -0.00001 0.00000 -0.00007 -0.00007 1.87495 A7 1.94404 -0.00003 0.00000 0.00006 0.00006 1.94410 A8 1.93733 0.00049 0.00000 0.00150 0.00150 1.93883 A9 1.95300 -0.00045 0.00000 -0.00135 -0.00135 1.95165 A10 1.85730 0.00079 0.00000 0.00258 0.00257 1.85987 A11 1.89312 -0.00075 0.00000 -0.00261 -0.00261 1.89051 A12 1.87502 -0.00001 0.00000 -0.00007 -0.00007 1.87495 D1 -0.73304 -0.00227 0.00000 0.00000 0.00000 -0.73304 D2 1.33319 -0.00097 0.00000 0.00425 0.00425 1.33744 D3 -2.85545 -0.00096 0.00000 0.00427 0.00427 -2.85118 D4 1.33320 -0.00097 0.00000 0.00425 0.00425 1.33745 D5 -2.88375 0.00032 0.00000 0.00850 0.00850 -2.87525 D6 -0.78921 0.00033 0.00000 0.00853 0.00853 -0.78068 D7 -2.85544 -0.00096 0.00000 0.00427 0.00427 -2.85117 D8 -0.78921 0.00033 0.00000 0.00853 0.00853 -0.78068 D9 1.30534 0.00035 0.00000 0.00855 0.00855 1.31388 Item Value Threshold Converged? Maximum Force 0.000122 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.006711 0.001800 NO RMS Displacement 0.002806 0.001200 NO Predicted change in Energy=-2.776942D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.713874 -0.371752 1.825741 2 6 0 0.006412 -0.004758 1.091001 3 6 0 1.428160 0.004761 1.659322 4 1 0 1.443507 0.371750 2.688120 5 1 0 -0.314357 1.003713 0.816927 6 1 0 -0.068937 -0.626309 0.196452 7 1 0 1.849462 -1.003712 1.681882 8 1 0 2.099388 0.626307 1.063206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092401 0.000000 3 C 2.181231 1.531158 0.000000 4 H 2.439423 2.181236 1.092402 0.000000 5 H 1.751920 1.093171 2.178049 2.644018 0.000000 6 H 1.770685 1.091889 2.186215 3.080912 1.761304 7 H 2.644005 2.178046 1.093171 1.751916 3.075714 8 H 3.080914 2.186222 1.091889 1.770685 2.455454 6 7 8 6 H 0.000000 7 H 2.455441 0.000000 8 H 2.649895 1.761302 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.8173549 19.9196984 19.8780873 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1770377182 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.75D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000199 0.000933 0.000497 Rot= 1.000000 -0.000078 -0.000000 0.000195 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8575589872 A.U. after 5 cycles NFock= 5 Conv=0.89D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000352703 -0.002368208 -0.000837346 2 6 -0.000361588 0.003602381 0.000833499 3 6 -0.000312566 -0.003602392 0.000853014 4 1 0.000321795 0.002368211 -0.000849800 5 1 0.000000534 0.000000092 0.000000113 6 1 0.000000235 -0.000000660 0.000000696 7 1 -0.000000433 -0.000000092 -0.000000395 8 1 -0.000000681 0.000000667 0.000000220 ------------------------------------------------------------------- Cartesian Forces: Max 0.003602392 RMS 0.001298609 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002004736 RMS 0.000590854 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 637 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.78D-06 DEPred=-2.78D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.00D-02 DXNew= 5.0454D-01 5.9896D-02 Trust test= 1.00D+00 RLast= 2.00D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01349 0.05274 0.05351 0.05428 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16048 0.16739 Eigenvalues --- 0.28290 0.34635 0.34636 0.34636 0.34636 Eigenvalues --- 0.34638 0.355991000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.34934219D-02 Quartic linear search produced a step of 0.00119. Iteration 1 RMS(Cart)= 0.00001083 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06434 -0.00000 -0.00000 -0.00000 -0.00000 2.06434 R2 2.89347 0.00000 0.00000 0.00000 0.00000 2.89347 R3 2.06579 -0.00000 0.00000 -0.00000 -0.00000 2.06579 R4 2.06337 -0.00000 -0.00000 -0.00000 -0.00000 2.06337 R5 2.06434 -0.00000 -0.00000 -0.00000 -0.00000 2.06434 R6 2.06579 -0.00000 0.00000 -0.00000 -0.00000 2.06579 R7 2.06337 -0.00000 -0.00000 -0.00000 -0.00000 2.06337 A1 1.94409 -0.00001 0.00000 -0.00002 -0.00002 1.94407 A2 1.85988 0.00069 0.00000 0.00000 0.00001 1.85989 A3 1.89051 -0.00066 -0.00000 0.00001 0.00000 1.89051 A4 1.93883 0.00036 0.00000 0.00000 0.00000 1.93884 A5 1.95164 -0.00036 -0.00000 0.00000 0.00000 1.95164 A6 1.87495 0.00000 -0.00000 0.00001 0.00001 1.87496 A7 1.94410 -0.00001 0.00000 -0.00002 -0.00002 1.94408 A8 1.93883 0.00036 0.00000 0.00000 0.00000 1.93883 A9 1.95165 -0.00036 -0.00000 0.00000 0.00000 1.95165 A10 1.85987 0.00069 0.00000 0.00000 0.00001 1.85988 A11 1.89051 -0.00066 -0.00000 0.00001 0.00000 1.89051 A12 1.87495 0.00000 -0.00000 0.00001 0.00001 1.87496 D1 -0.73304 -0.00200 0.00000 0.00000 0.00000 -0.73304 D2 1.33744 -0.00091 0.00001 -0.00001 -0.00000 1.33744 D3 -2.85118 -0.00090 0.00001 0.00001 0.00001 -2.85116 D4 1.33745 -0.00091 0.00001 -0.00001 -0.00000 1.33745 D5 -2.87525 0.00018 0.00001 -0.00002 -0.00001 -2.87525 D6 -0.78068 0.00019 0.00001 -0.00000 0.00001 -0.78067 D7 -2.85117 -0.00090 0.00001 0.00001 0.00001 -2.85115 D8 -0.78068 0.00019 0.00001 -0.00000 0.00001 -0.78067 D9 1.31388 0.00020 0.00001 0.00001 0.00002 1.31391 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000035 0.001800 YES RMS Displacement 0.000011 0.001200 YES Predicted change in Energy=-6.243432D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0924 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5312 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0932 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0919 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0924 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0932 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0919 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.3884 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.5633 -DE/DX = 0.0007 ! ! A3 A(1,2,6) 108.3181 -DE/DX = -0.0007 ! ! A4 A(3,2,5) 111.087 -DE/DX = 0.0004 ! ! A5 A(3,2,6) 111.8207 -DE/DX = -0.0004 ! ! A6 A(5,2,6) 107.4268 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.3887 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.0867 -DE/DX = 0.0004 ! ! A9 A(2,3,8) 111.8213 -DE/DX = -0.0004 ! ! A10 A(4,3,7) 106.5629 -DE/DX = 0.0007 ! ! A11 A(4,3,8) 108.3181 -DE/DX = -0.0007 ! ! A12 A(7,3,8) 107.4266 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -42.0002 -DE/DX = -0.002 ! ! D2 D(1,2,3,7) 76.6299 -DE/DX = -0.0009 ! ! D3 D(1,2,3,8) -163.3603 -DE/DX = -0.0009 ! ! D4 D(5,2,3,4) 76.6304 -DE/DX = -0.0009 ! ! D5 D(5,2,3,7) -164.7395 -DE/DX = 0.0002 ! ! D6 D(5,2,3,8) -44.7297 -DE/DX = 0.0002 ! ! D7 D(6,2,3,4) -163.3598 -DE/DX = -0.0009 ! ! D8 D(6,2,3,7) -44.7297 -DE/DX = 0.0002 ! ! D9 D(6,2,3,8) 75.2801 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00070432 RMS(Int)= 0.00126599 Iteration 2 RMS(Cart)= 0.00000151 RMS(Int)= 0.00126599 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126599 Iteration 1 RMS(Cart)= 0.00041450 RMS(Int)= 0.00074528 Iteration 2 RMS(Cart)= 0.00024403 RMS(Int)= 0.00083061 Iteration 3 RMS(Cart)= 0.00014368 RMS(Int)= 0.00094599 Iteration 4 RMS(Cart)= 0.00008460 RMS(Int)= 0.00102919 Iteration 5 RMS(Cart)= 0.00004981 RMS(Int)= 0.00108219 Iteration 6 RMS(Cart)= 0.00002933 RMS(Int)= 0.00111457 Iteration 7 RMS(Cart)= 0.00001727 RMS(Int)= 0.00113401 Iteration 8 RMS(Cart)= 0.00001017 RMS(Int)= 0.00114557 Iteration 9 RMS(Cart)= 0.00000599 RMS(Int)= 0.00115242 Iteration 10 RMS(Cart)= 0.00000353 RMS(Int)= 0.00115647 Iteration 11 RMS(Cart)= 0.00000208 RMS(Int)= 0.00115886 Iteration 12 RMS(Cart)= 0.00000122 RMS(Int)= 0.00116027 Iteration 13 RMS(Cart)= 0.00000072 RMS(Int)= 0.00116109 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.713797 -0.369299 1.826897 2 6 0 0.006616 -0.005875 1.090508 3 6 0 1.428352 0.005878 1.658824 4 1 0 1.442654 0.369297 2.688904 5 1 0 -0.314160 1.002685 0.816772 6 1 0 -0.069448 -0.627298 0.195931 7 1 0 1.849426 -1.002684 1.681634 8 1 0 2.100118 0.627296 1.063181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092402 0.000000 3 C 2.181240 1.531160 0.000000 4 H 2.436978 2.181245 1.092402 0.000000 5 H 1.749972 1.093171 2.176930 2.644325 0.000000 6 H 1.772512 1.091889 2.187321 3.081326 1.761299 7 H 2.644313 2.176926 1.093171 1.749968 3.074182 8 H 3.081328 2.187327 1.091889 1.772512 2.455682 6 7 8 6 H 0.000000 7 H 2.455668 0.000000 8 H 2.652008 1.761297 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.8189452 19.9236825 19.8739968 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1771109742 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.75D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000208 -0.001042 -0.000520 Rot= 1.000000 0.000087 0.000000 -0.000218 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8575132236 A.U. after 6 cycles NFock= 6 Conv=0.25D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000412768 -0.002678835 -0.000935779 2 6 -0.000430724 0.004272398 0.000957861 3 6 -0.000348192 -0.004272415 0.000990754 4 1 0.000346135 0.002678847 -0.000962497 5 1 -0.000004740 0.000044023 -0.000185946 6 1 -0.000011086 -0.000082154 0.000150567 7 1 0.000131626 -0.000044025 -0.000131553 8 1 -0.000095788 0.000082161 0.000116594 ------------------------------------------------------------------- Cartesian Forces: Max 0.004272415 RMS 0.001517805 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002308933 RMS 0.000683664 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 638 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01350 0.05257 0.05350 0.05444 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16047 0.16739 Eigenvalues --- 0.28290 0.34635 0.34636 0.34636 0.34636 Eigenvalues --- 0.34638 0.355991000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.59525765D-06 EMin= 1.34951683D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00281405 RMS(Int)= 0.00000634 Iteration 2 RMS(Cart)= 0.00000621 RMS(Int)= 0.00000142 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000142 Iteration 1 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06434 -0.00001 0.00000 -0.00002 -0.00002 2.06431 R2 2.89347 0.00002 0.00000 0.00024 0.00024 2.89371 R3 2.06579 0.00009 0.00000 0.00001 0.00001 2.06580 R4 2.06337 -0.00008 0.00000 -0.00004 -0.00004 2.06333 R5 2.06434 -0.00001 0.00000 -0.00002 -0.00002 2.06432 R6 2.06579 0.00009 0.00000 0.00001 0.00001 2.06580 R7 2.06337 -0.00008 0.00000 -0.00004 -0.00004 2.06333 A1 1.94410 -0.00003 0.00000 0.00007 0.00006 1.94417 A2 1.85690 0.00080 0.00000 0.00258 0.00258 1.85948 A3 1.89337 -0.00076 0.00000 -0.00262 -0.00262 1.89075 A4 1.93727 0.00050 0.00000 0.00150 0.00150 1.93877 A5 1.95320 -0.00046 0.00000 -0.00135 -0.00135 1.95184 A6 1.87494 -0.00001 0.00000 -0.00008 -0.00008 1.87487 A7 1.94411 -0.00003 0.00000 0.00007 0.00006 1.94417 A8 1.93727 0.00050 0.00000 0.00151 0.00150 1.93877 A9 1.95321 -0.00046 0.00000 -0.00135 -0.00135 1.95185 A10 1.85690 0.00080 0.00000 0.00258 0.00258 1.85948 A11 1.89337 -0.00076 0.00000 -0.00262 -0.00262 1.89074 A12 1.87494 -0.00001 0.00000 -0.00008 -0.00007 1.87487 D1 -0.72432 -0.00231 0.00000 0.00000 0.00000 -0.72431 D2 1.34141 -0.00099 0.00000 0.00426 0.00427 1.34568 D3 -2.84724 -0.00098 0.00000 0.00429 0.00429 -2.84295 D4 1.34142 -0.00099 0.00000 0.00426 0.00427 1.34569 D5 -2.87603 0.00032 0.00000 0.00853 0.00853 -2.86750 D6 -0.78150 0.00034 0.00000 0.00855 0.00855 -0.77295 D7 -2.84723 -0.00098 0.00000 0.00429 0.00429 -2.84294 D8 -0.78150 0.00034 0.00000 0.00855 0.00855 -0.77294 D9 1.31304 0.00035 0.00000 0.00858 0.00857 1.32161 Item Value Threshold Converged? Maximum Force 0.000122 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.006732 0.001800 NO RMS Displacement 0.002814 0.001200 NO Predicted change in Energy=-2.786629D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.714536 -0.367761 1.827110 2 6 0 0.006362 -0.004870 1.090953 3 6 0 1.428229 0.004874 1.659321 4 1 0 1.443043 0.367759 2.689568 5 1 0 -0.313032 1.003037 0.813210 6 1 0 -0.069988 -0.629514 0.198674 7 1 0 1.851065 -1.003035 1.678275 8 1 0 2.098618 0.629513 1.065540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092388 0.000000 3 C 2.181388 1.531288 0.000000 4 H 2.437205 2.181393 1.092389 0.000000 5 H 1.751653 1.093175 2.178124 2.647281 0.000000 6 H 1.770808 1.091866 2.186457 3.080320 1.761235 7 H 2.647269 2.178120 1.093174 1.751649 3.075057 8 H 3.080322 2.186463 1.091866 1.770808 2.453415 6 7 8 6 H 0.000000 7 H 2.453402 0.000000 8 H 2.653198 1.761233 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.8236566 19.9167756 19.8746856 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1755164839 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.75D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000197 0.000937 0.000494 Rot= 1.000000 -0.000078 0.000000 0.000196 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8575160162 A.U. after 5 cycles NFock= 5 Conv=0.91D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000356363 -0.002420725 -0.000844540 2 6 -0.000365584 0.003682358 0.000840550 3 6 -0.000314530 -0.003682369 0.000860875 4 1 0.000324107 0.002420723 -0.000857535 5 1 0.000000545 0.000000104 0.000000125 6 1 0.000000246 -0.000000680 0.000000710 7 1 -0.000000447 -0.000000102 -0.000000405 8 1 -0.000000700 0.000000692 0.000000220 ------------------------------------------------------------------- Cartesian Forces: Max 0.003682369 RMS 0.001326026 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002045821 RMS 0.000602946 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 638 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.79D-06 DEPred=-2.79D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.00D-02 DXNew= 5.0454D-01 6.0082D-02 Trust test= 1.00D+00 RLast= 2.00D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01346 0.05272 0.05350 0.05429 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16047 0.16739 Eigenvalues --- 0.28289 0.34635 0.34636 0.34636 0.34636 Eigenvalues --- 0.34638 0.356001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.34599199D-02 Quartic linear search produced a step of 0.00121. Iteration 1 RMS(Cart)= 0.00001112 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06431 -0.00000 -0.00000 -0.00000 -0.00000 2.06431 R2 2.89371 0.00000 0.00000 0.00000 0.00000 2.89372 R3 2.06580 -0.00000 0.00000 -0.00000 -0.00000 2.06580 R4 2.06333 -0.00000 -0.00000 -0.00000 -0.00000 2.06333 R5 2.06432 -0.00000 -0.00000 -0.00000 -0.00000 2.06432 R6 2.06580 -0.00000 0.00000 -0.00000 -0.00000 2.06580 R7 2.06333 -0.00000 -0.00000 -0.00000 -0.00000 2.06333 A1 1.94417 -0.00001 0.00000 -0.00002 -0.00002 1.94415 A2 1.85948 0.00070 0.00000 0.00000 0.00001 1.85949 A3 1.89075 -0.00067 -0.00000 0.00001 0.00000 1.89075 A4 1.93877 0.00037 0.00000 0.00000 0.00000 1.93878 A5 1.95184 -0.00036 -0.00000 0.00000 0.00000 1.95184 A6 1.87487 0.00000 -0.00000 0.00001 0.00001 1.87488 A7 1.94417 -0.00001 0.00000 -0.00002 -0.00002 1.94415 A8 1.93877 0.00037 0.00000 0.00000 0.00000 1.93877 A9 1.95185 -0.00036 -0.00000 0.00000 0.00000 1.95185 A10 1.85948 0.00070 0.00000 0.00000 0.00001 1.85948 A11 1.89074 -0.00067 -0.00000 0.00001 0.00000 1.89075 A12 1.87487 0.00000 -0.00000 0.00001 0.00001 1.87488 D1 -0.72431 -0.00205 0.00000 0.00000 0.00000 -0.72431 D2 1.34568 -0.00093 0.00001 -0.00001 -0.00000 1.34568 D3 -2.84295 -0.00092 0.00001 0.00001 0.00001 -2.84294 D4 1.34569 -0.00093 0.00001 -0.00001 -0.00000 1.34569 D5 -2.86750 0.00018 0.00001 -0.00002 -0.00001 -2.86751 D6 -0.77295 0.00019 0.00001 -0.00000 0.00001 -0.77294 D7 -2.84294 -0.00092 0.00001 0.00001 0.00001 -2.84293 D8 -0.77294 0.00019 0.00001 -0.00000 0.00001 -0.77294 D9 1.32161 0.00020 0.00001 0.00001 0.00002 1.32164 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000036 0.001800 YES RMS Displacement 0.000011 0.001200 YES Predicted change in Energy=-6.369973D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0924 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5313 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0932 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0919 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0924 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0932 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0919 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.3925 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.5405 -DE/DX = 0.0007 ! ! A3 A(1,2,6) 108.3317 -DE/DX = -0.0007 ! ! A4 A(3,2,5) 111.0836 -DE/DX = 0.0004 ! ! A5 A(3,2,6) 111.8324 -DE/DX = -0.0004 ! ! A6 A(5,2,6) 107.422 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.3929 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.0833 -DE/DX = 0.0004 ! ! A9 A(2,3,8) 111.8329 -DE/DX = -0.0004 ! ! A10 A(4,3,7) 106.5401 -DE/DX = 0.0007 ! ! A11 A(4,3,8) 108.3317 -DE/DX = -0.0007 ! ! A12 A(7,3,8) 107.4219 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -41.5002 -DE/DX = -0.002 ! ! D2 D(1,2,3,7) 77.1018 -DE/DX = -0.0009 ! ! D3 D(1,2,3,8) -162.8889 -DE/DX = -0.0009 ! ! D4 D(5,2,3,4) 77.1022 -DE/DX = -0.0009 ! ! D5 D(5,2,3,7) -164.2958 -DE/DX = 0.0002 ! ! D6 D(5,2,3,8) -44.2865 -DE/DX = 0.0002 ! ! D7 D(6,2,3,4) -162.8884 -DE/DX = -0.0009 ! ! D8 D(6,2,3,7) -44.2865 -DE/DX = 0.0002 ! ! D9 D(6,2,3,8) 75.7228 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00070375 RMS(Int)= 0.00126596 Iteration 2 RMS(Cart)= 0.00000151 RMS(Int)= 0.00126596 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126596 Iteration 1 RMS(Cart)= 0.00041414 RMS(Int)= 0.00074524 Iteration 2 RMS(Cart)= 0.00024381 RMS(Int)= 0.00083056 Iteration 3 RMS(Cart)= 0.00014355 RMS(Int)= 0.00094593 Iteration 4 RMS(Cart)= 0.00008452 RMS(Int)= 0.00102912 Iteration 5 RMS(Cart)= 0.00004976 RMS(Int)= 0.00108211 Iteration 6 RMS(Cart)= 0.00002930 RMS(Int)= 0.00111448 Iteration 7 RMS(Cart)= 0.00001725 RMS(Int)= 0.00113391 Iteration 8 RMS(Cart)= 0.00001016 RMS(Int)= 0.00114547 Iteration 9 RMS(Cart)= 0.00000598 RMS(Int)= 0.00115232 Iteration 10 RMS(Cart)= 0.00000352 RMS(Int)= 0.00115637 Iteration 11 RMS(Cart)= 0.00000207 RMS(Int)= 0.00115875 Iteration 12 RMS(Cart)= 0.00000122 RMS(Int)= 0.00116016 Iteration 13 RMS(Cart)= 0.00000072 RMS(Int)= 0.00116099 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.714459 -0.365305 1.828253 2 6 0 0.006565 -0.005989 1.090465 3 6 0 1.428419 0.005993 1.658829 4 1 0 1.442200 0.365303 2.690343 5 1 0 -0.312837 1.002008 0.813058 6 1 0 -0.070495 -0.630505 0.198158 7 1 0 1.851028 -1.002006 1.678031 8 1 0 2.099341 0.630504 1.065515 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092389 0.000000 3 C 2.181397 1.531290 0.000000 4 H 2.434782 2.181402 1.092390 0.000000 5 H 1.749704 1.093174 2.177004 2.647593 0.000000 6 H 1.772633 1.091866 2.187562 3.080724 1.761229 7 H 2.647580 2.177000 1.093174 1.749700 3.073526 8 H 3.080726 2.187569 1.091866 1.772633 2.453641 6 7 8 6 H 0.000000 7 H 2.453627 0.000000 8 H 2.655303 1.761228 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.8252705 19.9207189 19.8706375 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1755919628 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.75D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000206 -0.001043 -0.000514 Rot= 1.000000 0.000087 0.000000 -0.000218 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8574693859 A.U. after 6 cycles NFock= 6 Conv=0.24D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000415627 -0.002731594 -0.000941602 2 6 -0.000434500 0.004352932 0.000963294 3 6 -0.000349202 -0.004352951 0.000997291 4 1 0.000348084 0.002731601 -0.000968689 5 1 -0.000004609 0.000043311 -0.000186202 6 1 -0.000011168 -0.000081652 0.000150876 7 1 0.000131711 -0.000043312 -0.000131840 8 1 -0.000095943 0.000081664 0.000116873 ------------------------------------------------------------------- Cartesian Forces: Max 0.004352951 RMS 0.001545206 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002349804 RMS 0.000695635 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 639 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01346 0.05255 0.05349 0.05445 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16046 0.16739 Eigenvalues --- 0.28289 0.34635 0.34636 0.34636 0.34636 Eigenvalues --- 0.34638 0.356011000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.61558925D-06 EMin= 1.34616251D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00282223 RMS(Int)= 0.00000637 Iteration 2 RMS(Cart)= 0.00000624 RMS(Int)= 0.00000143 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000143 Iteration 1 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06432 -0.00001 0.00000 -0.00003 -0.00003 2.06429 R2 2.89372 0.00002 0.00000 0.00025 0.00025 2.89397 R3 2.06580 0.00009 0.00000 0.00001 0.00001 2.06581 R4 2.06333 -0.00008 0.00000 -0.00004 -0.00004 2.06328 R5 2.06432 -0.00001 0.00000 -0.00003 -0.00003 2.06429 R6 2.06580 0.00009 0.00000 0.00001 0.00001 2.06581 R7 2.06333 -0.00008 0.00000 -0.00004 -0.00004 2.06328 A1 1.94418 -0.00003 0.00000 0.00007 0.00007 1.94424 A2 1.85650 0.00082 0.00000 0.00259 0.00259 1.85909 A3 1.89360 -0.00077 0.00000 -0.00263 -0.00263 1.89097 A4 1.93721 0.00051 0.00000 0.00151 0.00151 1.93872 A5 1.95340 -0.00047 0.00000 -0.00135 -0.00136 1.95204 A6 1.87486 -0.00001 0.00000 -0.00008 -0.00008 1.87478 A7 1.94418 -0.00003 0.00000 0.00007 0.00007 1.94425 A8 1.93721 0.00051 0.00000 0.00151 0.00151 1.93872 A9 1.95341 -0.00047 0.00000 -0.00135 -0.00136 1.95205 A10 1.85650 0.00082 0.00000 0.00259 0.00259 1.85908 A11 1.89360 -0.00077 0.00000 -0.00263 -0.00263 1.89097 A12 1.87486 -0.00001 0.00000 -0.00008 -0.00008 1.87478 D1 -0.71559 -0.00235 0.00000 0.00000 0.00000 -0.71559 D2 1.34965 -0.00101 0.00000 0.00428 0.00428 1.35393 D3 -2.83901 -0.00100 0.00000 0.00430 0.00430 -2.83471 D4 1.34966 -0.00101 0.00000 0.00428 0.00428 1.35394 D5 -2.86829 0.00032 0.00000 0.00856 0.00856 -2.85973 D6 -0.77376 0.00034 0.00000 0.00858 0.00858 -0.76518 D7 -2.83900 -0.00100 0.00000 0.00430 0.00430 -2.83470 D8 -0.77376 0.00034 0.00000 0.00858 0.00858 -0.76518 D9 1.32077 0.00036 0.00000 0.00860 0.00860 1.32937 Item Value Threshold Converged? Maximum Force 0.000122 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.006753 0.001800 NO RMS Displacement 0.002822 0.001200 NO Predicted change in Energy=-2.796577D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.715198 -0.363760 1.828462 2 6 0 0.006310 -0.004980 1.090907 3 6 0 1.428299 0.004984 1.659324 4 1 0 1.442591 0.363758 2.691003 5 1 0 -0.311705 1.002345 0.809484 6 1 0 -0.071047 -0.632717 0.200916 7 1 0 1.852672 -1.002344 1.674662 8 1 0 2.097840 0.632716 1.067895 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092375 0.000000 3 C 2.181549 1.531421 0.000000 4 H 2.435018 2.181554 1.092376 0.000000 5 H 1.751389 1.093177 2.178204 2.650559 0.000000 6 H 1.770924 1.091843 2.186699 3.079707 1.761164 7 H 2.650547 2.178200 1.093177 1.751385 3.074384 8 H 3.079709 2.186706 1.091843 1.770924 2.451389 6 7 8 6 H 0.000000 7 H 2.451376 0.000000 8 H 2.656510 1.761162 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.8300899 19.9137622 19.8712362 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1739615376 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.75D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000196 0.000941 0.000492 Rot= 1.000000 -0.000079 0.000000 0.000197 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8574721886 A.U. after 5 cycles NFock= 5 Conv=0.92D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000359663 -0.002471957 -0.000850838 2 6 -0.000369219 0.003760391 0.000846708 3 6 -0.000316140 -0.003760401 0.000867838 4 1 0.000326064 0.002471948 -0.000864374 5 1 0.000000556 0.000000115 0.000000137 6 1 0.000000255 -0.000000700 0.000000724 7 1 -0.000000460 -0.000000113 -0.000000415 8 1 -0.000000719 0.000000717 0.000000220 ------------------------------------------------------------------- Cartesian Forces: Max 0.003760401 RMS 0.001352703 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002085726 RMS 0.000614688 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 639 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.80D-06 DEPred=-2.80D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.01D-02 DXNew= 5.0454D-01 6.0272D-02 Trust test= 1.00D+00 RLast= 2.01D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01343 0.05270 0.05349 0.05430 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16046 0.16739 Eigenvalues --- 0.28289 0.34635 0.34636 0.34636 0.34636 Eigenvalues --- 0.34638 0.356021000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.34257102D-02 Quartic linear search produced a step of 0.00124. Iteration 1 RMS(Cart)= 0.00001141 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06429 -0.00000 -0.00000 -0.00000 -0.00000 2.06429 R2 2.89397 0.00000 0.00000 0.00000 0.00000 2.89397 R3 2.06581 -0.00000 0.00000 -0.00000 -0.00000 2.06581 R4 2.06328 -0.00000 -0.00000 -0.00000 -0.00000 2.06328 R5 2.06429 -0.00000 -0.00000 -0.00000 -0.00000 2.06429 R6 2.06581 -0.00000 0.00000 -0.00000 -0.00000 2.06580 R7 2.06328 -0.00000 -0.00000 -0.00000 -0.00000 2.06328 A1 1.94424 -0.00001 0.00000 -0.00002 -0.00002 1.94422 A2 1.85909 0.00071 0.00000 0.00000 0.00001 1.85910 A3 1.89097 -0.00068 -0.00000 0.00001 0.00000 1.89098 A4 1.93872 0.00037 0.00000 0.00000 0.00000 1.93872 A5 1.95204 -0.00037 -0.00000 0.00000 0.00000 1.95204 A6 1.87478 0.00000 -0.00000 0.00001 0.00001 1.87479 A7 1.94425 -0.00001 0.00000 -0.00002 -0.00002 1.94423 A8 1.93872 0.00037 0.00000 0.00000 0.00000 1.93872 A9 1.95205 -0.00037 -0.00000 0.00000 0.00000 1.95205 A10 1.85908 0.00071 0.00000 0.00000 0.00001 1.85909 A11 1.89097 -0.00068 -0.00000 0.00001 0.00000 1.89097 A12 1.87478 0.00000 -0.00000 0.00001 0.00001 1.87479 D1 -0.71559 -0.00209 0.00000 0.00000 0.00000 -0.71559 D2 1.35393 -0.00095 0.00001 -0.00001 -0.00000 1.35393 D3 -2.83471 -0.00094 0.00001 0.00001 0.00001 -2.83470 D4 1.35394 -0.00095 0.00001 -0.00001 -0.00000 1.35393 D5 -2.85973 0.00019 0.00001 -0.00002 -0.00001 -2.85974 D6 -0.76518 0.00020 0.00001 -0.00000 0.00001 -0.76517 D7 -2.83470 -0.00094 0.00001 0.00001 0.00001 -2.83469 D8 -0.76518 0.00020 0.00001 -0.00000 0.00001 -0.76517 D9 1.32937 0.00021 0.00001 0.00001 0.00002 1.32939 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000037 0.001800 YES RMS Displacement 0.000011 0.001200 YES Predicted change in Energy=-6.492591D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0924 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5314 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0932 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0918 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0924 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0932 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0918 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.3969 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.5181 -DE/DX = 0.0007 ! ! A3 A(1,2,6) 108.3447 -DE/DX = -0.0007 ! ! A4 A(3,2,5) 111.0805 -DE/DX = 0.0004 ! ! A5 A(3,2,6) 111.8439 -DE/DX = -0.0004 ! ! A6 A(5,2,6) 107.4172 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.3972 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.0802 -DE/DX = 0.0004 ! ! A9 A(2,3,8) 111.8444 -DE/DX = -0.0004 ! ! A10 A(4,3,7) 106.5177 -DE/DX = 0.0007 ! ! A11 A(4,3,8) 108.3447 -DE/DX = -0.0007 ! ! A12 A(7,3,8) 107.4171 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -41.0002 -DE/DX = -0.0021 ! ! D2 D(1,2,3,7) 77.5744 -DE/DX = -0.0009 ! ! D3 D(1,2,3,8) -162.4168 -DE/DX = -0.0009 ! ! D4 D(5,2,3,4) 77.5749 -DE/DX = -0.0009 ! ! D5 D(5,2,3,7) -163.8505 -DE/DX = 0.0002 ! ! D6 D(5,2,3,8) -43.8417 -DE/DX = 0.0002 ! ! D7 D(6,2,3,4) -162.4163 -DE/DX = -0.0009 ! ! D8 D(6,2,3,7) -43.8417 -DE/DX = 0.0002 ! ! D9 D(6,2,3,8) 76.1671 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00070318 RMS(Int)= 0.00126594 Iteration 2 RMS(Cart)= 0.00000151 RMS(Int)= 0.00126593 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126593 Iteration 1 RMS(Cart)= 0.00041379 RMS(Int)= 0.00074519 Iteration 2 RMS(Cart)= 0.00024360 RMS(Int)= 0.00083051 Iteration 3 RMS(Cart)= 0.00014341 RMS(Int)= 0.00094587 Iteration 4 RMS(Cart)= 0.00008443 RMS(Int)= 0.00102905 Iteration 5 RMS(Cart)= 0.00004971 RMS(Int)= 0.00108202 Iteration 6 RMS(Cart)= 0.00002927 RMS(Int)= 0.00111439 Iteration 7 RMS(Cart)= 0.00001723 RMS(Int)= 0.00113382 Iteration 8 RMS(Cart)= 0.00001015 RMS(Int)= 0.00114537 Iteration 9 RMS(Cart)= 0.00000597 RMS(Int)= 0.00115222 Iteration 10 RMS(Cart)= 0.00000352 RMS(Int)= 0.00115626 Iteration 11 RMS(Cart)= 0.00000207 RMS(Int)= 0.00115865 Iteration 12 RMS(Cart)= 0.00000122 RMS(Int)= 0.00116006 Iteration 13 RMS(Cart)= 0.00000072 RMS(Int)= 0.00116088 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.715122 -0.361299 1.829590 2 6 0 0.006510 -0.006101 1.090425 3 6 0 1.428486 0.006104 1.658837 4 1 0 1.441757 0.361298 2.691769 5 1 0 -0.311513 1.001314 0.809334 6 1 0 -0.071549 -0.633710 0.200406 7 1 0 1.852636 -1.001313 1.674421 8 1 0 2.098555 0.633708 1.067871 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092376 0.000000 3 C 2.181558 1.531423 0.000000 4 H 2.432617 2.181563 1.092377 0.000000 5 H 1.749440 1.093177 2.177084 2.650875 0.000000 6 H 1.772748 1.091843 2.187804 3.080102 1.761159 7 H 2.650863 2.177080 1.093177 1.749436 3.072854 8 H 3.080103 2.187811 1.091843 1.772748 2.451613 6 7 8 6 H 0.000000 7 H 2.451600 0.000000 8 H 2.658608 1.761157 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.8317265 19.9176645 19.8672308 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1740391938 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.75D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000204 -0.001045 -0.000508 Rot= 1.000000 0.000087 0.000000 -0.000218 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8574247168 A.U. after 6 cycles NFock= 6 Conv=0.24D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000418124 -0.002783054 -0.000946531 2 6 -0.000437903 0.004431509 0.000967837 3 6 -0.000349866 -0.004431528 0.001002926 4 1 0.000349678 0.002783057 -0.000973987 5 1 -0.000004473 0.000042595 -0.000186455 6 1 -0.000011251 -0.000081150 0.000151188 7 1 0.000131791 -0.000042595 -0.000132129 8 1 -0.000096100 0.000081165 0.000117152 ------------------------------------------------------------------- Cartesian Forces: Max 0.004431528 RMS 0.001571865 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002389492 RMS 0.000707259 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 640 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01343 0.05253 0.05349 0.05446 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16045 0.16739 Eigenvalues --- 0.28289 0.34635 0.34636 0.34636 0.34636 Eigenvalues --- 0.34638 0.356021000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.63642565D-06 EMin= 1.34273743D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00283063 RMS(Int)= 0.00000641 Iteration 2 RMS(Cart)= 0.00000628 RMS(Int)= 0.00000144 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000144 Iteration 1 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06429 -0.00001 0.00000 -0.00003 -0.00003 2.06427 R2 2.89397 0.00003 0.00000 0.00025 0.00025 2.89422 R3 2.06581 0.00009 0.00000 0.00000 0.00000 2.06581 R4 2.06328 -0.00008 0.00000 -0.00004 -0.00004 2.06324 R5 2.06429 -0.00001 0.00000 -0.00003 -0.00003 2.06427 R6 2.06580 0.00009 0.00000 0.00000 0.00000 2.06581 R7 2.06328 -0.00008 0.00000 -0.00004 -0.00004 2.06324 A1 1.94425 -0.00003 0.00000 0.00007 0.00007 1.94432 A2 1.85611 0.00083 0.00000 0.00260 0.00260 1.85871 A3 1.89383 -0.00079 0.00000 -0.00264 -0.00264 1.89119 A4 1.93716 0.00052 0.00000 0.00151 0.00151 1.93867 A5 1.95360 -0.00048 0.00000 -0.00136 -0.00136 1.95224 A6 1.87478 -0.00001 0.00000 -0.00008 -0.00008 1.87470 A7 1.94426 -0.00003 0.00000 0.00007 0.00007 1.94433 A8 1.93715 0.00052 0.00000 0.00151 0.00151 1.93867 A9 1.95361 -0.00048 0.00000 -0.00136 -0.00136 1.95225 A10 1.85611 0.00083 0.00000 0.00260 0.00260 1.85870 A11 1.89383 -0.00079 0.00000 -0.00264 -0.00264 1.89119 A12 1.87477 -0.00001 0.00000 -0.00008 -0.00008 1.87470 D1 -0.70686 -0.00239 0.00000 0.00000 0.00000 -0.70686 D2 1.35790 -0.00103 0.00000 0.00429 0.00429 1.36219 D3 -2.83077 -0.00101 0.00000 0.00432 0.00432 -2.82645 D4 1.35791 -0.00103 0.00000 0.00429 0.00429 1.36220 D5 -2.86052 0.00033 0.00000 0.00858 0.00859 -2.85193 D6 -0.76600 0.00035 0.00000 0.00861 0.00861 -0.75739 D7 -2.83076 -0.00101 0.00000 0.00432 0.00432 -2.82645 D8 -0.76600 0.00035 0.00000 0.00861 0.00861 -0.75739 D9 1.32852 0.00036 0.00000 0.00863 0.00863 1.33715 Item Value Threshold Converged? Maximum Force 0.000122 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.006775 0.001800 NO RMS Displacement 0.002831 0.001200 NO Predicted change in Energy=-2.806784D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.715859 -0.359747 1.829795 2 6 0 0.006256 -0.005087 1.090863 3 6 0 1.428369 0.005091 1.659330 4 1 0 1.442150 0.359746 2.692426 5 1 0 -0.310377 1.001638 0.805749 6 1 0 -0.072115 -0.635917 0.203179 7 1 0 1.854285 -1.001636 1.671041 8 1 0 2.097053 0.635916 1.070270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092362 0.000000 3 C 2.181714 1.531556 0.000000 4 H 2.432860 2.181720 1.092363 0.000000 5 H 1.751130 1.093179 2.178289 2.653852 0.000000 6 H 1.771033 1.091820 2.186942 3.079073 1.761092 7 H 2.653839 2.178286 1.093179 1.751126 3.073695 8 H 3.079075 2.186949 1.091820 1.771033 2.449377 6 7 8 6 H 0.000000 7 H 2.449364 0.000000 8 H 2.659830 1.761090 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.8366514 19.9106597 19.8677406 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1723735604 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.75D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000195 0.000946 0.000489 Rot= 1.000000 -0.000079 0.000000 0.000197 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8574275298 A.U. after 5 cycles NFock= 5 Conv=0.93D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000362603 -0.002521858 -0.000856246 2 6 -0.000372491 0.003836413 0.000851978 3 6 -0.000317400 -0.003836422 0.000873907 4 1 0.000327670 0.002521846 -0.000870322 5 1 0.000000568 0.000000127 0.000000150 6 1 0.000000263 -0.000000720 0.000000739 7 1 -0.000000474 -0.000000125 -0.000000426 8 1 -0.000000738 0.000000740 0.000000219 ------------------------------------------------------------------- Cartesian Forces: Max 0.003836422 RMS 0.001378620 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002124424 RMS 0.000626074 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 640 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.81D-06 DEPred=-2.81D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.02D-02 DXNew= 5.0454D-01 6.0466D-02 Trust test= 1.00D+00 RLast= 2.02D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01339 0.05267 0.05348 0.05430 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16044 0.16739 Eigenvalues --- 0.28288 0.34635 0.34636 0.34636 0.34636 Eigenvalues --- 0.34638 0.356031000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.33908092D-02 Quartic linear search produced a step of 0.00127. Iteration 1 RMS(Cart)= 0.00001170 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06427 -0.00000 -0.00000 -0.00000 -0.00000 2.06426 R2 2.89422 0.00000 0.00000 0.00000 0.00000 2.89422 R3 2.06581 -0.00000 0.00000 -0.00000 -0.00000 2.06581 R4 2.06324 -0.00000 -0.00000 -0.00000 -0.00000 2.06324 R5 2.06427 -0.00000 -0.00000 -0.00000 -0.00000 2.06427 R6 2.06581 -0.00000 0.00000 -0.00000 -0.00000 2.06581 R7 2.06324 -0.00000 -0.00000 -0.00000 -0.00000 2.06324 A1 1.94432 -0.00001 0.00000 -0.00002 -0.00002 1.94430 A2 1.85871 0.00073 0.00000 0.00000 0.00001 1.85872 A3 1.89119 -0.00069 -0.00000 0.00001 0.00000 1.89119 A4 1.93867 0.00038 0.00000 0.00000 0.00000 1.93867 A5 1.95224 -0.00038 -0.00000 0.00000 0.00000 1.95224 A6 1.87470 0.00000 -0.00000 0.00001 0.00001 1.87471 A7 1.94433 -0.00001 0.00000 -0.00002 -0.00002 1.94430 A8 1.93867 0.00038 0.00000 0.00000 0.00000 1.93867 A9 1.95225 -0.00038 -0.00000 0.00000 0.00000 1.95225 A10 1.85870 0.00073 0.00000 0.00000 0.00001 1.85871 A11 1.89119 -0.00069 -0.00000 0.00001 0.00000 1.89119 A12 1.87470 0.00000 -0.00000 0.00001 0.00001 1.87471 D1 -0.70686 -0.00212 0.00000 0.00000 0.00000 -0.70686 D2 1.36219 -0.00097 0.00001 -0.00001 -0.00000 1.36219 D3 -2.82645 -0.00096 0.00001 0.00001 0.00001 -2.82644 D4 1.36220 -0.00097 0.00001 -0.00001 -0.00000 1.36220 D5 -2.85193 0.00019 0.00001 -0.00002 -0.00001 -2.85194 D6 -0.75739 0.00020 0.00001 -0.00000 0.00001 -0.75738 D7 -2.82645 -0.00096 0.00001 0.00001 0.00001 -2.82643 D8 -0.75739 0.00020 0.00001 -0.00000 0.00001 -0.75738 D9 1.33715 0.00021 0.00001 0.00001 0.00003 1.33717 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000038 0.001800 YES RMS Displacement 0.000012 0.001200 YES Predicted change in Energy=-6.611191D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0924 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5316 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0932 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0918 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0924 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0932 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0918 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.4013 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.4962 -DE/DX = 0.0007 ! ! A3 A(1,2,6) 108.3571 -DE/DX = -0.0007 ! ! A4 A(3,2,5) 111.0776 -DE/DX = 0.0004 ! ! A5 A(3,2,6) 111.8552 -DE/DX = -0.0004 ! ! A6 A(5,2,6) 107.4123 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.4017 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.0773 -DE/DX = 0.0004 ! ! A9 A(2,3,8) 111.8557 -DE/DX = -0.0004 ! ! A10 A(4,3,7) 106.4958 -DE/DX = 0.0007 ! ! A11 A(4,3,8) 108.357 -DE/DX = -0.0007 ! ! A12 A(7,3,8) 107.4122 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -40.5002 -DE/DX = -0.0021 ! ! D2 D(1,2,3,7) 78.0479 -DE/DX = -0.001 ! ! D3 D(1,2,3,8) -161.9439 -DE/DX = -0.001 ! ! D4 D(5,2,3,4) 78.0483 -DE/DX = -0.001 ! ! D5 D(5,2,3,7) -163.4036 -DE/DX = 0.0002 ! ! D6 D(5,2,3,8) -43.3954 -DE/DX = 0.0002 ! ! D7 D(6,2,3,4) -161.9434 -DE/DX = -0.001 ! ! D8 D(6,2,3,7) -43.3953 -DE/DX = 0.0002 ! ! D9 D(6,2,3,8) 76.6129 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00070261 RMS(Int)= 0.00126591 Iteration 2 RMS(Cart)= 0.00000151 RMS(Int)= 0.00126591 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126591 Iteration 1 RMS(Cart)= 0.00041344 RMS(Int)= 0.00074514 Iteration 2 RMS(Cart)= 0.00024338 RMS(Int)= 0.00083046 Iteration 3 RMS(Cart)= 0.00014328 RMS(Int)= 0.00094581 Iteration 4 RMS(Cart)= 0.00008435 RMS(Int)= 0.00102897 Iteration 5 RMS(Cart)= 0.00004966 RMS(Int)= 0.00108194 Iteration 6 RMS(Cart)= 0.00002924 RMS(Int)= 0.00111430 Iteration 7 RMS(Cart)= 0.00001721 RMS(Int)= 0.00113372 Iteration 8 RMS(Cart)= 0.00001013 RMS(Int)= 0.00114527 Iteration 9 RMS(Cart)= 0.00000597 RMS(Int)= 0.00115211 Iteration 10 RMS(Cart)= 0.00000351 RMS(Int)= 0.00115616 Iteration 11 RMS(Cart)= 0.00000207 RMS(Int)= 0.00115854 Iteration 12 RMS(Cart)= 0.00000122 RMS(Int)= 0.00115995 Iteration 13 RMS(Cart)= 0.00000072 RMS(Int)= 0.00116078 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.715784 -0.357283 1.830911 2 6 0 0.006454 -0.006209 1.090387 3 6 0 1.428553 0.006213 1.658848 4 1 0 1.441327 0.357282 2.693182 5 1 0 -0.310187 1.000606 0.805602 6 1 0 -0.072612 -0.636912 0.202674 7 1 0 1.854248 -1.000604 1.670803 8 1 0 2.097762 0.636910 1.070246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092363 0.000000 3 C 2.181723 1.531558 0.000000 4 H 2.430482 2.181728 1.092364 0.000000 5 H 1.749180 1.093179 2.177169 2.654172 0.000000 6 H 1.772856 1.091820 2.188047 3.079458 1.761087 7 H 2.654159 2.177165 1.093179 1.749176 3.072165 8 H 3.079459 2.188053 1.091820 1.772856 2.449598 6 7 8 6 H 0.000000 7 H 2.449585 0.000000 8 H 2.661921 1.761085 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.8383098 19.9145207 19.8637782 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1724533550 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.75D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000201 -0.001047 -0.000503 Rot= 1.000000 0.000087 0.000000 -0.000219 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8573792423 A.U. after 6 cycles NFock= 6 Conv=0.24D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000420262 -0.002833171 -0.000950572 2 6 -0.000440932 0.004508062 0.000971494 3 6 -0.000350191 -0.004508082 0.001007661 4 1 0.000350923 0.002833172 -0.000978393 5 1 -0.000004334 0.000041874 -0.000186704 6 1 -0.000011334 -0.000080647 0.000151502 7 1 0.000131865 -0.000041874 -0.000132418 8 1 -0.000096259 0.000080666 0.000117430 ------------------------------------------------------------------- Cartesian Forces: Max 0.004508082 RMS 0.001597765 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002427968 RMS 0.000718529 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 641 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01339 0.05250 0.05348 0.05446 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16044 0.16740 Eigenvalues --- 0.28288 0.34635 0.34636 0.34636 0.34636 Eigenvalues --- 0.34638 0.356031000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.65776238D-06 EMin= 1.33924324D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00283924 RMS(Int)= 0.00000645 Iteration 2 RMS(Cart)= 0.00000632 RMS(Int)= 0.00000145 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000145 Iteration 1 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06427 -0.00001 0.00000 -0.00003 -0.00003 2.06424 R2 2.89423 0.00003 0.00000 0.00026 0.00026 2.89448 R3 2.06581 0.00009 0.00000 0.00000 0.00000 2.06581 R4 2.06324 -0.00008 0.00000 -0.00004 -0.00004 2.06320 R5 2.06427 -0.00001 0.00000 -0.00003 -0.00003 2.06424 R6 2.06581 0.00009 0.00000 0.00000 0.00000 2.06581 R7 2.06324 -0.00008 0.00000 -0.00004 -0.00004 2.06320 A1 1.94433 -0.00003 0.00000 0.00007 0.00007 1.94440 A2 1.85573 0.00084 0.00000 0.00261 0.00260 1.85833 A3 1.89404 -0.00080 0.00000 -0.00265 -0.00265 1.89139 A4 1.93711 0.00052 0.00000 0.00152 0.00152 1.93862 A5 1.95380 -0.00048 0.00000 -0.00136 -0.00136 1.95244 A6 1.87469 -0.00001 0.00000 -0.00008 -0.00008 1.87461 A7 1.94434 -0.00003 0.00000 0.00007 0.00007 1.94441 A8 1.93710 0.00052 0.00000 0.00152 0.00152 1.93862 A9 1.95381 -0.00048 0.00000 -0.00136 -0.00136 1.95244 A10 1.85572 0.00084 0.00000 0.00261 0.00260 1.85833 A11 1.89404 -0.00080 0.00000 -0.00265 -0.00265 1.89139 A12 1.87469 -0.00001 0.00000 -0.00008 -0.00008 1.87461 D1 -0.69814 -0.00243 0.00000 0.00000 0.00000 -0.69813 D2 1.36616 -0.00105 0.00000 0.00431 0.00431 1.37047 D3 -2.82252 -0.00103 0.00000 0.00433 0.00433 -2.81819 D4 1.36617 -0.00105 0.00000 0.00431 0.00431 1.37048 D5 -2.85272 0.00033 0.00000 0.00861 0.00861 -2.84410 D6 -0.75821 0.00035 0.00000 0.00864 0.00864 -0.74957 D7 -2.82251 -0.00103 0.00000 0.00433 0.00433 -2.81818 D8 -0.75821 0.00035 0.00000 0.00864 0.00864 -0.74957 D9 1.33630 0.00037 0.00000 0.00866 0.00866 1.34496 Item Value Threshold Converged? Maximum Force 0.000122 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.006797 0.001800 NO RMS Displacement 0.002839 0.001200 NO Predicted change in Energy=-2.817248D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.716521 -0.355724 1.831112 2 6 0 0.006198 -0.005191 1.090821 3 6 0 1.428439 0.005195 1.659339 4 1 0 1.441722 0.355722 2.693835 5 1 0 -0.309048 1.000915 0.802005 6 1 0 -0.073190 -0.639115 0.205462 7 1 0 1.855902 -1.000913 1.667412 8 1 0 2.096258 0.639113 1.072665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092349 0.000000 3 C 2.181884 1.531694 0.000000 4 H 2.430732 2.181889 1.092350 0.000000 5 H 1.750875 1.093181 2.178380 2.657159 0.000000 6 H 1.771135 1.091798 2.187186 3.078418 1.761019 7 H 2.657146 2.178376 1.093181 1.750871 3.072988 8 H 3.078420 2.187192 1.091798 1.771135 2.447377 6 7 8 6 H 0.000000 7 H 2.447365 0.000000 8 H 2.663159 1.761017 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.8433378 19.9074696 19.8642002 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1707532514 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.75D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000194 0.000950 0.000486 Rot= 1.000000 -0.000079 0.000000 0.000198 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8573820660 A.U. after 5 cycles NFock= 5 Conv=0.95D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000365184 -0.002570388 -0.000860770 2 6 -0.000375401 0.003910360 0.000856367 3 6 -0.000318316 -0.003910369 0.000879088 4 1 0.000328928 0.002570372 -0.000875382 5 1 0.000000579 0.000000140 0.000000162 6 1 0.000000270 -0.000000739 0.000000753 7 1 -0.000000488 -0.000000137 -0.000000437 8 1 -0.000000756 0.000000762 0.000000218 ------------------------------------------------------------------- Cartesian Forces: Max 0.003910369 RMS 0.001403757 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002161887 RMS 0.000637095 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 641 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.82D-06 DEPred=-2.82D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.02D-02 DXNew= 5.0454D-01 6.0666D-02 Trust test= 1.00D+00 RLast= 2.02D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01336 0.05265 0.05347 0.05431 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16043 0.16739 Eigenvalues --- 0.28287 0.34635 0.34636 0.34636 0.34636 Eigenvalues --- 0.34638 0.356051000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.33552318D-02 Quartic linear search produced a step of 0.00129. Iteration 1 RMS(Cart)= 0.00001198 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06424 -0.00000 -0.00000 -0.00000 -0.00000 2.06424 R2 2.89448 0.00000 0.00000 0.00000 0.00000 2.89449 R3 2.06581 -0.00000 0.00000 -0.00000 -0.00000 2.06581 R4 2.06320 -0.00000 -0.00000 -0.00000 -0.00000 2.06320 R5 2.06424 -0.00000 -0.00000 -0.00000 -0.00000 2.06424 R6 2.06581 -0.00000 0.00000 -0.00000 -0.00000 2.06581 R7 2.06320 -0.00000 -0.00000 -0.00000 -0.00000 2.06320 A1 1.94440 -0.00001 0.00000 -0.00002 -0.00002 1.94438 A2 1.85833 0.00074 0.00000 0.00000 0.00001 1.85834 A3 1.89139 -0.00071 -0.00000 0.00001 0.00000 1.89140 A4 1.93862 0.00039 0.00000 0.00000 0.00000 1.93863 A5 1.95244 -0.00039 -0.00000 0.00000 0.00000 1.95244 A6 1.87461 0.00000 -0.00000 0.00001 0.00001 1.87462 A7 1.94441 -0.00001 0.00000 -0.00002 -0.00002 1.94438 A8 1.93862 0.00039 0.00000 0.00000 0.00000 1.93862 A9 1.95244 -0.00039 -0.00000 0.00000 0.00000 1.95245 A10 1.85833 0.00074 0.00000 0.00000 0.00001 1.85833 A11 1.89139 -0.00071 -0.00000 0.00001 0.00000 1.89140 A12 1.87461 0.00000 -0.00000 0.00001 0.00001 1.87462 D1 -0.69813 -0.00216 0.00000 0.00000 0.00000 -0.69813 D2 1.37047 -0.00098 0.00001 -0.00001 -0.00000 1.37047 D3 -2.81819 -0.00097 0.00001 0.00001 0.00001 -2.81817 D4 1.37048 -0.00098 0.00001 -0.00001 -0.00000 1.37048 D5 -2.84410 0.00019 0.00001 -0.00002 -0.00001 -2.84411 D6 -0.74957 0.00021 0.00001 -0.00000 0.00001 -0.74956 D7 -2.81818 -0.00097 0.00001 0.00001 0.00001 -2.81816 D8 -0.74957 0.00021 0.00001 -0.00000 0.00001 -0.74956 D9 1.34496 0.00022 0.00001 0.00001 0.00003 1.34498 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000039 0.001800 YES RMS Displacement 0.000012 0.001200 YES Predicted change in Energy=-6.725681D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0923 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5317 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0932 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0918 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0923 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0932 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0918 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.4059 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.4747 -DE/DX = 0.0007 ! ! A3 A(1,2,6) 108.3689 -DE/DX = -0.0007 ! ! A4 A(3,2,5) 111.075 -DE/DX = 0.0004 ! ! A5 A(3,2,6) 111.8664 -DE/DX = -0.0004 ! ! A6 A(5,2,6) 107.4073 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.4063 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.0747 -DE/DX = 0.0004 ! ! A9 A(2,3,8) 111.8669 -DE/DX = -0.0004 ! ! A10 A(4,3,7) 106.4743 -DE/DX = 0.0007 ! ! A11 A(4,3,8) 108.3688 -DE/DX = -0.0007 ! ! A12 A(7,3,8) 107.4072 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -40.0002 -DE/DX = -0.0022 ! ! D2 D(1,2,3,7) 78.5222 -DE/DX = -0.001 ! ! D3 D(1,2,3,8) -161.4702 -DE/DX = -0.001 ! ! D4 D(5,2,3,4) 78.5226 -DE/DX = -0.001 ! ! D5 D(5,2,3,7) -162.955 -DE/DX = 0.0002 ! ! D6 D(5,2,3,8) -42.9474 -DE/DX = 0.0002 ! ! D7 D(6,2,3,4) -161.4697 -DE/DX = -0.001 ! ! D8 D(6,2,3,7) -42.9473 -DE/DX = 0.0002 ! ! D9 D(6,2,3,8) 77.0603 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00070205 RMS(Int)= 0.00126588 Iteration 2 RMS(Cart)= 0.00000151 RMS(Int)= 0.00126588 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126588 Iteration 1 RMS(Cart)= 0.00041310 RMS(Int)= 0.00074509 Iteration 2 RMS(Cart)= 0.00024317 RMS(Int)= 0.00083040 Iteration 3 RMS(Cart)= 0.00014315 RMS(Int)= 0.00094575 Iteration 4 RMS(Cart)= 0.00008427 RMS(Int)= 0.00102890 Iteration 5 RMS(Cart)= 0.00004961 RMS(Int)= 0.00108185 Iteration 6 RMS(Cart)= 0.00002921 RMS(Int)= 0.00111420 Iteration 7 RMS(Cart)= 0.00001720 RMS(Int)= 0.00113362 Iteration 8 RMS(Cart)= 0.00001012 RMS(Int)= 0.00114517 Iteration 9 RMS(Cart)= 0.00000596 RMS(Int)= 0.00115201 Iteration 10 RMS(Cart)= 0.00000351 RMS(Int)= 0.00115605 Iteration 11 RMS(Cart)= 0.00000207 RMS(Int)= 0.00115843 Iteration 12 RMS(Cart)= 0.00000122 RMS(Int)= 0.00115984 Iteration 13 RMS(Cart)= 0.00000072 RMS(Int)= 0.00116066 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.716446 -0.353256 1.832214 2 6 0 0.006395 -0.006315 1.090351 3 6 0 1.428621 0.006319 1.658863 4 1 0 1.440909 0.353254 2.694582 5 1 0 -0.308860 0.999881 0.801860 6 1 0 -0.073683 -0.640111 0.204963 7 1 0 1.855866 -0.999880 1.667177 8 1 0 2.096960 0.640110 1.072643 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092349 0.000000 3 C 2.181893 1.531696 0.000000 4 H 2.428377 2.181898 1.092350 0.000000 5 H 1.748924 1.093181 2.177260 2.657482 0.000000 6 H 1.772957 1.091797 2.188290 3.078793 1.761014 7 H 2.657470 2.177256 1.093180 1.748920 3.071458 8 H 3.078794 2.188297 1.091798 1.772957 2.447596 6 7 8 6 H 0.000000 7 H 2.447583 0.000000 8 H 2.665244 1.761012 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.8450171 19.9112890 19.8602812 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1708351303 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.75D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000199 -0.001048 -0.000497 Rot= 1.000000 0.000088 0.000000 -0.000219 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8573329892 A.U. after 6 cycles NFock= 6 Conv=0.24D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000422040 -0.002881905 -0.000953731 2 6 -0.000443588 0.004582527 0.000974272 3 6 -0.000350180 -0.004582548 0.001011501 4 1 0.000351822 0.002881902 -0.000981913 5 1 -0.000004190 0.000041149 -0.000186949 6 1 -0.000011417 -0.000080144 0.000151819 7 1 0.000131934 -0.000041147 -0.000132707 8 1 -0.000096420 0.000080166 0.000117710 ------------------------------------------------------------------- Cartesian Forces: Max 0.004582548 RMS 0.001622883 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002465206 RMS 0.000729435 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 642 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01336 0.05248 0.05347 0.05447 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16043 0.16740 Eigenvalues --- 0.28287 0.34635 0.34636 0.34636 0.34636 Eigenvalues --- 0.34638 0.356051000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.67959297D-06 EMin= 1.33568140D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00284807 RMS(Int)= 0.00000649 Iteration 2 RMS(Cart)= 0.00000636 RMS(Int)= 0.00000146 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000146 Iteration 1 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06424 -0.00001 0.00000 -0.00003 -0.00003 2.06421 R2 2.89449 0.00003 0.00000 0.00026 0.00026 2.89475 R3 2.06581 0.00009 0.00000 0.00000 0.00000 2.06581 R4 2.06320 -0.00008 0.00000 -0.00004 -0.00004 2.06316 R5 2.06424 -0.00001 0.00000 -0.00003 -0.00003 2.06422 R6 2.06581 0.00009 0.00000 0.00000 0.00000 2.06581 R7 2.06320 -0.00008 0.00000 -0.00004 -0.00004 2.06316 A1 1.94441 -0.00003 0.00000 0.00008 0.00007 1.94448 A2 1.85535 0.00086 0.00000 0.00262 0.00261 1.85797 A3 1.89425 -0.00081 0.00000 -0.00266 -0.00266 1.89159 A4 1.93706 0.00053 0.00000 0.00152 0.00152 1.93858 A5 1.95399 -0.00049 0.00000 -0.00136 -0.00136 1.95263 A6 1.87460 -0.00001 0.00000 -0.00008 -0.00008 1.87452 A7 1.94442 -0.00003 0.00000 0.00008 0.00007 1.94449 A8 1.93706 0.00053 0.00000 0.00152 0.00152 1.93858 A9 1.95400 -0.00049 0.00000 -0.00136 -0.00136 1.95264 A10 1.85535 0.00086 0.00000 0.00262 0.00261 1.85796 A11 1.89425 -0.00081 0.00000 -0.00266 -0.00266 1.89159 A12 1.87460 -0.00001 0.00000 -0.00008 -0.00008 1.87452 D1 -0.68941 -0.00247 0.00000 0.00000 0.00000 -0.68941 D2 1.37444 -0.00106 0.00000 0.00432 0.00432 1.37876 D3 -2.81425 -0.00105 0.00000 0.00434 0.00434 -2.80990 D4 1.37445 -0.00106 0.00000 0.00432 0.00432 1.37877 D5 -2.84489 0.00034 0.00000 0.00864 0.00864 -2.83624 D6 -0.75039 0.00035 0.00000 0.00867 0.00866 -0.74172 D7 -2.81424 -0.00105 0.00000 0.00434 0.00434 -2.80990 D8 -0.75039 0.00035 0.00000 0.00866 0.00866 -0.74172 D9 1.34411 0.00037 0.00000 0.00869 0.00869 1.35279 Item Value Threshold Converged? Maximum Force 0.000122 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.006820 0.001800 NO RMS Displacement 0.002848 0.001200 NO Predicted change in Energy=-2.827966D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.717182 -0.351689 1.832411 2 6 0 0.006139 -0.005293 1.090782 3 6 0 1.428509 0.005296 1.659352 4 1 0 1.441306 0.351688 2.695232 5 1 0 -0.307717 1.000176 0.798251 6 1 0 -0.074275 -0.642310 0.207767 7 1 0 1.857525 -1.000174 1.663775 8 1 0 2.095455 0.642309 1.075082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092335 0.000000 3 C 2.182057 1.531835 0.000000 4 H 2.428635 2.182063 1.092337 0.000000 5 H 1.750625 1.093182 2.178476 2.660480 0.000000 6 H 1.771230 1.091775 2.187430 3.077742 1.760944 7 H 2.660468 2.178473 1.093181 1.750621 3.072264 8 H 3.077743 2.187436 1.091775 1.771230 2.445391 6 7 8 6 H 0.000000 7 H 2.445379 0.000000 8 H 2.666497 1.760943 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.8501456 19.9041933 19.8606167 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1691013390 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.75D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000193 0.000954 0.000483 Rot= 1.000000 -0.000080 0.000000 0.000199 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8573358237 A.U. after 5 cycles NFock= 5 Conv=0.96D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000367406 -0.002617504 -0.000864417 2 6 -0.000377948 0.003982168 0.000859883 3 6 -0.000318891 -0.003982175 0.000883385 4 1 0.000329843 0.002617484 -0.000879561 5 1 0.000000591 0.000000153 0.000000174 6 1 0.000000276 -0.000000758 0.000000769 7 1 -0.000000502 -0.000000150 -0.000000448 8 1 -0.000000774 0.000000783 0.000000216 ------------------------------------------------------------------- Cartesian Forces: Max 0.003982175 RMS 0.001428094 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002198087 RMS 0.000647742 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 642 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.83D-06 DEPred=-2.83D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.03D-02 DXNew= 5.0454D-01 6.0870D-02 Trust test= 1.00D+00 RLast= 2.03D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01332 0.05263 0.05346 0.05431 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16042 0.16740 Eigenvalues --- 0.28286 0.34635 0.34636 0.34636 0.34636 Eigenvalues --- 0.34638 0.356061000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.33189932D-02 Quartic linear search produced a step of 0.00132. Iteration 1 RMS(Cart)= 0.00001226 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06421 -0.00000 -0.00000 -0.00000 -0.00000 2.06421 R2 2.89475 0.00000 0.00000 0.00000 0.00000 2.89475 R3 2.06581 -0.00000 0.00000 -0.00000 -0.00000 2.06581 R4 2.06316 -0.00000 -0.00000 -0.00000 -0.00000 2.06316 R5 2.06422 -0.00000 -0.00000 -0.00000 -0.00000 2.06422 R6 2.06581 -0.00000 0.00000 -0.00000 -0.00000 2.06581 R7 2.06316 -0.00000 -0.00000 -0.00000 -0.00000 2.06316 A1 1.94448 -0.00001 0.00000 -0.00002 -0.00002 1.94446 A2 1.85797 0.00075 0.00000 0.00000 0.00001 1.85797 A3 1.89159 -0.00072 -0.00000 0.00001 0.00000 1.89159 A4 1.93858 0.00039 0.00000 0.00000 0.00000 1.93859 A5 1.95263 -0.00039 -0.00000 0.00000 0.00000 1.95263 A6 1.87452 0.00001 -0.00000 0.00001 0.00001 1.87454 A7 1.94449 -0.00001 0.00000 -0.00002 -0.00002 1.94447 A8 1.93858 0.00039 0.00000 0.00000 0.00000 1.93858 A9 1.95264 -0.00039 -0.00000 0.00000 0.00000 1.95264 A10 1.85796 0.00075 0.00000 0.00000 0.00001 1.85797 A11 1.89159 -0.00072 -0.00000 0.00001 0.00000 1.89159 A12 1.87452 0.00001 -0.00000 0.00001 0.00001 1.87453 D1 -0.68941 -0.00220 0.00000 0.00000 0.00000 -0.68941 D2 1.37876 -0.00100 0.00001 -0.00001 -0.00000 1.37876 D3 -2.80990 -0.00099 0.00001 0.00001 0.00001 -2.80989 D4 1.37877 -0.00100 0.00001 -0.00001 -0.00000 1.37877 D5 -2.83624 0.00020 0.00001 -0.00002 -0.00001 -2.83625 D6 -0.74172 0.00021 0.00001 -0.00000 0.00001 -0.74171 D7 -2.80990 -0.00099 0.00001 0.00001 0.00001 -2.80988 D8 -0.74172 0.00021 0.00001 -0.00000 0.00001 -0.74171 D9 1.35279 0.00022 0.00001 0.00002 0.00003 1.35282 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000040 0.001800 YES RMS Displacement 0.000012 0.001200 YES Predicted change in Energy=-6.835964D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0923 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5318 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0932 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0918 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0923 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0932 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0918 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.4106 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.4536 -DE/DX = 0.0008 ! ! A3 A(1,2,6) 108.38 -DE/DX = -0.0007 ! ! A4 A(3,2,5) 111.0727 -DE/DX = 0.0004 ! ! A5 A(3,2,6) 111.8773 -DE/DX = -0.0004 ! ! A6 A(5,2,6) 107.4023 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.411 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.0724 -DE/DX = 0.0004 ! ! A9 A(2,3,8) 111.8778 -DE/DX = -0.0004 ! ! A10 A(4,3,7) 106.4532 -DE/DX = 0.0008 ! ! A11 A(4,3,8) 108.3799 -DE/DX = -0.0007 ! ! A12 A(7,3,8) 107.4022 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -39.5002 -DE/DX = -0.0022 ! ! D2 D(1,2,3,7) 78.9973 -DE/DX = -0.001 ! ! D3 D(1,2,3,8) -160.9956 -DE/DX = -0.001 ! ! D4 D(5,2,3,4) 78.9977 -DE/DX = -0.001 ! ! D5 D(5,2,3,7) -162.5048 -DE/DX = 0.0002 ! ! D6 D(5,2,3,8) -42.4977 -DE/DX = 0.0002 ! ! D7 D(6,2,3,4) -160.9952 -DE/DX = -0.001 ! ! D8 D(6,2,3,7) -42.4977 -DE/DX = 0.0002 ! ! D9 D(6,2,3,8) 77.5094 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00070150 RMS(Int)= 0.00126585 Iteration 2 RMS(Cart)= 0.00000152 RMS(Int)= 0.00126585 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126585 Iteration 1 RMS(Cart)= 0.00041275 RMS(Int)= 0.00074504 Iteration 2 RMS(Cart)= 0.00024295 RMS(Int)= 0.00083035 Iteration 3 RMS(Cart)= 0.00014302 RMS(Int)= 0.00094568 Iteration 4 RMS(Cart)= 0.00008419 RMS(Int)= 0.00102882 Iteration 5 RMS(Cart)= 0.00004956 RMS(Int)= 0.00108176 Iteration 6 RMS(Cart)= 0.00002918 RMS(Int)= 0.00111411 Iteration 7 RMS(Cart)= 0.00001718 RMS(Int)= 0.00113351 Iteration 8 RMS(Cart)= 0.00001011 RMS(Int)= 0.00114506 Iteration 9 RMS(Cart)= 0.00000595 RMS(Int)= 0.00115190 Iteration 10 RMS(Cart)= 0.00000350 RMS(Int)= 0.00115594 Iteration 11 RMS(Cart)= 0.00000206 RMS(Int)= 0.00115832 Iteration 12 RMS(Cart)= 0.00000121 RMS(Int)= 0.00115972 Iteration 13 RMS(Cart)= 0.00000071 RMS(Int)= 0.00116055 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.717108 -0.349218 1.833499 2 6 0 0.006333 -0.006418 1.090317 3 6 0 1.428689 0.006422 1.658881 4 1 0 1.440502 0.349216 2.695969 5 1 0 -0.307531 0.999141 0.798109 6 1 0 -0.074762 -0.643308 0.207272 7 1 0 1.857489 -0.999140 1.663544 8 1 0 2.096149 0.643307 1.075060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092336 0.000000 3 C 2.182066 1.531837 0.000000 4 H 2.426303 2.182072 1.092337 0.000000 5 H 1.748673 1.093181 2.177355 2.660807 0.000000 6 H 1.773051 1.091775 2.188534 3.078107 1.760939 7 H 2.660795 2.177352 1.093181 1.748669 3.070735 8 H 3.078108 2.188540 1.091775 1.773051 2.445608 6 7 8 6 H 0.000000 7 H 2.445595 0.000000 8 H 2.668575 1.760938 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.8518447 19.9079709 19.8567413 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1691852586 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.75D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000197 -0.001050 -0.000491 Rot= 1.000000 0.000088 0.000000 -0.000219 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8572859846 A.U. after 6 cycles NFock= 6 Conv=0.24D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000423459 -0.002929213 -0.000956015 2 6 -0.000445870 0.004654841 0.000976179 3 6 -0.000349839 -0.004654861 0.001014451 4 1 0.000352378 0.002929207 -0.000984554 5 1 -0.000004043 0.000040418 -0.000187191 6 1 -0.000011500 -0.000079641 0.000152138 7 1 0.000131997 -0.000040416 -0.000132997 8 1 -0.000096583 0.000079665 0.000117989 ------------------------------------------------------------------- Cartesian Forces: Max 0.004654861 RMS 0.001647201 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002501179 RMS 0.000739970 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 643 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01332 0.05246 0.05346 0.05447 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16041 0.16740 Eigenvalues --- 0.28286 0.34635 0.34636 0.34636 0.34636 Eigenvalues --- 0.34638 0.356061000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.70191579D-06 EMin= 1.33205347D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00285711 RMS(Int)= 0.00000653 Iteration 2 RMS(Cart)= 0.00000640 RMS(Int)= 0.00000147 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000147 Iteration 1 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06422 -0.00001 0.00000 -0.00003 -0.00003 2.06419 R2 2.89475 0.00003 0.00000 0.00027 0.00027 2.89502 R3 2.06581 0.00009 0.00000 0.00000 0.00000 2.06581 R4 2.06316 -0.00008 0.00000 -0.00004 -0.00004 2.06311 R5 2.06422 -0.00001 0.00000 -0.00003 -0.00003 2.06419 R6 2.06581 0.00009 0.00000 0.00000 0.00000 2.06581 R7 2.06316 -0.00008 0.00000 -0.00004 -0.00004 2.06311 A1 1.94449 -0.00003 0.00000 0.00008 0.00008 1.94457 A2 1.85499 0.00087 0.00000 0.00263 0.00262 1.85761 A3 1.89444 -0.00082 0.00000 -0.00267 -0.00267 1.89177 A4 1.93702 0.00054 0.00000 0.00153 0.00153 1.93855 A5 1.95418 -0.00050 0.00000 -0.00137 -0.00137 1.95282 A6 1.87452 -0.00001 0.00000 -0.00008 -0.00008 1.87443 A7 1.94450 -0.00003 0.00000 0.00008 0.00008 1.94457 A8 1.93702 0.00054 0.00000 0.00153 0.00153 1.93854 A9 1.95419 -0.00050 0.00000 -0.00137 -0.00137 1.95282 A10 1.85498 0.00087 0.00000 0.00263 0.00262 1.85760 A11 1.89444 -0.00082 0.00000 -0.00267 -0.00267 1.89177 A12 1.87451 -0.00001 0.00000 -0.00008 -0.00008 1.87443 D1 -0.68068 -0.00250 0.00000 0.00000 0.00000 -0.68068 D2 1.38273 -0.00108 0.00000 0.00434 0.00434 1.38707 D3 -2.80597 -0.00106 0.00000 0.00436 0.00436 -2.80161 D4 1.38274 -0.00108 0.00000 0.00434 0.00434 1.38708 D5 -2.83703 0.00034 0.00000 0.00867 0.00867 -2.82835 D6 -0.74254 0.00036 0.00000 0.00869 0.00869 -0.73385 D7 -2.80596 -0.00106 0.00000 0.00436 0.00436 -2.80160 D8 -0.74254 0.00036 0.00000 0.00869 0.00869 -0.73385 D9 1.35195 0.00037 0.00000 0.00872 0.00872 1.36066 Item Value Threshold Converged? Maximum Force 0.000122 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.006842 0.001800 NO RMS Displacement 0.002857 0.001200 NO Predicted change in Energy=-2.838938D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.717842 -0.347644 1.833692 2 6 0 0.006077 -0.005391 1.090745 3 6 0 1.428579 0.005394 1.659367 4 1 0 1.440901 0.347642 2.696616 5 1 0 -0.306383 0.999421 0.794488 6 1 0 -0.075367 -0.645502 0.210093 7 1 0 1.859154 -0.999420 1.660130 8 1 0 2.094643 0.645501 1.077520 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092322 0.000000 3 C 2.182235 1.531979 0.000000 4 H 2.426568 2.182240 1.092323 0.000000 5 H 1.750379 1.093182 2.178577 2.663815 0.000000 6 H 1.771318 1.091753 2.187674 3.077044 1.760869 7 H 2.663803 2.178574 1.093181 1.750375 3.071522 8 H 3.077045 2.187680 1.091753 1.771318 2.443418 6 7 8 6 H 0.000000 7 H 2.443406 0.000000 8 H 2.669843 1.760867 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.8570712 19.9008325 19.8569917 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1674185634 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.75D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000192 0.000959 0.000480 Rot= 1.000000 -0.000080 0.000000 0.000200 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8572888303 A.U. after 5 cycles NFock= 5 Conv=0.97D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000369271 -0.002663164 -0.000867196 2 6 -0.000380133 0.004051772 0.000862533 3 6 -0.000319132 -0.004051778 0.000886805 4 1 0.000330418 0.002663141 -0.000882865 5 1 0.000000602 0.000000166 0.000000186 6 1 0.000000281 -0.000000777 0.000000784 7 1 -0.000000515 -0.000000162 -0.000000461 8 1 -0.000000792 0.000000803 0.000000213 ------------------------------------------------------------------- Cartesian Forces: Max 0.004051778 RMS 0.001451612 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002232997 RMS 0.000658009 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 643 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.85D-06 DEPred=-2.84D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.04D-02 DXNew= 5.0454D-01 6.1078D-02 Trust test= 1.00D+00 RLast= 2.04D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01328 0.05261 0.05346 0.05432 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16041 0.16740 Eigenvalues --- 0.28286 0.34634 0.34636 0.34636 0.34636 Eigenvalues --- 0.34638 0.356081000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.32821077D-02 Quartic linear search produced a step of 0.00135. Iteration 1 RMS(Cart)= 0.00001254 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06419 -0.00000 -0.00000 -0.00000 -0.00000 2.06419 R2 2.89502 0.00000 0.00000 0.00000 0.00000 2.89502 R3 2.06581 -0.00000 0.00000 -0.00000 -0.00000 2.06581 R4 2.06311 -0.00000 -0.00000 -0.00000 -0.00000 2.06311 R5 2.06419 -0.00000 -0.00000 -0.00000 -0.00000 2.06419 R6 2.06581 -0.00000 0.00000 -0.00000 -0.00000 2.06581 R7 2.06311 -0.00000 -0.00000 -0.00000 -0.00000 2.06311 A1 1.94457 -0.00001 0.00000 -0.00002 -0.00002 1.94454 A2 1.85761 0.00077 0.00000 0.00001 0.00001 1.85762 A3 1.89177 -0.00073 -0.00000 0.00001 0.00000 1.89177 A4 1.93855 0.00040 0.00000 0.00000 0.00000 1.93855 A5 1.95282 -0.00040 -0.00000 0.00000 0.00000 1.95282 A6 1.87443 0.00001 -0.00000 0.00001 0.00001 1.87445 A7 1.94457 -0.00001 0.00000 -0.00002 -0.00002 1.94455 A8 1.93854 0.00040 0.00000 0.00000 0.00000 1.93855 A9 1.95282 -0.00040 -0.00000 0.00000 0.00000 1.95283 A10 1.85760 0.00077 0.00000 0.00001 0.00001 1.85761 A11 1.89177 -0.00073 -0.00000 0.00001 0.00000 1.89177 A12 1.87443 0.00001 -0.00000 0.00001 0.00001 1.87444 D1 -0.68068 -0.00223 0.00000 0.00000 0.00000 -0.68068 D2 1.38707 -0.00102 0.00001 -0.00001 -0.00000 1.38707 D3 -2.80161 -0.00100 0.00001 0.00001 0.00001 -2.80159 D4 1.38708 -0.00102 0.00001 -0.00001 -0.00000 1.38708 D5 -2.82835 0.00020 0.00001 -0.00002 -0.00001 -2.82836 D6 -0.73385 0.00021 0.00001 -0.00000 0.00001 -0.73384 D7 -2.80160 -0.00100 0.00001 0.00001 0.00001 -2.80158 D8 -0.73385 0.00021 0.00001 -0.00000 0.00001 -0.73384 D9 1.36066 0.00022 0.00001 0.00002 0.00003 1.36069 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000041 0.001800 YES RMS Displacement 0.000013 0.001200 YES Predicted change in Energy=-6.941952D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0923 -DE/DX = 0.0 ! ! R2 R(2,3) 1.532 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0932 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0918 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0923 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0932 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0918 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.4155 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.4331 -DE/DX = 0.0008 ! ! A3 A(1,2,6) 108.3905 -DE/DX = -0.0007 ! ! A4 A(3,2,5) 111.0706 -DE/DX = 0.0004 ! ! A5 A(3,2,6) 111.8881 -DE/DX = -0.0004 ! ! A6 A(5,2,6) 107.3972 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.4159 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.0704 -DE/DX = 0.0004 ! ! A9 A(2,3,8) 111.8886 -DE/DX = -0.0004 ! ! A10 A(4,3,7) 106.4327 -DE/DX = 0.0008 ! ! A11 A(4,3,8) 108.3904 -DE/DX = -0.0007 ! ! A12 A(7,3,8) 107.3971 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -39.0002 -DE/DX = -0.0022 ! ! D2 D(1,2,3,7) 79.4733 -DE/DX = -0.001 ! ! D3 D(1,2,3,8) -160.5202 -DE/DX = -0.001 ! ! D4 D(5,2,3,4) 79.4737 -DE/DX = -0.001 ! ! D5 D(5,2,3,7) -162.0528 -DE/DX = 0.0002 ! ! D6 D(5,2,3,8) -42.0463 -DE/DX = 0.0002 ! ! D7 D(6,2,3,4) -160.5198 -DE/DX = -0.001 ! ! D8 D(6,2,3,7) -42.0463 -DE/DX = 0.0002 ! ! D9 D(6,2,3,8) 77.9602 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00070095 RMS(Int)= 0.00126583 Iteration 2 RMS(Cart)= 0.00000152 RMS(Int)= 0.00126582 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126582 Iteration 1 RMS(Cart)= 0.00041241 RMS(Int)= 0.00074499 Iteration 2 RMS(Cart)= 0.00024274 RMS(Int)= 0.00083030 Iteration 3 RMS(Cart)= 0.00014289 RMS(Int)= 0.00094562 Iteration 4 RMS(Cart)= 0.00008411 RMS(Int)= 0.00102874 Iteration 5 RMS(Cart)= 0.00004951 RMS(Int)= 0.00108167 Iteration 6 RMS(Cart)= 0.00002915 RMS(Int)= 0.00111401 Iteration 7 RMS(Cart)= 0.00001716 RMS(Int)= 0.00113341 Iteration 8 RMS(Cart)= 0.00001010 RMS(Int)= 0.00114495 Iteration 9 RMS(Cart)= 0.00000595 RMS(Int)= 0.00115179 Iteration 10 RMS(Cart)= 0.00000350 RMS(Int)= 0.00115582 Iteration 11 RMS(Cart)= 0.00000206 RMS(Int)= 0.00115821 Iteration 12 RMS(Cart)= 0.00000121 RMS(Int)= 0.00115961 Iteration 13 RMS(Cart)= 0.00000071 RMS(Int)= 0.00116044 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.717769 -0.345169 1.834767 2 6 0 0.006269 -0.006518 1.090286 3 6 0 1.428756 0.006522 1.658902 4 1 0 1.440108 0.345167 2.697344 5 1 0 -0.306200 0.998385 0.794348 6 1 0 -0.075850 -0.646502 0.209604 7 1 0 1.859117 -0.998383 1.659902 8 1 0 2.095330 0.646501 1.077499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092322 0.000000 3 C 2.182244 1.531981 0.000000 4 H 2.424260 2.182249 1.092323 0.000000 5 H 1.748427 1.093181 2.177457 2.664146 0.000000 6 H 1.773138 1.091753 2.188778 3.077399 1.760864 7 H 2.664134 2.177453 1.093181 1.748423 3.069994 8 H 3.077400 2.188784 1.091753 1.773137 2.443633 6 7 8 6 H 0.000000 7 H 2.443621 0.000000 8 H 2.671914 1.760862 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.8587892 19.9045680 19.8531603 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1675044833 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.75D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000194 -0.001051 -0.000485 Rot= 1.000000 0.000088 0.000000 -0.000220 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8572382564 A.U. after 6 cycles NFock= 6 Conv=0.24D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000424522 -0.002975053 -0.000957433 2 6 -0.000447777 0.004724938 0.000977223 3 6 -0.000349174 -0.004724959 0.001016518 4 1 0.000352597 0.002975044 -0.000986321 5 1 -0.000003891 0.000039683 -0.000187428 6 1 -0.000011582 -0.000079137 0.000152459 7 1 0.000132054 -0.000039680 -0.000133287 8 1 -0.000096748 0.000079163 0.000118269 ------------------------------------------------------------------- Cartesian Forces: Max 0.004724959 RMS 0.001670699 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002535858 RMS 0.000750125 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 644 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01328 0.05243 0.05345 0.05448 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16040 0.16740 Eigenvalues --- 0.28286 0.34634 0.34636 0.34636 0.34636 Eigenvalues --- 0.34638 0.356081000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.72472668D-06 EMin= 1.32836087D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00286635 RMS(Int)= 0.00000657 Iteration 2 RMS(Cart)= 0.00000644 RMS(Int)= 0.00000148 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000148 Iteration 1 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06419 -0.00001 0.00000 -0.00003 -0.00003 2.06416 R2 2.89502 0.00003 0.00000 0.00027 0.00027 2.89530 R3 2.06581 0.00009 0.00000 -0.00000 -0.00000 2.06581 R4 2.06311 -0.00008 0.00000 -0.00004 -0.00004 2.06307 R5 2.06419 -0.00001 0.00000 -0.00003 -0.00003 2.06417 R6 2.06581 0.00009 0.00000 -0.00000 -0.00000 2.06581 R7 2.06311 -0.00008 0.00000 -0.00004 -0.00004 2.06307 A1 1.94458 -0.00003 0.00000 0.00008 0.00008 1.94465 A2 1.85463 0.00088 0.00000 0.00263 0.00263 1.85726 A3 1.89462 -0.00083 0.00000 -0.00268 -0.00268 1.89194 A4 1.93698 0.00054 0.00000 0.00153 0.00153 1.93852 A5 1.95437 -0.00050 0.00000 -0.00137 -0.00137 1.95300 A6 1.87443 -0.00001 0.00000 -0.00008 -0.00008 1.87434 A7 1.94458 -0.00003 0.00000 0.00008 0.00008 1.94466 A8 1.93698 0.00054 0.00000 0.00153 0.00153 1.93851 A9 1.95438 -0.00050 0.00000 -0.00137 -0.00137 1.95301 A10 1.85462 0.00088 0.00000 0.00263 0.00263 1.85725 A11 1.89462 -0.00083 0.00000 -0.00268 -0.00268 1.89194 A12 1.87442 -0.00001 0.00000 -0.00008 -0.00008 1.87434 D1 -0.67196 -0.00254 0.00000 0.00000 0.00000 -0.67195 D2 1.39104 -0.00110 0.00000 0.00435 0.00435 1.39539 D3 -2.79767 -0.00108 0.00000 0.00437 0.00437 -2.79329 D4 1.39105 -0.00110 0.00000 0.00435 0.00435 1.39540 D5 -2.82914 0.00034 0.00000 0.00870 0.00870 -2.82044 D6 -0.73466 0.00036 0.00000 0.00873 0.00873 -0.72594 D7 -2.79766 -0.00108 0.00000 0.00437 0.00437 -2.79329 D8 -0.73466 0.00036 0.00000 0.00873 0.00872 -0.72594 D9 1.35981 0.00038 0.00000 0.00875 0.00875 1.36856 Item Value Threshold Converged? Maximum Force 0.000122 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.006865 0.001800 NO RMS Displacement 0.002866 0.001200 NO Predicted change in Energy=-2.850161D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.718502 -0.343587 1.834956 2 6 0 0.006013 -0.005486 1.090710 3 6 0 1.428649 0.005489 1.659386 4 1 0 1.440508 0.343585 2.697986 5 1 0 -0.305048 0.998650 0.790715 6 1 0 -0.076468 -0.648693 0.212441 7 1 0 1.860787 -0.998649 1.656476 8 1 0 2.093822 0.648691 1.079980 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092308 0.000000 3 C 2.182416 1.532125 0.000000 4 H 2.424532 2.182422 1.092309 0.000000 5 H 1.750138 1.093181 2.178684 2.667163 0.000000 6 H 1.771399 1.091731 2.187918 3.076324 1.760792 7 H 2.667151 2.178681 1.093181 1.750134 3.070763 8 H 3.076325 2.187924 1.091731 1.771399 2.441459 6 7 8 6 H 0.000000 7 H 2.441448 0.000000 8 H 2.673198 1.760790 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.8641110 19.8973889 19.8533268 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1657056986 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.75D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000191 0.000963 0.000477 Rot= 1.000000 -0.000080 0.000000 0.000201 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8572411135 A.U. after 5 cycles NFock= 5 Conv=0.98D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000370781 -0.002707327 -0.000869114 2 6 -0.000381956 0.004119109 0.000864327 3 6 -0.000319045 -0.004119114 0.000889355 4 1 0.000330659 0.002707301 -0.000885302 5 1 0.000000613 0.000000179 0.000000197 6 1 0.000000285 -0.000000795 0.000000799 7 1 -0.000000529 -0.000000176 -0.000000473 8 1 -0.000000809 0.000000823 0.000000210 ------------------------------------------------------------------- Cartesian Forces: Max 0.004119114 RMS 0.001474292 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002266590 RMS 0.000667886 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 644 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.86D-06 DEPred=-2.85D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.04D-02 DXNew= 5.0454D-01 6.1291D-02 Trust test= 1.00D+00 RLast= 2.04D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01324 0.05258 0.05345 0.05432 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16040 0.16740 Eigenvalues --- 0.28285 0.34634 0.34636 0.34636 0.34636 Eigenvalues --- 0.34638 0.356091000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.32445916D-02 Quartic linear search produced a step of 0.00138. Iteration 1 RMS(Cart)= 0.00001282 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06416 -0.00000 -0.00000 -0.00000 -0.00000 2.06416 R2 2.89530 0.00000 0.00000 0.00000 0.00000 2.89530 R3 2.06581 -0.00000 -0.00000 -0.00000 -0.00000 2.06581 R4 2.06307 -0.00000 -0.00000 -0.00000 -0.00000 2.06307 R5 2.06417 -0.00000 -0.00000 -0.00000 -0.00000 2.06416 R6 2.06581 -0.00000 -0.00000 -0.00000 -0.00000 2.06581 R7 2.06307 -0.00000 -0.00000 -0.00000 -0.00000 2.06307 A1 1.94465 -0.00001 0.00000 -0.00002 -0.00002 1.94463 A2 1.85726 0.00078 0.00000 0.00001 0.00001 1.85727 A3 1.89194 -0.00074 -0.00000 0.00001 0.00000 1.89195 A4 1.93852 0.00041 0.00000 0.00000 0.00000 1.93852 A5 1.95300 -0.00040 -0.00000 0.00000 0.00000 1.95300 A6 1.87434 0.00001 -0.00000 0.00001 0.00001 1.87436 A7 1.94466 -0.00001 0.00000 -0.00002 -0.00002 1.94464 A8 1.93851 0.00041 0.00000 0.00000 0.00000 1.93852 A9 1.95301 -0.00040 -0.00000 0.00000 0.00000 1.95301 A10 1.85725 0.00078 0.00000 0.00001 0.00001 1.85726 A11 1.89194 -0.00074 -0.00000 0.00001 0.00000 1.89194 A12 1.87434 0.00001 -0.00000 0.00001 0.00001 1.87435 D1 -0.67195 -0.00227 0.00000 0.00000 0.00000 -0.67195 D2 1.39539 -0.00103 0.00001 -0.00001 -0.00000 1.39539 D3 -2.79329 -0.00102 0.00001 0.00001 0.00001 -2.79328 D4 1.39540 -0.00103 0.00001 -0.00001 -0.00000 1.39540 D5 -2.82044 0.00020 0.00001 -0.00002 -0.00001 -2.82044 D6 -0.72594 0.00022 0.00001 -0.00000 0.00001 -0.72593 D7 -2.79329 -0.00102 0.00001 0.00001 0.00001 -2.79327 D8 -0.72594 0.00022 0.00001 -0.00000 0.00001 -0.72593 D9 1.36856 0.00023 0.00001 0.00002 0.00003 1.36859 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000042 0.001800 YES RMS Displacement 0.000013 0.001200 YES Predicted change in Energy=-7.043559D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0923 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5321 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0932 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0917 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0923 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0932 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0917 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.4205 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.413 -DE/DX = 0.0008 ! ! A3 A(1,2,6) 108.4004 -DE/DX = -0.0007 ! ! A4 A(3,2,5) 111.0689 -DE/DX = 0.0004 ! ! A5 A(3,2,6) 111.8987 -DE/DX = -0.0004 ! ! A6 A(5,2,6) 107.392 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.4209 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.0686 -DE/DX = 0.0004 ! ! A9 A(2,3,8) 111.8992 -DE/DX = -0.0004 ! ! A10 A(4,3,7) 106.4126 -DE/DX = 0.0008 ! ! A11 A(4,3,8) 108.4003 -DE/DX = -0.0007 ! ! A12 A(7,3,8) 107.3919 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -38.5002 -DE/DX = -0.0023 ! ! D2 D(1,2,3,7) 79.9502 -DE/DX = -0.001 ! ! D3 D(1,2,3,8) -160.0439 -DE/DX = -0.001 ! ! D4 D(5,2,3,4) 79.9506 -DE/DX = -0.001 ! ! D5 D(5,2,3,7) -161.599 -DE/DX = 0.0002 ! ! D6 D(5,2,3,8) -41.5931 -DE/DX = 0.0002 ! ! D7 D(6,2,3,4) -160.0435 -DE/DX = -0.001 ! ! D8 D(6,2,3,7) -41.5932 -DE/DX = 0.0002 ! ! D9 D(6,2,3,8) 78.4127 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00070040 RMS(Int)= 0.00126580 Iteration 2 RMS(Cart)= 0.00000152 RMS(Int)= 0.00126580 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126580 Iteration 1 RMS(Cart)= 0.00041207 RMS(Int)= 0.00074494 Iteration 2 RMS(Cart)= 0.00024253 RMS(Int)= 0.00083024 Iteration 3 RMS(Cart)= 0.00014276 RMS(Int)= 0.00094555 Iteration 4 RMS(Cart)= 0.00008403 RMS(Int)= 0.00102866 Iteration 5 RMS(Cart)= 0.00004946 RMS(Int)= 0.00108158 Iteration 6 RMS(Cart)= 0.00002912 RMS(Int)= 0.00111391 Iteration 7 RMS(Cart)= 0.00001714 RMS(Int)= 0.00113330 Iteration 8 RMS(Cart)= 0.00001009 RMS(Int)= 0.00114484 Iteration 9 RMS(Cart)= 0.00000594 RMS(Int)= 0.00115167 Iteration 10 RMS(Cart)= 0.00000350 RMS(Int)= 0.00115571 Iteration 11 RMS(Cart)= 0.00000206 RMS(Int)= 0.00115809 Iteration 12 RMS(Cart)= 0.00000121 RMS(Int)= 0.00115949 Iteration 13 RMS(Cart)= 0.00000071 RMS(Int)= 0.00116032 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.718430 -0.341108 1.836017 2 6 0 0.006203 -0.006615 1.090257 3 6 0 1.428824 0.006618 1.658927 4 1 0 1.439725 0.341107 2.698705 5 1 0 -0.304866 0.997612 0.790578 6 1 0 -0.076947 -0.649694 0.211957 7 1 0 1.860750 -0.997611 1.656252 8 1 0 2.094502 0.649693 1.079959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092308 0.000000 3 C 2.182425 1.532127 0.000000 4 H 2.422247 2.182430 1.092310 0.000000 5 H 1.748185 1.093181 2.177563 2.667498 0.000000 6 H 1.773217 1.091730 2.189022 3.076670 1.760787 7 H 2.667486 2.177560 1.093180 1.748181 3.069235 8 H 3.076670 2.189028 1.091731 1.773217 2.441671 6 7 8 6 H 0.000000 7 H 2.441660 0.000000 8 H 2.675262 1.760785 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.8658469 19.9010820 19.8495398 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1657935702 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.75D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000192 -0.001053 -0.000479 Rot= 1.000000 0.000088 0.000000 -0.000220 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8571898330 A.U. after 6 cycles NFock= 6 Conv=0.24D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000425228 -0.003019384 -0.000957993 2 6 -0.000449311 0.004792757 0.000977412 3 6 -0.000348191 -0.004792777 0.001017708 4 1 0.000352483 0.003019372 -0.000987221 5 1 -0.000003736 0.000038943 -0.000187662 6 1 -0.000011664 -0.000078633 0.000152783 7 1 0.000132106 -0.000038939 -0.000133576 8 1 -0.000096915 0.000078660 0.000118549 ------------------------------------------------------------------- Cartesian Forces: Max 0.004792777 RMS 0.001693357 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002569217 RMS 0.000759893 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 645 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01325 0.05241 0.05344 0.05448 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16039 0.16740 Eigenvalues --- 0.28285 0.34634 0.34636 0.34636 0.34636 Eigenvalues --- 0.34638 0.356091000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.74802224D-06 EMin= 1.32460521D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00287581 RMS(Int)= 0.00000662 Iteration 2 RMS(Cart)= 0.00000648 RMS(Int)= 0.00000149 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000149 Iteration 1 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06416 -0.00001 0.00000 -0.00003 -0.00003 2.06414 R2 2.89530 0.00003 0.00000 0.00028 0.00028 2.89558 R3 2.06581 0.00009 0.00000 -0.00000 -0.00000 2.06581 R4 2.06307 -0.00008 0.00000 -0.00004 -0.00004 2.06303 R5 2.06417 -0.00001 0.00000 -0.00003 -0.00003 2.06414 R6 2.06581 0.00009 0.00000 -0.00000 -0.00000 2.06581 R7 2.06307 -0.00008 0.00000 -0.00004 -0.00004 2.06303 A1 1.94466 -0.00003 0.00000 0.00008 0.00008 1.94474 A2 1.85428 0.00089 0.00000 0.00264 0.00264 1.85692 A3 1.89479 -0.00084 0.00000 -0.00269 -0.00269 1.89210 A4 1.93695 0.00055 0.00000 0.00154 0.00154 1.93849 A5 1.95456 -0.00051 0.00000 -0.00137 -0.00137 1.95318 A6 1.87434 -0.00001 0.00000 -0.00008 -0.00008 1.87425 A7 1.94467 -0.00003 0.00000 0.00008 0.00008 1.94475 A8 1.93695 0.00055 0.00000 0.00154 0.00154 1.93849 A9 1.95456 -0.00051 0.00000 -0.00137 -0.00137 1.95319 A10 1.85427 0.00089 0.00000 0.00264 0.00264 1.85691 A11 1.89479 -0.00084 0.00000 -0.00269 -0.00269 1.89210 A12 1.87433 -0.00001 0.00000 -0.00008 -0.00008 1.87425 D1 -0.66323 -0.00257 0.00000 0.00000 0.00000 -0.66323 D2 1.39936 -0.00111 0.00000 0.00437 0.00437 1.40373 D3 -2.78936 -0.00109 0.00000 0.00439 0.00439 -2.78497 D4 1.39937 -0.00111 0.00000 0.00437 0.00437 1.40374 D5 -2.82122 0.00034 0.00000 0.00873 0.00873 -2.81248 D6 -0.72675 0.00036 0.00000 0.00876 0.00876 -0.71800 D7 -2.78935 -0.00109 0.00000 0.00439 0.00439 -2.78496 D8 -0.72675 0.00036 0.00000 0.00876 0.00876 -0.71800 D9 1.36771 0.00038 0.00000 0.00878 0.00878 1.37649 Item Value Threshold Converged? Maximum Force 0.000122 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.006889 0.001800 NO RMS Displacement 0.002876 0.001200 NO Predicted change in Energy=-2.861634D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.719162 -0.339519 1.836203 2 6 0 0.005946 -0.005578 1.090678 3 6 0 1.428720 0.005581 1.659409 4 1 0 1.440127 0.339517 2.699344 5 1 0 -0.303710 0.997863 0.786933 6 1 0 -0.077578 -0.651880 0.214810 7 1 0 1.862426 -0.997862 1.652814 8 1 0 2.092993 0.651879 1.082461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092294 0.000000 3 C 2.182601 1.532274 0.000000 4 H 2.422526 2.182606 1.092295 0.000000 5 H 1.749902 1.093180 2.178796 2.670525 0.000000 6 H 1.771472 1.091709 2.188162 3.075582 1.760714 7 H 2.670513 2.178793 1.093180 1.749898 3.069986 8 H 3.075583 2.188168 1.091709 1.771472 2.439514 6 7 8 6 H 0.000000 7 H 2.439502 0.000000 8 H 2.676562 1.760712 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.8712611 19.8938642 19.8496237 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1639635374 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.75D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000189 0.000968 0.000474 Rot= 1.000000 -0.000081 0.000000 0.000202 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8571927016 A.U. after 5 cycles NFock= 5 Conv=0.99D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000371937 -0.002749951 -0.000870181 2 6 -0.000383419 0.004184115 0.000865272 3 6 -0.000318634 -0.004184120 0.000891041 4 1 0.000330570 0.002749922 -0.000886877 5 1 0.000000625 0.000000193 0.000000209 6 1 0.000000290 -0.000000813 0.000000814 7 1 -0.000000542 -0.000000189 -0.000000485 8 1 -0.000000826 0.000000842 0.000000207 ------------------------------------------------------------------- Cartesian Forces: Max 0.004184120 RMS 0.001496114 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002298840 RMS 0.000677367 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 645 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.87D-06 DEPred=-2.86D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.05D-02 DXNew= 5.0454D-01 6.1509D-02 Trust test= 1.00D+00 RLast= 2.05D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01321 0.05256 0.05344 0.05433 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16039 0.16740 Eigenvalues --- 0.28284 0.34634 0.34636 0.34636 0.34636 Eigenvalues --- 0.34638 0.356111000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.32064588D-02 Quartic linear search produced a step of 0.00142. Iteration 1 RMS(Cart)= 0.00001309 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06414 -0.00000 -0.00000 -0.00000 -0.00000 2.06414 R2 2.89558 0.00000 0.00000 0.00000 0.00000 2.89558 R3 2.06581 -0.00000 -0.00000 -0.00000 -0.00000 2.06581 R4 2.06303 -0.00000 -0.00000 -0.00000 -0.00000 2.06303 R5 2.06414 -0.00000 -0.00000 -0.00000 -0.00000 2.06414 R6 2.06581 -0.00000 -0.00000 -0.00000 -0.00000 2.06581 R7 2.06303 -0.00000 -0.00000 -0.00000 -0.00000 2.06303 A1 1.94474 -0.00001 0.00000 -0.00002 -0.00002 1.94472 A2 1.85692 0.00079 0.00000 0.00001 0.00001 1.85692 A3 1.89210 -0.00075 -0.00000 0.00001 0.00000 1.89211 A4 1.93849 0.00041 0.00000 0.00000 0.00000 1.93849 A5 1.95318 -0.00041 -0.00000 0.00000 0.00000 1.95318 A6 1.87425 0.00001 -0.00000 0.00001 0.00001 1.87426 A7 1.94475 -0.00001 0.00000 -0.00002 -0.00002 1.94473 A8 1.93849 0.00041 0.00000 0.00000 0.00000 1.93849 A9 1.95319 -0.00041 -0.00000 0.00000 0.00000 1.95319 A10 1.85691 0.00079 0.00000 0.00001 0.00001 1.85692 A11 1.89210 -0.00075 -0.00000 0.00001 0.00000 1.89210 A12 1.87425 0.00001 -0.00000 0.00001 0.00001 1.87426 D1 -0.66323 -0.00230 0.00000 0.00000 0.00000 -0.66323 D2 1.40373 -0.00105 0.00001 -0.00001 -0.00000 1.40373 D3 -2.78497 -0.00103 0.00001 0.00001 0.00002 -2.78495 D4 1.40374 -0.00105 0.00001 -0.00001 -0.00000 1.40374 D5 -2.81248 0.00021 0.00001 -0.00002 -0.00001 -2.81249 D6 -0.71800 0.00022 0.00001 -0.00000 0.00001 -0.71799 D7 -2.78496 -0.00103 0.00001 0.00001 0.00002 -2.78494 D8 -0.71800 0.00022 0.00001 -0.00000 0.00001 -0.71799 D9 1.37649 0.00023 0.00001 0.00002 0.00003 1.37652 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000043 0.001800 YES RMS Displacement 0.000013 0.001200 YES Predicted change in Energy=-7.140693D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0923 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5323 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0932 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0917 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0923 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0932 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0917 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.4256 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.3934 -DE/DX = 0.0008 ! ! A3 A(1,2,6) 108.4096 -DE/DX = -0.0007 ! ! A4 A(3,2,5) 111.0674 -DE/DX = 0.0004 ! ! A5 A(3,2,6) 111.9092 -DE/DX = -0.0004 ! ! A6 A(5,2,6) 107.3867 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.426 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.0672 -DE/DX = 0.0004 ! ! A9 A(2,3,8) 111.9096 -DE/DX = -0.0004 ! ! A10 A(4,3,7) 106.393 -DE/DX = 0.0008 ! ! A11 A(4,3,8) 108.4094 -DE/DX = -0.0007 ! ! A12 A(7,3,8) 107.3866 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -38.0002 -DE/DX = -0.0023 ! ! D2 D(1,2,3,7) 80.428 -DE/DX = -0.001 ! ! D3 D(1,2,3,8) -159.5668 -DE/DX = -0.001 ! ! D4 D(5,2,3,4) 80.4284 -DE/DX = -0.001 ! ! D5 D(5,2,3,7) -161.1435 -DE/DX = 0.0002 ! ! D6 D(5,2,3,8) -41.1382 -DE/DX = 0.0002 ! ! D7 D(6,2,3,4) -159.5664 -DE/DX = -0.001 ! ! D8 D(6,2,3,7) -41.1382 -DE/DX = 0.0002 ! ! D9 D(6,2,3,8) 78.867 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00069986 RMS(Int)= 0.00126577 Iteration 2 RMS(Cart)= 0.00000152 RMS(Int)= 0.00126577 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126577 Iteration 1 RMS(Cart)= 0.00041174 RMS(Int)= 0.00074489 Iteration 2 RMS(Cart)= 0.00024233 RMS(Int)= 0.00083018 Iteration 3 RMS(Cart)= 0.00014263 RMS(Int)= 0.00094548 Iteration 4 RMS(Cart)= 0.00008395 RMS(Int)= 0.00102858 Iteration 5 RMS(Cart)= 0.00004941 RMS(Int)= 0.00108149 Iteration 6 RMS(Cart)= 0.00002909 RMS(Int)= 0.00111381 Iteration 7 RMS(Cart)= 0.00001712 RMS(Int)= 0.00113320 Iteration 8 RMS(Cart)= 0.00001008 RMS(Int)= 0.00114473 Iteration 9 RMS(Cart)= 0.00000593 RMS(Int)= 0.00115156 Iteration 10 RMS(Cart)= 0.00000349 RMS(Int)= 0.00115559 Iteration 11 RMS(Cart)= 0.00000206 RMS(Int)= 0.00115797 Iteration 12 RMS(Cart)= 0.00000121 RMS(Int)= 0.00115937 Iteration 13 RMS(Cart)= 0.00000071 RMS(Int)= 0.00116020 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.719091 -0.337037 1.837250 2 6 0 0.006134 -0.006709 1.090230 3 6 0 1.428893 0.006712 1.658955 4 1 0 1.439353 0.337035 2.700053 5 1 0 -0.303531 0.996824 0.786798 6 1 0 -0.078052 -0.652884 0.214331 7 1 0 1.862388 -0.996823 1.652593 8 1 0 2.093666 0.652883 1.082442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092294 0.000000 3 C 2.182609 1.532276 0.000000 4 H 2.420265 2.182615 1.092296 0.000000 5 H 1.747949 1.093180 2.177675 2.670863 0.000000 6 H 1.773289 1.091708 2.189266 3.075918 1.760709 7 H 2.670852 2.177672 1.093179 1.747945 3.068458 8 H 3.075919 2.189271 1.091709 1.773289 2.439724 6 7 8 6 H 0.000000 7 H 2.439712 0.000000 8 H 2.678619 1.760707 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.8730139 19.8975147 19.8458814 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1640533126 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.75D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000190 -0.001054 -0.000473 Rot= 1.000000 0.000088 0.000000 -0.000220 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8571407432 A.U. after 6 cycles NFock= 6 Conv=0.24D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000425581 -0.003062164 -0.000957704 2 6 -0.000450471 0.004858234 0.000976756 3 6 -0.000346895 -0.004858253 0.001018028 4 1 0.000352040 0.003062150 -0.000987264 5 1 -0.000003577 0.000038198 -0.000187892 6 1 -0.000011745 -0.000078128 0.000153110 7 1 0.000132151 -0.000038193 -0.000133865 8 1 -0.000097084 0.000078157 0.000118830 ------------------------------------------------------------------- Cartesian Forces: Max 0.004858253 RMS 0.001715156 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002601230 RMS 0.000769266 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 646 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01321 0.05239 0.05343 0.05449 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16038 0.16740 Eigenvalues --- 0.28284 0.34634 0.34636 0.34636 0.34636 Eigenvalues --- 0.34638 0.356111000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.77179941D-06 EMin= 1.32078791D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00288547 RMS(Int)= 0.00000666 Iteration 2 RMS(Cart)= 0.00000652 RMS(Int)= 0.00000150 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000150 Iteration 1 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06414 -0.00001 0.00000 -0.00003 -0.00003 2.06411 R2 2.89558 0.00003 0.00000 0.00028 0.00028 2.89586 R3 2.06581 0.00009 0.00000 -0.00000 -0.00000 2.06581 R4 2.06303 -0.00008 0.00000 -0.00004 -0.00004 2.06299 R5 2.06414 -0.00001 0.00000 -0.00003 -0.00003 2.06411 R6 2.06581 0.00009 0.00000 -0.00000 -0.00000 2.06581 R7 2.06303 -0.00008 0.00000 -0.00004 -0.00004 2.06299 A1 1.94475 -0.00003 0.00000 0.00008 0.00008 1.94483 A2 1.85393 0.00090 0.00000 0.00265 0.00265 1.85658 A3 1.89495 -0.00085 0.00000 -0.00270 -0.00270 1.89225 A4 1.93693 0.00055 0.00000 0.00154 0.00154 1.93847 A5 1.95474 -0.00052 0.00000 -0.00138 -0.00138 1.95336 A6 1.87424 -0.00001 0.00000 -0.00009 -0.00009 1.87416 A7 1.94476 -0.00003 0.00000 0.00008 0.00008 1.94484 A8 1.93692 0.00055 0.00000 0.00154 0.00154 1.93847 A9 1.95475 -0.00052 0.00000 -0.00138 -0.00138 1.95337 A10 1.85393 0.00090 0.00000 0.00265 0.00265 1.85658 A11 1.89495 -0.00085 0.00000 -0.00270 -0.00270 1.89225 A12 1.87424 -0.00001 0.00000 -0.00009 -0.00009 1.87416 D1 -0.65450 -0.00260 0.00000 0.00000 0.00000 -0.65450 D2 1.40770 -0.00113 0.00000 0.00438 0.00438 1.41209 D3 -2.78103 -0.00111 0.00000 0.00441 0.00441 -2.77662 D4 1.40771 -0.00113 0.00000 0.00438 0.00438 1.41209 D5 -2.81327 0.00035 0.00000 0.00876 0.00877 -2.80450 D6 -0.71881 0.00037 0.00000 0.00879 0.00879 -0.71003 D7 -2.78102 -0.00111 0.00000 0.00441 0.00441 -2.77662 D8 -0.71881 0.00037 0.00000 0.00879 0.00879 -0.71003 D9 1.37564 0.00038 0.00000 0.00881 0.00881 1.38445 Item Value Threshold Converged? Maximum Force 0.000122 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.006913 0.001800 NO RMS Displacement 0.002885 0.001200 NO Predicted change in Energy=-2.873355D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.719821 -0.335440 1.837432 2 6 0 0.005878 -0.005666 1.090648 3 6 0 1.428791 0.005669 1.659434 4 1 0 1.439757 0.335438 2.700689 5 1 0 -0.302370 0.997060 0.783140 6 1 0 -0.078696 -0.655065 0.217201 7 1 0 1.864069 -0.997059 1.649143 8 1 0 2.092154 0.655064 1.084965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092280 0.000000 3 C 2.182789 1.532425 0.000000 4 H 2.420550 2.182795 1.092281 0.000000 5 H 1.749672 1.093178 2.178914 2.673900 0.000000 6 H 1.771538 1.091687 2.188406 3.074818 1.760635 7 H 2.673889 2.178911 1.093178 1.749668 3.069191 8 H 3.074818 2.188412 1.091687 1.771538 2.437582 6 7 8 6 H 0.000000 7 H 2.437571 0.000000 8 H 2.679934 1.760633 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.8785179 19.8902602 19.8458841 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1621928970 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.75D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000188 0.000972 0.000471 Rot= 1.000000 -0.000081 0.000000 0.000203 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8571436237 A.U. after 5 cycles NFock= 5 Conv=0.10D-07 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000372740 -0.002790995 -0.000870407 2 6 -0.000384522 0.004246729 0.000865380 3 6 -0.000317907 -0.004246733 0.000891873 4 1 0.000330156 0.002790964 -0.000887601 5 1 0.000000636 0.000000206 0.000000219 6 1 0.000000293 -0.000000830 0.000000830 7 1 -0.000000555 -0.000000202 -0.000000498 8 1 -0.000000842 0.000000861 0.000000205 ------------------------------------------------------------------- Cartesian Forces: Max 0.004246733 RMS 0.001517059 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002329720 RMS 0.000686442 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 646 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.88D-06 DEPred=-2.87D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.06D-02 DXNew= 5.0454D-01 6.1732D-02 Trust test= 1.00D+00 RLast= 2.06D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01317 0.05254 0.05343 0.05433 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16038 0.16740 Eigenvalues --- 0.28284 0.34634 0.34636 0.34636 0.34636 Eigenvalues --- 0.34638 0.356121000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.31677252D-02 Quartic linear search produced a step of 0.00145. Iteration 1 RMS(Cart)= 0.00001336 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06411 -0.00000 -0.00000 -0.00000 -0.00000 2.06411 R2 2.89586 0.00000 0.00000 0.00000 0.00000 2.89587 R3 2.06581 -0.00000 -0.00000 -0.00000 -0.00000 2.06581 R4 2.06299 -0.00000 -0.00000 -0.00000 -0.00000 2.06299 R5 2.06411 -0.00000 -0.00000 -0.00000 -0.00000 2.06411 R6 2.06581 -0.00000 -0.00000 -0.00000 -0.00000 2.06581 R7 2.06299 -0.00000 -0.00000 -0.00000 -0.00000 2.06299 A1 1.94483 -0.00001 0.00000 -0.00003 -0.00003 1.94481 A2 1.85658 0.00080 0.00000 0.00001 0.00001 1.85659 A3 1.89225 -0.00076 -0.00000 0.00001 0.00000 1.89226 A4 1.93847 0.00042 0.00000 0.00000 0.00000 1.93847 A5 1.95336 -0.00042 -0.00000 0.00000 0.00000 1.95336 A6 1.87416 0.00001 -0.00000 0.00001 0.00001 1.87417 A7 1.94484 -0.00001 0.00000 -0.00003 -0.00003 1.94482 A8 1.93847 0.00042 0.00000 0.00000 0.00000 1.93847 A9 1.95337 -0.00042 -0.00000 0.00000 0.00000 1.95337 A10 1.85658 0.00080 0.00000 0.00001 0.00001 1.85658 A11 1.89225 -0.00076 -0.00000 0.00001 0.00000 1.89225 A12 1.87416 0.00001 -0.00000 0.00001 0.00001 1.87417 D1 -0.65450 -0.00233 0.00000 0.00000 0.00000 -0.65450 D2 1.41209 -0.00106 0.00001 -0.00001 -0.00000 1.41209 D3 -2.77662 -0.00105 0.00001 0.00001 0.00002 -2.77661 D4 1.41209 -0.00106 0.00001 -0.00001 -0.00000 1.41209 D5 -2.80450 0.00021 0.00001 -0.00002 -0.00001 -2.80451 D6 -0.71003 0.00022 0.00001 -0.00000 0.00001 -0.71001 D7 -2.77662 -0.00105 0.00001 0.00001 0.00002 -2.77660 D8 -0.71003 0.00022 0.00001 -0.00000 0.00001 -0.71001 D9 1.38445 0.00023 0.00001 0.00002 0.00003 1.38448 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000044 0.001800 YES RMS Displacement 0.000013 0.001200 YES Predicted change in Energy=-7.233271D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0923 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5324 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0932 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0917 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0923 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0932 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0917 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.4308 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.3744 -DE/DX = 0.0008 ! ! A3 A(1,2,6) 108.4181 -DE/DX = -0.0008 ! ! A4 A(3,2,5) 111.0662 -DE/DX = 0.0004 ! ! A5 A(3,2,6) 111.9194 -DE/DX = -0.0004 ! ! A6 A(5,2,6) 107.3814 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.4312 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.066 -DE/DX = 0.0004 ! ! A9 A(2,3,8) 111.9198 -DE/DX = -0.0004 ! ! A10 A(4,3,7) 106.374 -DE/DX = 0.0008 ! ! A11 A(4,3,8) 108.418 -DE/DX = -0.0008 ! ! A12 A(7,3,8) 107.3813 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -37.5002 -DE/DX = -0.0023 ! ! D2 D(1,2,3,7) 80.9067 -DE/DX = -0.0011 ! ! D3 D(1,2,3,8) -159.0887 -DE/DX = -0.001 ! ! D4 D(5,2,3,4) 80.9071 -DE/DX = -0.0011 ! ! D5 D(5,2,3,7) -160.6861 -DE/DX = 0.0002 ! ! D6 D(5,2,3,8) -40.6815 -DE/DX = 0.0002 ! ! D7 D(6,2,3,4) -159.0883 -DE/DX = -0.001 ! ! D8 D(6,2,3,7) -40.6815 -DE/DX = 0.0002 ! ! D9 D(6,2,3,8) 79.3231 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00069933 RMS(Int)= 0.00126574 Iteration 2 RMS(Cart)= 0.00000152 RMS(Int)= 0.00126574 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126574 Iteration 1 RMS(Cart)= 0.00041141 RMS(Int)= 0.00074484 Iteration 2 RMS(Cart)= 0.00024212 RMS(Int)= 0.00083013 Iteration 3 RMS(Cart)= 0.00014250 RMS(Int)= 0.00094541 Iteration 4 RMS(Cart)= 0.00008387 RMS(Int)= 0.00102850 Iteration 5 RMS(Cart)= 0.00004936 RMS(Int)= 0.00108139 Iteration 6 RMS(Cart)= 0.00002905 RMS(Int)= 0.00111370 Iteration 7 RMS(Cart)= 0.00001710 RMS(Int)= 0.00113309 Iteration 8 RMS(Cart)= 0.00001007 RMS(Int)= 0.00114462 Iteration 9 RMS(Cart)= 0.00000592 RMS(Int)= 0.00115144 Iteration 10 RMS(Cart)= 0.00000349 RMS(Int)= 0.00115547 Iteration 11 RMS(Cart)= 0.00000205 RMS(Int)= 0.00115785 Iteration 12 RMS(Cart)= 0.00000121 RMS(Int)= 0.00115925 Iteration 13 RMS(Cart)= 0.00000071 RMS(Int)= 0.00116008 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.719750 -0.332954 1.838466 2 6 0 0.006063 -0.006799 1.090205 3 6 0 1.428961 0.006802 1.658986 4 1 0 1.438993 0.332953 2.701389 5 1 0 -0.302193 0.996020 0.783008 6 1 0 -0.079166 -0.656071 0.216728 7 1 0 1.864032 -0.996019 1.648924 8 1 0 2.092820 0.656070 1.084946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092280 0.000000 3 C 2.182798 1.532427 0.000000 4 H 2.418314 2.182803 1.092282 0.000000 5 H 1.747717 1.093178 2.177793 2.674242 0.000000 6 H 1.773354 1.091687 2.189509 3.075144 1.760630 7 H 2.674230 2.177790 1.093177 1.747714 3.067663 8 H 3.075145 2.189515 1.091687 1.773354 2.437790 6 7 8 6 H 0.000000 7 H 2.437779 0.000000 8 H 2.681984 1.760628 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.8802865 19.8938679 19.8421867 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1622845283 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.75D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000187 -0.001056 -0.000468 Rot= 1.000000 0.000088 0.000000 -0.000220 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8570910165 A.U. after 6 cycles NFock= 6 Conv=0.24D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000425582 -0.003103354 -0.000956578 2 6 -0.000451259 0.004921305 0.000975265 3 6 -0.000345293 -0.004921324 0.001017487 4 1 0.000351274 0.003103336 -0.000986456 5 1 -0.000003415 0.000037447 -0.000188117 6 1 -0.000011826 -0.000077622 0.000153438 7 1 0.000132192 -0.000037442 -0.000134153 8 1 -0.000097256 0.000077652 0.000119113 ------------------------------------------------------------------- Cartesian Forces: Max 0.004921324 RMS 0.001736078 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002631870 RMS 0.000778235 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 647 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01317 0.05237 0.05343 0.05449 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16037 0.16741 Eigenvalues --- 0.28284 0.34634 0.34636 0.34636 0.34636 Eigenvalues --- 0.34638 0.356121000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.79605527D-06 EMin= 1.31691055D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00289534 RMS(Int)= 0.00000671 Iteration 2 RMS(Cart)= 0.00000657 RMS(Int)= 0.00000151 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000151 Iteration 1 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06411 -0.00001 0.00000 -0.00003 -0.00003 2.06408 R2 2.89587 0.00003 0.00000 0.00029 0.00029 2.89616 R3 2.06581 0.00009 0.00000 -0.00000 -0.00000 2.06580 R4 2.06299 -0.00008 0.00000 -0.00004 -0.00004 2.06295 R5 2.06411 -0.00001 0.00000 -0.00003 -0.00003 2.06409 R6 2.06581 0.00009 0.00000 -0.00000 -0.00000 2.06580 R7 2.06299 -0.00008 0.00000 -0.00004 -0.00004 2.06295 A1 1.94484 -0.00003 0.00000 0.00009 0.00008 1.94493 A2 1.85360 0.00091 0.00000 0.00266 0.00266 1.85626 A3 1.89510 -0.00086 0.00000 -0.00271 -0.00271 1.89239 A4 1.93691 0.00056 0.00000 0.00155 0.00155 1.93846 A5 1.95492 -0.00052 0.00000 -0.00138 -0.00138 1.95354 A6 1.87415 -0.00001 0.00000 -0.00009 -0.00009 1.87407 A7 1.94485 -0.00003 0.00000 0.00009 0.00008 1.94493 A8 1.93690 0.00056 0.00000 0.00155 0.00155 1.93845 A9 1.95492 -0.00052 0.00000 -0.00138 -0.00138 1.95354 A10 1.85359 0.00091 0.00000 0.00266 0.00266 1.85625 A11 1.89510 -0.00086 0.00000 -0.00271 -0.00271 1.89239 A12 1.87415 -0.00001 0.00000 -0.00009 -0.00009 1.87406 D1 -0.64578 -0.00263 0.00000 0.00000 0.00000 -0.64577 D2 1.41606 -0.00114 0.00000 0.00440 0.00440 1.42046 D3 -2.77268 -0.00112 0.00000 0.00442 0.00442 -2.76826 D4 1.41607 -0.00114 0.00000 0.00440 0.00440 1.42047 D5 -2.80528 0.00035 0.00000 0.00880 0.00880 -2.79649 D6 -0.71084 0.00037 0.00000 0.00882 0.00882 -0.70202 D7 -2.77268 -0.00112 0.00000 0.00442 0.00442 -2.76826 D8 -0.71084 0.00037 0.00000 0.00882 0.00882 -0.70202 D9 1.38360 0.00039 0.00000 0.00884 0.00884 1.39244 Item Value Threshold Converged? Maximum Force 0.000121 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.006937 0.001800 NO RMS Displacement 0.002895 0.001200 NO Predicted change in Energy=-2.885324D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.720479 -0.331349 1.838644 2 6 0 0.005807 -0.005752 1.090620 3 6 0 1.428861 0.005754 1.659463 4 1 0 1.439398 0.331348 2.702020 5 1 0 -0.301028 0.996240 0.779337 6 1 0 -0.079823 -0.658248 0.219615 7 1 0 1.865718 -0.996239 1.645462 8 1 0 2.091307 0.658247 1.087491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092266 0.000000 3 C 2.182981 1.532579 0.000000 4 H 2.418606 2.182987 1.092267 0.000000 5 H 1.749446 1.093175 2.179036 2.677288 0.000000 6 H 1.771597 1.091665 2.188650 3.074031 1.760554 7 H 2.677277 2.179034 1.093175 1.749443 3.068377 8 H 3.074031 2.188656 1.091665 1.771596 2.435664 6 7 8 6 H 0.000000 7 H 2.435654 0.000000 8 H 2.683314 1.760553 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.8858773 19.8865789 19.8421098 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1603946208 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.75D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000187 0.000977 0.000468 Rot= 1.000000 -0.000082 0.000000 0.000204 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8570939092 A.U. after 6 cycles NFock= 6 Conv=0.32D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000373196 -0.002830415 -0.000869804 2 6 -0.000385297 0.004306880 0.000864690 3 6 -0.000316866 -0.004306883 0.000891901 4 1 0.000329423 0.002830381 -0.000887484 5 1 0.000000643 0.000000244 0.000000221 6 1 0.000000297 -0.000000872 0.000000812 7 1 -0.000000559 -0.000000240 -0.000000514 8 1 -0.000000836 0.000000904 0.000000179 ------------------------------------------------------------------- Cartesian Forces: Max 0.004306883 RMS 0.001537107 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002359202 RMS 0.000695105 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 647 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.89D-06 DEPred=-2.89D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.07D-02 DXNew= 5.0454D-01 6.1958D-02 Trust test= 1.00D+00 RLast= 2.07D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01313 0.05252 0.05342 0.05433 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16037 0.16740 Eigenvalues --- 0.28283 0.34634 0.34636 0.34636 0.34636 Eigenvalues --- 0.34638 0.356141000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.31282959D-02 Quartic linear search produced a step of 0.00149. Iteration 1 RMS(Cart)= 0.00001361 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06408 -0.00000 -0.00000 -0.00000 -0.00000 2.06408 R2 2.89616 0.00000 0.00000 0.00000 0.00000 2.89616 R3 2.06580 -0.00000 -0.00000 -0.00000 -0.00000 2.06580 R4 2.06295 -0.00000 -0.00000 0.00000 0.00000 2.06295 R5 2.06409 -0.00000 -0.00000 -0.00000 -0.00000 2.06409 R6 2.06580 -0.00000 -0.00000 -0.00000 -0.00000 2.06580 R7 2.06295 -0.00000 -0.00000 0.00000 0.00000 2.06295 A1 1.94493 -0.00001 0.00000 -0.00003 -0.00003 1.94490 A2 1.85626 0.00081 0.00000 0.00001 0.00001 1.85627 A3 1.89239 -0.00077 -0.00000 0.00001 0.00000 1.89239 A4 1.93846 0.00042 0.00000 0.00000 0.00000 1.93846 A5 1.95354 -0.00042 -0.00000 0.00000 0.00000 1.95354 A6 1.87407 0.00001 -0.00000 0.00001 0.00001 1.87408 A7 1.94493 -0.00001 0.00000 -0.00003 -0.00003 1.94491 A8 1.93845 0.00042 0.00000 0.00000 0.00000 1.93845 A9 1.95354 -0.00042 -0.00000 0.00000 0.00000 1.95354 A10 1.85625 0.00081 0.00000 0.00001 0.00001 1.85626 A11 1.89239 -0.00077 -0.00000 0.00001 0.00000 1.89239 A12 1.87406 0.00001 -0.00000 0.00001 0.00001 1.87408 D1 -0.64577 -0.00236 0.00000 0.00000 0.00000 -0.64577 D2 1.42046 -0.00107 0.00001 -0.00001 -0.00000 1.42046 D3 -2.76826 -0.00106 0.00001 0.00001 0.00002 -2.76825 D4 1.42047 -0.00107 0.00001 -0.00001 -0.00000 1.42046 D5 -2.79649 0.00021 0.00001 -0.00002 -0.00001 -2.79649 D6 -0.70202 0.00022 0.00001 -0.00000 0.00001 -0.70201 D7 -2.76826 -0.00106 0.00001 0.00001 0.00002 -2.76824 D8 -0.70202 0.00022 0.00001 -0.00000 0.00001 -0.70201 D9 1.39244 0.00024 0.00001 0.00002 0.00003 1.39247 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000044 0.001800 YES RMS Displacement 0.000014 0.001200 YES Predicted change in Energy=-7.321091D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0923 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5326 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0932 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0917 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0923 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0932 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0917 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.4362 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.3558 -DE/DX = 0.0008 ! ! A3 A(1,2,6) 108.426 -DE/DX = -0.0008 ! ! A4 A(3,2,5) 111.0653 -DE/DX = 0.0004 ! ! A5 A(3,2,6) 111.9294 -DE/DX = -0.0004 ! ! A6 A(5,2,6) 107.3761 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.4365 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.0651 -DE/DX = 0.0004 ! ! A9 A(2,3,8) 111.9298 -DE/DX = -0.0004 ! ! A10 A(4,3,7) 106.3554 -DE/DX = 0.0008 ! ! A11 A(4,3,8) 108.4258 -DE/DX = -0.0008 ! ! A12 A(7,3,8) 107.376 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -37.0002 -DE/DX = -0.0024 ! ! D2 D(1,2,3,7) 81.3863 -DE/DX = -0.0011 ! ! D3 D(1,2,3,8) -158.6097 -DE/DX = -0.0011 ! ! D4 D(5,2,3,4) 81.3867 -DE/DX = -0.0011 ! ! D5 D(5,2,3,7) -160.2268 -DE/DX = 0.0002 ! ! D6 D(5,2,3,8) -40.2228 -DE/DX = 0.0002 ! ! D7 D(6,2,3,4) -158.6094 -DE/DX = -0.0011 ! ! D8 D(6,2,3,7) -40.2229 -DE/DX = 0.0002 ! ! D9 D(6,2,3,8) 79.7811 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00069879 RMS(Int)= 0.00126571 Iteration 2 RMS(Cart)= 0.00000152 RMS(Int)= 0.00126571 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126571 Iteration 1 RMS(Cart)= 0.00041107 RMS(Int)= 0.00074478 Iteration 2 RMS(Cart)= 0.00024191 RMS(Int)= 0.00083007 Iteration 3 RMS(Cart)= 0.00014237 RMS(Int)= 0.00094534 Iteration 4 RMS(Cart)= 0.00008379 RMS(Int)= 0.00102841 Iteration 5 RMS(Cart)= 0.00004932 RMS(Int)= 0.00108130 Iteration 6 RMS(Cart)= 0.00002902 RMS(Int)= 0.00111360 Iteration 7 RMS(Cart)= 0.00001708 RMS(Int)= 0.00113298 Iteration 8 RMS(Cart)= 0.00001005 RMS(Int)= 0.00114450 Iteration 9 RMS(Cart)= 0.00000592 RMS(Int)= 0.00115132 Iteration 10 RMS(Cart)= 0.00000348 RMS(Int)= 0.00115535 Iteration 11 RMS(Cart)= 0.00000205 RMS(Int)= 0.00115773 Iteration 12 RMS(Cart)= 0.00000121 RMS(Int)= 0.00115913 Iteration 13 RMS(Cart)= 0.00000071 RMS(Int)= 0.00115996 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.720409 -0.328860 1.839664 2 6 0 0.005990 -0.006886 1.090183 3 6 0 1.429029 0.006888 1.659020 4 1 0 1.438644 0.328859 2.702711 5 1 0 -0.300852 0.995199 0.779208 6 1 0 -0.080288 -0.659255 0.219147 7 1 0 1.865680 -0.995198 1.645247 8 1 0 2.091966 0.659254 1.087472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092266 0.000000 3 C 2.182990 1.532581 0.000000 4 H 2.416393 2.182995 1.092267 0.000000 5 H 1.747492 1.093175 2.177915 2.677633 0.000000 6 H 1.773412 1.091665 2.189753 3.074348 1.760549 7 H 2.677622 2.177912 1.093175 1.747488 3.066849 8 H 3.074348 2.189759 1.091665 1.773411 2.435870 6 7 8 6 H 0.000000 7 H 2.435859 0.000000 8 H 2.685357 1.760548 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.8876551 19.8901419 19.8384561 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1604865386 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.75D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000185 -0.001057 -0.000462 Rot= 1.000000 0.000088 0.000000 -0.000221 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8570406831 A.U. after 6 cycles NFock= 6 Conv=0.24D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000425234 -0.003142910 -0.000954621 2 6 -0.000451651 0.004981908 0.000972922 3 6 -0.000343390 -0.004981925 0.001016056 4 1 0.000350189 0.003142889 -0.000984806 5 1 -0.000003242 0.000036667 -0.000188331 6 1 -0.000011902 -0.000077091 0.000153801 7 1 0.000132216 -0.000036660 -0.000134438 8 1 -0.000097453 0.000077122 0.000119418 ------------------------------------------------------------------- Cartesian Forces: Max 0.004981925 RMS 0.001756099 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002661109 RMS 0.000786793 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 648 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01313 0.05235 0.05342 0.05449 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16036 0.16741 Eigenvalues --- 0.28283 0.34634 0.34636 0.34636 0.34636 Eigenvalues --- 0.34638 0.356141000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.82074316D-06 EMin= 1.31296368D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00290541 RMS(Int)= 0.00000675 Iteration 2 RMS(Cart)= 0.00000661 RMS(Int)= 0.00000152 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000152 Iteration 1 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06408 -0.00001 0.00000 -0.00003 -0.00003 2.06406 R2 2.89616 0.00003 0.00000 0.00029 0.00029 2.89645 R3 2.06580 0.00009 0.00000 -0.00001 -0.00001 2.06580 R4 2.06295 -0.00008 0.00000 -0.00004 -0.00004 2.06291 R5 2.06409 -0.00001 0.00000 -0.00003 -0.00003 2.06406 R6 2.06580 0.00009 0.00000 -0.00001 -0.00001 2.06579 R7 2.06295 -0.00008 0.00000 -0.00004 -0.00004 2.06291 A1 1.94494 -0.00003 0.00000 0.00009 0.00009 1.94502 A2 1.85328 0.00092 0.00000 0.00267 0.00267 1.85595 A3 1.89523 -0.00087 0.00000 -0.00272 -0.00272 1.89252 A4 1.93689 0.00056 0.00000 0.00155 0.00155 1.93845 A5 1.95509 -0.00053 0.00000 -0.00138 -0.00138 1.95371 A6 1.87406 -0.00001 0.00000 -0.00009 -0.00009 1.87397 A7 1.94494 -0.00003 0.00000 0.00009 0.00009 1.94503 A8 1.93689 0.00056 0.00000 0.00155 0.00155 1.93844 A9 1.95510 -0.00053 0.00000 -0.00138 -0.00138 1.95372 A10 1.85327 0.00092 0.00000 0.00267 0.00267 1.85594 A11 1.89523 -0.00087 0.00000 -0.00272 -0.00272 1.89251 A12 1.87406 -0.00001 0.00000 -0.00009 -0.00009 1.87397 D1 -0.63705 -0.00266 0.00000 0.00000 0.00000 -0.63705 D2 1.42443 -0.00115 0.00000 0.00442 0.00442 1.42885 D3 -2.76432 -0.00114 0.00000 0.00444 0.00444 -2.75989 D4 1.42444 -0.00115 0.00000 0.00441 0.00442 1.42885 D5 -2.79727 0.00035 0.00000 0.00883 0.00883 -2.78844 D6 -0.70284 0.00037 0.00000 0.00885 0.00885 -0.69398 D7 -2.76432 -0.00114 0.00000 0.00444 0.00444 -2.75988 D8 -0.70284 0.00037 0.00000 0.00885 0.00885 -0.69398 D9 1.39159 0.00039 0.00000 0.00888 0.00887 1.40047 Item Value Threshold Converged? Maximum Force 0.000121 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.006961 0.001800 NO RMS Displacement 0.002905 0.001200 NO Predicted change in Energy=-2.897516D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.721136 -0.327247 1.839838 2 6 0 0.005734 -0.005833 1.090594 3 6 0 1.428932 0.005836 1.659495 4 1 0 1.439051 0.327246 2.703338 5 1 0 -0.299682 0.995404 0.775524 6 1 0 -0.080959 -0.661428 0.222052 7 1 0 1.867372 -0.995403 1.641772 8 1 0 2.090450 0.661428 1.090039 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092251 0.000000 3 C 2.183176 1.532735 0.000000 4 H 2.416692 2.183182 1.092253 0.000000 5 H 1.749227 1.093172 2.179164 2.680689 0.000000 6 H 1.771648 1.091644 2.188894 3.073221 1.760473 7 H 2.680678 2.179162 1.093171 1.749223 3.067544 8 H 3.073222 2.188899 1.091644 1.771647 2.433761 6 7 8 6 H 0.000000 7 H 2.433750 0.000000 8 H 2.686702 1.760472 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.8933291 19.8828205 19.8383010 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1585680927 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.75D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000186 0.000982 0.000465 Rot= 1.000000 -0.000082 0.000000 0.000205 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8570435881 A.U. after 6 cycles NFock= 6 Conv=0.32D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000373301 -0.002868177 -0.000868378 2 6 -0.000385657 0.004364519 0.000863126 3 6 -0.000315525 -0.004364521 0.000891010 4 1 0.000328375 0.002868140 -0.000886530 5 1 0.000000658 0.000000233 0.000000239 6 1 0.000000302 -0.000000864 0.000000859 7 1 -0.000000580 -0.000000228 -0.000000524 8 1 -0.000000875 0.000000898 0.000000199 ------------------------------------------------------------------- Cartesian Forces: Max 0.004364521 RMS 0.001556239 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002387262 RMS 0.000703348 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 648 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.90D-06 DEPred=-2.90D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.07D-02 DXNew= 5.0454D-01 6.2190D-02 Trust test= 1.00D+00 RLast= 2.07D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01309 0.05250 0.05341 0.05433 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16036 0.16741 Eigenvalues --- 0.28283 0.34634 0.34636 0.34636 0.34636 Eigenvalues --- 0.34638 0.356151000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.30884101D-02 Quartic linear search produced a step of 0.00152. Iteration 1 RMS(Cart)= 0.00001388 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06406 -0.00000 -0.00000 -0.00000 -0.00000 2.06406 R2 2.89645 0.00000 0.00000 0.00000 0.00000 2.89645 R3 2.06580 -0.00000 -0.00000 -0.00000 -0.00000 2.06579 R4 2.06291 -0.00000 -0.00000 0.00000 -0.00000 2.06291 R5 2.06406 -0.00000 -0.00000 -0.00000 -0.00000 2.06406 R6 2.06579 -0.00000 -0.00000 -0.00000 -0.00000 2.06579 R7 2.06291 -0.00000 -0.00000 0.00000 -0.00000 2.06291 A1 1.94502 -0.00001 0.00000 -0.00003 -0.00003 1.94500 A2 1.85595 0.00082 0.00000 0.00001 0.00001 1.85596 A3 1.89252 -0.00078 -0.00000 0.00001 0.00000 1.89252 A4 1.93845 0.00043 0.00000 0.00000 0.00000 1.93845 A5 1.95371 -0.00043 -0.00000 0.00000 0.00000 1.95371 A6 1.87397 0.00001 -0.00000 0.00001 0.00001 1.87398 A7 1.94503 -0.00001 0.00000 -0.00003 -0.00003 1.94500 A8 1.93844 0.00043 0.00000 0.00000 0.00000 1.93844 A9 1.95372 -0.00043 -0.00000 0.00000 0.00000 1.95372 A10 1.85594 0.00082 0.00000 0.00001 0.00001 1.85595 A11 1.89251 -0.00078 -0.00000 0.00001 0.00000 1.89252 A12 1.87397 0.00001 -0.00000 0.00001 0.00001 1.87398 D1 -0.63705 -0.00239 0.00000 0.00000 0.00000 -0.63705 D2 1.42885 -0.00109 0.00001 -0.00001 -0.00000 1.42885 D3 -2.75989 -0.00107 0.00001 0.00001 0.00002 -2.75987 D4 1.42885 -0.00109 0.00001 -0.00001 -0.00000 1.42885 D5 -2.78844 0.00021 0.00001 -0.00002 -0.00001 -2.78844 D6 -0.69398 0.00023 0.00001 -0.00000 0.00001 -0.69397 D7 -2.75988 -0.00107 0.00001 0.00001 0.00002 -2.75986 D8 -0.69398 0.00023 0.00001 -0.00000 0.00001 -0.69397 D9 1.40047 0.00024 0.00001 0.00002 0.00003 1.40050 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000045 0.001800 YES RMS Displacement 0.000014 0.001200 YES Predicted change in Energy=-7.404366D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0923 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5327 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0932 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0916 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0923 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0932 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0916 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.4416 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.3379 -DE/DX = 0.0008 ! ! A3 A(1,2,6) 108.4331 -DE/DX = -0.0008 ! ! A4 A(3,2,5) 111.0647 -DE/DX = 0.0004 ! ! A5 A(3,2,6) 111.9392 -DE/DX = -0.0004 ! ! A6 A(5,2,6) 107.3706 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.442 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.0645 -DE/DX = 0.0004 ! ! A9 A(2,3,8) 111.9396 -DE/DX = -0.0004 ! ! A10 A(4,3,7) 106.3375 -DE/DX = 0.0008 ! ! A11 A(4,3,8) 108.433 -DE/DX = -0.0008 ! ! A12 A(7,3,8) 107.3705 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -36.5002 -DE/DX = -0.0024 ! ! D2 D(1,2,3,7) 81.8669 -DE/DX = -0.0011 ! ! D3 D(1,2,3,8) -158.1298 -DE/DX = -0.0011 ! ! D4 D(5,2,3,4) 81.8673 -DE/DX = -0.0011 ! ! D5 D(5,2,3,7) -159.7656 -DE/DX = 0.0002 ! ! D6 D(5,2,3,8) -39.7623 -DE/DX = 0.0002 ! ! D7 D(6,2,3,4) -158.1295 -DE/DX = -0.0011 ! ! D8 D(6,2,3,7) -39.7624 -DE/DX = 0.0002 ! ! D9 D(6,2,3,8) 80.2409 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00069827 RMS(Int)= 0.00126568 Iteration 2 RMS(Cart)= 0.00000152 RMS(Int)= 0.00126568 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126568 Iteration 1 RMS(Cart)= 0.00041075 RMS(Int)= 0.00074473 Iteration 2 RMS(Cart)= 0.00024171 RMS(Int)= 0.00083001 Iteration 3 RMS(Cart)= 0.00014224 RMS(Int)= 0.00094527 Iteration 4 RMS(Cart)= 0.00008371 RMS(Int)= 0.00102833 Iteration 5 RMS(Cart)= 0.00004927 RMS(Int)= 0.00108120 Iteration 6 RMS(Cart)= 0.00002899 RMS(Int)= 0.00111349 Iteration 7 RMS(Cart)= 0.00001706 RMS(Int)= 0.00113286 Iteration 8 RMS(Cart)= 0.00001004 RMS(Int)= 0.00114438 Iteration 9 RMS(Cart)= 0.00000591 RMS(Int)= 0.00115121 Iteration 10 RMS(Cart)= 0.00000348 RMS(Int)= 0.00115523 Iteration 11 RMS(Cart)= 0.00000205 RMS(Int)= 0.00115761 Iteration 12 RMS(Cart)= 0.00000120 RMS(Int)= 0.00115901 Iteration 13 RMS(Cart)= 0.00000071 RMS(Int)= 0.00115983 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.721067 -0.324755 1.840844 2 6 0 0.005915 -0.006969 1.090163 3 6 0 1.429098 0.006972 1.659057 4 1 0 1.438307 0.324754 2.704020 5 1 0 -0.299508 0.994362 0.775397 6 1 0 -0.081419 -0.662437 0.221589 7 1 0 1.867333 -0.994361 1.641560 8 1 0 2.091102 0.662436 1.090021 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092252 0.000000 3 C 2.183185 1.532737 0.000000 4 H 2.414504 2.183190 1.092253 0.000000 5 H 1.747272 1.093171 2.178043 2.681037 0.000000 6 H 1.773462 1.091644 2.189996 3.073528 1.760468 7 H 2.681026 2.178040 1.093171 1.747268 3.066017 8 H 3.073529 2.190002 1.091644 1.773461 2.433964 6 7 8 6 H 0.000000 7 H 2.433954 0.000000 8 H 2.688738 1.760467 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.8951263 19.8863418 19.8346943 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1586632544 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.75D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000182 -0.001059 -0.000456 Rot= 1.000000 0.000088 0.000000 -0.000221 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8569897733 A.U. after 6 cycles NFock= 6 Conv=0.24D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000424537 -0.003180798 -0.000951851 2 6 -0.000451692 0.005039985 0.000969792 3 6 -0.000341200 -0.005040000 0.001013813 4 1 0.000348795 0.003180772 -0.000982325 5 1 -0.000003074 0.000035906 -0.000188547 6 1 -0.000011982 -0.000076583 0.000154135 7 1 0.000132246 -0.000035898 -0.000134723 8 1 -0.000097628 0.000076616 0.000119705 ------------------------------------------------------------------- Cartesian Forces: Max 0.005040000 RMS 0.001775208 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002688926 RMS 0.000794933 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 649 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01309 0.05233 0.05341 0.05449 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16035 0.16741 Eigenvalues --- 0.28283 0.34634 0.34636 0.34636 0.34636 Eigenvalues --- 0.34638 0.356151000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.84594514D-06 EMin= 1.30897114D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00291569 RMS(Int)= 0.00000680 Iteration 2 RMS(Cart)= 0.00000666 RMS(Int)= 0.00000153 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000153 Iteration 1 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06406 -0.00001 0.00000 -0.00003 -0.00003 2.06403 R2 2.89645 0.00003 0.00000 0.00030 0.00030 2.89675 R3 2.06579 0.00009 0.00000 -0.00001 -0.00001 2.06579 R4 2.06291 -0.00008 0.00000 -0.00004 -0.00004 2.06287 R5 2.06406 -0.00001 0.00000 -0.00003 -0.00003 2.06403 R6 2.06579 0.00009 0.00000 -0.00001 -0.00001 2.06579 R7 2.06291 -0.00008 0.00000 -0.00004 -0.00004 2.06287 A1 1.94503 -0.00003 0.00000 0.00009 0.00009 1.94512 A2 1.85296 0.00093 0.00000 0.00268 0.00268 1.85564 A3 1.89536 -0.00088 0.00000 -0.00273 -0.00273 1.89263 A4 1.93688 0.00057 0.00000 0.00156 0.00156 1.93844 A5 1.95526 -0.00053 0.00000 -0.00139 -0.00139 1.95387 A6 1.87396 -0.00001 0.00000 -0.00009 -0.00009 1.87388 A7 1.94504 -0.00003 0.00000 0.00009 0.00009 1.94513 A8 1.93688 0.00057 0.00000 0.00156 0.00156 1.93844 A9 1.95527 -0.00053 0.00000 -0.00139 -0.00139 1.95388 A10 1.85296 0.00093 0.00000 0.00268 0.00268 1.85564 A11 1.89536 -0.00088 0.00000 -0.00273 -0.00273 1.89263 A12 1.87396 -0.00001 0.00000 -0.00009 -0.00009 1.87387 D1 -0.62832 -0.00269 0.00000 0.00000 0.00000 -0.62832 D2 1.43282 -0.00117 0.00000 0.00443 0.00443 1.43725 D3 -2.75595 -0.00115 0.00000 0.00446 0.00446 -2.75149 D4 1.43283 -0.00117 0.00000 0.00443 0.00443 1.43726 D5 -2.78922 0.00036 0.00000 0.00886 0.00887 -2.78035 D6 -0.69480 0.00037 0.00000 0.00889 0.00889 -0.68591 D7 -2.75594 -0.00115 0.00000 0.00446 0.00446 -2.75149 D8 -0.69480 0.00037 0.00000 0.00889 0.00889 -0.68591 D9 1.39962 0.00039 0.00000 0.00891 0.00891 1.40853 Item Value Threshold Converged? Maximum Force 0.000121 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.006986 0.001800 NO RMS Displacement 0.002916 0.001200 NO Predicted change in Energy=-2.909974D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.721792 -0.323134 1.841015 2 6 0 0.005658 -0.005911 1.090570 3 6 0 1.429003 0.005914 1.659529 4 1 0 1.438714 0.323133 2.704643 5 1 0 -0.298334 0.994552 0.771700 6 1 0 -0.082104 -0.664606 0.224511 7 1 0 1.869031 -0.994551 1.638073 8 1 0 2.089584 0.664606 1.092609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092237 0.000000 3 C 2.183375 1.532894 0.000000 4 H 2.414808 2.183380 1.092238 0.000000 5 H 1.749013 1.093168 2.179298 2.684103 0.000000 6 H 1.771691 1.091623 2.189137 3.072389 1.760391 7 H 2.684092 2.179295 1.093167 1.749010 3.066692 8 H 3.072389 2.189142 1.091623 1.771690 2.431871 6 7 8 6 H 0.000000 7 H 2.431861 0.000000 8 H 2.690098 1.760390 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.9008815 19.8789901 19.8344622 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1567170954 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.74D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000184 0.000986 0.000462 Rot= 1.000000 -0.000082 0.000000 0.000206 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8569926909 A.U. after 6 cycles NFock= 6 Conv=0.32D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000373062 -0.002904240 -0.000866147 2 6 -0.000385685 0.004419580 0.000860790 3 6 -0.000313892 -0.004419582 0.000889331 4 1 0.000327021 0.002904200 -0.000884754 5 1 0.000000669 0.000000246 0.000000248 6 1 0.000000306 -0.000000881 0.000000872 7 1 -0.000000591 -0.000000241 -0.000000537 8 1 -0.000000890 0.000000916 0.000000198 ------------------------------------------------------------------- Cartesian Forces: Max 0.004419582 RMS 0.001574440 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002413876 RMS 0.000711165 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 649 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.92D-06 DEPred=-2.91D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.08D-02 DXNew= 5.0454D-01 6.2426D-02 Trust test= 1.00D+00 RLast= 2.08D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01305 0.05248 0.05340 0.05433 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16035 0.16741 Eigenvalues --- 0.28282 0.34634 0.34636 0.34636 0.34636 Eigenvalues --- 0.34638 0.356171000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.30479733D-02 Quartic linear search produced a step of 0.00155. Iteration 1 RMS(Cart)= 0.00001413 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06403 -0.00000 -0.00000 -0.00000 -0.00000 2.06403 R2 2.89675 0.00000 0.00000 0.00000 0.00000 2.89675 R3 2.06579 -0.00000 -0.00000 -0.00000 -0.00000 2.06579 R4 2.06287 -0.00000 -0.00000 0.00000 -0.00000 2.06287 R5 2.06403 -0.00000 -0.00000 -0.00000 -0.00000 2.06403 R6 2.06579 -0.00000 -0.00000 -0.00000 -0.00000 2.06579 R7 2.06287 -0.00000 -0.00000 0.00000 -0.00000 2.06287 A1 1.94512 -0.00001 0.00000 -0.00003 -0.00003 1.94509 A2 1.85564 0.00083 0.00000 0.00001 0.00001 1.85565 A3 1.89263 -0.00079 -0.00000 0.00001 0.00000 1.89263 A4 1.93844 0.00043 0.00000 0.00000 0.00000 1.93844 A5 1.95387 -0.00043 -0.00000 0.00000 -0.00000 1.95387 A6 1.87388 0.00001 -0.00000 0.00001 0.00001 1.87389 A7 1.94513 -0.00001 0.00000 -0.00003 -0.00003 1.94510 A8 1.93844 0.00043 0.00000 0.00000 0.00000 1.93844 A9 1.95388 -0.00043 -0.00000 0.00000 -0.00000 1.95388 A10 1.85564 0.00083 0.00000 0.00001 0.00001 1.85565 A11 1.89263 -0.00079 -0.00000 0.00001 0.00000 1.89263 A12 1.87387 0.00001 -0.00000 0.00001 0.00001 1.87389 D1 -0.62832 -0.00241 0.00000 0.00000 0.00000 -0.62832 D2 1.43725 -0.00110 0.00001 -0.00001 -0.00000 1.43725 D3 -2.75149 -0.00108 0.00001 0.00001 0.00002 -2.75148 D4 1.43726 -0.00110 0.00001 -0.00001 -0.00000 1.43726 D5 -2.78035 0.00022 0.00001 -0.00002 -0.00001 -2.78036 D6 -0.68591 0.00023 0.00001 -0.00000 0.00001 -0.68590 D7 -2.75149 -0.00108 0.00001 0.00001 0.00002 -2.75147 D8 -0.68591 0.00023 0.00001 -0.00000 0.00001 -0.68590 D9 1.40853 0.00024 0.00001 0.00002 0.00003 1.40856 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000046 0.001800 YES RMS Displacement 0.000014 0.001200 YES Predicted change in Energy=-7.482822D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0922 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5329 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0932 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0916 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0922 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0932 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0916 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.4472 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.3205 -DE/DX = 0.0008 ! ! A3 A(1,2,6) 108.4396 -DE/DX = -0.0008 ! ! A4 A(3,2,5) 111.0644 -DE/DX = 0.0004 ! ! A5 A(3,2,6) 111.9488 -DE/DX = -0.0004 ! ! A6 A(5,2,6) 107.3652 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.4475 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.0642 -DE/DX = 0.0004 ! ! A9 A(2,3,8) 111.9492 -DE/DX = -0.0004 ! ! A10 A(4,3,7) 106.3201 -DE/DX = 0.0008 ! ! A11 A(4,3,8) 108.4394 -DE/DX = -0.0008 ! ! A12 A(7,3,8) 107.3651 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -36.0002 -DE/DX = -0.0024 ! ! D2 D(1,2,3,7) 82.3485 -DE/DX = -0.0011 ! ! D3 D(1,2,3,8) -157.6489 -DE/DX = -0.0011 ! ! D4 D(5,2,3,4) 82.3489 -DE/DX = -0.0011 ! ! D5 D(5,2,3,7) -159.3025 -DE/DX = 0.0002 ! ! D6 D(5,2,3,8) -39.2999 -DE/DX = 0.0002 ! ! D7 D(6,2,3,4) -157.6486 -DE/DX = -0.0011 ! ! D8 D(6,2,3,7) -39.2999 -DE/DX = 0.0002 ! ! D9 D(6,2,3,8) 80.7027 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00069775 RMS(Int)= 0.00126565 Iteration 2 RMS(Cart)= 0.00000152 RMS(Int)= 0.00126565 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126565 Iteration 1 RMS(Cart)= 0.00041042 RMS(Int)= 0.00074468 Iteration 2 RMS(Cart)= 0.00024151 RMS(Int)= 0.00082995 Iteration 3 RMS(Cart)= 0.00014212 RMS(Int)= 0.00094520 Iteration 4 RMS(Cart)= 0.00008363 RMS(Int)= 0.00102824 Iteration 5 RMS(Cart)= 0.00004922 RMS(Int)= 0.00108110 Iteration 6 RMS(Cart)= 0.00002896 RMS(Int)= 0.00111338 Iteration 7 RMS(Cart)= 0.00001705 RMS(Int)= 0.00113275 Iteration 8 RMS(Cart)= 0.00001003 RMS(Int)= 0.00114427 Iteration 9 RMS(Cart)= 0.00000590 RMS(Int)= 0.00115108 Iteration 10 RMS(Cart)= 0.00000347 RMS(Int)= 0.00115511 Iteration 11 RMS(Cart)= 0.00000204 RMS(Int)= 0.00115748 Iteration 12 RMS(Cart)= 0.00000120 RMS(Int)= 0.00115888 Iteration 13 RMS(Cart)= 0.00000071 RMS(Int)= 0.00115971 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.721723 -0.320639 1.842008 2 6 0 0.005838 -0.007048 1.090145 3 6 0 1.429166 0.007051 1.659097 4 1 0 1.437981 0.320638 2.705315 5 1 0 -0.298161 0.993508 0.771576 6 1 0 -0.082560 -0.665617 0.224054 7 1 0 1.868992 -0.993507 1.637864 8 1 0 2.090229 0.665616 1.092592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092237 0.000000 3 C 2.183383 1.532895 0.000000 4 H 2.412645 2.183389 1.092239 0.000000 5 H 1.747058 1.093167 2.178176 2.684454 0.000000 6 H 1.773504 1.091623 2.190239 3.072686 1.760386 7 H 2.684443 2.178173 1.093167 1.747054 3.065165 8 H 3.072686 2.190244 1.091623 1.773503 2.432072 6 7 8 6 H 0.000000 7 H 2.432062 0.000000 8 H 2.692128 1.760385 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.9026914 19.8824680 19.8309015 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1568140382 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.74D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000180 -0.001060 -0.000450 Rot= 1.000000 0.000088 0.000000 -0.000221 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8569383183 A.U. after 6 cycles NFock= 6 Conv=0.24D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000423498 -0.003216973 -0.000948276 2 6 -0.000451370 0.005095471 0.000965864 3 6 -0.000338723 -0.005095485 0.001010741 4 1 0.000347093 0.003216942 -0.000979025 5 1 -0.000002902 0.000035139 -0.000188760 6 1 -0.000012059 -0.000076074 0.000154470 7 1 0.000132270 -0.000035130 -0.000135008 8 1 -0.000097807 0.000076110 0.000119993 ------------------------------------------------------------------- Cartesian Forces: Max 0.005095485 RMS 0.001793383 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002715292 RMS 0.000802647 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 650 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01305 0.05231 0.05340 0.05449 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16034 0.16741 Eigenvalues --- 0.28282 0.34634 0.34636 0.34636 0.34636 Eigenvalues --- 0.34638 0.356171000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.87161337D-06 EMin= 1.30492354D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00292617 RMS(Int)= 0.00000685 Iteration 2 RMS(Cart)= 0.00000670 RMS(Int)= 0.00000154 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000154 Iteration 1 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06403 -0.00001 0.00000 -0.00003 -0.00003 2.06400 R2 2.89675 0.00003 0.00000 0.00030 0.00030 2.89705 R3 2.06579 0.00009 0.00000 -0.00001 -0.00001 2.06578 R4 2.06287 -0.00008 0.00000 -0.00004 -0.00004 2.06283 R5 2.06403 -0.00001 0.00000 -0.00003 -0.00003 2.06400 R6 2.06579 0.00009 0.00000 -0.00001 -0.00001 2.06578 R7 2.06287 -0.00008 0.00000 -0.00004 -0.00004 2.06283 A1 1.94513 -0.00003 0.00000 0.00009 0.00009 1.94522 A2 1.85266 0.00094 0.00000 0.00269 0.00269 1.85535 A3 1.89547 -0.00089 0.00000 -0.00274 -0.00274 1.89273 A4 1.93688 0.00057 0.00000 0.00157 0.00156 1.93844 A5 1.95543 -0.00054 0.00000 -0.00139 -0.00139 1.95404 A6 1.87387 -0.00001 0.00000 -0.00009 -0.00009 1.87378 A7 1.94514 -0.00003 0.00000 0.00009 0.00009 1.94522 A8 1.93687 0.00057 0.00000 0.00157 0.00156 1.93844 A9 1.95544 -0.00054 0.00000 -0.00139 -0.00139 1.95405 A10 1.85265 0.00094 0.00000 0.00269 0.00269 1.85534 A11 1.89547 -0.00089 0.00000 -0.00274 -0.00274 1.89273 A12 1.87387 -0.00001 0.00000 -0.00009 -0.00009 1.87378 D1 -0.61960 -0.00272 0.00000 0.00000 0.00000 -0.61960 D2 1.44122 -0.00118 0.00000 0.00445 0.00445 1.44567 D3 -2.74755 -0.00116 0.00000 0.00447 0.00447 -2.74308 D4 1.44123 -0.00118 0.00000 0.00445 0.00445 1.44568 D5 -2.78113 0.00036 0.00000 0.00890 0.00890 -2.77223 D6 -0.68673 0.00038 0.00000 0.00892 0.00892 -0.67781 D7 -2.74755 -0.00116 0.00000 0.00447 0.00447 -2.74308 D8 -0.68673 0.00038 0.00000 0.00892 0.00892 -0.67781 D9 1.40768 0.00040 0.00000 0.00894 0.00894 1.41662 Item Value Threshold Converged? Maximum Force 0.000121 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.007011 0.001800 NO RMS Displacement 0.002926 0.001200 NO Predicted change in Energy=-2.922673D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.722446 -0.319010 1.842175 2 6 0 0.005581 -0.005985 1.090549 3 6 0 1.429074 0.005988 1.659567 4 1 0 1.438389 0.319009 2.705934 5 1 0 -0.296982 0.993682 0.767866 6 1 0 -0.083258 -0.667782 0.226993 7 1 0 1.870695 -0.993682 1.634364 8 1 0 2.088708 0.667781 1.095203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092223 0.000000 3 C 2.183576 1.533054 0.000000 4 H 2.412956 2.183582 1.092224 0.000000 5 H 1.748805 1.093163 2.179436 2.687528 0.000000 6 H 1.771727 1.091602 2.189379 3.071533 1.760308 7 H 2.687517 2.179433 1.093162 1.748802 3.065821 8 H 3.071533 2.189384 1.091602 1.771726 2.429996 6 7 8 6 H 0.000000 7 H 2.429987 0.000000 8 H 2.693502 1.760307 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.9085242 19.8750886 19.8305943 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1548412542 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.74D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000183 0.000991 0.000459 Rot= 1.000000 -0.000083 0.000000 0.000207 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8569412488 A.U. after 6 cycles NFock= 6 Conv=0.32D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000372483 -0.002938563 -0.000863122 2 6 -0.000385367 0.004472001 0.000857662 3 6 -0.000311964 -0.004472003 0.000886841 4 1 0.000325365 0.002938519 -0.000882168 5 1 0.000000679 0.000000259 0.000000256 6 1 0.000000311 -0.000000896 0.000000885 7 1 -0.000000601 -0.000000253 -0.000000550 8 1 -0.000000905 0.000000934 0.000000197 ------------------------------------------------------------------- Cartesian Forces: Max 0.004472003 RMS 0.001591689 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002439018 RMS 0.000718547 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 650 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.93D-06 DEPred=-2.92D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.09D-02 DXNew= 5.0454D-01 6.2666D-02 Trust test= 1.00D+00 RLast= 2.09D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01301 0.05246 0.05339 0.05433 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16034 0.16741 Eigenvalues --- 0.28281 0.34634 0.34636 0.34636 0.34636 Eigenvalues --- 0.34638 0.356181000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.30070081D-02 Quartic linear search produced a step of 0.00159. Iteration 1 RMS(Cart)= 0.00001438 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06400 -0.00000 -0.00000 -0.00000 -0.00000 2.06400 R2 2.89705 0.00000 0.00000 0.00000 0.00000 2.89706 R3 2.06578 -0.00000 -0.00000 -0.00000 -0.00000 2.06578 R4 2.06283 -0.00000 -0.00000 0.00000 0.00000 2.06283 R5 2.06400 -0.00000 -0.00000 -0.00000 -0.00000 2.06400 R6 2.06578 -0.00000 -0.00000 -0.00000 -0.00000 2.06578 R7 2.06283 -0.00000 -0.00000 0.00000 -0.00000 2.06283 A1 1.94522 -0.00001 0.00000 -0.00003 -0.00003 1.94519 A2 1.85535 0.00084 0.00000 0.00001 0.00001 1.85536 A3 1.89273 -0.00079 -0.00000 0.00001 0.00000 1.89273 A4 1.93844 0.00044 0.00000 0.00000 0.00000 1.93844 A5 1.95404 -0.00043 -0.00000 0.00000 -0.00000 1.95404 A6 1.87378 0.00001 -0.00000 0.00001 0.00001 1.87379 A7 1.94522 -0.00001 0.00000 -0.00003 -0.00003 1.94520 A8 1.93844 0.00044 0.00000 0.00000 0.00000 1.93844 A9 1.95405 -0.00043 -0.00000 0.00000 -0.00000 1.95405 A10 1.85534 0.00084 0.00000 0.00001 0.00001 1.85535 A11 1.89273 -0.00079 -0.00000 0.00001 0.00000 1.89273 A12 1.87378 0.00001 -0.00000 0.00001 0.00001 1.87379 D1 -0.61960 -0.00244 0.00000 0.00000 0.00000 -0.61959 D2 1.44567 -0.00111 0.00001 -0.00001 -0.00000 1.44567 D3 -2.74308 -0.00110 0.00001 0.00001 0.00002 -2.74307 D4 1.44568 -0.00111 0.00001 -0.00001 -0.00000 1.44568 D5 -2.77223 0.00022 0.00001 -0.00002 -0.00001 -2.77224 D6 -0.67781 0.00023 0.00001 -0.00000 0.00001 -0.67779 D7 -2.74308 -0.00110 0.00001 0.00001 0.00002 -2.74306 D8 -0.67781 0.00023 0.00001 -0.00000 0.00001 -0.67779 D9 1.41662 0.00025 0.00001 0.00002 0.00003 1.41665 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000047 0.001800 YES RMS Displacement 0.000014 0.001200 YES Predicted change in Energy=-7.556383D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0922 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5331 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0932 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0916 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0922 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0932 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0916 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.4528 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.3036 -DE/DX = 0.0008 ! ! A3 A(1,2,6) 108.4454 -DE/DX = -0.0008 ! ! A4 A(3,2,5) 111.0644 -DE/DX = 0.0004 ! ! A5 A(3,2,6) 111.9581 -DE/DX = -0.0004 ! ! A6 A(5,2,6) 107.3596 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.4532 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.0642 -DE/DX = 0.0004 ! ! A9 A(2,3,8) 111.9585 -DE/DX = -0.0004 ! ! A10 A(4,3,7) 106.3033 -DE/DX = 0.0008 ! ! A11 A(4,3,8) 108.4452 -DE/DX = -0.0008 ! ! A12 A(7,3,8) 107.3596 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -35.5002 -DE/DX = -0.0024 ! ! D2 D(1,2,3,7) 82.831 -DE/DX = -0.0011 ! ! D3 D(1,2,3,8) -157.167 -DE/DX = -0.0011 ! ! D4 D(5,2,3,4) 82.8314 -DE/DX = -0.0011 ! ! D5 D(5,2,3,7) -158.8374 -DE/DX = 0.0002 ! ! D6 D(5,2,3,8) -38.8354 -DE/DX = 0.0002 ! ! D7 D(6,2,3,4) -157.1667 -DE/DX = -0.0011 ! ! D8 D(6,2,3,7) -38.8355 -DE/DX = 0.0002 ! ! D9 D(6,2,3,8) 81.1664 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00069723 RMS(Int)= 0.00126561 Iteration 2 RMS(Cart)= 0.00000153 RMS(Int)= 0.00126561 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126561 Iteration 1 RMS(Cart)= 0.00041010 RMS(Int)= 0.00074462 Iteration 2 RMS(Cart)= 0.00024131 RMS(Int)= 0.00082989 Iteration 3 RMS(Cart)= 0.00014199 RMS(Int)= 0.00094512 Iteration 4 RMS(Cart)= 0.00008356 RMS(Int)= 0.00102815 Iteration 5 RMS(Cart)= 0.00004917 RMS(Int)= 0.00108100 Iteration 6 RMS(Cart)= 0.00002894 RMS(Int)= 0.00111328 Iteration 7 RMS(Cart)= 0.00001703 RMS(Int)= 0.00113263 Iteration 8 RMS(Cart)= 0.00001002 RMS(Int)= 0.00114415 Iteration 9 RMS(Cart)= 0.00000590 RMS(Int)= 0.00115096 Iteration 10 RMS(Cart)= 0.00000347 RMS(Int)= 0.00115499 Iteration 11 RMS(Cart)= 0.00000204 RMS(Int)= 0.00115736 Iteration 12 RMS(Cart)= 0.00000120 RMS(Int)= 0.00115876 Iteration 13 RMS(Cart)= 0.00000071 RMS(Int)= 0.00115958 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.722379 -0.316511 1.843154 2 6 0 0.005759 -0.007124 1.090129 3 6 0 1.429234 0.007127 1.659141 4 1 0 1.437666 0.316510 2.706597 5 1 0 -0.296812 0.992638 0.767745 6 1 0 -0.083709 -0.668794 0.226541 7 1 0 1.870655 -0.992637 1.634158 8 1 0 2.089347 0.668793 1.095187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092223 0.000000 3 C 2.183585 1.533056 0.000000 4 H 2.410818 2.183590 1.092224 0.000000 5 H 1.746849 1.093162 2.178314 2.687882 0.000000 6 H 1.773538 1.091602 2.190481 3.071821 1.760303 7 H 2.687871 2.178312 1.093162 1.746846 3.064294 8 H 3.071820 2.190486 1.091602 1.773538 2.430195 6 7 8 6 H 0.000000 7 H 2.430185 0.000000 8 H 2.695525 1.760302 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.9103458 19.8785228 19.8270796 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1549398265 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.74D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000178 -0.001061 -0.000444 Rot= 1.000000 0.000089 0.000000 -0.000222 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8568863498 A.U. after 6 cycles NFock= 6 Conv=0.24D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000422118 -0.003251397 -0.000943911 2 6 -0.000450684 0.005148306 0.000961148 3 6 -0.000335967 -0.005148318 0.001006849 4 1 0.000345091 0.003251360 -0.000974917 5 1 -0.000002725 0.000034367 -0.000188968 6 1 -0.000012134 -0.000075564 0.000154808 7 1 0.000132289 -0.000034356 -0.000135292 8 1 -0.000097988 0.000075603 0.000120282 ------------------------------------------------------------------- Cartesian Forces: Max 0.005148318 RMS 0.001810604 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002740183 RMS 0.000809927 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 651 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01301 0.05229 0.05339 0.05449 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16033 0.16741 Eigenvalues --- 0.28281 0.34634 0.34636 0.34636 0.34636 Eigenvalues --- 0.34638 0.356181000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.89774397D-06 EMin= 1.30082314D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00293684 RMS(Int)= 0.00000690 Iteration 2 RMS(Cart)= 0.00000675 RMS(Int)= 0.00000155 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000155 Iteration 1 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06400 -0.00001 0.00000 -0.00003 -0.00003 2.06397 R2 2.89706 0.00003 0.00000 0.00030 0.00030 2.89736 R3 2.06578 0.00009 0.00000 -0.00001 -0.00001 2.06577 R4 2.06283 -0.00008 0.00000 -0.00004 -0.00004 2.06279 R5 2.06401 -0.00001 0.00000 -0.00003 -0.00003 2.06398 R6 2.06578 0.00009 0.00000 -0.00001 -0.00001 2.06577 R7 2.06283 -0.00008 0.00000 -0.00004 -0.00004 2.06279 A1 1.94523 -0.00003 0.00000 0.00009 0.00009 1.94532 A2 1.85237 0.00095 0.00000 0.00270 0.00270 1.85507 A3 1.89557 -0.00090 0.00000 -0.00275 -0.00275 1.89282 A4 1.93688 0.00058 0.00000 0.00157 0.00157 1.93845 A5 1.95559 -0.00054 0.00000 -0.00139 -0.00139 1.95420 A6 1.87377 -0.00001 0.00000 -0.00009 -0.00009 1.87368 A7 1.94523 -0.00003 0.00000 0.00009 0.00009 1.94532 A8 1.93687 0.00058 0.00000 0.00157 0.00157 1.93844 A9 1.95560 -0.00054 0.00000 -0.00139 -0.00139 1.95420 A10 1.85236 0.00095 0.00000 0.00270 0.00270 1.85506 A11 1.89557 -0.00090 0.00000 -0.00275 -0.00275 1.89281 A12 1.87377 -0.00001 0.00000 -0.00009 -0.00009 1.87368 D1 -0.61087 -0.00274 0.00000 0.00000 0.00000 -0.61087 D2 1.44965 -0.00119 0.00000 0.00447 0.00447 1.45411 D3 -2.73914 -0.00117 0.00000 0.00449 0.00449 -2.73465 D4 1.44965 -0.00119 0.00000 0.00447 0.00447 1.45412 D5 -2.77302 0.00036 0.00000 0.00893 0.00893 -2.76408 D6 -0.67862 0.00038 0.00000 0.00896 0.00896 -0.66967 D7 -2.73914 -0.00117 0.00000 0.00449 0.00449 -2.73465 D8 -0.67862 0.00038 0.00000 0.00896 0.00896 -0.66967 D9 1.41577 0.00040 0.00000 0.00898 0.00898 1.42475 Item Value Threshold Converged? Maximum Force 0.000121 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.007037 0.001800 NO RMS Displacement 0.002937 0.001200 NO Predicted change in Energy=-2.935612D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.723099 -0.314874 1.843318 2 6 0 0.005502 -0.006056 1.090529 3 6 0 1.429144 0.006058 1.659608 4 1 0 1.438074 0.314873 2.707212 5 1 0 -0.295628 0.992796 0.764021 6 1 0 -0.084421 -0.670955 0.229499 7 1 0 1.872364 -0.992796 1.630644 8 1 0 2.087824 0.670954 1.097820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092208 0.000000 3 C 2.183781 1.533217 0.000000 4 H 2.411134 2.183786 1.092209 0.000000 5 H 1.748604 1.093157 2.179579 2.690966 0.000000 6 H 1.771754 1.091581 2.189620 3.070653 1.760224 7 H 2.690955 2.179577 1.093157 1.748600 3.064931 8 H 3.070653 2.189625 1.091581 1.771754 2.428136 6 7 8 6 H 0.000000 7 H 2.428126 0.000000 8 H 2.696914 1.760223 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.9162531 19.8711179 19.8266987 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1529413911 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.74D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000182 0.000996 0.000455 Rot= 1.000000 -0.000083 0.000000 0.000208 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8568892934 A.U. after 6 cycles NFock= 6 Conv=0.32D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000371566 -0.002971106 -0.000859316 2 6 -0.000384699 0.004521723 0.000853757 3 6 -0.000309755 -0.004521724 0.000883546 4 1 0.000323414 0.002971058 -0.000878782 5 1 0.000000689 0.000000272 0.000000263 6 1 0.000000316 -0.000000912 0.000000898 7 1 -0.000000611 -0.000000265 -0.000000563 8 1 -0.000000920 0.000000953 0.000000196 ------------------------------------------------------------------- Cartesian Forces: Max 0.004521724 RMS 0.001607968 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002462661 RMS 0.000725486 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 651 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.94D-06 DEPred=-2.94D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.10D-02 DXNew= 5.0454D-01 6.2910D-02 Trust test= 1.00D+00 RLast= 2.10D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01297 0.05244 0.05338 0.05433 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16033 0.16741 Eigenvalues --- 0.28281 0.34634 0.34636 0.34636 0.34636 Eigenvalues --- 0.34638 0.356201000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.29655347D-02 Quartic linear search produced a step of 0.00163. Iteration 1 RMS(Cart)= 0.00001463 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06397 -0.00000 -0.00000 -0.00000 -0.00000 2.06397 R2 2.89736 0.00000 0.00000 0.00000 0.00000 2.89736 R3 2.06577 -0.00000 -0.00000 -0.00000 -0.00000 2.06577 R4 2.06279 -0.00000 -0.00000 0.00000 0.00000 2.06279 R5 2.06398 -0.00000 -0.00000 -0.00000 -0.00000 2.06398 R6 2.06577 -0.00000 -0.00000 -0.00000 -0.00000 2.06577 R7 2.06279 -0.00000 -0.00000 0.00000 0.00000 2.06279 A1 1.94532 -0.00001 0.00000 -0.00003 -0.00003 1.94529 A2 1.85507 0.00084 0.00000 0.00001 0.00001 1.85508 A3 1.89282 -0.00080 -0.00000 0.00001 0.00000 1.89282 A4 1.93845 0.00044 0.00000 0.00000 0.00000 1.93845 A5 1.95420 -0.00044 -0.00000 0.00000 -0.00000 1.95420 A6 1.87368 0.00001 -0.00000 0.00001 0.00001 1.87370 A7 1.94532 -0.00001 0.00000 -0.00003 -0.00003 1.94530 A8 1.93844 0.00044 0.00000 0.00000 0.00000 1.93844 A9 1.95420 -0.00044 -0.00000 0.00000 -0.00000 1.95420 A10 1.85506 0.00084 0.00000 0.00001 0.00001 1.85507 A11 1.89281 -0.00080 -0.00000 0.00001 0.00000 1.89282 A12 1.87368 0.00001 -0.00000 0.00001 0.00001 1.87370 D1 -0.61087 -0.00246 0.00000 0.00000 0.00000 -0.61087 D2 1.45411 -0.00112 0.00001 -0.00001 -0.00000 1.45411 D3 -2.73465 -0.00111 0.00001 0.00001 0.00002 -2.73464 D4 1.45412 -0.00112 0.00001 -0.00001 -0.00000 1.45412 D5 -2.76408 0.00022 0.00001 -0.00002 -0.00001 -2.76409 D6 -0.66967 0.00023 0.00001 -0.00000 0.00001 -0.66965 D7 -2.73465 -0.00111 0.00001 0.00001 0.00002 -2.73463 D8 -0.66967 0.00023 0.00001 -0.00000 0.00001 -0.66965 D9 1.42475 0.00025 0.00001 0.00002 0.00003 1.42478 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000047 0.001800 YES RMS Displacement 0.000015 0.001200 YES Predicted change in Energy=-7.624965D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0922 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5332 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0932 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0916 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0922 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0932 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0916 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.4586 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.2874 -DE/DX = 0.0008 ! ! A3 A(1,2,6) 108.4504 -DE/DX = -0.0008 ! ! A4 A(3,2,5) 111.0647 -DE/DX = 0.0004 ! ! A5 A(3,2,6) 111.9673 -DE/DX = -0.0004 ! ! A6 A(5,2,6) 107.3541 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.4589 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.0645 -DE/DX = 0.0004 ! ! A9 A(2,3,8) 111.9677 -DE/DX = -0.0004 ! ! A10 A(4,3,7) 106.2871 -DE/DX = 0.0008 ! ! A11 A(4,3,8) 108.4503 -DE/DX = -0.0008 ! ! A12 A(7,3,8) 107.354 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -35.0002 -DE/DX = -0.0025 ! ! D2 D(1,2,3,7) 83.3146 -DE/DX = -0.0011 ! ! D3 D(1,2,3,8) -156.6842 -DE/DX = -0.0011 ! ! D4 D(5,2,3,4) 83.315 -DE/DX = -0.0011 ! ! D5 D(5,2,3,7) -158.3702 -DE/DX = 0.0002 ! ! D6 D(5,2,3,8) -38.369 -DE/DX = 0.0002 ! ! D7 D(6,2,3,4) -156.6839 -DE/DX = -0.0011 ! ! D8 D(6,2,3,7) -38.3691 -DE/DX = 0.0002 ! ! D9 D(6,2,3,8) 81.6322 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00069672 RMS(Int)= 0.00126558 Iteration 2 RMS(Cart)= 0.00000153 RMS(Int)= 0.00126558 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126558 Iteration 1 RMS(Cart)= 0.00040978 RMS(Int)= 0.00074456 Iteration 2 RMS(Cart)= 0.00024111 RMS(Int)= 0.00082983 Iteration 3 RMS(Cart)= 0.00014187 RMS(Int)= 0.00094505 Iteration 4 RMS(Cart)= 0.00008348 RMS(Int)= 0.00102806 Iteration 5 RMS(Cart)= 0.00004912 RMS(Int)= 0.00108090 Iteration 6 RMS(Cart)= 0.00002891 RMS(Int)= 0.00111317 Iteration 7 RMS(Cart)= 0.00001701 RMS(Int)= 0.00113252 Iteration 8 RMS(Cart)= 0.00001001 RMS(Int)= 0.00114403 Iteration 9 RMS(Cart)= 0.00000589 RMS(Int)= 0.00115084 Iteration 10 RMS(Cart)= 0.00000347 RMS(Int)= 0.00115486 Iteration 11 RMS(Cart)= 0.00000204 RMS(Int)= 0.00115723 Iteration 12 RMS(Cart)= 0.00000120 RMS(Int)= 0.00115863 Iteration 13 RMS(Cart)= 0.00000071 RMS(Int)= 0.00115945 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.723033 -0.312372 1.844283 2 6 0 0.005677 -0.007196 1.090115 3 6 0 1.429303 0.007199 1.659187 4 1 0 1.437361 0.312371 2.707866 5 1 0 -0.295458 0.991750 0.763902 6 1 0 -0.084868 -0.671968 0.229052 7 1 0 1.872324 -0.991749 1.630441 8 1 0 2.088455 0.671967 1.097804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092208 0.000000 3 C 2.183789 1.533219 0.000000 4 H 2.409021 2.183795 1.092210 0.000000 5 H 1.746647 1.093157 2.178458 2.691322 0.000000 6 H 1.773565 1.091581 2.190723 3.070931 1.760219 7 H 2.691312 2.178455 1.093157 1.746644 3.063404 8 H 3.070931 2.190727 1.091581 1.773565 2.428332 6 7 8 6 H 0.000000 7 H 2.428322 0.000000 8 H 2.698930 1.760218 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.9180851 19.8745081 19.8232305 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1530415668 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.74D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000175 -0.001063 -0.000438 Rot= 1.000000 0.000089 0.000000 -0.000222 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8568338999 A.U. after 6 cycles NFock= 6 Conv=0.24D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000420402 -0.003284031 -0.000938767 2 6 -0.000449634 0.005198431 0.000955658 3 6 -0.000332940 -0.005198441 0.001002145 4 1 0.000342796 0.003283987 -0.000970012 5 1 -0.000002546 0.000033590 -0.000189171 6 1 -0.000012208 -0.000075053 0.000155148 7 1 0.000132302 -0.000033577 -0.000135574 8 1 -0.000098173 0.000075095 0.000120573 ------------------------------------------------------------------- Cartesian Forces: Max 0.005198441 RMS 0.001826855 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002763573 RMS 0.000816767 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 652 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01297 0.05227 0.05338 0.05449 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16032 0.16741 Eigenvalues --- 0.28281 0.34634 0.34636 0.34636 0.34636 Eigenvalues --- 0.34638 0.356201000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.92433076D-06 EMin= 1.29667194D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00294772 RMS(Int)= 0.00000695 Iteration 2 RMS(Cart)= 0.00000680 RMS(Int)= 0.00000156 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000156 Iteration 1 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06397 -0.00001 0.00000 -0.00003 -0.00003 2.06395 R2 2.89736 0.00003 0.00000 0.00031 0.00031 2.89767 R3 2.06577 0.00009 0.00000 -0.00001 -0.00001 2.06576 R4 2.06279 -0.00008 0.00000 -0.00004 -0.00004 2.06275 R5 2.06398 -0.00001 0.00000 -0.00003 -0.00003 2.06395 R6 2.06577 0.00009 0.00000 -0.00001 -0.00001 2.06576 R7 2.06279 -0.00008 0.00000 -0.00004 -0.00004 2.06275 A1 1.94533 -0.00003 0.00000 0.00010 0.00009 1.94542 A2 1.85208 0.00096 0.00000 0.00271 0.00271 1.85479 A3 1.89566 -0.00091 0.00000 -0.00276 -0.00276 1.89289 A4 1.93688 0.00058 0.00000 0.00158 0.00157 1.93846 A5 1.95575 -0.00054 0.00000 -0.00140 -0.00140 1.95435 A6 1.87367 -0.00001 0.00000 -0.00009 -0.00009 1.87358 A7 1.94533 -0.00003 0.00000 0.00010 0.00009 1.94543 A8 1.93688 0.00058 0.00000 0.00158 0.00157 1.93845 A9 1.95576 -0.00054 0.00000 -0.00140 -0.00140 1.95436 A10 1.85208 0.00096 0.00000 0.00271 0.00271 1.85479 A11 1.89565 -0.00091 0.00000 -0.00276 -0.00276 1.89289 A12 1.87367 -0.00001 0.00000 -0.00009 -0.00009 1.87358 D1 -0.60214 -0.00276 0.00000 0.00000 0.00000 -0.60214 D2 1.45809 -0.00120 0.00000 0.00448 0.00449 1.46257 D3 -2.73072 -0.00118 0.00000 0.00451 0.00451 -2.72621 D4 1.45809 -0.00120 0.00000 0.00448 0.00449 1.46258 D5 -2.76486 0.00036 0.00000 0.00897 0.00897 -2.75589 D6 -0.67048 0.00038 0.00000 0.00899 0.00899 -0.66149 D7 -2.73071 -0.00118 0.00000 0.00451 0.00451 -2.72620 D8 -0.67048 0.00038 0.00000 0.00899 0.00899 -0.66149 D9 1.42390 0.00040 0.00000 0.00902 0.00901 1.43291 Item Value Threshold Converged? Maximum Force 0.000121 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.007062 0.001800 NO RMS Displacement 0.002948 0.001200 NO Predicted change in Energy=-2.948788D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.723751 -0.310726 1.844443 2 6 0 0.005421 -0.006123 1.090512 3 6 0 1.429215 0.006125 1.659651 4 1 0 1.437771 0.310725 2.708477 5 1 0 -0.294269 0.991893 0.760165 6 1 0 -0.085593 -0.674125 0.232029 7 1 0 1.874039 -0.991892 1.626914 8 1 0 2.086929 0.674124 1.100461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092193 0.000000 3 C 2.183988 1.533382 0.000000 4 H 2.409342 2.183994 1.092195 0.000000 5 H 1.748408 1.093151 2.179728 2.694415 0.000000 6 H 1.771774 1.091561 2.189861 3.069750 1.760139 7 H 2.694404 2.179725 1.093151 1.748405 3.064020 8 H 3.069749 2.189866 1.091561 1.771774 2.426290 6 7 8 6 H 0.000000 7 H 2.426281 0.000000 8 H 2.700334 1.760139 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.9240635 19.8670803 19.8227775 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1510184987 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.74D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000180 0.001001 0.000452 Rot= 1.000000 -0.000084 0.000000 0.000209 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8568368567 A.U. after 6 cycles NFock= 6 Conv=0.33D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000370315 -0.003001832 -0.000854742 2 6 -0.000383683 0.004568684 0.000849089 3 6 -0.000307271 -0.004568685 0.000879461 4 1 0.000321174 0.003001778 -0.000874609 5 1 0.000000698 0.000000285 0.000000270 6 1 0.000000322 -0.000000926 0.000000909 7 1 -0.000000620 -0.000000276 -0.000000576 8 1 -0.000000934 0.000000971 0.000000197 ------------------------------------------------------------------- Cartesian Forces: Max 0.004568685 RMS 0.001623259 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002484782 RMS 0.000731977 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 652 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.96D-06 DEPred=-2.95D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.11D-02 DXNew= 5.0454D-01 6.3159D-02 Trust test= 1.00D+00 RLast= 2.11D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01292 0.05242 0.05337 0.05433 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16032 0.16741 Eigenvalues --- 0.28280 0.34634 0.34636 0.34636 0.34636 Eigenvalues --- 0.34638 0.356211000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.29235745D-02 Quartic linear search produced a step of 0.00166. Iteration 1 RMS(Cart)= 0.00001487 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06395 -0.00000 -0.00000 -0.00000 -0.00000 2.06395 R2 2.89767 0.00000 0.00000 0.00000 0.00000 2.89767 R3 2.06576 -0.00000 -0.00000 -0.00000 -0.00000 2.06576 R4 2.06275 -0.00000 -0.00000 0.00000 0.00000 2.06275 R5 2.06395 -0.00000 -0.00000 -0.00000 -0.00000 2.06395 R6 2.06576 -0.00000 -0.00000 -0.00000 -0.00000 2.06575 R7 2.06275 -0.00000 -0.00000 0.00000 0.00000 2.06275 A1 1.94542 -0.00001 0.00000 -0.00003 -0.00003 1.94539 A2 1.85479 0.00085 0.00000 0.00001 0.00001 1.85480 A3 1.89289 -0.00081 -0.00000 0.00001 0.00000 1.89290 A4 1.93846 0.00045 0.00000 0.00000 0.00000 1.93846 A5 1.95435 -0.00044 -0.00000 0.00000 -0.00000 1.95435 A6 1.87358 0.00001 -0.00000 0.00001 0.00001 1.87360 A7 1.94543 -0.00001 0.00000 -0.00003 -0.00003 1.94540 A8 1.93845 0.00045 0.00000 0.00000 0.00000 1.93846 A9 1.95436 -0.00044 -0.00000 0.00000 -0.00000 1.95436 A10 1.85479 0.00085 0.00000 0.00001 0.00001 1.85480 A11 1.89289 -0.00081 -0.00000 0.00001 0.00000 1.89289 A12 1.87358 0.00001 -0.00000 0.00001 0.00001 1.87360 D1 -0.60214 -0.00248 0.00000 0.00000 0.00000 -0.60214 D2 1.46257 -0.00113 0.00001 -0.00001 -0.00000 1.46257 D3 -2.72621 -0.00112 0.00001 0.00001 0.00002 -2.72619 D4 1.46258 -0.00113 0.00001 -0.00001 -0.00000 1.46258 D5 -2.75589 0.00022 0.00001 -0.00002 -0.00001 -2.75590 D6 -0.66149 0.00024 0.00001 -0.00000 0.00001 -0.66147 D7 -2.72620 -0.00112 0.00001 0.00001 0.00002 -2.72619 D8 -0.66149 0.00024 0.00001 -0.00000 0.00001 -0.66148 D9 1.43291 0.00025 0.00002 0.00002 0.00003 1.43295 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000048 0.001800 YES RMS Displacement 0.000015 0.001200 YES Predicted change in Energy=-7.688529D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0922 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5334 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0932 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0916 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0922 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0932 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0916 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.4644 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.2718 -DE/DX = 0.0009 ! ! A3 A(1,2,6) 108.4548 -DE/DX = -0.0008 ! ! A4 A(3,2,5) 111.0654 -DE/DX = 0.0004 ! ! A5 A(3,2,6) 111.9762 -DE/DX = -0.0004 ! ! A6 A(5,2,6) 107.3485 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.4647 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.0652 -DE/DX = 0.0004 ! ! A9 A(2,3,8) 111.9765 -DE/DX = -0.0004 ! ! A10 A(4,3,7) 106.2714 -DE/DX = 0.0009 ! ! A11 A(4,3,8) 108.4546 -DE/DX = -0.0008 ! ! A12 A(7,3,8) 107.3484 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -34.5002 -DE/DX = -0.0025 ! ! D2 D(1,2,3,7) 83.7992 -DE/DX = -0.0011 ! ! D3 D(1,2,3,8) -156.2003 -DE/DX = -0.0011 ! ! D4 D(5,2,3,4) 83.7995 -DE/DX = -0.0011 ! ! D5 D(5,2,3,7) -157.9011 -DE/DX = 0.0002 ! ! D6 D(5,2,3,8) -37.9005 -DE/DX = 0.0002 ! ! D7 D(6,2,3,4) -156.2 -DE/DX = -0.0011 ! ! D8 D(6,2,3,7) -37.9006 -DE/DX = 0.0002 ! ! D9 D(6,2,3,8) 82.1 -DE/DX = 0.0003 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00069622 RMS(Int)= 0.00126555 Iteration 2 RMS(Cart)= 0.00000153 RMS(Int)= 0.00126555 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126555 Iteration 1 RMS(Cart)= 0.00040947 RMS(Int)= 0.00074451 Iteration 2 RMS(Cart)= 0.00024091 RMS(Int)= 0.00082977 Iteration 3 RMS(Cart)= 0.00014175 RMS(Int)= 0.00094497 Iteration 4 RMS(Cart)= 0.00008340 RMS(Int)= 0.00102798 Iteration 5 RMS(Cart)= 0.00004907 RMS(Int)= 0.00108080 Iteration 6 RMS(Cart)= 0.00002888 RMS(Int)= 0.00111306 Iteration 7 RMS(Cart)= 0.00001699 RMS(Int)= 0.00113240 Iteration 8 RMS(Cart)= 0.00001000 RMS(Int)= 0.00114391 Iteration 9 RMS(Cart)= 0.00000588 RMS(Int)= 0.00115071 Iteration 10 RMS(Cart)= 0.00000346 RMS(Int)= 0.00115473 Iteration 11 RMS(Cart)= 0.00000204 RMS(Int)= 0.00115711 Iteration 12 RMS(Cart)= 0.00000120 RMS(Int)= 0.00115850 Iteration 13 RMS(Cart)= 0.00000071 RMS(Int)= 0.00115932 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.723685 -0.308221 1.845395 2 6 0 0.005594 -0.007264 1.090104 3 6 0 1.429371 0.007267 1.659236 4 1 0 1.437067 0.308220 2.709121 5 1 0 -0.294102 0.990846 0.760049 6 1 0 -0.086035 -0.675140 0.231587 7 1 0 1.873997 -0.990845 1.626715 8 1 0 2.087554 0.675139 1.100446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092194 0.000000 3 C 2.183996 1.533383 0.000000 4 H 2.407255 2.184002 1.092195 0.000000 5 H 1.746452 1.093151 2.178606 2.694774 0.000000 6 H 1.773584 1.091561 2.190963 3.070019 1.760134 7 H 2.694763 2.178604 1.093150 1.746449 3.062493 8 H 3.070018 2.190968 1.091561 1.773584 2.426484 6 7 8 6 H 0.000000 7 H 2.426475 0.000000 8 H 2.702343 1.760134 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.9259049 19.8704264 19.8193559 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1511202260 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.74D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000173 -0.001064 -0.000432 Rot= 1.000000 0.000089 0.000000 -0.000222 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8567810011 A.U. after 6 cycles NFock= 6 Conv=0.24D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000418353 -0.003314837 -0.000932860 2 6 -0.000448223 0.005245785 0.000949409 3 6 -0.000329652 -0.005245794 0.000996644 4 1 0.000340215 0.003314784 -0.000964323 5 1 -0.000002363 0.000032808 -0.000189369 6 1 -0.000012279 -0.000074540 0.000155489 7 1 0.000132309 -0.000032793 -0.000135855 8 1 -0.000098359 0.000074586 0.000120866 ------------------------------------------------------------------- Cartesian Forces: Max 0.005245794 RMS 0.001842116 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002785439 RMS 0.000823158 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 653 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01292 0.05225 0.05337 0.05449 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16031 0.16742 Eigenvalues --- 0.28280 0.34634 0.34636 0.34636 0.34636 Eigenvalues --- 0.34638 0.356211000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.95136678D-06 EMin= 1.29247210D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00295878 RMS(Int)= 0.00000700 Iteration 2 RMS(Cart)= 0.00000685 RMS(Int)= 0.00000158 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000158 Iteration 1 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06395 -0.00001 0.00000 -0.00003 -0.00003 2.06392 R2 2.89767 0.00003 0.00000 0.00031 0.00031 2.89799 R3 2.06576 0.00009 0.00000 -0.00001 -0.00001 2.06574 R4 2.06275 -0.00008 0.00000 -0.00004 -0.00004 2.06271 R5 2.06395 -0.00001 0.00000 -0.00003 -0.00003 2.06392 R6 2.06575 0.00009 0.00000 -0.00001 -0.00001 2.06574 R7 2.06275 -0.00008 0.00000 -0.00004 -0.00004 2.06271 A1 1.94543 -0.00003 0.00000 0.00010 0.00009 1.94552 A2 1.85181 0.00097 0.00000 0.00272 0.00272 1.85453 A3 1.89573 -0.00091 0.00000 -0.00277 -0.00277 1.89296 A4 1.93689 0.00059 0.00000 0.00158 0.00158 1.93847 A5 1.95591 -0.00055 0.00000 -0.00140 -0.00140 1.95450 A6 1.87358 -0.00001 0.00000 -0.00009 -0.00009 1.87349 A7 1.94544 -0.00003 0.00000 0.00010 0.00009 1.94553 A8 1.93689 0.00059 0.00000 0.00158 0.00158 1.93847 A9 1.95591 -0.00055 0.00000 -0.00140 -0.00140 1.95451 A10 1.85180 0.00097 0.00000 0.00272 0.00272 1.85453 A11 1.89573 -0.00091 0.00000 -0.00277 -0.00277 1.89295 A12 1.87358 -0.00001 0.00000 -0.00009 -0.00009 1.87349 D1 -0.59342 -0.00279 0.00000 0.00000 0.00000 -0.59342 D2 1.46654 -0.00121 0.00000 0.00450 0.00450 1.47105 D3 -2.72227 -0.00119 0.00000 0.00453 0.00453 -2.71774 D4 1.46655 -0.00121 0.00000 0.00450 0.00450 1.47105 D5 -2.75667 0.00036 0.00000 0.00900 0.00901 -2.74767 D6 -0.66230 0.00038 0.00000 0.00903 0.00903 -0.65328 D7 -2.72227 -0.00119 0.00000 0.00453 0.00453 -2.71774 D8 -0.66230 0.00038 0.00000 0.00903 0.00903 -0.65328 D9 1.43207 0.00040 0.00000 0.00905 0.00905 1.44112 Item Value Threshold Converged? Maximum Force 0.000121 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.007088 0.001800 NO RMS Displacement 0.002959 0.001200 NO Predicted change in Energy=-2.962197D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.724400 -0.306568 1.845551 2 6 0 0.005338 -0.006185 1.090497 3 6 0 1.429286 0.006188 1.659698 4 1 0 1.437477 0.306567 2.709728 5 1 0 -0.292907 0.990973 0.756298 6 1 0 -0.086775 -0.677293 0.234582 7 1 0 1.875718 -0.990972 1.623174 8 1 0 2.086025 0.677292 1.103125 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092179 0.000000 3 C 2.184198 1.533549 0.000000 4 H 2.407582 2.184204 1.092180 0.000000 5 H 1.748219 1.093144 2.179882 2.697875 0.000000 6 H 1.771786 1.091540 2.190101 3.068822 1.760054 7 H 2.697865 2.179879 1.093144 1.748216 3.063089 8 H 3.068822 2.190105 1.091541 1.771786 2.424459 6 7 8 6 H 0.000000 7 H 2.424450 0.000000 8 H 2.703761 1.760053 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.9319510 19.8629781 19.8188325 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1490735809 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.74D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000179 0.001006 0.000449 Rot= 1.000000 -0.000084 0.000000 0.000210 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8567839715 A.U. after 6 cycles NFock= 6 Conv=0.33D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000368734 -0.003030702 -0.000849415 2 6 -0.000382324 0.004612828 0.000843674 3 6 -0.000304522 -0.004612828 0.000874597 4 1 0.000318653 0.003030642 -0.000869662 5 1 0.000000707 0.000000298 0.000000277 6 1 0.000000329 -0.000000940 0.000000920 7 1 -0.000000628 -0.000000287 -0.000000589 8 1 -0.000000949 0.000000990 0.000000198 ------------------------------------------------------------------- Cartesian Forces: Max 0.004612828 RMS 0.001637544 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002505357 RMS 0.000738011 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 653 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.97D-06 DEPred=-2.96D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.11D-02 DXNew= 5.0454D-01 6.3413D-02 Trust test= 1.00D+00 RLast= 2.11D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01288 0.05240 0.05337 0.05433 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16031 0.16742 Eigenvalues --- 0.28280 0.34634 0.34636 0.34636 0.34636 Eigenvalues --- 0.34638 0.356231000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.28811508D-02 Quartic linear search produced a step of 0.00170. Iteration 1 RMS(Cart)= 0.00001511 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06392 -0.00000 -0.00000 -0.00000 -0.00000 2.06392 R2 2.89799 0.00000 0.00000 0.00000 0.00000 2.89799 R3 2.06574 -0.00000 -0.00000 -0.00000 -0.00000 2.06574 R4 2.06271 -0.00000 -0.00000 0.00000 0.00000 2.06271 R5 2.06392 -0.00000 -0.00000 -0.00000 -0.00000 2.06392 R6 2.06574 -0.00000 -0.00000 -0.00000 -0.00000 2.06574 R7 2.06271 -0.00000 -0.00000 0.00000 0.00000 2.06271 A1 1.94552 -0.00001 0.00000 -0.00003 -0.00003 1.94550 A2 1.85453 0.00086 0.00000 0.00001 0.00001 1.85454 A3 1.89296 -0.00081 -0.00000 0.00001 0.00000 1.89296 A4 1.93847 0.00045 0.00000 0.00000 0.00000 1.93847 A5 1.95450 -0.00045 -0.00000 0.00000 -0.00000 1.95450 A6 1.87349 0.00001 -0.00000 0.00001 0.00001 1.87350 A7 1.94553 -0.00001 0.00000 -0.00003 -0.00003 1.94550 A8 1.93847 0.00045 0.00000 0.00000 0.00000 1.93847 A9 1.95451 -0.00045 -0.00000 0.00000 -0.00000 1.95451 A10 1.85453 0.00086 0.00000 0.00001 0.00001 1.85454 A11 1.89295 -0.00081 -0.00000 0.00001 0.00000 1.89296 A12 1.87349 0.00001 -0.00000 0.00001 0.00001 1.87350 D1 -0.59342 -0.00251 0.00000 0.00000 0.00000 -0.59341 D2 1.47105 -0.00114 0.00001 -0.00001 -0.00000 1.47105 D3 -2.71774 -0.00113 0.00001 0.00001 0.00002 -2.71773 D4 1.47105 -0.00114 0.00001 -0.00001 -0.00000 1.47105 D5 -2.74767 0.00022 0.00002 -0.00002 -0.00000 -2.74767 D6 -0.65328 0.00024 0.00002 -0.00000 0.00001 -0.65326 D7 -2.71774 -0.00113 0.00001 0.00001 0.00002 -2.71772 D8 -0.65328 0.00024 0.00002 -0.00000 0.00001 -0.65326 D9 1.44112 0.00025 0.00002 0.00002 0.00003 1.44115 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000049 0.001800 YES RMS Displacement 0.000015 0.001200 YES Predicted change in Energy=-7.747007D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0922 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5335 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0931 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0915 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0922 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0931 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0915 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.4703 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.2568 -DE/DX = 0.0009 ! ! A3 A(1,2,6) 108.4584 -DE/DX = -0.0008 ! ! A4 A(3,2,5) 111.0663 -DE/DX = 0.0004 ! ! A5 A(3,2,6) 111.9848 -DE/DX = -0.0004 ! ! A6 A(5,2,6) 107.3428 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.4706 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.0661 -DE/DX = 0.0004 ! ! A9 A(2,3,8) 111.9852 -DE/DX = -0.0004 ! ! A10 A(4,3,7) 106.2565 -DE/DX = 0.0009 ! ! A11 A(4,3,8) 108.4582 -DE/DX = -0.0008 ! ! A12 A(7,3,8) 107.3428 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -34.0002 -DE/DX = -0.0025 ! ! D2 D(1,2,3,7) 84.2848 -DE/DX = -0.0011 ! ! D3 D(1,2,3,8) -155.7153 -DE/DX = -0.0011 ! ! D4 D(5,2,3,4) 84.2852 -DE/DX = -0.0011 ! ! D5 D(5,2,3,7) -157.4298 -DE/DX = 0.0002 ! ! D6 D(5,2,3,8) -37.43 -DE/DX = 0.0002 ! ! D7 D(6,2,3,4) -155.715 -DE/DX = -0.0011 ! ! D8 D(6,2,3,7) -37.43 -DE/DX = 0.0002 ! ! D9 D(6,2,3,8) 82.5698 -DE/DX = 0.0003 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00069572 RMS(Int)= 0.00126552 Iteration 2 RMS(Cart)= 0.00000153 RMS(Int)= 0.00126552 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126552 Iteration 1 RMS(Cart)= 0.00040915 RMS(Int)= 0.00074445 Iteration 2 RMS(Cart)= 0.00024071 RMS(Int)= 0.00082971 Iteration 3 RMS(Cart)= 0.00014162 RMS(Int)= 0.00094490 Iteration 4 RMS(Cart)= 0.00008333 RMS(Int)= 0.00102789 Iteration 5 RMS(Cart)= 0.00004903 RMS(Int)= 0.00108070 Iteration 6 RMS(Cart)= 0.00002885 RMS(Int)= 0.00111295 Iteration 7 RMS(Cart)= 0.00001697 RMS(Int)= 0.00113228 Iteration 8 RMS(Cart)= 0.00000999 RMS(Int)= 0.00114378 Iteration 9 RMS(Cart)= 0.00000588 RMS(Int)= 0.00115059 Iteration 10 RMS(Cart)= 0.00000346 RMS(Int)= 0.00115461 Iteration 11 RMS(Cart)= 0.00000203 RMS(Int)= 0.00115698 Iteration 12 RMS(Cart)= 0.00000120 RMS(Int)= 0.00115837 Iteration 13 RMS(Cart)= 0.00000070 RMS(Int)= 0.00115919 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.724336 -0.304060 1.846489 2 6 0 0.005509 -0.007329 1.090094 3 6 0 1.429440 0.007331 1.659288 4 1 0 1.436784 0.304059 2.710362 5 1 0 -0.292741 0.989925 0.756184 6 1 0 -0.087212 -0.678309 0.234145 7 1 0 1.875676 -0.989924 1.622978 8 1 0 2.086643 0.678309 1.103110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092179 0.000000 3 C 2.184206 1.533550 0.000000 4 H 2.405520 2.184212 1.092181 0.000000 5 H 1.746263 1.093144 2.178760 2.698237 0.000000 6 H 1.773596 1.091540 2.191202 3.069082 1.760049 7 H 2.698227 2.178757 1.093143 1.746260 3.061562 8 H 3.069081 2.191207 1.091541 1.773595 2.424650 6 7 8 6 H 0.000000 7 H 2.424642 0.000000 8 H 2.705764 1.760048 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.9338007 19.8662799 19.8154578 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1491768077 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.74D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000171 -0.001065 -0.000426 Rot= 1.000000 0.000089 0.000000 -0.000222 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8567276867 A.U. after 6 cycles NFock= 6 Conv=0.24D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000415975 -0.003343776 -0.000926204 2 6 -0.000446455 0.005290312 0.000942414 3 6 -0.000326109 -0.005290318 0.000990356 4 1 0.000337353 0.003343714 -0.000957864 5 1 -0.000002177 0.000032020 -0.000189562 6 1 -0.000012349 -0.000074026 0.000155833 7 1 0.000132311 -0.000032003 -0.000136134 8 1 -0.000098549 0.000074077 0.000121162 ------------------------------------------------------------------- Cartesian Forces: Max 0.005290318 RMS 0.001856372 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002805756 RMS 0.000829094 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 654 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01288 0.05223 0.05336 0.05449 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16030 0.16742 Eigenvalues --- 0.28280 0.34634 0.34636 0.34636 0.34636 Eigenvalues --- 0.34638 0.356231000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.97884421D-06 EMin= 1.28822594D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00297003 RMS(Int)= 0.00000706 Iteration 2 RMS(Cart)= 0.00000690 RMS(Int)= 0.00000159 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000159 Iteration 1 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06392 -0.00001 0.00000 -0.00003 -0.00003 2.06389 R2 2.89799 0.00003 0.00000 0.00032 0.00032 2.89831 R3 2.06574 0.00009 0.00000 -0.00001 -0.00001 2.06573 R4 2.06271 -0.00008 0.00000 -0.00004 -0.00004 2.06267 R5 2.06392 -0.00001 0.00000 -0.00003 -0.00003 2.06389 R6 2.06574 0.00009 0.00000 -0.00001 -0.00001 2.06573 R7 2.06271 -0.00008 0.00000 -0.00004 -0.00004 2.06268 A1 1.94553 -0.00003 0.00000 0.00010 0.00010 1.94563 A2 1.85155 0.00097 0.00000 0.00274 0.00273 1.85428 A3 1.89579 -0.00092 0.00000 -0.00278 -0.00279 1.89301 A4 1.93691 0.00059 0.00000 0.00159 0.00159 1.93849 A5 1.95606 -0.00055 0.00000 -0.00141 -0.00141 1.95465 A6 1.87348 -0.00001 0.00000 -0.00009 -0.00009 1.87339 A7 1.94554 -0.00003 0.00000 0.00010 0.00010 1.94563 A8 1.93691 0.00059 0.00000 0.00159 0.00159 1.93849 A9 1.95606 -0.00055 0.00000 -0.00141 -0.00141 1.95466 A10 1.85154 0.00097 0.00000 0.00274 0.00273 1.85427 A11 1.89579 -0.00092 0.00000 -0.00278 -0.00279 1.89300 A12 1.87348 -0.00001 0.00000 -0.00009 -0.00009 1.87339 D1 -0.58469 -0.00281 0.00000 0.00000 0.00000 -0.58469 D2 1.47502 -0.00122 0.00000 0.00452 0.00452 1.47954 D3 -2.71381 -0.00120 0.00000 0.00454 0.00454 -2.70926 D4 1.47503 -0.00122 0.00000 0.00452 0.00452 1.47955 D5 -2.74845 0.00037 0.00000 0.00904 0.00904 -2.73941 D6 -0.65409 0.00039 0.00000 0.00906 0.00906 -0.64503 D7 -2.71380 -0.00120 0.00000 0.00454 0.00454 -2.70926 D8 -0.65409 0.00039 0.00000 0.00906 0.00906 -0.64503 D9 1.44027 0.00041 0.00000 0.00909 0.00909 1.44935 Item Value Threshold Converged? Maximum Force 0.000121 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.007115 0.001800 NO RMS Displacement 0.002970 0.001200 NO Predicted change in Energy=-2.975836D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.725048 -0.302397 1.846643 2 6 0 0.005253 -0.006244 1.090484 3 6 0 1.429357 0.006246 1.659747 4 1 0 1.437195 0.302396 2.710965 5 1 0 -0.291542 0.990035 0.752419 6 1 0 -0.087965 -0.680458 0.237159 7 1 0 1.877402 -0.990035 1.619423 8 1 0 2.085111 0.680458 1.105813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092164 0.000000 3 C 2.184411 1.533717 0.000000 4 H 2.405851 2.184416 1.092165 0.000000 5 H 1.748037 1.093136 2.180040 2.701347 0.000000 6 H 1.771790 1.091521 2.190339 3.067870 1.759967 7 H 2.701337 2.180038 1.093136 1.748034 3.062138 8 H 3.067870 2.190343 1.091521 1.771790 2.422643 6 7 8 6 H 0.000000 7 H 2.422635 0.000000 8 H 2.707196 1.759967 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.9399109 19.8588137 19.8148657 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1471076707 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.74D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000178 0.001011 0.000445 Rot= 1.000000 -0.000084 0.000000 0.000211 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8567306709 A.U. after 6 cycles NFock= 6 Conv=0.33D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000366828 -0.003057678 -0.000843350 2 6 -0.000380625 0.004654095 0.000837526 3 6 -0.000301515 -0.004654096 0.000868969 4 1 0.000315858 0.003057610 -0.000863955 5 1 0.000000716 0.000000310 0.000000283 6 1 0.000000337 -0.000000953 0.000000929 7 1 -0.000000636 -0.000000297 -0.000000602 8 1 -0.000000963 0.000001009 0.000000200 ------------------------------------------------------------------- Cartesian Forces: Max 0.004654096 RMS 0.001650807 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002524361 RMS 0.000743582 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 654 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.98D-06 DEPred=-2.98D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.12D-02 DXNew= 5.0454D-01 6.3670D-02 Trust test= 1.00D+00 RLast= 2.12D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01284 0.05239 0.05336 0.05433 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16030 0.16742 Eigenvalues --- 0.28279 0.34634 0.34636 0.34636 0.34636 Eigenvalues --- 0.34638 0.356241000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.28382882D-02 Quartic linear search produced a step of 0.00174. Iteration 1 RMS(Cart)= 0.00001533 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06389 -0.00000 -0.00000 -0.00000 -0.00000 2.06389 R2 2.89831 0.00000 0.00000 0.00000 0.00000 2.89831 R3 2.06573 -0.00000 -0.00000 -0.00000 -0.00000 2.06573 R4 2.06267 -0.00000 -0.00000 0.00000 0.00000 2.06268 R5 2.06389 -0.00000 -0.00000 -0.00000 -0.00000 2.06389 R6 2.06573 -0.00000 -0.00000 -0.00000 -0.00000 2.06573 R7 2.06268 -0.00000 -0.00000 0.00000 0.00000 2.06268 A1 1.94563 -0.00001 0.00000 -0.00003 -0.00003 1.94560 A2 1.85428 0.00087 0.00000 0.00001 0.00001 1.85429 A3 1.89301 -0.00082 -0.00000 0.00001 0.00000 1.89301 A4 1.93849 0.00045 0.00000 0.00000 0.00000 1.93850 A5 1.95465 -0.00045 -0.00000 0.00000 -0.00000 1.95465 A6 1.87339 0.00001 -0.00000 0.00001 0.00001 1.87340 A7 1.94563 -0.00001 0.00000 -0.00003 -0.00003 1.94561 A8 1.93849 0.00045 0.00000 0.00000 0.00000 1.93849 A9 1.95466 -0.00045 -0.00000 0.00000 -0.00000 1.95466 A10 1.85427 0.00087 0.00000 0.00001 0.00001 1.85429 A11 1.89300 -0.00082 -0.00000 0.00001 0.00000 1.89301 A12 1.87339 0.00001 -0.00000 0.00001 0.00001 1.87340 D1 -0.58469 -0.00252 0.00000 0.00000 0.00000 -0.58469 D2 1.47954 -0.00115 0.00001 -0.00001 -0.00000 1.47954 D3 -2.70926 -0.00113 0.00001 0.00001 0.00002 -2.70924 D4 1.47955 -0.00115 0.00001 -0.00001 -0.00000 1.47955 D5 -2.73941 0.00022 0.00002 -0.00002 -0.00000 -2.73941 D6 -0.64503 0.00024 0.00002 -0.00000 0.00002 -0.64501 D7 -2.70926 -0.00113 0.00001 0.00001 0.00002 -2.70924 D8 -0.64503 0.00024 0.00002 -0.00000 0.00002 -0.64501 D9 1.44935 0.00026 0.00002 0.00002 0.00004 1.44939 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000050 0.001800 YES RMS Displacement 0.000015 0.001200 YES Predicted change in Energy=-7.800333D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0922 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5337 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0931 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0915 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0922 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0931 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0915 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.4763 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.2425 -DE/DX = 0.0009 ! ! A3 A(1,2,6) 108.4613 -DE/DX = -0.0008 ! ! A4 A(3,2,5) 111.0675 -DE/DX = 0.0005 ! ! A5 A(3,2,6) 111.9932 -DE/DX = -0.0004 ! ! A6 A(5,2,6) 107.3371 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.4766 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.0673 -DE/DX = 0.0005 ! ! A9 A(2,3,8) 111.9936 -DE/DX = -0.0004 ! ! A10 A(4,3,7) 106.2421 -DE/DX = 0.0009 ! ! A11 A(4,3,8) 108.4611 -DE/DX = -0.0008 ! ! A12 A(7,3,8) 107.3371 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -33.5002 -DE/DX = -0.0025 ! ! D2 D(1,2,3,7) 84.7715 -DE/DX = -0.0011 ! ! D3 D(1,2,3,8) -155.2293 -DE/DX = -0.0011 ! ! D4 D(5,2,3,4) 84.7718 -DE/DX = -0.0011 ! ! D5 D(5,2,3,7) -156.9565 -DE/DX = 0.0002 ! ! D6 D(5,2,3,8) -36.9573 -DE/DX = 0.0002 ! ! D7 D(6,2,3,4) -155.229 -DE/DX = -0.0011 ! ! D8 D(6,2,3,7) -36.9573 -DE/DX = 0.0002 ! ! D9 D(6,2,3,8) 83.0418 -DE/DX = 0.0003 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00069523 RMS(Int)= 0.00126549 Iteration 2 RMS(Cart)= 0.00000153 RMS(Int)= 0.00126549 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126549 Iteration 1 RMS(Cart)= 0.00040884 RMS(Int)= 0.00074439 Iteration 2 RMS(Cart)= 0.00024052 RMS(Int)= 0.00082965 Iteration 3 RMS(Cart)= 0.00014150 RMS(Int)= 0.00094482 Iteration 4 RMS(Cart)= 0.00008325 RMS(Int)= 0.00102780 Iteration 5 RMS(Cart)= 0.00004898 RMS(Int)= 0.00108060 Iteration 6 RMS(Cart)= 0.00002882 RMS(Int)= 0.00111283 Iteration 7 RMS(Cart)= 0.00001695 RMS(Int)= 0.00113217 Iteration 8 RMS(Cart)= 0.00000998 RMS(Int)= 0.00114366 Iteration 9 RMS(Cart)= 0.00000587 RMS(Int)= 0.00115046 Iteration 10 RMS(Cart)= 0.00000345 RMS(Int)= 0.00115448 Iteration 11 RMS(Cart)= 0.00000203 RMS(Int)= 0.00115685 Iteration 12 RMS(Cart)= 0.00000120 RMS(Int)= 0.00115824 Iteration 13 RMS(Cart)= 0.00000070 RMS(Int)= 0.00115906 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.724985 -0.299886 1.847566 2 6 0 0.005422 -0.007389 1.090087 3 6 0 1.429508 0.007391 1.659343 4 1 0 1.436512 0.299885 2.711590 5 1 0 -0.291377 0.988986 0.752309 6 1 0 -0.088399 -0.681476 0.236728 7 1 0 1.877359 -0.988985 1.619230 8 1 0 2.085721 0.681476 1.105799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092164 0.000000 3 C 2.184419 1.533719 0.000000 4 H 2.403815 2.184424 1.092166 0.000000 5 H 1.746080 1.093136 2.178918 2.701711 0.000000 6 H 1.773599 1.091521 2.191440 3.068121 1.759962 7 H 2.701701 2.178916 1.093136 1.746077 3.060611 8 H 3.068120 2.191445 1.091521 1.773598 2.422832 6 7 8 6 H 0.000000 7 H 2.422824 0.000000 8 H 2.709192 1.759962 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.9417678 19.8620711 19.8115382 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1472123434 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.74D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000168 -0.001066 -0.000420 Rot= 1.000000 0.000089 0.000000 -0.000223 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8566739903 A.U. after 6 cycles NFock= 6 Conv=0.23D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000413272 -0.003370811 -0.000918814 2 6 -0.000444333 0.005331952 0.000934691 3 6 -0.000322321 -0.005331957 0.000983297 4 1 0.000334220 0.003370739 -0.000950650 5 1 -0.000001989 0.000031226 -0.000189750 6 1 -0.000012417 -0.000073510 0.000156178 7 1 0.000132308 -0.000031207 -0.000136412 8 1 -0.000098741 0.000073567 0.000121459 ------------------------------------------------------------------- Cartesian Forces: Max 0.005331957 RMS 0.001869603 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002824501 RMS 0.000834568 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 655 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01284 0.05221 0.05335 0.05449 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16029 0.16742 Eigenvalues --- 0.28279 0.34634 0.34636 0.34636 0.34636 Eigenvalues --- 0.34638 0.356241000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.00675399D-06 EMin= 1.28393593D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00298148 RMS(Int)= 0.00000711 Iteration 2 RMS(Cart)= 0.00000696 RMS(Int)= 0.00000160 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000160 Iteration 1 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06389 -0.00001 0.00000 -0.00003 -0.00003 2.06386 R2 2.89831 0.00003 0.00000 0.00032 0.00032 2.89863 R3 2.06573 0.00009 0.00000 -0.00002 -0.00002 2.06571 R4 2.06268 -0.00008 0.00000 -0.00004 -0.00004 2.06264 R5 2.06389 -0.00001 0.00000 -0.00003 -0.00003 2.06387 R6 2.06573 0.00009 0.00000 -0.00002 -0.00002 2.06571 R7 2.06268 -0.00008 0.00000 -0.00004 -0.00004 2.06264 A1 1.94564 -0.00003 0.00000 0.00010 0.00010 1.94573 A2 1.85130 0.00098 0.00000 0.00275 0.00274 1.85404 A3 1.89584 -0.00092 0.00000 -0.00280 -0.00280 1.89304 A4 1.93693 0.00059 0.00000 0.00159 0.00159 1.93852 A5 1.95620 -0.00056 0.00000 -0.00141 -0.00141 1.95479 A6 1.87338 -0.00001 0.00000 -0.00009 -0.00009 1.87329 A7 1.94564 -0.00003 0.00000 0.00010 0.00010 1.94574 A8 1.93693 0.00059 0.00000 0.00159 0.00159 1.93852 A9 1.95621 -0.00056 0.00000 -0.00141 -0.00141 1.95480 A10 1.85129 0.00098 0.00000 0.00275 0.00274 1.85404 A11 1.89584 -0.00092 0.00000 -0.00280 -0.00280 1.89304 A12 1.87338 -0.00001 0.00000 -0.00009 -0.00009 1.87329 D1 -0.57596 -0.00282 0.00000 0.00000 0.00000 -0.57596 D2 1.48351 -0.00123 0.00000 0.00454 0.00454 1.48805 D3 -2.70532 -0.00121 0.00000 0.00456 0.00456 -2.70076 D4 1.48352 -0.00123 0.00000 0.00454 0.00454 1.48806 D5 -2.74019 0.00037 0.00000 0.00908 0.00908 -2.73111 D6 -0.64584 0.00039 0.00000 0.00910 0.00910 -0.63674 D7 -2.70532 -0.00121 0.00000 0.00456 0.00456 -2.70076 D8 -0.64584 0.00039 0.00000 0.00910 0.00910 -0.63674 D9 1.44850 0.00041 0.00000 0.00913 0.00912 1.45763 Item Value Threshold Converged? Maximum Force 0.000121 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.007141 0.001800 NO RMS Displacement 0.002981 0.001200 NO Predicted change in Energy=-2.989700D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.725694 -0.298215 1.847717 2 6 0 0.005166 -0.006298 1.090473 3 6 0 1.429427 0.006301 1.659798 4 1 0 1.436922 0.298214 2.712188 5 1 0 -0.290172 0.989081 0.748530 6 1 0 -0.089166 -0.683621 0.239761 7 1 0 1.879091 -0.989080 1.615661 8 1 0 2.084186 0.683620 1.108525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092149 0.000000 3 C 2.184626 1.533888 0.000000 4 H 2.404152 2.184631 1.092151 0.000000 5 H 1.747862 1.093128 2.180204 2.704829 0.000000 6 H 1.771786 1.091501 2.190576 3.066894 1.759880 7 H 2.704819 2.180201 1.093127 1.747859 3.061166 8 H 3.066893 2.190580 1.091501 1.771786 2.420843 6 7 8 6 H 0.000000 7 H 2.420835 0.000000 8 H 2.710638 1.759880 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.9479387 19.8545897 19.8108791 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1451218293 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.74D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000176 0.001016 0.000442 Rot= 1.000000 -0.000085 0.000000 0.000212 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8566769885 A.U. after 6 cycles NFock= 6 Conv=0.33D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000364600 -0.003082724 -0.000836564 2 6 -0.000378590 0.004692430 0.000830662 3 6 -0.000298257 -0.004692432 0.000862592 4 1 0.000312797 0.003082647 -0.000857502 5 1 0.000000724 0.000000323 0.000000289 6 1 0.000000345 -0.000000966 0.000000937 7 1 -0.000000642 -0.000000307 -0.000000616 8 1 -0.000000976 0.000001028 0.000000203 ------------------------------------------------------------------- Cartesian Forces: Max 0.004692432 RMS 0.001663029 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002541772 RMS 0.000748683 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 655 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.00D-06 DEPred=-2.99D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.13D-02 DXNew= 5.0454D-01 6.3931D-02 Trust test= 1.00D+00 RLast= 2.13D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01280 0.05237 0.05335 0.05433 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16029 0.16742 Eigenvalues --- 0.28279 0.34634 0.34636 0.34636 0.34636 Eigenvalues --- 0.34638 0.356261000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.27950122D-02 Quartic linear search produced a step of 0.00178. Iteration 1 RMS(Cart)= 0.00001556 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06386 -0.00000 -0.00000 -0.00000 -0.00000 2.06386 R2 2.89863 0.00000 0.00000 0.00000 0.00000 2.89863 R3 2.06571 -0.00000 -0.00000 -0.00000 -0.00000 2.06571 R4 2.06264 -0.00000 -0.00000 0.00000 0.00000 2.06264 R5 2.06387 -0.00000 -0.00000 -0.00000 -0.00000 2.06387 R6 2.06571 -0.00000 -0.00000 -0.00000 -0.00000 2.06571 R7 2.06264 -0.00000 -0.00000 0.00000 0.00000 2.06264 A1 1.94573 -0.00001 0.00000 -0.00003 -0.00003 1.94571 A2 1.85404 0.00087 0.00000 0.00001 0.00001 1.85405 A3 1.89304 -0.00083 -0.00000 0.00001 0.00000 1.89305 A4 1.93852 0.00046 0.00000 0.00000 0.00000 1.93852 A5 1.95479 -0.00045 -0.00000 0.00000 -0.00000 1.95479 A6 1.87329 0.00001 -0.00000 0.00001 0.00001 1.87330 A7 1.94574 -0.00001 0.00000 -0.00003 -0.00003 1.94571 A8 1.93852 0.00046 0.00000 0.00000 0.00000 1.93852 A9 1.95480 -0.00045 -0.00000 0.00000 -0.00000 1.95480 A10 1.85404 0.00087 0.00000 0.00001 0.00001 1.85405 A11 1.89304 -0.00083 -0.00000 0.00001 0.00000 1.89304 A12 1.87329 0.00001 -0.00000 0.00001 0.00001 1.87330 D1 -0.57596 -0.00254 0.00000 0.00000 0.00000 -0.57596 D2 1.48805 -0.00116 0.00001 -0.00001 -0.00000 1.48805 D3 -2.70076 -0.00114 0.00001 0.00001 0.00002 -2.70074 D4 1.48806 -0.00116 0.00001 -0.00001 -0.00000 1.48806 D5 -2.73111 0.00023 0.00002 -0.00002 -0.00000 -2.73111 D6 -0.63674 0.00024 0.00002 -0.00000 0.00002 -0.63672 D7 -2.70076 -0.00114 0.00001 0.00001 0.00002 -2.70074 D8 -0.63674 0.00024 0.00002 -0.00000 0.00002 -0.63672 D9 1.45763 0.00026 0.00002 0.00002 0.00004 1.45767 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000050 0.001800 YES RMS Displacement 0.000016 0.001200 YES Predicted change in Energy=-7.848444D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0921 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5339 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0931 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0915 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0922 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0931 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0915 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.4823 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.2288 -DE/DX = 0.0009 ! ! A3 A(1,2,6) 108.4634 -DE/DX = -0.0008 ! ! A4 A(3,2,5) 111.0691 -DE/DX = 0.0005 ! ! A5 A(3,2,6) 112.0014 -DE/DX = -0.0005 ! ! A6 A(5,2,6) 107.3314 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.4827 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.0689 -DE/DX = 0.0005 ! ! A9 A(2,3,8) 112.0017 -DE/DX = -0.0005 ! ! A10 A(4,3,7) 106.2284 -DE/DX = 0.0009 ! ! A11 A(4,3,8) 108.4633 -DE/DX = -0.0008 ! ! A12 A(7,3,8) 107.3315 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -33.0002 -DE/DX = -0.0025 ! ! D2 D(1,2,3,7) 85.2593 -DE/DX = -0.0012 ! ! D3 D(1,2,3,8) -154.7422 -DE/DX = -0.0011 ! ! D4 D(5,2,3,4) 85.2596 -DE/DX = -0.0012 ! ! D5 D(5,2,3,7) -156.481 -DE/DX = 0.0002 ! ! D6 D(5,2,3,8) -36.4824 -DE/DX = 0.0002 ! ! D7 D(6,2,3,4) -154.742 -DE/DX = -0.0011 ! ! D8 D(6,2,3,7) -36.4825 -DE/DX = 0.0002 ! ! D9 D(6,2,3,8) 83.516 -DE/DX = 0.0003 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00069474 RMS(Int)= 0.00126545 Iteration 2 RMS(Cart)= 0.00000153 RMS(Int)= 0.00126545 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126545 Iteration 1 RMS(Cart)= 0.00040854 RMS(Int)= 0.00074434 Iteration 2 RMS(Cart)= 0.00024033 RMS(Int)= 0.00082958 Iteration 3 RMS(Cart)= 0.00014138 RMS(Int)= 0.00094475 Iteration 4 RMS(Cart)= 0.00008318 RMS(Int)= 0.00102770 Iteration 5 RMS(Cart)= 0.00004893 RMS(Int)= 0.00108050 Iteration 6 RMS(Cart)= 0.00002879 RMS(Int)= 0.00111272 Iteration 7 RMS(Cart)= 0.00001694 RMS(Int)= 0.00113205 Iteration 8 RMS(Cart)= 0.00000996 RMS(Int)= 0.00114354 Iteration 9 RMS(Cart)= 0.00000586 RMS(Int)= 0.00115034 Iteration 10 RMS(Cart)= 0.00000345 RMS(Int)= 0.00115435 Iteration 11 RMS(Cart)= 0.00000203 RMS(Int)= 0.00115672 Iteration 12 RMS(Cart)= 0.00000119 RMS(Int)= 0.00115811 Iteration 13 RMS(Cart)= 0.00000070 RMS(Int)= 0.00115893 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.725631 -0.295701 1.848627 2 6 0 0.005333 -0.007445 1.090081 3 6 0 1.429576 0.007447 1.659400 4 1 0 1.436249 0.295701 2.712804 5 1 0 -0.290009 0.988030 0.748422 6 1 0 -0.089594 -0.684640 0.239335 7 1 0 1.879047 -0.988030 1.615471 8 1 0 2.084791 0.684640 1.108512 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092150 0.000000 3 C 2.184634 1.533889 0.000000 4 H 2.402142 2.184639 1.092151 0.000000 5 H 1.745905 1.093127 2.179082 2.705196 0.000000 6 H 1.773594 1.091501 2.191677 3.067135 1.759876 7 H 2.705185 2.179079 1.093127 1.745902 3.059639 8 H 3.067134 2.191681 1.091501 1.773593 2.421029 6 7 8 6 H 0.000000 7 H 2.421021 0.000000 8 H 2.712627 1.759875 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.9498017 19.8578025 19.8075990 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1452278995 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.74D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000166 -0.001068 -0.000414 Rot= 1.000000 0.000089 0.000000 -0.000223 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8566199459 A.U. after 6 cycles NFock= 6 Conv=0.23D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000410250 -0.003395906 -0.000910707 2 6 -0.000441860 0.005370651 0.000926255 3 6 -0.000318295 -0.005370654 0.000975481 4 1 0.000330822 0.003395822 -0.000942694 5 1 -0.000001797 0.000030428 -0.000189932 6 1 -0.000012483 -0.000072992 0.000156525 7 1 0.000132299 -0.000030405 -0.000136688 8 1 -0.000098936 0.000073055 0.000121759 ------------------------------------------------------------------- Cartesian Forces: Max 0.005370654 RMS 0.001881793 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002841651 RMS 0.000839574 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 656 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01280 0.05220 0.05334 0.05449 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16028 0.16742 Eigenvalues --- 0.28279 0.34634 0.34636 0.34636 0.34636 Eigenvalues --- 0.34638 0.356261000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.03508546D-06 EMin= 1.27960463D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00299310 RMS(Int)= 0.00000717 Iteration 2 RMS(Cart)= 0.00000701 RMS(Int)= 0.00000161 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000161 Iteration 1 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06386 -0.00001 0.00000 -0.00003 -0.00003 2.06384 R2 2.89863 0.00003 0.00000 0.00032 0.00032 2.89895 R3 2.06571 0.00009 0.00000 -0.00002 -0.00002 2.06569 R4 2.06264 -0.00008 0.00000 -0.00004 -0.00004 2.06260 R5 2.06387 -0.00001 0.00000 -0.00003 -0.00003 2.06384 R6 2.06571 0.00009 0.00000 -0.00002 -0.00002 2.06569 R7 2.06264 -0.00008 0.00000 -0.00004 -0.00004 2.06260 A1 1.94574 -0.00003 0.00000 0.00010 0.00010 1.94584 A2 1.85106 0.00099 0.00000 0.00276 0.00275 1.85381 A3 1.89588 -0.00093 0.00000 -0.00281 -0.00281 1.89307 A4 1.93696 0.00060 0.00000 0.00160 0.00160 1.93855 A5 1.95635 -0.00056 0.00000 -0.00141 -0.00142 1.95493 A6 1.87328 -0.00001 0.00000 -0.00009 -0.00009 1.87319 A7 1.94575 -0.00003 0.00000 0.00010 0.00010 1.94585 A8 1.93695 0.00060 0.00000 0.00160 0.00160 1.93855 A9 1.95635 -0.00056 0.00000 -0.00142 -0.00142 1.95494 A10 1.85105 0.00099 0.00000 0.00276 0.00275 1.85381 A11 1.89588 -0.00093 0.00000 -0.00281 -0.00281 1.89307 A12 1.87328 -0.00001 0.00000 -0.00009 -0.00009 1.87319 D1 -0.56724 -0.00284 0.00000 0.00000 0.00000 -0.56724 D2 1.49203 -0.00124 0.00000 0.00456 0.00456 1.49659 D3 -2.69682 -0.00122 0.00000 0.00458 0.00458 -2.69224 D4 1.49203 -0.00124 0.00000 0.00456 0.00456 1.49659 D5 -2.73189 0.00037 0.00000 0.00911 0.00912 -2.72277 D6 -0.63755 0.00039 0.00000 0.00914 0.00914 -0.62841 D7 -2.69682 -0.00122 0.00000 0.00458 0.00458 -2.69224 D8 -0.63755 0.00039 0.00000 0.00914 0.00914 -0.62841 D9 1.45678 0.00041 0.00000 0.00916 0.00916 1.46594 Item Value Threshold Converged? Maximum Force 0.000121 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.007168 0.001800 NO RMS Displacement 0.002993 0.001200 NO Predicted change in Energy=-3.003784D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.726337 -0.294022 1.848773 2 6 0 0.005077 -0.006348 1.090463 3 6 0 1.429498 0.006351 1.659853 4 1 0 1.436660 0.294021 2.713397 5 1 0 -0.288798 0.988108 0.744629 6 1 0 -0.090375 -0.686781 0.242387 7 1 0 1.880785 -0.988108 1.611888 8 1 0 2.083252 0.686780 1.111261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092134 0.000000 3 C 2.184843 1.534060 0.000000 4 H 2.402483 2.184849 1.092136 0.000000 5 H 1.747694 1.093118 2.180372 2.708322 0.000000 6 H 1.771774 1.091482 2.190811 3.065893 1.759793 7 H 2.708312 2.180370 1.093118 1.747691 3.060172 8 H 3.065892 2.190815 1.091482 1.771774 2.419058 6 7 8 6 H 0.000000 7 H 2.419050 0.000000 8 H 2.714087 1.759793 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.9560296 19.8503086 19.8068746 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1431171450 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.74D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000175 0.001022 0.000438 Rot= 1.000000 -0.000085 0.000000 0.000213 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8566229584 A.U. after 6 cycles NFock= 6 Conv=0.33D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000362056 -0.003105804 -0.000829072 2 6 -0.000376222 0.004727778 0.000823099 3 6 -0.000294759 -0.004727780 0.000855479 4 1 0.000309477 0.003105717 -0.000850321 5 1 0.000000732 0.000000336 0.000000294 6 1 0.000000354 -0.000000977 0.000000944 7 1 -0.000000648 -0.000000317 -0.000000629 8 1 -0.000000990 0.000001047 0.000000207 ------------------------------------------------------------------- Cartesian Forces: Max 0.004727780 RMS 0.001674195 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002557568 RMS 0.000753307 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 656 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.01D-06 DEPred=-3.00D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.14D-02 DXNew= 5.0454D-01 6.4197D-02 Trust test= 1.00D+00 RLast= 2.14D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01275 0.05235 0.05334 0.05432 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16028 0.16742 Eigenvalues --- 0.28279 0.34634 0.34636 0.34636 0.34636 Eigenvalues --- 0.34638 0.356271000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.27513491D-02 Quartic linear search produced a step of 0.00182. Iteration 1 RMS(Cart)= 0.00001578 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06384 -0.00000 -0.00000 -0.00000 -0.00000 2.06383 R2 2.89895 0.00000 0.00000 0.00000 0.00000 2.89896 R3 2.06569 -0.00000 -0.00000 -0.00000 -0.00000 2.06569 R4 2.06260 -0.00000 -0.00000 0.00000 0.00000 2.06260 R5 2.06384 -0.00000 -0.00000 -0.00000 -0.00000 2.06384 R6 2.06569 -0.00000 -0.00000 -0.00000 -0.00000 2.06569 R7 2.06260 -0.00000 -0.00000 0.00000 0.00000 2.06260 A1 1.94584 -0.00001 0.00000 -0.00003 -0.00003 1.94581 A2 1.85381 0.00088 0.00001 0.00001 0.00001 1.85383 A3 1.89307 -0.00083 -0.00001 0.00001 0.00000 1.89307 A4 1.93855 0.00046 0.00000 0.00000 0.00000 1.93856 A5 1.95493 -0.00046 -0.00000 0.00000 -0.00000 1.95493 A6 1.87319 0.00001 -0.00000 0.00002 0.00001 1.87320 A7 1.94585 -0.00001 0.00000 -0.00003 -0.00003 1.94582 A8 1.93855 0.00046 0.00000 0.00000 0.00000 1.93855 A9 1.95494 -0.00046 -0.00000 0.00000 -0.00000 1.95493 A10 1.85381 0.00088 0.00001 0.00001 0.00001 1.85382 A11 1.89307 -0.00083 -0.00001 0.00001 0.00000 1.89307 A12 1.87319 0.00001 -0.00000 0.00002 0.00001 1.87320 D1 -0.56724 -0.00256 0.00000 0.00000 0.00000 -0.56723 D2 1.49659 -0.00116 0.00001 -0.00001 -0.00000 1.49659 D3 -2.69224 -0.00115 0.00001 0.00001 0.00002 -2.69222 D4 1.49659 -0.00116 0.00001 -0.00001 -0.00000 1.49659 D5 -2.72277 0.00023 0.00002 -0.00002 -0.00000 -2.72278 D6 -0.62841 0.00024 0.00002 -0.00000 0.00002 -0.62840 D7 -2.69224 -0.00115 0.00001 0.00001 0.00002 -2.69222 D8 -0.62841 0.00024 0.00002 -0.00000 0.00002 -0.62840 D9 1.46594 0.00026 0.00002 0.00002 0.00004 1.46598 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000051 0.001800 YES RMS Displacement 0.000016 0.001200 YES Predicted change in Energy=-7.891276D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0921 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5341 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0931 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0915 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0921 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0931 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0915 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.4884 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.2157 -DE/DX = 0.0009 ! ! A3 A(1,2,6) 108.4648 -DE/DX = -0.0008 ! ! A4 A(3,2,5) 111.0709 -DE/DX = 0.0005 ! ! A5 A(3,2,6) 112.0093 -DE/DX = -0.0005 ! ! A6 A(5,2,6) 107.3257 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.4888 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.0707 -DE/DX = 0.0005 ! ! A9 A(2,3,8) 112.0095 -DE/DX = -0.0005 ! ! A10 A(4,3,7) 106.2154 -DE/DX = 0.0009 ! ! A11 A(4,3,8) 108.4647 -DE/DX = -0.0008 ! ! A12 A(7,3,8) 107.3257 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -32.5002 -DE/DX = -0.0026 ! ! D2 D(1,2,3,7) 85.7481 -DE/DX = -0.0012 ! ! D3 D(1,2,3,8) -154.254 -DE/DX = -0.0011 ! ! D4 D(5,2,3,4) 85.7484 -DE/DX = -0.0012 ! ! D5 D(5,2,3,7) -156.0033 -DE/DX = 0.0002 ! ! D6 D(5,2,3,8) -36.0054 -DE/DX = 0.0002 ! ! D7 D(6,2,3,4) -154.2538 -DE/DX = -0.0011 ! ! D8 D(6,2,3,7) -36.0055 -DE/DX = 0.0002 ! ! D9 D(6,2,3,8) 83.9924 -DE/DX = 0.0003 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00069425 RMS(Int)= 0.00126542 Iteration 2 RMS(Cart)= 0.00000153 RMS(Int)= 0.00126542 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126542 Iteration 1 RMS(Cart)= 0.00040823 RMS(Int)= 0.00074428 Iteration 2 RMS(Cart)= 0.00024014 RMS(Int)= 0.00082952 Iteration 3 RMS(Cart)= 0.00014126 RMS(Int)= 0.00094467 Iteration 4 RMS(Cart)= 0.00008310 RMS(Int)= 0.00102761 Iteration 5 RMS(Cart)= 0.00004889 RMS(Int)= 0.00108039 Iteration 6 RMS(Cart)= 0.00002876 RMS(Int)= 0.00111261 Iteration 7 RMS(Cart)= 0.00001692 RMS(Int)= 0.00113193 Iteration 8 RMS(Cart)= 0.00000995 RMS(Int)= 0.00114341 Iteration 9 RMS(Cart)= 0.00000586 RMS(Int)= 0.00115021 Iteration 10 RMS(Cart)= 0.00000344 RMS(Int)= 0.00115422 Iteration 11 RMS(Cart)= 0.00000203 RMS(Int)= 0.00115659 Iteration 12 RMS(Cart)= 0.00000119 RMS(Int)= 0.00115798 Iteration 13 RMS(Cart)= 0.00000070 RMS(Int)= 0.00115880 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.726276 -0.291505 1.849670 2 6 0 0.005242 -0.007496 1.090078 3 6 0 1.429644 0.007498 1.659460 4 1 0 1.435997 0.291504 2.714004 5 1 0 -0.288636 0.987057 0.744524 6 1 0 -0.090800 -0.687802 0.241967 7 1 0 1.880740 -0.987056 1.611701 8 1 0 2.083849 0.687802 1.111249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092135 0.000000 3 C 2.184851 1.534061 0.000000 4 H 2.400499 2.184856 1.092136 0.000000 5 H 1.745736 1.093118 2.179250 2.708691 0.000000 6 H 1.773581 1.091482 2.191913 3.066124 1.759788 7 H 2.708680 2.179248 1.093118 1.745733 3.058645 8 H 3.066123 2.191916 1.091482 1.773581 2.419242 6 7 8 6 H 0.000000 7 H 2.419234 0.000000 8 H 2.716070 1.759788 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.9578974 19.8534766 19.8036422 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1432245529 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.74D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000163 -0.001069 -0.000408 Rot= 1.000000 0.000089 0.000000 -0.000223 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8565655882 A.U. after 6 cycles NFock= 6 Conv=0.23D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000406914 -0.003419024 -0.000901898 2 6 -0.000439041 0.005406353 0.000917123 3 6 -0.000314041 -0.005406354 0.000966922 4 1 0.000327167 0.003418928 -0.000934013 5 1 -0.000001602 0.000029624 -0.000190109 6 1 -0.000012547 -0.000072471 0.000156875 7 1 0.000132284 -0.000029599 -0.000136962 8 1 -0.000099134 0.000072543 0.000122062 ------------------------------------------------------------------- Cartesian Forces: Max 0.005406354 RMS 0.001892927 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002857183 RMS 0.000844104 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 657 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01275 0.05218 0.05333 0.05448 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16028 0.16742 Eigenvalues --- 0.28279 0.34634 0.34636 0.34636 0.34636 Eigenvalues --- 0.34638 0.356271000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.06382857D-06 EMin= 1.27523467D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00300490 RMS(Int)= 0.00000722 Iteration 2 RMS(Cart)= 0.00000706 RMS(Int)= 0.00000163 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000163 Iteration 1 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06384 -0.00001 0.00000 -0.00003 -0.00003 2.06381 R2 2.89896 0.00003 0.00000 0.00033 0.00033 2.89928 R3 2.06569 0.00009 0.00000 -0.00002 -0.00002 2.06568 R4 2.06260 -0.00008 0.00000 -0.00004 -0.00004 2.06257 R5 2.06384 -0.00001 0.00000 -0.00003 -0.00003 2.06381 R6 2.06569 0.00009 0.00000 -0.00002 -0.00002 2.06568 R7 2.06260 -0.00008 0.00000 -0.00004 -0.00004 2.06257 A1 1.94585 -0.00003 0.00000 0.00010 0.00010 1.94595 A2 1.85083 0.00099 0.00000 0.00277 0.00277 1.85360 A3 1.89590 -0.00093 0.00000 -0.00282 -0.00282 1.89308 A4 1.93699 0.00060 0.00000 0.00160 0.00160 1.93859 A5 1.95648 -0.00056 0.00000 -0.00142 -0.00142 1.95506 A6 1.87318 -0.00001 0.00000 -0.00009 -0.00009 1.87309 A7 1.94585 -0.00003 0.00000 0.00010 0.00010 1.94595 A8 1.93699 0.00060 0.00000 0.00160 0.00160 1.93859 A9 1.95649 -0.00056 0.00000 -0.00142 -0.00142 1.95507 A10 1.85083 0.00099 0.00000 0.00277 0.00277 1.85359 A11 1.89590 -0.00093 0.00000 -0.00282 -0.00282 1.89308 A12 1.87318 -0.00001 0.00000 -0.00009 -0.00009 1.87309 D1 -0.55851 -0.00286 0.00000 0.00000 0.00000 -0.55851 D2 1.50056 -0.00124 0.00000 0.00458 0.00458 1.50514 D3 -2.68830 -0.00122 0.00000 0.00460 0.00460 -2.68370 D4 1.50057 -0.00124 0.00000 0.00458 0.00458 1.50514 D5 -2.72355 0.00037 0.00000 0.00915 0.00915 -2.71440 D6 -0.62923 0.00039 0.00000 0.00918 0.00918 -0.62005 D7 -2.68830 -0.00122 0.00000 0.00460 0.00460 -2.68370 D8 -0.62923 0.00039 0.00000 0.00918 0.00918 -0.62005 D9 1.46509 0.00041 0.00000 0.00920 0.00920 1.47430 Item Value Threshold Converged? Maximum Force 0.000121 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.007195 0.001800 NO RMS Displacement 0.003005 0.001200 NO Predicted change in Energy=-3.018083D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.726978 -0.289817 1.849813 2 6 0 0.004987 -0.006394 1.090456 3 6 0 1.429568 0.006397 1.659910 4 1 0 1.436407 0.289816 2.714592 5 1 0 -0.287420 0.987118 0.740716 6 1 0 -0.091594 -0.689938 0.245038 7 1 0 1.882483 -0.987117 1.608104 8 1 0 2.082308 0.689938 1.114022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092120 0.000000 3 C 2.185063 1.534234 0.000000 4 H 2.400844 2.185068 1.092121 0.000000 5 H 1.747533 1.093108 2.180546 2.711825 0.000000 6 H 1.771754 1.091463 2.191045 3.064866 1.759704 7 H 2.711815 2.180543 1.093108 1.747530 3.059158 8 H 3.064865 2.191049 1.091463 1.771754 2.417288 6 7 8 6 H 0.000000 7 H 2.417281 0.000000 8 H 2.717543 1.759705 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.9641786 19.8459730 19.8028543 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1410947369 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.74D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000173 0.001027 0.000435 Rot= 1.000000 -0.000086 0.000000 0.000214 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8565686150 A.U. after 6 cycles NFock= 6 Conv=0.33D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000359201 -0.003126882 -0.000820893 2 6 -0.000373528 0.004760085 0.000814854 3 6 -0.000291028 -0.004760088 0.000847648 4 1 0.000305908 0.003126785 -0.000842426 5 1 0.000000740 0.000000348 0.000000298 6 1 0.000000363 -0.000000987 0.000000950 7 1 -0.000000653 -0.000000327 -0.000000644 8 1 -0.000001002 0.000001066 0.000000212 ------------------------------------------------------------------- Cartesian Forces: Max 0.004760088 RMS 0.001684289 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002571726 RMS 0.000757449 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 657 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.03D-06 DEPred=-3.02D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.15D-02 DXNew= 5.0454D-01 6.4466D-02 Trust test= 1.00D+00 RLast= 2.15D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01271 0.05234 0.05333 0.05432 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16027 0.16742 Eigenvalues --- 0.28278 0.34634 0.34636 0.34636 0.34636 Eigenvalues --- 0.34638 0.356281000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.27073262D-02 Quartic linear search produced a step of 0.00186. Iteration 1 RMS(Cart)= 0.00001599 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06381 -0.00000 -0.00000 -0.00000 -0.00000 2.06381 R2 2.89928 0.00000 0.00000 0.00000 0.00000 2.89928 R3 2.06568 -0.00000 -0.00000 -0.00000 -0.00000 2.06568 R4 2.06257 -0.00000 -0.00000 0.00000 0.00000 2.06257 R5 2.06381 -0.00000 -0.00000 -0.00000 -0.00000 2.06381 R6 2.06568 0.00000 -0.00000 -0.00000 -0.00000 2.06567 R7 2.06257 -0.00000 -0.00000 0.00000 0.00000 2.06257 A1 1.94595 -0.00001 0.00000 -0.00003 -0.00003 1.94592 A2 1.85360 0.00088 0.00001 0.00001 0.00001 1.85361 A3 1.89308 -0.00083 -0.00001 0.00001 0.00000 1.89308 A4 1.93859 0.00046 0.00000 0.00000 0.00000 1.93859 A5 1.95506 -0.00046 -0.00000 0.00000 -0.00000 1.95506 A6 1.87309 0.00001 -0.00000 0.00002 0.00002 1.87310 A7 1.94595 -0.00001 0.00000 -0.00003 -0.00003 1.94592 A8 1.93859 0.00046 0.00000 0.00000 0.00000 1.93859 A9 1.95507 -0.00046 -0.00000 0.00000 -0.00000 1.95507 A10 1.85359 0.00088 0.00001 0.00001 0.00001 1.85360 A11 1.89308 -0.00083 -0.00001 0.00001 0.00000 1.89308 A12 1.87309 0.00001 -0.00000 0.00002 0.00002 1.87310 D1 -0.55851 -0.00257 0.00000 0.00000 0.00000 -0.55851 D2 1.50514 -0.00117 0.00001 -0.00001 -0.00000 1.50514 D3 -2.68370 -0.00116 0.00001 0.00001 0.00002 -2.68368 D4 1.50514 -0.00117 0.00001 -0.00001 -0.00000 1.50514 D5 -2.71440 0.00023 0.00002 -0.00002 -0.00000 -2.71440 D6 -0.62005 0.00025 0.00002 -0.00000 0.00002 -0.62003 D7 -2.68370 -0.00116 0.00001 0.00001 0.00002 -2.68368 D8 -0.62005 0.00025 0.00002 -0.00000 0.00002 -0.62003 D9 1.47430 0.00026 0.00002 0.00002 0.00004 1.47433 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000051 0.001800 YES RMS Displacement 0.000016 0.001200 YES Predicted change in Energy=-7.928792D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0921 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5342 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0931 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0915 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0921 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0931 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0915 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.4946 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.2034 -DE/DX = 0.0009 ! ! A3 A(1,2,6) 108.4655 -DE/DX = -0.0008 ! ! A4 A(3,2,5) 111.0731 -DE/DX = 0.0005 ! ! A5 A(3,2,6) 112.0169 -DE/DX = -0.0005 ! ! A6 A(5,2,6) 107.32 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.4949 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.0729 -DE/DX = 0.0005 ! ! A9 A(2,3,8) 112.0171 -DE/DX = -0.0005 ! ! A10 A(4,3,7) 106.2031 -DE/DX = 0.0009 ! ! A11 A(4,3,8) 108.4653 -DE/DX = -0.0008 ! ! A12 A(7,3,8) 107.32 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -32.0002 -DE/DX = -0.0026 ! ! D2 D(1,2,3,7) 86.238 -DE/DX = -0.0012 ! ! D3 D(1,2,3,8) -153.7647 -DE/DX = -0.0012 ! ! D4 D(5,2,3,4) 86.2384 -DE/DX = -0.0012 ! ! D5 D(5,2,3,7) -155.5234 -DE/DX = 0.0002 ! ! D6 D(5,2,3,8) -35.5262 -DE/DX = 0.0002 ! ! D7 D(6,2,3,4) -153.7645 -DE/DX = -0.0012 ! ! D8 D(6,2,3,7) -35.5263 -DE/DX = 0.0002 ! ! D9 D(6,2,3,8) 84.4709 -DE/DX = 0.0003 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00069378 RMS(Int)= 0.00126539 Iteration 2 RMS(Cart)= 0.00000153 RMS(Int)= 0.00126539 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126539 Iteration 1 RMS(Cart)= 0.00040793 RMS(Int)= 0.00074422 Iteration 2 RMS(Cart)= 0.00023995 RMS(Int)= 0.00082946 Iteration 3 RMS(Cart)= 0.00014114 RMS(Int)= 0.00094460 Iteration 4 RMS(Cart)= 0.00008303 RMS(Int)= 0.00102752 Iteration 5 RMS(Cart)= 0.00004884 RMS(Int)= 0.00108029 Iteration 6 RMS(Cart)= 0.00002873 RMS(Int)= 0.00111249 Iteration 7 RMS(Cart)= 0.00001690 RMS(Int)= 0.00113181 Iteration 8 RMS(Cart)= 0.00000994 RMS(Int)= 0.00114329 Iteration 9 RMS(Cart)= 0.00000585 RMS(Int)= 0.00115008 Iteration 10 RMS(Cart)= 0.00000344 RMS(Int)= 0.00115409 Iteration 11 RMS(Cart)= 0.00000202 RMS(Int)= 0.00115645 Iteration 12 RMS(Cart)= 0.00000119 RMS(Int)= 0.00115785 Iteration 13 RMS(Cart)= 0.00000070 RMS(Int)= 0.00115867 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.726917 -0.287297 1.850696 2 6 0 0.005150 -0.007543 1.090076 3 6 0 1.429712 0.007546 1.659523 4 1 0 1.435755 0.287296 2.715190 5 1 0 -0.287260 0.986065 0.740614 6 1 0 -0.092014 -0.690960 0.244623 7 1 0 1.882438 -0.986065 1.607919 8 1 0 2.082898 0.690960 1.114010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092120 0.000000 3 C 2.185070 1.534235 0.000000 4 H 2.398887 2.185075 1.092122 0.000000 5 H 1.745575 1.093108 2.179424 2.712196 0.000000 6 H 1.773560 1.091463 2.192146 3.065088 1.759700 7 H 2.712186 2.179421 1.093108 1.745572 3.057630 8 H 3.065087 2.192150 1.091463 1.773560 2.417470 6 7 8 6 H 0.000000 7 H 2.417462 0.000000 8 H 2.719519 1.759700 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.9660501 19.8490960 19.7996699 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1412034272 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.74D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000161 -0.001070 -0.000402 Rot= 1.000000 0.000089 0.000000 -0.000223 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8565109521 A.U. after 6 cycles NFock= 6 Conv=0.23D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000403269 -0.003440132 -0.000892407 2 6 -0.000435880 0.005439005 0.000907313 3 6 -0.000309568 -0.005439004 0.000957638 4 1 0.000323264 0.003440022 -0.000924623 5 1 -0.000001405 0.000028816 -0.000190279 6 1 -0.000012610 -0.000071948 0.000157226 7 1 0.000132263 -0.000028787 -0.000137234 8 1 -0.000099334 0.000072028 0.000122366 ------------------------------------------------------------------- Cartesian Forces: Max 0.005439005 RMS 0.001902987 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002871077 RMS 0.000848152 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 658 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01271 0.05216 0.05332 0.05448 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16027 0.16743 Eigenvalues --- 0.28278 0.34634 0.34636 0.34636 0.34636 Eigenvalues --- 0.34638 0.356291000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.09297056D-06 EMin= 1.27082876D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00301687 RMS(Int)= 0.00000728 Iteration 2 RMS(Cart)= 0.00000712 RMS(Int)= 0.00000164 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000164 Iteration 1 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06381 -0.00001 0.00000 -0.00003 -0.00003 2.06378 R2 2.89928 0.00003 0.00000 0.00033 0.00033 2.89961 R3 2.06568 0.00009 0.00000 -0.00002 -0.00002 2.06566 R4 2.06257 -0.00008 0.00000 -0.00004 -0.00004 2.06253 R5 2.06381 -0.00001 0.00000 -0.00003 -0.00003 2.06378 R6 2.06567 0.00009 0.00000 -0.00002 -0.00002 2.06566 R7 2.06257 -0.00008 0.00000 -0.00004 -0.00004 2.06253 A1 1.94596 -0.00003 0.00000 0.00010 0.00010 1.94606 A2 1.85062 0.00100 0.00000 0.00278 0.00278 1.85340 A3 1.89591 -0.00094 0.00000 -0.00283 -0.00283 1.89308 A4 1.93703 0.00060 0.00000 0.00161 0.00161 1.93864 A5 1.95662 -0.00056 0.00000 -0.00142 -0.00142 1.95519 A6 1.87308 -0.00001 0.00000 -0.00009 -0.00009 1.87299 A7 1.94596 -0.00003 0.00000 0.00010 0.00010 1.94606 A8 1.93702 0.00060 0.00000 0.00161 0.00161 1.93863 A9 1.95662 -0.00056 0.00000 -0.00142 -0.00143 1.95520 A10 1.85061 0.00100 0.00000 0.00278 0.00278 1.85339 A11 1.89591 -0.00094 0.00000 -0.00283 -0.00283 1.89308 A12 1.87308 -0.00001 0.00000 -0.00009 -0.00009 1.87299 D1 -0.54978 -0.00287 0.00000 0.00000 0.00000 -0.54978 D2 1.50911 -0.00125 0.00000 0.00460 0.00460 1.51371 D3 -2.67976 -0.00123 0.00000 0.00462 0.00462 -2.67514 D4 1.50912 -0.00125 0.00000 0.00460 0.00460 1.51371 D5 -2.71517 0.00037 0.00000 0.00919 0.00919 -2.70598 D6 -0.62086 0.00039 0.00000 0.00922 0.00922 -0.61165 D7 -2.67976 -0.00123 0.00000 0.00462 0.00462 -2.67514 D8 -0.62086 0.00039 0.00000 0.00922 0.00922 -0.61165 D9 1.47345 0.00041 0.00000 0.00924 0.00924 1.48269 Item Value Threshold Converged? Maximum Force 0.000121 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.007222 0.001800 NO RMS Displacement 0.003017 0.001200 NO Predicted change in Energy=-3.032591D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.727617 -0.285600 1.850836 2 6 0 0.004895 -0.006436 1.090451 3 6 0 1.429639 0.006438 1.659969 4 1 0 1.436164 0.285599 2.715773 5 1 0 -0.286037 0.986110 0.736792 6 1 0 -0.092823 -0.693092 0.247714 7 1 0 1.884187 -0.986109 1.604308 8 1 0 2.081353 0.693092 1.116808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092105 0.000000 3 C 2.185284 1.534409 0.000000 4 H 2.399236 2.185289 1.092106 0.000000 5 H 1.747379 1.093098 2.180724 2.715338 0.000000 6 H 1.771726 1.091444 2.191277 3.063814 1.759616 7 H 2.715328 2.180721 1.093098 1.747376 3.058121 8 H 3.063813 2.191281 1.091444 1.771725 2.415535 6 7 8 6 H 0.000000 7 H 2.415528 0.000000 8 H 2.721006 1.759616 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.9723808 19.8415857 19.7988203 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1390557490 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.74D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000172 0.001032 0.000431 Rot= 1.000000 -0.000086 0.000000 0.000216 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8565139936 A.U. after 6 cycles NFock= 6 Conv=0.33D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000356042 -0.003145926 -0.000812044 2 6 -0.000370512 0.004789299 0.000805947 3 6 -0.000287074 -0.004789302 0.000839115 4 1 0.000302096 0.003145816 -0.000833835 5 1 0.000000747 0.000000362 0.000000303 6 1 0.000000372 -0.000000996 0.000000955 7 1 -0.000000657 -0.000000336 -0.000000658 8 1 -0.000001014 0.000001084 0.000000217 ------------------------------------------------------------------- Cartesian Forces: Max 0.004789302 RMS 0.001693294 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002584226 RMS 0.000761103 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 658 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.04D-06 DEPred=-3.03D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.16D-02 DXNew= 5.0454D-01 6.4740D-02 Trust test= 1.00D+00 RLast= 2.16D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01266 0.05232 0.05332 0.05431 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16027 0.16742 Eigenvalues --- 0.28278 0.34634 0.34636 0.34636 0.34636 Eigenvalues --- 0.34638 0.356301000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.26629716D-02 Quartic linear search produced a step of 0.00190. Iteration 1 RMS(Cart)= 0.00001619 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06378 -0.00000 -0.00000 -0.00000 -0.00000 2.06378 R2 2.89961 0.00000 0.00000 0.00000 0.00000 2.89961 R3 2.06566 0.00000 -0.00000 -0.00000 -0.00000 2.06565 R4 2.06253 -0.00000 -0.00000 0.00000 0.00000 2.06253 R5 2.06378 -0.00000 -0.00000 -0.00000 -0.00000 2.06378 R6 2.06566 0.00000 -0.00000 -0.00000 -0.00000 2.06565 R7 2.06253 -0.00000 -0.00000 0.00000 0.00000 2.06253 A1 1.94606 -0.00001 0.00000 -0.00003 -0.00003 1.94603 A2 1.85340 0.00089 0.00001 0.00001 0.00001 1.85341 A3 1.89308 -0.00084 -0.00001 0.00001 0.00000 1.89308 A4 1.93864 0.00046 0.00000 0.00000 0.00000 1.93864 A5 1.95519 -0.00046 -0.00000 0.00000 -0.00000 1.95519 A6 1.87299 0.00001 -0.00000 0.00002 0.00002 1.87300 A7 1.94606 -0.00001 0.00000 -0.00003 -0.00003 1.94603 A8 1.93863 0.00046 0.00000 0.00000 0.00000 1.93863 A9 1.95520 -0.00046 -0.00000 0.00000 -0.00000 1.95520 A10 1.85339 0.00089 0.00001 0.00001 0.00001 1.85340 A11 1.89308 -0.00084 -0.00001 0.00001 0.00000 1.89308 A12 1.87299 0.00001 -0.00000 0.00002 0.00002 1.87300 D1 -0.54978 -0.00258 0.00000 0.00000 0.00000 -0.54978 D2 1.51371 -0.00118 0.00001 -0.00001 -0.00000 1.51371 D3 -2.67514 -0.00116 0.00001 0.00001 0.00002 -2.67512 D4 1.51371 -0.00118 0.00001 -0.00001 -0.00000 1.51371 D5 -2.70598 0.00023 0.00002 -0.00002 -0.00000 -2.70598 D6 -0.61165 0.00025 0.00002 -0.00000 0.00002 -0.61163 D7 -2.67514 -0.00116 0.00001 0.00001 0.00002 -2.67512 D8 -0.61165 0.00025 0.00002 -0.00000 0.00002 -0.61163 D9 1.48269 0.00026 0.00002 0.00002 0.00004 1.48273 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000052 0.001800 YES RMS Displacement 0.000016 0.001200 YES Predicted change in Energy=-7.960927D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0921 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5344 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0931 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0914 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0921 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0931 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0914 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.5008 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.1918 -DE/DX = 0.0009 ! ! A3 A(1,2,6) 108.4653 -DE/DX = -0.0008 ! ! A4 A(3,2,5) 111.0756 -DE/DX = 0.0005 ! ! A5 A(3,2,6) 112.0242 -DE/DX = -0.0005 ! ! A6 A(5,2,6) 107.3142 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.5012 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.0754 -DE/DX = 0.0005 ! ! A9 A(2,3,8) 112.0245 -DE/DX = -0.0005 ! ! A10 A(4,3,7) 106.1914 -DE/DX = 0.0009 ! ! A11 A(4,3,8) 108.4652 -DE/DX = -0.0008 ! ! A12 A(7,3,8) 107.3143 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -31.5002 -DE/DX = -0.0026 ! ! D2 D(1,2,3,7) 86.7291 -DE/DX = -0.0012 ! ! D3 D(1,2,3,8) -153.2743 -DE/DX = -0.0012 ! ! D4 D(5,2,3,4) 86.7294 -DE/DX = -0.0012 ! ! D5 D(5,2,3,7) -155.0413 -DE/DX = 0.0002 ! ! D6 D(5,2,3,8) -35.0447 -DE/DX = 0.0002 ! ! D7 D(6,2,3,4) -153.2741 -DE/DX = -0.0012 ! ! D8 D(6,2,3,7) -35.0448 -DE/DX = 0.0002 ! ! D9 D(6,2,3,8) 84.9518 -DE/DX = 0.0003 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00069331 RMS(Int)= 0.00126535 Iteration 2 RMS(Cart)= 0.00000154 RMS(Int)= 0.00126535 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126535 Iteration 1 RMS(Cart)= 0.00040764 RMS(Int)= 0.00074416 Iteration 2 RMS(Cart)= 0.00023976 RMS(Int)= 0.00082940 Iteration 3 RMS(Cart)= 0.00014103 RMS(Int)= 0.00094452 Iteration 4 RMS(Cart)= 0.00008295 RMS(Int)= 0.00102743 Iteration 5 RMS(Cart)= 0.00004880 RMS(Int)= 0.00108018 Iteration 6 RMS(Cart)= 0.00002870 RMS(Int)= 0.00111238 Iteration 7 RMS(Cart)= 0.00001688 RMS(Int)= 0.00113169 Iteration 8 RMS(Cart)= 0.00000993 RMS(Int)= 0.00114316 Iteration 9 RMS(Cart)= 0.00000584 RMS(Int)= 0.00114995 Iteration 10 RMS(Cart)= 0.00000344 RMS(Int)= 0.00115396 Iteration 11 RMS(Cart)= 0.00000202 RMS(Int)= 0.00115632 Iteration 12 RMS(Cart)= 0.00000119 RMS(Int)= 0.00115771 Iteration 13 RMS(Cart)= 0.00000070 RMS(Int)= 0.00115853 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.727557 -0.283078 1.851705 2 6 0 0.005056 -0.007586 1.090077 3 6 0 1.429780 0.007589 1.659588 4 1 0 1.435522 0.283077 2.716362 5 1 0 -0.285878 0.985056 0.736693 6 1 0 -0.093239 -0.694116 0.247304 7 1 0 1.884140 -0.985056 1.604126 8 1 0 2.081937 0.694116 1.116797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092105 0.000000 3 C 2.185292 1.534410 0.000000 4 H 2.397305 2.185297 1.092107 0.000000 5 H 1.745422 1.093098 2.179602 2.715710 0.000000 6 H 1.773531 1.091444 2.192378 3.064027 1.759611 7 H 2.715701 2.179599 1.093097 1.745419 3.056593 8 H 3.064026 2.192381 1.091444 1.773531 2.415714 6 7 8 6 H 0.000000 7 H 2.415707 0.000000 8 H 2.722975 1.759612 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.9742549 19.8446636 19.7956841 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1391656611 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.74D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000159 -0.001071 -0.000396 Rot= 1.000000 0.000089 0.000000 -0.000224 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8564560730 A.U. after 6 cycles NFock= 6 Conv=0.23D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000399321 -0.003459196 -0.000882250 2 6 -0.000432382 0.005468554 0.000896843 3 6 -0.000304884 -0.005468553 0.000947643 4 1 0.000319122 0.003459071 -0.000914542 5 1 -0.000001205 0.000028003 -0.000190444 6 1 -0.000012670 -0.000071422 0.000157580 7 1 0.000132236 -0.000027970 -0.000137504 8 1 -0.000099537 0.000071512 0.000122673 ------------------------------------------------------------------- Cartesian Forces: Max 0.005468554 RMS 0.001911959 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002883311 RMS 0.000851714 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 659 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01266 0.05215 0.05332 0.05447 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16026 0.16743 Eigenvalues --- 0.28278 0.34634 0.34636 0.34636 0.34636 Eigenvalues --- 0.34638 0.356301000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.12249886D-06 EMin= 1.26638973D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00302901 RMS(Int)= 0.00000734 Iteration 2 RMS(Cart)= 0.00000718 RMS(Int)= 0.00000165 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000165 Iteration 1 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06378 -0.00001 0.00000 -0.00003 -0.00003 2.06375 R2 2.89961 0.00003 0.00000 0.00033 0.00033 2.89995 R3 2.06565 0.00009 0.00000 -0.00002 -0.00002 2.06563 R4 2.06253 -0.00008 0.00000 -0.00003 -0.00003 2.06250 R5 2.06378 -0.00001 0.00000 -0.00003 -0.00003 2.06375 R6 2.06565 0.00009 0.00000 -0.00002 -0.00002 2.06563 R7 2.06253 -0.00008 0.00000 -0.00003 -0.00003 2.06250 A1 1.94607 -0.00003 0.00000 0.00010 0.00010 1.94617 A2 1.85042 0.00100 0.00000 0.00279 0.00279 1.85320 A3 1.89591 -0.00094 0.00000 -0.00284 -0.00285 1.89306 A4 1.93707 0.00060 0.00000 0.00161 0.00161 1.93868 A5 1.95674 -0.00057 0.00000 -0.00143 -0.00143 1.95531 A6 1.87298 -0.00001 0.00000 -0.00009 -0.00009 1.87289 A7 1.94607 -0.00003 0.00000 0.00010 0.00010 1.94617 A8 1.93707 0.00060 0.00000 0.00161 0.00161 1.93868 A9 1.95675 -0.00057 0.00000 -0.00143 -0.00143 1.95532 A10 1.85041 0.00100 0.00000 0.00279 0.00279 1.85320 A11 1.89591 -0.00094 0.00000 -0.00284 -0.00285 1.89306 A12 1.87298 -0.00001 0.00000 -0.00009 -0.00009 1.87289 D1 -0.54106 -0.00288 0.00000 0.00000 0.00000 -0.54106 D2 1.51768 -0.00125 0.00000 0.00462 0.00462 1.52230 D3 -2.67120 -0.00123 0.00000 0.00464 0.00464 -2.66656 D4 1.51769 -0.00125 0.00000 0.00462 0.00462 1.52230 D5 -2.70676 0.00037 0.00000 0.00923 0.00923 -2.69753 D6 -0.61246 0.00039 0.00000 0.00926 0.00926 -0.60320 D7 -2.67120 -0.00123 0.00000 0.00464 0.00464 -2.66656 D8 -0.61246 0.00039 0.00000 0.00926 0.00926 -0.60320 D9 1.48184 0.00042 0.00000 0.00928 0.00928 1.49112 Item Value Threshold Converged? Maximum Force 0.000121 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.007250 0.001800 NO RMS Displacement 0.003029 0.001200 NO Predicted change in Energy=-3.047302D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.728252 -0.281372 1.851842 2 6 0 0.004802 -0.006473 1.090447 3 6 0 1.429709 0.006475 1.660031 4 1 0 1.435931 0.281371 2.716940 5 1 0 -0.284650 0.985084 0.732856 6 1 0 -0.094062 -0.696244 0.250416 7 1 0 1.885895 -0.985083 1.600500 8 1 0 2.080388 0.696244 1.119618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092090 0.000000 3 C 2.185508 1.534585 0.000000 4 H 2.397658 2.185512 1.092091 0.000000 5 H 1.747232 1.093086 2.180907 2.718860 0.000000 6 H 1.771689 1.091426 2.191508 3.062736 1.759527 7 H 2.718851 2.180904 1.093086 1.747230 3.057062 8 H 3.062735 2.191510 1.091426 1.771689 2.413797 6 7 8 6 H 0.000000 7 H 2.413791 0.000000 8 H 2.724475 1.759527 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.9806311 19.8371495 19.7947747 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1370013563 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.74D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000170 0.001038 0.000427 Rot= 1.000000 -0.000087 0.000000 0.000217 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8564591293 A.U. after 6 cycles NFock= 6 Conv=0.33D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000352584 -0.003162902 -0.000802544 2 6 -0.000367178 0.004815368 0.000796396 3 6 -0.000282905 -0.004815373 0.000829898 4 1 0.000298051 0.003162778 -0.000824565 5 1 0.000000754 0.000000375 0.000000307 6 1 0.000000381 -0.000001004 0.000000958 7 1 -0.000000661 -0.000000345 -0.000000673 8 1 -0.000001026 0.000001102 0.000000223 ------------------------------------------------------------------- Cartesian Forces: Max 0.004815373 RMS 0.001701197 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002595047 RMS 0.000764261 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 659 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.06D-06 DEPred=-3.05D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.17D-02 DXNew= 5.0454D-01 6.5017D-02 Trust test= 1.00D+00 RLast= 2.17D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01262 0.05231 0.05331 0.05431 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16026 0.16743 Eigenvalues --- 0.28278 0.34634 0.34636 0.34636 0.34636 Eigenvalues --- 0.34638 0.356311000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.26183133D-02 Quartic linear search produced a step of 0.00194. Iteration 1 RMS(Cart)= 0.00001639 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06375 -0.00000 -0.00000 -0.00000 -0.00000 2.06375 R2 2.89995 0.00000 0.00000 0.00000 0.00000 2.89995 R3 2.06563 0.00000 -0.00000 -0.00000 -0.00000 2.06563 R4 2.06250 -0.00000 -0.00000 0.00000 0.00000 2.06250 R5 2.06375 -0.00000 -0.00000 -0.00000 -0.00000 2.06375 R6 2.06563 0.00000 -0.00000 -0.00000 -0.00000 2.06563 R7 2.06250 -0.00000 -0.00000 0.00000 0.00000 2.06250 A1 1.94617 -0.00001 0.00000 -0.00003 -0.00003 1.94614 A2 1.85320 0.00089 0.00001 0.00001 0.00001 1.85322 A3 1.89306 -0.00084 -0.00001 0.00001 0.00000 1.89306 A4 1.93868 0.00047 0.00000 -0.00000 0.00000 1.93869 A5 1.95531 -0.00046 -0.00000 0.00000 -0.00000 1.95531 A6 1.87289 0.00001 -0.00000 0.00002 0.00002 1.87290 A7 1.94617 -0.00001 0.00000 -0.00003 -0.00003 1.94614 A8 1.93868 0.00047 0.00000 -0.00000 0.00000 1.93868 A9 1.95532 -0.00046 -0.00000 0.00000 -0.00000 1.95532 A10 1.85320 0.00089 0.00001 0.00001 0.00001 1.85321 A11 1.89306 -0.00084 -0.00001 0.00001 0.00000 1.89306 A12 1.87289 0.00001 -0.00000 0.00002 0.00002 1.87290 D1 -0.54106 -0.00260 0.00000 0.00000 0.00000 -0.54105 D2 1.52230 -0.00118 0.00001 -0.00001 -0.00000 1.52230 D3 -2.66656 -0.00117 0.00001 0.00001 0.00002 -2.66654 D4 1.52230 -0.00118 0.00001 -0.00001 -0.00000 1.52230 D5 -2.69753 0.00023 0.00002 -0.00002 -0.00000 -2.69753 D6 -0.60320 0.00025 0.00002 0.00000 0.00002 -0.60318 D7 -2.66656 -0.00117 0.00001 0.00001 0.00002 -2.66654 D8 -0.60320 0.00025 0.00002 0.00000 0.00002 -0.60319 D9 1.49112 0.00026 0.00002 0.00002 0.00004 1.49116 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000053 0.001800 YES RMS Displacement 0.000016 0.001200 YES Predicted change in Energy=-7.987651D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0921 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5346 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0931 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0914 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0921 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0931 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0914 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.5071 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.1808 -DE/DX = 0.0009 ! ! A3 A(1,2,6) 108.4645 -DE/DX = -0.0008 ! ! A4 A(3,2,5) 111.0784 -DE/DX = 0.0005 ! ! A5 A(3,2,6) 112.0313 -DE/DX = -0.0005 ! ! A6 A(5,2,6) 107.3084 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.5074 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.0782 -DE/DX = 0.0005 ! ! A9 A(2,3,8) 112.0315 -DE/DX = -0.0005 ! ! A10 A(4,3,7) 106.1805 -DE/DX = 0.0009 ! ! A11 A(4,3,8) 108.4644 -DE/DX = -0.0008 ! ! A12 A(7,3,8) 107.3085 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -31.0002 -DE/DX = -0.0026 ! ! D2 D(1,2,3,7) 87.2213 -DE/DX = -0.0012 ! ! D3 D(1,2,3,8) -152.7827 -DE/DX = -0.0012 ! ! D4 D(5,2,3,4) 87.2216 -DE/DX = -0.0012 ! ! D5 D(5,2,3,7) -154.5569 -DE/DX = 0.0002 ! ! D6 D(5,2,3,8) -34.5609 -DE/DX = 0.0002 ! ! D7 D(6,2,3,4) -152.7825 -DE/DX = -0.0012 ! ! D8 D(6,2,3,7) -34.561 -DE/DX = 0.0002 ! ! D9 D(6,2,3,8) 85.4349 -DE/DX = 0.0003 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00069284 RMS(Int)= 0.00126532 Iteration 2 RMS(Cart)= 0.00000154 RMS(Int)= 0.00126532 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126532 Iteration 1 RMS(Cart)= 0.00040734 RMS(Int)= 0.00074410 Iteration 2 RMS(Cart)= 0.00023958 RMS(Int)= 0.00082933 Iteration 3 RMS(Cart)= 0.00014091 RMS(Int)= 0.00094444 Iteration 4 RMS(Cart)= 0.00008288 RMS(Int)= 0.00102734 Iteration 5 RMS(Cart)= 0.00004875 RMS(Int)= 0.00108008 Iteration 6 RMS(Cart)= 0.00002868 RMS(Int)= 0.00111227 Iteration 7 RMS(Cart)= 0.00001687 RMS(Int)= 0.00113157 Iteration 8 RMS(Cart)= 0.00000992 RMS(Int)= 0.00114304 Iteration 9 RMS(Cart)= 0.00000584 RMS(Int)= 0.00114982 Iteration 10 RMS(Cart)= 0.00000343 RMS(Int)= 0.00115383 Iteration 11 RMS(Cart)= 0.00000202 RMS(Int)= 0.00115619 Iteration 12 RMS(Cart)= 0.00000119 RMS(Int)= 0.00115758 Iteration 13 RMS(Cart)= 0.00000070 RMS(Int)= 0.00115840 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.728193 -0.278847 1.852697 2 6 0 0.004960 -0.007625 1.090079 3 6 0 1.429848 0.007627 1.659656 4 1 0 1.435299 0.278846 2.717519 5 1 0 -0.284492 0.984029 0.732760 6 1 0 -0.094473 -0.697269 0.250011 7 1 0 1.885847 -0.984029 1.600322 8 1 0 2.080965 0.697269 1.119608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092090 0.000000 3 C 2.185515 1.534586 0.000000 4 H 2.395754 2.185520 1.092092 0.000000 5 H 1.745275 1.093086 2.179784 2.719234 0.000000 6 H 1.773494 1.091426 2.192608 3.062940 1.759522 7 H 2.719225 2.179782 1.093086 1.745273 3.055534 8 H 3.062938 2.192611 1.091426 1.773494 2.413974 6 7 8 6 H 0.000000 7 H 2.413967 0.000000 8 H 2.726438 1.759523 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.9825066 19.8401821 19.7916869 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1371124354 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.73D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000156 -0.001073 -0.000390 Rot= 1.000000 0.000090 0.000000 -0.000224 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8564009867 A.U. after 6 cycles NFock= 6 Conv=0.23D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000395076 -0.003476182 -0.000871446 2 6 -0.000428553 0.005494952 0.000885733 3 6 -0.000299999 -0.005494949 0.000936957 4 1 0.000314747 0.003476042 -0.000903788 5 1 -0.000001002 0.000027184 -0.000190602 6 1 -0.000012729 -0.000070894 0.000157936 7 1 0.000132204 -0.000027147 -0.000137771 8 1 -0.000099743 0.000070994 0.000122982 ------------------------------------------------------------------- Cartesian Forces: Max 0.005494952 RMS 0.001919827 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002893865 RMS 0.000854781 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 660 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01262 0.05213 0.05331 0.05447 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16025 0.16743 Eigenvalues --- 0.28278 0.34634 0.34636 0.34636 0.34636 Eigenvalues --- 0.34638 0.356311000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.15239954D-06 EMin= 1.26192039D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00304131 RMS(Int)= 0.00000740 Iteration 2 RMS(Cart)= 0.00000723 RMS(Int)= 0.00000167 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000167 Iteration 1 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06375 -0.00001 0.00000 -0.00003 -0.00003 2.06372 R2 2.89995 0.00003 0.00000 0.00033 0.00033 2.90028 R3 2.06563 0.00009 0.00000 -0.00002 -0.00002 2.06561 R4 2.06250 -0.00008 0.00000 -0.00003 -0.00003 2.06246 R5 2.06375 -0.00001 0.00000 -0.00003 -0.00003 2.06373 R6 2.06563 0.00009 0.00000 -0.00002 -0.00002 2.06561 R7 2.06250 -0.00008 0.00000 -0.00003 -0.00003 2.06246 A1 1.94617 -0.00002 0.00000 0.00011 0.00010 1.94628 A2 1.85022 0.00100 0.00000 0.00281 0.00280 1.85303 A3 1.89589 -0.00095 0.00000 -0.00286 -0.00286 1.89303 A4 1.93712 0.00060 0.00000 0.00162 0.00162 1.93874 A5 1.95687 -0.00057 0.00000 -0.00143 -0.00143 1.95543 A6 1.87288 -0.00001 0.00000 -0.00010 -0.00009 1.87278 A7 1.94618 -0.00003 0.00000 0.00011 0.00010 1.94628 A8 1.93712 0.00060 0.00000 0.00162 0.00162 1.93874 A9 1.95687 -0.00057 0.00000 -0.00143 -0.00143 1.95544 A10 1.85022 0.00100 0.00000 0.00281 0.00280 1.85302 A11 1.89589 -0.00095 0.00000 -0.00286 -0.00286 1.89303 A12 1.87288 -0.00001 0.00000 -0.00009 -0.00009 1.87279 D1 -0.53233 -0.00289 0.00000 0.00000 0.00000 -0.53233 D2 1.52627 -0.00126 0.00000 0.00464 0.00464 1.53091 D3 -2.66262 -0.00124 0.00000 0.00466 0.00466 -2.65796 D4 1.52628 -0.00126 0.00000 0.00464 0.00464 1.53091 D5 -2.69830 0.00038 0.00000 0.00927 0.00927 -2.68903 D6 -0.60402 0.00040 0.00000 0.00930 0.00930 -0.59472 D7 -2.66262 -0.00124 0.00000 0.00466 0.00466 -2.65796 D8 -0.60402 0.00040 0.00000 0.00930 0.00930 -0.59472 D9 1.49027 0.00042 0.00000 0.00932 0.00932 1.49959 Item Value Threshold Converged? Maximum Force 0.000121 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.007278 0.001800 NO RMS Displacement 0.003041 0.001200 NO Predicted change in Energy=-3.062208D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.728885 -0.277132 1.852831 2 6 0 0.004707 -0.006505 1.090446 3 6 0 1.429779 0.006507 1.660095 4 1 0 1.435708 0.277131 2.718093 5 1 0 -0.283258 0.984039 0.728909 6 1 0 -0.095310 -0.699392 0.253143 7 1 0 1.887608 -0.984039 1.596681 8 1 0 2.079412 0.699393 1.122454 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092075 0.000000 3 C 2.185733 1.534763 0.000000 4 H 2.396111 2.185737 1.092076 0.000000 5 H 1.747094 1.093074 2.181094 2.722392 0.000000 6 H 1.771644 1.091408 2.191736 3.061632 1.759437 7 H 2.722382 2.181092 1.093074 1.747091 3.055981 8 H 3.061631 2.191738 1.091408 1.771644 2.412077 6 7 8 6 H 0.000000 7 H 2.412070 0.000000 8 H 2.727951 1.759438 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.9889245 19.8326673 19.7907196 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1349327628 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.73D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000169 0.001043 0.000423 Rot= 1.000000 -0.000087 -0.000000 0.000218 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8564040581 A.U. after 6 cycles NFock= 6 Conv=0.33D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000348834 -0.003177778 -0.000792412 2 6 -0.000363535 0.004838246 0.000786220 3 6 -0.000278532 -0.004838251 0.000820015 4 1 0.000293782 0.003177640 -0.000814636 5 1 0.000000761 0.000000389 0.000000310 6 1 0.000000391 -0.000001010 0.000000961 7 1 -0.000000664 -0.000000355 -0.000000688 8 1 -0.000001037 0.000001119 0.000000229 ------------------------------------------------------------------- Cartesian Forces: Max 0.004838251 RMS 0.001707982 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002604171 RMS 0.000766920 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 660 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.07D-06 DEPred=-3.06D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.18D-02 DXNew= 5.0454D-01 6.5297D-02 Trust test= 1.00D+00 RLast= 2.18D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01257 0.05229 0.05330 0.05430 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16025 0.16743 Eigenvalues --- 0.28277 0.34634 0.34636 0.34636 0.34636 Eigenvalues --- 0.34638 0.356331000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.25733796D-02 Quartic linear search produced a step of 0.00197. Iteration 1 RMS(Cart)= 0.00001658 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06372 -0.00000 -0.00000 -0.00000 -0.00000 2.06372 R2 2.90028 0.00000 0.00000 0.00000 0.00000 2.90028 R3 2.06561 0.00000 -0.00000 -0.00000 -0.00000 2.06561 R4 2.06246 -0.00000 -0.00000 0.00000 0.00000 2.06246 R5 2.06373 -0.00000 -0.00000 -0.00000 -0.00000 2.06373 R6 2.06561 0.00000 -0.00000 -0.00000 -0.00000 2.06561 R7 2.06246 -0.00000 -0.00000 0.00000 0.00000 2.06246 A1 1.94628 -0.00001 0.00000 -0.00003 -0.00003 1.94625 A2 1.85303 0.00089 0.00001 0.00001 0.00001 1.85304 A3 1.89303 -0.00084 -0.00001 0.00001 0.00000 1.89304 A4 1.93874 0.00047 0.00000 -0.00000 0.00000 1.93874 A5 1.95543 -0.00046 -0.00000 0.00000 -0.00000 1.95543 A6 1.87278 0.00001 -0.00000 0.00002 0.00002 1.87280 A7 1.94628 -0.00001 0.00000 -0.00003 -0.00003 1.94625 A8 1.93874 0.00047 0.00000 -0.00000 0.00000 1.93874 A9 1.95544 -0.00046 -0.00000 0.00000 -0.00000 1.95544 A10 1.85302 0.00089 0.00001 0.00001 0.00001 1.85303 A11 1.89303 -0.00084 -0.00001 0.00001 0.00000 1.89303 A12 1.87279 0.00001 -0.00000 0.00002 0.00002 1.87280 D1 -0.53233 -0.00260 0.00000 0.00000 0.00000 -0.53233 D2 1.53091 -0.00119 0.00001 -0.00001 -0.00000 1.53091 D3 -2.65796 -0.00117 0.00001 0.00001 0.00002 -2.65794 D4 1.53091 -0.00119 0.00001 -0.00001 -0.00000 1.53091 D5 -2.68903 0.00023 0.00002 -0.00002 -0.00000 -2.68904 D6 -0.59472 0.00025 0.00002 0.00000 0.00002 -0.59470 D7 -2.65796 -0.00117 0.00001 0.00001 0.00002 -2.65794 D8 -0.59472 0.00025 0.00002 0.00000 0.00002 -0.59470 D9 1.49959 0.00027 0.00002 0.00002 0.00004 1.49963 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000053 0.001800 YES RMS Displacement 0.000017 0.001200 YES Predicted change in Energy=-8.008907D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0921 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5348 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0931 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0914 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0921 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0931 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0914 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.5134 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.1706 -DE/DX = 0.0009 ! ! A3 A(1,2,6) 108.4628 -DE/DX = -0.0008 ! ! A4 A(3,2,5) 111.0816 -DE/DX = 0.0005 ! ! A5 A(3,2,6) 112.0381 -DE/DX = -0.0005 ! ! A6 A(5,2,6) 107.3026 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.5137 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.0814 -DE/DX = 0.0005 ! ! A9 A(2,3,8) 112.0383 -DE/DX = -0.0005 ! ! A10 A(4,3,7) 106.1703 -DE/DX = 0.0009 ! ! A11 A(4,3,8) 108.4627 -DE/DX = -0.0008 ! ! A12 A(7,3,8) 107.3027 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -30.5002 -DE/DX = -0.0026 ! ! D2 D(1,2,3,7) 87.7146 -DE/DX = -0.0012 ! ! D3 D(1,2,3,8) -152.29 -DE/DX = -0.0012 ! ! D4 D(5,2,3,4) 87.715 -DE/DX = -0.0012 ! ! D5 D(5,2,3,7) -154.0702 -DE/DX = 0.0002 ! ! D6 D(5,2,3,8) -34.0749 -DE/DX = 0.0002 ! ! D7 D(6,2,3,4) -152.2898 -DE/DX = -0.0012 ! ! D8 D(6,2,3,7) -34.075 -DE/DX = 0.0002 ! ! D9 D(6,2,3,8) 85.9204 -DE/DX = 0.0003 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00069238 RMS(Int)= 0.00126529 Iteration 2 RMS(Cart)= 0.00000154 RMS(Int)= 0.00126529 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126529 Iteration 1 RMS(Cart)= 0.00040705 RMS(Int)= 0.00074405 Iteration 2 RMS(Cart)= 0.00023939 RMS(Int)= 0.00082927 Iteration 3 RMS(Cart)= 0.00014080 RMS(Int)= 0.00094436 Iteration 4 RMS(Cart)= 0.00008281 RMS(Int)= 0.00102725 Iteration 5 RMS(Cart)= 0.00004871 RMS(Int)= 0.00107997 Iteration 6 RMS(Cart)= 0.00002865 RMS(Int)= 0.00111215 Iteration 7 RMS(Cart)= 0.00001685 RMS(Int)= 0.00113144 Iteration 8 RMS(Cart)= 0.00000991 RMS(Int)= 0.00114291 Iteration 9 RMS(Cart)= 0.00000583 RMS(Int)= 0.00114970 Iteration 10 RMS(Cart)= 0.00000343 RMS(Int)= 0.00115370 Iteration 11 RMS(Cart)= 0.00000202 RMS(Int)= 0.00115606 Iteration 12 RMS(Cart)= 0.00000119 RMS(Int)= 0.00115745 Iteration 13 RMS(Cart)= 0.00000070 RMS(Int)= 0.00115827 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.728827 -0.274604 1.853672 2 6 0 0.004863 -0.007658 1.090083 3 6 0 1.429916 0.007661 1.659726 4 1 0 1.435086 0.274603 2.718662 5 1 0 -0.283102 0.982984 0.728815 6 1 0 -0.095717 -0.700419 0.252743 7 1 0 1.887559 -0.982984 1.596505 8 1 0 2.079982 0.700419 1.122445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092076 0.000000 3 C 2.185740 1.534764 0.000000 4 H 2.394234 2.185744 1.092077 0.000000 5 H 1.745137 1.093074 2.179972 2.722768 0.000000 6 H 1.773449 1.091408 2.192836 3.061827 1.759433 7 H 2.722758 2.179969 1.093074 1.745134 3.054453 8 H 3.061825 2.192839 1.091408 1.773449 2.412250 6 7 8 6 H 0.000000 7 H 2.412244 0.000000 8 H 2.729908 1.759433 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.9908002 19.8356545 19.7876804 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1350449501 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.73D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000154 -0.001074 -0.000384 Rot= 1.000000 0.000090 0.000000 -0.000224 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8563457295 A.U. after 6 cycles NFock= 6 Conv=0.23D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000390541 -0.003491060 -0.000860016 2 6 -0.000424398 0.005518148 0.000874003 3 6 -0.000294923 -0.005518144 0.000925596 4 1 0.000310151 0.003490904 -0.000892380 5 1 -0.000000796 0.000026362 -0.000190753 6 1 -0.000012787 -0.000070362 0.000158294 7 1 0.000132164 -0.000026320 -0.000138036 8 1 -0.000099952 0.000070473 0.000123292 ------------------------------------------------------------------- Cartesian Forces: Max 0.005518148 RMS 0.001926577 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002902721 RMS 0.000857350 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 661 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01257 0.05212 0.05330 0.05446 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16024 0.16743 Eigenvalues --- 0.28277 0.34634 0.34636 0.34636 0.34636 Eigenvalues --- 0.34638 0.356331000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.18265892D-06 EMin= 1.25742357D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00305377 RMS(Int)= 0.00000746 Iteration 2 RMS(Cart)= 0.00000729 RMS(Int)= 0.00000168 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000168 Iteration 1 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06372 -0.00001 0.00000 -0.00003 -0.00003 2.06369 R2 2.90028 0.00003 0.00000 0.00034 0.00034 2.90062 R3 2.06561 0.00009 0.00000 -0.00002 -0.00002 2.06559 R4 2.06246 -0.00008 0.00000 -0.00003 -0.00003 2.06243 R5 2.06373 -0.00001 0.00000 -0.00003 -0.00003 2.06370 R6 2.06561 0.00009 0.00000 -0.00002 -0.00002 2.06559 R7 2.06246 -0.00008 0.00000 -0.00003 -0.00003 2.06243 A1 1.94628 -0.00002 0.00000 0.00011 0.00010 1.94639 A2 1.85005 0.00101 0.00000 0.00282 0.00281 1.85286 A3 1.89586 -0.00095 0.00000 -0.00287 -0.00287 1.89299 A4 1.93718 0.00061 0.00000 0.00163 0.00162 1.93880 A5 1.95699 -0.00057 0.00000 -0.00144 -0.00144 1.95555 A6 1.87278 -0.00001 0.00000 -0.00010 -0.00009 1.87268 A7 1.94629 -0.00002 0.00000 0.00011 0.00010 1.94639 A8 1.93717 0.00061 0.00000 0.00163 0.00162 1.93880 A9 1.95699 -0.00057 0.00000 -0.00144 -0.00144 1.95555 A10 1.85004 0.00101 0.00000 0.00282 0.00281 1.85286 A11 1.89586 -0.00095 0.00000 -0.00287 -0.00287 1.89299 A12 1.87278 -0.00001 0.00000 -0.00010 -0.00009 1.87268 D1 -0.52360 -0.00290 0.00000 0.00000 0.00000 -0.52360 D2 1.53488 -0.00126 0.00000 0.00466 0.00466 1.53954 D3 -2.65402 -0.00124 0.00000 0.00468 0.00468 -2.64934 D4 1.53489 -0.00126 0.00000 0.00466 0.00466 1.53955 D5 -2.68981 0.00038 0.00000 0.00931 0.00931 -2.68050 D6 -0.59553 0.00040 0.00000 0.00934 0.00934 -0.58619 D7 -2.65402 -0.00124 0.00000 0.00468 0.00468 -2.64934 D8 -0.59553 0.00040 0.00000 0.00934 0.00934 -0.58620 D9 1.49875 0.00042 0.00000 0.00936 0.00936 1.50811 Item Value Threshold Converged? Maximum Force 0.000121 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.007306 0.001800 NO RMS Displacement 0.003054 0.001200 NO Predicted change in Energy=-3.077304D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.729514 -0.272880 1.853803 2 6 0 0.004611 -0.006533 1.090446 3 6 0 1.429848 0.006535 1.660162 4 1 0 1.435493 0.272879 2.719231 5 1 0 -0.281861 0.982976 0.724949 6 1 0 -0.096568 -0.702538 0.255896 7 1 0 1.889326 -0.982976 1.592850 8 1 0 2.078426 0.702538 1.125315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092060 0.000000 3 C 2.185959 1.534942 0.000000 4 H 2.394593 2.185964 1.092062 0.000000 5 H 1.746963 1.093061 2.181286 2.725932 0.000000 6 H 1.771591 1.091391 2.191961 3.060502 1.759347 7 H 2.725923 2.181284 1.093061 1.746961 3.054877 8 H 3.060501 2.191964 1.091391 1.771591 2.410372 6 7 8 6 H 0.000000 7 H 2.410366 0.000000 8 H 2.731433 1.759348 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.9972556 19.8281420 19.7866572 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1328511988 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.73D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000167 0.001048 0.000419 Rot= 1.000000 -0.000088 -0.000000 0.000219 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8563488161 A.U. after 6 cycles NFock= 6 Conv=0.33D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000344798 -0.003190525 -0.000781668 2 6 -0.000359586 0.004857884 0.000775441 3 6 -0.000273963 -0.004857890 0.000809485 4 1 0.000289297 0.003190371 -0.000804067 5 1 0.000000767 0.000000403 0.000000314 6 1 0.000000400 -0.000001016 0.000000962 7 1 -0.000000667 -0.000000364 -0.000000703 8 1 -0.000001047 0.000001136 0.000000236 ------------------------------------------------------------------- Cartesian Forces: Max 0.004857890 RMS 0.001713635 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002611579 RMS 0.000769073 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 661 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.09D-06 DEPred=-3.08D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.19D-02 DXNew= 5.0454D-01 6.5581D-02 Trust test= 1.00D+00 RLast= 2.19D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01253 0.05228 0.05329 0.05430 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16024 0.16743 Eigenvalues --- 0.28277 0.34634 0.34636 0.34636 0.34636 Eigenvalues --- 0.34637 0.356341000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.25281999D-02 Quartic linear search produced a step of 0.00201. Iteration 1 RMS(Cart)= 0.00001676 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06369 -0.00000 -0.00000 -0.00000 -0.00000 2.06369 R2 2.90062 0.00000 0.00000 0.00000 0.00000 2.90062 R3 2.06559 0.00000 -0.00000 -0.00000 -0.00000 2.06559 R4 2.06243 -0.00000 -0.00000 0.00000 0.00000 2.06243 R5 2.06370 -0.00000 -0.00000 -0.00000 -0.00000 2.06370 R6 2.06559 0.00000 -0.00000 -0.00000 -0.00000 2.06559 R7 2.06243 -0.00000 -0.00000 0.00000 0.00000 2.06243 A1 1.94639 -0.00001 0.00000 -0.00003 -0.00003 1.94636 A2 1.85286 0.00090 0.00001 0.00001 0.00001 1.85287 A3 1.89299 -0.00085 -0.00001 0.00001 0.00000 1.89299 A4 1.93880 0.00047 0.00000 -0.00000 0.00000 1.93880 A5 1.95555 -0.00047 -0.00000 0.00000 -0.00000 1.95555 A6 1.87268 0.00001 -0.00000 0.00002 0.00002 1.87270 A7 1.94639 -0.00001 0.00000 -0.00003 -0.00003 1.94636 A8 1.93880 0.00047 0.00000 -0.00000 0.00000 1.93880 A9 1.95555 -0.00047 -0.00000 0.00000 -0.00000 1.95555 A10 1.85286 0.00090 0.00001 0.00001 0.00001 1.85287 A11 1.89299 -0.00085 -0.00001 0.00001 0.00000 1.89299 A12 1.87268 0.00001 -0.00000 0.00002 0.00002 1.87270 D1 -0.52360 -0.00261 0.00000 0.00000 0.00000 -0.52360 D2 1.53954 -0.00119 0.00001 -0.00001 -0.00000 1.53954 D3 -2.64934 -0.00117 0.00001 0.00001 0.00002 -2.64932 D4 1.53955 -0.00119 0.00001 -0.00001 -0.00000 1.53954 D5 -2.68050 0.00023 0.00002 -0.00002 -0.00000 -2.68050 D6 -0.58619 0.00025 0.00002 0.00000 0.00002 -0.58618 D7 -2.64934 -0.00117 0.00001 0.00001 0.00002 -2.64932 D8 -0.58620 0.00025 0.00002 0.00000 0.00002 -0.58618 D9 1.50811 0.00027 0.00002 0.00002 0.00004 1.50815 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000054 0.001800 YES RMS Displacement 0.000017 0.001200 YES Predicted change in Energy=-8.024672D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0921 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5349 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0931 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0914 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0921 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0931 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0914 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.5198 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.1611 -DE/DX = 0.0009 ! ! A3 A(1,2,6) 108.4604 -DE/DX = -0.0008 ! ! A4 A(3,2,5) 111.0851 -DE/DX = 0.0005 ! ! A5 A(3,2,6) 112.0445 -DE/DX = -0.0005 ! ! A6 A(5,2,6) 107.2968 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.5201 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.0849 -DE/DX = 0.0005 ! ! A9 A(2,3,8) 112.0447 -DE/DX = -0.0005 ! ! A10 A(4,3,7) 106.1608 -DE/DX = 0.0009 ! ! A11 A(4,3,8) 108.4603 -DE/DX = -0.0008 ! ! A12 A(7,3,8) 107.2969 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -30.0002 -DE/DX = -0.0026 ! ! D2 D(1,2,3,7) 88.2091 -DE/DX = -0.0012 ! ! D3 D(1,2,3,8) -151.7961 -DE/DX = -0.0012 ! ! D4 D(5,2,3,4) 88.2095 -DE/DX = -0.0012 ! ! D5 D(5,2,3,7) -153.5812 -DE/DX = 0.0002 ! ! D6 D(5,2,3,8) -33.5865 -DE/DX = 0.0002 ! ! D7 D(6,2,3,4) -151.7959 -DE/DX = -0.0012 ! ! D8 D(6,2,3,7) -33.5866 -DE/DX = 0.0002 ! ! D9 D(6,2,3,8) 86.4082 -DE/DX = 0.0003 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00069193 RMS(Int)= 0.00126525 Iteration 2 RMS(Cart)= 0.00000154 RMS(Int)= 0.00126525 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126525 Iteration 1 RMS(Cart)= 0.00040677 RMS(Int)= 0.00074399 Iteration 2 RMS(Cart)= 0.00023921 RMS(Int)= 0.00082921 Iteration 3 RMS(Cart)= 0.00014068 RMS(Int)= 0.00094429 Iteration 4 RMS(Cart)= 0.00008274 RMS(Int)= 0.00102715 Iteration 5 RMS(Cart)= 0.00004866 RMS(Int)= 0.00107987 Iteration 6 RMS(Cart)= 0.00002862 RMS(Int)= 0.00111204 Iteration 7 RMS(Cart)= 0.00001683 RMS(Int)= 0.00113132 Iteration 8 RMS(Cart)= 0.00000990 RMS(Int)= 0.00114278 Iteration 9 RMS(Cart)= 0.00000582 RMS(Int)= 0.00114957 Iteration 10 RMS(Cart)= 0.00000342 RMS(Int)= 0.00115357 Iteration 11 RMS(Cart)= 0.00000201 RMS(Int)= 0.00115593 Iteration 12 RMS(Cart)= 0.00000118 RMS(Int)= 0.00115732 Iteration 13 RMS(Cart)= 0.00000070 RMS(Int)= 0.00115813 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.729457 -0.270350 1.854631 2 6 0 0.004765 -0.007688 1.090089 3 6 0 1.429983 0.007690 1.659798 4 1 0 1.434882 0.270349 2.719791 5 1 0 -0.281706 0.981920 0.724858 6 1 0 -0.096970 -0.703566 0.255501 7 1 0 1.889276 -0.981920 1.592677 8 1 0 2.078989 0.703566 1.125307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092061 0.000000 3 C 2.185966 1.534943 0.000000 4 H 2.392743 2.185970 1.092062 0.000000 5 H 1.745006 1.093061 2.180164 2.726309 0.000000 6 H 1.773395 1.091391 2.193062 3.060687 1.759343 7 H 2.726300 2.180162 1.093061 1.745004 3.053349 8 H 3.060686 2.193064 1.091391 1.773395 2.410544 6 7 8 6 H 0.000000 7 H 2.410538 0.000000 8 H 2.733383 1.759344 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 80.9991303 19.8310836 19.7836668 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1329644363 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.73D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000151 -0.001075 -0.000378 Rot= 1.000000 0.000090 0.000000 -0.000224 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8562903379 A.U. after 6 cycles NFock= 6 Conv=0.23D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000385723 -0.003503799 -0.000847979 2 6 -0.000419923 0.005538096 0.000861672 3 6 -0.000289664 -0.005538092 0.000913580 4 1 0.000305341 0.003503627 -0.000880336 5 1 -0.000000588 0.000025534 -0.000190899 6 1 -0.000012843 -0.000069828 0.000158655 7 1 0.000132119 -0.000025488 -0.000138298 8 1 -0.000100164 0.000069950 0.000123605 ------------------------------------------------------------------- Cartesian Forces: Max 0.005538096 RMS 0.001932196 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002909861 RMS 0.000859415 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 662 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01253 0.05211 0.05329 0.05446 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16023 0.16743 Eigenvalues --- 0.28277 0.34634 0.34636 0.34636 0.34636 Eigenvalues --- 0.34637 0.356341000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.21326078D-06 EMin= 1.25290220D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00306637 RMS(Int)= 0.00000752 Iteration 2 RMS(Cart)= 0.00000735 RMS(Int)= 0.00000169 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000169 Iteration 1 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06370 -0.00001 0.00000 -0.00003 -0.00003 2.06367 R2 2.90062 0.00003 0.00000 0.00034 0.00034 2.90096 R3 2.06559 0.00009 0.00000 -0.00003 -0.00003 2.06556 R4 2.06243 -0.00008 0.00000 -0.00003 -0.00003 2.06240 R5 2.06370 -0.00001 0.00000 -0.00003 -0.00003 2.06367 R6 2.06559 0.00009 0.00000 -0.00003 -0.00003 2.06556 R7 2.06243 -0.00008 0.00000 -0.00003 -0.00003 2.06240 A1 1.94640 -0.00002 0.00000 0.00011 0.00010 1.94650 A2 1.84988 0.00101 0.00000 0.00283 0.00283 1.85271 A3 1.89582 -0.00095 0.00000 -0.00288 -0.00288 1.89294 A4 1.93724 0.00061 0.00000 0.00163 0.00163 1.93887 A5 1.95710 -0.00057 0.00000 -0.00144 -0.00144 1.95565 A6 1.87268 -0.00001 0.00000 -0.00010 -0.00009 1.87258 A7 1.94640 -0.00002 0.00000 0.00011 0.00010 1.94650 A8 1.93723 0.00061 0.00000 0.00163 0.00163 1.93886 A9 1.95710 -0.00057 0.00000 -0.00144 -0.00144 1.95566 A10 1.84988 0.00101 0.00000 0.00283 0.00283 1.85270 A11 1.89582 -0.00095 0.00000 -0.00288 -0.00288 1.89293 A12 1.87268 -0.00001 0.00000 -0.00010 -0.00009 1.87258 D1 -0.51488 -0.00291 0.00000 0.00000 0.00000 -0.51488 D2 1.54351 -0.00127 0.00000 0.00468 0.00468 1.54819 D3 -2.64540 -0.00125 0.00000 0.00470 0.00470 -2.64070 D4 1.54352 -0.00127 0.00000 0.00468 0.00468 1.54820 D5 -2.68128 0.00038 0.00000 0.00935 0.00935 -2.67192 D6 -0.58701 0.00040 0.00000 0.00938 0.00938 -0.57763 D7 -2.64540 -0.00125 0.00000 0.00470 0.00470 -2.64070 D8 -0.58701 0.00040 0.00000 0.00938 0.00938 -0.57763 D9 1.50726 0.00042 0.00000 0.00941 0.00940 1.51666 Item Value Threshold Converged? Maximum Force 0.000121 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.007334 0.001800 NO RMS Displacement 0.003066 0.001200 NO Predicted change in Energy=-3.092580D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.730140 -0.268617 1.854759 2 6 0 0.004514 -0.006556 1.090448 3 6 0 1.429918 0.006558 1.660230 4 1 0 1.435288 0.268616 2.720354 5 1 0 -0.280459 0.981895 0.720977 6 1 0 -0.097836 -0.705680 0.258674 7 1 0 1.891048 -0.981895 1.589006 8 1 0 2.077429 0.705681 1.128202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092045 0.000000 3 C 2.186187 1.535123 0.000000 4 H 2.393106 2.186191 1.092047 0.000000 5 H 1.746840 1.093048 2.181483 2.729481 0.000000 6 H 1.771530 1.091374 2.192185 3.059345 1.759257 7 H 2.729472 2.181481 1.093048 1.746838 3.053750 8 H 3.059344 2.192187 1.091374 1.771530 2.408685 6 7 8 6 H 0.000000 7 H 2.408679 0.000000 8 H 2.734921 1.759258 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.0056192 19.8235767 19.7825896 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1307579256 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.73D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000166 0.001054 0.000415 Rot= 1.000000 -0.000088 -0.000000 0.000220 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8562934399 A.U. after 6 cycles NFock= 6 Conv=0.34D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000340484 -0.003201111 -0.000770334 2 6 -0.000355340 0.004874237 0.000764080 3 6 -0.000269208 -0.004874244 0.000798329 4 1 0.000284607 0.003200943 -0.000792877 5 1 0.000000774 0.000000418 0.000000316 6 1 0.000000409 -0.000001020 0.000000963 7 1 -0.000000669 -0.000000374 -0.000000718 8 1 -0.000001056 0.000001152 0.000000243 ------------------------------------------------------------------- Cartesian Forces: Max 0.004874244 RMS 0.001718144 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002617254 RMS 0.000770715 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 662 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.10D-06 DEPred=-3.09D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.20D-02 DXNew= 5.0454D-01 6.5868D-02 Trust test= 1.00D+00 RLast= 2.20D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01248 0.05227 0.05328 0.05429 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16023 0.16743 Eigenvalues --- 0.28277 0.34634 0.34636 0.34636 0.34636 Eigenvalues --- 0.34637 0.356361000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.24828031D-02 Quartic linear search produced a step of 0.00205. Iteration 1 RMS(Cart)= 0.00001693 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06367 -0.00000 -0.00000 -0.00000 -0.00000 2.06367 R2 2.90096 0.00000 0.00000 0.00000 0.00000 2.90096 R3 2.06556 0.00000 -0.00000 -0.00000 -0.00000 2.06556 R4 2.06240 -0.00000 -0.00000 0.00000 0.00000 2.06240 R5 2.06367 -0.00000 -0.00000 -0.00000 -0.00000 2.06367 R6 2.06556 0.00000 -0.00000 -0.00000 -0.00000 2.06556 R7 2.06240 -0.00000 -0.00000 0.00000 0.00000 2.06240 A1 1.94650 -0.00001 0.00000 -0.00003 -0.00003 1.94647 A2 1.85271 0.00090 0.00001 0.00001 0.00001 1.85272 A3 1.89294 -0.00085 -0.00001 0.00001 0.00000 1.89294 A4 1.93887 0.00047 0.00000 -0.00000 0.00000 1.93887 A5 1.95565 -0.00047 -0.00000 0.00000 -0.00000 1.95565 A6 1.87258 0.00001 -0.00000 0.00002 0.00002 1.87260 A7 1.94650 -0.00001 0.00000 -0.00003 -0.00003 1.94647 A8 1.93886 0.00047 0.00000 -0.00000 0.00000 1.93887 A9 1.95566 -0.00047 -0.00000 0.00000 -0.00000 1.95566 A10 1.85270 0.00090 0.00001 0.00001 0.00001 1.85272 A11 1.89293 -0.00085 -0.00001 0.00001 0.00000 1.89294 A12 1.87258 0.00001 -0.00000 0.00002 0.00002 1.87260 D1 -0.51488 -0.00262 0.00000 0.00000 0.00000 -0.51487 D2 1.54819 -0.00119 0.00001 -0.00001 -0.00000 1.54819 D3 -2.64070 -0.00118 0.00001 0.00001 0.00002 -2.64068 D4 1.54820 -0.00119 0.00001 -0.00001 -0.00000 1.54820 D5 -2.67192 0.00023 0.00002 -0.00002 -0.00000 -2.67193 D6 -0.57763 0.00025 0.00002 0.00000 0.00002 -0.57761 D7 -2.64070 -0.00118 0.00001 0.00001 0.00002 -2.64068 D8 -0.57763 0.00025 0.00002 0.00000 0.00002 -0.57761 D9 1.51666 0.00027 0.00002 0.00002 0.00004 1.51670 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000054 0.001800 YES RMS Displacement 0.000017 0.001200 YES Predicted change in Energy=-8.034894D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.092 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5351 -DE/DX = 0.0 ! ! R3 R(2,5) 1.093 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0914 -DE/DX = 0.0 ! ! R5 R(3,4) 1.092 -DE/DX = 0.0 ! ! R6 R(3,7) 1.093 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0914 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.5262 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.1524 -DE/DX = 0.0009 ! ! A3 A(1,2,6) 108.4572 -DE/DX = -0.0008 ! ! A4 A(3,2,5) 111.0889 -DE/DX = 0.0005 ! ! A5 A(3,2,6) 112.0507 -DE/DX = -0.0005 ! ! A6 A(5,2,6) 107.2911 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.5265 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.0887 -DE/DX = 0.0005 ! ! A9 A(2,3,8) 112.0509 -DE/DX = -0.0005 ! ! A10 A(4,3,7) 106.1521 -DE/DX = 0.0009 ! ! A11 A(4,3,8) 108.4571 -DE/DX = -0.0008 ! ! A12 A(7,3,8) 107.2911 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -29.5002 -DE/DX = -0.0026 ! ! D2 D(1,2,3,7) 88.7048 -DE/DX = -0.0012 ! ! D3 D(1,2,3,8) -151.301 -DE/DX = -0.0012 ! ! D4 D(5,2,3,4) 88.7051 -DE/DX = -0.0012 ! ! D5 D(5,2,3,7) -153.0899 -DE/DX = 0.0002 ! ! D6 D(5,2,3,8) -33.0957 -DE/DX = 0.0003 ! ! D7 D(6,2,3,4) -151.3008 -DE/DX = -0.0012 ! ! D8 D(6,2,3,7) -33.0958 -DE/DX = 0.0003 ! ! D9 D(6,2,3,8) 86.8984 -DE/DX = 0.0003 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00069148 RMS(Int)= 0.00126522 Iteration 2 RMS(Cart)= 0.00000154 RMS(Int)= 0.00126522 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126522 Iteration 1 RMS(Cart)= 0.00040648 RMS(Int)= 0.00074393 Iteration 2 RMS(Cart)= 0.00023904 RMS(Int)= 0.00082914 Iteration 3 RMS(Cart)= 0.00014057 RMS(Int)= 0.00094421 Iteration 4 RMS(Cart)= 0.00008267 RMS(Int)= 0.00102706 Iteration 5 RMS(Cart)= 0.00004862 RMS(Int)= 0.00107976 Iteration 6 RMS(Cart)= 0.00002859 RMS(Int)= 0.00111192 Iteration 7 RMS(Cart)= 0.00001682 RMS(Int)= 0.00113120 Iteration 8 RMS(Cart)= 0.00000989 RMS(Int)= 0.00114266 Iteration 9 RMS(Cart)= 0.00000582 RMS(Int)= 0.00114944 Iteration 10 RMS(Cart)= 0.00000342 RMS(Int)= 0.00115344 Iteration 11 RMS(Cart)= 0.00000201 RMS(Int)= 0.00115579 Iteration 12 RMS(Cart)= 0.00000118 RMS(Int)= 0.00115718 Iteration 13 RMS(Cart)= 0.00000070 RMS(Int)= 0.00115800 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.730084 -0.266084 1.855572 2 6 0 0.004665 -0.007712 1.090097 3 6 0 1.430050 0.007714 1.659872 4 1 0 1.434687 0.266083 2.720905 5 1 0 -0.280305 0.980838 0.720890 6 1 0 -0.098234 -0.706710 0.258285 7 1 0 1.890997 -0.980838 1.588836 8 1 0 2.077985 0.706710 1.128195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092046 0.000000 3 C 2.186194 1.535124 0.000000 4 H 2.391283 2.186198 1.092047 0.000000 5 H 1.744884 1.093048 2.180361 2.729860 0.000000 6 H 1.773334 1.091374 2.193285 3.059521 1.759253 7 H 2.729851 2.180358 1.093047 1.744881 3.052221 8 H 3.059520 2.193287 1.091374 1.773333 2.408854 6 7 8 6 H 0.000000 7 H 2.408848 0.000000 8 H 2.736865 1.759254 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.0074918 19.8264727 19.7796483 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1308721531 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.73D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000149 -0.001076 -0.000372 Rot= 1.000000 0.000090 0.000000 -0.000225 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8562348489 A.U. after 6 cycles NFock= 6 Conv=0.23D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000380628 -0.003514370 -0.000835356 2 6 -0.000415135 0.005554752 0.000848762 3 6 -0.000284233 -0.005554748 0.000900930 4 1 0.000300327 0.003514182 -0.000867678 5 1 -0.000000377 0.000024702 -0.000191037 6 1 -0.000012898 -0.000069290 0.000159018 7 1 0.000132066 -0.000024652 -0.000138557 8 1 -0.000100378 0.000069423 0.000123919 ------------------------------------------------------------------- Cartesian Forces: Max 0.005554752 RMS 0.001936670 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002915267 RMS 0.000860970 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 663 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01248 0.05209 0.05328 0.05445 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16023 0.16743 Eigenvalues --- 0.28277 0.34634 0.34636 0.34636 0.34636 Eigenvalues --- 0.34637 0.356361000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.24419036D-06 EMin= 1.24835917D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00307913 RMS(Int)= 0.00000759 Iteration 2 RMS(Cart)= 0.00000741 RMS(Int)= 0.00000171 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000171 Iteration 1 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06367 -0.00001 0.00000 -0.00003 -0.00003 2.06364 R2 2.90096 0.00003 0.00000 0.00034 0.00034 2.90130 R3 2.06556 0.00009 0.00000 -0.00003 -0.00003 2.06553 R4 2.06240 -0.00008 0.00000 -0.00003 -0.00003 2.06237 R5 2.06367 -0.00001 0.00000 -0.00003 -0.00003 2.06364 R6 2.06556 0.00009 0.00000 -0.00003 -0.00003 2.06553 R7 2.06240 -0.00008 0.00000 -0.00003 -0.00003 2.06237 A1 1.94651 -0.00002 0.00000 0.00011 0.00010 1.94661 A2 1.84973 0.00101 0.00000 0.00284 0.00284 1.85257 A3 1.89576 -0.00095 0.00000 -0.00290 -0.00290 1.89287 A4 1.93730 0.00061 0.00000 0.00164 0.00164 1.93894 A5 1.95721 -0.00057 0.00000 -0.00145 -0.00145 1.95576 A6 1.87258 -0.00001 0.00000 -0.00010 -0.00009 1.87248 A7 1.94651 -0.00002 0.00000 0.00011 0.00010 1.94662 A8 1.93730 0.00061 0.00000 0.00164 0.00164 1.93894 A9 1.95721 -0.00057 0.00000 -0.00145 -0.00145 1.95576 A10 1.84972 0.00101 0.00000 0.00284 0.00284 1.85256 A11 1.89576 -0.00095 0.00000 -0.00290 -0.00290 1.89287 A12 1.87258 -0.00001 0.00000 -0.00010 -0.00009 1.87248 D1 -0.50615 -0.00292 0.00000 0.00000 0.00000 -0.50615 D2 1.55216 -0.00127 0.00000 0.00470 0.00470 1.55686 D3 -2.63676 -0.00125 0.00000 0.00472 0.00472 -2.63204 D4 1.55217 -0.00127 0.00000 0.00470 0.00470 1.55687 D5 -2.67270 0.00038 0.00000 0.00939 0.00939 -2.66331 D6 -0.57844 0.00040 0.00000 0.00942 0.00942 -0.56902 D7 -2.63676 -0.00125 0.00000 0.00472 0.00472 -2.63203 D8 -0.57844 0.00040 0.00000 0.00942 0.00942 -0.56902 D9 1.51582 0.00042 0.00000 0.00945 0.00945 1.52526 Item Value Threshold Converged? Maximum Force 0.000121 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.007362 0.001800 NO RMS Displacement 0.003079 0.001200 NO Predicted change in Energy=-3.108031D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.730763 -0.264342 1.855697 2 6 0 0.004415 -0.006575 1.090451 3 6 0 1.429987 0.006577 1.660301 4 1 0 1.435092 0.264341 2.721463 5 1 0 -0.279052 0.980795 0.716994 6 1 0 -0.099114 -0.708819 0.261479 7 1 0 1.892775 -0.980795 1.585150 8 1 0 2.076421 0.708820 1.131115 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092031 0.000000 3 C 2.186416 1.535304 0.000000 4 H 2.391648 2.186420 1.092032 0.000000 5 H 1.746726 1.093033 2.181684 2.733038 0.000000 6 H 1.771460 1.091357 2.192406 3.058161 1.759167 7 H 2.733029 2.181682 1.093033 1.746723 3.052599 8 H 3.058160 2.192408 1.091357 1.771460 2.407015 6 7 8 6 H 0.000000 7 H 2.407010 0.000000 8 H 2.738415 1.759168 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.0140099 19.8189746 19.7785192 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1286542291 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.73D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000164 0.001060 0.000411 Rot= 1.000000 -0.000088 -0.000000 0.000221 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8562379664 A.U. after 6 cycles NFock= 6 Conv=0.34D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000335899 -0.003209511 -0.000758430 2 6 -0.000350803 0.004887263 0.000752157 3 6 -0.000264278 -0.004887271 0.000786565 4 1 0.000279719 0.003209327 -0.000781089 5 1 0.000000780 0.000000433 0.000000318 6 1 0.000000418 -0.000001023 0.000000962 7 1 -0.000000671 -0.000000383 -0.000000734 8 1 -0.000001065 0.000001166 0.000000250 ------------------------------------------------------------------- Cartesian Forces: Max 0.004887271 RMS 0.001721497 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002621180 RMS 0.000771842 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 663 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.12D-06 DEPred=-3.11D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.21D-02 DXNew= 5.0454D-01 6.6159D-02 Trust test= 1.00D+00 RLast= 2.21D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01244 0.05225 0.05327 0.05428 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16023 0.16743 Eigenvalues --- 0.28277 0.34634 0.34636 0.34636 0.34636 Eigenvalues --- 0.34637 0.356371000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.24372178D-02 Quartic linear search produced a step of 0.00209. Iteration 1 RMS(Cart)= 0.00001710 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06364 -0.00000 -0.00000 -0.00000 -0.00000 2.06364 R2 2.90130 0.00000 0.00000 0.00000 0.00000 2.90131 R3 2.06553 0.00000 -0.00000 -0.00000 -0.00000 2.06553 R4 2.06237 -0.00000 -0.00000 0.00000 0.00000 2.06237 R5 2.06364 -0.00000 -0.00000 -0.00000 -0.00000 2.06364 R6 2.06553 0.00000 -0.00000 -0.00000 -0.00000 2.06553 R7 2.06237 -0.00000 -0.00000 0.00000 0.00000 2.06237 A1 1.94661 -0.00001 0.00000 -0.00003 -0.00003 1.94658 A2 1.85257 0.00090 0.00001 0.00001 0.00001 1.85258 A3 1.89287 -0.00085 -0.00001 0.00001 0.00000 1.89287 A4 1.93894 0.00047 0.00000 -0.00000 0.00000 1.93894 A5 1.95576 -0.00047 -0.00000 0.00000 -0.00000 1.95576 A6 1.87248 0.00001 -0.00000 0.00002 0.00002 1.87250 A7 1.94662 -0.00001 0.00000 -0.00003 -0.00003 1.94659 A8 1.93894 0.00047 0.00000 -0.00000 0.00000 1.93894 A9 1.95576 -0.00047 -0.00000 0.00000 -0.00000 1.95576 A10 1.85256 0.00090 0.00001 0.00001 0.00001 1.85258 A11 1.89287 -0.00085 -0.00001 0.00001 0.00000 1.89287 A12 1.87248 0.00001 -0.00000 0.00002 0.00002 1.87250 D1 -0.50615 -0.00262 0.00000 0.00000 0.00000 -0.50615 D2 1.55686 -0.00119 0.00001 -0.00001 -0.00000 1.55686 D3 -2.63204 -0.00118 0.00001 0.00001 0.00002 -2.63202 D4 1.55687 -0.00119 0.00001 -0.00001 -0.00000 1.55687 D5 -2.66331 0.00023 0.00002 -0.00002 -0.00000 -2.66331 D6 -0.56902 0.00025 0.00002 0.00000 0.00002 -0.56900 D7 -2.63203 -0.00118 0.00001 0.00001 0.00002 -2.63201 D8 -0.56902 0.00025 0.00002 0.00000 0.00002 -0.56900 D9 1.52526 0.00027 0.00002 0.00002 0.00004 1.52530 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000054 0.001800 YES RMS Displacement 0.000017 0.001200 YES Predicted change in Energy=-8.039551D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.092 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5353 -DE/DX = 0.0 ! ! R3 R(2,5) 1.093 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0914 -DE/DX = 0.0 ! ! R5 R(3,4) 1.092 -DE/DX = 0.0 ! ! R6 R(3,7) 1.093 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0914 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.5326 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.1444 -DE/DX = 0.0009 ! ! A3 A(1,2,6) 108.4533 -DE/DX = -0.0008 ! ! A4 A(3,2,5) 111.093 -DE/DX = 0.0005 ! ! A5 A(3,2,6) 112.0566 -DE/DX = -0.0005 ! ! A6 A(5,2,6) 107.2853 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.5329 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.0928 -DE/DX = 0.0005 ! ! A9 A(2,3,8) 112.0568 -DE/DX = -0.0005 ! ! A10 A(4,3,7) 106.1441 -DE/DX = 0.0009 ! ! A11 A(4,3,8) 108.4532 -DE/DX = -0.0008 ! ! A12 A(7,3,8) 107.2854 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -29.0002 -DE/DX = -0.0026 ! ! D2 D(1,2,3,7) 89.2016 -DE/DX = -0.0012 ! ! D3 D(1,2,3,8) -150.8047 -DE/DX = -0.0012 ! ! D4 D(5,2,3,4) 89.202 -DE/DX = -0.0012 ! ! D5 D(5,2,3,7) -152.5962 -DE/DX = 0.0002 ! ! D6 D(5,2,3,8) -32.6025 -DE/DX = 0.0003 ! ! D7 D(6,2,3,4) -150.8045 -DE/DX = -0.0012 ! ! D8 D(6,2,3,7) -32.6026 -DE/DX = 0.0003 ! ! D9 D(6,2,3,8) 87.3911 -DE/DX = 0.0003 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00069104 RMS(Int)= 0.00126519 Iteration 2 RMS(Cart)= 0.00000154 RMS(Int)= 0.00126519 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126519 Iteration 1 RMS(Cart)= 0.00040620 RMS(Int)= 0.00074387 Iteration 2 RMS(Cart)= 0.00023886 RMS(Int)= 0.00082908 Iteration 3 RMS(Cart)= 0.00014046 RMS(Int)= 0.00094413 Iteration 4 RMS(Cart)= 0.00008260 RMS(Int)= 0.00102697 Iteration 5 RMS(Cart)= 0.00004857 RMS(Int)= 0.00107966 Iteration 6 RMS(Cart)= 0.00002857 RMS(Int)= 0.00111181 Iteration 7 RMS(Cart)= 0.00001680 RMS(Int)= 0.00113108 Iteration 8 RMS(Cart)= 0.00000988 RMS(Int)= 0.00114253 Iteration 9 RMS(Cart)= 0.00000581 RMS(Int)= 0.00114931 Iteration 10 RMS(Cart)= 0.00000342 RMS(Int)= 0.00115331 Iteration 11 RMS(Cart)= 0.00000201 RMS(Int)= 0.00115566 Iteration 12 RMS(Cart)= 0.00000118 RMS(Int)= 0.00115705 Iteration 13 RMS(Cart)= 0.00000069 RMS(Int)= 0.00115787 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.730707 -0.261806 1.856497 2 6 0 0.004564 -0.007732 1.090106 3 6 0 1.430117 0.007734 1.659948 4 1 0 1.434501 0.261806 2.722004 5 1 0 -0.278899 0.979737 0.716909 6 1 0 -0.099507 -0.709850 0.261095 7 1 0 1.892722 -0.979737 1.584983 8 1 0 2.076971 0.709851 1.131108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092031 0.000000 3 C 2.186423 1.535305 0.000000 4 H 2.389853 2.186427 1.092032 0.000000 5 H 1.744769 1.093033 2.180562 2.733418 0.000000 6 H 1.773263 1.091357 2.193505 3.058328 1.759163 7 H 2.733409 2.180559 1.093033 1.744767 3.051070 8 H 3.058327 2.193507 1.091357 1.773263 2.407181 6 7 8 6 H 0.000000 7 H 2.407176 0.000000 8 H 2.740352 1.759163 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.0158791 19.8218248 19.7756271 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1287693876 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.73D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000147 -0.001077 -0.000366 Rot= 1.000000 0.000090 0.000000 -0.000225 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8561792997 A.U. after 6 cycles NFock= 6 Conv=0.23D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000375266 -0.003522746 -0.000822170 2 6 -0.000410041 0.005568073 0.000835295 3 6 -0.000278641 -0.005568069 0.000887664 4 1 0.000295118 0.003522543 -0.000854426 5 1 -0.000000164 0.000023866 -0.000191169 6 1 -0.000012952 -0.000068750 0.000159384 7 1 0.000132007 -0.000023811 -0.000138813 8 1 -0.000100594 0.000068893 0.000124234 ------------------------------------------------------------------- Cartesian Forces: Max 0.005568073 RMS 0.001939987 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002918923 RMS 0.000862012 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 664 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01244 0.05208 0.05327 0.05444 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16022 0.16743 Eigenvalues --- 0.28277 0.34634 0.34636 0.34636 0.34636 Eigenvalues --- 0.34637 0.356371000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.27543216D-06 EMin= 1.24379736D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00309202 RMS(Int)= 0.00000765 Iteration 2 RMS(Cart)= 0.00000747 RMS(Int)= 0.00000172 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000172 Iteration 1 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06364 -0.00001 0.00000 -0.00003 -0.00003 2.06361 R2 2.90131 0.00003 0.00000 0.00034 0.00034 2.90165 R3 2.06553 0.00009 0.00000 -0.00003 -0.00003 2.06551 R4 2.06237 -0.00008 0.00000 -0.00003 -0.00003 2.06234 R5 2.06364 -0.00001 0.00000 -0.00003 -0.00003 2.06361 R6 2.06553 0.00009 0.00000 -0.00003 -0.00003 2.06551 R7 2.06237 -0.00008 0.00000 -0.00003 -0.00003 2.06233 A1 1.94662 -0.00002 0.00000 0.00011 0.00010 1.94672 A2 1.84959 0.00101 0.00000 0.00286 0.00285 1.85244 A3 1.89569 -0.00095 0.00000 -0.00291 -0.00291 1.89278 A4 1.93737 0.00061 0.00000 0.00164 0.00164 1.93902 A5 1.95731 -0.00057 0.00000 -0.00145 -0.00146 1.95585 A6 1.87247 -0.00001 0.00000 -0.00010 -0.00009 1.87238 A7 1.94662 -0.00002 0.00000 0.00011 0.00010 1.94673 A8 1.93737 0.00061 0.00000 0.00164 0.00164 1.93901 A9 1.95731 -0.00057 0.00000 -0.00145 -0.00146 1.95586 A10 1.84959 0.00101 0.00000 0.00286 0.00285 1.85244 A11 1.89569 -0.00095 0.00000 -0.00291 -0.00291 1.89278 A12 1.87248 -0.00001 0.00000 -0.00010 -0.00009 1.87238 D1 -0.49742 -0.00292 0.00000 0.00000 0.00000 -0.49742 D2 1.56084 -0.00127 0.00000 0.00472 0.00472 1.56555 D3 -2.62810 -0.00125 0.00000 0.00475 0.00474 -2.62335 D4 1.56084 -0.00127 0.00000 0.00472 0.00472 1.56556 D5 -2.66408 0.00038 0.00000 0.00943 0.00944 -2.65465 D6 -0.56983 0.00040 0.00000 0.00946 0.00946 -0.56037 D7 -2.62810 -0.00125 0.00000 0.00474 0.00474 -2.62335 D8 -0.56984 0.00040 0.00000 0.00946 0.00946 -0.56037 D9 1.52441 0.00042 0.00000 0.00949 0.00949 1.53390 Item Value Threshold Converged? Maximum Force 0.000121 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.007390 0.001800 NO RMS Displacement 0.003092 0.001200 NO Predicted change in Energy=-3.123647D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.731381 -0.260055 1.856619 2 6 0 0.004315 -0.006588 1.090456 3 6 0 1.430056 0.006590 1.660374 4 1 0 1.434905 0.260054 2.722557 5 1 0 -0.277640 0.979676 0.712998 6 1 0 -0.100401 -0.711955 0.264311 7 1 0 1.894506 -0.979676 1.581282 8 1 0 2.075402 0.711955 1.134054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092016 0.000000 3 C 2.186646 1.535486 0.000000 4 H 2.390221 2.186650 1.092017 0.000000 5 H 1.746620 1.093018 2.181890 2.736602 0.000000 6 H 1.771382 1.091341 2.192624 3.056950 1.759076 7 H 2.736594 2.181887 1.093018 1.746617 3.051425 8 H 3.056948 2.192625 1.091341 1.771382 2.405363 6 7 8 6 H 0.000000 7 H 2.405357 0.000000 8 H 2.741914 1.759077 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.0224222 19.8143388 19.7744481 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1265414246 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.73D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000162 0.001065 0.000407 Rot= 1.000000 -0.000089 -0.000000 0.000222 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8561824329 A.U. after 6 cycles NFock= 6 Conv=0.34D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000331052 -0.003215697 -0.000745979 2 6 -0.000345983 0.004896921 0.000739696 3 6 -0.000259181 -0.004896929 0.000774217 4 1 0.000274644 0.003215497 -0.000768722 5 1 0.000000787 0.000000448 0.000000320 6 1 0.000000426 -0.000001025 0.000000960 7 1 -0.000000673 -0.000000394 -0.000000750 8 1 -0.000001072 0.000001180 0.000000257 ------------------------------------------------------------------- Cartesian Forces: Max 0.004896929 RMS 0.001723680 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002623340 RMS 0.000772449 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 664 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.13D-06 DEPred=-3.12D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.22D-02 DXNew= 5.0454D-01 6.6452D-02 Trust test= 1.00D+00 RLast= 2.22D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01239 0.05224 0.05326 0.05427 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16022 0.16743 Eigenvalues --- 0.28277 0.34634 0.34636 0.34636 0.34636 Eigenvalues --- 0.34637 0.356381000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.23914738D-02 Quartic linear search produced a step of 0.00213. Iteration 1 RMS(Cart)= 0.00001725 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06361 -0.00000 -0.00000 -0.00000 -0.00000 2.06361 R2 2.90165 0.00000 0.00000 0.00000 0.00000 2.90165 R3 2.06551 0.00000 -0.00000 -0.00000 -0.00000 2.06551 R4 2.06234 -0.00000 -0.00000 0.00000 0.00000 2.06234 R5 2.06361 -0.00000 -0.00000 -0.00000 -0.00000 2.06361 R6 2.06551 0.00000 -0.00000 -0.00000 -0.00000 2.06551 R7 2.06233 -0.00000 -0.00000 0.00000 0.00000 2.06234 A1 1.94672 -0.00001 0.00000 -0.00003 -0.00003 1.94669 A2 1.85244 0.00090 0.00001 0.00001 0.00001 1.85246 A3 1.89278 -0.00085 -0.00001 0.00001 0.00000 1.89279 A4 1.93902 0.00047 0.00000 -0.00000 0.00000 1.93902 A5 1.95585 -0.00047 -0.00000 0.00000 -0.00000 1.95585 A6 1.87238 0.00001 -0.00000 0.00002 0.00002 1.87240 A7 1.94673 -0.00001 0.00000 -0.00003 -0.00003 1.94670 A8 1.93901 0.00047 0.00000 -0.00000 0.00000 1.93902 A9 1.95586 -0.00047 -0.00000 0.00000 -0.00000 1.95586 A10 1.85244 0.00090 0.00001 0.00001 0.00001 1.85245 A11 1.89278 -0.00085 -0.00001 0.00001 0.00000 1.89278 A12 1.87238 0.00001 -0.00000 0.00002 0.00002 1.87240 D1 -0.49742 -0.00262 0.00000 0.00000 0.00000 -0.49742 D2 1.56555 -0.00119 0.00001 -0.00001 -0.00000 1.56555 D3 -2.62335 -0.00118 0.00001 0.00001 0.00002 -2.62333 D4 1.56556 -0.00119 0.00001 -0.00001 -0.00000 1.56556 D5 -2.65465 0.00023 0.00002 -0.00002 -0.00000 -2.65465 D6 -0.56037 0.00025 0.00002 0.00000 0.00002 -0.56035 D7 -2.62335 -0.00118 0.00001 0.00001 0.00002 -2.62333 D8 -0.56037 0.00025 0.00002 0.00000 0.00002 -0.56035 D9 1.53390 0.00027 0.00002 0.00002 0.00004 1.53394 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000055 0.001800 YES RMS Displacement 0.000017 0.001200 YES Predicted change in Energy=-8.038619D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.092 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5355 -DE/DX = 0.0 ! ! R3 R(2,5) 1.093 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0913 -DE/DX = 0.0 ! ! R5 R(3,4) 1.092 -DE/DX = 0.0 ! ! R6 R(3,7) 1.093 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0913 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.539 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.1372 -DE/DX = 0.0009 ! ! A3 A(1,2,6) 108.4485 -DE/DX = -0.0008 ! ! A4 A(3,2,5) 111.0974 -DE/DX = 0.0005 ! ! A5 A(3,2,6) 112.0622 -DE/DX = -0.0005 ! ! A6 A(5,2,6) 107.2795 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.5393 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.0973 -DE/DX = 0.0005 ! ! A9 A(2,3,8) 112.0623 -DE/DX = -0.0005 ! ! A10 A(4,3,7) 106.1369 -DE/DX = 0.0009 ! ! A11 A(4,3,8) 108.4484 -DE/DX = -0.0008 ! ! A12 A(7,3,8) 107.2796 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -28.5002 -DE/DX = -0.0026 ! ! D2 D(1,2,3,7) 89.6997 -DE/DX = -0.0012 ! ! D3 D(1,2,3,8) -150.3071 -DE/DX = -0.0012 ! ! D4 D(5,2,3,4) 89.7 -DE/DX = -0.0012 ! ! D5 D(5,2,3,7) -152.1001 -DE/DX = 0.0002 ! ! D6 D(5,2,3,8) -32.1069 -DE/DX = 0.0003 ! ! D7 D(6,2,3,4) -150.3069 -DE/DX = -0.0012 ! ! D8 D(6,2,3,7) -32.1071 -DE/DX = 0.0003 ! ! D9 D(6,2,3,8) 87.8861 -DE/DX = 0.0003 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00069060 RMS(Int)= 0.00126515 Iteration 2 RMS(Cart)= 0.00000154 RMS(Int)= 0.00126515 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126515 Iteration 1 RMS(Cart)= 0.00040593 RMS(Int)= 0.00074381 Iteration 2 RMS(Cart)= 0.00023868 RMS(Int)= 0.00082902 Iteration 3 RMS(Cart)= 0.00014035 RMS(Int)= 0.00094406 Iteration 4 RMS(Cart)= 0.00008253 RMS(Int)= 0.00102688 Iteration 5 RMS(Cart)= 0.00004853 RMS(Int)= 0.00107955 Iteration 6 RMS(Cart)= 0.00002854 RMS(Int)= 0.00111169 Iteration 7 RMS(Cart)= 0.00001678 RMS(Int)= 0.00113096 Iteration 8 RMS(Cart)= 0.00000987 RMS(Int)= 0.00114241 Iteration 9 RMS(Cart)= 0.00000580 RMS(Int)= 0.00114918 Iteration 10 RMS(Cart)= 0.00000341 RMS(Int)= 0.00115318 Iteration 11 RMS(Cart)= 0.00000201 RMS(Int)= 0.00115553 Iteration 12 RMS(Cart)= 0.00000118 RMS(Int)= 0.00115692 Iteration 13 RMS(Cart)= 0.00000069 RMS(Int)= 0.00115773 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.731327 -0.257517 1.857405 2 6 0 0.004462 -0.007746 1.090117 3 6 0 1.430183 0.007748 1.660027 4 1 0 1.434324 0.257516 2.723089 5 1 0 -0.277488 0.978617 0.712916 6 1 0 -0.100790 -0.712987 0.263932 7 1 0 1.894452 -0.978617 1.581118 8 1 0 2.075945 0.712988 1.134047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092016 0.000000 3 C 2.186653 1.535487 0.000000 4 H 2.388453 2.186656 1.092018 0.000000 5 H 1.744663 1.093018 2.180767 2.736983 0.000000 6 H 1.773185 1.091341 2.193723 3.057108 1.759072 7 H 2.736975 2.180765 1.093018 1.744661 3.049895 8 H 3.057106 2.193725 1.091341 1.773185 2.405526 6 7 8 6 H 0.000000 7 H 2.405521 0.000000 8 H 2.743844 1.759073 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.0242869 19.8171430 19.7716055 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1266574538 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.73D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000144 -0.001078 -0.000360 Rot= 1.000000 0.000090 0.000000 -0.000225 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8561237278 A.U. after 6 cycles NFock= 6 Conv=0.23D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000369643 -0.003528901 -0.000808441 2 6 -0.000404648 0.005578018 0.000821292 3 6 -0.000272896 -0.005578014 0.000873805 4 1 0.000289724 0.003528682 -0.000840601 5 1 0.000000052 0.000023025 -0.000191294 6 1 -0.000013004 -0.000068206 0.000159753 7 1 0.000131941 -0.000022965 -0.000139065 8 1 -0.000100814 0.000068360 0.000124552 ------------------------------------------------------------------- Cartesian Forces: Max 0.005578018 RMS 0.001942136 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002920814 RMS 0.000862535 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 665 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01239 0.05207 0.05326 0.05443 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16021 0.16744 Eigenvalues --- 0.28277 0.34634 0.34636 0.34636 0.34636 Eigenvalues --- 0.34637 0.356381000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.30696957D-06 EMin= 1.23921973D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00310504 RMS(Int)= 0.00000772 Iteration 2 RMS(Cart)= 0.00000753 RMS(Int)= 0.00000174 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000174 Iteration 1 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06361 -0.00001 0.00000 -0.00003 -0.00003 2.06358 R2 2.90165 0.00003 0.00000 0.00034 0.00034 2.90199 R3 2.06551 0.00009 0.00000 -0.00003 -0.00003 2.06548 R4 2.06234 -0.00008 0.00000 -0.00003 -0.00003 2.06231 R5 2.06361 -0.00001 0.00000 -0.00003 -0.00003 2.06359 R6 2.06551 0.00009 0.00000 -0.00003 -0.00003 2.06548 R7 2.06234 -0.00008 0.00000 -0.00003 -0.00003 2.06230 A1 1.94673 -0.00002 0.00000 0.00011 0.00010 1.94684 A2 1.84947 0.00101 0.00000 0.00287 0.00287 1.85233 A3 1.89561 -0.00095 0.00000 -0.00292 -0.00292 1.89269 A4 1.93745 0.00061 0.00000 0.00165 0.00165 1.93910 A5 1.95741 -0.00057 0.00000 -0.00146 -0.00146 1.95595 A6 1.87237 -0.00001 0.00000 -0.00010 -0.00009 1.87228 A7 1.94673 -0.00002 0.00000 0.00011 0.00010 1.94684 A8 1.93745 0.00061 0.00000 0.00165 0.00165 1.93910 A9 1.95741 -0.00057 0.00000 -0.00146 -0.00146 1.95595 A10 1.84946 0.00101 0.00000 0.00287 0.00287 1.85233 A11 1.89561 -0.00095 0.00000 -0.00292 -0.00292 1.89269 A12 1.87238 -0.00001 0.00000 -0.00010 -0.00009 1.87228 D1 -0.48870 -0.00292 0.00000 0.00000 0.00000 -0.48870 D2 1.56953 -0.00127 0.00000 0.00474 0.00474 1.57427 D3 -2.61942 -0.00125 0.00000 0.00477 0.00477 -2.61465 D4 1.56953 -0.00127 0.00000 0.00474 0.00474 1.57427 D5 -2.65542 0.00038 0.00000 0.00948 0.00948 -2.64595 D6 -0.56118 0.00040 0.00000 0.00950 0.00950 -0.55168 D7 -2.61941 -0.00125 0.00000 0.00477 0.00477 -2.61465 D8 -0.56119 0.00040 0.00000 0.00950 0.00950 -0.55168 D9 1.53305 0.00042 0.00000 0.00953 0.00953 1.54259 Item Value Threshold Converged? Maximum Force 0.000121 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.007418 0.001800 NO RMS Displacement 0.003105 0.001200 NO Predicted change in Energy=-3.139421D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.731995 -0.255756 1.857524 2 6 0 0.004214 -0.006597 1.090463 3 6 0 1.430125 0.006599 1.660448 4 1 0 1.434726 0.255755 2.723636 5 1 0 -0.276222 0.978537 0.708991 6 1 0 -0.101699 -0.715087 0.267169 7 1 0 1.896242 -0.978538 1.577402 8 1 0 2.074372 0.715088 1.137019 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092001 0.000000 3 C 2.186877 1.535669 0.000000 4 H 2.388823 2.186881 1.092002 0.000000 5 H 1.746522 1.093003 2.182099 2.740174 0.000000 6 H 1.771296 1.091325 2.192839 3.055711 1.758985 7 H 2.740166 2.182097 1.093003 1.746519 3.050226 8 H 3.055710 2.192840 1.091325 1.771296 2.403728 6 7 8 6 H 0.000000 7 H 2.403723 0.000000 8 H 2.745419 1.758987 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.0308505 19.8096726 19.7703786 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1244208553 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.73D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000161 0.001071 0.000403 Rot= 1.000000 -0.000089 -0.000000 0.000224 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8561268769 A.U. after 6 cycles NFock= 6 Conv=0.34D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000325950 -0.003219643 -0.000733003 2 6 -0.000340887 0.004903171 0.000726720 3 6 -0.000253929 -0.004903180 0.000761305 4 1 0.000269392 0.003219428 -0.000755800 5 1 0.000000794 0.000000463 0.000000320 6 1 0.000000434 -0.000001027 0.000000958 7 1 -0.000000674 -0.000000404 -0.000000765 8 1 -0.000001079 0.000001192 0.000000264 ------------------------------------------------------------------- Cartesian Forces: Max 0.004903180 RMS 0.001724684 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002623720 RMS 0.000772533 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 665 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.15D-06 DEPred=-3.14D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.22D-02 DXNew= 5.0454D-01 6.6749D-02 Trust test= 1.00D+00 RLast= 2.22D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01235 0.05223 0.05325 0.05426 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.16021 0.16744 Eigenvalues --- 0.28277 0.34634 0.34636 0.34636 0.34636 Eigenvalues --- 0.34637 0.356401000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.23456006D-02 Quartic linear search produced a step of 0.00216. Iteration 1 RMS(Cart)= 0.00001740 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06358 -0.00000 -0.00000 -0.00000 -0.00000 2.06358 R2 2.90199 0.00000 0.00000 0.00000 0.00000 2.90199 R3 2.06548 0.00000 -0.00000 -0.00000 -0.00000 2.06548 R4 2.06231 -0.00000 -0.00000 0.00000 0.00000 2.06231 R5 2.06359 -0.00000 -0.00000 -0.00000 -0.00000 2.06359 R6 2.06548 0.00000 -0.00000 -0.00000 -0.00000 2.06548 R7 2.06230 -0.00000 -0.00000 0.00000 0.00000 2.06231 A1 1.94684 -0.00001 0.00000 -0.00003 -0.00003 1.94681 A2 1.85233 0.00090 0.00001 0.00001 0.00001 1.85234 A3 1.89269 -0.00085 -0.00001 0.00001 0.00000 1.89269 A4 1.93910 0.00047 0.00000 -0.00000 0.00000 1.93910 A5 1.95595 -0.00047 -0.00000 0.00000 -0.00000 1.95594 A6 1.87228 0.00001 -0.00000 0.00002 0.00002 1.87230 A7 1.94684 -0.00001 0.00000 -0.00003 -0.00003 1.94681 A8 1.93910 0.00047 0.00000 -0.00000 0.00000 1.93910 A9 1.95595 -0.00047 -0.00000 0.00000 -0.00000 1.95595 A10 1.85233 0.00090 0.00001 0.00001 0.00001 1.85234 A11 1.89269 -0.00085 -0.00001 0.00001 0.00000 1.89269 A12 1.87228 0.00001 -0.00000 0.00002 0.00002 1.87230 D1 -0.48870 -0.00262 0.00000 0.00000 0.00000 -0.48869 D2 1.57427 -0.00119 0.00001 -0.00001 0.00000 1.57427 D3 -2.61465 -0.00118 0.00001 0.00001 0.00002 -2.61463 D4 1.57427 -0.00119 0.00001 -0.00001 0.00000 1.57427 D5 -2.64595 0.00023 0.00002 -0.00002 -0.00000 -2.64595 D6 -0.55168 0.00025 0.00002 0.00000 0.00002 -0.55166 D7 -2.61465 -0.00118 0.00001 0.00001 0.00002 -2.61462 D8 -0.55168 0.00025 0.00002 0.00000 0.00002 -0.55166 D9 1.54259 0.00027 0.00002 0.00002 0.00004 1.54263 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000055 0.001800 YES RMS Displacement 0.000017 0.001200 YES Predicted change in Energy=-8.032075D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.092 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5357 -DE/DX = 0.0 ! ! R3 R(2,5) 1.093 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0913 -DE/DX = 0.0 ! ! R5 R(3,4) 1.092 -DE/DX = 0.0 ! ! R6 R(3,7) 1.093 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0913 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.5455 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.1308 -DE/DX = 0.0009 ! ! A3 A(1,2,6) 108.443 -DE/DX = -0.0008 ! ! A4 A(3,2,5) 111.1022 -DE/DX = 0.0005 ! ! A5 A(3,2,6) 112.0674 -DE/DX = -0.0005 ! ! A6 A(5,2,6) 107.2737 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.5457 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.102 -DE/DX = 0.0005 ! ! A9 A(2,3,8) 112.0676 -DE/DX = -0.0005 ! ! A10 A(4,3,7) 106.1305 -DE/DX = 0.0009 ! ! A11 A(4,3,8) 108.4429 -DE/DX = -0.0008 ! ! A12 A(7,3,8) 107.2738 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -28.0002 -DE/DX = -0.0026 ! ! D2 D(1,2,3,7) 90.1989 -DE/DX = -0.0012 ! ! D3 D(1,2,3,8) -149.8084 -DE/DX = -0.0012 ! ! D4 D(5,2,3,4) 90.1993 -DE/DX = -0.0012 ! ! D5 D(5,2,3,7) -151.6016 -DE/DX = 0.0002 ! ! D6 D(5,2,3,8) -31.6089 -DE/DX = 0.0003 ! ! D7 D(6,2,3,4) -149.8082 -DE/DX = -0.0012 ! ! D8 D(6,2,3,7) -31.609 -DE/DX = 0.0003 ! ! D9 D(6,2,3,8) 88.3836 -DE/DX = 0.0003 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00069017 RMS(Int)= 0.00126512 Iteration 2 RMS(Cart)= 0.00000154 RMS(Int)= 0.00126512 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126512 Iteration 1 RMS(Cart)= 0.00040566 RMS(Int)= 0.00074375 Iteration 2 RMS(Cart)= 0.00023851 RMS(Int)= 0.00082895 Iteration 3 RMS(Cart)= 0.00014024 RMS(Int)= 0.00094398 Iteration 4 RMS(Cart)= 0.00008246 RMS(Int)= 0.00102679 Iteration 5 RMS(Cart)= 0.00004849 RMS(Int)= 0.00107945 Iteration 6 RMS(Cart)= 0.00002851 RMS(Int)= 0.00111158 Iteration 7 RMS(Cart)= 0.00001677 RMS(Int)= 0.00113084 Iteration 8 RMS(Cart)= 0.00000986 RMS(Int)= 0.00114228 Iteration 9 RMS(Cart)= 0.00000580 RMS(Int)= 0.00114905 Iteration 10 RMS(Cart)= 0.00000341 RMS(Int)= 0.00115305 Iteration 11 RMS(Cart)= 0.00000200 RMS(Int)= 0.00115540 Iteration 12 RMS(Cart)= 0.00000118 RMS(Int)= 0.00115678 Iteration 13 RMS(Cart)= 0.00000069 RMS(Int)= 0.00115760 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.731942 -0.253216 1.858296 2 6 0 0.004359 -0.007756 1.090130 3 6 0 1.430250 0.007758 1.660107 4 1 0 1.434155 0.253215 2.724159 5 1 0 -0.276071 0.977478 0.708912 6 1 0 -0.102084 -0.716121 0.266795 7 1 0 1.896186 -0.977478 1.577240 8 1 0 2.074908 0.716121 1.137013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092002 0.000000 3 C 2.186884 1.535669 0.000000 4 H 2.387083 2.186887 1.092003 0.000000 5 H 1.744566 1.093003 2.180977 2.740556 0.000000 6 H 1.773098 1.091325 2.193938 3.055860 1.758981 7 H 2.740549 2.180974 1.093002 1.744564 3.048696 8 H 3.055859 2.193940 1.091325 1.773098 2.403889 6 7 8 6 H 0.000000 7 H 2.403884 0.000000 8 H 2.747342 1.758983 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.0327095 19.8124308 19.7675857 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1245376937 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.73D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000142 -0.001079 -0.000354 Rot= 1.000000 0.000090 0.000000 -0.000225 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8560681710 A.U. after 6 cycles NFock= 6 Conv=0.23D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000363769 -0.003532809 -0.000794194 2 6 -0.000398964 0.005584548 0.000806778 3 6 -0.000267008 -0.005584545 0.000859374 4 1 0.000284155 0.003532576 -0.000826226 5 1 0.000000271 0.000022180 -0.000191413 6 1 -0.000013055 -0.000067658 0.000160124 7 1 0.000131868 -0.000022115 -0.000139313 8 1 -0.000101036 0.000067823 0.000124870 ------------------------------------------------------------------- Cartesian Forces: Max 0.005584548 RMS 0.001943104 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002920925 RMS 0.000862536 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 666 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01235 0.05206 0.05325 0.05442 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.16021 0.16744 Eigenvalues --- 0.28277 0.34634 0.34636 0.34636 0.34636 Eigenvalues --- 0.34637 0.356401000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.33878603D-06 EMin= 1.23462926D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00311818 RMS(Int)= 0.00000778 Iteration 2 RMS(Cart)= 0.00000760 RMS(Int)= 0.00000175 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000175 Iteration 1 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06358 -0.00001 0.00000 -0.00003 -0.00003 2.06356 R2 2.90199 0.00003 0.00000 0.00035 0.00035 2.90234 R3 2.06548 0.00009 0.00000 -0.00003 -0.00003 2.06544 R4 2.06231 -0.00008 0.00000 -0.00003 -0.00003 2.06228 R5 2.06359 -0.00001 0.00000 -0.00003 -0.00003 2.06356 R6 2.06548 0.00009 0.00000 -0.00003 -0.00003 2.06544 R7 2.06231 -0.00008 0.00000 -0.00003 -0.00003 2.06228 A1 1.94684 -0.00002 0.00000 0.00011 0.00011 1.94695 A2 1.84936 0.00101 0.00000 0.00288 0.00288 1.85223 A3 1.89551 -0.00095 0.00000 -0.00293 -0.00294 1.89258 A4 1.93754 0.00061 0.00000 0.00165 0.00165 1.93919 A5 1.95750 -0.00058 0.00000 -0.00147 -0.00147 1.95603 A6 1.87227 -0.00001 0.00000 -0.00010 -0.00009 1.87218 A7 1.94685 -0.00002 0.00000 0.00011 0.00010 1.94695 A8 1.93753 0.00061 0.00000 0.00165 0.00165 1.93919 A9 1.95750 -0.00058 0.00000 -0.00147 -0.00147 1.95603 A10 1.84935 0.00101 0.00000 0.00288 0.00288 1.85223 A11 1.89551 -0.00095 0.00000 -0.00293 -0.00294 1.89258 A12 1.87228 -0.00001 0.00000 -0.00010 -0.00009 1.87218 D1 -0.47997 -0.00292 0.00000 0.00000 0.00000 -0.47997 D2 1.57824 -0.00127 0.00000 0.00476 0.00476 1.58300 D3 -2.61071 -0.00125 0.00000 0.00479 0.00479 -2.60592 D4 1.57825 -0.00127 0.00000 0.00476 0.00476 1.58301 D5 -2.64672 0.00038 0.00000 0.00952 0.00952 -2.63720 D6 -0.55249 0.00040 0.00000 0.00955 0.00955 -0.54294 D7 -2.61071 -0.00125 0.00000 0.00479 0.00479 -2.60592 D8 -0.55249 0.00040 0.00000 0.00955 0.00955 -0.54295 D9 1.54174 0.00042 0.00000 0.00958 0.00957 1.55131 Item Value Threshold Converged? Maximum Force 0.000121 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.007447 0.001800 NO RMS Displacement 0.003118 0.001200 NO Predicted change in Energy=-3.155345D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.732605 -0.251446 1.858412 2 6 0 0.004112 -0.006600 1.090471 3 6 0 1.430193 0.006602 1.660525 4 1 0 1.434555 0.251445 2.724700 5 1 0 -0.274799 0.977380 0.704971 6 1 0 -0.103007 -0.718216 0.270053 7 1 0 1.897982 -0.977380 1.573508 8 1 0 2.073331 0.718216 1.140010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091987 0.000000 3 C 2.187109 1.535852 0.000000 4 H 2.387455 2.187112 1.091988 0.000000 5 H 1.746432 1.092986 2.182313 2.743753 0.000000 6 H 1.771201 1.091310 2.193051 3.054444 1.758895 7 H 2.743745 2.182311 1.092986 1.746430 3.049003 8 H 3.054443 2.193052 1.091309 1.771201 2.402111 6 7 8 6 H 0.000000 7 H 2.402106 0.000000 8 H 2.748928 1.758896 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.0392893 19.8049794 19.7663131 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1222938910 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.73D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000159 0.001076 0.000399 Rot= 1.000000 -0.000090 -0.000000 0.000225 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8560713362 A.U. after 6 cycles NFock= 6 Conv=0.34D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000320602 -0.003221327 -0.000719525 2 6 -0.000335525 0.004905977 0.000713251 3 6 -0.000248531 -0.004905987 0.000747853 4 1 0.000263971 0.003221097 -0.000742345 5 1 0.000000801 0.000000479 0.000000320 6 1 0.000000442 -0.000001027 0.000000954 7 1 -0.000000675 -0.000000414 -0.000000780 8 1 -0.000001084 0.000001203 0.000000271 ------------------------------------------------------------------- Cartesian Forces: Max 0.004905987 RMS 0.001724497 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002622308 RMS 0.000772088 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 666 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.17D-06 DEPred=-3.16D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.23D-02 DXNew= 5.0454D-01 6.7048D-02 Trust test= 1.00D+00 RLast= 2.23D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01230 0.05222 0.05324 0.05425 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.16021 0.16744 Eigenvalues --- 0.28277 0.34634 0.34636 0.34636 0.34636 Eigenvalues --- 0.34637 0.356411000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.22996284D-02 Quartic linear search produced a step of 0.00220. Iteration 1 RMS(Cart)= 0.00001754 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06356 -0.00000 -0.00000 -0.00000 -0.00000 2.06356 R2 2.90234 0.00000 0.00000 0.00000 0.00000 2.90234 R3 2.06544 0.00000 -0.00000 -0.00000 -0.00000 2.06544 R4 2.06228 -0.00000 -0.00000 0.00000 0.00000 2.06228 R5 2.06356 -0.00000 -0.00000 -0.00000 -0.00000 2.06356 R6 2.06544 0.00000 -0.00000 -0.00000 -0.00000 2.06544 R7 2.06228 -0.00000 -0.00000 0.00000 0.00000 2.06228 A1 1.94695 -0.00001 0.00000 -0.00003 -0.00003 1.94692 A2 1.85223 0.00090 0.00001 0.00001 0.00001 1.85225 A3 1.89258 -0.00085 -0.00001 0.00001 0.00000 1.89258 A4 1.93919 0.00047 0.00000 -0.00000 0.00000 1.93919 A5 1.95603 -0.00047 -0.00000 0.00000 -0.00000 1.95603 A6 1.87218 0.00001 -0.00000 0.00002 0.00002 1.87219 A7 1.94695 -0.00001 0.00000 -0.00003 -0.00003 1.94692 A8 1.93919 0.00047 0.00000 -0.00000 0.00000 1.93919 A9 1.95603 -0.00047 -0.00000 0.00000 -0.00000 1.95603 A10 1.85223 0.00090 0.00001 0.00001 0.00001 1.85224 A11 1.89258 -0.00085 -0.00001 0.00001 0.00000 1.89258 A12 1.87218 0.00001 -0.00000 0.00002 0.00002 1.87220 D1 -0.47997 -0.00262 0.00000 0.00000 0.00000 -0.47997 D2 1.58300 -0.00119 0.00001 -0.00001 0.00000 1.58300 D3 -2.60592 -0.00118 0.00001 0.00001 0.00002 -2.60590 D4 1.58301 -0.00119 0.00001 -0.00001 0.00000 1.58301 D5 -2.63720 0.00023 0.00002 -0.00002 -0.00000 -2.63720 D6 -0.54294 0.00025 0.00002 0.00000 0.00002 -0.54292 D7 -2.60592 -0.00118 0.00001 0.00001 0.00002 -2.60590 D8 -0.54295 0.00025 0.00002 0.00000 0.00002 -0.54293 D9 1.55131 0.00027 0.00002 0.00002 0.00004 1.55136 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000055 0.001800 YES RMS Displacement 0.000018 0.001200 YES Predicted change in Energy=-8.019902D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.092 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5359 -DE/DX = 0.0 ! ! R3 R(2,5) 1.093 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0913 -DE/DX = 0.0 ! ! R5 R(3,4) 1.092 -DE/DX = 0.0 ! ! R6 R(3,7) 1.093 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0913 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.5519 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.1252 -DE/DX = 0.0009 ! ! A3 A(1,2,6) 108.4366 -DE/DX = -0.0008 ! ! A4 A(3,2,5) 111.1073 -DE/DX = 0.0005 ! ! A5 A(3,2,6) 112.0724 -DE/DX = -0.0005 ! ! A6 A(5,2,6) 107.2679 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.5521 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.1071 -DE/DX = 0.0005 ! ! A9 A(2,3,8) 112.0725 -DE/DX = -0.0005 ! ! A10 A(4,3,7) 106.1249 -DE/DX = 0.0009 ! ! A11 A(4,3,8) 108.4366 -DE/DX = -0.0008 ! ! A12 A(7,3,8) 107.2681 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -27.5002 -DE/DX = -0.0026 ! ! D2 D(1,2,3,7) 90.6994 -DE/DX = -0.0012 ! ! D3 D(1,2,3,8) -149.3084 -DE/DX = -0.0012 ! ! D4 D(5,2,3,4) 90.6997 -DE/DX = -0.0012 ! ! D5 D(5,2,3,7) -151.1007 -DE/DX = 0.0002 ! ! D6 D(5,2,3,8) -31.1084 -DE/DX = 0.0003 ! ! D7 D(6,2,3,4) -149.3082 -DE/DX = -0.0012 ! ! D8 D(6,2,3,7) -31.1086 -DE/DX = 0.0003 ! ! D9 D(6,2,3,8) 88.8837 -DE/DX = 0.0003 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00068975 RMS(Int)= 0.00126509 Iteration 2 RMS(Cart)= 0.00000154 RMS(Int)= 0.00126509 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126509 Iteration 1 RMS(Cart)= 0.00040539 RMS(Int)= 0.00074370 Iteration 2 RMS(Cart)= 0.00023834 RMS(Int)= 0.00082889 Iteration 3 RMS(Cart)= 0.00014014 RMS(Int)= 0.00094390 Iteration 4 RMS(Cart)= 0.00008240 RMS(Int)= 0.00102669 Iteration 5 RMS(Cart)= 0.00004845 RMS(Int)= 0.00107935 Iteration 6 RMS(Cart)= 0.00002849 RMS(Int)= 0.00111147 Iteration 7 RMS(Cart)= 0.00001675 RMS(Int)= 0.00113072 Iteration 8 RMS(Cart)= 0.00000985 RMS(Int)= 0.00114216 Iteration 9 RMS(Cart)= 0.00000579 RMS(Int)= 0.00114892 Iteration 10 RMS(Cart)= 0.00000340 RMS(Int)= 0.00115292 Iteration 11 RMS(Cart)= 0.00000200 RMS(Int)= 0.00115527 Iteration 12 RMS(Cart)= 0.00000118 RMS(Int)= 0.00115665 Iteration 13 RMS(Cart)= 0.00000069 RMS(Int)= 0.00115747 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.732553 -0.248903 1.859170 2 6 0 0.004254 -0.007761 1.090144 3 6 0 1.430316 0.007763 1.660189 4 1 0 1.433995 0.248903 2.725213 5 1 0 -0.274649 0.976320 0.704895 6 1 0 -0.103387 -0.719250 0.269685 7 1 0 1.897925 -0.976320 1.573350 8 1 0 2.073860 0.719251 1.140005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091987 0.000000 3 C 2.187115 1.535853 0.000000 4 H 2.385743 2.187118 1.091988 0.000000 5 H 1.744477 1.092986 2.181191 2.744136 0.000000 6 H 1.773003 1.091310 2.194150 3.054584 1.758891 7 H 2.744129 2.181188 1.092986 1.744475 3.047473 8 H 3.054583 2.194152 1.091310 1.773003 2.402270 6 7 8 6 H 0.000000 7 H 2.402265 0.000000 8 H 2.750845 1.758892 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.0411414 19.8076915 19.7635700 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1224114793 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.73D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000139 -0.001080 -0.000348 Rot= 1.000000 0.000090 0.000000 -0.000226 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8560126676 A.U. after 6 cycles NFock= 6 Conv=0.23D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000357651 -0.003534448 -0.000779451 2 6 -0.000392998 0.005587628 0.000791774 3 6 -0.000260990 -0.005587625 0.000844393 4 1 0.000278420 0.003534201 -0.000811324 5 1 0.000000492 0.000021330 -0.000191525 6 1 -0.000013104 -0.000067108 0.000160499 7 1 0.000131789 -0.000021260 -0.000139556 8 1 -0.000101261 0.000067283 0.000125190 ------------------------------------------------------------------- Cartesian Forces: Max 0.005587628 RMS 0.001942883 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002919244 RMS 0.000862011 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 667 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01230 0.05205 0.05324 0.05441 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.16020 0.16744 Eigenvalues --- 0.28277 0.34634 0.34636 0.34636 0.34636 Eigenvalues --- 0.34637 0.356411000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.37086439D-06 EMin= 1.23002894D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00313144 RMS(Int)= 0.00000785 Iteration 2 RMS(Cart)= 0.00000766 RMS(Int)= 0.00000177 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000177 Iteration 1 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06356 -0.00001 0.00000 -0.00003 -0.00003 2.06353 R2 2.90234 0.00003 0.00000 0.00035 0.00035 2.90269 R3 2.06544 0.00009 0.00000 -0.00003 -0.00003 2.06541 R4 2.06228 -0.00008 0.00000 -0.00003 -0.00003 2.06225 R5 2.06356 -0.00001 0.00000 -0.00003 -0.00003 2.06353 R6 2.06544 0.00009 0.00000 -0.00003 -0.00003 2.06541 R7 2.06228 -0.00008 0.00000 -0.00003 -0.00003 2.06225 A1 1.94696 -0.00002 0.00000 0.00011 0.00011 1.94706 A2 1.84926 0.00101 0.00000 0.00290 0.00289 1.85215 A3 1.89540 -0.00095 0.00000 -0.00295 -0.00295 1.89245 A4 1.93762 0.00061 0.00000 0.00166 0.00166 1.93928 A5 1.95758 -0.00057 0.00000 -0.00147 -0.00147 1.95611 A6 1.87217 -0.00001 0.00000 -0.00010 -0.00009 1.87208 A7 1.94696 -0.00002 0.00000 0.00011 0.00010 1.94706 A8 1.93762 0.00061 0.00000 0.00166 0.00166 1.93928 A9 1.95759 -0.00057 0.00000 -0.00147 -0.00147 1.95611 A10 1.84925 0.00101 0.00000 0.00290 0.00289 1.85215 A11 1.89540 -0.00095 0.00000 -0.00295 -0.00295 1.89245 A12 1.87217 -0.00001 0.00000 -0.00009 -0.00009 1.87208 D1 -0.47124 -0.00292 0.00000 0.00000 0.00000 -0.47124 D2 1.58698 -0.00127 0.00000 0.00478 0.00478 1.59176 D3 -2.60198 -0.00125 0.00000 0.00481 0.00481 -2.59717 D4 1.58698 -0.00127 0.00000 0.00478 0.00478 1.59177 D5 -2.63798 0.00038 0.00000 0.00956 0.00956 -2.62842 D6 -0.54376 0.00040 0.00000 0.00959 0.00959 -0.53417 D7 -2.60198 -0.00125 0.00000 0.00481 0.00481 -2.59717 D8 -0.54376 0.00040 0.00000 0.00959 0.00959 -0.53417 D9 1.55047 0.00042 0.00000 0.00962 0.00962 1.56008 Item Value Threshold Converged? Maximum Force 0.000121 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.007476 0.001800 NO RMS Displacement 0.003131 0.001200 NO Predicted change in Energy=-3.171409D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.733211 -0.247124 1.859284 2 6 0 0.004009 -0.006599 1.090481 3 6 0 1.430261 0.006601 1.660603 4 1 0 1.434393 0.247123 2.725749 5 1 0 -0.273370 0.976203 0.700939 6 1 0 -0.104324 -0.721340 0.272965 7 1 0 1.899726 -0.976203 1.569602 8 1 0 2.072278 0.721341 1.143028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091972 0.000000 3 C 2.187341 1.536036 0.000000 4 H 2.386116 2.187344 1.091973 0.000000 5 H 1.746352 1.092969 2.182531 2.747338 0.000000 6 H 1.771098 1.091295 2.193260 3.053150 1.758804 7 H 2.747331 2.182529 1.092969 1.746350 3.047755 8 H 3.053149 2.193261 1.091294 1.771098 2.400513 6 7 8 6 H 0.000000 7 H 2.400508 0.000000 8 H 2.752442 1.758805 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.0477329 19.8002627 19.7622539 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1201619295 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.73D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000157 0.001082 0.000394 Rot= 1.000000 -0.000090 -0.000000 0.000226 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8560158489 A.U. after 6 cycles NFock= 6 Conv=0.34D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000315017 -0.003220726 -0.000705570 2 6 -0.000329904 0.004905304 0.000699313 3 6 -0.000242997 -0.004905314 0.000733884 4 1 0.000258393 0.003220482 -0.000728380 5 1 0.000000808 0.000000494 0.000000318 6 1 0.000000448 -0.000001027 0.000000950 7 1 -0.000000676 -0.000000425 -0.000000794 8 1 -0.000001089 0.000001213 0.000000278 ------------------------------------------------------------------- Cartesian Forces: Max 0.004905314 RMS 0.001723110 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002619090 RMS 0.000771112 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 667 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.18D-06 DEPred=-3.17D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.24D-02 DXNew= 5.0454D-01 6.7349D-02 Trust test= 1.00D+00 RLast= 2.24D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01225 0.05221 0.05323 0.05424 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.16020 0.16744 Eigenvalues --- 0.28277 0.34634 0.34636 0.34636 0.34636 Eigenvalues --- 0.34637 0.356421000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.22535875D-02 Quartic linear search produced a step of 0.00224. Iteration 1 RMS(Cart)= 0.00001767 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06353 -0.00000 -0.00000 -0.00000 -0.00000 2.06353 R2 2.90269 0.00000 0.00000 -0.00000 0.00000 2.90269 R3 2.06541 0.00000 -0.00000 -0.00000 -0.00000 2.06541 R4 2.06225 0.00000 -0.00000 0.00000 0.00000 2.06225 R5 2.06353 -0.00000 -0.00000 -0.00000 -0.00000 2.06353 R6 2.06541 0.00000 -0.00000 -0.00000 -0.00000 2.06541 R7 2.06225 0.00000 -0.00000 0.00000 0.00000 2.06225 A1 1.94706 -0.00001 0.00000 -0.00003 -0.00003 1.94703 A2 1.85215 0.00090 0.00001 0.00001 0.00001 1.85216 A3 1.89245 -0.00085 -0.00001 0.00001 0.00000 1.89245 A4 1.93928 0.00047 0.00000 -0.00000 0.00000 1.93929 A5 1.95611 -0.00047 -0.00000 0.00000 -0.00000 1.95611 A6 1.87208 0.00001 -0.00000 0.00002 0.00002 1.87209 A7 1.94706 -0.00001 0.00000 -0.00003 -0.00003 1.94703 A8 1.93928 0.00047 0.00000 -0.00000 0.00000 1.93928 A9 1.95611 -0.00047 -0.00000 0.00000 -0.00000 1.95611 A10 1.85215 0.00090 0.00001 0.00001 0.00001 1.85216 A11 1.89245 -0.00085 -0.00001 0.00001 0.00000 1.89245 A12 1.87208 0.00001 -0.00000 0.00002 0.00002 1.87210 D1 -0.47124 -0.00262 0.00000 0.00000 0.00000 -0.47124 D2 1.59176 -0.00119 0.00001 -0.00001 0.00000 1.59176 D3 -2.59717 -0.00118 0.00001 0.00001 0.00002 -2.59715 D4 1.59177 -0.00119 0.00001 -0.00001 0.00000 1.59177 D5 -2.62842 0.00023 0.00002 -0.00002 -0.00000 -2.62842 D6 -0.53417 0.00025 0.00002 0.00000 0.00002 -0.53414 D7 -2.59717 -0.00118 0.00001 0.00001 0.00002 -2.59715 D8 -0.53417 0.00025 0.00002 0.00000 0.00002 -0.53415 D9 1.56008 0.00027 0.00002 0.00002 0.00004 1.56013 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000056 0.001800 YES RMS Displacement 0.000018 0.001200 YES Predicted change in Energy=-8.002085D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.092 -DE/DX = 0.0 ! ! R2 R(2,3) 1.536 -DE/DX = 0.0 ! ! R3 R(2,5) 1.093 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0913 -DE/DX = 0.0 ! ! R5 R(3,4) 1.092 -DE/DX = 0.0 ! ! R6 R(3,7) 1.093 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0913 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.5584 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.1203 -DE/DX = 0.0009 ! ! A3 A(1,2,6) 108.4295 -DE/DX = -0.0008 ! ! A4 A(3,2,5) 111.1128 -DE/DX = 0.0005 ! ! A5 A(3,2,6) 112.077 -DE/DX = -0.0005 ! ! A6 A(5,2,6) 107.2622 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.5586 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.1126 -DE/DX = 0.0005 ! ! A9 A(2,3,8) 112.0771 -DE/DX = -0.0005 ! ! A10 A(4,3,7) 106.1201 -DE/DX = 0.0009 ! ! A11 A(4,3,8) 108.4295 -DE/DX = -0.0008 ! ! A12 A(7,3,8) 107.2623 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -27.0002 -DE/DX = -0.0026 ! ! D2 D(1,2,3,7) 91.2011 -DE/DX = -0.0012 ! ! D3 D(1,2,3,8) -148.8071 -DE/DX = -0.0012 ! ! D4 D(5,2,3,4) 91.2014 -DE/DX = -0.0012 ! ! D5 D(5,2,3,7) -150.5973 -DE/DX = 0.0002 ! ! D6 D(5,2,3,8) -30.6055 -DE/DX = 0.0003 ! ! D7 D(6,2,3,4) -148.8069 -DE/DX = -0.0012 ! ! D8 D(6,2,3,7) -30.6056 -DE/DX = 0.0003 ! ! D9 D(6,2,3,8) 89.3862 -DE/DX = 0.0003 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00068933 RMS(Int)= 0.00126506 Iteration 2 RMS(Cart)= 0.00000155 RMS(Int)= 0.00126505 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126505 Iteration 1 RMS(Cart)= 0.00040512 RMS(Int)= 0.00074364 Iteration 2 RMS(Cart)= 0.00023818 RMS(Int)= 0.00082883 Iteration 3 RMS(Cart)= 0.00014003 RMS(Int)= 0.00094383 Iteration 4 RMS(Cart)= 0.00008233 RMS(Int)= 0.00102660 Iteration 5 RMS(Cart)= 0.00004841 RMS(Int)= 0.00107924 Iteration 6 RMS(Cart)= 0.00002846 RMS(Int)= 0.00111135 Iteration 7 RMS(Cart)= 0.00001673 RMS(Int)= 0.00113060 Iteration 8 RMS(Cart)= 0.00000984 RMS(Int)= 0.00114203 Iteration 9 RMS(Cart)= 0.00000578 RMS(Int)= 0.00114880 Iteration 10 RMS(Cart)= 0.00000340 RMS(Int)= 0.00115279 Iteration 11 RMS(Cart)= 0.00000200 RMS(Int)= 0.00115514 Iteration 12 RMS(Cart)= 0.00000118 RMS(Int)= 0.00115652 Iteration 13 RMS(Cart)= 0.00000069 RMS(Int)= 0.00115733 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.733160 -0.244579 1.860028 2 6 0 0.004149 -0.007761 1.090160 3 6 0 1.430381 0.007763 1.660273 4 1 0 1.433843 0.244579 2.726253 5 1 0 -0.273220 0.975142 0.700866 6 1 0 -0.104700 -0.722376 0.272602 7 1 0 1.899668 -0.975142 1.569446 8 1 0 2.072801 0.722377 1.143023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091973 0.000000 3 C 2.187347 1.536037 0.000000 4 H 2.384433 2.187350 1.091974 0.000000 5 H 1.744397 1.092969 2.181409 2.747723 0.000000 6 H 1.772900 1.091295 2.194359 3.053280 1.758800 7 H 2.747715 2.181406 1.092969 1.744395 3.046224 8 H 3.053279 2.194360 1.091295 1.772900 2.400669 6 7 8 6 H 0.000000 7 H 2.400664 0.000000 8 H 2.754353 1.758801 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.0495769 19.8029285 19.7595609 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1202802053 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.73D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000137 -0.001081 -0.000342 Rot= 1.000000 0.000090 0.000000 -0.000226 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8559572558 A.U. after 6 cycles NFock= 6 Conv=0.23D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000351299 -0.003533795 -0.000764236 2 6 -0.000386756 0.005587221 0.000776306 3 6 -0.000254849 -0.005587219 0.000828887 4 1 0.000272530 0.003533536 -0.000795919 5 1 0.000000716 0.000020475 -0.000191631 6 1 -0.000013152 -0.000066555 0.000160876 7 1 0.000131702 -0.000020402 -0.000139795 8 1 -0.000101489 0.000066738 0.000125511 ------------------------------------------------------------------- Cartesian Forces: Max 0.005587221 RMS 0.001941461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002915758 RMS 0.000860956 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 668 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01225 0.05204 0.05323 0.05440 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.16019 0.16744 Eigenvalues --- 0.28277 0.34634 0.34636 0.34636 0.34636 Eigenvalues --- 0.34637 0.356421000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.40318707D-06 EMin= 1.22542182D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00314482 RMS(Int)= 0.00000792 Iteration 2 RMS(Cart)= 0.00000773 RMS(Int)= 0.00000178 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000178 Iteration 1 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06353 -0.00001 0.00000 -0.00003 -0.00003 2.06350 R2 2.90269 0.00003 0.00000 0.00035 0.00035 2.90304 R3 2.06541 0.00009 0.00000 -0.00003 -0.00003 2.06538 R4 2.06225 -0.00008 0.00000 -0.00003 -0.00003 2.06222 R5 2.06353 -0.00001 0.00000 -0.00003 -0.00003 2.06350 R6 2.06541 0.00009 0.00000 -0.00003 -0.00003 2.06538 R7 2.06225 -0.00008 0.00000 -0.00003 -0.00003 2.06222 A1 1.94707 -0.00002 0.00000 0.00011 0.00011 1.94717 A2 1.84917 0.00101 0.00000 0.00291 0.00291 1.85208 A3 1.89528 -0.00095 0.00000 -0.00296 -0.00296 1.89231 A4 1.93772 0.00061 0.00000 0.00167 0.00166 1.93938 A5 1.95766 -0.00057 0.00000 -0.00148 -0.00148 1.95619 A6 1.87207 -0.00001 0.00000 -0.00009 -0.00009 1.87198 A7 1.94707 -0.00002 0.00000 0.00011 0.00011 1.94718 A8 1.93772 0.00061 0.00000 0.00167 0.00166 1.93938 A9 1.95767 -0.00057 0.00000 -0.00148 -0.00148 1.95619 A10 1.84917 0.00101 0.00000 0.00291 0.00291 1.85208 A11 1.89528 -0.00095 0.00000 -0.00296 -0.00296 1.89231 A12 1.87207 -0.00001 0.00000 -0.00009 -0.00009 1.87198 D1 -0.46252 -0.00292 0.00000 0.00000 0.00000 -0.46252 D2 1.59573 -0.00127 0.00000 0.00480 0.00480 1.60054 D3 -2.59323 -0.00125 0.00000 0.00483 0.00483 -2.58840 D4 1.59574 -0.00127 0.00000 0.00480 0.00480 1.60054 D5 -2.62919 0.00038 0.00000 0.00960 0.00961 -2.61959 D6 -0.53498 0.00040 0.00000 0.00963 0.00963 -0.52534 D7 -2.59323 -0.00125 0.00000 0.00483 0.00483 -2.58840 D8 -0.53498 0.00040 0.00000 0.00963 0.00963 -0.52535 D9 1.55924 0.00042 0.00000 0.00966 0.00966 1.56890 Item Value Threshold Converged? Maximum Force 0.000121 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.007504 0.001800 NO RMS Displacement 0.003145 0.001200 NO Predicted change in Energy=-3.187606D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.733812 -0.242790 1.860139 2 6 0 0.003905 -0.006592 1.090493 3 6 0 1.430329 0.006594 1.660683 4 1 0 1.434239 0.242789 2.726783 5 1 0 -0.271936 0.975006 0.696895 6 1 0 -0.105652 -0.724461 0.275904 7 1 0 1.901474 -0.975006 1.565684 8 1 0 2.071214 0.724462 1.146072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091958 0.000000 3 C 2.187574 1.536221 0.000000 4 H 2.384806 2.187576 1.091958 0.000000 5 H 1.746280 1.092951 2.182753 2.750930 0.000000 6 H 1.770986 1.091280 2.193465 3.051826 1.758713 7 H 2.750923 2.182751 1.092951 1.746278 3.046482 8 H 3.051826 2.193467 1.091280 1.770986 2.398934 6 7 8 6 H 0.000000 7 H 2.398929 0.000000 8 H 2.755960 1.758715 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.0561754 19.7955259 19.7582034 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1180263962 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.72D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000155 0.001088 0.000390 Rot= 1.000000 -0.000091 -0.000000 0.000227 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8559604534 A.U. after 6 cycles NFock= 6 Conv=0.34D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000309204 -0.003217819 -0.000691162 2 6 -0.000324033 0.004901120 0.000684932 3 6 -0.000237338 -0.004901131 0.000719422 4 1 0.000252667 0.003217563 -0.000713931 5 1 0.000000815 0.000000510 0.000000315 6 1 0.000000455 -0.000001027 0.000000946 7 1 -0.000000677 -0.000000436 -0.000000808 8 1 -0.000001092 0.000001221 0.000000285 ------------------------------------------------------------------- Cartesian Forces: Max 0.004901131 RMS 0.001720514 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002614055 RMS 0.000769602 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 668 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.20D-06 DEPred=-3.19D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.26D-02 DXNew= 5.0454D-01 6.7653D-02 Trust test= 1.00D+00 RLast= 2.26D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01221 0.05220 0.05323 0.05423 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.16019 0.16744 Eigenvalues --- 0.28277 0.34634 0.34636 0.34636 0.34636 Eigenvalues --- 0.34637 0.356441000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.22075092D-02 Quartic linear search produced a step of 0.00227. Iteration 1 RMS(Cart)= 0.00001779 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06350 -0.00000 -0.00000 -0.00000 -0.00000 2.06350 R2 2.90304 -0.00000 0.00000 -0.00000 0.00000 2.90304 R3 2.06538 0.00000 -0.00000 -0.00000 -0.00000 2.06538 R4 2.06222 0.00000 -0.00000 0.00000 0.00000 2.06222 R5 2.06350 -0.00000 -0.00000 -0.00000 -0.00000 2.06350 R6 2.06538 0.00000 -0.00000 -0.00000 -0.00000 2.06538 R7 2.06222 0.00000 -0.00000 0.00000 0.00000 2.06222 A1 1.94717 -0.00001 0.00000 -0.00003 -0.00003 1.94714 A2 1.85208 0.00090 0.00001 0.00001 0.00001 1.85209 A3 1.89231 -0.00085 -0.00001 0.00001 0.00000 1.89232 A4 1.93938 0.00047 0.00000 -0.00000 0.00000 1.93939 A5 1.95619 -0.00047 -0.00000 0.00000 -0.00000 1.95618 A6 1.87198 0.00001 -0.00000 0.00002 0.00002 1.87199 A7 1.94718 -0.00001 0.00000 -0.00003 -0.00003 1.94715 A8 1.93938 0.00047 0.00000 -0.00000 0.00000 1.93938 A9 1.95619 -0.00047 -0.00000 0.00000 -0.00000 1.95619 A10 1.85208 0.00090 0.00001 0.00001 0.00001 1.85209 A11 1.89231 -0.00085 -0.00001 0.00001 0.00000 1.89232 A12 1.87198 0.00001 -0.00000 0.00002 0.00002 1.87200 D1 -0.46252 -0.00261 0.00000 0.00000 0.00000 -0.46251 D2 1.60054 -0.00119 0.00001 -0.00001 0.00000 1.60054 D3 -2.58840 -0.00117 0.00001 0.00001 0.00002 -2.58838 D4 1.60054 -0.00119 0.00001 -0.00001 0.00000 1.60054 D5 -2.61959 0.00023 0.00002 -0.00002 0.00000 -2.61959 D6 -0.52534 0.00025 0.00002 0.00000 0.00002 -0.52532 D7 -2.58840 -0.00117 0.00001 0.00001 0.00002 -2.58838 D8 -0.52535 0.00025 0.00002 0.00000 0.00002 -0.52532 D9 1.56890 0.00027 0.00002 0.00002 0.00004 1.56894 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000056 0.001800 YES RMS Displacement 0.000018 0.001200 YES Predicted change in Energy=-7.978615D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.092 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5362 -DE/DX = 0.0 ! ! R3 R(2,5) 1.093 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0913 -DE/DX = 0.0 ! ! R5 R(3,4) 1.092 -DE/DX = 0.0 ! ! R6 R(3,7) 1.093 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0913 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.5648 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.1163 -DE/DX = 0.0009 ! ! A3 A(1,2,6) 108.4216 -DE/DX = -0.0008 ! ! A4 A(3,2,5) 111.1186 -DE/DX = 0.0005 ! ! A5 A(3,2,6) 112.0812 -DE/DX = -0.0005 ! ! A6 A(5,2,6) 107.2565 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.565 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.1184 -DE/DX = 0.0005 ! ! A9 A(2,3,8) 112.0814 -DE/DX = -0.0005 ! ! A10 A(4,3,7) 106.1161 -DE/DX = 0.0009 ! ! A11 A(4,3,8) 108.4216 -DE/DX = -0.0008 ! ! A12 A(7,3,8) 107.2566 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -26.5002 -DE/DX = -0.0026 ! ! D2 D(1,2,3,7) 91.7041 -DE/DX = -0.0012 ! ! D3 D(1,2,3,8) -148.3046 -DE/DX = -0.0012 ! ! D4 D(5,2,3,4) 91.7044 -DE/DX = -0.0012 ! ! D5 D(5,2,3,7) -150.0914 -DE/DX = 0.0002 ! ! D6 D(5,2,3,8) -30.1 -DE/DX = 0.0003 ! ! D7 D(6,2,3,4) -148.3044 -DE/DX = -0.0012 ! ! D8 D(6,2,3,7) -30.1001 -DE/DX = 0.0003 ! ! D9 D(6,2,3,8) 89.8912 -DE/DX = 0.0003 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00068892 RMS(Int)= 0.00126502 Iteration 2 RMS(Cart)= 0.00000155 RMS(Int)= 0.00126502 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126502 Iteration 1 RMS(Cart)= 0.00040486 RMS(Int)= 0.00074358 Iteration 2 RMS(Cart)= 0.00023801 RMS(Int)= 0.00082877 Iteration 3 RMS(Cart)= 0.00013993 RMS(Int)= 0.00094375 Iteration 4 RMS(Cart)= 0.00008227 RMS(Int)= 0.00102651 Iteration 5 RMS(Cart)= 0.00004837 RMS(Int)= 0.00107914 Iteration 6 RMS(Cart)= 0.00002844 RMS(Int)= 0.00111124 Iteration 7 RMS(Cart)= 0.00001672 RMS(Int)= 0.00113048 Iteration 8 RMS(Cart)= 0.00000983 RMS(Int)= 0.00114191 Iteration 9 RMS(Cart)= 0.00000578 RMS(Int)= 0.00114867 Iteration 10 RMS(Cart)= 0.00000340 RMS(Int)= 0.00115266 Iteration 11 RMS(Cart)= 0.00000200 RMS(Int)= 0.00115501 Iteration 12 RMS(Cart)= 0.00000117 RMS(Int)= 0.00115639 Iteration 13 RMS(Cart)= 0.00000069 RMS(Int)= 0.00115720 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.733761 -0.240243 1.860869 2 6 0 0.004043 -0.007756 1.090177 3 6 0 1.430446 0.007757 1.660359 4 1 0 1.433699 0.240243 2.727277 5 1 0 -0.271787 0.973944 0.696825 6 1 0 -0.106024 -0.725498 0.275546 7 1 0 1.901414 -0.973945 1.565530 8 1 0 2.071731 0.725499 1.146069 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091958 0.000000 3 C 2.187580 1.536221 0.000000 4 H 2.383152 2.187582 1.091959 0.000000 5 H 1.744325 1.092951 2.181631 2.751315 0.000000 6 H 1.772788 1.091281 2.194564 3.051948 1.758710 7 H 2.751308 2.181628 1.092951 1.744324 3.044950 8 H 3.051947 2.194566 1.091280 1.772789 2.399087 6 7 8 6 H 0.000000 7 H 2.399082 0.000000 8 H 2.757865 1.758711 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.0580101 19.7981454 19.7555606 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1181452967 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.72D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000134 -0.001082 -0.000336 Rot= 1.000000 0.000090 0.000000 -0.000226 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8559019741 A.U. after 6 cycles NFock= 6 Conv=0.23D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000344723 -0.003530830 -0.000748575 2 6 -0.000380250 0.005583297 0.000760397 3 6 -0.000248598 -0.005583296 0.000812879 4 1 0.000266493 0.003530561 -0.000780034 5 1 0.000000941 0.000019616 -0.000191730 6 1 -0.000013198 -0.000065998 0.000161257 7 1 0.000131608 -0.000019539 -0.000140028 8 1 -0.000101719 0.000066189 0.000125833 ------------------------------------------------------------------- Cartesian Forces: Max 0.005583297 RMS 0.001938831 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002910455 RMS 0.000859369 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 669 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01221 0.05203 0.05322 0.05439 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.16019 0.16744 Eigenvalues --- 0.28277 0.34634 0.34636 0.34636 0.34636 Eigenvalues --- 0.34637 0.356441000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.43573568D-06 EMin= 1.22081103D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00315829 RMS(Int)= 0.00000798 Iteration 2 RMS(Cart)= 0.00000779 RMS(Int)= 0.00000180 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000180 Iteration 1 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06350 -0.00001 0.00000 -0.00003 -0.00003 2.06347 R2 2.90304 0.00003 0.00000 0.00035 0.00035 2.90339 R3 2.06538 0.00009 0.00000 -0.00003 -0.00003 2.06534 R4 2.06222 -0.00008 0.00000 -0.00003 -0.00003 2.06219 R5 2.06350 -0.00001 0.00000 -0.00003 -0.00003 2.06348 R6 2.06538 0.00009 0.00000 -0.00003 -0.00003 2.06534 R7 2.06222 -0.00008 0.00000 -0.00003 -0.00003 2.06219 A1 1.94718 -0.00002 0.00000 0.00011 0.00011 1.94729 A2 1.84910 0.00101 0.00000 0.00292 0.00292 1.85202 A3 1.89514 -0.00095 0.00000 -0.00297 -0.00298 1.89216 A4 1.93782 0.00061 0.00000 0.00167 0.00167 1.93949 A5 1.95774 -0.00057 0.00000 -0.00148 -0.00148 1.95626 A6 1.87197 -0.00001 0.00000 -0.00009 -0.00009 1.87188 A7 1.94718 -0.00002 0.00000 0.00011 0.00011 1.94729 A8 1.93782 0.00061 0.00000 0.00167 0.00167 1.93949 A9 1.95774 -0.00057 0.00000 -0.00148 -0.00148 1.95626 A10 1.84910 0.00101 0.00000 0.00292 0.00292 1.85202 A11 1.89514 -0.00095 0.00000 -0.00297 -0.00298 1.89216 A12 1.87198 -0.00001 0.00000 -0.00009 -0.00009 1.87188 D1 -0.45379 -0.00291 0.00000 0.00000 0.00000 -0.45379 D2 1.60451 -0.00127 0.00000 0.00482 0.00483 1.60934 D3 -2.58446 -0.00125 0.00000 0.00485 0.00485 -2.57961 D4 1.60452 -0.00127 0.00000 0.00482 0.00483 1.60934 D5 -2.62037 0.00038 0.00000 0.00965 0.00965 -2.61072 D6 -0.52616 0.00040 0.00000 0.00968 0.00968 -0.51648 D7 -2.58446 -0.00125 0.00000 0.00485 0.00485 -2.57961 D8 -0.52616 0.00040 0.00000 0.00968 0.00968 -0.51648 D9 1.56805 0.00042 0.00000 0.00971 0.00971 1.57776 Item Value Threshold Converged? Maximum Force 0.000121 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.007533 0.001800 NO RMS Displacement 0.003158 0.001200 NO Predicted change in Energy=-3.203926D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.734408 -0.238444 1.860977 2 6 0 0.003801 -0.006581 1.090505 3 6 0 1.430396 0.006583 1.660764 4 1 0 1.434092 0.238444 2.727801 5 1 0 -0.270495 0.973790 0.692839 6 1 0 -0.106990 -0.727578 0.278870 7 1 0 1.903226 -0.973790 1.561752 8 1 0 2.070139 0.727578 1.149143 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091943 0.000000 3 C 2.187807 1.536405 0.000000 4 H 2.383526 2.187809 1.091944 0.000000 5 H 1.746217 1.092933 2.182979 2.754527 0.000000 6 H 1.770866 1.091266 2.193667 3.050474 1.758623 7 H 2.754520 2.182976 1.092933 1.746215 3.045183 8 H 3.050474 2.193668 1.091266 1.770867 2.397374 6 7 8 6 H 0.000000 7 H 2.397369 0.000000 8 H 2.759482 1.758624 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.0646111 19.7907726 19.7541640 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1158887419 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.72D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000154 0.001094 0.000385 Rot= 1.000000 -0.000091 -0.000000 0.000228 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8559051881 A.U. after 6 cycles NFock= 6 Conv=0.34D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000303173 -0.003212587 -0.000676325 2 6 -0.000317923 0.004893395 0.000670133 3 6 -0.000231564 -0.004893406 0.000704492 4 1 0.000246802 0.003212320 -0.000699021 5 1 0.000000822 0.000000525 0.000000310 6 1 0.000000461 -0.000001027 0.000000940 7 1 -0.000000677 -0.000000447 -0.000000820 8 1 -0.000001095 0.000001227 0.000000291 ------------------------------------------------------------------- Cartesian Forces: Max 0.004893406 RMS 0.001716700 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002607194 RMS 0.000767553 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 669 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.21D-06 DEPred=-3.20D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.27D-02 DXNew= 5.0454D-01 6.7960D-02 Trust test= 1.00D+00 RLast= 2.27D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01216 0.05220 0.05322 0.05422 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.16019 0.16744 Eigenvalues --- 0.28277 0.34634 0.34636 0.34636 0.34636 Eigenvalues --- 0.34637 0.356451000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.21614246D-02 Quartic linear search produced a step of 0.00231. Iteration 1 RMS(Cart)= 0.00001790 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06347 -0.00000 -0.00000 -0.00000 -0.00000 2.06347 R2 2.90339 -0.00000 0.00000 -0.00000 0.00000 2.90339 R3 2.06534 0.00000 -0.00000 -0.00000 -0.00000 2.06534 R4 2.06219 0.00000 -0.00000 0.00000 0.00000 2.06220 R5 2.06348 -0.00000 -0.00000 -0.00000 -0.00000 2.06347 R6 2.06534 0.00000 -0.00000 -0.00000 -0.00000 2.06534 R7 2.06219 0.00000 -0.00000 0.00000 0.00000 2.06219 A1 1.94729 -0.00001 0.00000 -0.00003 -0.00003 1.94726 A2 1.85202 0.00089 0.00001 0.00001 0.00001 1.85204 A3 1.89216 -0.00084 -0.00001 0.00001 0.00000 1.89216 A4 1.93949 0.00047 0.00000 -0.00000 0.00000 1.93949 A5 1.95626 -0.00046 -0.00000 0.00000 -0.00000 1.95625 A6 1.87188 0.00001 -0.00000 0.00002 0.00002 1.87190 A7 1.94729 -0.00001 0.00000 -0.00003 -0.00003 1.94726 A8 1.93949 0.00047 0.00000 -0.00000 0.00000 1.93949 A9 1.95626 -0.00046 -0.00000 0.00000 -0.00000 1.95626 A10 1.85202 0.00089 0.00001 0.00001 0.00001 1.85203 A11 1.89216 -0.00084 -0.00001 0.00001 0.00000 1.89216 A12 1.87188 0.00001 -0.00000 0.00002 0.00002 1.87190 D1 -0.45379 -0.00261 0.00000 0.00000 0.00000 -0.45379 D2 1.60934 -0.00119 0.00001 -0.00001 0.00000 1.60934 D3 -2.57961 -0.00117 0.00001 0.00001 0.00002 -2.57959 D4 1.60934 -0.00119 0.00001 -0.00001 0.00000 1.60934 D5 -2.61072 0.00023 0.00002 -0.00002 0.00000 -2.61072 D6 -0.51648 0.00025 0.00002 0.00000 0.00002 -0.51646 D7 -2.57961 -0.00117 0.00001 0.00001 0.00002 -2.57958 D8 -0.51648 0.00025 0.00002 0.00000 0.00002 -0.51646 D9 1.57776 0.00027 0.00002 0.00002 0.00004 1.57780 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000056 0.001800 YES RMS Displacement 0.000018 0.001200 YES Predicted change in Energy=-7.949484D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0919 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5364 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0929 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0913 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0919 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0929 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0913 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.5713 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.1131 -DE/DX = 0.0009 ! ! A3 A(1,2,6) 108.4129 -DE/DX = -0.0008 ! ! A4 A(3,2,5) 111.1247 -DE/DX = 0.0005 ! ! A5 A(3,2,6) 112.0852 -DE/DX = -0.0005 ! ! A6 A(5,2,6) 107.2508 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.5714 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.1244 -DE/DX = 0.0005 ! ! A9 A(2,3,8) 112.0853 -DE/DX = -0.0005 ! ! A10 A(4,3,7) 106.1129 -DE/DX = 0.0009 ! ! A11 A(4,3,8) 108.4129 -DE/DX = -0.0008 ! ! A12 A(7,3,8) 107.2509 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -26.0002 -DE/DX = -0.0026 ! ! D2 D(1,2,3,7) 92.2082 -DE/DX = -0.0012 ! ! D3 D(1,2,3,8) -147.8008 -DE/DX = -0.0012 ! ! D4 D(5,2,3,4) 92.2085 -DE/DX = -0.0012 ! ! D5 D(5,2,3,7) -149.583 -DE/DX = 0.0002 ! ! D6 D(5,2,3,8) -29.592 -DE/DX = 0.0002 ! ! D7 D(6,2,3,4) -147.8006 -DE/DX = -0.0012 ! ! D8 D(6,2,3,7) -29.5922 -DE/DX = 0.0002 ! ! D9 D(6,2,3,8) 90.3988 -DE/DX = 0.0003 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00068852 RMS(Int)= 0.00126499 Iteration 2 RMS(Cart)= 0.00000155 RMS(Int)= 0.00126499 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126499 Iteration 1 RMS(Cart)= 0.00040461 RMS(Int)= 0.00074352 Iteration 2 RMS(Cart)= 0.00023785 RMS(Int)= 0.00082870 Iteration 3 RMS(Cart)= 0.00013982 RMS(Int)= 0.00094368 Iteration 4 RMS(Cart)= 0.00008220 RMS(Int)= 0.00102642 Iteration 5 RMS(Cart)= 0.00004833 RMS(Int)= 0.00107904 Iteration 6 RMS(Cart)= 0.00002841 RMS(Int)= 0.00111113 Iteration 7 RMS(Cart)= 0.00001670 RMS(Int)= 0.00113036 Iteration 8 RMS(Cart)= 0.00000982 RMS(Int)= 0.00114179 Iteration 9 RMS(Cart)= 0.00000577 RMS(Int)= 0.00114854 Iteration 10 RMS(Cart)= 0.00000339 RMS(Int)= 0.00115253 Iteration 11 RMS(Cart)= 0.00000200 RMS(Int)= 0.00115488 Iteration 12 RMS(Cart)= 0.00000117 RMS(Int)= 0.00115626 Iteration 13 RMS(Cart)= 0.00000069 RMS(Int)= 0.00115707 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.734358 -0.235895 1.861694 2 6 0 0.003936 -0.007745 1.090195 3 6 0 1.430511 0.007747 1.660446 4 1 0 1.433562 0.235895 2.728286 5 1 0 -0.270347 0.972727 0.692772 6 1 0 -0.107357 -0.728616 0.278517 7 1 0 1.903165 -0.972727 1.561601 8 1 0 2.070649 0.728617 1.149140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091944 0.000000 3 C 2.187812 1.536406 0.000000 4 H 2.381900 2.187815 1.091944 0.000000 5 H 1.744263 1.092933 2.181856 2.754913 0.000000 6 H 1.772668 1.091267 2.194766 3.050587 1.758619 7 H 2.754906 2.181854 1.092933 1.744261 3.043651 8 H 3.050587 2.194767 1.091266 1.772669 2.397524 6 7 8 6 H 0.000000 7 H 2.397519 0.000000 8 H 2.761381 1.758621 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.0664353 19.7933457 19.7515715 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1160082054 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.72D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000132 -0.001083 -0.000329 Rot= 1.000000 0.000090 0.000000 -0.000226 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8558468613 A.U. after 6 cycles NFock= 6 Conv=0.23D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000337931 -0.003525534 -0.000732491 2 6 -0.000373488 0.005575825 0.000744073 3 6 -0.000242246 -0.005575826 0.000796394 4 1 0.000260322 0.003525256 -0.000763695 5 1 0.000001170 0.000018752 -0.000191822 6 1 -0.000013243 -0.000065438 0.000161641 7 1 0.000131507 -0.000018671 -0.000140256 8 1 -0.000101952 0.000065635 0.000126156 ------------------------------------------------------------------- Cartesian Forces: Max 0.005575826 RMS 0.001934984 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002903327 RMS 0.000857245 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 670 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01216 0.05202 0.05321 0.05438 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.16018 0.16744 Eigenvalues --- 0.28277 0.34634 0.34636 0.34636 0.34636 Eigenvalues --- 0.34637 0.356451000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.46849176D-06 EMin= 1.21619967D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00317186 RMS(Int)= 0.00000805 Iteration 2 RMS(Cart)= 0.00000786 RMS(Int)= 0.00000181 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000181 Iteration 1 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06347 -0.00001 0.00000 -0.00003 -0.00003 2.06345 R2 2.90339 0.00003 0.00000 0.00035 0.00035 2.90373 R3 2.06534 0.00009 0.00000 -0.00004 -0.00004 2.06531 R4 2.06220 -0.00008 0.00000 -0.00003 -0.00003 2.06217 R5 2.06348 -0.00001 0.00000 -0.00003 -0.00003 2.06345 R6 2.06534 0.00009 0.00000 -0.00004 -0.00004 2.06531 R7 2.06219 -0.00008 0.00000 -0.00003 -0.00003 2.06217 A1 1.94729 -0.00002 0.00000 0.00011 0.00011 1.94740 A2 1.84905 0.00101 0.00000 0.00294 0.00293 1.85198 A3 1.89499 -0.00095 0.00000 -0.00299 -0.00299 1.89200 A4 1.93793 0.00060 0.00000 0.00168 0.00168 1.93960 A5 1.95781 -0.00057 0.00000 -0.00149 -0.00149 1.95632 A6 1.87187 -0.00001 0.00000 -0.00009 -0.00009 1.87178 A7 1.94730 -0.00002 0.00000 0.00011 0.00010 1.94740 A8 1.93792 0.00060 0.00000 0.00168 0.00168 1.93960 A9 1.95781 -0.00057 0.00000 -0.00149 -0.00149 1.95632 A10 1.84905 0.00101 0.00000 0.00294 0.00293 1.85198 A11 1.89499 -0.00095 0.00000 -0.00299 -0.00299 1.89200 A12 1.87188 -0.00001 0.00000 -0.00009 -0.00009 1.87178 D1 -0.44506 -0.00290 0.00000 0.00000 0.00000 -0.44506 D2 1.61331 -0.00126 0.00000 0.00485 0.00485 1.61816 D3 -2.57567 -0.00124 0.00000 0.00488 0.00488 -2.57079 D4 1.61332 -0.00126 0.00000 0.00485 0.00485 1.61816 D5 -2.61149 0.00038 0.00000 0.00969 0.00969 -2.60180 D6 -0.51729 0.00040 0.00000 0.00972 0.00972 -0.50757 D7 -2.57567 -0.00124 0.00000 0.00488 0.00488 -2.57079 D8 -0.51729 0.00040 0.00000 0.00972 0.00972 -0.50757 D9 1.57691 0.00042 0.00000 0.00975 0.00975 1.58666 Item Value Threshold Converged? Maximum Force 0.000121 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.007562 0.001800 NO RMS Displacement 0.003172 0.001200 NO Predicted change in Energy=-3.220360D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.734998 -0.234087 1.861799 2 6 0 0.003695 -0.006564 1.090519 3 6 0 1.430462 0.006566 1.660846 4 1 0 1.433953 0.234087 2.728803 5 1 0 -0.269048 0.972553 0.688771 6 1 0 -0.108338 -0.730690 0.281864 7 1 0 1.904983 -0.972553 1.557807 8 1 0 2.069052 0.730691 1.152241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091929 0.000000 3 C 2.188039 1.536590 0.000000 4 H 2.382275 2.188042 1.091930 0.000000 5 H 1.746163 1.092914 2.183209 2.758130 0.000000 6 H 1.770738 1.091253 2.193865 3.049093 1.758533 7 H 2.758123 2.183206 1.092914 1.746162 3.043858 8 H 3.049093 2.193867 1.091253 1.770738 2.395833 6 7 8 6 H 0.000000 7 H 2.395828 0.000000 8 H 2.763009 1.758534 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.0730340 19.7860066 19.7501381 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1137504459 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.72D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000152 0.001099 0.000380 Rot= 1.000000 -0.000092 -0.000000 0.000230 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8558500918 A.U. after 6 cycles NFock= 6 Conv=0.34D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000296934 -0.003205012 -0.000661086 2 6 -0.000311583 0.004882102 0.000654939 3 6 -0.000225686 -0.004882112 0.000689119 4 1 0.000240811 0.003204736 -0.000683676 5 1 0.000000830 0.000000540 0.000000304 6 1 0.000000466 -0.000001026 0.000000934 7 1 -0.000000677 -0.000000459 -0.000000831 8 1 -0.000001096 0.000001232 0.000000297 ------------------------------------------------------------------- Cartesian Forces: Max 0.004882112 RMS 0.001711661 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002598496 RMS 0.000764965 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 670 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.23D-06 DEPred=-3.22D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.28D-02 DXNew= 5.0454D-01 6.8268D-02 Trust test= 1.00D+00 RLast= 2.28D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01212 0.05219 0.05321 0.05420 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.16018 0.16744 Eigenvalues --- 0.28277 0.34634 0.34636 0.34636 0.34636 Eigenvalues --- 0.34637 0.356461000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.21153660D-02 Quartic linear search produced a step of 0.00234. Iteration 1 RMS(Cart)= 0.00001801 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06345 -0.00000 -0.00000 -0.00000 -0.00000 2.06345 R2 2.90373 -0.00000 0.00000 -0.00000 0.00000 2.90374 R3 2.06531 0.00000 -0.00000 -0.00000 -0.00000 2.06531 R4 2.06217 0.00000 -0.00000 0.00000 0.00000 2.06217 R5 2.06345 -0.00000 -0.00000 -0.00000 -0.00000 2.06345 R6 2.06531 0.00000 -0.00000 -0.00000 -0.00000 2.06531 R7 2.06217 0.00000 -0.00000 0.00000 0.00000 2.06217 A1 1.94740 -0.00001 0.00000 -0.00003 -0.00003 1.94737 A2 1.85198 0.00089 0.00001 0.00001 0.00001 1.85200 A3 1.89200 -0.00084 -0.00001 0.00001 0.00000 1.89200 A4 1.93960 0.00047 0.00000 -0.00000 0.00000 1.93961 A5 1.95632 -0.00046 -0.00000 0.00000 -0.00000 1.95632 A6 1.87178 0.00001 -0.00000 0.00002 0.00002 1.87180 A7 1.94740 -0.00001 0.00000 -0.00003 -0.00003 1.94737 A8 1.93960 0.00047 0.00000 -0.00000 0.00000 1.93960 A9 1.95632 -0.00046 -0.00000 0.00000 -0.00000 1.95632 A10 1.85198 0.00089 0.00001 0.00001 0.00001 1.85199 A11 1.89200 -0.00084 -0.00001 0.00001 0.00000 1.89200 A12 1.87178 0.00001 -0.00000 0.00002 0.00002 1.87180 D1 -0.44506 -0.00260 0.00000 0.00000 0.00000 -0.44506 D2 1.61816 -0.00118 0.00001 -0.00001 0.00000 1.61816 D3 -2.57079 -0.00117 0.00001 0.00001 0.00002 -2.57077 D4 1.61816 -0.00118 0.00001 -0.00001 0.00000 1.61817 D5 -2.60180 0.00023 0.00002 -0.00002 0.00000 -2.60180 D6 -0.50757 0.00025 0.00002 0.00000 0.00002 -0.50754 D7 -2.57079 -0.00117 0.00001 0.00001 0.00002 -2.57077 D8 -0.50757 0.00025 0.00002 0.00000 0.00002 -0.50755 D9 1.58666 0.00027 0.00002 0.00002 0.00005 1.58671 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000056 0.001800 YES RMS Displacement 0.000018 0.001200 YES Predicted change in Energy=-7.914689D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0919 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5366 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0929 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0913 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0919 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0929 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0913 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.5777 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.1108 -DE/DX = 0.0009 ! ! A3 A(1,2,6) 108.4034 -DE/DX = -0.0008 ! ! A4 A(3,2,5) 111.1311 -DE/DX = 0.0005 ! ! A5 A(3,2,6) 112.0888 -DE/DX = -0.0005 ! ! A6 A(5,2,6) 107.2451 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.5778 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.1309 -DE/DX = 0.0005 ! ! A9 A(2,3,8) 112.0889 -DE/DX = -0.0005 ! ! A10 A(4,3,7) 106.1106 -DE/DX = 0.0009 ! ! A11 A(4,3,8) 108.4034 -DE/DX = -0.0008 ! ! A12 A(7,3,8) 107.2453 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -25.5002 -DE/DX = -0.0026 ! ! D2 D(1,2,3,7) 92.7137 -DE/DX = -0.0012 ! ! D3 D(1,2,3,8) -147.2957 -DE/DX = -0.0012 ! ! D4 D(5,2,3,4) 92.714 -DE/DX = -0.0012 ! ! D5 D(5,2,3,7) -149.0722 -DE/DX = 0.0002 ! ! D6 D(5,2,3,8) -29.0815 -DE/DX = 0.0002 ! ! D7 D(6,2,3,4) -147.2955 -DE/DX = -0.0012 ! ! D8 D(6,2,3,7) -29.0816 -DE/DX = 0.0002 ! ! D9 D(6,2,3,8) 90.909 -DE/DX = 0.0003 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00068812 RMS(Int)= 0.00126496 Iteration 2 RMS(Cart)= 0.00000155 RMS(Int)= 0.00126496 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126496 Iteration 1 RMS(Cart)= 0.00040435 RMS(Int)= 0.00074347 Iteration 2 RMS(Cart)= 0.00023769 RMS(Int)= 0.00082864 Iteration 3 RMS(Cart)= 0.00013972 RMS(Int)= 0.00094360 Iteration 4 RMS(Cart)= 0.00008214 RMS(Int)= 0.00102633 Iteration 5 RMS(Cart)= 0.00004829 RMS(Int)= 0.00107894 Iteration 6 RMS(Cart)= 0.00002839 RMS(Int)= 0.00111102 Iteration 7 RMS(Cart)= 0.00001669 RMS(Int)= 0.00113025 Iteration 8 RMS(Cart)= 0.00000981 RMS(Int)= 0.00114167 Iteration 9 RMS(Cart)= 0.00000577 RMS(Int)= 0.00114842 Iteration 10 RMS(Cart)= 0.00000339 RMS(Int)= 0.00115240 Iteration 11 RMS(Cart)= 0.00000199 RMS(Int)= 0.00115475 Iteration 12 RMS(Cart)= 0.00000117 RMS(Int)= 0.00115613 Iteration 13 RMS(Cart)= 0.00000069 RMS(Int)= 0.00115694 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.734950 -0.231536 1.862502 2 6 0 0.003828 -0.007729 1.090215 3 6 0 1.430576 0.007731 1.660534 4 1 0 1.433434 0.231536 2.729279 5 1 0 -0.268901 0.971490 0.688707 6 1 0 -0.108701 -0.731730 0.281516 7 1 0 1.904920 -0.971490 1.557659 8 1 0 2.069555 0.731730 1.152239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091929 0.000000 3 C 2.188045 1.536591 0.000000 4 H 2.380677 2.188047 1.091930 0.000000 5 H 1.744210 1.092914 2.182086 2.758516 0.000000 6 H 1.772540 1.091253 2.194964 3.049197 1.758529 7 H 2.758509 2.182083 1.092914 1.744208 3.042325 8 H 3.049197 2.194966 1.091253 1.772540 2.395980 6 7 8 6 H 0.000000 7 H 2.395975 0.000000 8 H 2.764900 1.758530 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.0748465 19.7885331 19.7475962 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1138704094 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.72D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000129 -0.001084 -0.000323 Rot= 1.000000 0.000090 0.000000 -0.000226 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8557919564 A.U. after 6 cycles NFock= 6 Conv=0.23D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000330934 -0.003517889 -0.000716010 2 6 -0.000366479 0.005564778 0.000727358 3 6 -0.000235804 -0.005564781 0.000779457 4 1 0.000254025 0.003517606 -0.000746927 5 1 0.000001400 0.000017884 -0.000191909 6 1 -0.000013286 -0.000064875 0.000162028 7 1 0.000131399 -0.000017800 -0.000140477 8 1 -0.000102188 0.000065077 0.000126479 ------------------------------------------------------------------- Cartesian Forces: Max 0.005564781 RMS 0.001929913 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002894364 RMS 0.000854584 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 671 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01212 0.05202 0.05320 0.05436 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.16017 0.16744 Eigenvalues --- 0.28277 0.34634 0.34636 0.34636 0.34636 Eigenvalues --- 0.34637 0.356461000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.50143576D-06 EMin= 1.21159099D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00318552 RMS(Int)= 0.00000812 Iteration 2 RMS(Cart)= 0.00000792 RMS(Int)= 0.00000183 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000183 Iteration 1 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06345 -0.00001 0.00000 -0.00003 -0.00003 2.06342 R2 2.90374 0.00003 0.00000 0.00035 0.00035 2.90408 R3 2.06531 0.00009 0.00000 -0.00004 -0.00004 2.06527 R4 2.06217 -0.00008 0.00000 -0.00002 -0.00002 2.06214 R5 2.06345 -0.00001 0.00000 -0.00003 -0.00003 2.06342 R6 2.06531 0.00009 0.00000 -0.00004 -0.00004 2.06527 R7 2.06217 -0.00008 0.00000 -0.00002 -0.00002 2.06214 A1 1.94740 -0.00002 0.00000 0.00011 0.00011 1.94751 A2 1.84901 0.00100 0.00000 0.00295 0.00295 1.85196 A3 1.89482 -0.00095 0.00000 -0.00300 -0.00300 1.89182 A4 1.93804 0.00060 0.00000 0.00168 0.00168 1.93972 A5 1.95787 -0.00057 0.00000 -0.00149 -0.00150 1.95637 A6 1.87177 -0.00001 0.00000 -0.00009 -0.00009 1.87168 A7 1.94741 -0.00002 0.00000 0.00011 0.00010 1.94751 A8 1.93804 0.00060 0.00000 0.00168 0.00168 1.93972 A9 1.95787 -0.00057 0.00000 -0.00149 -0.00150 1.95638 A10 1.84901 0.00100 0.00000 0.00295 0.00295 1.85195 A11 1.89482 -0.00095 0.00000 -0.00300 -0.00300 1.89182 A12 1.87178 -0.00001 0.00000 -0.00009 -0.00009 1.87168 D1 -0.43634 -0.00289 0.00000 0.00000 0.00000 -0.43634 D2 1.62213 -0.00126 0.00000 0.00487 0.00487 1.62700 D3 -2.56685 -0.00124 0.00000 0.00490 0.00490 -2.56196 D4 1.62214 -0.00126 0.00000 0.00487 0.00487 1.62701 D5 -2.60258 0.00038 0.00000 0.00973 0.00974 -2.59284 D6 -0.50838 0.00040 0.00000 0.00977 0.00977 -0.49861 D7 -2.56685 -0.00124 0.00000 0.00490 0.00490 -2.56195 D8 -0.50838 0.00040 0.00000 0.00977 0.00977 -0.49862 D9 1.58582 0.00042 0.00000 0.00980 0.00979 1.59561 Item Value Threshold Converged? Maximum Force 0.000122 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.007590 0.001800 NO RMS Displacement 0.003185 0.001200 NO Predicted change in Energy=-3.236898D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.735584 -0.229718 1.862605 2 6 0 0.003590 -0.006542 1.090534 3 6 0 1.430529 0.006544 1.660930 4 1 0 1.433822 0.229718 2.729790 5 1 0 -0.267596 0.971296 0.684690 6 1 0 -0.109696 -0.733798 0.284885 7 1 0 1.906743 -0.971296 1.553850 8 1 0 2.067953 0.733798 1.155366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091915 0.000000 3 C 2.188272 1.536775 0.000000 4 H 2.381053 2.188274 1.091915 0.000000 5 H 1.746119 1.092894 2.183442 2.761737 0.000000 6 H 1.770601 1.091240 2.194060 3.047683 1.758442 7 H 2.761731 2.183439 1.092894 1.746117 3.042507 8 H 3.047682 2.194061 1.091240 1.770602 2.394312 6 7 8 6 H 0.000000 7 H 2.394306 0.000000 8 H 2.766538 1.758444 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.0814383 19.7812314 19.7461282 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1116130135 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.72D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000150 0.001105 0.000375 Rot= 1.000000 -0.000092 -0.000000 0.000231 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8557952035 A.U. after 5 cycles NFock= 5 Conv=0.99D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000290501 -0.003195081 -0.000645475 2 6 -0.000305003 0.004867218 0.000639357 3 6 -0.000219714 -0.004867228 0.000673299 4 1 0.000234703 0.003194798 -0.000667928 5 1 0.000000842 0.000000529 0.000000306 6 1 0.000000472 -0.000001000 0.000000955 7 1 -0.000000686 -0.000000445 -0.000000835 8 1 -0.000001114 0.000001208 0.000000321 ------------------------------------------------------------------- Cartesian Forces: Max 0.004867228 RMS 0.001705392 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002587956 RMS 0.000761835 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 671 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.25D-06 DEPred=-3.24D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.29D-02 DXNew= 5.0454D-01 6.8579D-02 Trust test= 1.00D+00 RLast= 2.29D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01207 0.05218 0.05320 0.05419 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.16018 0.16744 Eigenvalues --- 0.28277 0.34634 0.34636 0.34636 0.34636 Eigenvalues --- 0.34637 0.356471000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.20694752D-02 Quartic linear search produced a step of 0.00237. Iteration 1 RMS(Cart)= 0.00001810 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06342 -0.00000 -0.00000 -0.00000 -0.00000 2.06342 R2 2.90408 -0.00000 0.00000 -0.00000 -0.00000 2.90408 R3 2.06527 0.00000 -0.00000 -0.00000 -0.00000 2.06527 R4 2.06214 -0.00000 -0.00000 0.00000 0.00000 2.06215 R5 2.06342 -0.00000 -0.00000 -0.00000 -0.00000 2.06342 R6 2.06527 0.00000 -0.00000 -0.00000 -0.00000 2.06527 R7 2.06214 0.00000 -0.00000 0.00000 0.00000 2.06214 A1 1.94751 -0.00001 0.00000 -0.00003 -0.00003 1.94748 A2 1.85196 0.00089 0.00001 0.00001 0.00001 1.85197 A3 1.89182 -0.00084 -0.00001 0.00001 0.00000 1.89182 A4 1.93972 0.00046 0.00000 -0.00000 0.00000 1.93972 A5 1.95637 -0.00046 -0.00000 0.00000 -0.00000 1.95637 A6 1.87168 0.00001 -0.00000 0.00002 0.00002 1.87170 A7 1.94751 -0.00001 0.00000 -0.00003 -0.00003 1.94748 A8 1.93972 0.00046 0.00000 -0.00000 0.00000 1.93972 A9 1.95638 -0.00046 -0.00000 0.00000 -0.00000 1.95637 A10 1.85195 0.00089 0.00001 0.00001 0.00001 1.85197 A11 1.89182 -0.00084 -0.00001 0.00001 0.00000 1.89182 A12 1.87168 0.00001 -0.00000 0.00002 0.00002 1.87170 D1 -0.43634 -0.00259 0.00000 0.00000 0.00000 -0.43633 D2 1.62700 -0.00118 0.00001 -0.00001 0.00000 1.62700 D3 -2.56196 -0.00116 0.00001 0.00001 0.00002 -2.56193 D4 1.62701 -0.00118 0.00001 -0.00001 0.00000 1.62701 D5 -2.59284 0.00023 0.00002 -0.00002 0.00000 -2.59284 D6 -0.49861 0.00025 0.00002 0.00000 0.00002 -0.49859 D7 -2.56195 -0.00116 0.00001 0.00001 0.00002 -2.56193 D8 -0.49862 0.00025 0.00002 0.00000 0.00002 -0.49859 D9 1.59561 0.00026 0.00002 0.00002 0.00005 1.59566 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000056 0.001800 YES RMS Displacement 0.000018 0.001200 YES Predicted change in Energy=-7.874493D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0919 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5368 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0929 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0912 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0919 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0929 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0912 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.5841 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.1092 -DE/DX = 0.0009 ! ! A3 A(1,2,6) 108.3931 -DE/DX = -0.0008 ! ! A4 A(3,2,5) 111.1378 -DE/DX = 0.0005 ! ! A5 A(3,2,6) 112.092 -DE/DX = -0.0005 ! ! A6 A(5,2,6) 107.2395 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.5842 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.1376 -DE/DX = 0.0005 ! ! A9 A(2,3,8) 112.0921 -DE/DX = -0.0005 ! ! A10 A(4,3,7) 106.1091 -DE/DX = 0.0009 ! ! A11 A(4,3,8) 108.3931 -DE/DX = -0.0008 ! ! A12 A(7,3,8) 107.2396 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -25.0002 -DE/DX = -0.0026 ! ! D2 D(1,2,3,7) 93.2204 -DE/DX = -0.0012 ! ! D3 D(1,2,3,8) -146.7893 -DE/DX = -0.0012 ! ! D4 D(5,2,3,4) 93.2207 -DE/DX = -0.0012 ! ! D5 D(5,2,3,7) -148.5588 -DE/DX = 0.0002 ! ! D6 D(5,2,3,8) -28.5684 -DE/DX = 0.0002 ! ! D7 D(6,2,3,4) -146.7891 -DE/DX = -0.0012 ! ! D8 D(6,2,3,7) -28.5686 -DE/DX = 0.0002 ! ! D9 D(6,2,3,8) 91.4218 -DE/DX = 0.0003 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00068773 RMS(Int)= 0.00126492 Iteration 2 RMS(Cart)= 0.00000155 RMS(Int)= 0.00126492 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126492 Iteration 1 RMS(Cart)= 0.00040411 RMS(Int)= 0.00074341 Iteration 2 RMS(Cart)= 0.00023753 RMS(Int)= 0.00082858 Iteration 3 RMS(Cart)= 0.00013962 RMS(Int)= 0.00094353 Iteration 4 RMS(Cart)= 0.00008207 RMS(Int)= 0.00102624 Iteration 5 RMS(Cart)= 0.00004825 RMS(Int)= 0.00107883 Iteration 6 RMS(Cart)= 0.00002836 RMS(Int)= 0.00111091 Iteration 7 RMS(Cart)= 0.00001667 RMS(Int)= 0.00113013 Iteration 8 RMS(Cart)= 0.00000980 RMS(Int)= 0.00114155 Iteration 9 RMS(Cart)= 0.00000576 RMS(Int)= 0.00114830 Iteration 10 RMS(Cart)= 0.00000339 RMS(Int)= 0.00115228 Iteration 11 RMS(Cart)= 0.00000199 RMS(Int)= 0.00115462 Iteration 12 RMS(Cart)= 0.00000117 RMS(Int)= 0.00115600 Iteration 13 RMS(Cart)= 0.00000069 RMS(Int)= 0.00115682 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.735536 -0.227165 1.863293 2 6 0 0.003720 -0.007709 1.090236 3 6 0 1.430640 0.007710 1.660624 4 1 0 1.433313 0.227165 2.730256 5 1 0 -0.267448 0.970232 0.684630 6 1 0 -0.110055 -0.734838 0.284542 7 1 0 1.906678 -0.970232 1.553704 8 1 0 2.068450 0.734839 1.155365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091915 0.000000 3 C 2.188277 1.536775 0.000000 4 H 2.379484 2.188279 1.091916 0.000000 5 H 1.744166 1.092894 2.182319 2.762123 0.000000 6 H 1.772403 1.091240 2.195158 3.047778 1.758439 7 H 2.762117 2.182316 1.092894 1.744164 3.040973 8 H 3.047778 2.195160 1.091240 1.772404 2.394457 6 7 8 6 H 0.000000 7 H 2.394451 0.000000 8 H 2.768423 1.758440 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.0832441 19.7837128 19.7436383 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1117348427 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.72D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000127 -0.001085 -0.000317 Rot= 1.000000 0.000091 0.000000 -0.000227 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8557372983 A.U. after 6 cycles NFock= 6 Conv=0.23D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000323737 -0.003507885 -0.000699155 2 6 -0.000359250 0.005550139 0.000710303 3 6 -0.000229286 -0.005550143 0.000762121 4 1 0.000247613 0.003507598 -0.000729749 5 1 0.000001627 0.000017036 -0.000192000 6 1 -0.000013330 -0.000064336 0.000162392 7 1 0.000131295 -0.000016949 -0.000140697 8 1 -0.000102406 0.000064540 0.000126786 ------------------------------------------------------------------- Cartesian Forces: Max 0.005550143 RMS 0.001923614 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002883560 RMS 0.000851383 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 672 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01207 0.05201 0.05319 0.05435 0.16000 Eigenvalues --- 0.16000 0.16000 0.16004 0.16017 0.16744 Eigenvalues --- 0.28277 0.34634 0.34636 0.34636 0.34636 Eigenvalues --- 0.34637 0.356471000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.53460419D-06 EMin= 1.20699913D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00319925 RMS(Int)= 0.00000819 Iteration 2 RMS(Cart)= 0.00000799 RMS(Int)= 0.00000184 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000184 Iteration 1 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06342 -0.00001 0.00000 -0.00003 -0.00003 2.06339 R2 2.90408 0.00003 0.00000 0.00035 0.00035 2.90443 R3 2.06527 0.00009 0.00000 -0.00004 -0.00004 2.06523 R4 2.06215 -0.00008 0.00000 -0.00002 -0.00002 2.06212 R5 2.06342 -0.00001 0.00000 -0.00003 -0.00003 2.06339 R6 2.06527 0.00009 0.00000 -0.00004 -0.00004 2.06523 R7 2.06214 -0.00008 0.00000 -0.00002 -0.00002 2.06212 A1 1.94752 -0.00002 0.00000 0.00011 0.00010 1.94762 A2 1.84898 0.00100 0.00000 0.00296 0.00296 1.85194 A3 1.89464 -0.00094 0.00000 -0.00301 -0.00302 1.89162 A4 1.93816 0.00060 0.00000 0.00169 0.00169 1.93985 A5 1.95793 -0.00057 0.00000 -0.00150 -0.00150 1.95642 A6 1.87168 -0.00001 0.00000 -0.00009 -0.00009 1.87158 A7 1.94752 -0.00002 0.00000 0.00011 0.00010 1.94762 A8 1.93815 0.00060 0.00000 0.00169 0.00169 1.93984 A9 1.95793 -0.00057 0.00000 -0.00150 -0.00150 1.95643 A10 1.84898 0.00100 0.00000 0.00296 0.00296 1.85194 A11 1.89464 -0.00094 0.00000 -0.00301 -0.00302 1.89162 A12 1.87168 -0.00001 0.00000 -0.00009 -0.00009 1.87159 D1 -0.42761 -0.00288 0.00000 0.00000 0.00000 -0.42761 D2 1.63098 -0.00125 0.00000 0.00489 0.00489 1.63587 D3 -2.55802 -0.00123 0.00000 0.00492 0.00492 -2.55310 D4 1.63098 -0.00125 0.00000 0.00489 0.00489 1.63587 D5 -2.59362 0.00038 0.00000 0.00978 0.00978 -2.58384 D6 -0.49942 0.00040 0.00000 0.00981 0.00981 -0.48961 D7 -2.55801 -0.00123 0.00000 0.00492 0.00492 -2.55309 D8 -0.49943 0.00040 0.00000 0.00981 0.00981 -0.48962 D9 1.59477 0.00042 0.00000 0.00984 0.00984 1.60461 Item Value Threshold Converged? Maximum Force 0.000122 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.007619 0.001800 NO RMS Displacement 0.003199 0.001200 NO Predicted change in Energy=-3.253559D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.736163 -0.225338 1.863394 2 6 0 0.003483 -0.006515 1.090551 3 6 0 1.430594 0.006516 1.661016 4 1 0 1.433698 0.225338 2.730761 5 1 0 -0.266137 0.970018 0.680598 6 1 0 -0.111065 -0.736901 0.287935 7 1 0 1.908507 -0.970019 1.549879 8 1 0 2.066843 0.736902 1.158519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091900 0.000000 3 C 2.188504 1.536960 0.000000 4 H 2.379859 2.188506 1.091901 0.000000 5 H 1.746083 1.092873 2.183678 2.765349 0.000000 6 H 1.770456 1.091228 2.194250 3.046243 1.758353 7 H 2.765343 2.183675 1.092873 1.746082 3.041129 8 H 3.046243 2.194251 1.091227 1.770457 2.392811 6 7 8 6 H 0.000000 7 H 2.392805 0.000000 8 H 2.770070 1.758354 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.0898245 19.7764524 19.7421380 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1094793972 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.72D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000148 0.001111 0.000371 Rot= 1.000000 -0.000093 -0.000000 0.000232 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8557405622 A.U. after 5 cycles NFock= 5 Conv=0.98D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000283875 -0.003182777 -0.000629506 2 6 -0.000298254 0.004848720 0.000623480 3 6 -0.000213660 -0.004848730 0.000657150 4 1 0.000228486 0.003182491 -0.000651787 5 1 0.000000846 0.000000567 0.000000284 6 1 0.000000475 -0.000001027 0.000000920 7 1 -0.000000675 -0.000000482 -0.000000849 8 1 -0.000001093 0.000001236 0.000000306 ------------------------------------------------------------------- Cartesian Forces: Max 0.004848730 RMS 0.001697887 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002575565 RMS 0.000758160 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 672 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.26D-06 DEPred=-3.25D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.30D-02 DXNew= 5.0454D-01 6.8891D-02 Trust test= 1.00D+00 RLast= 2.30D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01202 0.05218 0.05319 0.05418 0.16000 Eigenvalues --- 0.16000 0.16000 0.16004 0.16017 0.16744 Eigenvalues --- 0.28278 0.34634 0.34636 0.34636 0.34636 Eigenvalues --- 0.34637 0.356491000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.20235638D-02 Quartic linear search produced a step of 0.00241. Iteration 1 RMS(Cart)= 0.00001818 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06339 -0.00000 -0.00000 -0.00000 -0.00000 2.06339 R2 2.90443 -0.00000 0.00000 -0.00000 -0.00000 2.90443 R3 2.06523 0.00000 -0.00000 -0.00000 -0.00000 2.06523 R4 2.06212 0.00000 -0.00000 0.00000 0.00000 2.06212 R5 2.06339 -0.00000 -0.00000 -0.00000 -0.00000 2.06339 R6 2.06523 0.00000 -0.00000 -0.00000 -0.00000 2.06523 R7 2.06212 0.00000 -0.00000 0.00000 0.00000 2.06212 A1 1.94762 -0.00001 0.00000 -0.00003 -0.00003 1.94759 A2 1.85194 0.00088 0.00001 0.00001 0.00001 1.85196 A3 1.89162 -0.00083 -0.00001 0.00001 0.00000 1.89163 A4 1.93985 0.00046 0.00000 -0.00000 0.00000 1.93985 A5 1.95642 -0.00046 -0.00000 0.00000 -0.00000 1.95642 A6 1.87158 0.00001 -0.00000 0.00002 0.00002 1.87160 A7 1.94762 -0.00001 0.00000 -0.00003 -0.00003 1.94759 A8 1.93984 0.00046 0.00000 -0.00000 0.00000 1.93984 A9 1.95643 -0.00046 -0.00000 0.00000 -0.00000 1.95642 A10 1.85194 0.00088 0.00001 0.00001 0.00001 1.85196 A11 1.89162 -0.00083 -0.00001 0.00001 0.00000 1.89162 A12 1.87159 0.00001 -0.00000 0.00002 0.00002 1.87160 D1 -0.42761 -0.00258 0.00000 0.00000 0.00000 -0.42761 D2 1.63587 -0.00117 0.00001 -0.00001 0.00000 1.63587 D3 -2.55310 -0.00116 0.00001 0.00001 0.00002 -2.55307 D4 1.63587 -0.00117 0.00001 -0.00001 0.00000 1.63587 D5 -2.58384 0.00023 0.00002 -0.00002 0.00000 -2.58383 D6 -0.48961 0.00025 0.00002 0.00000 0.00002 -0.48959 D7 -2.55309 -0.00116 0.00001 0.00001 0.00002 -2.55307 D8 -0.48962 0.00025 0.00002 0.00000 0.00002 -0.48959 D9 1.60461 0.00026 0.00002 0.00002 0.00005 1.60465 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000057 0.001800 YES RMS Displacement 0.000018 0.001200 YES Predicted change in Energy=-7.828195D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0919 -DE/DX = 0.0 ! ! R2 R(2,3) 1.537 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0929 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0912 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0919 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0929 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0912 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.5905 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.1086 -DE/DX = 0.0009 ! ! A3 A(1,2,6) 108.3821 -DE/DX = -0.0008 ! ! A4 A(3,2,5) 111.1449 -DE/DX = 0.0005 ! ! A5 A(3,2,6) 112.0949 -DE/DX = -0.0005 ! ! A6 A(5,2,6) 107.2339 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.5905 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.1447 -DE/DX = 0.0005 ! ! A9 A(2,3,8) 112.095 -DE/DX = -0.0005 ! ! A10 A(4,3,7) 106.1084 -DE/DX = 0.0009 ! ! A11 A(4,3,8) 108.3821 -DE/DX = -0.0008 ! ! A12 A(7,3,8) 107.234 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -24.5002 -DE/DX = -0.0026 ! ! D2 D(1,2,3,7) 93.7283 -DE/DX = -0.0012 ! ! D3 D(1,2,3,8) -146.2816 -DE/DX = -0.0012 ! ! D4 D(5,2,3,4) 93.7286 -DE/DX = -0.0012 ! ! D5 D(5,2,3,7) -148.0429 -DE/DX = 0.0002 ! ! D6 D(5,2,3,8) -28.0528 -DE/DX = 0.0002 ! ! D7 D(6,2,3,4) -146.2814 -DE/DX = -0.0012 ! ! D8 D(6,2,3,7) -28.0529 -DE/DX = 0.0002 ! ! D9 D(6,2,3,8) 91.9371 -DE/DX = 0.0003 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00068734 RMS(Int)= 0.00126489 Iteration 2 RMS(Cart)= 0.00000155 RMS(Int)= 0.00126489 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126489 Iteration 1 RMS(Cart)= 0.00040386 RMS(Int)= 0.00074335 Iteration 2 RMS(Cart)= 0.00023738 RMS(Int)= 0.00082852 Iteration 3 RMS(Cart)= 0.00013953 RMS(Int)= 0.00094345 Iteration 4 RMS(Cart)= 0.00008201 RMS(Int)= 0.00102616 Iteration 5 RMS(Cart)= 0.00004821 RMS(Int)= 0.00107873 Iteration 6 RMS(Cart)= 0.00002834 RMS(Int)= 0.00111080 Iteration 7 RMS(Cart)= 0.00001666 RMS(Int)= 0.00113001 Iteration 8 RMS(Cart)= 0.00000979 RMS(Int)= 0.00114143 Iteration 9 RMS(Cart)= 0.00000576 RMS(Int)= 0.00114817 Iteration 10 RMS(Cart)= 0.00000338 RMS(Int)= 0.00115215 Iteration 11 RMS(Cart)= 0.00000199 RMS(Int)= 0.00115450 Iteration 12 RMS(Cart)= 0.00000117 RMS(Int)= 0.00115588 Iteration 13 RMS(Cart)= 0.00000069 RMS(Int)= 0.00115669 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.736116 -0.222783 1.864069 2 6 0 0.003612 -0.007682 1.090258 3 6 0 1.430703 0.007684 1.660715 4 1 0 1.433199 0.222783 2.731218 5 1 0 -0.265990 0.968954 0.680540 6 1 0 -0.111419 -0.737943 0.287597 7 1 0 1.908441 -0.968954 1.549736 8 1 0 2.067333 0.737943 1.158518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091901 0.000000 3 C 2.188509 1.536960 0.000000 4 H 2.378319 2.188511 1.091902 0.000000 5 H 1.744131 1.092873 2.182556 2.765735 0.000000 6 H 1.772258 1.091228 2.195349 3.046329 1.758349 7 H 2.765729 2.182553 1.092873 1.744130 3.039595 8 H 3.046329 2.195350 1.091228 1.772259 2.392953 6 7 8 6 H 0.000000 7 H 2.392947 0.000000 8 H 2.771949 1.758351 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.0916100 19.7788857 19.7396977 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1096001968 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.72D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000125 -0.001086 -0.000311 Rot= 1.000000 0.000091 0.000000 -0.000227 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8556829264 A.U. after 6 cycles NFock= 6 Conv=0.23D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000316362 -0.003495497 -0.000681959 2 6 -0.000351785 0.005531870 0.000692885 3 6 -0.000222690 -0.005531875 0.000744360 4 1 0.000241095 0.003495209 -0.000712201 5 1 0.000001863 0.000016158 -0.000192074 6 1 -0.000013368 -0.000063767 0.000162786 7 1 0.000131172 -0.000016070 -0.000140907 8 1 -0.000102649 0.000063972 0.000127110 ------------------------------------------------------------------- Cartesian Forces: Max 0.005531875 RMS 0.001916075 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002870904 RMS 0.000847638 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 673 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01202 0.05201 0.05319 0.05434 0.16000 Eigenvalues --- 0.16000 0.16000 0.16004 0.16016 0.16744 Eigenvalues --- 0.28278 0.34634 0.34636 0.34636 0.34636 Eigenvalues --- 0.34637 0.356491000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.56786191D-06 EMin= 1.20240531D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00321306 RMS(Int)= 0.00000826 Iteration 2 RMS(Cart)= 0.00000806 RMS(Int)= 0.00000186 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000186 Iteration 1 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06339 -0.00001 0.00000 -0.00003 -0.00003 2.06337 R2 2.90443 0.00003 0.00000 0.00035 0.00035 2.90478 R3 2.06523 0.00009 0.00000 -0.00004 -0.00004 2.06519 R4 2.06212 -0.00008 0.00000 -0.00002 -0.00002 2.06210 R5 2.06340 -0.00001 0.00000 -0.00003 -0.00003 2.06337 R6 2.06523 0.00009 0.00000 -0.00004 -0.00004 2.06519 R7 2.06212 -0.00008 0.00000 -0.00002 -0.00002 2.06210 A1 1.94763 -0.00002 0.00000 0.00011 0.00010 1.94773 A2 1.84897 0.00099 0.00000 0.00298 0.00297 1.85195 A3 1.89445 -0.00094 0.00000 -0.00303 -0.00303 1.89142 A4 1.93828 0.00060 0.00000 0.00169 0.00169 1.93997 A5 1.95798 -0.00057 0.00000 -0.00151 -0.00151 1.95647 A6 1.87158 -0.00001 0.00000 -0.00009 -0.00009 1.87149 A7 1.94763 -0.00002 0.00000 0.00011 0.00010 1.94773 A8 1.93828 0.00060 0.00000 0.00169 0.00169 1.93997 A9 1.95798 -0.00057 0.00000 -0.00151 -0.00151 1.95647 A10 1.84897 0.00099 0.00000 0.00298 0.00297 1.85195 A11 1.89445 -0.00094 0.00000 -0.00303 -0.00303 1.89142 A12 1.87158 -0.00001 0.00000 -0.00009 -0.00009 1.87149 D1 -0.41888 -0.00287 0.00000 0.00000 0.00000 -0.41888 D2 1.63984 -0.00125 0.00000 0.00491 0.00491 1.64476 D3 -2.54916 -0.00123 0.00000 0.00494 0.00494 -2.54421 D4 1.63985 -0.00125 0.00000 0.00491 0.00491 1.64476 D5 -2.58461 0.00038 0.00000 0.00982 0.00982 -2.57479 D6 -0.49042 0.00040 0.00000 0.00985 0.00985 -0.48057 D7 -2.54915 -0.00123 0.00000 0.00494 0.00494 -2.54421 D8 -0.49043 0.00040 0.00000 0.00985 0.00985 -0.48057 D9 1.60376 0.00042 0.00000 0.00989 0.00988 1.61365 Item Value Threshold Converged? Maximum Force 0.000122 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.007647 0.001800 NO RMS Displacement 0.003213 0.001200 NO Predicted change in Energy=-3.270274D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.736736 -0.220946 1.864166 2 6 0 0.003377 -0.006482 1.090568 3 6 0 1.430660 0.006484 1.661102 4 1 0 1.433580 0.220946 2.731716 5 1 0 -0.264671 0.968720 0.676494 6 1 0 -0.112443 -0.739999 0.291012 7 1 0 1.910275 -0.968720 1.545896 8 1 0 2.065720 0.740000 1.161698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091886 0.000000 3 C 2.188736 1.537144 0.000000 4 H 2.378694 2.188737 1.091887 0.000000 5 H 1.746057 1.092852 2.183918 2.768965 0.000000 6 H 1.770303 1.091216 2.194436 3.044773 1.758263 7 H 2.768959 2.183915 1.092852 1.746056 3.039725 8 H 3.044773 2.194437 1.091216 1.770303 2.391330 6 7 8 6 H 0.000000 7 H 2.391325 0.000000 8 H 2.773605 1.758265 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.0981734 19.7716707 19.7381677 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1073483790 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.72D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000146 0.001117 0.000366 Rot= 1.000000 -0.000093 -0.000000 0.000233 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8556862070 A.U. after 5 cycles NFock= 5 Conv=0.97D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000277076 -0.003168083 -0.000613216 2 6 -0.000291293 0.004826579 0.000607263 3 6 -0.000207526 -0.004826587 0.000640608 4 1 0.000222173 0.003167795 -0.000635294 5 1 0.000000855 0.000000580 0.000000271 6 1 0.000000480 -0.000001027 0.000000913 7 1 -0.000000674 -0.000000493 -0.000000855 8 1 -0.000001091 0.000001236 0.000000310 ------------------------------------------------------------------- Cartesian Forces: Max 0.004826587 RMS 0.001689136 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002561315 RMS 0.000753939 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 673 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.28D-06 DEPred=-3.27D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.31D-02 DXNew= 5.0454D-01 6.9204D-02 Trust test= 1.00D+00 RLast= 2.31D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01198 0.05217 0.05318 0.05416 0.16000 Eigenvalues --- 0.16000 0.16000 0.16004 0.16017 0.16744 Eigenvalues --- 0.28278 0.34634 0.34636 0.34636 0.34636 Eigenvalues --- 0.34637 0.356501000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.19777779D-02 Quartic linear search produced a step of 0.00244. Iteration 1 RMS(Cart)= 0.00001825 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06337 -0.00000 -0.00000 -0.00000 -0.00000 2.06337 R2 2.90478 -0.00000 0.00000 -0.00000 -0.00000 2.90478 R3 2.06519 0.00000 -0.00000 -0.00000 -0.00000 2.06519 R4 2.06210 0.00000 -0.00000 0.00000 0.00000 2.06210 R5 2.06337 -0.00000 -0.00000 -0.00000 -0.00000 2.06337 R6 2.06519 0.00000 -0.00000 -0.00000 -0.00000 2.06519 R7 2.06210 0.00000 -0.00000 0.00000 0.00000 2.06210 A1 1.94773 -0.00001 0.00000 -0.00003 -0.00003 1.94770 A2 1.85195 0.00088 0.00001 0.00001 0.00001 1.85196 A3 1.89142 -0.00083 -0.00001 0.00001 0.00000 1.89142 A4 1.93997 0.00046 0.00000 -0.00000 0.00000 1.93998 A5 1.95647 -0.00046 -0.00000 0.00000 -0.00000 1.95647 A6 1.87149 0.00001 -0.00000 0.00002 0.00002 1.87150 A7 1.94773 -0.00001 0.00000 -0.00003 -0.00003 1.94770 A8 1.93997 0.00046 0.00000 -0.00000 0.00000 1.93997 A9 1.95647 -0.00046 -0.00000 0.00000 -0.00000 1.95647 A10 1.85195 0.00088 0.00001 0.00001 0.00001 1.85196 A11 1.89142 -0.00083 -0.00001 0.00001 0.00000 1.89142 A12 1.87149 0.00001 -0.00000 0.00002 0.00002 1.87151 D1 -0.41888 -0.00256 0.00000 0.00000 0.00000 -0.41888 D2 1.64476 -0.00117 0.00001 -0.00001 0.00000 1.64476 D3 -2.54421 -0.00115 0.00001 0.00001 0.00002 -2.54419 D4 1.64476 -0.00117 0.00001 -0.00001 0.00000 1.64476 D5 -2.57479 0.00023 0.00002 -0.00002 0.00000 -2.57478 D6 -0.48057 0.00025 0.00002 0.00000 0.00002 -0.48054 D7 -2.54421 -0.00115 0.00001 0.00001 0.00002 -2.54419 D8 -0.48057 0.00025 0.00002 0.00000 0.00002 -0.48055 D9 1.61365 0.00026 0.00002 0.00002 0.00005 1.61369 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000057 0.001800 YES RMS Displacement 0.000018 0.001200 YES Predicted change in Energy=-7.776388D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0919 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5371 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0929 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0912 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0919 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0929 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0912 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.5968 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.1088 -DE/DX = 0.0009 ! ! A3 A(1,2,6) 108.3702 -DE/DX = -0.0008 ! ! A4 A(3,2,5) 111.1523 -DE/DX = 0.0005 ! ! A5 A(3,2,6) 112.0974 -DE/DX = -0.0005 ! ! A6 A(5,2,6) 107.2283 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.5969 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.1521 -DE/DX = 0.0005 ! ! A9 A(2,3,8) 112.0975 -DE/DX = -0.0005 ! ! A10 A(4,3,7) 106.1086 -DE/DX = 0.0009 ! ! A11 A(4,3,8) 108.3702 -DE/DX = -0.0008 ! ! A12 A(7,3,8) 107.2285 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -24.0002 -DE/DX = -0.0026 ! ! D2 D(1,2,3,7) 94.2376 -DE/DX = -0.0012 ! ! D3 D(1,2,3,8) -145.7726 -DE/DX = -0.0011 ! ! D4 D(5,2,3,4) 94.2378 -DE/DX = -0.0012 ! ! D5 D(5,2,3,7) -147.5244 -DE/DX = 0.0002 ! ! D6 D(5,2,3,8) -27.5346 -DE/DX = 0.0002 ! ! D7 D(6,2,3,4) -145.7725 -DE/DX = -0.0011 ! ! D8 D(6,2,3,7) -27.5347 -DE/DX = 0.0002 ! ! D9 D(6,2,3,8) 92.4551 -DE/DX = 0.0003 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00068696 RMS(Int)= 0.00126486 Iteration 2 RMS(Cart)= 0.00000155 RMS(Int)= 0.00126486 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126486 Iteration 1 RMS(Cart)= 0.00040362 RMS(Int)= 0.00074330 Iteration 2 RMS(Cart)= 0.00023722 RMS(Int)= 0.00082846 Iteration 3 RMS(Cart)= 0.00013943 RMS(Int)= 0.00094338 Iteration 4 RMS(Cart)= 0.00008195 RMS(Int)= 0.00102607 Iteration 5 RMS(Cart)= 0.00004817 RMS(Int)= 0.00107864 Iteration 6 RMS(Cart)= 0.00002831 RMS(Int)= 0.00111069 Iteration 7 RMS(Cart)= 0.00001664 RMS(Int)= 0.00112990 Iteration 8 RMS(Cart)= 0.00000978 RMS(Int)= 0.00114131 Iteration 9 RMS(Cart)= 0.00000575 RMS(Int)= 0.00114805 Iteration 10 RMS(Cart)= 0.00000338 RMS(Int)= 0.00115203 Iteration 11 RMS(Cart)= 0.00000199 RMS(Int)= 0.00115437 Iteration 12 RMS(Cart)= 0.00000117 RMS(Int)= 0.00115575 Iteration 13 RMS(Cart)= 0.00000069 RMS(Int)= 0.00115656 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.736691 -0.218389 1.864827 2 6 0 0.003503 -0.007651 1.090282 3 6 0 1.430766 0.007653 1.660807 4 1 0 1.433092 0.218389 2.732163 5 1 0 -0.264525 0.967655 0.676439 6 1 0 -0.112794 -0.741042 0.290679 7 1 0 1.910206 -0.967655 1.545755 8 1 0 2.066204 0.741043 1.161698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091887 0.000000 3 C 2.188741 1.537144 0.000000 4 H 2.377184 2.188742 1.091888 0.000000 5 H 1.744106 1.092852 2.182796 2.769351 0.000000 6 H 1.772105 1.091216 2.195534 3.044851 1.758260 7 H 2.769345 2.182793 1.092852 1.744105 3.038189 8 H 3.044851 2.195536 1.091216 1.772106 2.391470 6 7 8 6 H 0.000000 7 H 2.391464 0.000000 8 H 2.775478 1.758262 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.0999436 19.7740572 19.7357783 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1074694290 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.72D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000122 -0.001086 -0.000305 Rot= 1.000000 0.000091 0.000000 -0.000227 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8556288798 A.U. after 6 cycles NFock= 6 Conv=0.23D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000308811 -0.003480719 -0.000664446 2 6 -0.000344101 0.005509958 0.000675154 3 6 -0.000216038 -0.005509965 0.000726223 4 1 0.000234484 0.003480433 -0.000694301 5 1 0.000002099 0.000015275 -0.000192141 6 1 -0.000013406 -0.000063194 0.000163185 7 1 0.000131044 -0.000015186 -0.000141109 8 1 -0.000102894 0.000063399 0.000127435 ------------------------------------------------------------------- Cartesian Forces: Max 0.005509965 RMS 0.001907294 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002856392 RMS 0.000843350 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 674 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01198 0.05200 0.05318 0.05432 0.16000 Eigenvalues --- 0.16000 0.16000 0.16004 0.16016 0.16745 Eigenvalues --- 0.28278 0.34634 0.34636 0.34636 0.34636 Eigenvalues --- 0.34637 0.356501000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.60124539D-06 EMin= 1.19782411D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00322692 RMS(Int)= 0.00000834 Iteration 2 RMS(Cart)= 0.00000813 RMS(Int)= 0.00000188 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000188 Iteration 1 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06337 -0.00001 0.00000 -0.00003 -0.00003 2.06334 R2 2.90478 0.00003 0.00000 0.00035 0.00035 2.90513 R3 2.06519 0.00009 0.00000 -0.00004 -0.00004 2.06515 R4 2.06210 -0.00008 0.00000 -0.00002 -0.00002 2.06208 R5 2.06337 -0.00001 0.00000 -0.00003 -0.00003 2.06334 R6 2.06519 0.00009 0.00000 -0.00004 -0.00004 2.06515 R7 2.06210 -0.00008 0.00000 -0.00002 -0.00002 2.06208 A1 1.94774 -0.00002 0.00000 0.00011 0.00010 1.94784 A2 1.84898 0.00099 0.00000 0.00299 0.00299 1.85197 A3 1.89424 -0.00093 0.00000 -0.00304 -0.00304 1.89120 A4 1.93841 0.00060 0.00000 0.00170 0.00170 1.94011 A5 1.95802 -0.00057 0.00000 -0.00151 -0.00151 1.95651 A6 1.87148 -0.00001 0.00000 -0.00009 -0.00009 1.87139 A7 1.94774 -0.00002 0.00000 0.00011 0.00010 1.94784 A8 1.93841 0.00060 0.00000 0.00170 0.00170 1.94010 A9 1.95802 -0.00057 0.00000 -0.00151 -0.00151 1.95651 A10 1.84898 0.00099 0.00000 0.00299 0.00299 1.85196 A11 1.89424 -0.00093 0.00000 -0.00304 -0.00304 1.89120 A12 1.87148 -0.00001 0.00000 -0.00009 -0.00009 1.87139 D1 -0.41016 -0.00286 0.00000 0.00000 0.00000 -0.41016 D2 1.64873 -0.00124 0.00000 0.00493 0.00494 1.65367 D3 -2.54027 -0.00122 0.00000 0.00497 0.00497 -2.53531 D4 1.64873 -0.00124 0.00000 0.00493 0.00494 1.65367 D5 -2.57556 0.00038 0.00000 0.00987 0.00987 -2.56569 D6 -0.48138 0.00039 0.00000 0.00990 0.00990 -0.47148 D7 -2.54027 -0.00122 0.00000 0.00497 0.00497 -2.53530 D8 -0.48138 0.00039 0.00000 0.00990 0.00990 -0.47148 D9 1.61280 0.00041 0.00000 0.00993 0.00993 1.62273 Item Value Threshold Converged? Maximum Force 0.000122 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.007676 0.001800 NO RMS Displacement 0.003227 0.001200 NO Predicted change in Energy=-3.287063D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.737304 -0.216542 1.864922 2 6 0 0.003270 -0.006444 1.090587 3 6 0 1.430724 0.006446 1.661189 4 1 0 1.433470 0.216542 2.732655 5 1 0 -0.263200 0.967401 0.672377 6 1 0 -0.113832 -0.743092 0.294117 7 1 0 1.912046 -0.967401 1.541899 8 1 0 2.064586 0.743093 1.164905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091873 0.000000 3 C 2.188967 1.537329 0.000000 4 H 2.377558 2.188968 1.091873 0.000000 5 H 1.746041 1.092831 2.184162 2.772584 0.000000 6 H 1.770142 1.091205 2.194618 3.043272 1.758174 7 H 2.772578 2.184158 1.092831 1.746040 3.038292 8 H 3.043273 2.194619 1.091204 1.770142 2.389871 6 7 8 6 H 0.000000 7 H 2.389865 0.000000 8 H 2.777142 1.758176 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.1064851 19.7668915 19.7342208 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1052228110 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.72D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000144 0.001122 0.000360 Rot= 1.000000 -0.000094 -0.000000 0.000234 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8556321772 A.U. after 5 cycles NFock= 5 Conv=0.96D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000270111 -0.003150993 -0.000596628 2 6 -0.000284140 0.004800783 0.000590759 3 6 -0.000201334 -0.004800790 0.000623727 4 1 0.000215774 0.003150706 -0.000618473 5 1 0.000000863 0.000000592 0.000000256 6 1 0.000000484 -0.000001027 0.000000906 7 1 -0.000000672 -0.000000504 -0.000000859 8 1 -0.000001087 0.000001234 0.000000313 ------------------------------------------------------------------- Cartesian Forces: Max 0.004800790 RMS 0.001679138 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002545203 RMS 0.000749170 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 674 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.30D-06 DEPred=-3.29D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.32D-02 DXNew= 5.0454D-01 6.9519D-02 Trust test= 1.00D+00 RLast= 2.32D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01193 0.05217 0.05317 0.05415 0.16000 Eigenvalues --- 0.16000 0.16000 0.16004 0.16016 0.16744 Eigenvalues --- 0.28278 0.34634 0.34636 0.34636 0.34636 Eigenvalues --- 0.34637 0.356511000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.19321496D-02 Quartic linear search produced a step of 0.00247. Iteration 1 RMS(Cart)= 0.00001831 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06334 -0.00000 -0.00000 -0.00000 -0.00000 2.06334 R2 2.90513 -0.00000 0.00000 -0.00000 -0.00000 2.90513 R3 2.06515 0.00000 -0.00000 -0.00000 -0.00000 2.06515 R4 2.06208 0.00000 -0.00000 0.00000 0.00000 2.06208 R5 2.06334 -0.00000 -0.00000 -0.00000 -0.00000 2.06334 R6 2.06515 0.00000 -0.00000 -0.00000 -0.00000 2.06515 R7 2.06208 0.00000 -0.00000 0.00000 0.00000 2.06208 A1 1.94784 -0.00001 0.00000 -0.00003 -0.00003 1.94781 A2 1.85197 0.00087 0.00001 0.00001 0.00001 1.85198 A3 1.89120 -0.00082 -0.00001 0.00001 0.00000 1.89120 A4 1.94011 0.00046 0.00000 -0.00000 0.00000 1.94011 A5 1.95651 -0.00045 -0.00000 0.00000 -0.00000 1.95650 A6 1.87139 0.00001 -0.00000 0.00002 0.00002 1.87141 A7 1.94784 -0.00001 0.00000 -0.00003 -0.00003 1.94781 A8 1.94010 0.00046 0.00000 -0.00000 0.00000 1.94011 A9 1.95651 -0.00045 -0.00000 0.00000 -0.00000 1.95651 A10 1.85196 0.00087 0.00001 0.00001 0.00001 1.85198 A11 1.89120 -0.00082 -0.00001 0.00001 0.00000 1.89120 A12 1.87139 0.00001 -0.00000 0.00002 0.00002 1.87141 D1 -0.41016 -0.00255 0.00000 0.00000 0.00000 -0.41015 D2 1.65367 -0.00116 0.00001 -0.00001 0.00000 1.65367 D3 -2.53531 -0.00114 0.00001 0.00001 0.00002 -2.53528 D4 1.65367 -0.00116 0.00001 -0.00001 0.00000 1.65367 D5 -2.56569 0.00023 0.00002 -0.00002 0.00000 -2.56569 D6 -0.47148 0.00024 0.00002 0.00000 0.00003 -0.47145 D7 -2.53530 -0.00114 0.00001 0.00001 0.00002 -2.53528 D8 -0.47148 0.00024 0.00002 0.00000 0.00003 -0.47146 D9 1.62273 0.00026 0.00002 0.00002 0.00005 1.62278 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000057 0.001800 YES RMS Displacement 0.000018 0.001200 YES Predicted change in Energy=-7.718964D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0919 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5373 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0928 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0912 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0919 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0928 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0912 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.6031 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.1098 -DE/DX = 0.0009 ! ! A3 A(1,2,6) 108.3575 -DE/DX = -0.0008 ! ! A4 A(3,2,5) 111.1601 -DE/DX = 0.0005 ! ! A5 A(3,2,6) 112.0996 -DE/DX = -0.0005 ! ! A6 A(5,2,6) 107.2228 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.6032 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.1598 -DE/DX = 0.0005 ! ! A9 A(2,3,8) 112.0997 -DE/DX = -0.0005 ! ! A10 A(4,3,7) 106.1097 -DE/DX = 0.0009 ! ! A11 A(4,3,8) 108.3575 -DE/DX = -0.0008 ! ! A12 A(7,3,8) 107.223 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -23.5002 -DE/DX = -0.0025 ! ! D2 D(1,2,3,7) 94.7481 -DE/DX = -0.0012 ! ! D3 D(1,2,3,8) -145.2623 -DE/DX = -0.0011 ! ! D4 D(5,2,3,4) 94.7483 -DE/DX = -0.0012 ! ! D5 D(5,2,3,7) -147.0034 -DE/DX = 0.0002 ! ! D6 D(5,2,3,8) -27.0138 -DE/DX = 0.0002 ! ! D7 D(6,2,3,4) -145.2622 -DE/DX = -0.0011 ! ! D8 D(6,2,3,7) -27.0139 -DE/DX = 0.0002 ! ! D9 D(6,2,3,8) 92.9757 -DE/DX = 0.0003 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00068659 RMS(Int)= 0.00126483 Iteration 2 RMS(Cart)= 0.00000155 RMS(Int)= 0.00126483 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126483 Iteration 1 RMS(Cart)= 0.00040338 RMS(Int)= 0.00074324 Iteration 2 RMS(Cart)= 0.00023707 RMS(Int)= 0.00082840 Iteration 3 RMS(Cart)= 0.00013934 RMS(Int)= 0.00094331 Iteration 4 RMS(Cart)= 0.00008189 RMS(Int)= 0.00102598 Iteration 5 RMS(Cart)= 0.00004813 RMS(Int)= 0.00107854 Iteration 6 RMS(Cart)= 0.00002829 RMS(Int)= 0.00111059 Iteration 7 RMS(Cart)= 0.00001663 RMS(Int)= 0.00112979 Iteration 8 RMS(Cart)= 0.00000977 RMS(Int)= 0.00114119 Iteration 9 RMS(Cart)= 0.00000574 RMS(Int)= 0.00114793 Iteration 10 RMS(Cart)= 0.00000338 RMS(Int)= 0.00115191 Iteration 11 RMS(Cart)= 0.00000198 RMS(Int)= 0.00115425 Iteration 12 RMS(Cart)= 0.00000117 RMS(Int)= 0.00115563 Iteration 13 RMS(Cart)= 0.00000069 RMS(Int)= 0.00115644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.737259 -0.213983 1.865569 2 6 0 0.003394 -0.007614 1.090307 3 6 0 1.430828 0.007616 1.660901 4 1 0 1.432992 0.213983 2.733093 5 1 0 -0.263054 0.966335 0.672326 6 1 0 -0.114178 -0.744136 0.293789 7 1 0 1.911976 -0.966336 1.541761 8 1 0 2.065063 0.744137 1.164906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091873 0.000000 3 C 2.188972 1.537328 0.000000 4 H 2.376076 2.188973 1.091874 0.000000 5 H 1.744090 1.092831 2.183039 2.772970 0.000000 6 H 1.771944 1.091205 2.195716 3.043342 1.758171 7 H 2.772964 2.183036 1.092830 1.744090 3.036756 8 H 3.043342 2.195717 1.091205 1.771944 2.390007 6 7 8 6 H 0.000000 7 H 2.390002 0.000000 8 H 2.779009 1.758173 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.1082389 19.7692312 19.7318826 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1053441239 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.72D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000120 -0.001087 -0.000298 Rot= 1.000000 0.000091 0.000000 -0.000227 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8555751979 A.U. after 6 cycles NFock= 6 Conv=0.23D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000301099 -0.003463540 -0.000646642 2 6 -0.000336212 0.005484387 0.000657140 3 6 -0.000209339 -0.005484396 0.000707739 4 1 0.000227790 0.003463258 -0.000676080 5 1 0.000002337 0.000014387 -0.000192201 6 1 -0.000013441 -0.000062618 0.000163586 7 1 0.000130908 -0.000014299 -0.000141303 8 1 -0.000103142 0.000062820 0.000127761 ------------------------------------------------------------------- Cartesian Forces: Max 0.005484396 RMS 0.001897267 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002840021 RMS 0.000838517 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 675 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01193 0.05200 0.05317 0.05431 0.16000 Eigenvalues --- 0.16000 0.16000 0.16004 0.16015 0.16745 Eigenvalues --- 0.28278 0.34634 0.34636 0.34636 0.34636 Eigenvalues --- 0.34637 0.356511000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.63473105D-06 EMin= 1.19325873D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00324084 RMS(Int)= 0.00000841 Iteration 2 RMS(Cart)= 0.00000820 RMS(Int)= 0.00000189 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000189 Iteration 1 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06334 -0.00001 0.00000 -0.00003 -0.00003 2.06331 R2 2.90513 0.00003 0.00000 0.00035 0.00035 2.90548 R3 2.06515 0.00009 0.00000 -0.00004 -0.00004 2.06511 R4 2.06208 -0.00008 0.00000 -0.00002 -0.00002 2.06206 R5 2.06334 -0.00001 0.00000 -0.00003 -0.00003 2.06332 R6 2.06515 0.00009 0.00000 -0.00004 -0.00004 2.06511 R7 2.06208 -0.00008 0.00000 -0.00002 -0.00002 2.06206 A1 1.94785 -0.00002 0.00000 0.00011 0.00010 1.94795 A2 1.84900 0.00098 0.00000 0.00301 0.00300 1.85200 A3 1.89402 -0.00093 0.00000 -0.00306 -0.00306 1.89096 A4 1.93855 0.00059 0.00000 0.00171 0.00170 1.94025 A5 1.95806 -0.00056 0.00000 -0.00152 -0.00152 1.95654 A6 1.87139 -0.00001 0.00000 -0.00009 -0.00009 1.87130 A7 1.94785 -0.00002 0.00000 0.00011 0.00010 1.94795 A8 1.93854 0.00059 0.00000 0.00171 0.00170 1.94025 A9 1.95806 -0.00056 0.00000 -0.00152 -0.00152 1.95654 A10 1.84900 0.00098 0.00000 0.00301 0.00300 1.85200 A11 1.89402 -0.00093 0.00000 -0.00306 -0.00306 1.89096 A12 1.87139 -0.00001 0.00000 -0.00009 -0.00009 1.87130 D1 -0.40143 -0.00284 0.00000 0.00000 0.00000 -0.40143 D2 1.65764 -0.00123 0.00000 0.00496 0.00496 1.66260 D3 -2.53136 -0.00121 0.00000 0.00499 0.00499 -2.52638 D4 1.65764 -0.00123 0.00000 0.00496 0.00496 1.66260 D5 -2.56647 0.00037 0.00000 0.00991 0.00991 -2.55655 D6 -0.47229 0.00039 0.00000 0.00995 0.00994 -0.46234 D7 -2.53136 -0.00121 0.00000 0.00499 0.00499 -2.52637 D8 -0.47229 0.00039 0.00000 0.00995 0.00995 -0.46235 D9 1.62189 0.00041 0.00000 0.00998 0.00998 1.63186 Item Value Threshold Converged? Maximum Force 0.000122 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.007704 0.001800 NO RMS Displacement 0.003241 0.001200 NO Predicted change in Energy=-3.303913D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.737864 -0.212127 1.865662 2 6 0 0.003163 -0.006401 1.090607 3 6 0 1.430789 0.006402 1.661277 4 1 0 1.433366 0.212127 2.733577 5 1 0 -0.261722 0.966060 0.668249 6 1 0 -0.115231 -0.746180 0.297251 7 1 0 1.913821 -0.966061 1.537889 8 1 0 2.063439 0.746181 1.168139 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091859 0.000000 3 C 2.189197 1.537512 0.000000 4 H 2.376449 2.189198 1.091859 0.000000 5 H 1.746034 1.092808 2.184408 2.776206 0.000000 6 H 1.769972 1.091194 2.194795 3.041742 1.758086 7 H 2.776200 2.184405 1.092808 1.746033 3.036833 8 H 3.041742 2.194796 1.091194 1.769972 2.388433 6 7 8 6 H 0.000000 7 H 2.388427 0.000000 8 H 2.780682 1.758088 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.1147537 19.7621188 19.7303000 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1031043998 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.72D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000142 0.001128 0.000355 Rot= 1.000000 -0.000094 -0.000000 0.000236 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8555785123 A.U. after 5 cycles NFock= 5 Conv=0.95D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000262993 -0.003131496 -0.000579773 2 6 -0.000276812 0.004771318 0.000573995 3 6 -0.000195089 -0.004771324 0.000606538 4 1 0.000209301 0.003131213 -0.000601350 5 1 0.000000872 0.000000602 0.000000238 6 1 0.000000488 -0.000001028 0.000000898 7 1 -0.000000670 -0.000000516 -0.000000861 8 1 -0.000001082 0.000001230 0.000000315 ------------------------------------------------------------------- Cartesian Forces: Max 0.004771324 RMS 0.001667890 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002527226 RMS 0.000743853 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 675 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.31D-06 DEPred=-3.30D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.33D-02 DXNew= 5.0454D-01 6.9835D-02 Trust test= 1.00D+00 RLast= 2.33D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01189 0.05217 0.05316 0.05413 0.16000 Eigenvalues --- 0.16000 0.16000 0.16004 0.16016 0.16745 Eigenvalues --- 0.28279 0.34634 0.34636 0.34636 0.34636 Eigenvalues --- 0.34637 0.356521000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.18867130D-02 Quartic linear search produced a step of 0.00249. Iteration 1 RMS(Cart)= 0.00001835 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06331 -0.00000 -0.00000 -0.00000 -0.00000 2.06331 R2 2.90548 -0.00000 0.00000 -0.00000 -0.00000 2.90548 R3 2.06511 0.00000 -0.00000 -0.00000 -0.00000 2.06511 R4 2.06206 0.00000 -0.00000 0.00000 0.00000 2.06206 R5 2.06332 -0.00000 -0.00000 -0.00000 -0.00000 2.06332 R6 2.06511 0.00000 -0.00000 -0.00000 -0.00000 2.06511 R7 2.06206 0.00000 -0.00000 0.00000 0.00000 2.06206 A1 1.94795 -0.00001 0.00000 -0.00003 -0.00003 1.94792 A2 1.85200 0.00086 0.00001 0.00001 0.00002 1.85201 A3 1.89096 -0.00082 -0.00001 0.00001 0.00000 1.89096 A4 1.94025 0.00045 0.00000 -0.00000 0.00000 1.94025 A5 1.95654 -0.00045 -0.00000 0.00000 -0.00000 1.95654 A6 1.87130 0.00001 -0.00000 0.00002 0.00002 1.87131 A7 1.94795 -0.00001 0.00000 -0.00003 -0.00003 1.94792 A8 1.94025 0.00045 0.00000 -0.00000 0.00000 1.94025 A9 1.95654 -0.00045 -0.00000 0.00000 -0.00000 1.95654 A10 1.85200 0.00086 0.00001 0.00001 0.00002 1.85201 A11 1.89096 -0.00082 -0.00001 0.00001 0.00000 1.89096 A12 1.87130 0.00001 -0.00000 0.00002 0.00002 1.87131 D1 -0.40143 -0.00253 0.00000 0.00000 0.00000 -0.40143 D2 1.66260 -0.00115 0.00001 -0.00001 0.00000 1.66260 D3 -2.52638 -0.00113 0.00001 0.00001 0.00002 -2.52635 D4 1.66260 -0.00115 0.00001 -0.00001 0.00000 1.66261 D5 -2.55655 0.00023 0.00002 -0.00002 0.00000 -2.55655 D6 -0.46234 0.00024 0.00002 0.00000 0.00003 -0.46232 D7 -2.52637 -0.00113 0.00001 0.00001 0.00002 -2.52635 D8 -0.46235 0.00024 0.00002 0.00000 0.00003 -0.46232 D9 1.63186 0.00026 0.00002 0.00002 0.00005 1.63191 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000057 0.001800 YES RMS Displacement 0.000018 0.001200 YES Predicted change in Energy=-7.655954D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0919 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5375 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0928 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0912 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0919 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0928 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0912 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.6093 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.1117 -DE/DX = 0.0009 ! ! A3 A(1,2,6) 108.3441 -DE/DX = -0.0008 ! ! A4 A(3,2,5) 111.1681 -DE/DX = 0.0005 ! ! A5 A(3,2,6) 112.1014 -DE/DX = -0.0005 ! ! A6 A(5,2,6) 107.2173 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.6094 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.1679 -DE/DX = 0.0005 ! ! A9 A(2,3,8) 112.1015 -DE/DX = -0.0005 ! ! A10 A(4,3,7) 106.1117 -DE/DX = 0.0009 ! ! A11 A(4,3,8) 108.3441 -DE/DX = -0.0008 ! ! A12 A(7,3,8) 107.2175 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -23.0002 -DE/DX = -0.0025 ! ! D2 D(1,2,3,7) 95.2599 -DE/DX = -0.0012 ! ! D3 D(1,2,3,8) -144.7507 -DE/DX = -0.0011 ! ! D4 D(5,2,3,4) 95.2601 -DE/DX = -0.0012 ! ! D5 D(5,2,3,7) -146.4798 -DE/DX = 0.0002 ! ! D6 D(5,2,3,8) -26.4903 -DE/DX = 0.0002 ! ! D7 D(6,2,3,4) -144.7506 -DE/DX = -0.0011 ! ! D8 D(6,2,3,7) -26.4905 -DE/DX = 0.0002 ! ! D9 D(6,2,3,8) 93.499 -DE/DX = 0.0003 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00068623 RMS(Int)= 0.00126480 Iteration 2 RMS(Cart)= 0.00000155 RMS(Int)= 0.00126480 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126480 Iteration 1 RMS(Cart)= 0.00040315 RMS(Int)= 0.00074319 Iteration 2 RMS(Cart)= 0.00023693 RMS(Int)= 0.00082834 Iteration 3 RMS(Cart)= 0.00013924 RMS(Int)= 0.00094324 Iteration 4 RMS(Cart)= 0.00008183 RMS(Int)= 0.00102590 Iteration 5 RMS(Cart)= 0.00004810 RMS(Int)= 0.00107844 Iteration 6 RMS(Cart)= 0.00002827 RMS(Int)= 0.00111048 Iteration 7 RMS(Cart)= 0.00001661 RMS(Int)= 0.00112967 Iteration 8 RMS(Cart)= 0.00000976 RMS(Int)= 0.00114107 Iteration 9 RMS(Cart)= 0.00000574 RMS(Int)= 0.00114781 Iteration 10 RMS(Cart)= 0.00000337 RMS(Int)= 0.00115179 Iteration 11 RMS(Cart)= 0.00000198 RMS(Int)= 0.00115413 Iteration 12 RMS(Cart)= 0.00000116 RMS(Int)= 0.00115550 Iteration 13 RMS(Cart)= 0.00000068 RMS(Int)= 0.00115631 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.737821 -0.209566 1.866295 2 6 0 0.003284 -0.007572 1.090332 3 6 0 1.430890 0.007573 1.660995 4 1 0 1.432898 0.209566 2.734006 5 1 0 -0.261576 0.964994 0.668201 6 1 0 -0.115573 -0.747225 0.296927 7 1 0 1.913749 -0.964995 1.537754 8 1 0 2.063910 0.747226 1.168141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091859 0.000000 3 C 2.189201 1.537512 0.000000 4 H 2.374998 2.189203 1.091860 0.000000 5 H 1.744084 1.092808 2.183285 2.776592 0.000000 6 H 1.771775 1.091194 2.195893 3.041802 1.758083 7 H 2.776586 2.183282 1.092808 1.744084 3.035295 8 H 3.041803 2.195894 1.091194 1.771775 2.388566 6 7 8 6 H 0.000000 7 H 2.388560 0.000000 8 H 2.782542 1.758085 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.1164899 19.7644116 19.7280131 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1032258937 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.72D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000117 -0.001088 -0.000292 Rot= 1.000000 0.000091 0.000000 -0.000227 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8555219202 A.U. after 6 cycles NFock= 6 Conv=0.23D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000293236 -0.003443950 -0.000628576 2 6 -0.000328133 0.005455141 0.000638868 3 6 -0.000202602 -0.005455152 0.000688938 4 1 0.000221022 0.003443676 -0.000657564 5 1 0.000002577 0.000013495 -0.000192255 6 1 -0.000013475 -0.000062039 0.000163991 7 1 0.000130766 -0.000013407 -0.000141490 8 1 -0.000103392 0.000062236 0.000128088 ------------------------------------------------------------------- Cartesian Forces: Max 0.005455152 RMS 0.001885991 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002821788 RMS 0.000833139 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 676 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01189 0.05199 0.05316 0.05429 0.16000 Eigenvalues --- 0.16000 0.16000 0.16004 0.16015 0.16745 Eigenvalues --- 0.28279 0.34634 0.34636 0.34636 0.34636 Eigenvalues --- 0.34637 0.356521000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.66829526D-06 EMin= 1.18871260D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00325479 RMS(Int)= 0.00000848 Iteration 2 RMS(Cart)= 0.00000827 RMS(Int)= 0.00000191 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000191 Iteration 1 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06332 -0.00001 0.00000 -0.00003 -0.00003 2.06329 R2 2.90548 0.00003 0.00000 0.00035 0.00035 2.90582 R3 2.06511 0.00009 0.00000 -0.00004 -0.00004 2.06507 R4 2.06206 -0.00008 0.00000 -0.00002 -0.00002 2.06204 R5 2.06332 -0.00001 0.00000 -0.00003 -0.00003 2.06329 R6 2.06511 0.00009 0.00000 -0.00004 -0.00004 2.06506 R7 2.06206 -0.00008 0.00000 -0.00002 -0.00002 2.06204 A1 1.94796 -0.00002 0.00000 0.00011 0.00010 1.94806 A2 1.84903 0.00098 0.00000 0.00302 0.00302 1.85205 A3 1.89378 -0.00092 0.00000 -0.00307 -0.00307 1.89071 A4 1.93869 0.00059 0.00000 0.00171 0.00171 1.94040 A5 1.95809 -0.00056 0.00000 -0.00153 -0.00153 1.95656 A6 1.87129 -0.00001 0.00000 -0.00009 -0.00009 1.87120 A7 1.94796 -0.00002 0.00000 0.00011 0.00010 1.94806 A8 1.93868 0.00059 0.00000 0.00171 0.00171 1.94039 A9 1.95809 -0.00056 0.00000 -0.00153 -0.00153 1.95657 A10 1.84903 0.00098 0.00000 0.00302 0.00302 1.85205 A11 1.89378 -0.00092 0.00000 -0.00307 -0.00307 1.89071 A12 1.87129 -0.00001 0.00000 -0.00009 -0.00009 1.87120 D1 -0.39270 -0.00282 0.00000 0.00000 0.00000 -0.39270 D2 1.66657 -0.00122 0.00000 0.00498 0.00498 1.67155 D3 -2.52243 -0.00121 0.00000 0.00501 0.00501 -2.51742 D4 1.66658 -0.00122 0.00000 0.00498 0.00498 1.67156 D5 -2.55733 0.00037 0.00000 0.00996 0.00996 -2.54737 D6 -0.46315 0.00039 0.00000 0.00999 0.00999 -0.45316 D7 -2.52243 -0.00121 0.00000 0.00501 0.00501 -2.51742 D8 -0.46316 0.00039 0.00000 0.00999 0.00999 -0.45317 D9 1.63102 0.00041 0.00000 0.01002 0.01002 1.64104 Item Value Threshold Converged? Maximum Force 0.000122 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.007732 0.001800 NO RMS Displacement 0.003255 0.001200 NO Predicted change in Energy=-3.320812D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.738419 -0.207700 1.866386 2 6 0 0.003056 -0.006352 1.090627 3 6 0 1.430852 0.006354 1.661366 4 1 0 1.433269 0.207700 2.734483 5 1 0 -0.260237 0.964699 0.664109 6 1 0 -0.116640 -0.749262 0.300412 7 1 0 1.915599 -0.964699 1.533867 8 1 0 2.062281 0.749263 1.171401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091845 0.000000 3 C 2.189426 1.537695 0.000000 4 H 2.375369 2.189427 1.091846 0.000000 5 H 1.746037 1.092785 2.184657 2.779831 0.000000 6 H 1.769794 1.091184 2.194967 3.040180 1.757998 7 H 2.779825 2.184654 1.092785 1.746037 3.035345 8 H 3.040181 2.194968 1.091184 1.769794 2.387016 6 7 8 6 H 0.000000 7 H 2.387010 0.000000 8 H 2.784222 1.758000 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.1229729 19.7573568 19.7264080 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1009947690 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.71D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000140 0.001134 0.000350 Rot= 1.000000 -0.000095 -0.000000 0.000237 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8555252515 A.U. after 5 cycles NFock= 5 Conv=0.93D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000255733 -0.003109585 -0.000562676 2 6 -0.000269322 0.004738172 0.000556998 3 6 -0.000188802 -0.004738176 0.000589070 4 1 0.000202762 0.003109309 -0.000583956 5 1 0.000000881 0.000000612 0.000000219 6 1 0.000000491 -0.000001029 0.000000890 7 1 -0.000000667 -0.000000527 -0.000000862 8 1 -0.000001075 0.000001224 0.000000317 ------------------------------------------------------------------- Cartesian Forces: Max 0.004738176 RMS 0.001655389 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002507383 RMS 0.000737987 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 676 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.33D-06 DEPred=-3.32D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.34D-02 DXNew= 5.0454D-01 7.0151D-02 Trust test= 1.00D+00 RLast= 2.34D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01184 0.05216 0.05315 0.05411 0.16000 Eigenvalues --- 0.16000 0.16000 0.16004 0.16015 0.16745 Eigenvalues --- 0.28279 0.34634 0.34636 0.34636 0.34636 Eigenvalues --- 0.34637 0.356531000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.18415026D-02 Quartic linear search produced a step of 0.00252. Iteration 1 RMS(Cart)= 0.00001839 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06329 -0.00000 -0.00000 -0.00000 -0.00000 2.06329 R2 2.90582 -0.00000 0.00000 -0.00000 -0.00000 2.90582 R3 2.06507 0.00000 -0.00000 -0.00000 -0.00000 2.06507 R4 2.06204 0.00000 -0.00000 0.00000 0.00000 2.06204 R5 2.06329 -0.00000 -0.00000 -0.00000 -0.00000 2.06329 R6 2.06506 0.00000 -0.00000 -0.00000 -0.00000 2.06506 R7 2.06204 0.00000 -0.00000 0.00000 0.00000 2.06204 A1 1.94806 -0.00001 0.00000 -0.00003 -0.00003 1.94803 A2 1.85205 0.00086 0.00001 0.00001 0.00002 1.85206 A3 1.89071 -0.00081 -0.00001 0.00001 0.00000 1.89071 A4 1.94040 0.00045 0.00000 -0.00000 0.00000 1.94040 A5 1.95656 -0.00045 -0.00000 0.00000 -0.00000 1.95656 A6 1.87120 0.00001 -0.00000 0.00002 0.00002 1.87122 A7 1.94806 -0.00001 0.00000 -0.00003 -0.00003 1.94803 A8 1.94039 0.00045 0.00000 -0.00000 0.00000 1.94039 A9 1.95657 -0.00045 -0.00000 0.00000 -0.00000 1.95656 A10 1.85205 0.00086 0.00001 0.00001 0.00002 1.85206 A11 1.89071 -0.00081 -0.00001 0.00001 0.00000 1.89071 A12 1.87120 0.00001 -0.00000 0.00002 0.00002 1.87122 D1 -0.39270 -0.00251 0.00000 0.00000 0.00000 -0.39270 D2 1.67155 -0.00114 0.00001 -0.00001 0.00000 1.67156 D3 -2.51742 -0.00113 0.00001 0.00001 0.00002 -2.51740 D4 1.67156 -0.00114 0.00001 -0.00001 0.00000 1.67156 D5 -2.54737 0.00023 0.00003 -0.00002 0.00000 -2.54737 D6 -0.45316 0.00024 0.00003 0.00000 0.00003 -0.45314 D7 -2.51742 -0.00113 0.00001 0.00001 0.00002 -2.51740 D8 -0.45317 0.00024 0.00003 0.00000 0.00003 -0.45314 D9 1.64104 0.00026 0.00003 0.00002 0.00005 1.64109 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000056 0.001800 YES RMS Displacement 0.000018 0.001200 YES Predicted change in Energy=-7.587345D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0918 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5377 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0928 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0912 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0918 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0928 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0912 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.6156 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.1145 -DE/DX = 0.0009 ! ! A3 A(1,2,6) 108.3299 -DE/DX = -0.0008 ! ! A4 A(3,2,5) 111.1765 -DE/DX = 0.0005 ! ! A5 A(3,2,6) 112.1028 -DE/DX = -0.0004 ! ! A6 A(5,2,6) 107.2119 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.6156 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.1762 -DE/DX = 0.0005 ! ! A9 A(2,3,8) 112.1029 -DE/DX = -0.0004 ! ! A10 A(4,3,7) 106.1145 -DE/DX = 0.0009 ! ! A11 A(4,3,8) 108.3299 -DE/DX = -0.0008 ! ! A12 A(7,3,8) 107.2121 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -22.5002 -DE/DX = -0.0025 ! ! D2 D(1,2,3,7) 95.773 -DE/DX = -0.0011 ! ! D3 D(1,2,3,8) -144.2377 -DE/DX = -0.0011 ! ! D4 D(5,2,3,4) 95.7732 -DE/DX = -0.0011 ! ! D5 D(5,2,3,7) -145.9536 -DE/DX = 0.0002 ! ! D6 D(5,2,3,8) -25.9643 -DE/DX = 0.0002 ! ! D7 D(6,2,3,4) -144.2376 -DE/DX = -0.0011 ! ! D8 D(6,2,3,7) -25.9645 -DE/DX = 0.0002 ! ! D9 D(6,2,3,8) 94.0248 -DE/DX = 0.0003 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00068587 RMS(Int)= 0.00126477 Iteration 2 RMS(Cart)= 0.00000155 RMS(Int)= 0.00126477 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126477 Iteration 1 RMS(Cart)= 0.00040292 RMS(Int)= 0.00074314 Iteration 2 RMS(Cart)= 0.00023678 RMS(Int)= 0.00082828 Iteration 3 RMS(Cart)= 0.00013915 RMS(Int)= 0.00094317 Iteration 4 RMS(Cart)= 0.00008178 RMS(Int)= 0.00102581 Iteration 5 RMS(Cart)= 0.00004806 RMS(Int)= 0.00107834 Iteration 6 RMS(Cart)= 0.00002824 RMS(Int)= 0.00111038 Iteration 7 RMS(Cart)= 0.00001660 RMS(Int)= 0.00112956 Iteration 8 RMS(Cart)= 0.00000976 RMS(Int)= 0.00114096 Iteration 9 RMS(Cart)= 0.00000573 RMS(Int)= 0.00114769 Iteration 10 RMS(Cart)= 0.00000337 RMS(Int)= 0.00115167 Iteration 11 RMS(Cart)= 0.00000198 RMS(Int)= 0.00115401 Iteration 12 RMS(Cart)= 0.00000116 RMS(Int)= 0.00115538 Iteration 13 RMS(Cart)= 0.00000068 RMS(Int)= 0.00115619 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.738376 -0.205137 1.867005 2 6 0 0.003175 -0.007524 1.090359 3 6 0 1.430951 0.007526 1.661089 4 1 0 1.432811 0.205138 2.734902 5 1 0 -0.260092 0.963632 0.664064 6 1 0 -0.116978 -0.750308 0.300094 7 1 0 1.915525 -0.963633 1.533734 8 1 0 2.062745 0.750309 1.171404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091846 0.000000 3 C 2.189430 1.537695 0.000000 4 H 2.373947 2.189431 1.091846 0.000000 5 H 1.744088 1.092785 2.183535 2.780217 0.000000 6 H 1.771597 1.091184 2.196065 3.040232 1.757995 7 H 2.780211 2.183531 1.092785 1.744088 3.033806 8 H 3.040233 2.196067 1.091184 1.771597 2.387147 6 7 8 6 H 0.000000 7 H 2.387141 0.000000 8 H 2.786077 1.757997 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.1246903 19.7596027 19.7241725 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1011163763 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.71D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000115 -0.001089 -0.000286 Rot= 1.000000 0.000091 0.000000 -0.000227 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8554690859 A.U. after 6 cycles NFock= 6 Conv=0.23D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000285235 -0.003421943 -0.000610275 2 6 -0.000319874 0.005422210 0.000620368 3 6 -0.000195836 -0.005422222 0.000669848 4 1 0.000214192 0.003421679 -0.000638782 5 1 0.000002817 0.000012598 -0.000192302 6 1 -0.000013506 -0.000061456 0.000164399 7 1 0.000130618 -0.000012513 -0.000141670 8 1 -0.000103646 0.000061647 0.000128414 ------------------------------------------------------------------- Cartesian Forces: Max 0.005422222 RMS 0.001873464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002801689 RMS 0.000827214 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 677 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01184 0.05199 0.05315 0.05427 0.16000 Eigenvalues --- 0.16000 0.16000 0.16005 0.16014 0.16745 Eigenvalues --- 0.28279 0.34634 0.34636 0.34636 0.34636 Eigenvalues --- 0.34637 0.356531000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.70191346D-06 EMin= 1.18418915D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00326878 RMS(Int)= 0.00000856 Iteration 2 RMS(Cart)= 0.00000834 RMS(Int)= 0.00000193 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000193 Iteration 1 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06329 -0.00001 0.00000 -0.00003 -0.00003 2.06326 R2 2.90582 0.00003 0.00000 0.00034 0.00034 2.90617 R3 2.06507 0.00009 0.00000 -0.00004 -0.00004 2.06502 R4 2.06204 -0.00008 0.00000 -0.00002 -0.00002 2.06202 R5 2.06329 -0.00001 0.00000 -0.00003 -0.00003 2.06326 R6 2.06506 0.00009 0.00000 -0.00004 -0.00004 2.06502 R7 2.06204 -0.00008 0.00000 -0.00002 -0.00002 2.06202 A1 1.94806 -0.00002 0.00000 0.00011 0.00010 1.94817 A2 1.84908 0.00097 0.00000 0.00303 0.00303 1.85211 A3 1.89354 -0.00092 0.00000 -0.00308 -0.00308 1.89045 A4 1.93883 0.00058 0.00000 0.00172 0.00172 1.94055 A5 1.95811 -0.00056 0.00000 -0.00153 -0.00153 1.95658 A6 1.87120 -0.00001 0.00000 -0.00009 -0.00009 1.87111 A7 1.94807 -0.00002 0.00000 0.00011 0.00010 1.94817 A8 1.93883 0.00058 0.00000 0.00172 0.00172 1.94054 A9 1.95812 -0.00056 0.00000 -0.00153 -0.00153 1.95658 A10 1.84908 0.00097 0.00000 0.00303 0.00303 1.85211 A11 1.89354 -0.00092 0.00000 -0.00308 -0.00308 1.89045 A12 1.87120 -0.00001 0.00000 -0.00009 -0.00009 1.87111 D1 -0.38398 -0.00280 0.00000 0.00000 0.00000 -0.38398 D2 1.67553 -0.00121 0.00000 0.00500 0.00500 1.68053 D3 -2.51348 -0.00120 0.00000 0.00503 0.00503 -2.50845 D4 1.67553 -0.00121 0.00000 0.00500 0.00500 1.68054 D5 -2.54815 0.00037 0.00000 0.01000 0.01000 -2.53814 D6 -0.45397 0.00039 0.00000 0.01004 0.01004 -0.44394 D7 -2.51348 -0.00120 0.00000 0.00503 0.00503 -2.50845 D8 -0.45397 0.00039 0.00000 0.01004 0.01004 -0.44394 D9 1.64020 0.00041 0.00000 0.01007 0.01007 1.65027 Item Value Threshold Converged? Maximum Force 0.000122 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.007760 0.001800 NO RMS Displacement 0.003269 0.001200 NO Predicted change in Energy=-3.337748D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.738966 -0.203262 1.867093 2 6 0 0.002949 -0.006298 1.090649 3 6 0 1.430915 0.006299 1.661455 4 1 0 1.433178 0.203262 2.735373 5 1 0 -0.258746 0.963315 0.659958 6 1 0 -0.118059 -0.752339 0.303603 7 1 0 1.917380 -0.963316 1.529831 8 1 0 2.061110 0.752339 1.174691 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091832 0.000000 3 C 2.189654 1.537877 0.000000 4 H 2.374316 2.189655 1.091832 0.000000 5 H 1.746049 1.092762 2.184910 2.783457 0.000000 6 H 1.769608 1.091174 2.195134 3.038587 1.757911 7 H 2.783451 2.184906 1.092762 1.746049 3.033828 8 H 3.038588 2.195136 1.091174 1.769608 2.385622 6 7 8 6 H 0.000000 7 H 2.385615 0.000000 8 H 2.787764 1.757913 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.1311365 19.7526096 19.7225473 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0988955749 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.71D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000137 0.001140 0.000345 Rot= 1.000000 -0.000095 0.000000 0.000238 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8554724342 A.U. after 5 cycles NFock= 5 Conv=0.92D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000248343 -0.003085256 -0.000545366 2 6 -0.000261682 0.004701337 0.000539798 3 6 -0.000182483 -0.004701339 0.000571351 4 1 0.000196170 0.003084989 -0.000566318 5 1 0.000000890 0.000000621 0.000000197 6 1 0.000000494 -0.000001031 0.000000881 7 1 -0.000000665 -0.000000538 -0.000000861 8 1 -0.000001067 0.000001217 0.000000317 ------------------------------------------------------------------- Cartesian Forces: Max 0.004701339 RMS 0.001641633 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002485672 RMS 0.000731572 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 677 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.35D-06 DEPred=-3.34D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.35D-02 DXNew= 5.0454D-01 7.0469D-02 Trust test= 1.00D+00 RLast= 2.35D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01180 0.05216 0.05314 0.05410 0.16000 Eigenvalues --- 0.16000 0.16000 0.16004 0.16015 0.16745 Eigenvalues --- 0.28280 0.34634 0.34636 0.34636 0.34636 Eigenvalues --- 0.34637 0.356541000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.17965526D-02 Quartic linear search produced a step of 0.00254. Iteration 1 RMS(Cart)= 0.00001841 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06326 -0.00000 -0.00000 -0.00000 -0.00000 2.06326 R2 2.90617 -0.00000 0.00000 -0.00000 -0.00000 2.90617 R3 2.06502 0.00000 -0.00000 -0.00000 -0.00000 2.06502 R4 2.06202 0.00000 -0.00000 0.00000 0.00000 2.06202 R5 2.06326 -0.00000 -0.00000 -0.00000 -0.00000 2.06326 R6 2.06502 0.00000 -0.00000 -0.00000 -0.00000 2.06502 R7 2.06202 0.00000 -0.00000 0.00000 0.00000 2.06202 A1 1.94817 -0.00001 0.00000 -0.00003 -0.00003 1.94814 A2 1.85211 0.00085 0.00001 0.00001 0.00002 1.85213 A3 1.89045 -0.00080 -0.00001 0.00001 0.00000 1.89045 A4 1.94055 0.00045 0.00000 -0.00000 0.00000 1.94055 A5 1.95658 -0.00044 -0.00000 0.00000 -0.00000 1.95658 A6 1.87111 0.00001 -0.00000 0.00002 0.00002 1.87112 A7 1.94817 -0.00001 0.00000 -0.00003 -0.00003 1.94814 A8 1.94054 0.00045 0.00000 -0.00000 0.00000 1.94055 A9 1.95658 -0.00044 -0.00000 0.00000 -0.00000 1.95658 A10 1.85211 0.00085 0.00001 0.00001 0.00002 1.85213 A11 1.89045 -0.00080 -0.00001 0.00001 0.00000 1.89045 A12 1.87111 0.00001 -0.00000 0.00002 0.00002 1.87113 D1 -0.38398 -0.00249 0.00000 0.00000 0.00000 -0.38397 D2 1.68053 -0.00113 0.00001 -0.00001 0.00000 1.68053 D3 -2.50845 -0.00112 0.00001 0.00001 0.00002 -2.50842 D4 1.68054 -0.00113 0.00001 -0.00001 0.00000 1.68054 D5 -2.53814 0.00022 0.00003 -0.00002 0.00001 -2.53814 D6 -0.44394 0.00024 0.00003 0.00000 0.00003 -0.44391 D7 -2.50845 -0.00112 0.00001 0.00001 0.00002 -2.50842 D8 -0.44394 0.00024 0.00003 0.00000 0.00003 -0.44391 D9 1.65027 0.00025 0.00003 0.00002 0.00005 1.65031 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000056 0.001800 YES RMS Displacement 0.000018 0.001200 YES Predicted change in Energy=-7.513157D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0918 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5379 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0928 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0912 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0918 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0928 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0912 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.6217 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.1182 -DE/DX = 0.0008 ! ! A3 A(1,2,6) 108.3149 -DE/DX = -0.0008 ! ! A4 A(3,2,5) 111.1852 -DE/DX = 0.0004 ! ! A5 A(3,2,6) 112.1039 -DE/DX = -0.0004 ! ! A6 A(5,2,6) 107.2065 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.6217 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.1849 -DE/DX = 0.0004 ! ! A9 A(2,3,8) 112.104 -DE/DX = -0.0004 ! ! A10 A(4,3,7) 106.1182 -DE/DX = 0.0008 ! ! A11 A(4,3,8) 108.3148 -DE/DX = -0.0008 ! ! A12 A(7,3,8) 107.2067 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -22.0002 -DE/DX = -0.0025 ! ! D2 D(1,2,3,7) 96.2874 -DE/DX = -0.0011 ! ! D3 D(1,2,3,8) -143.7235 -DE/DX = -0.0011 ! ! D4 D(5,2,3,4) 96.2876 -DE/DX = -0.0011 ! ! D5 D(5,2,3,7) -145.4249 -DE/DX = 0.0002 ! ! D6 D(5,2,3,8) -25.4357 -DE/DX = 0.0002 ! ! D7 D(6,2,3,4) -143.7234 -DE/DX = -0.0011 ! ! D8 D(6,2,3,7) -25.4358 -DE/DX = 0.0002 ! ! D9 D(6,2,3,8) 94.5533 -DE/DX = 0.0003 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00068552 RMS(Int)= 0.00126474 Iteration 2 RMS(Cart)= 0.00000155 RMS(Int)= 0.00126474 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126474 Iteration 1 RMS(Cart)= 0.00040270 RMS(Int)= 0.00074308 Iteration 2 RMS(Cart)= 0.00023664 RMS(Int)= 0.00082823 Iteration 3 RMS(Cart)= 0.00013906 RMS(Int)= 0.00094310 Iteration 4 RMS(Cart)= 0.00008172 RMS(Int)= 0.00102573 Iteration 5 RMS(Cart)= 0.00004802 RMS(Int)= 0.00107825 Iteration 6 RMS(Cart)= 0.00002822 RMS(Int)= 0.00111027 Iteration 7 RMS(Cart)= 0.00001659 RMS(Int)= 0.00112945 Iteration 8 RMS(Cart)= 0.00000975 RMS(Int)= 0.00114084 Iteration 9 RMS(Cart)= 0.00000573 RMS(Int)= 0.00114758 Iteration 10 RMS(Cart)= 0.00000337 RMS(Int)= 0.00115155 Iteration 11 RMS(Cart)= 0.00000198 RMS(Int)= 0.00115389 Iteration 12 RMS(Cart)= 0.00000116 RMS(Int)= 0.00115526 Iteration 13 RMS(Cart)= 0.00000068 RMS(Int)= 0.00115607 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.738924 -0.200697 1.867698 2 6 0 0.003065 -0.007471 1.090386 3 6 0 1.431011 0.007472 1.661185 4 1 0 1.432730 0.200698 2.735782 5 1 0 -0.258601 0.962248 0.659916 6 1 0 -0.118393 -0.753386 0.303289 7 1 0 1.917304 -0.962249 1.529701 8 1 0 2.061568 0.753386 1.174694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091832 0.000000 3 C 2.189658 1.537877 0.000000 4 H 2.372924 2.189659 1.091833 0.000000 5 H 1.744101 1.092762 2.183787 2.783843 0.000000 6 H 1.771411 1.091175 2.196233 3.038631 1.757908 7 H 2.783837 2.183783 1.092762 1.744101 3.032289 8 H 3.038632 2.196234 1.091175 1.771412 2.385750 6 7 8 6 H 0.000000 7 H 2.385743 0.000000 8 H 2.789612 1.757910 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.1328339 19.7548084 19.7203634 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0990172276 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.71D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000112 -0.001090 -0.000280 Rot= 1.000000 0.000091 0.000000 -0.000228 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8554167347 A.U. after 6 cycles NFock= 6 Conv=0.23D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000277107 -0.003397514 -0.000591767 2 6 -0.000311449 0.005385585 0.000601666 3 6 -0.000189053 -0.005385597 0.000650498 4 1 0.000207310 0.003397261 -0.000619764 5 1 0.000003060 0.000011697 -0.000192342 6 1 -0.000013535 -0.000060870 0.000164811 7 1 0.000130463 -0.000011614 -0.000141842 8 1 -0.000103903 0.000061052 0.000128741 ------------------------------------------------------------------- Cartesian Forces: Max 0.005385597 RMS 0.001859684 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002779727 RMS 0.000820743 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 678 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01180 0.05199 0.05314 0.05426 0.16000 Eigenvalues --- 0.16000 0.16000 0.16005 0.16014 0.16745 Eigenvalues --- 0.28280 0.34634 0.34636 0.34636 0.34636 Eigenvalues --- 0.34637 0.356541000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.73555953D-06 EMin= 1.17969182D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00328278 RMS(Int)= 0.00000863 Iteration 2 RMS(Cart)= 0.00000841 RMS(Int)= 0.00000194 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000194 Iteration 1 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06326 -0.00001 0.00000 -0.00003 -0.00003 2.06324 R2 2.90617 0.00003 0.00000 0.00034 0.00034 2.90651 R3 2.06502 0.00009 0.00000 -0.00005 -0.00005 2.06498 R4 2.06202 -0.00008 0.00000 -0.00002 -0.00002 2.06200 R5 2.06327 -0.00001 0.00000 -0.00003 -0.00003 2.06324 R6 2.06502 0.00009 0.00000 -0.00005 -0.00005 2.06497 R7 2.06202 -0.00008 0.00000 -0.00002 -0.00002 2.06200 A1 1.94817 -0.00002 0.00000 0.00010 0.00010 1.94827 A2 1.84915 0.00096 0.00000 0.00305 0.00304 1.85219 A3 1.89327 -0.00091 0.00000 -0.00310 -0.00310 1.89018 A4 1.93898 0.00058 0.00000 0.00172 0.00172 1.94070 A5 1.95813 -0.00055 0.00000 -0.00154 -0.00154 1.95659 A6 1.87110 -0.00001 0.00000 -0.00009 -0.00009 1.87101 A7 1.94817 -0.00002 0.00000 0.00010 0.00010 1.94827 A8 1.93898 0.00058 0.00000 0.00172 0.00172 1.94070 A9 1.95813 -0.00055 0.00000 -0.00154 -0.00154 1.95660 A10 1.84915 0.00096 0.00000 0.00305 0.00304 1.85219 A11 1.89327 -0.00091 0.00000 -0.00310 -0.00310 1.89018 A12 1.87111 -0.00001 0.00000 -0.00009 -0.00009 1.87102 D1 -0.37525 -0.00278 0.00000 0.00000 0.00000 -0.37525 D2 1.68451 -0.00120 0.00000 0.00502 0.00503 1.68953 D3 -2.50451 -0.00119 0.00000 0.00506 0.00506 -2.49945 D4 1.68451 -0.00120 0.00000 0.00502 0.00503 1.68953 D5 -2.53892 0.00037 0.00000 0.01005 0.01005 -2.52887 D6 -0.44475 0.00039 0.00000 0.01008 0.01008 -0.43467 D7 -2.50451 -0.00119 0.00000 0.00506 0.00506 -2.49945 D8 -0.44475 0.00039 0.00000 0.01008 0.01008 -0.43467 D9 1.64942 0.00041 0.00000 0.01012 0.01011 1.65954 Item Value Threshold Converged? Maximum Force 0.000123 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.007788 0.001800 NO RMS Displacement 0.003283 0.001200 NO Predicted change in Energy=-3.354709D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.739506 -0.198812 1.867784 2 6 0 0.002842 -0.006238 1.090671 3 6 0 1.430977 0.006240 1.661545 4 1 0 1.433093 0.198812 2.736245 5 1 0 -0.257248 0.961910 0.655795 6 1 0 -0.119488 -0.755409 0.306821 7 1 0 1.919165 -0.961912 1.525782 8 1 0 2.059927 0.755410 1.178008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091819 0.000000 3 C 2.189880 1.538058 0.000000 4 H 2.373292 2.189881 1.091819 0.000000 5 H 1.746072 1.092738 2.185164 2.787085 0.000000 6 H 1.769414 1.091165 2.195297 3.036963 1.757824 7 H 2.787079 2.185160 1.092738 1.746072 3.032283 8 H 3.036964 2.195298 1.091166 1.769414 2.384249 6 7 8 6 H 0.000000 7 H 2.384243 0.000000 8 H 2.791306 1.757826 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.1392381 19.7478813 19.7187206 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0968084951 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.71D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000135 0.001146 0.000339 Rot= 1.000000 -0.000096 0.000000 0.000239 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8554200999 A.U. after 5 cycles NFock= 5 Conv=0.91D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000240837 -0.003058505 -0.000527872 2 6 -0.000253906 0.004660807 0.000522421 3 6 -0.000176142 -0.004660806 0.000553410 4 1 0.000189534 0.003058249 -0.000548465 5 1 0.000000899 0.000000629 0.000000173 6 1 0.000000497 -0.000001032 0.000000872 7 1 -0.000000661 -0.000000549 -0.000000858 8 1 -0.000001058 0.000001208 0.000000317 ------------------------------------------------------------------- Cartesian Forces: Max 0.004660807 RMS 0.001626623 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002462096 RMS 0.000724609 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 678 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.37D-06 DEPred=-3.35D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.36D-02 DXNew= 5.0454D-01 7.0786D-02 Trust test= 1.00D+00 RLast= 2.36D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01175 0.05216 0.05313 0.05408 0.16000 Eigenvalues --- 0.16000 0.16000 0.16005 0.16014 0.16745 Eigenvalues --- 0.28280 0.34634 0.34636 0.34636 0.34636 Eigenvalues --- 0.34637 0.356551000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.17518970D-02 Quartic linear search produced a step of 0.00257. Iteration 1 RMS(Cart)= 0.00001842 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06324 -0.00000 -0.00000 -0.00000 -0.00000 2.06324 R2 2.90651 -0.00000 0.00000 -0.00000 -0.00000 2.90651 R3 2.06498 0.00000 -0.00000 -0.00000 -0.00000 2.06498 R4 2.06200 0.00000 -0.00000 0.00000 0.00000 2.06200 R5 2.06324 -0.00000 -0.00000 -0.00000 -0.00000 2.06324 R6 2.06497 0.00000 -0.00000 -0.00000 -0.00000 2.06497 R7 2.06200 0.00000 -0.00000 0.00000 0.00000 2.06200 A1 1.94827 -0.00001 0.00000 -0.00003 -0.00003 1.94824 A2 1.85219 0.00084 0.00001 0.00001 0.00002 1.85221 A3 1.89018 -0.00080 -0.00001 0.00001 0.00000 1.89018 A4 1.94070 0.00044 0.00000 -0.00000 0.00000 1.94071 A5 1.95659 -0.00044 -0.00000 0.00000 -0.00000 1.95659 A6 1.87101 0.00001 -0.00000 0.00002 0.00002 1.87103 A7 1.94827 -0.00001 0.00000 -0.00003 -0.00003 1.94824 A8 1.94070 0.00044 0.00000 -0.00000 0.00000 1.94070 A9 1.95660 -0.00044 -0.00000 0.00000 -0.00000 1.95659 A10 1.85219 0.00084 0.00001 0.00001 0.00002 1.85221 A11 1.89018 -0.00080 -0.00001 0.00001 0.00000 1.89018 A12 1.87102 0.00001 -0.00000 0.00002 0.00002 1.87103 D1 -0.37525 -0.00246 0.00000 0.00000 0.00000 -0.37525 D2 1.68953 -0.00112 0.00001 -0.00001 0.00000 1.68954 D3 -2.49945 -0.00111 0.00001 0.00001 0.00002 -2.49942 D4 1.68953 -0.00112 0.00001 -0.00001 0.00000 1.68954 D5 -2.52887 0.00022 0.00003 -0.00002 0.00001 -2.52886 D6 -0.43467 0.00024 0.00003 0.00000 0.00003 -0.43464 D7 -2.49945 -0.00111 0.00001 0.00001 0.00002 -2.49942 D8 -0.43467 0.00024 0.00003 0.00000 0.00003 -0.43464 D9 1.65954 0.00025 0.00003 0.00002 0.00005 1.65959 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000056 0.001800 YES RMS Displacement 0.000018 0.001200 YES Predicted change in Energy=-7.433429D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0918 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5381 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0927 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0912 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0918 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0927 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0912 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.6278 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.1227 -DE/DX = 0.0008 ! ! A3 A(1,2,6) 108.2991 -DE/DX = -0.0008 ! ! A4 A(3,2,5) 111.1942 -DE/DX = 0.0004 ! ! A5 A(3,2,6) 112.1045 -DE/DX = -0.0004 ! ! A6 A(5,2,6) 107.2012 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.6278 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.1939 -DE/DX = 0.0004 ! ! A9 A(2,3,8) 112.1046 -DE/DX = -0.0004 ! ! A10 A(4,3,7) 106.1227 -DE/DX = 0.0008 ! ! A11 A(4,3,8) 108.2991 -DE/DX = -0.0008 ! ! A12 A(7,3,8) 107.2014 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -21.5002 -DE/DX = -0.0025 ! ! D2 D(1,2,3,7) 96.803 -DE/DX = -0.0011 ! ! D3 D(1,2,3,8) -143.2079 -DE/DX = -0.0011 ! ! D4 D(5,2,3,4) 96.8032 -DE/DX = -0.0011 ! ! D5 D(5,2,3,7) -144.8936 -DE/DX = 0.0002 ! ! D6 D(5,2,3,8) -24.9045 -DE/DX = 0.0002 ! ! D7 D(6,2,3,4) -143.2078 -DE/DX = -0.0011 ! ! D8 D(6,2,3,7) -24.9046 -DE/DX = 0.0002 ! ! D9 D(6,2,3,8) 95.0845 -DE/DX = 0.0003 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00068517 RMS(Int)= 0.00126471 Iteration 2 RMS(Cart)= 0.00000156 RMS(Int)= 0.00126471 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126471 Iteration 1 RMS(Cart)= 0.00040248 RMS(Int)= 0.00074303 Iteration 2 RMS(Cart)= 0.00023650 RMS(Int)= 0.00082817 Iteration 3 RMS(Cart)= 0.00013897 RMS(Int)= 0.00094303 Iteration 4 RMS(Cart)= 0.00008166 RMS(Int)= 0.00102565 Iteration 5 RMS(Cart)= 0.00004799 RMS(Int)= 0.00107816 Iteration 6 RMS(Cart)= 0.00002820 RMS(Int)= 0.00111017 Iteration 7 RMS(Cart)= 0.00001657 RMS(Int)= 0.00112935 Iteration 8 RMS(Cart)= 0.00000974 RMS(Int)= 0.00114073 Iteration 9 RMS(Cart)= 0.00000572 RMS(Int)= 0.00114746 Iteration 10 RMS(Cart)= 0.00000336 RMS(Int)= 0.00115143 Iteration 11 RMS(Cart)= 0.00000198 RMS(Int)= 0.00115377 Iteration 12 RMS(Cart)= 0.00000116 RMS(Int)= 0.00115514 Iteration 13 RMS(Cart)= 0.00000068 RMS(Int)= 0.00115595 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.739465 -0.196246 1.868375 2 6 0 0.002956 -0.007412 1.090414 3 6 0 1.431071 0.007414 1.661281 4 1 0 1.432655 0.196246 2.736646 5 1 0 -0.257103 0.960843 0.655756 6 1 0 -0.119818 -0.756457 0.306513 7 1 0 1.919086 -0.960844 1.525655 8 1 0 2.060378 0.756458 1.178011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091819 0.000000 3 C 2.189884 1.538058 0.000000 4 H 2.371929 2.189885 1.091820 0.000000 5 H 1.744125 1.092738 2.184042 2.787470 0.000000 6 H 1.771218 1.091166 2.196395 3.036999 1.757821 7 H 2.787465 2.184038 1.092738 1.744125 3.030743 8 H 3.036999 2.196396 1.091166 1.771218 2.384375 6 7 8 6 H 0.000000 7 H 2.384368 0.000000 8 H 2.793148 1.757824 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.1409144 19.7500331 19.7165883 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0969301245 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.71D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000110 -0.001091 -0.000274 Rot= 1.000000 0.000091 0.000000 -0.000228 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8553649057 A.U. after 6 cycles NFock= 6 Conv=0.23D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000268865 -0.003370660 -0.000573082 2 6 -0.000302870 0.005345260 0.000582791 3 6 -0.000182262 -0.005345273 0.000630918 4 1 0.000200387 0.003370421 -0.000600538 5 1 0.000003303 0.000010792 -0.000192375 6 1 -0.000013562 -0.000060279 0.000165226 7 1 0.000130301 -0.000010712 -0.000142007 8 1 -0.000104162 0.000060451 0.000129067 ------------------------------------------------------------------- Cartesian Forces: Max 0.005345273 RMS 0.001844651 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002755901 RMS 0.000813727 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 679 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01175 0.05199 0.05313 0.05424 0.16000 Eigenvalues --- 0.16000 0.16000 0.16005 0.16014 0.16745 Eigenvalues --- 0.28280 0.34634 0.34636 0.34636 0.34636 Eigenvalues --- 0.34637 0.356551000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.76920670D-06 EMin= 1.17522399D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00329679 RMS(Int)= 0.00000871 Iteration 2 RMS(Cart)= 0.00000848 RMS(Int)= 0.00000196 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000196 Iteration 1 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06324 -0.00001 0.00000 -0.00003 -0.00003 2.06321 R2 2.90651 0.00003 0.00000 0.00034 0.00034 2.90685 R3 2.06498 0.00009 0.00000 -0.00005 -0.00005 2.06493 R4 2.06200 -0.00008 0.00000 -0.00002 -0.00002 2.06199 R5 2.06324 -0.00001 0.00000 -0.00003 -0.00003 2.06321 R6 2.06497 0.00009 0.00000 -0.00005 -0.00005 2.06493 R7 2.06200 -0.00008 0.00000 -0.00002 -0.00002 2.06199 A1 1.94828 -0.00002 0.00000 0.00010 0.00010 1.94838 A2 1.84923 0.00095 0.00000 0.00306 0.00306 1.85229 A3 1.89300 -0.00090 0.00000 -0.00311 -0.00311 1.88989 A4 1.93914 0.00058 0.00000 0.00173 0.00173 1.94087 A5 1.95814 -0.00055 0.00000 -0.00155 -0.00155 1.95660 A6 1.87101 -0.00001 0.00000 -0.00009 -0.00009 1.87092 A7 1.94828 -0.00002 0.00000 0.00010 0.00010 1.94838 A8 1.93914 0.00058 0.00000 0.00173 0.00173 1.94086 A9 1.95815 -0.00055 0.00000 -0.00155 -0.00155 1.95660 A10 1.84923 0.00095 0.00000 0.00306 0.00306 1.85229 A11 1.89300 -0.00090 0.00000 -0.00311 -0.00311 1.88989 A12 1.87101 -0.00001 0.00000 -0.00009 -0.00009 1.87093 D1 -0.36652 -0.00276 0.00000 0.00000 0.00000 -0.36652 D2 1.69351 -0.00119 0.00000 0.00505 0.00505 1.69855 D3 -2.49551 -0.00118 0.00000 0.00508 0.00508 -2.49043 D4 1.69351 -0.00119 0.00000 0.00505 0.00505 1.69856 D5 -2.52965 0.00037 0.00000 0.01009 0.01009 -2.51955 D6 -0.43547 0.00039 0.00000 0.01013 0.01013 -0.42535 D7 -2.49551 -0.00118 0.00000 0.00508 0.00508 -2.49043 D8 -0.43548 0.00039 0.00000 0.01013 0.01013 -0.42535 D9 1.65870 0.00040 0.00000 0.01016 0.01016 1.66885 Item Value Threshold Converged? Maximum Force 0.000123 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.007816 0.001800 NO RMS Displacement 0.003297 0.001200 NO Predicted change in Energy=-3.371680D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.740038 -0.194351 1.868458 2 6 0 0.002735 -0.006173 1.090694 3 6 0 1.431038 0.006175 1.661636 4 1 0 1.433013 0.194352 2.737101 5 1 0 -0.255743 0.960484 0.651621 6 1 0 -0.120927 -0.758473 0.310068 7 1 0 1.920952 -0.960485 1.521721 8 1 0 2.058731 0.758474 1.181352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091805 0.000000 3 C 2.190105 1.538238 0.000000 4 H 2.372294 2.190105 1.091806 0.000000 5 H 1.746104 1.092713 2.185422 2.790714 0.000000 6 H 1.769212 1.091157 2.195454 3.035308 1.757738 7 H 2.790708 2.185417 1.092713 1.746104 3.030708 8 H 3.035308 2.195455 1.091157 1.769212 2.382900 6 7 8 6 H 0.000000 7 H 2.382893 0.000000 8 H 2.794848 1.757741 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.1472714 19.7431763 19.7149306 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0947352281 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.71D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000133 0.001152 0.000333 Rot= 1.000000 -0.000096 0.000000 0.000240 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8553682879 A.U. after 5 cycles NFock= 5 Conv=0.89D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000233226 -0.003029331 -0.000510223 2 6 -0.000246006 0.004616579 0.000504898 3 6 -0.000169789 -0.004616576 0.000535279 4 1 0.000182866 0.003029088 -0.000530428 5 1 0.000000908 0.000000636 0.000000148 6 1 0.000000500 -0.000001034 0.000000863 7 1 -0.000000658 -0.000000560 -0.000000853 8 1 -0.000001048 0.000001198 0.000000317 ------------------------------------------------------------------- Cartesian Forces: Max 0.004616579 RMS 0.001610358 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002436655 RMS 0.000717098 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 679 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.38D-06 DEPred=-3.37D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.37D-02 DXNew= 5.0454D-01 7.1104D-02 Trust test= 1.00D+00 RLast= 2.37D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01171 0.05216 0.05313 0.05406 0.16000 Eigenvalues --- 0.16000 0.16000 0.16005 0.16014 0.16745 Eigenvalues --- 0.28281 0.34634 0.34636 0.34636 0.34636 Eigenvalues --- 0.34637 0.356561000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.17075698D-02 Quartic linear search produced a step of 0.00259. Iteration 1 RMS(Cart)= 0.00001842 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06321 -0.00000 -0.00000 -0.00000 -0.00000 2.06321 R2 2.90685 -0.00000 0.00000 -0.00000 -0.00000 2.90685 R3 2.06493 0.00000 -0.00000 -0.00000 -0.00000 2.06493 R4 2.06199 0.00000 -0.00000 0.00000 0.00000 2.06199 R5 2.06321 -0.00000 -0.00000 -0.00000 -0.00000 2.06321 R6 2.06493 0.00000 -0.00000 -0.00000 -0.00000 2.06493 R7 2.06199 0.00000 -0.00000 0.00000 0.00000 2.06199 A1 1.94838 -0.00001 0.00000 -0.00003 -0.00003 1.94835 A2 1.85229 0.00083 0.00001 0.00001 0.00002 1.85230 A3 1.88989 -0.00079 -0.00001 0.00001 0.00000 1.88989 A4 1.94087 0.00044 0.00000 -0.00000 0.00000 1.94087 A5 1.95660 -0.00043 -0.00000 0.00000 -0.00000 1.95660 A6 1.87092 0.00001 -0.00000 0.00002 0.00002 1.87094 A7 1.94838 -0.00001 0.00000 -0.00003 -0.00003 1.94835 A8 1.94086 0.00044 0.00000 -0.00000 0.00000 1.94087 A9 1.95660 -0.00043 -0.00000 0.00000 -0.00000 1.95660 A10 1.85229 0.00083 0.00001 0.00001 0.00002 1.85230 A11 1.88989 -0.00079 -0.00001 0.00001 0.00000 1.88989 A12 1.87093 0.00001 -0.00000 0.00002 0.00002 1.87094 D1 -0.36652 -0.00244 0.00000 0.00000 0.00000 -0.36652 D2 1.69855 -0.00111 0.00001 -0.00001 0.00000 1.69856 D3 -2.49043 -0.00109 0.00001 0.00001 0.00002 -2.49040 D4 1.69856 -0.00111 0.00001 -0.00001 0.00000 1.69856 D5 -2.51955 0.00022 0.00003 -0.00002 0.00001 -2.51955 D6 -0.42535 0.00023 0.00003 0.00000 0.00003 -0.42532 D7 -2.49043 -0.00109 0.00001 0.00001 0.00002 -2.49040 D8 -0.42535 0.00023 0.00003 0.00000 0.00003 -0.42532 D9 1.66885 0.00025 0.00003 0.00002 0.00005 1.66890 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000056 0.001800 YES RMS Displacement 0.000018 0.001200 YES Predicted change in Energy=-7.348197D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0918 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5382 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0927 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0912 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0918 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0927 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0912 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.6338 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.1282 -DE/DX = 0.0008 ! ! A3 A(1,2,6) 108.2825 -DE/DX = -0.0008 ! ! A4 A(3,2,5) 111.2035 -DE/DX = 0.0004 ! ! A5 A(3,2,6) 112.1048 -DE/DX = -0.0004 ! ! A6 A(5,2,6) 107.196 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.6338 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.2032 -DE/DX = 0.0004 ! ! A9 A(2,3,8) 112.1049 -DE/DX = -0.0004 ! ! A10 A(4,3,7) 106.1282 -DE/DX = 0.0008 ! ! A11 A(4,3,8) 108.2825 -DE/DX = -0.0008 ! ! A12 A(7,3,8) 107.1962 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -21.0002 -DE/DX = -0.0024 ! ! D2 D(1,2,3,7) 97.32 -DE/DX = -0.0011 ! ! D3 D(1,2,3,8) -142.691 -DE/DX = -0.0011 ! ! D4 D(5,2,3,4) 97.3202 -DE/DX = -0.0011 ! ! D5 D(5,2,3,7) -144.3597 -DE/DX = 0.0002 ! ! D6 D(5,2,3,8) -24.3706 -DE/DX = 0.0002 ! ! D7 D(6,2,3,4) -142.6909 -DE/DX = -0.0011 ! ! D8 D(6,2,3,7) -24.3707 -DE/DX = 0.0002 ! ! D9 D(6,2,3,8) 95.6183 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00068484 RMS(Int)= 0.00126468 Iteration 2 RMS(Cart)= 0.00000156 RMS(Int)= 0.00126468 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126468 Iteration 1 RMS(Cart)= 0.00040227 RMS(Int)= 0.00074298 Iteration 2 RMS(Cart)= 0.00023636 RMS(Int)= 0.00082812 Iteration 3 RMS(Cart)= 0.00013889 RMS(Int)= 0.00094296 Iteration 4 RMS(Cart)= 0.00008161 RMS(Int)= 0.00102557 Iteration 5 RMS(Cart)= 0.00004795 RMS(Int)= 0.00107806 Iteration 6 RMS(Cart)= 0.00002818 RMS(Int)= 0.00111007 Iteration 7 RMS(Cart)= 0.00001656 RMS(Int)= 0.00112924 Iteration 8 RMS(Cart)= 0.00000973 RMS(Int)= 0.00114062 Iteration 9 RMS(Cart)= 0.00000572 RMS(Int)= 0.00114735 Iteration 10 RMS(Cart)= 0.00000336 RMS(Int)= 0.00115132 Iteration 11 RMS(Cart)= 0.00000197 RMS(Int)= 0.00115365 Iteration 12 RMS(Cart)= 0.00000116 RMS(Int)= 0.00115503 Iteration 13 RMS(Cart)= 0.00000068 RMS(Int)= 0.00115583 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.739998 -0.191783 1.869036 2 6 0 0.002847 -0.007348 1.090444 3 6 0 1.431130 0.007350 1.661377 4 1 0 1.432586 0.191784 2.737492 5 1 0 -0.255598 0.959415 0.651585 6 1 0 -0.121253 -0.759522 0.309765 7 1 0 1.920871 -0.959416 1.521596 8 1 0 2.059176 0.759523 1.181357 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091806 0.000000 3 C 2.190108 1.538238 0.000000 4 H 2.370962 2.190109 1.091806 0.000000 5 H 1.744158 1.092713 2.184299 2.791099 0.000000 6 H 1.771016 1.091158 2.196552 3.035335 1.757736 7 H 2.791093 2.184295 1.092713 1.744158 3.029167 8 H 3.035335 2.196554 1.091158 1.771016 2.383022 6 7 8 6 H 0.000000 7 H 2.383016 0.000000 8 H 2.796684 1.757738 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.1489254 19.7452809 19.7128501 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0948567657 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.71D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000107 -0.001091 -0.000267 Rot= 1.000000 0.000091 0.000000 -0.000228 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8553136383 A.U. after 6 cycles NFock= 6 Conv=0.23D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000260522 -0.003341381 -0.000554248 2 6 -0.000294151 0.005301234 0.000563772 3 6 -0.000175474 -0.005301247 0.000611138 4 1 0.000193434 0.003341157 -0.000581135 5 1 0.000003547 0.000009882 -0.000192399 6 1 -0.000013586 -0.000059684 0.000165643 7 1 0.000130133 -0.000009807 -0.000142164 8 1 -0.000104425 0.000059845 0.000129394 ------------------------------------------------------------------- Cartesian Forces: Max 0.005301247 RMS 0.001828365 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002730214 RMS 0.000806166 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 680 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01171 0.05199 0.05312 0.05422 0.16000 Eigenvalues --- 0.16000 0.16000 0.16005 0.16013 0.16745 Eigenvalues --- 0.28281 0.34634 0.34636 0.34636 0.34636 Eigenvalues --- 0.34637 0.356561000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.80282679D-06 EMin= 1.17078909D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00331080 RMS(Int)= 0.00000878 Iteration 2 RMS(Cart)= 0.00000855 RMS(Int)= 0.00000198 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000198 Iteration 1 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06321 -0.00001 0.00000 -0.00003 -0.00003 2.06319 R2 2.90685 0.00003 0.00000 0.00034 0.00034 2.90719 R3 2.06493 0.00009 0.00000 -0.00005 -0.00005 2.06488 R4 2.06199 -0.00008 0.00000 -0.00002 -0.00002 2.06197 R5 2.06322 -0.00001 0.00000 -0.00003 -0.00003 2.06319 R6 2.06493 0.00009 0.00000 -0.00005 -0.00005 2.06488 R7 2.06199 -0.00008 0.00000 -0.00002 -0.00002 2.06197 A1 1.94838 -0.00002 0.00000 0.00010 0.00010 1.94848 A2 1.84932 0.00094 0.00000 0.00308 0.00307 1.85240 A3 1.89271 -0.00089 0.00000 -0.00312 -0.00313 1.88958 A4 1.93930 0.00057 0.00000 0.00173 0.00173 1.94104 A5 1.95815 -0.00054 0.00000 -0.00155 -0.00155 1.95660 A6 1.87092 -0.00001 0.00000 -0.00009 -0.00009 1.87083 A7 1.94838 -0.00002 0.00000 0.00010 0.00010 1.94848 A8 1.93930 0.00057 0.00000 0.00173 0.00173 1.94103 A9 1.95815 -0.00054 0.00000 -0.00155 -0.00155 1.95660 A10 1.84932 0.00094 0.00000 0.00308 0.00307 1.85240 A11 1.89271 -0.00089 0.00000 -0.00312 -0.00313 1.88958 A12 1.87092 -0.00001 0.00000 -0.00009 -0.00009 1.87084 D1 -0.35780 -0.00273 0.00000 0.00000 0.00000 -0.35780 D2 1.70253 -0.00118 0.00000 0.00507 0.00507 1.70760 D3 -2.48649 -0.00116 0.00000 0.00510 0.00510 -2.48138 D4 1.70253 -0.00118 0.00000 0.00507 0.00507 1.70760 D5 -2.52033 0.00037 0.00000 0.01014 0.01014 -2.51019 D6 -0.42616 0.00038 0.00000 0.01017 0.01017 -0.41598 D7 -2.48648 -0.00116 0.00000 0.00510 0.00510 -2.48138 D8 -0.42616 0.00038 0.00000 0.01017 0.01017 -0.41599 D9 1.66801 0.00040 0.00000 0.01021 0.01020 1.67822 Item Value Threshold Converged? Maximum Force 0.000123 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.007843 0.001800 NO RMS Displacement 0.003311 0.001200 NO Predicted change in Energy=-3.388647D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.740562 -0.189879 1.869117 2 6 0 0.002629 -0.006103 1.090718 3 6 0 1.431099 0.006104 1.661726 4 1 0 1.432939 0.189880 2.737940 5 1 0 -0.254232 0.959034 0.647435 6 1 0 -0.122377 -0.761530 0.313344 7 1 0 1.922742 -0.959036 1.517647 8 1 0 2.057523 0.761531 1.184724 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091793 0.000000 3 C 2.190327 1.538417 0.000000 4 H 2.371324 2.190328 1.091793 0.000000 5 H 1.746146 1.092688 2.185681 2.794343 0.000000 6 H 1.769002 1.091150 2.195606 3.033620 1.757654 7 H 2.794338 2.185677 1.092688 1.746147 3.029105 8 H 3.033621 2.195607 1.091150 1.769002 2.381574 6 7 8 6 H 0.000000 7 H 2.381567 0.000000 8 H 2.798389 1.757656 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.1552300 19.7384987 19.7111799 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0926774935 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.71D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000131 0.001157 0.000328 Rot= 1.000000 -0.000097 0.000000 0.000242 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8553170375 A.U. after 5 cycles NFock= 5 Conv=0.88D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000225524 -0.002997735 -0.000492447 2 6 -0.000237996 0.004568654 0.000487256 3 6 -0.000163434 -0.004568649 0.000516986 4 1 0.000176176 0.002997508 -0.000512236 5 1 0.000000917 0.000000642 0.000000121 6 1 0.000000502 -0.000001035 0.000000853 7 1 -0.000000653 -0.000000571 -0.000000848 8 1 -0.000001036 0.000001186 0.000000315 ------------------------------------------------------------------- Cartesian Forces: Max 0.004568654 RMS 0.001592842 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002409355 RMS 0.000709041 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 680 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.40D-06 DEPred=-3.39D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.38D-02 DXNew= 5.0454D-01 7.1422D-02 Trust test= 1.00D+00 RLast= 2.38D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01166 0.05216 0.05312 0.05404 0.16000 Eigenvalues --- 0.16000 0.16000 0.16005 0.16013 0.16745 Eigenvalues --- 0.28281 0.34634 0.34636 0.34636 0.34636 Eigenvalues --- 0.34637 0.356571000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.16636053D-02 Quartic linear search produced a step of 0.00261. Iteration 1 RMS(Cart)= 0.00001840 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06319 -0.00000 -0.00000 -0.00000 -0.00000 2.06319 R2 2.90719 -0.00000 0.00000 -0.00000 -0.00000 2.90719 R3 2.06488 0.00000 -0.00000 0.00000 -0.00000 2.06488 R4 2.06197 0.00000 -0.00000 0.00000 0.00000 2.06197 R5 2.06319 -0.00000 -0.00000 -0.00000 -0.00000 2.06319 R6 2.06488 0.00000 -0.00000 0.00000 -0.00000 2.06488 R7 2.06197 0.00000 -0.00000 0.00000 0.00000 2.06198 A1 1.94848 -0.00001 0.00000 -0.00003 -0.00003 1.94845 A2 1.85240 0.00082 0.00001 0.00001 0.00002 1.85241 A3 1.88958 -0.00078 -0.00001 0.00001 0.00000 1.88958 A4 1.94104 0.00043 0.00000 -0.00000 0.00000 1.94104 A5 1.95660 -0.00043 -0.00000 0.00000 -0.00000 1.95659 A6 1.87083 0.00001 -0.00000 0.00002 0.00002 1.87085 A7 1.94848 -0.00001 0.00000 -0.00003 -0.00003 1.94845 A8 1.94103 0.00043 0.00000 -0.00000 0.00000 1.94103 A9 1.95660 -0.00043 -0.00000 0.00000 -0.00000 1.95660 A10 1.85240 0.00082 0.00001 0.00001 0.00002 1.85241 A11 1.88958 -0.00078 -0.00001 0.00001 0.00000 1.88958 A12 1.87084 0.00001 -0.00000 0.00002 0.00002 1.87085 D1 -0.35780 -0.00241 0.00000 0.00000 0.00000 -0.35779 D2 1.70760 -0.00110 0.00001 -0.00001 0.00000 1.70760 D3 -2.48138 -0.00108 0.00001 0.00001 0.00002 -2.48136 D4 1.70760 -0.00110 0.00001 -0.00001 0.00000 1.70761 D5 -2.51019 0.00022 0.00003 -0.00002 0.00001 -2.51018 D6 -0.41598 0.00023 0.00003 0.00000 0.00003 -0.41596 D7 -2.48138 -0.00108 0.00001 0.00001 0.00002 -2.48136 D8 -0.41599 0.00023 0.00003 0.00000 0.00003 -0.41596 D9 1.67822 0.00025 0.00003 0.00002 0.00005 1.67826 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000056 0.001800 YES RMS Displacement 0.000018 0.001200 YES Predicted change in Energy=-7.257500D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0918 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5384 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0927 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0911 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0918 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0927 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0911 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.6398 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.1345 -DE/DX = 0.0008 ! ! A3 A(1,2,6) 108.2652 -DE/DX = -0.0008 ! ! A4 A(3,2,5) 111.2131 -DE/DX = 0.0004 ! ! A5 A(3,2,6) 112.1047 -DE/DX = -0.0004 ! ! A6 A(5,2,6) 107.1908 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.6398 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.2128 -DE/DX = 0.0004 ! ! A9 A(2,3,8) 112.1048 -DE/DX = -0.0004 ! ! A10 A(4,3,7) 106.1346 -DE/DX = 0.0008 ! ! A11 A(4,3,8) 108.2652 -DE/DX = -0.0008 ! ! A12 A(7,3,8) 107.191 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -20.5002 -DE/DX = -0.0024 ! ! D2 D(1,2,3,7) 97.8382 -DE/DX = -0.0011 ! ! D3 D(1,2,3,8) -142.1727 -DE/DX = -0.0011 ! ! D4 D(5,2,3,4) 97.8384 -DE/DX = -0.0011 ! ! D5 D(5,2,3,7) -143.8232 -DE/DX = 0.0002 ! ! D6 D(5,2,3,8) -23.8342 -DE/DX = 0.0002 ! ! D7 D(6,2,3,4) -142.1727 -DE/DX = -0.0011 ! ! D8 D(6,2,3,7) -23.8343 -DE/DX = 0.0002 ! ! D9 D(6,2,3,8) 96.1547 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00068451 RMS(Int)= 0.00126465 Iteration 2 RMS(Cart)= 0.00000156 RMS(Int)= 0.00126465 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126465 Iteration 1 RMS(Cart)= 0.00040206 RMS(Int)= 0.00074293 Iteration 2 RMS(Cart)= 0.00023623 RMS(Int)= 0.00082806 Iteration 3 RMS(Cart)= 0.00013880 RMS(Int)= 0.00094289 Iteration 4 RMS(Cart)= 0.00008156 RMS(Int)= 0.00102549 Iteration 5 RMS(Cart)= 0.00004792 RMS(Int)= 0.00107797 Iteration 6 RMS(Cart)= 0.00002816 RMS(Int)= 0.00110997 Iteration 7 RMS(Cart)= 0.00001655 RMS(Int)= 0.00112914 Iteration 8 RMS(Cart)= 0.00000972 RMS(Int)= 0.00114051 Iteration 9 RMS(Cart)= 0.00000571 RMS(Int)= 0.00114724 Iteration 10 RMS(Cart)= 0.00000336 RMS(Int)= 0.00115120 Iteration 11 RMS(Cart)= 0.00000197 RMS(Int)= 0.00115354 Iteration 12 RMS(Cart)= 0.00000116 RMS(Int)= 0.00115491 Iteration 13 RMS(Cart)= 0.00000068 RMS(Int)= 0.00115572 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.740523 -0.187310 1.869681 2 6 0 0.002738 -0.007279 1.090473 3 6 0 1.431189 0.007280 1.661474 4 1 0 1.432522 0.187310 2.738321 5 1 0 -0.254087 0.957966 0.647403 6 1 0 -0.122698 -0.762580 0.313045 7 1 0 1.922659 -0.957967 1.517524 8 1 0 2.057962 0.762581 1.184730 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091793 0.000000 3 C 2.190331 1.538416 0.000000 4 H 2.370022 2.190331 1.091794 0.000000 5 H 1.744201 1.092688 2.184559 2.794727 0.000000 6 H 1.770807 1.091150 2.196704 3.033639 1.757651 7 H 2.794722 2.184554 1.092688 1.744202 3.027562 8 H 3.033640 2.196705 1.091150 1.770807 2.381694 6 7 8 6 H 0.000000 7 H 2.381687 0.000000 8 H 2.800220 1.757653 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.1568606 19.7405562 19.7091512 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0927988696 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.71D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000105 -0.001092 -0.000261 Rot= 1.000000 0.000091 0.000000 -0.000228 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8552629716 A.U. after 6 cycles NFock= 6 Conv=0.22D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000252091 -0.003309677 -0.000535294 2 6 -0.000285305 0.005253507 0.000544638 3 6 -0.000168698 -0.005253521 0.000591187 4 1 0.000186461 0.003309471 -0.000561584 5 1 0.000003792 0.000008969 -0.000192416 6 1 -0.000013609 -0.000059084 0.000166063 7 1 0.000129959 -0.000008899 -0.000142314 8 1 -0.000104691 0.000059233 0.000129720 ------------------------------------------------------------------- Cartesian Forces: Max 0.005253521 RMS 0.001810830 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002702670 RMS 0.000798063 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 681 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01166 0.05199 0.05312 0.05420 0.16000 Eigenvalues --- 0.16000 0.16000 0.16005 0.16013 0.16745 Eigenvalues --- 0.28281 0.34634 0.34636 0.34636 0.34636 Eigenvalues --- 0.34637 0.356571000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.83639048D-06 EMin= 1.16639052D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00332479 RMS(Int)= 0.00000886 Iteration 2 RMS(Cart)= 0.00000862 RMS(Int)= 0.00000199 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000199 Iteration 1 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06319 -0.00001 0.00000 -0.00003 -0.00003 2.06316 R2 2.90719 0.00003 0.00000 0.00034 0.00034 2.90752 R3 2.06488 0.00008 0.00000 -0.00005 -0.00005 2.06483 R4 2.06197 -0.00008 0.00000 -0.00001 -0.00001 2.06196 R5 2.06319 -0.00001 0.00000 -0.00003 -0.00003 2.06317 R6 2.06488 0.00008 0.00000 -0.00005 -0.00005 2.06483 R7 2.06198 -0.00008 0.00000 -0.00001 -0.00001 2.06196 A1 1.94849 -0.00002 0.00000 0.00010 0.00010 1.94858 A2 1.84944 0.00093 0.00000 0.00309 0.00309 1.85252 A3 1.89241 -0.00088 0.00000 -0.00314 -0.00314 1.88927 A4 1.93947 0.00057 0.00000 0.00174 0.00174 1.94121 A5 1.95815 -0.00054 0.00000 -0.00156 -0.00156 1.95659 A6 1.87083 -0.00001 0.00000 -0.00009 -0.00008 1.87074 A7 1.94849 -0.00002 0.00000 0.00010 0.00010 1.94858 A8 1.93947 0.00057 0.00000 0.00174 0.00174 1.94120 A9 1.95815 -0.00054 0.00000 -0.00156 -0.00156 1.95659 A10 1.84944 0.00093 0.00000 0.00309 0.00309 1.85252 A11 1.89241 -0.00088 0.00000 -0.00314 -0.00314 1.88927 A12 1.87083 -0.00001 0.00000 -0.00009 -0.00008 1.87075 D1 -0.34907 -0.00270 0.00000 0.00000 0.00000 -0.34907 D2 1.71157 -0.00117 0.00000 0.00509 0.00509 1.71667 D3 -2.47744 -0.00115 0.00000 0.00513 0.00513 -2.47231 D4 1.71158 -0.00117 0.00000 0.00509 0.00509 1.71667 D5 -2.51096 0.00036 0.00000 0.01018 0.01018 -2.50078 D6 -0.41679 0.00038 0.00000 0.01022 0.01022 -0.40658 D7 -2.47744 -0.00115 0.00000 0.00513 0.00513 -2.47231 D8 -0.41680 0.00038 0.00000 0.01022 0.01022 -0.40658 D9 1.67738 0.00040 0.00000 0.01025 0.01025 1.68763 Item Value Threshold Converged? Maximum Force 0.000123 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.007870 0.001800 NO RMS Displacement 0.003325 0.001200 NO Predicted change in Energy=-3.405596D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.741079 -0.185395 1.869759 2 6 0 0.002523 -0.006027 1.090743 3 6 0 1.431159 0.006028 1.661817 4 1 0 1.432871 0.185396 2.738761 5 1 0 -0.252713 0.957563 0.643239 6 1 0 -0.123836 -0.764581 0.316648 7 1 0 1.924535 -0.957564 1.513560 8 1 0 2.056302 0.764582 1.188124 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091780 0.000000 3 C 2.190548 1.538594 0.000000 4 H 2.370381 2.190548 1.091780 0.000000 5 H 1.746198 1.092663 2.185943 2.797972 0.000000 6 H 1.768784 1.091143 2.195752 3.031901 1.757570 7 H 2.797967 2.185939 1.092662 1.746199 3.027471 8 H 3.031901 2.195753 1.091143 1.768784 2.380272 6 7 8 6 H 0.000000 7 H 2.380265 0.000000 8 H 2.801930 1.757572 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.1631075 19.7338531 19.7074712 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0906370287 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.71D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000128 0.001163 0.000322 Rot= 1.000000 -0.000097 0.000000 0.000243 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8552663877 A.U. after 5 cycles NFock= 5 Conv=0.86D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000217744 -0.002963721 -0.000474574 2 6 -0.000229889 0.004517038 0.000469524 3 6 -0.000157089 -0.004517031 0.000498562 4 1 0.000169476 0.002963511 -0.000493920 5 1 0.000000926 0.000000648 0.000000093 6 1 0.000000503 -0.000001035 0.000000842 7 1 -0.000000649 -0.000000582 -0.000000841 8 1 -0.000001022 0.000001173 0.000000313 ------------------------------------------------------------------- Cartesian Forces: Max 0.004517038 RMS 0.001574075 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002380201 RMS 0.000700439 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 681 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.42D-06 DEPred=-3.41D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.39D-02 DXNew= 5.0454D-01 7.1739D-02 Trust test= 1.00D+00 RLast= 2.39D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01162 0.05216 0.05311 0.05402 0.16000 Eigenvalues --- 0.16000 0.16000 0.16005 0.16013 0.16745 Eigenvalues --- 0.28282 0.34635 0.34636 0.34636 0.34636 Eigenvalues --- 0.34637 0.356581000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.16200380D-02 Quartic linear search produced a step of 0.00263. Iteration 1 RMS(Cart)= 0.00001837 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06316 -0.00000 -0.00000 -0.00000 -0.00000 2.06316 R2 2.90752 -0.00000 0.00000 -0.00000 -0.00000 2.90752 R3 2.06483 0.00000 -0.00000 0.00000 -0.00000 2.06483 R4 2.06196 0.00000 -0.00000 0.00000 0.00000 2.06196 R5 2.06317 -0.00000 -0.00000 -0.00000 -0.00000 2.06317 R6 2.06483 0.00000 -0.00000 0.00000 -0.00000 2.06483 R7 2.06196 0.00000 -0.00000 0.00000 0.00000 2.06196 A1 1.94858 -0.00001 0.00000 -0.00003 -0.00003 1.94855 A2 1.85252 0.00081 0.00001 0.00001 0.00002 1.85254 A3 1.88927 -0.00077 -0.00001 0.00001 0.00000 1.88927 A4 1.94121 0.00043 0.00000 -0.00000 0.00000 1.94121 A5 1.95659 -0.00042 -0.00000 0.00000 -0.00000 1.95659 A6 1.87074 0.00001 -0.00000 0.00002 0.00002 1.87076 A7 1.94858 -0.00001 0.00000 -0.00003 -0.00003 1.94855 A8 1.94120 0.00043 0.00000 -0.00000 0.00000 1.94121 A9 1.95659 -0.00042 -0.00000 0.00000 -0.00000 1.95659 A10 1.85252 0.00081 0.00001 0.00001 0.00002 1.85254 A11 1.88927 -0.00077 -0.00001 0.00001 0.00000 1.88927 A12 1.87075 0.00001 -0.00000 0.00002 0.00002 1.87076 D1 -0.34907 -0.00238 0.00000 0.00000 0.00000 -0.34907 D2 1.71667 -0.00108 0.00001 -0.00001 0.00000 1.71667 D3 -2.47231 -0.00107 0.00001 0.00001 0.00002 -2.47229 D4 1.71667 -0.00108 0.00001 -0.00001 0.00000 1.71667 D5 -2.50078 0.00021 0.00003 -0.00002 0.00001 -2.50077 D6 -0.40658 0.00023 0.00003 0.00000 0.00003 -0.40655 D7 -2.47231 -0.00107 0.00001 0.00001 0.00002 -2.47229 D8 -0.40658 0.00023 0.00003 0.00000 0.00003 -0.40655 D9 1.68763 0.00024 0.00003 0.00002 0.00005 1.68767 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000056 0.001800 YES RMS Displacement 0.000018 0.001200 YES Predicted change in Energy=-7.161388D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0918 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5386 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0927 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0911 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0918 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0927 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0911 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.6457 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.1417 -DE/DX = 0.0008 ! ! A3 A(1,2,6) 108.2471 -DE/DX = -0.0008 ! ! A4 A(3,2,5) 111.2231 -DE/DX = 0.0004 ! ! A5 A(3,2,6) 112.1043 -DE/DX = -0.0004 ! ! A6 A(5,2,6) 107.1857 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.6457 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.2227 -DE/DX = 0.0004 ! ! A9 A(2,3,8) 112.1043 -DE/DX = -0.0004 ! ! A10 A(4,3,7) 106.1418 -DE/DX = 0.0008 ! ! A11 A(4,3,8) 108.2471 -DE/DX = -0.0008 ! ! A12 A(7,3,8) 107.1859 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -20.0002 -DE/DX = -0.0024 ! ! D2 D(1,2,3,7) 98.3578 -DE/DX = -0.0011 ! ! D3 D(1,2,3,8) -141.6532 -DE/DX = -0.0011 ! ! D4 D(5,2,3,4) 98.3579 -DE/DX = -0.0011 ! ! D5 D(5,2,3,7) -143.2842 -DE/DX = 0.0002 ! ! D6 D(5,2,3,8) -23.2951 -DE/DX = 0.0002 ! ! D7 D(6,2,3,4) -141.6532 -DE/DX = -0.0011 ! ! D8 D(6,2,3,7) -23.2952 -DE/DX = 0.0002 ! ! D9 D(6,2,3,8) 96.6938 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00068418 RMS(Int)= 0.00126462 Iteration 2 RMS(Cart)= 0.00000156 RMS(Int)= 0.00126462 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126462 Iteration 1 RMS(Cart)= 0.00040185 RMS(Int)= 0.00074288 Iteration 2 RMS(Cart)= 0.00023610 RMS(Int)= 0.00082801 Iteration 3 RMS(Cart)= 0.00013872 RMS(Int)= 0.00094283 Iteration 4 RMS(Cart)= 0.00008150 RMS(Int)= 0.00102541 Iteration 5 RMS(Cart)= 0.00004789 RMS(Int)= 0.00107788 Iteration 6 RMS(Cart)= 0.00002814 RMS(Int)= 0.00110987 Iteration 7 RMS(Cart)= 0.00001653 RMS(Int)= 0.00112903 Iteration 8 RMS(Cart)= 0.00000971 RMS(Int)= 0.00114041 Iteration 9 RMS(Cart)= 0.00000571 RMS(Int)= 0.00114713 Iteration 10 RMS(Cart)= 0.00000335 RMS(Int)= 0.00115109 Iteration 11 RMS(Cart)= 0.00000197 RMS(Int)= 0.00115343 Iteration 12 RMS(Cart)= 0.00000116 RMS(Int)= 0.00115480 Iteration 13 RMS(Cart)= 0.00000068 RMS(Int)= 0.00115561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.741041 -0.182825 1.870309 2 6 0 0.002630 -0.007204 1.090504 3 6 0 1.431246 0.007205 1.661571 4 1 0 1.432464 0.182825 2.739133 5 1 0 -0.252569 0.956494 0.643210 6 1 0 -0.124154 -0.765632 0.316355 7 1 0 1.924450 -0.956495 1.513440 8 1 0 2.056735 0.765633 1.188130 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091780 0.000000 3 C 2.190551 1.538594 0.000000 4 H 2.369109 2.190552 1.091781 0.000000 5 H 1.744254 1.092663 2.184820 2.798355 0.000000 6 H 1.770590 1.091143 2.196850 3.031911 1.757567 7 H 2.798350 2.184816 1.092662 1.744255 3.025927 8 H 3.031912 2.196851 1.091144 1.770590 2.380388 6 7 8 6 H 0.000000 7 H 2.380382 0.000000 8 H 2.803754 1.757569 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.1647136 19.7358633 19.7054945 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0907581732 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.71D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000102 -0.001093 -0.000255 Rot= 1.000000 0.000091 0.000000 -0.000228 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8552129447 A.U. after 6 cycles NFock= 6 Conv=0.22D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000243585 -0.003275554 -0.000516249 2 6 -0.000276346 0.005202085 0.000525418 3 6 -0.000161945 -0.005202098 0.000571096 4 1 0.000179479 0.003275366 -0.000541917 5 1 0.000004038 0.000008053 -0.000192425 6 1 -0.000013628 -0.000058479 0.000166486 7 1 0.000129778 -0.000007988 -0.000142456 8 1 -0.000104960 0.000058615 0.000130046 ------------------------------------------------------------------- Cartesian Forces: Max 0.005202098 RMS 0.001792046 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002673276 RMS 0.000789418 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 682 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01162 0.05199 0.05311 0.05418 0.16000 Eigenvalues --- 0.16000 0.16000 0.16006 0.16012 0.16745 Eigenvalues --- 0.28282 0.34635 0.34636 0.34636 0.34636 Eigenvalues --- 0.34637 0.356581000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.86986683D-06 EMin= 1.16203173D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00333875 RMS(Int)= 0.00000893 Iteration 2 RMS(Cart)= 0.00000870 RMS(Int)= 0.00000201 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000201 Iteration 1 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06317 -0.00001 0.00000 -0.00002 -0.00002 2.06314 R2 2.90752 0.00003 0.00000 0.00033 0.00033 2.90785 R3 2.06483 0.00008 0.00000 -0.00005 -0.00005 2.06478 R4 2.06196 -0.00008 0.00000 -0.00001 -0.00001 2.06195 R5 2.06317 -0.00001 0.00000 -0.00002 -0.00002 2.06314 R6 2.06483 0.00008 0.00000 -0.00005 -0.00005 2.06478 R7 2.06196 -0.00008 0.00000 -0.00001 -0.00001 2.06195 A1 1.94859 -0.00002 0.00000 0.00010 0.00010 1.94869 A2 1.84956 0.00092 0.00000 0.00311 0.00310 1.85266 A3 1.89209 -0.00088 0.00000 -0.00315 -0.00315 1.88894 A4 1.93964 0.00056 0.00000 0.00174 0.00174 1.94139 A5 1.95814 -0.00053 0.00000 -0.00157 -0.00157 1.95657 A6 1.87074 -0.00001 0.00000 -0.00008 -0.00008 1.87066 A7 1.94859 -0.00002 0.00000 0.00010 0.00010 1.94869 A8 1.93964 0.00056 0.00000 0.00174 0.00174 1.94138 A9 1.95814 -0.00053 0.00000 -0.00157 -0.00157 1.95657 A10 1.84956 0.00092 0.00000 0.00311 0.00310 1.85267 A11 1.89209 -0.00088 0.00000 -0.00315 -0.00315 1.88894 A12 1.87074 -0.00001 0.00000 -0.00008 -0.00008 1.87066 D1 -0.34034 -0.00267 0.00000 0.00000 0.00000 -0.34034 D2 1.72064 -0.00116 0.00000 0.00511 0.00512 1.72576 D3 -2.46837 -0.00114 0.00000 0.00515 0.00515 -2.46322 D4 1.72064 -0.00116 0.00000 0.00511 0.00512 1.72576 D5 -2.50156 0.00036 0.00000 0.01023 0.01023 -2.49133 D6 -0.40739 0.00038 0.00000 0.01026 0.01026 -0.39712 D7 -2.46837 -0.00114 0.00000 0.00515 0.00515 -2.46322 D8 -0.40739 0.00038 0.00000 0.01026 0.01026 -0.39712 D9 1.68678 0.00039 0.00000 0.01030 0.01030 1.69708 Item Value Threshold Converged? Maximum Force 0.000123 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.007897 0.001800 NO RMS Displacement 0.003339 0.001200 NO Predicted change in Energy=-3.422511D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.741587 -0.180901 1.870385 2 6 0 0.002417 -0.005946 1.090768 3 6 0 1.431218 0.005947 1.661908 4 1 0 1.432807 0.180902 2.739565 5 1 0 -0.251188 0.956069 0.639031 6 1 0 -0.125305 -0.767624 0.319982 7 1 0 1.926330 -0.956071 1.509461 8 1 0 2.055069 0.767626 1.191552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091767 0.000000 3 C 2.190766 1.538770 0.000000 4 H 2.369465 2.190767 1.091768 0.000000 5 H 1.746260 1.092636 2.186207 2.801601 0.000000 6 H 1.768559 1.091136 2.195893 3.030149 1.757486 7 H 2.801595 2.186202 1.092636 1.746261 3.025807 8 H 3.030149 2.195894 1.091137 1.768559 2.378994 6 7 8 6 H 0.000000 7 H 2.378987 0.000000 8 H 2.805470 1.757489 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.1708974 19.7292436 19.7038074 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0886155881 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.71D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000126 0.001169 0.000316 Rot= 1.000000 -0.000098 0.000000 0.000244 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8552163777 A.U. after 5 cycles NFock= 5 Conv=0.84D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000209899 -0.002927296 -0.000456634 2 6 -0.000221700 0.004461739 0.000451733 3 6 -0.000150761 -0.004461730 0.000480039 4 1 0.000162775 0.002927103 -0.000475510 5 1 0.000000934 0.000000653 0.000000064 6 1 0.000000504 -0.000001035 0.000000831 7 1 -0.000000644 -0.000000593 -0.000000834 8 1 -0.000001008 0.000001159 0.000000311 ------------------------------------------------------------------- Cartesian Forces: Max 0.004461739 RMS 0.001554063 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002349201 RMS 0.000691294 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 682 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.43D-06 DEPred=-3.42D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.40D-02 DXNew= 5.0454D-01 7.2055D-02 Trust test= 1.00D+00 RLast= 2.40D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01158 0.05217 0.05310 0.05400 0.16000 Eigenvalues --- 0.16000 0.16000 0.16005 0.16013 0.16745 Eigenvalues --- 0.28282 0.34635 0.34636 0.34636 0.34636 Eigenvalues --- 0.34637 0.356591000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.15769021D-02 Quartic linear search produced a step of 0.00264. Iteration 1 RMS(Cart)= 0.00001832 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06314 -0.00000 -0.00000 -0.00000 -0.00000 2.06314 R2 2.90785 -0.00000 0.00000 -0.00000 -0.00000 2.90785 R3 2.06478 0.00000 -0.00000 0.00000 -0.00000 2.06478 R4 2.06195 0.00000 -0.00000 0.00000 0.00000 2.06195 R5 2.06314 -0.00000 -0.00000 -0.00000 -0.00000 2.06314 R6 2.06478 0.00000 -0.00000 0.00000 -0.00000 2.06478 R7 2.06195 0.00000 -0.00000 0.00000 0.00000 2.06195 A1 1.94869 -0.00001 0.00000 -0.00003 -0.00003 1.94866 A2 1.85266 0.00080 0.00001 0.00001 0.00002 1.85268 A3 1.88894 -0.00076 -0.00001 0.00001 0.00000 1.88894 A4 1.94139 0.00042 0.00000 -0.00000 0.00000 1.94139 A5 1.95657 -0.00042 -0.00000 0.00000 -0.00000 1.95657 A6 1.87066 0.00001 -0.00000 0.00002 0.00002 1.87067 A7 1.94869 -0.00001 0.00000 -0.00003 -0.00003 1.94866 A8 1.94138 0.00042 0.00000 -0.00000 0.00000 1.94138 A9 1.95657 -0.00042 -0.00000 0.00000 -0.00000 1.95657 A10 1.85267 0.00080 0.00001 0.00001 0.00002 1.85268 A11 1.88894 -0.00076 -0.00001 0.00001 0.00000 1.88894 A12 1.87066 0.00001 -0.00000 0.00002 0.00002 1.87067 D1 -0.34034 -0.00235 0.00000 0.00000 0.00000 -0.34034 D2 1.72576 -0.00107 0.00001 -0.00001 0.00000 1.72576 D3 -2.46322 -0.00105 0.00001 0.00001 0.00002 -2.46320 D4 1.72576 -0.00107 0.00001 -0.00001 0.00000 1.72576 D5 -2.49133 0.00021 0.00003 -0.00002 0.00001 -2.49132 D6 -0.39712 0.00023 0.00003 0.00000 0.00003 -0.39709 D7 -2.46322 -0.00105 0.00001 0.00001 0.00002 -2.46320 D8 -0.39712 0.00023 0.00003 0.00000 0.00003 -0.39710 D9 1.69708 0.00024 0.00003 0.00002 0.00005 1.69713 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000055 0.001800 YES RMS Displacement 0.000018 0.001200 YES Predicted change in Energy=-7.059905D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0918 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5388 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0926 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0911 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0918 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0926 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0911 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.6514 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.1499 -DE/DX = 0.0008 ! ! A3 A(1,2,6) 108.2283 -DE/DX = -0.0008 ! ! A4 A(3,2,5) 111.2333 -DE/DX = 0.0004 ! ! A5 A(3,2,6) 112.1034 -DE/DX = -0.0004 ! ! A6 A(5,2,6) 107.1806 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.6515 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.2329 -DE/DX = 0.0004 ! ! A9 A(2,3,8) 112.1035 -DE/DX = -0.0004 ! ! A10 A(4,3,7) 106.15 -DE/DX = 0.0008 ! ! A11 A(4,3,8) 108.2282 -DE/DX = -0.0008 ! ! A12 A(7,3,8) 107.1809 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -19.5002 -DE/DX = -0.0023 ! ! D2 D(1,2,3,7) 98.8786 -DE/DX = -0.0011 ! ! D3 D(1,2,3,8) -141.1323 -DE/DX = -0.0011 ! ! D4 D(5,2,3,4) 98.8787 -DE/DX = -0.0011 ! ! D5 D(5,2,3,7) -142.7426 -DE/DX = 0.0002 ! ! D6 D(5,2,3,8) -22.7535 -DE/DX = 0.0002 ! ! D7 D(6,2,3,4) -141.1323 -DE/DX = -0.0011 ! ! D8 D(6,2,3,7) -22.7536 -DE/DX = 0.0002 ! ! D9 D(6,2,3,8) 97.2355 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00068387 RMS(Int)= 0.00126459 Iteration 2 RMS(Cart)= 0.00000156 RMS(Int)= 0.00126459 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126459 Iteration 1 RMS(Cart)= 0.00040165 RMS(Int)= 0.00074283 Iteration 2 RMS(Cart)= 0.00023597 RMS(Int)= 0.00082795 Iteration 3 RMS(Cart)= 0.00013864 RMS(Int)= 0.00094276 Iteration 4 RMS(Cart)= 0.00008145 RMS(Int)= 0.00102533 Iteration 5 RMS(Cart)= 0.00004786 RMS(Int)= 0.00107780 Iteration 6 RMS(Cart)= 0.00002812 RMS(Int)= 0.00110978 Iteration 7 RMS(Cart)= 0.00001652 RMS(Int)= 0.00112893 Iteration 8 RMS(Cart)= 0.00000971 RMS(Int)= 0.00114030 Iteration 9 RMS(Cart)= 0.00000570 RMS(Int)= 0.00114702 Iteration 10 RMS(Cart)= 0.00000335 RMS(Int)= 0.00115098 Iteration 11 RMS(Cart)= 0.00000197 RMS(Int)= 0.00115332 Iteration 12 RMS(Cart)= 0.00000116 RMS(Int)= 0.00115469 Iteration 13 RMS(Cart)= 0.00000068 RMS(Int)= 0.00115549 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.741550 -0.178329 1.870921 2 6 0 0.002522 -0.007123 1.090535 3 6 0 1.431303 0.007124 1.661667 4 1 0 1.432411 0.178330 2.739928 5 1 0 -0.251044 0.955000 0.639006 6 1 0 -0.125619 -0.768676 0.319693 7 1 0 1.926243 -0.955001 1.509343 8 1 0 2.055495 0.768677 1.191559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091768 0.000000 3 C 2.190769 1.538769 0.000000 4 H 2.368223 2.190770 1.091768 0.000000 5 H 1.744318 1.092636 2.185084 2.801982 0.000000 6 H 1.770365 1.091137 2.196991 3.030151 1.757484 7 H 2.801977 2.185080 1.092636 1.744319 3.024262 8 H 3.030151 2.196992 1.091137 1.770365 2.379107 6 7 8 6 H 0.000000 7 H 2.379101 0.000000 8 H 2.807288 1.757487 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.1724780 19.7312066 19.7018826 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0887364292 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.71D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000100 -0.001093 -0.000248 Rot= 1.000000 0.000091 0.000000 -0.000228 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8551635963 A.U. after 6 cycles NFock= 6 Conv=0.22D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000235018 -0.003239017 -0.000497143 2 6 -0.000267289 0.005146977 0.000506141 3 6 -0.000155224 -0.005146989 0.000550896 4 1 0.000172498 0.003238847 -0.000522162 5 1 0.000004284 0.000007133 -0.000192424 6 1 -0.000013645 -0.000057868 0.000166912 7 1 0.000129591 -0.000007074 -0.000142591 8 1 -0.000105232 0.000057992 0.000130373 ------------------------------------------------------------------- Cartesian Forces: Max 0.005146989 RMS 0.001772020 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002642039 RMS 0.000780234 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 683 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01158 0.05200 0.05310 0.05416 0.16000 Eigenvalues --- 0.16000 0.16000 0.16006 0.16012 0.16745 Eigenvalues --- 0.28282 0.34635 0.34636 0.34636 0.34636 Eigenvalues --- 0.34637 0.356591000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.90322408D-06 EMin= 1.15771616D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00335266 RMS(Int)= 0.00000901 Iteration 2 RMS(Cart)= 0.00000877 RMS(Int)= 0.00000203 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000203 Iteration 1 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06314 -0.00001 0.00000 -0.00002 -0.00002 2.06312 R2 2.90785 0.00003 0.00000 0.00033 0.00033 2.90818 R3 2.06478 0.00008 0.00000 -0.00005 -0.00005 2.06473 R4 2.06195 -0.00008 0.00000 -0.00001 -0.00001 2.06194 R5 2.06314 -0.00001 0.00000 -0.00002 -0.00002 2.06312 R6 2.06478 0.00008 0.00000 -0.00005 -0.00005 2.06473 R7 2.06195 -0.00008 0.00000 -0.00001 -0.00001 2.06194 A1 1.94869 -0.00001 0.00000 0.00010 0.00010 1.94879 A2 1.84971 0.00091 0.00000 0.00312 0.00312 1.85282 A3 1.89176 -0.00087 0.00000 -0.00316 -0.00317 1.88860 A4 1.93982 0.00055 0.00000 0.00175 0.00175 1.94157 A5 1.95812 -0.00053 0.00000 -0.00157 -0.00157 1.95655 A6 1.87065 -0.00001 0.00000 -0.00008 -0.00008 1.87057 A7 1.94869 -0.00001 0.00000 0.00010 0.00009 1.94879 A8 1.93982 0.00055 0.00000 0.00175 0.00175 1.94156 A9 1.95813 -0.00053 0.00000 -0.00157 -0.00157 1.95655 A10 1.84971 0.00091 0.00000 0.00312 0.00312 1.85282 A11 1.89176 -0.00087 0.00000 -0.00316 -0.00317 1.88860 A12 1.87065 -0.00001 0.00000 -0.00008 -0.00008 1.87057 D1 -0.33162 -0.00264 0.00000 0.00000 0.00000 -0.33162 D2 1.72973 -0.00114 0.00000 0.00514 0.00514 1.73487 D3 -2.45928 -0.00113 0.00000 0.00517 0.00517 -2.45411 D4 1.72973 -0.00114 0.00000 0.00514 0.00514 1.73487 D5 -2.49210 0.00036 0.00000 0.01027 0.01027 -2.48183 D6 -0.39793 0.00038 0.00000 0.01031 0.01031 -0.38762 D7 -2.45928 -0.00113 0.00000 0.00517 0.00517 -2.45411 D8 -0.39793 0.00038 0.00000 0.01031 0.01031 -0.38763 D9 1.69624 0.00039 0.00000 0.01034 0.01034 1.70658 Item Value Threshold Converged? Maximum Force 0.000123 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.007923 0.001800 NO RMS Displacement 0.003353 0.001200 NO Predicted change in Energy=-3.439377D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.742087 -0.176396 1.870996 2 6 0 0.002313 -0.005859 1.090793 3 6 0 1.431276 0.005860 1.661999 4 1 0 1.432748 0.176397 2.740352 5 1 0 -0.249656 0.954552 0.634814 6 1 0 -0.126784 -0.770660 0.323343 7 1 0 1.928127 -0.954554 1.505349 8 1 0 2.053823 0.770662 1.195007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091755 0.000000 3 C 2.190982 1.538944 0.000000 4 H 2.368576 2.190983 1.091755 0.000000 5 H 1.746332 1.092610 2.186472 2.805227 0.000000 6 H 1.768326 1.091131 2.196027 3.028364 1.757404 7 H 2.805222 2.186468 1.092609 1.746334 3.024113 8 H 3.028364 2.196028 1.091131 1.768326 2.377740 6 7 8 6 H 0.000000 7 H 2.377734 0.000000 8 H 2.809007 1.757407 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.1785935 19.7246748 19.7001909 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0866149399 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.71D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000123 0.001175 0.000310 Rot= 1.000000 -0.000098 0.000000 0.000245 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8551670462 A.U. after 5 cycles NFock= 5 Conv=0.83D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000202004 -0.002888467 -0.000438656 2 6 -0.000213444 0.004402769 0.000433912 3 6 -0.000144461 -0.004402758 0.000461447 4 1 0.000156084 0.002888293 -0.000457037 5 1 0.000000942 0.000000657 0.000000034 6 1 0.000000505 -0.000001034 0.000000818 7 1 -0.000000638 -0.000000603 -0.000000826 8 1 -0.000000992 0.000001143 0.000000308 ------------------------------------------------------------------- Cartesian Forces: Max 0.004402769 RMS 0.001532811 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002316363 RMS 0.000681610 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 683 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.45D-06 DEPred=-3.44D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.41D-02 DXNew= 5.0454D-01 7.2371D-02 Trust test= 1.00D+00 RLast= 2.41D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01153 0.05217 0.05309 0.05398 0.16000 Eigenvalues --- 0.16000 0.16000 0.16006 0.16012 0.16745 Eigenvalues --- 0.28283 0.34635 0.34636 0.34636 0.34636 Eigenvalues --- 0.34637 0.356601000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.15342318D-02 Quartic linear search produced a step of 0.00266. Iteration 1 RMS(Cart)= 0.00001827 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06312 -0.00000 -0.00000 -0.00000 -0.00000 2.06312 R2 2.90818 -0.00000 0.00000 -0.00000 -0.00000 2.90818 R3 2.06473 0.00000 -0.00000 0.00000 -0.00000 2.06473 R4 2.06194 0.00000 -0.00000 0.00000 0.00000 2.06194 R5 2.06312 -0.00000 -0.00000 -0.00000 -0.00000 2.06312 R6 2.06473 0.00000 -0.00000 0.00000 -0.00000 2.06473 R7 2.06194 0.00000 -0.00000 0.00000 0.00000 2.06194 A1 1.94879 -0.00001 0.00000 -0.00003 -0.00003 1.94876 A2 1.85282 0.00079 0.00001 0.00001 0.00002 1.85284 A3 1.88860 -0.00075 -0.00001 0.00001 0.00000 1.88860 A4 1.94157 0.00042 0.00000 -0.00000 0.00000 1.94157 A5 1.95655 -0.00041 -0.00000 0.00000 -0.00000 1.95655 A6 1.87057 0.00001 -0.00000 0.00002 0.00002 1.87058 A7 1.94879 -0.00001 0.00000 -0.00003 -0.00003 1.94876 A8 1.94156 0.00042 0.00000 -0.00000 0.00000 1.94157 A9 1.95655 -0.00041 -0.00000 0.00000 -0.00000 1.95655 A10 1.85282 0.00079 0.00001 0.00001 0.00002 1.85284 A11 1.88860 -0.00075 -0.00001 0.00001 0.00000 1.88860 A12 1.87057 0.00001 -0.00000 0.00002 0.00002 1.87059 D1 -0.33162 -0.00232 0.00000 0.00000 0.00000 -0.33161 D2 1.73487 -0.00105 0.00001 -0.00001 0.00000 1.73487 D3 -2.45411 -0.00104 0.00001 0.00001 0.00002 -2.45409 D4 1.73487 -0.00105 0.00001 -0.00001 0.00000 1.73488 D5 -2.48183 0.00021 0.00003 -0.00002 0.00001 -2.48182 D6 -0.38762 0.00022 0.00003 0.00000 0.00003 -0.38760 D7 -2.45411 -0.00104 0.00001 0.00001 0.00002 -2.45409 D8 -0.38763 0.00022 0.00003 0.00000 0.00003 -0.38760 D9 1.70658 0.00024 0.00003 0.00002 0.00005 1.70663 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000055 0.001800 YES RMS Displacement 0.000018 0.001200 YES Predicted change in Energy=-6.953114D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0918 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5389 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0926 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0911 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0918 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0926 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0911 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.6572 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.1589 -DE/DX = 0.0008 ! ! A3 A(1,2,6) 108.2087 -DE/DX = -0.0007 ! ! A4 A(3,2,5) 111.2438 -DE/DX = 0.0004 ! ! A5 A(3,2,6) 112.1021 -DE/DX = -0.0004 ! ! A6 A(5,2,6) 107.1757 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.6572 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.2435 -DE/DX = 0.0004 ! ! A9 A(2,3,8) 112.1022 -DE/DX = -0.0004 ! ! A10 A(4,3,7) 106.159 -DE/DX = 0.0008 ! ! A11 A(4,3,8) 108.2086 -DE/DX = -0.0007 ! ! A12 A(7,3,8) 107.1759 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -19.0002 -DE/DX = -0.0023 ! ! D2 D(1,2,3,7) 99.4007 -DE/DX = -0.0011 ! ! D3 D(1,2,3,8) -140.6101 -DE/DX = -0.001 ! ! D4 D(5,2,3,4) 99.4008 -DE/DX = -0.0011 ! ! D5 D(5,2,3,7) -142.1984 -DE/DX = 0.0002 ! ! D6 D(5,2,3,8) -22.2092 -DE/DX = 0.0002 ! ! D7 D(6,2,3,4) -140.6102 -DE/DX = -0.001 ! ! D8 D(6,2,3,7) -22.2093 -DE/DX = 0.0002 ! ! D9 D(6,2,3,8) 97.7799 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00068356 RMS(Int)= 0.00126456 Iteration 2 RMS(Cart)= 0.00000156 RMS(Int)= 0.00126456 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126456 Iteration 1 RMS(Cart)= 0.00040145 RMS(Int)= 0.00074278 Iteration 2 RMS(Cart)= 0.00023584 RMS(Int)= 0.00082790 Iteration 3 RMS(Cart)= 0.00013856 RMS(Int)= 0.00094270 Iteration 4 RMS(Cart)= 0.00008140 RMS(Int)= 0.00102526 Iteration 5 RMS(Cart)= 0.00004782 RMS(Int)= 0.00107771 Iteration 6 RMS(Cart)= 0.00002810 RMS(Int)= 0.00110969 Iteration 7 RMS(Cart)= 0.00001651 RMS(Int)= 0.00112883 Iteration 8 RMS(Cart)= 0.00000970 RMS(Int)= 0.00114020 Iteration 9 RMS(Cart)= 0.00000570 RMS(Int)= 0.00114692 Iteration 10 RMS(Cart)= 0.00000335 RMS(Int)= 0.00115088 Iteration 11 RMS(Cart)= 0.00000197 RMS(Int)= 0.00115321 Iteration 12 RMS(Cart)= 0.00000116 RMS(Int)= 0.00115458 Iteration 13 RMS(Cart)= 0.00000068 RMS(Int)= 0.00115539 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.742051 -0.173822 1.871518 2 6 0 0.002415 -0.007038 1.090566 3 6 0 1.431359 0.007038 1.661764 4 1 0 1.432362 0.173823 2.740705 5 1 0 -0.249511 0.953483 0.634792 6 1 0 -0.127094 -0.771713 0.323059 7 1 0 1.928038 -0.953484 1.505233 8 1 0 2.054243 0.771714 1.195014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091756 0.000000 3 C 2.190985 1.538943 0.000000 4 H 2.367364 2.190985 1.091756 0.000000 5 H 1.744391 1.092610 2.185350 2.805608 0.000000 6 H 1.770132 1.091131 2.197125 3.028358 1.757402 7 H 2.805603 2.185345 1.092609 1.744392 3.022567 8 H 3.028358 2.197126 1.091132 1.770132 2.377851 6 7 8 6 H 0.000000 7 H 2.377844 0.000000 8 H 2.810819 1.757405 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.1801474 19.7265904 19.6983183 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0867354051 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.71D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000097 -0.001094 -0.000242 Rot= 1.000000 0.000091 -0.000000 -0.000228 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8551149652 A.U. after 6 cycles NFock= 6 Conv=0.22D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000226403 -0.003200076 -0.000478007 2 6 -0.000258148 0.005088195 0.000486837 3 6 -0.000148545 -0.005088206 0.000530619 4 1 0.000165530 0.003199925 -0.000502353 5 1 0.000004530 0.000006210 -0.000192415 6 1 -0.000013660 -0.000057252 0.000167339 7 1 0.000129398 -0.000006157 -0.000142719 8 1 -0.000105508 0.000057362 0.000130699 ------------------------------------------------------------------- Cartesian Forces: Max 0.005088206 RMS 0.001750756 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002608968 RMS 0.000770514 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 684 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01153 0.05200 0.05309 0.05414 0.16000 Eigenvalues --- 0.16000 0.16000 0.16006 0.16012 0.16745 Eigenvalues --- 0.28283 0.34635 0.34636 0.34636 0.34636 Eigenvalues --- 0.34637 0.356601000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.93642939D-06 EMin= 1.15344721D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00336653 RMS(Int)= 0.00000908 Iteration 2 RMS(Cart)= 0.00000884 RMS(Int)= 0.00000204 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000204 Iteration 1 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000076 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06312 -0.00001 0.00000 -0.00002 -0.00002 2.06310 R2 2.90818 0.00003 0.00000 0.00033 0.00033 2.90851 R3 2.06473 0.00008 0.00000 -0.00005 -0.00005 2.06468 R4 2.06194 -0.00008 0.00000 -0.00001 -0.00001 2.06193 R5 2.06312 -0.00001 0.00000 -0.00002 -0.00002 2.06310 R6 2.06473 0.00008 0.00000 -0.00005 -0.00005 2.06468 R7 2.06194 -0.00008 0.00000 -0.00001 -0.00001 2.06193 A1 1.94879 -0.00001 0.00000 0.00010 0.00009 1.94888 A2 1.84987 0.00090 0.00000 0.00313 0.00313 1.85300 A3 1.89142 -0.00085 0.00000 -0.00318 -0.00318 1.88824 A4 1.94001 0.00055 0.00000 0.00175 0.00175 1.94176 A5 1.95810 -0.00052 0.00000 -0.00158 -0.00158 1.95652 A6 1.87056 -0.00001 0.00000 -0.00008 -0.00008 1.87048 A7 1.94879 -0.00001 0.00000 0.00010 0.00009 1.94888 A8 1.94000 0.00055 0.00000 0.00175 0.00175 1.94175 A9 1.95810 -0.00052 0.00000 -0.00158 -0.00158 1.95652 A10 1.84987 0.00090 0.00000 0.00313 0.00313 1.85300 A11 1.89142 -0.00085 0.00000 -0.00318 -0.00318 1.88824 A12 1.87057 -0.00001 0.00000 -0.00008 -0.00008 1.87049 D1 -0.32289 -0.00261 0.00000 0.00000 0.00000 -0.32289 D2 1.73884 -0.00113 0.00000 0.00516 0.00516 1.74400 D3 -2.45017 -0.00111 0.00000 0.00519 0.00519 -2.44497 D4 1.73884 -0.00113 0.00000 0.00516 0.00516 1.74400 D5 -2.48261 0.00036 0.00000 0.01032 0.01032 -2.47229 D6 -0.38843 0.00037 0.00000 0.01035 0.01035 -0.37808 D7 -2.45017 -0.00111 0.00000 0.00519 0.00519 -2.44497 D8 -0.38843 0.00037 0.00000 0.01035 0.01035 -0.37808 D9 1.70574 0.00039 0.00000 0.01039 0.01039 1.71613 Item Value Threshold Converged? Maximum Force 0.000123 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.007949 0.001800 NO RMS Displacement 0.003367 0.001200 NO Predicted change in Energy=-3.456176D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.742577 -0.171879 1.871590 2 6 0 0.002209 -0.005767 1.090819 3 6 0 1.431334 0.005768 1.662089 4 1 0 1.432694 0.171880 2.741120 5 1 0 -0.248117 0.953013 0.630586 6 1 0 -0.128273 -0.773688 0.326734 7 1 0 1.929927 -0.953014 1.501225 8 1 0 2.052565 0.773690 1.198489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091743 0.000000 3 C 2.191196 1.539116 0.000000 4 H 2.367712 2.191196 1.091743 0.000000 5 H 1.746415 1.092583 2.186739 2.808852 0.000000 6 H 1.768085 1.091126 2.196156 3.026546 1.757323 7 H 2.808847 2.186735 1.092582 1.746416 3.022388 8 H 3.026547 2.196157 1.091127 1.768085 2.376512 6 7 8 6 H 0.000000 7 H 2.376505 0.000000 8 H 2.812542 1.757326 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.1861892 19.7201511 19.6966247 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0846368640 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.70D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000121 0.001180 0.000303 Rot= 1.000000 -0.000099 0.000000 0.000246 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8551184318 A.U. after 5 cycles NFock= 5 Conv=0.81D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000194071 -0.002847246 -0.000420670 2 6 -0.000205135 0.004340145 0.000416089 3 6 -0.000138199 -0.004340133 0.000442818 4 1 0.000149415 0.002847090 -0.000438532 5 1 0.000000950 0.000000661 0.000000004 6 1 0.000000505 -0.000001031 0.000000805 7 1 -0.000000631 -0.000000613 -0.000000818 8 1 -0.000000974 0.000001127 0.000000304 ------------------------------------------------------------------- Cartesian Forces: Max 0.004340145 RMS 0.001510326 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002281699 RMS 0.000671390 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 684 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.47D-06 DEPred=-3.46D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.42D-02 DXNew= 5.0454D-01 7.2685D-02 Trust test= 1.00D+00 RLast= 2.42D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01149 0.05218 0.05308 0.05396 0.16000 Eigenvalues --- 0.16000 0.16000 0.16006 0.16012 0.16745 Eigenvalues --- 0.28284 0.34635 0.34636 0.34636 0.34636 Eigenvalues --- 0.34637 0.356611000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.14920622D-02 Quartic linear search produced a step of 0.00267. Iteration 1 RMS(Cart)= 0.00001819 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06310 -0.00000 -0.00000 0.00000 -0.00000 2.06310 R2 2.90851 -0.00000 0.00000 -0.00000 -0.00000 2.90851 R3 2.06468 0.00000 -0.00000 0.00000 -0.00000 2.06468 R4 2.06193 0.00000 -0.00000 0.00000 0.00000 2.06193 R5 2.06310 -0.00000 -0.00000 -0.00000 -0.00000 2.06310 R6 2.06468 0.00000 -0.00000 0.00000 0.00000 2.06468 R7 2.06193 0.00000 -0.00000 0.00000 0.00000 2.06193 A1 1.94888 -0.00001 0.00000 -0.00003 -0.00003 1.94885 A2 1.85300 0.00078 0.00001 0.00001 0.00002 1.85301 A3 1.88824 -0.00074 -0.00001 0.00001 -0.00000 1.88824 A4 1.94176 0.00041 0.00000 -0.00000 0.00000 1.94176 A5 1.95652 -0.00041 -0.00000 0.00000 -0.00000 1.95652 A6 1.87048 0.00001 -0.00000 0.00002 0.00002 1.87050 A7 1.94888 -0.00001 0.00000 -0.00003 -0.00003 1.94885 A8 1.94175 0.00041 0.00000 -0.00000 0.00000 1.94176 A9 1.95652 -0.00041 -0.00000 0.00000 -0.00000 1.95652 A10 1.85300 0.00078 0.00001 0.00001 0.00002 1.85301 A11 1.88824 -0.00074 -0.00001 0.00001 -0.00000 1.88824 A12 1.87049 0.00001 -0.00000 0.00002 0.00002 1.87050 D1 -0.32289 -0.00228 0.00000 0.00000 0.00000 -0.32289 D2 1.74400 -0.00104 0.00001 -0.00001 0.00001 1.74401 D3 -2.44497 -0.00102 0.00001 0.00001 0.00002 -2.44495 D4 1.74400 -0.00104 0.00001 -0.00001 0.00001 1.74401 D5 -2.47229 0.00021 0.00003 -0.00002 0.00001 -2.47228 D6 -0.37808 0.00022 0.00003 0.00000 0.00003 -0.37805 D7 -2.44497 -0.00102 0.00001 0.00001 0.00002 -2.44495 D8 -0.37808 0.00022 0.00003 0.00000 0.00003 -0.37805 D9 1.71613 0.00023 0.00003 0.00002 0.00005 1.71617 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000054 0.001800 YES RMS Displacement 0.000018 0.001200 YES Predicted change in Energy=-6.841075D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0917 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5391 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0926 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0911 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0917 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0926 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0911 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.6628 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.1688 -DE/DX = 0.0008 ! ! A3 A(1,2,6) 108.1884 -DE/DX = -0.0007 ! ! A4 A(3,2,5) 111.2546 -DE/DX = 0.0004 ! ! A5 A(3,2,6) 112.1005 -DE/DX = -0.0004 ! ! A6 A(5,2,6) 107.1708 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.6628 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.2543 -DE/DX = 0.0004 ! ! A9 A(2,3,8) 112.1005 -DE/DX = -0.0004 ! ! A10 A(4,3,7) 106.1689 -DE/DX = 0.0008 ! ! A11 A(4,3,8) 108.1883 -DE/DX = -0.0007 ! ! A12 A(7,3,8) 107.1711 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -18.5002 -DE/DX = -0.0023 ! ! D2 D(1,2,3,7) 99.924 -DE/DX = -0.001 ! ! D3 D(1,2,3,8) -140.0867 -DE/DX = -0.001 ! ! D4 D(5,2,3,4) 99.9241 -DE/DX = -0.001 ! ! D5 D(5,2,3,7) -141.6517 -DE/DX = 0.0002 ! ! D6 D(5,2,3,8) -21.6624 -DE/DX = 0.0002 ! ! D7 D(6,2,3,4) -140.0867 -DE/DX = -0.001 ! ! D8 D(6,2,3,7) -21.6625 -DE/DX = 0.0002 ! ! D9 D(6,2,3,8) 98.3268 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00068326 RMS(Int)= 0.00126454 Iteration 2 RMS(Cart)= 0.00000156 RMS(Int)= 0.00126454 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126454 Iteration 1 RMS(Cart)= 0.00040126 RMS(Int)= 0.00074273 Iteration 2 RMS(Cart)= 0.00023572 RMS(Int)= 0.00082785 Iteration 3 RMS(Cart)= 0.00013848 RMS(Int)= 0.00094264 Iteration 4 RMS(Cart)= 0.00008135 RMS(Int)= 0.00102518 Iteration 5 RMS(Cart)= 0.00004779 RMS(Int)= 0.00107763 Iteration 6 RMS(Cart)= 0.00002808 RMS(Int)= 0.00110959 Iteration 7 RMS(Cart)= 0.00001650 RMS(Int)= 0.00112873 Iteration 8 RMS(Cart)= 0.00000969 RMS(Int)= 0.00114010 Iteration 9 RMS(Cart)= 0.00000569 RMS(Int)= 0.00114681 Iteration 10 RMS(Cart)= 0.00000334 RMS(Int)= 0.00115077 Iteration 11 RMS(Cart)= 0.00000196 RMS(Int)= 0.00115310 Iteration 12 RMS(Cart)= 0.00000115 RMS(Int)= 0.00115447 Iteration 13 RMS(Cart)= 0.00000068 RMS(Int)= 0.00115528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.742542 -0.169304 1.872098 2 6 0 0.002308 -0.006946 1.090598 3 6 0 1.431414 0.006947 1.661860 4 1 0 1.432319 0.169305 2.741464 5 1 0 -0.247972 0.951943 0.630567 6 1 0 -0.128579 -0.774742 0.326454 7 1 0 1.929835 -0.951944 1.501112 8 1 0 2.052979 0.774743 1.198498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091743 0.000000 3 C 2.191198 1.539115 0.000000 4 H 2.366532 2.191199 1.091744 0.000000 5 H 1.744474 1.092583 2.185617 2.809232 0.000000 6 H 1.769892 1.091127 2.197254 3.026532 1.757321 7 H 2.809227 2.185612 1.092582 1.744476 3.020840 8 H 3.026532 2.197255 1.091127 1.769892 2.376619 6 7 8 6 H 0.000000 7 H 2.376613 0.000000 8 H 2.814348 1.757324 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.1877154 19.7220193 19.6948043 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0847568800 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.70D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000095 -0.001095 -0.000236 Rot= 1.000000 0.000091 -0.000000 -0.000229 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8550670896 A.U. after 6 cycles NFock= 6 Conv=0.22D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000217754 -0.003158743 -0.000458868 2 6 -0.000248937 0.005025756 0.000467534 3 6 -0.000141917 -0.005025765 0.000510297 4 1 0.000158585 0.003158609 -0.000482519 5 1 0.000004775 0.000005284 -0.000192396 6 1 -0.000013672 -0.000056631 0.000167768 7 1 0.000129198 -0.000005237 -0.000142840 8 1 -0.000105786 0.000056727 0.000131024 ------------------------------------------------------------------- Cartesian Forces: Max 0.005025765 RMS 0.001728262 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002574075 RMS 0.000760262 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 685 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01149 0.05200 0.05308 0.05412 0.16000 Eigenvalues --- 0.16000 0.16000 0.16006 0.16012 0.16745 Eigenvalues --- 0.28284 0.34635 0.34636 0.34636 0.34636 Eigenvalues --- 0.34637 0.356611000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.96944789D-06 EMin= 1.14922841D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00338032 RMS(Int)= 0.00000916 Iteration 2 RMS(Cart)= 0.00000891 RMS(Int)= 0.00000206 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000206 Iteration 1 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000076 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06310 -0.00001 0.00000 -0.00002 -0.00002 2.06307 R2 2.90851 0.00003 0.00000 0.00032 0.00032 2.90883 R3 2.06468 0.00008 0.00000 -0.00005 -0.00005 2.06463 R4 2.06193 -0.00008 0.00000 -0.00001 -0.00001 2.06192 R5 2.06310 -0.00001 0.00000 -0.00002 -0.00002 2.06307 R6 2.06468 0.00008 0.00000 -0.00005 -0.00005 2.06463 R7 2.06193 -0.00008 0.00000 -0.00001 -0.00001 2.06192 A1 1.94889 -0.00001 0.00000 0.00010 0.00009 1.94898 A2 1.85004 0.00089 0.00000 0.00315 0.00314 1.85318 A3 1.89107 -0.00084 0.00000 -0.00319 -0.00319 1.88788 A4 1.94020 0.00054 0.00000 0.00176 0.00176 1.94195 A5 1.95807 -0.00052 0.00000 -0.00159 -0.00159 1.95649 A6 1.87048 -0.00001 0.00000 -0.00008 -0.00008 1.87040 A7 1.94889 -0.00001 0.00000 0.00010 0.00009 1.94898 A8 1.94019 0.00054 0.00000 0.00176 0.00176 1.94195 A9 1.95807 -0.00052 0.00000 -0.00159 -0.00159 1.95649 A10 1.85004 0.00089 0.00000 0.00315 0.00314 1.85319 A11 1.89107 -0.00084 0.00000 -0.00319 -0.00319 1.88787 A12 1.87048 -0.00001 0.00000 -0.00008 -0.00008 1.87040 D1 -0.31416 -0.00257 0.00000 0.00000 0.00000 -0.31416 D2 1.74798 -0.00111 0.00000 0.00518 0.00518 1.75316 D3 -2.44103 -0.00109 0.00000 0.00522 0.00522 -2.43581 D4 1.74798 -0.00111 0.00000 0.00518 0.00518 1.75316 D5 -2.47307 0.00035 0.00000 0.01036 0.01036 -2.46270 D6 -0.37889 0.00037 0.00000 0.01040 0.01040 -0.36849 D7 -2.44103 -0.00109 0.00000 0.00522 0.00522 -2.43582 D8 -0.37889 0.00037 0.00000 0.01040 0.01040 -0.36849 D9 1.71529 0.00038 0.00000 0.01043 0.01043 1.72572 Item Value Threshold Converged? Maximum Force 0.000123 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.007974 0.001800 NO RMS Displacement 0.003380 0.001200 NO Predicted change in Energy=-3.472891D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.743059 -0.167352 1.872168 2 6 0 0.002106 -0.005669 1.090846 3 6 0 1.431390 0.005670 1.662179 4 1 0 1.432645 0.167353 2.741871 5 1 0 -0.246571 0.951450 0.626347 6 1 0 -0.129772 -0.776709 0.330153 7 1 0 1.931729 -0.951452 1.497089 8 1 0 2.051293 0.776710 1.201999 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091731 0.000000 3 C 2.191406 1.539287 0.000000 4 H 2.366875 2.191406 1.091731 0.000000 5 H 1.746507 1.092555 2.187008 2.812475 0.000000 6 H 1.767837 1.091122 2.196278 3.024696 1.757244 7 H 2.812470 2.187003 1.092555 1.746508 3.020632 8 H 3.024696 2.196279 1.091122 1.767837 2.375309 6 7 8 6 H 0.000000 7 H 2.375302 0.000000 8 H 2.816074 1.757247 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.1936781 19.7156769 19.6931115 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0826831532 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.70D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000118 0.001186 0.000297 Rot= 1.000000 -0.000099 0.000000 0.000248 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8550705729 A.U. after 5 cycles NFock= 5 Conv=0.79D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000186115 -0.002803647 -0.000402705 2 6 -0.000196788 0.004273886 0.000398295 3 6 -0.000131985 -0.004273873 0.000424183 4 1 0.000142777 0.002803510 -0.000420027 5 1 0.000000956 0.000000665 -0.000000026 6 1 0.000000504 -0.000001028 0.000000790 7 1 -0.000000624 -0.000000623 -0.000000810 8 1 -0.000000956 0.000001110 0.000000300 ------------------------------------------------------------------- Cartesian Forces: Max 0.004273886 RMS 0.001486614 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002245221 RMS 0.000660637 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 685 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.48D-06 DEPred=-3.47D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.43D-02 DXNew= 5.0454D-01 7.2997D-02 Trust test= 1.00D+00 RLast= 2.43D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01145 0.05218 0.05308 0.05394 0.16000 Eigenvalues --- 0.16000 0.16000 0.16006 0.16012 0.16745 Eigenvalues --- 0.28285 0.34635 0.34636 0.34636 0.34636 Eigenvalues --- 0.34637 0.356621000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.14504283D-02 Quartic linear search produced a step of 0.00268. Iteration 1 RMS(Cart)= 0.00001810 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06307 -0.00000 -0.00000 0.00000 -0.00000 2.06307 R2 2.90883 -0.00000 0.00000 -0.00000 -0.00000 2.90883 R3 2.06463 0.00000 -0.00000 0.00000 0.00000 2.06463 R4 2.06192 0.00000 -0.00000 0.00000 0.00000 2.06192 R5 2.06307 -0.00000 -0.00000 0.00000 -0.00000 2.06307 R6 2.06463 0.00000 -0.00000 0.00000 0.00000 2.06463 R7 2.06192 0.00000 -0.00000 0.00000 0.00000 2.06192 A1 1.94898 -0.00001 0.00000 -0.00003 -0.00003 1.94895 A2 1.85318 0.00076 0.00001 0.00001 0.00002 1.85320 A3 1.88788 -0.00073 -0.00001 0.00001 -0.00000 1.88788 A4 1.94195 0.00040 0.00000 -0.00000 0.00000 1.94196 A5 1.95649 -0.00040 -0.00000 0.00000 -0.00000 1.95648 A6 1.87040 0.00001 -0.00000 0.00002 0.00002 1.87041 A7 1.94898 -0.00001 0.00000 -0.00003 -0.00003 1.94895 A8 1.94195 0.00040 0.00000 -0.00000 0.00000 1.94195 A9 1.95649 -0.00040 -0.00000 0.00000 -0.00000 1.95648 A10 1.85319 0.00076 0.00001 0.00001 0.00002 1.85320 A11 1.88787 -0.00073 -0.00001 0.00001 -0.00000 1.88787 A12 1.87040 0.00001 -0.00000 0.00002 0.00002 1.87042 D1 -0.31416 -0.00225 0.00000 0.00000 0.00000 -0.31416 D2 1.75316 -0.00102 0.00001 -0.00001 0.00001 1.75317 D3 -2.43581 -0.00101 0.00001 0.00001 0.00002 -2.43579 D4 1.75316 -0.00102 0.00001 -0.00001 0.00001 1.75317 D5 -2.46270 0.00020 0.00003 -0.00002 0.00001 -2.46269 D6 -0.36849 0.00022 0.00003 0.00000 0.00003 -0.36846 D7 -2.43582 -0.00101 0.00001 0.00001 0.00002 -2.43579 D8 -0.36849 0.00022 0.00003 0.00000 0.00003 -0.36846 D9 1.72572 0.00023 0.00003 0.00002 0.00005 1.72577 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000054 0.001800 YES RMS Displacement 0.000018 0.001200 YES Predicted change in Energy=-6.723856D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0917 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5393 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0926 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0911 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0917 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0926 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0911 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.6683 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.1796 -DE/DX = 0.0008 ! ! A3 A(1,2,6) 108.1673 -DE/DX = -0.0007 ! ! A4 A(3,2,5) 111.2657 -DE/DX = 0.0004 ! ! A5 A(3,2,6) 112.0984 -DE/DX = -0.0004 ! ! A6 A(5,2,6) 107.166 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.6683 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.2653 -DE/DX = 0.0004 ! ! A9 A(2,3,8) 112.0984 -DE/DX = -0.0004 ! ! A10 A(4,3,7) 106.1797 -DE/DX = 0.0008 ! ! A11 A(4,3,8) 108.1673 -DE/DX = -0.0007 ! ! A12 A(7,3,8) 107.1663 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -18.0002 -DE/DX = -0.0022 ! ! D2 D(1,2,3,7) 100.4486 -DE/DX = -0.001 ! ! D3 D(1,2,3,8) -139.5619 -DE/DX = -0.001 ! ! D4 D(5,2,3,4) 100.4487 -DE/DX = -0.001 ! ! D5 D(5,2,3,7) -141.1025 -DE/DX = 0.0002 ! ! D6 D(5,2,3,8) -21.113 -DE/DX = 0.0002 ! ! D7 D(6,2,3,4) -139.562 -DE/DX = -0.001 ! ! D8 D(6,2,3,7) -21.1131 -DE/DX = 0.0002 ! ! D9 D(6,2,3,8) 98.8763 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00068296 RMS(Int)= 0.00126451 Iteration 2 RMS(Cart)= 0.00000156 RMS(Int)= 0.00126451 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126451 Iteration 1 RMS(Cart)= 0.00040107 RMS(Int)= 0.00074269 Iteration 2 RMS(Cart)= 0.00023560 RMS(Int)= 0.00082780 Iteration 3 RMS(Cart)= 0.00013840 RMS(Int)= 0.00094258 Iteration 4 RMS(Cart)= 0.00008131 RMS(Int)= 0.00102511 Iteration 5 RMS(Cart)= 0.00004776 RMS(Int)= 0.00107754 Iteration 6 RMS(Cart)= 0.00002806 RMS(Int)= 0.00110950 Iteration 7 RMS(Cart)= 0.00001648 RMS(Int)= 0.00112864 Iteration 8 RMS(Cart)= 0.00000968 RMS(Int)= 0.00114000 Iteration 9 RMS(Cart)= 0.00000569 RMS(Int)= 0.00114671 Iteration 10 RMS(Cart)= 0.00000334 RMS(Int)= 0.00115067 Iteration 11 RMS(Cart)= 0.00000196 RMS(Int)= 0.00115300 Iteration 12 RMS(Cart)= 0.00000115 RMS(Int)= 0.00115437 Iteration 13 RMS(Cart)= 0.00000068 RMS(Int)= 0.00115517 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.743025 -0.164776 1.872662 2 6 0 0.002203 -0.006850 1.090631 3 6 0 1.431468 0.006850 1.661957 4 1 0 1.432279 0.164777 2.742205 5 1 0 -0.246426 0.950379 0.626332 6 1 0 -0.130074 -0.777763 0.329878 7 1 0 1.931634 -0.950381 1.496978 8 1 0 2.051701 0.777764 1.202008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091732 0.000000 3 C 2.191409 1.539285 0.000000 4 H 2.365726 2.191409 1.091732 0.000000 5 H 1.744568 1.092555 2.185885 2.812853 0.000000 6 H 1.769645 1.091123 2.197376 3.024673 1.757241 7 H 2.812848 2.185881 1.092555 1.744569 3.019083 8 H 3.024674 2.197377 1.091123 1.769645 2.375413 6 7 8 6 H 0.000000 7 H 2.375407 0.000000 8 H 2.817874 1.757245 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.1951755 19.7174978 19.6913433 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0828026451 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.70D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000092 -0.001095 -0.000230 Rot= 1.000000 0.000091 -0.000000 -0.000229 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8550200076 A.U. after 6 cycles NFock= 6 Conv=0.22D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000209086 -0.003115031 -0.000439758 2 6 -0.000239673 0.004959680 0.000448264 3 6 -0.000135350 -0.004959687 0.000489960 4 1 0.000151674 0.003114915 -0.000462693 5 1 0.000005020 0.000004356 -0.000192367 6 1 -0.000013682 -0.000056003 0.000168199 7 1 0.000128993 -0.000004315 -0.000142954 8 1 -0.000106068 0.000056086 0.000131350 ------------------------------------------------------------------- Cartesian Forces: Max 0.004959687 RMS 0.001704545 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002537374 RMS 0.000749483 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 686 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01145 0.05201 0.05307 0.05410 0.16000 Eigenvalues --- 0.16000 0.16000 0.16007 0.16011 0.16745 Eigenvalues --- 0.28285 0.34635 0.34636 0.34636 0.34636 Eigenvalues --- 0.34637 0.356621000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.00224473D-06 EMin= 1.14506323D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00339403 RMS(Int)= 0.00000923 Iteration 2 RMS(Cart)= 0.00000898 RMS(Int)= 0.00000208 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000208 Iteration 1 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000076 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06307 -0.00001 0.00000 -0.00002 -0.00002 2.06305 R2 2.90883 0.00003 0.00000 0.00032 0.00032 2.90915 R3 2.06463 0.00008 0.00000 -0.00005 -0.00005 2.06458 R4 2.06192 -0.00008 0.00000 -0.00001 -0.00001 2.06192 R5 2.06307 -0.00001 0.00000 -0.00002 -0.00002 2.06305 R6 2.06463 0.00008 0.00000 -0.00005 -0.00005 2.06458 R7 2.06192 -0.00008 0.00000 -0.00001 -0.00001 2.06192 A1 1.94898 -0.00001 0.00000 0.00009 0.00009 1.94907 A2 1.85023 0.00088 0.00000 0.00316 0.00316 1.85339 A3 1.89070 -0.00083 0.00000 -0.00320 -0.00321 1.88750 A4 1.94039 0.00053 0.00000 0.00176 0.00176 1.94215 A5 1.95804 -0.00051 0.00000 -0.00159 -0.00159 1.95644 A6 1.87040 -0.00001 0.00000 -0.00008 -0.00008 1.87032 A7 1.94898 -0.00001 0.00000 0.00009 0.00009 1.94907 A8 1.94038 0.00053 0.00000 0.00176 0.00176 1.94214 A9 1.95804 -0.00051 0.00000 -0.00159 -0.00159 1.95644 A10 1.85023 0.00088 0.00000 0.00316 0.00316 1.85339 A11 1.89070 -0.00083 0.00000 -0.00320 -0.00321 1.88749 A12 1.87040 -0.00001 0.00000 -0.00008 -0.00008 1.87032 D1 -0.30544 -0.00254 0.00000 0.00000 0.00000 -0.30544 D2 1.75713 -0.00109 0.00000 0.00520 0.00521 1.76234 D3 -2.43187 -0.00108 0.00000 0.00524 0.00524 -2.42663 D4 1.75713 -0.00109 0.00000 0.00520 0.00520 1.76234 D5 -2.46348 0.00035 0.00000 0.01041 0.01041 -2.45307 D6 -0.36930 0.00037 0.00000 0.01044 0.01044 -0.35886 D7 -2.43187 -0.00108 0.00000 0.00524 0.00524 -2.42663 D8 -0.36930 0.00037 0.00000 0.01044 0.01044 -0.35886 D9 1.72488 0.00038 0.00000 0.01048 0.01048 1.73535 Item Value Threshold Converged? Maximum Force 0.000124 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.007999 0.001800 NO RMS Displacement 0.003394 0.001200 NO Predicted change in Energy=-3.489504D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.743531 -0.162814 1.872730 2 6 0 0.002004 -0.005566 1.090872 3 6 0 1.431446 0.005567 1.662269 4 1 0 1.432600 0.162816 2.742604 5 1 0 -0.245019 0.949864 0.622099 6 1 0 -0.131280 -0.779720 0.333600 7 1 0 1.933532 -0.949866 1.492941 8 1 0 2.050009 0.779722 1.205536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091719 0.000000 3 C 2.191614 1.539455 0.000000 4 H 2.366065 2.191614 1.091720 0.000000 5 H 1.746609 1.092527 2.187277 2.816094 0.000000 6 H 1.767581 1.091119 2.196394 3.022812 1.757165 7 H 2.816089 2.187273 1.092527 1.746611 3.018845 8 H 3.022812 2.196395 1.091119 1.767581 2.374132 6 7 8 6 H 0.000000 7 H 2.374125 0.000000 8 H 2.819602 1.757168 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.2010539 19.7112568 19.6896540 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0807556051 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.70D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000116 0.001192 0.000291 Rot= 1.000000 -0.000099 0.000000 0.000249 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8550235075 A.U. after 5 cycles NFock= 5 Conv=0.77D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000178150 -0.002757687 -0.000384793 2 6 -0.000188419 0.004204019 0.000380560 3 6 -0.000125827 -0.004204005 0.000405576 4 1 0.000136182 0.002757567 -0.000401554 5 1 0.000000962 0.000000668 -0.000000056 6 1 0.000000503 -0.000001023 0.000000774 7 1 -0.000000616 -0.000000632 -0.000000802 8 1 -0.000000936 0.000001092 0.000000296 ------------------------------------------------------------------- Cartesian Forces: Max 0.004204019 RMS 0.001461687 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002206945 RMS 0.000649356 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 686 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.50D-06 DEPred=-3.49D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.44D-02 DXNew= 5.0454D-01 7.3308D-02 Trust test= 1.00D+00 RLast= 2.44D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01141 0.05219 0.05307 0.05391 0.16000 Eigenvalues --- 0.16000 0.16000 0.16006 0.16012 0.16745 Eigenvalues --- 0.28285 0.34635 0.34636 0.34636 0.34636 Eigenvalues --- 0.34637 0.356631000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.14093654D-02 Quartic linear search produced a step of 0.00268. Iteration 1 RMS(Cart)= 0.00001800 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06305 -0.00000 -0.00000 0.00000 -0.00000 2.06305 R2 2.90915 -0.00000 0.00000 -0.00000 -0.00000 2.90914 R3 2.06458 0.00000 -0.00000 0.00000 0.00000 2.06458 R4 2.06192 0.00000 -0.00000 0.00000 0.00000 2.06192 R5 2.06305 -0.00000 -0.00000 0.00000 -0.00000 2.06305 R6 2.06458 0.00000 -0.00000 0.00000 0.00000 2.06458 R7 2.06192 0.00000 -0.00000 0.00000 0.00000 2.06192 A1 1.94907 -0.00001 0.00000 -0.00003 -0.00003 1.94905 A2 1.85339 0.00075 0.00001 0.00001 0.00002 1.85340 A3 1.88750 -0.00071 -0.00001 0.00001 -0.00000 1.88750 A4 1.94215 0.00040 0.00000 -0.00000 0.00000 1.94215 A5 1.95644 -0.00039 -0.00000 0.00000 -0.00000 1.95644 A6 1.87032 0.00001 -0.00000 0.00002 0.00001 1.87033 A7 1.94907 -0.00001 0.00000 -0.00003 -0.00003 1.94905 A8 1.94214 0.00040 0.00000 -0.00000 0.00000 1.94215 A9 1.95644 -0.00039 -0.00000 0.00000 -0.00000 1.95644 A10 1.85339 0.00075 0.00001 0.00001 0.00002 1.85341 A11 1.88749 -0.00071 -0.00001 0.00001 -0.00000 1.88749 A12 1.87032 0.00001 -0.00000 0.00002 0.00001 1.87034 D1 -0.30544 -0.00221 0.00000 0.00000 0.00000 -0.30543 D2 1.76234 -0.00100 0.00001 -0.00001 0.00001 1.76234 D3 -2.42663 -0.00099 0.00001 0.00001 0.00002 -2.42661 D4 1.76234 -0.00100 0.00001 -0.00001 0.00001 1.76234 D5 -2.45307 0.00020 0.00003 -0.00002 0.00001 -2.45306 D6 -0.35886 0.00021 0.00003 0.00000 0.00003 -0.35883 D7 -2.42663 -0.00099 0.00001 0.00001 0.00002 -2.42661 D8 -0.35886 0.00021 0.00003 0.00000 0.00003 -0.35883 D9 1.73535 0.00022 0.00003 0.00002 0.00005 1.73540 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000053 0.001800 YES RMS Displacement 0.000018 0.001200 YES Predicted change in Energy=-6.601529D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0917 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5395 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0925 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0911 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0917 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0925 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0911 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.6737 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.1913 -DE/DX = 0.0008 ! ! A3 A(1,2,6) 108.1455 -DE/DX = -0.0007 ! ! A4 A(3,2,5) 111.277 -DE/DX = 0.0004 ! ! A5 A(3,2,6) 112.0959 -DE/DX = -0.0004 ! ! A6 A(5,2,6) 107.1613 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.6737 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.2767 -DE/DX = 0.0004 ! ! A9 A(2,3,8) 112.0959 -DE/DX = -0.0004 ! ! A10 A(4,3,7) 106.1915 -DE/DX = 0.0008 ! ! A11 A(4,3,8) 108.1455 -DE/DX = -0.0007 ! ! A12 A(7,3,8) 107.1616 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -17.5002 -DE/DX = -0.0022 ! ! D2 D(1,2,3,7) 100.9745 -DE/DX = -0.001 ! ! D3 D(1,2,3,8) -139.0358 -DE/DX = -0.001 ! ! D4 D(5,2,3,4) 100.9746 -DE/DX = -0.001 ! ! D5 D(5,2,3,7) -140.5507 -DE/DX = 0.0002 ! ! D6 D(5,2,3,8) -20.5611 -DE/DX = 0.0002 ! ! D7 D(6,2,3,4) -139.0359 -DE/DX = -0.001 ! ! D8 D(6,2,3,7) -20.5612 -DE/DX = 0.0002 ! ! D9 D(6,2,3,8) 99.4284 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00068268 RMS(Int)= 0.00126448 Iteration 2 RMS(Cart)= 0.00000156 RMS(Int)= 0.00126448 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126448 Iteration 1 RMS(Cart)= 0.00040089 RMS(Int)= 0.00074264 Iteration 2 RMS(Cart)= 0.00023549 RMS(Int)= 0.00082775 Iteration 3 RMS(Cart)= 0.00013833 RMS(Int)= 0.00094252 Iteration 4 RMS(Cart)= 0.00008126 RMS(Int)= 0.00102504 Iteration 5 RMS(Cart)= 0.00004773 RMS(Int)= 0.00107746 Iteration 6 RMS(Cart)= 0.00002804 RMS(Int)= 0.00110942 Iteration 7 RMS(Cart)= 0.00001647 RMS(Int)= 0.00112855 Iteration 8 RMS(Cart)= 0.00000968 RMS(Int)= 0.00113990 Iteration 9 RMS(Cart)= 0.00000568 RMS(Int)= 0.00114661 Iteration 10 RMS(Cart)= 0.00000334 RMS(Int)= 0.00115057 Iteration 11 RMS(Cart)= 0.00000196 RMS(Int)= 0.00115290 Iteration 12 RMS(Cart)= 0.00000115 RMS(Int)= 0.00115427 Iteration 13 RMS(Cart)= 0.00000068 RMS(Int)= 0.00115507 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.743498 -0.160236 1.873210 2 6 0 0.002099 -0.006747 1.090663 3 6 0 1.431521 0.006748 1.662052 4 1 0 1.432244 0.160238 2.742929 5 1 0 -0.244873 0.948793 0.622088 6 1 0 -0.131578 -0.780775 0.333331 7 1 0 1.933435 -0.948795 1.492833 8 1 0 2.050411 0.780776 1.205546 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091720 0.000000 3 C 2.191616 1.539453 0.000000 4 H 2.364946 2.191616 1.091720 0.000000 5 H 1.744672 1.092527 2.186155 2.816471 0.000000 6 H 1.769390 1.091119 2.197492 3.022781 1.757163 7 H 2.816466 2.186150 1.092527 1.744673 3.017294 8 H 3.022781 2.197493 1.091120 1.769390 2.374233 6 7 8 6 H 0.000000 7 H 2.374227 0.000000 8 H 2.821397 1.757166 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.2025214 19.7130302 19.6879381 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0808744977 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.70D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000090 -0.001096 -0.000223 Rot= 1.000000 0.000091 -0.000000 -0.000229 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8549737570 A.U. after 6 cycles NFock= 6 Conv=0.22D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000200413 -0.003068959 -0.000420707 2 6 -0.000230371 0.004889992 0.000429054 3 6 -0.000128853 -0.004889997 0.000469641 4 1 0.000144807 0.003068858 -0.000442906 5 1 0.000005264 0.000003425 -0.000192328 6 1 -0.000013689 -0.000055368 0.000168632 7 1 0.000128782 -0.000003391 -0.000143061 8 1 -0.000106354 0.000055439 0.000131674 ------------------------------------------------------------------- Cartesian Forces: Max 0.004889997 RMS 0.001679616 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002498879 RMS 0.000738179 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 687 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01141 0.05202 0.05307 0.05407 0.16000 Eigenvalues --- 0.16000 0.16000 0.16007 0.16011 0.16745 Eigenvalues --- 0.28285 0.34635 0.34636 0.34636 0.34636 Eigenvalues --- 0.34637 0.356631000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.03478314D-06 EMin= 1.14095524D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00340764 RMS(Int)= 0.00000931 Iteration 2 RMS(Cart)= 0.00000906 RMS(Int)= 0.00000209 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000209 Iteration 1 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000076 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06305 -0.00001 0.00000 -0.00002 -0.00002 2.06303 R2 2.90914 0.00003 0.00000 0.00032 0.00032 2.90946 R3 2.06458 0.00008 0.00000 -0.00005 -0.00005 2.06452 R4 2.06192 -0.00008 0.00000 -0.00001 -0.00001 2.06191 R5 2.06305 -0.00001 0.00000 -0.00002 -0.00002 2.06303 R6 2.06458 0.00008 0.00000 -0.00005 -0.00005 2.06452 R7 2.06192 -0.00008 0.00000 -0.00001 -0.00001 2.06191 A1 1.94908 -0.00001 0.00000 0.00009 0.00009 1.94917 A2 1.85044 0.00086 0.00000 0.00318 0.00317 1.85361 A3 1.89032 -0.00082 0.00000 -0.00322 -0.00322 1.88710 A4 1.94059 0.00053 0.00000 0.00177 0.00177 1.94235 A5 1.95799 -0.00050 0.00000 -0.00160 -0.00160 1.95639 A6 1.87031 -0.00001 0.00000 -0.00008 -0.00008 1.87024 A7 1.94908 -0.00001 0.00000 0.00009 0.00009 1.94917 A8 1.94058 0.00053 0.00000 0.00177 0.00177 1.94235 A9 1.95800 -0.00050 0.00000 -0.00160 -0.00160 1.95639 A10 1.85044 0.00086 0.00000 0.00318 0.00317 1.85361 A11 1.89032 -0.00082 0.00000 -0.00322 -0.00322 1.88710 A12 1.87032 -0.00001 0.00000 -0.00008 -0.00008 1.87024 D1 -0.29671 -0.00250 0.00000 0.00000 0.00000 -0.29671 D2 1.76631 -0.00108 0.00000 0.00522 0.00523 1.77154 D3 -2.42269 -0.00106 0.00000 0.00526 0.00526 -2.41743 D4 1.76631 -0.00108 0.00000 0.00522 0.00523 1.77154 D5 -2.45385 0.00035 0.00000 0.01045 0.01045 -2.44340 D6 -0.35967 0.00036 0.00000 0.01049 0.01049 -0.34918 D7 -2.42269 -0.00106 0.00000 0.00526 0.00526 -2.41743 D8 -0.35967 0.00036 0.00000 0.01049 0.01049 -0.34918 D9 1.73452 0.00038 0.00000 0.01052 0.01052 1.74503 Item Value Threshold Converged? Maximum Force 0.000124 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.008024 0.001800 NO RMS Displacement 0.003408 0.001200 NO Predicted change in Energy=-3.505998D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.743994 -0.158266 1.873276 2 6 0 0.001904 -0.005458 1.090899 3 6 0 1.431500 0.005459 1.662358 4 1 0 1.432558 0.158267 2.743318 5 1 0 -0.243459 0.948254 0.617842 6 1 0 -0.132798 -0.782723 0.337077 7 1 0 1.935337 -0.948256 1.488782 8 1 0 2.048712 0.782725 1.209101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091708 0.000000 3 C 2.191818 1.539620 0.000000 4 H 2.365279 2.191818 1.091708 0.000000 5 H 1.746722 1.092499 2.187548 2.819710 0.000000 6 H 1.767319 1.091116 2.196504 3.020894 1.757088 7 H 2.819705 2.187543 1.092498 1.746723 3.017026 8 H 3.020894 2.196504 1.091116 1.767318 2.372981 6 7 8 6 H 0.000000 7 H 2.372975 0.000000 8 H 2.823126 1.757091 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.2083101 19.7068953 19.6862549 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0788560246 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.70D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000113 0.001197 0.000284 Rot= 1.000000 -0.000100 -0.000000 0.000250 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8549772733 A.U. after 5 cycles NFock= 5 Conv=0.75D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000170191 -0.002709385 -0.000366962 2 6 -0.000180042 0.004130571 0.000362912 3 6 -0.000119734 -0.004130556 0.000387027 4 1 0.000129639 0.002709282 -0.000383143 5 1 0.000000967 0.000000671 -0.000000086 6 1 0.000000501 -0.000001016 0.000000757 7 1 -0.000000607 -0.000000640 -0.000000795 8 1 -0.000000915 0.000001074 0.000000291 ------------------------------------------------------------------- Cartesian Forces: Max 0.004130571 RMS 0.001435554 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002166888 RMS 0.000637551 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 687 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.52D-06 DEPred=-3.51D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.45D-02 DXNew= 5.0454D-01 7.3616D-02 Trust test= 1.00D+00 RLast= 2.45D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01137 0.05219 0.05306 0.05389 0.16000 Eigenvalues --- 0.16000 0.16000 0.16006 0.16011 0.16745 Eigenvalues --- 0.28286 0.34635 0.34636 0.34636 0.34636 Eigenvalues --- 0.34637 0.356641000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13689101D-02 Quartic linear search produced a step of 0.00269. Iteration 1 RMS(Cart)= 0.00001788 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06303 -0.00000 -0.00000 0.00000 -0.00000 2.06303 R2 2.90946 -0.00000 0.00000 -0.00000 -0.00000 2.90946 R3 2.06452 0.00000 -0.00000 0.00000 0.00000 2.06452 R4 2.06191 0.00000 -0.00000 0.00000 0.00000 2.06191 R5 2.06303 -0.00000 -0.00000 0.00000 -0.00000 2.06303 R6 2.06452 0.00000 -0.00000 0.00000 0.00000 2.06452 R7 2.06191 0.00000 -0.00000 0.00000 0.00000 2.06191 A1 1.94917 -0.00001 0.00000 -0.00003 -0.00003 1.94914 A2 1.85361 0.00074 0.00001 0.00001 0.00002 1.85362 A3 1.88710 -0.00070 -0.00001 0.00001 -0.00000 1.88710 A4 1.94235 0.00039 0.00000 -0.00000 0.00000 1.94236 A5 1.95639 -0.00039 -0.00000 0.00000 -0.00000 1.95639 A6 1.87024 0.00001 -0.00000 0.00001 0.00001 1.87025 A7 1.94917 -0.00001 0.00000 -0.00003 -0.00003 1.94914 A8 1.94235 0.00039 0.00000 -0.00000 0.00000 1.94235 A9 1.95639 -0.00039 -0.00000 0.00000 -0.00000 1.95639 A10 1.85361 0.00074 0.00001 0.00001 0.00002 1.85363 A11 1.88710 -0.00070 -0.00001 0.00001 -0.00000 1.88710 A12 1.87024 0.00001 -0.00000 0.00001 0.00001 1.87026 D1 -0.29671 -0.00217 0.00000 0.00000 0.00000 -0.29671 D2 1.77154 -0.00099 0.00001 -0.00001 0.00001 1.77154 D3 -2.41743 -0.00097 0.00001 0.00001 0.00002 -2.41740 D4 1.77154 -0.00099 0.00001 -0.00001 0.00001 1.77154 D5 -2.44340 0.00020 0.00003 -0.00002 0.00001 -2.44339 D6 -0.34918 0.00021 0.00003 0.00000 0.00003 -0.34915 D7 -2.41743 -0.00097 0.00001 0.00001 0.00002 -2.41741 D8 -0.34918 0.00021 0.00003 0.00000 0.00003 -0.34915 D9 1.74503 0.00022 0.00003 0.00002 0.00005 1.74508 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000053 0.001800 YES RMS Displacement 0.000018 0.001200 YES Predicted change in Energy=-6.474172D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0917 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5396 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0925 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0911 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0917 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0925 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0911 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.679 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.2039 -DE/DX = 0.0007 ! ! A3 A(1,2,6) 108.1231 -DE/DX = -0.0007 ! ! A4 A(3,2,5) 111.2887 -DE/DX = 0.0004 ! ! A5 A(3,2,6) 112.0931 -DE/DX = -0.0004 ! ! A6 A(5,2,6) 107.1567 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.679 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.2883 -DE/DX = 0.0004 ! ! A9 A(2,3,8) 112.0931 -DE/DX = -0.0004 ! ! A10 A(4,3,7) 106.2041 -DE/DX = 0.0007 ! ! A11 A(4,3,8) 108.123 -DE/DX = -0.0007 ! ! A12 A(7,3,8) 107.157 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -17.0002 -DE/DX = -0.0022 ! ! D2 D(1,2,3,7) 101.5017 -DE/DX = -0.001 ! ! D3 D(1,2,3,8) -138.5085 -DE/DX = -0.001 ! ! D4 D(5,2,3,4) 101.5017 -DE/DX = -0.001 ! ! D5 D(5,2,3,7) -139.9965 -DE/DX = 0.0002 ! ! D6 D(5,2,3,8) -20.0066 -DE/DX = 0.0002 ! ! D7 D(6,2,3,4) -138.5086 -DE/DX = -0.001 ! ! D8 D(6,2,3,7) -20.0067 -DE/DX = 0.0002 ! ! D9 D(6,2,3,8) 99.9831 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00068240 RMS(Int)= 0.00126446 Iteration 2 RMS(Cart)= 0.00000156 RMS(Int)= 0.00126446 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126446 Iteration 1 RMS(Cart)= 0.00040071 RMS(Int)= 0.00074260 Iteration 2 RMS(Cart)= 0.00023537 RMS(Int)= 0.00082770 Iteration 3 RMS(Cart)= 0.00013826 RMS(Int)= 0.00094246 Iteration 4 RMS(Cart)= 0.00008121 RMS(Int)= 0.00102497 Iteration 5 RMS(Cart)= 0.00004771 RMS(Int)= 0.00107738 Iteration 6 RMS(Cart)= 0.00002802 RMS(Int)= 0.00110933 Iteration 7 RMS(Cart)= 0.00001646 RMS(Int)= 0.00112846 Iteration 8 RMS(Cart)= 0.00000967 RMS(Int)= 0.00113981 Iteration 9 RMS(Cart)= 0.00000568 RMS(Int)= 0.00114652 Iteration 10 RMS(Cart)= 0.00000334 RMS(Int)= 0.00115047 Iteration 11 RMS(Cart)= 0.00000196 RMS(Int)= 0.00115280 Iteration 12 RMS(Cart)= 0.00000115 RMS(Int)= 0.00115417 Iteration 13 RMS(Cart)= 0.00000068 RMS(Int)= 0.00115497 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.743961 -0.155687 1.873742 2 6 0 0.001996 -0.006640 1.090696 3 6 0 1.431573 0.006641 1.662147 4 1 0 1.432213 0.155688 2.743633 5 1 0 -0.243314 0.947183 0.617834 6 1 0 -0.133092 -0.783779 0.336812 7 1 0 1.935238 -0.947185 1.488676 8 1 0 2.049108 0.783780 1.209112 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091709 0.000000 3 C 2.191820 1.539619 0.000000 4 H 2.364192 2.191820 1.091709 0.000000 5 H 1.744785 1.092499 2.186426 2.820085 0.000000 6 H 1.769129 1.091117 2.197602 3.020856 1.757086 7 H 2.820080 2.186421 1.092498 1.744787 3.015474 8 H 3.020856 2.197602 1.091117 1.769129 2.373080 6 7 8 6 H 0.000000 7 H 2.373074 0.000000 8 H 2.824915 1.757089 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.2097468 19.7086211 19.6845914 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0789742412 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.70D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000087 -0.001097 -0.000217 Rot= 1.000000 0.000092 -0.000000 -0.000229 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8549283750 A.U. after 6 cycles NFock= 6 Conv=0.22D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000191749 -0.003020545 -0.000401744 2 6 -0.000221045 0.004816722 0.000409936 3 6 -0.000122435 -0.004816725 0.000449373 4 1 0.000137994 0.003020459 -0.000423190 5 1 0.000005508 0.000002493 -0.000192278 6 1 -0.000013693 -0.000054727 0.000169065 7 1 0.000128565 -0.000002464 -0.000143162 8 1 -0.000106642 0.000054787 0.000131998 ------------------------------------------------------------------- Cartesian Forces: Max 0.004816725 RMS 0.001653484 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002458607 RMS 0.000726358 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 688 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01137 0.05202 0.05306 0.05405 0.16000 Eigenvalues --- 0.16000 0.16000 0.16007 0.16011 0.16745 Eigenvalues --- 0.28286 0.34635 0.34636 0.34636 0.34636 Eigenvalues --- 0.34637 0.356641000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.06702550D-06 EMin= 1.13690806D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00342113 RMS(Int)= 0.00000938 Iteration 2 RMS(Cart)= 0.00000913 RMS(Int)= 0.00000211 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000211 Iteration 1 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000076 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06303 -0.00001 0.00000 -0.00002 -0.00002 2.06301 R2 2.90946 0.00003 0.00000 0.00031 0.00031 2.90977 R3 2.06452 0.00008 0.00000 -0.00005 -0.00005 2.06447 R4 2.06191 -0.00008 0.00000 -0.00000 -0.00000 2.06191 R5 2.06303 -0.00001 0.00000 -0.00002 -0.00002 2.06301 R6 2.06452 0.00008 0.00000 -0.00005 -0.00005 2.06447 R7 2.06191 -0.00008 0.00000 -0.00000 -0.00000 2.06191 A1 1.94917 -0.00001 0.00000 0.00009 0.00009 1.94926 A2 1.85066 0.00085 0.00000 0.00319 0.00319 1.85384 A3 1.88993 -0.00081 0.00000 -0.00323 -0.00323 1.88670 A4 1.94079 0.00052 0.00000 0.00177 0.00177 1.94256 A5 1.95794 -0.00050 0.00000 -0.00161 -0.00161 1.95634 A6 1.87023 -0.00001 0.00000 -0.00008 -0.00007 1.87016 A7 1.94917 -0.00001 0.00000 0.00009 0.00009 1.94926 A8 1.94078 0.00052 0.00000 0.00177 0.00177 1.94256 A9 1.95794 -0.00050 0.00000 -0.00161 -0.00161 1.95634 A10 1.85066 0.00085 0.00000 0.00319 0.00319 1.85385 A11 1.88993 -0.00081 0.00000 -0.00323 -0.00323 1.88670 A12 1.87024 -0.00001 0.00000 -0.00008 -0.00007 1.87016 D1 -0.28798 -0.00246 0.00000 0.00000 0.00000 -0.28798 D2 1.77551 -0.00106 0.00000 0.00525 0.00525 1.78076 D3 -2.41349 -0.00104 0.00000 0.00528 0.00528 -2.40820 D4 1.77551 -0.00106 0.00000 0.00525 0.00525 1.78076 D5 -2.44418 0.00035 0.00000 0.01049 0.01050 -2.43368 D6 -0.34999 0.00036 0.00000 0.01053 0.01053 -0.33946 D7 -2.41349 -0.00104 0.00000 0.00528 0.00528 -2.40821 D8 -0.34999 0.00036 0.00000 0.01053 0.01053 -0.33946 D9 1.74420 0.00037 0.00000 0.01057 0.01056 1.75476 Item Value Threshold Converged? Maximum Force 0.000124 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.008048 0.001800 NO RMS Displacement 0.003421 0.001200 NO Predicted change in Energy=-3.522352D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.744446 -0.153707 1.873806 2 6 0 0.001804 -0.005344 1.090926 3 6 0 1.431554 0.005345 1.662446 4 1 0 1.432521 0.153709 2.744014 5 1 0 -0.241893 0.946621 0.613575 6 1 0 -0.134325 -0.785717 0.340581 7 1 0 1.937144 -0.946623 1.484611 8 1 0 2.047403 0.785719 1.212692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091697 0.000000 3 C 2.192019 1.539783 0.000000 4 H 2.364520 2.192019 1.091697 0.000000 5 H 1.746844 1.092470 2.187819 2.823321 0.000000 6 H 1.767049 1.091114 2.196606 3.018943 1.757012 7 H 2.823316 2.187815 1.092470 1.746846 3.015175 8 H 3.018942 2.196607 1.091114 1.767049 2.371857 6 7 8 6 H 0.000000 7 H 2.371851 0.000000 8 H 2.826645 1.757016 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.2154405 19.7025969 19.6829170 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0769862185 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.70D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000111 0.001203 0.000278 Rot= 1.000000 -0.000100 -0.000000 0.000251 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8549319075 A.U. after 5 cycles NFock= 5 Conv=0.74D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000162252 -0.002658763 -0.000349243 2 6 -0.000171674 0.004053577 0.000345382 3 6 -0.000113717 -0.004053562 0.000368568 4 1 0.000123159 0.002658676 -0.000364827 5 1 0.000000971 0.000000674 -0.000000115 6 1 0.000000498 -0.000001008 0.000000739 7 1 -0.000000597 -0.000000648 -0.000000789 8 1 -0.000000893 0.000001055 0.000000286 ------------------------------------------------------------------- Cartesian Forces: Max 0.004053577 RMS 0.001408228 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002125068 RMS 0.000625230 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 688 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.53D-06 DEPred=-3.52D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.46D-02 DXNew= 5.0454D-01 7.3922D-02 Trust test= 1.00D+00 RLast= 2.46D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01133 0.05220 0.05305 0.05386 0.16000 Eigenvalues --- 0.16000 0.16000 0.16006 0.16011 0.16745 Eigenvalues --- 0.28287 0.34635 0.34636 0.34636 0.34636 Eigenvalues --- 0.34637 0.356641000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13290985D-02 Quartic linear search produced a step of 0.00269. Iteration 1 RMS(Cart)= 0.00001774 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06301 -0.00000 -0.00000 0.00000 -0.00000 2.06301 R2 2.90977 -0.00000 0.00000 -0.00000 -0.00000 2.90977 R3 2.06447 0.00000 -0.00000 0.00000 0.00000 2.06447 R4 2.06191 0.00000 -0.00000 0.00000 0.00000 2.06191 R5 2.06301 -0.00000 -0.00000 0.00000 -0.00000 2.06301 R6 2.06447 0.00000 -0.00000 0.00000 0.00000 2.06447 R7 2.06191 0.00000 -0.00000 0.00000 0.00000 2.06191 A1 1.94926 -0.00001 0.00000 -0.00003 -0.00003 1.94923 A2 1.85384 0.00072 0.00001 0.00001 0.00002 1.85386 A3 1.88670 -0.00069 -0.00001 0.00001 -0.00000 1.88670 A4 1.94256 0.00038 0.00000 -0.00000 0.00000 1.94257 A5 1.95634 -0.00038 -0.00000 0.00000 -0.00000 1.95633 A6 1.87016 0.00001 -0.00000 0.00001 0.00001 1.87017 A7 1.94926 -0.00001 0.00000 -0.00003 -0.00003 1.94923 A8 1.94256 0.00038 0.00000 -0.00000 0.00000 1.94256 A9 1.95634 -0.00038 -0.00000 0.00000 -0.00000 1.95633 A10 1.85385 0.00072 0.00001 0.00001 0.00002 1.85386 A11 1.88670 -0.00069 -0.00001 0.00001 -0.00000 1.88670 A12 1.87016 0.00001 -0.00000 0.00001 0.00001 1.87018 D1 -0.28798 -0.00213 0.00000 0.00000 0.00000 -0.28798 D2 1.78076 -0.00097 0.00001 -0.00001 0.00001 1.78077 D3 -2.40820 -0.00095 0.00001 0.00001 0.00002 -2.40818 D4 1.78076 -0.00097 0.00001 -0.00001 0.00001 1.78077 D5 -2.43368 0.00019 0.00003 -0.00002 0.00001 -2.43367 D6 -0.33946 0.00020 0.00003 0.00000 0.00003 -0.33943 D7 -2.40821 -0.00095 0.00001 0.00001 0.00002 -2.40818 D8 -0.33946 0.00020 0.00003 0.00000 0.00003 -0.33943 D9 1.75476 0.00022 0.00003 0.00002 0.00005 1.75481 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000052 0.001800 YES RMS Displacement 0.000018 0.001200 YES Predicted change in Energy=-6.341870D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0917 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5398 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0925 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0911 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0917 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0925 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0911 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.6843 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.2174 -DE/DX = 0.0007 ! ! A3 A(1,2,6) 108.0999 -DE/DX = -0.0007 ! ! A4 A(3,2,5) 111.3006 -DE/DX = 0.0004 ! ! A5 A(3,2,6) 112.0898 -DE/DX = -0.0004 ! ! A6 A(5,2,6) 107.1521 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.6842 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.3002 -DE/DX = 0.0004 ! ! A9 A(2,3,8) 112.0898 -DE/DX = -0.0004 ! ! A10 A(4,3,7) 106.2175 -DE/DX = 0.0007 ! ! A11 A(4,3,8) 108.0998 -DE/DX = -0.0007 ! ! A12 A(7,3,8) 107.1525 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -16.5002 -DE/DX = -0.0021 ! ! D2 D(1,2,3,7) 102.03 -DE/DX = -0.001 ! ! D3 D(1,2,3,8) -137.9799 -DE/DX = -0.001 ! ! D4 D(5,2,3,4) 102.0301 -DE/DX = -0.001 ! ! D5 D(5,2,3,7) -139.4397 -DE/DX = 0.0002 ! ! D6 D(5,2,3,8) -19.4496 -DE/DX = 0.0002 ! ! D7 D(6,2,3,4) -137.98 -DE/DX = -0.001 ! ! D8 D(6,2,3,7) -19.4498 -DE/DX = 0.0002 ! ! D9 D(6,2,3,8) 100.5403 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00068212 RMS(Int)= 0.00126443 Iteration 2 RMS(Cart)= 0.00000156 RMS(Int)= 0.00126443 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126443 Iteration 1 RMS(Cart)= 0.00040054 RMS(Int)= 0.00074256 Iteration 2 RMS(Cart)= 0.00023526 RMS(Int)= 0.00082766 Iteration 3 RMS(Cart)= 0.00013819 RMS(Int)= 0.00094240 Iteration 4 RMS(Cart)= 0.00008117 RMS(Int)= 0.00102490 Iteration 5 RMS(Cart)= 0.00004768 RMS(Int)= 0.00107731 Iteration 6 RMS(Cart)= 0.00002801 RMS(Int)= 0.00110925 Iteration 7 RMS(Cart)= 0.00001645 RMS(Int)= 0.00112837 Iteration 8 RMS(Cart)= 0.00000966 RMS(Int)= 0.00113972 Iteration 9 RMS(Cart)= 0.00000568 RMS(Int)= 0.00114642 Iteration 10 RMS(Cart)= 0.00000333 RMS(Int)= 0.00115037 Iteration 11 RMS(Cart)= 0.00000196 RMS(Int)= 0.00115270 Iteration 12 RMS(Cart)= 0.00000115 RMS(Int)= 0.00115407 Iteration 13 RMS(Cart)= 0.00000068 RMS(Int)= 0.00115487 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.744415 -0.151127 1.874258 2 6 0 0.001894 -0.006527 1.090729 3 6 0 1.431625 0.006528 1.662241 4 1 0 1.432186 0.151128 2.744320 5 1 0 -0.241747 0.945550 0.613571 6 1 0 -0.134615 -0.786773 0.340321 7 1 0 1.937041 -0.945551 1.484508 8 1 0 2.047792 0.786775 1.212704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091697 0.000000 3 C 2.192021 1.539782 0.000000 4 H 2.363463 2.192021 1.091698 0.000000 5 H 1.744909 1.092470 2.186697 2.823694 0.000000 6 H 1.768860 1.091115 2.197705 3.018897 1.757010 7 H 2.823690 2.186693 1.092470 1.744911 3.013621 8 H 3.018896 2.197705 1.091115 1.768860 2.371953 6 7 8 6 H 0.000000 7 H 2.371947 0.000000 8 H 2.828428 1.757014 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.2168453 19.7042751 19.6813058 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0771036820 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.70D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000084 -0.001097 -0.000210 Rot= 1.000000 0.000092 -0.000000 -0.000229 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8548838984 A.U. after 5 cycles NFock= 5 Conv=0.10D-07 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000183141 -0.002969810 -0.000382937 2 6 -0.000211736 0.004739907 0.000391004 3 6 -0.000116133 -0.004739907 0.000429249 4 1 0.000131248 0.002969737 -0.000403626 5 1 0.000005747 0.000001571 -0.000192221 6 1 -0.000013696 -0.000054098 0.000169479 7 1 0.000128347 -0.000001548 -0.000143255 8 1 -0.000106918 0.000054147 0.000132307 ------------------------------------------------------------------- Cartesian Forces: Max 0.004739907 RMS 0.001626166 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002416581 RMS 0.000714026 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 689 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01133 0.05203 0.05305 0.05403 0.16000 Eigenvalues --- 0.16000 0.16000 0.16007 0.16011 0.16745 Eigenvalues --- 0.28287 0.34635 0.34636 0.34636 0.34636 Eigenvalues --- 0.34637 0.356641000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.09872454D-06 EMin= 1.13292532D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00343445 RMS(Int)= 0.00000946 Iteration 2 RMS(Cart)= 0.00000920 RMS(Int)= 0.00000213 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000213 Iteration 1 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000076 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06301 -0.00001 0.00000 -0.00002 -0.00002 2.06299 R2 2.90977 0.00002 0.00000 0.00031 0.00031 2.91007 R3 2.06447 0.00008 0.00000 -0.00006 -0.00006 2.06441 R4 2.06191 -0.00008 0.00000 -0.00000 -0.00000 2.06190 R5 2.06301 -0.00001 0.00000 -0.00002 -0.00002 2.06299 R6 2.06447 0.00008 0.00000 -0.00006 -0.00006 2.06441 R7 2.06191 -0.00008 0.00000 -0.00000 -0.00000 2.06191 A1 1.94926 -0.00001 0.00000 0.00009 0.00009 1.94935 A2 1.85089 0.00083 0.00000 0.00320 0.00320 1.85409 A3 1.88953 -0.00079 0.00000 -0.00324 -0.00324 1.88628 A4 1.94100 0.00051 0.00000 0.00178 0.00178 1.94277 A5 1.95789 -0.00049 0.00000 -0.00161 -0.00162 1.95627 A6 1.87015 -0.00001 0.00000 -0.00007 -0.00007 1.87008 A7 1.94926 -0.00001 0.00000 0.00009 0.00009 1.94935 A8 1.94099 0.00051 0.00000 0.00178 0.00178 1.94277 A9 1.95789 -0.00049 0.00000 -0.00162 -0.00162 1.95627 A10 1.85090 0.00083 0.00000 0.00320 0.00320 1.85410 A11 1.88953 -0.00079 0.00000 -0.00324 -0.00324 1.88628 A12 1.87016 -0.00001 0.00000 -0.00007 -0.00007 1.87009 D1 -0.27926 -0.00242 0.00000 0.00000 0.00000 -0.27926 D2 1.78473 -0.00104 0.00000 0.00527 0.00527 1.79000 D3 -2.40426 -0.00102 0.00000 0.00530 0.00530 -2.39896 D4 1.78473 -0.00104 0.00000 0.00527 0.00527 1.79000 D5 -2.43446 0.00034 0.00000 0.01054 0.01054 -2.42392 D6 -0.34027 0.00035 0.00000 0.01057 0.01057 -0.32970 D7 -2.40426 -0.00102 0.00000 0.00530 0.00530 -2.39896 D8 -0.34027 0.00035 0.00000 0.01057 0.01057 -0.32970 D9 1.75392 0.00037 0.00000 0.01061 0.01061 1.76453 Item Value Threshold Converged? Maximum Force 0.000124 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.008071 0.001800 NO RMS Displacement 0.003434 0.001200 NO Predicted change in Energy=-3.538444D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.744889 -0.149139 1.874320 2 6 0 0.001706 -0.005226 1.090953 3 6 0 1.431606 0.005226 1.662533 4 1 0 1.432487 0.149140 2.744691 5 1 0 -0.240320 0.944964 0.609300 6 1 0 -0.135861 -0.788701 0.344114 7 1 0 1.938952 -0.944966 1.480430 8 1 0 2.046080 0.788703 1.216311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091686 0.000000 3 C 2.192216 1.539943 0.000000 4 H 2.363786 2.192216 1.091686 0.000000 5 H 1.746976 1.092441 2.188091 2.826927 0.000000 6 H 1.766772 1.091113 2.196702 3.016957 1.756938 7 H 2.826922 2.188087 1.092441 1.746978 3.013292 8 H 3.016957 2.196703 1.091113 1.766772 2.370760 6 7 8 6 H 0.000000 7 H 2.370755 0.000000 8 H 2.830159 1.756942 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.2224391 19.6983662 19.6796434 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0751482426 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.70D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000108 0.001208 0.000271 Rot= 1.000000 -0.000101 -0.000000 0.000252 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8548874471 A.U. after 5 cycles NFock= 5 Conv=0.70D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000154317 -0.002605860 -0.000331630 2 6 -0.000163312 0.003973084 0.000327942 3 6 -0.000107757 -0.003973070 0.000350180 4 1 0.000116750 0.002605788 -0.000346590 5 1 0.000000976 0.000000667 -0.000000144 6 1 0.000000496 -0.000000982 0.000000735 7 1 -0.000000587 -0.000000645 -0.000000785 8 1 -0.000000882 0.000001019 0.000000291 ------------------------------------------------------------------- Cartesian Forces: Max 0.003973084 RMS 0.001379724 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002081512 RMS 0.000612398 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 689 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.55D-06 DEPred=-3.54D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.47D-02 DXNew= 5.0454D-01 7.4223D-02 Trust test= 1.00D+00 RLast= 2.47D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01129 0.05221 0.05304 0.05384 0.16000 Eigenvalues --- 0.16000 0.16000 0.16007 0.16011 0.16745 Eigenvalues --- 0.28288 0.34635 0.34636 0.34636 0.34636 Eigenvalues --- 0.34637 0.356651000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.12898102D-02 Quartic linear search produced a step of 0.00270. Iteration 1 RMS(Cart)= 0.00001761 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06299 0.00000 -0.00000 0.00000 0.00000 2.06299 R2 2.91007 -0.00000 0.00000 -0.00000 -0.00000 2.91007 R3 2.06441 0.00000 -0.00000 0.00000 0.00000 2.06441 R4 2.06190 0.00000 -0.00000 0.00000 0.00000 2.06191 R5 2.06299 0.00000 -0.00000 0.00000 0.00000 2.06299 R6 2.06441 0.00000 -0.00000 0.00000 0.00000 2.06441 R7 2.06191 0.00000 -0.00000 0.00000 0.00000 2.06191 A1 1.94935 -0.00001 0.00000 -0.00003 -0.00003 1.94932 A2 1.85409 0.00071 0.00001 0.00001 0.00002 1.85411 A3 1.88628 -0.00067 -0.00001 0.00001 -0.00000 1.88628 A4 1.94277 0.00037 0.00000 -0.00000 0.00000 1.94278 A5 1.95627 -0.00037 -0.00000 0.00000 -0.00000 1.95627 A6 1.87008 0.00000 -0.00000 0.00001 0.00001 1.87009 A7 1.94935 -0.00001 0.00000 -0.00003 -0.00003 1.94932 A8 1.94277 0.00037 0.00000 -0.00000 0.00000 1.94277 A9 1.95627 -0.00037 -0.00000 0.00000 -0.00000 1.95627 A10 1.85410 0.00071 0.00001 0.00001 0.00002 1.85411 A11 1.88628 -0.00067 -0.00001 0.00001 -0.00000 1.88628 A12 1.87009 0.00000 -0.00000 0.00001 0.00001 1.87010 D1 -0.27926 -0.00208 0.00000 0.00000 0.00000 -0.27925 D2 1.79000 -0.00095 0.00001 -0.00001 0.00001 1.79001 D3 -2.39896 -0.00094 0.00001 0.00001 0.00002 -2.39893 D4 1.79000 -0.00095 0.00001 -0.00001 0.00001 1.79001 D5 -2.42392 0.00019 0.00003 -0.00002 0.00001 -2.42391 D6 -0.32970 0.00020 0.00003 0.00000 0.00003 -0.32967 D7 -2.39896 -0.00094 0.00001 0.00001 0.00002 -2.39893 D8 -0.32970 0.00020 0.00003 0.00000 0.00003 -0.32967 D9 1.76453 0.00021 0.00003 0.00002 0.00005 1.76457 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000051 0.001800 YES RMS Displacement 0.000018 0.001200 YES Predicted change in Energy=-6.204359D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0917 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5399 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0924 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0911 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0917 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0924 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0911 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.6894 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.2318 -DE/DX = 0.0007 ! ! A3 A(1,2,6) 108.076 -DE/DX = -0.0007 ! ! A4 A(3,2,5) 111.3127 -DE/DX = 0.0004 ! ! A5 A(3,2,6) 112.0861 -DE/DX = -0.0004 ! ! A6 A(5,2,6) 107.1477 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.6893 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.3124 -DE/DX = 0.0004 ! ! A9 A(2,3,8) 112.0861 -DE/DX = -0.0004 ! ! A10 A(4,3,7) 106.2319 -DE/DX = 0.0007 ! ! A11 A(4,3,8) 108.076 -DE/DX = -0.0007 ! ! A12 A(7,3,8) 107.148 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -16.0002 -DE/DX = -0.0021 ! ! D2 D(1,2,3,7) 102.5596 -DE/DX = -0.0009 ! ! D3 D(1,2,3,8) -137.45 -DE/DX = -0.0009 ! ! D4 D(5,2,3,4) 102.5597 -DE/DX = -0.0009 ! ! D5 D(5,2,3,7) -138.8806 -DE/DX = 0.0002 ! ! D6 D(5,2,3,8) -18.8902 -DE/DX = 0.0002 ! ! D7 D(6,2,3,4) -137.4501 -DE/DX = -0.0009 ! ! D8 D(6,2,3,7) -18.8904 -DE/DX = 0.0002 ! ! D9 D(6,2,3,8) 101.1 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00068186 RMS(Int)= 0.00126441 Iteration 2 RMS(Cart)= 0.00000156 RMS(Int)= 0.00126441 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126441 Iteration 1 RMS(Cart)= 0.00040037 RMS(Int)= 0.00074251 Iteration 2 RMS(Cart)= 0.00023515 RMS(Int)= 0.00082761 Iteration 3 RMS(Cart)= 0.00013812 RMS(Int)= 0.00094235 Iteration 4 RMS(Cart)= 0.00008113 RMS(Int)= 0.00102483 Iteration 5 RMS(Cart)= 0.00004765 RMS(Int)= 0.00107723 Iteration 6 RMS(Cart)= 0.00002799 RMS(Int)= 0.00110916 Iteration 7 RMS(Cart)= 0.00001644 RMS(Int)= 0.00112828 Iteration 8 RMS(Cart)= 0.00000966 RMS(Int)= 0.00113963 Iteration 9 RMS(Cart)= 0.00000567 RMS(Int)= 0.00114633 Iteration 10 RMS(Cart)= 0.00000333 RMS(Int)= 0.00115028 Iteration 11 RMS(Cart)= 0.00000196 RMS(Int)= 0.00115261 Iteration 12 RMS(Cart)= 0.00000115 RMS(Int)= 0.00115397 Iteration 13 RMS(Cart)= 0.00000068 RMS(Int)= 0.00115478 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.744858 -0.146557 1.874758 2 6 0 0.001793 -0.006409 1.090762 3 6 0 1.431675 0.006410 1.662335 4 1 0 1.432163 0.146558 2.744988 5 1 0 -0.240173 0.943892 0.609299 6 1 0 -0.136147 -0.789758 0.343859 7 1 0 1.938846 -0.943894 1.480328 8 1 0 2.046464 0.789760 1.216323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091686 0.000000 3 C 2.192218 1.539942 0.000000 4 H 2.362760 2.192218 1.091687 0.000000 5 H 1.745043 1.092441 2.186969 2.827299 0.000000 6 H 1.768584 1.091114 2.197801 3.016904 1.756936 7 H 2.827294 2.186965 1.092441 1.745044 3.011736 8 H 3.016903 2.197801 1.091114 1.768584 2.370853 6 7 8 6 H 0.000000 7 H 2.370848 0.000000 8 H 2.831936 1.756940 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.2238100 19.6999965 19.6780840 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0752644360 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.70D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000082 -0.001098 -0.000204 Rot= 1.000000 0.000092 -0.000000 -0.000229 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8548403639 A.U. after 5 cycles NFock= 5 Conv=0.98D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000174539 -0.002916785 -0.000364240 2 6 -0.000202409 0.004659579 0.000372150 3 6 -0.000109897 -0.004659576 0.000409170 4 1 0.000124574 0.002916724 -0.000384145 5 1 0.000005988 0.000000632 -0.000192148 6 1 -0.000013694 -0.000053441 0.000169919 7 1 0.000128116 -0.000000614 -0.000143340 8 1 -0.000107217 0.000053481 0.000132633 ------------------------------------------------------------------- Cartesian Forces: Max 0.004659579 RMS 0.001597670 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002372817 RMS 0.000701187 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 690 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01129 0.05204 0.05304 0.05400 0.16000 Eigenvalues --- 0.16000 0.16000 0.16007 0.16010 0.16745 Eigenvalues --- 0.28288 0.34635 0.34636 0.34636 0.34636 Eigenvalues --- 0.34637 0.356651000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.13036127D-06 EMin= 1.12899495D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00344771 RMS(Int)= 0.00000953 Iteration 2 RMS(Cart)= 0.00000927 RMS(Int)= 0.00000214 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000214 Iteration 1 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000076 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06299 -0.00001 0.00000 -0.00002 -0.00002 2.06297 R2 2.91007 0.00002 0.00000 0.00030 0.00030 2.91037 R3 2.06441 0.00008 0.00000 -0.00006 -0.00006 2.06436 R4 2.06191 -0.00008 0.00000 -0.00000 -0.00000 2.06190 R5 2.06299 -0.00001 0.00000 -0.00002 -0.00002 2.06297 R6 2.06441 0.00008 0.00000 -0.00006 -0.00006 2.06436 R7 2.06191 -0.00008 0.00000 -0.00000 -0.00000 2.06190 A1 1.94935 -0.00001 0.00000 0.00009 0.00008 1.94943 A2 1.85115 0.00082 0.00000 0.00322 0.00321 1.85436 A3 1.88911 -0.00078 0.00000 -0.00325 -0.00326 1.88585 A4 1.94121 0.00050 0.00000 0.00178 0.00178 1.94299 A5 1.95782 -0.00048 0.00000 -0.00162 -0.00162 1.95620 A6 1.87008 -0.00001 0.00000 -0.00007 -0.00007 1.87001 A7 1.94935 -0.00001 0.00000 0.00009 0.00008 1.94943 A8 1.94120 0.00050 0.00000 0.00178 0.00178 1.94298 A9 1.95782 -0.00048 0.00000 -0.00162 -0.00162 1.95620 A10 1.85115 0.00082 0.00000 0.00322 0.00321 1.85436 A11 1.88911 -0.00078 0.00000 -0.00325 -0.00326 1.88585 A12 1.87008 -0.00001 0.00000 -0.00007 -0.00007 1.87001 D1 -0.27053 -0.00237 0.00000 0.00000 0.00000 -0.27053 D2 1.79397 -0.00102 0.00000 0.00529 0.00529 1.79927 D3 -2.39501 -0.00100 0.00000 0.00533 0.00533 -2.38969 D4 1.79398 -0.00102 0.00000 0.00529 0.00529 1.79927 D5 -2.42470 0.00034 0.00000 0.01058 0.01058 -2.41412 D6 -0.33051 0.00035 0.00000 0.01062 0.01062 -0.31989 D7 -2.39501 -0.00100 0.00000 0.00533 0.00533 -2.38969 D8 -0.33051 0.00035 0.00000 0.01062 0.01062 -0.31989 D9 1.76369 0.00036 0.00000 0.01065 0.01065 1.77434 Item Value Threshold Converged? Maximum Force 0.000124 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.008094 0.001800 NO RMS Displacement 0.003448 0.001200 NO Predicted change in Energy=-3.554513D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.745321 -0.144560 1.874818 2 6 0 0.001610 -0.005102 1.090980 3 6 0 1.431657 0.005102 1.662619 4 1 0 1.432457 0.144561 2.745350 5 1 0 -0.238740 0.943283 0.605016 6 1 0 -0.137406 -0.791676 0.347676 7 1 0 1.940760 -0.943285 1.476237 8 1 0 2.044745 0.791678 1.219956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091675 0.000000 3 C 2.192410 1.540101 0.000000 4 H 2.363077 2.192410 1.091676 0.000000 5 H 1.747119 1.092412 2.188364 2.830528 0.000000 6 H 1.766489 1.091113 2.196791 3.014938 1.756865 7 H 2.830523 2.188359 1.092411 1.747120 3.011376 8 H 3.014938 2.196791 1.091113 1.766489 2.369692 6 7 8 6 H 0.000000 7 H 2.369686 0.000000 8 H 2.833666 1.756869 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.2292975 19.6942071 19.6764354 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0733429796 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.70D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000105 0.001213 0.000264 Rot= 1.000000 -0.000101 -0.000000 0.000253 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8548439284 A.U. after 5 cycles NFock= 5 Conv=0.69D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000146492 -0.002550666 -0.000314258 2 6 -0.000155026 0.003889105 0.000310786 3 6 -0.000101938 -0.003889092 0.000332048 4 1 0.000110428 0.002550607 -0.000328603 5 1 0.000000976 0.000000678 -0.000000170 6 1 0.000000491 -0.000000987 0.000000699 7 1 -0.000000574 -0.000000661 -0.000000777 8 1 -0.000000848 0.000001016 0.000000275 ------------------------------------------------------------------- Cartesian Forces: Max 0.003889105 RMS 0.001350052 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002036228 RMS 0.000599060 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 690 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.56D-06 DEPred=-3.55D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.48D-02 DXNew= 5.0454D-01 7.4524D-02 Trust test= 1.00D+00 RLast= 2.48D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01125 0.05222 0.05304 0.05382 0.16000 Eigenvalues --- 0.16000 0.16000 0.16007 0.16011 0.16745 Eigenvalues --- 0.28289 0.34635 0.34636 0.34636 0.34636 Eigenvalues --- 0.34637 0.356661000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.12513994D-02 Quartic linear search produced a step of 0.00268. Iteration 1 RMS(Cart)= 0.00001742 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06297 -0.00000 -0.00000 0.00000 -0.00000 2.06297 R2 2.91037 -0.00000 0.00000 -0.00000 -0.00000 2.91037 R3 2.06436 0.00000 -0.00000 0.00000 0.00000 2.06436 R4 2.06190 0.00000 -0.00000 0.00000 0.00000 2.06191 R5 2.06297 -0.00000 -0.00000 0.00000 -0.00000 2.06297 R6 2.06436 0.00000 -0.00000 0.00000 0.00000 2.06436 R7 2.06190 0.00000 -0.00000 0.00000 0.00000 2.06191 A1 1.94943 -0.00001 0.00000 -0.00003 -0.00003 1.94941 A2 1.85436 0.00069 0.00001 0.00001 0.00002 1.85438 A3 1.88585 -0.00066 -0.00001 0.00001 -0.00000 1.88585 A4 1.94299 0.00037 0.00000 -0.00000 0.00000 1.94299 A5 1.95620 -0.00036 -0.00000 0.00000 -0.00000 1.95620 A6 1.87001 0.00000 -0.00000 0.00001 0.00001 1.87002 A7 1.94943 -0.00001 0.00000 -0.00003 -0.00003 1.94941 A8 1.94298 0.00037 0.00000 -0.00000 0.00000 1.94299 A9 1.95620 -0.00036 -0.00000 0.00000 -0.00000 1.95620 A10 1.85436 0.00069 0.00001 0.00001 0.00002 1.85438 A11 1.88585 -0.00066 -0.00001 0.00001 -0.00000 1.88585 A12 1.87001 0.00000 -0.00000 0.00001 0.00001 1.87002 D1 -0.27053 -0.00204 0.00000 0.00000 0.00000 -0.27053 D2 1.79927 -0.00093 0.00001 -0.00001 0.00001 1.79927 D3 -2.38969 -0.00091 0.00001 0.00001 0.00002 -2.38966 D4 1.79927 -0.00093 0.00001 -0.00001 0.00001 1.79927 D5 -2.41412 0.00019 0.00003 -0.00002 0.00001 -2.41411 D6 -0.31989 0.00020 0.00003 0.00000 0.00003 -0.31986 D7 -2.38969 -0.00091 0.00001 0.00001 0.00002 -2.38966 D8 -0.31989 0.00020 0.00003 0.00000 0.00003 -0.31986 D9 1.77434 0.00021 0.00003 0.00002 0.00005 1.77439 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000051 0.001800 YES RMS Displacement 0.000017 0.001200 YES Predicted change in Energy=-6.062670D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0917 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5401 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0924 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0911 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0917 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0924 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0911 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.6943 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.247 -DE/DX = 0.0007 ! ! A3 A(1,2,6) 108.0515 -DE/DX = -0.0007 ! ! A4 A(3,2,5) 111.3252 -DE/DX = 0.0004 ! ! A5 A(3,2,6) 112.082 -DE/DX = -0.0004 ! ! A6 A(5,2,6) 107.1434 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.6943 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.3248 -DE/DX = 0.0004 ! ! A9 A(2,3,8) 112.082 -DE/DX = -0.0004 ! ! A10 A(4,3,7) 106.2471 -DE/DX = 0.0007 ! ! A11 A(4,3,8) 108.0514 -DE/DX = -0.0007 ! ! A12 A(7,3,8) 107.1437 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -15.5002 -DE/DX = -0.002 ! ! D2 D(1,2,3,7) 103.0904 -DE/DX = -0.0009 ! ! D3 D(1,2,3,8) -136.919 -DE/DX = -0.0009 ! ! D4 D(5,2,3,4) 103.0905 -DE/DX = -0.0009 ! ! D5 D(5,2,3,7) -138.319 -DE/DX = 0.0002 ! ! D6 D(5,2,3,8) -18.3283 -DE/DX = 0.0002 ! ! D7 D(6,2,3,4) -136.9191 -DE/DX = -0.0009 ! ! D8 D(6,2,3,7) -18.3285 -DE/DX = 0.0002 ! ! D9 D(6,2,3,8) 101.6622 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00068160 RMS(Int)= 0.00126438 Iteration 2 RMS(Cart)= 0.00000156 RMS(Int)= 0.00126438 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126438 Iteration 1 RMS(Cart)= 0.00040020 RMS(Int)= 0.00074247 Iteration 2 RMS(Cart)= 0.00023505 RMS(Int)= 0.00082757 Iteration 3 RMS(Cart)= 0.00013805 RMS(Int)= 0.00094229 Iteration 4 RMS(Cart)= 0.00008109 RMS(Int)= 0.00102477 Iteration 5 RMS(Cart)= 0.00004763 RMS(Int)= 0.00107716 Iteration 6 RMS(Cart)= 0.00002797 RMS(Int)= 0.00110908 Iteration 7 RMS(Cart)= 0.00001643 RMS(Int)= 0.00112820 Iteration 8 RMS(Cart)= 0.00000965 RMS(Int)= 0.00113954 Iteration 9 RMS(Cart)= 0.00000567 RMS(Int)= 0.00114624 Iteration 10 RMS(Cart)= 0.00000333 RMS(Int)= 0.00115019 Iteration 11 RMS(Cart)= 0.00000196 RMS(Int)= 0.00115251 Iteration 12 RMS(Cart)= 0.00000115 RMS(Int)= 0.00115388 Iteration 13 RMS(Cart)= 0.00000067 RMS(Int)= 0.00115468 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.745291 -0.141977 1.875243 2 6 0 0.001694 -0.006286 1.090796 3 6 0 1.431724 0.006286 1.662427 4 1 0 1.432142 0.141978 2.745637 5 1 0 -0.238593 0.942211 0.605018 6 1 0 -0.137689 -0.792733 0.347424 7 1 0 1.940652 -0.942213 1.476138 8 1 0 2.045122 0.792735 1.219969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091676 0.000000 3 C 2.192411 1.540099 0.000000 4 H 2.362083 2.192411 1.091676 0.000000 5 H 1.745187 1.092412 2.187242 2.830897 0.000000 6 H 1.768302 1.091113 2.197890 3.014877 1.756863 7 H 2.830893 2.187237 1.092411 1.745188 3.009819 8 H 3.014876 2.197890 1.091114 1.768302 2.369781 6 7 8 6 H 0.000000 7 H 2.369776 0.000000 8 H 2.835438 1.756867 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.2306357 19.6957901 19.6749292 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0734586948 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.70D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000079 -0.001098 -0.000198 Rot= 1.000000 0.000092 -0.000000 -0.000229 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8547978071 A.U. after 5 cycles NFock= 5 Conv=0.97D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000165991 -0.002861496 -0.000345723 2 6 -0.000193112 0.004575782 0.000353486 3 6 -0.000103771 -0.004575777 0.000389249 4 1 0.000117986 0.002861445 -0.000364832 5 1 0.000006227 -0.000000305 -0.000192067 6 1 -0.000013689 -0.000052780 0.000170355 7 1 0.000127883 0.000000319 -0.000143420 8 1 -0.000107514 0.000052811 0.000132953 ------------------------------------------------------------------- Cartesian Forces: Max 0.004575782 RMS 0.001568014 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002327341 RMS 0.000687850 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 691 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01125 0.05205 0.05304 0.05398 0.16000 Eigenvalues --- 0.16000 0.16000 0.16007 0.16010 0.16745 Eigenvalues --- 0.28289 0.34635 0.34636 0.34636 0.34636 Eigenvalues --- 0.34637 0.356661000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.16148372D-06 EMin= 1.12515242D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00346077 RMS(Int)= 0.00000960 Iteration 2 RMS(Cart)= 0.00000934 RMS(Int)= 0.00000216 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000216 Iteration 1 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000076 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06297 -0.00001 0.00000 -0.00002 -0.00002 2.06295 R2 2.91037 0.00002 0.00000 0.00030 0.00030 2.91066 R3 2.06436 0.00008 0.00000 -0.00006 -0.00006 2.06430 R4 2.06191 -0.00008 0.00000 -0.00000 -0.00000 2.06190 R5 2.06297 -0.00001 0.00000 -0.00002 -0.00002 2.06295 R6 2.06436 0.00008 0.00000 -0.00006 -0.00006 2.06430 R7 2.06191 -0.00008 0.00000 -0.00000 -0.00000 2.06191 A1 1.94944 -0.00001 0.00000 0.00009 0.00008 1.94952 A2 1.85141 0.00080 0.00000 0.00323 0.00323 1.85464 A3 1.88868 -0.00077 0.00000 -0.00327 -0.00327 1.88541 A4 1.94143 0.00050 0.00000 0.00179 0.00178 1.94321 A5 1.95775 -0.00048 0.00000 -0.00163 -0.00163 1.95612 A6 1.87000 -0.00001 0.00000 -0.00007 -0.00007 1.86993 A7 1.94944 -0.00001 0.00000 0.00009 0.00008 1.94952 A8 1.94142 0.00050 0.00000 0.00179 0.00178 1.94321 A9 1.95775 -0.00048 0.00000 -0.00163 -0.00163 1.95612 A10 1.85142 0.00080 0.00000 0.00323 0.00323 1.85464 A11 1.88868 -0.00077 0.00000 -0.00327 -0.00327 1.88541 A12 1.87001 -0.00001 0.00000 -0.00007 -0.00007 1.86994 D1 -0.26180 -0.00233 0.00000 0.00000 0.00000 -0.26180 D2 1.80324 -0.00100 0.00000 0.00531 0.00531 1.80855 D3 -2.38574 -0.00098 0.00000 0.00535 0.00535 -2.38040 D4 1.80324 -0.00100 0.00000 0.00531 0.00531 1.80855 D5 -2.41490 0.00033 0.00000 0.01062 0.01062 -2.40428 D6 -0.32070 0.00035 0.00000 0.01066 0.01066 -0.31004 D7 -2.38574 -0.00098 0.00000 0.00535 0.00535 -2.38040 D8 -0.32070 0.00035 0.00000 0.01066 0.01066 -0.31004 D9 1.77350 0.00036 0.00000 0.01069 0.01069 1.78419 Item Value Threshold Converged? Maximum Force 0.000124 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.008116 0.001800 NO RMS Displacement 0.003461 0.001200 NO Predicted change in Energy=-3.570334D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.745742 -0.139971 1.875300 2 6 0 0.001515 -0.004972 1.091007 3 6 0 1.431707 0.004973 1.662704 4 1 0 1.432429 0.139972 2.745990 5 1 0 -0.237154 0.941578 0.600723 6 1 0 -0.138961 -0.794640 0.351265 7 1 0 1.942570 -0.941580 1.472034 8 1 0 2.043396 0.794642 1.223628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091665 0.000000 3 C 2.192599 1.540256 0.000000 4 H 2.362392 2.192599 1.091665 0.000000 5 H 1.747271 1.092382 2.188636 2.834122 0.000000 6 H 1.766199 1.091113 2.196873 3.012884 1.756794 7 H 2.834117 2.188632 1.092382 1.747272 3.009428 8 H 3.012884 2.196873 1.091113 1.766199 2.368651 6 7 8 6 H 0.000000 7 H 2.368646 0.000000 8 H 2.837167 1.756798 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.2360123 19.6901250 19.6732974 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0715733187 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.70D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000102 0.001219 0.000257 Rot= 1.000000 -0.000102 -0.000000 0.000255 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8548013874 A.U. after 5 cycles NFock= 5 Conv=0.68D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000138702 -0.002493250 -0.000297055 2 6 -0.000146781 0.003801718 0.000293790 3 6 -0.000096200 -0.003801706 0.000314060 4 1 0.000104197 0.002493202 -0.000310763 5 1 0.000000976 0.000000680 -0.000000199 6 1 0.000000487 -0.000000974 0.000000674 7 1 -0.000000559 -0.000000666 -0.000000774 8 1 -0.000000821 0.000000996 0.000000267 ------------------------------------------------------------------- Cartesian Forces: Max 0.003801718 RMS 0.001319233 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001989257 RMS 0.000585226 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 691 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.58D-06 DEPred=-3.57D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.49D-02 DXNew= 5.0454D-01 7.4819D-02 Trust test= 1.00D+00 RLast= 2.49D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01121 0.05223 0.05303 0.05379 0.16000 Eigenvalues --- 0.16000 0.16000 0.16007 0.16011 0.16745 Eigenvalues --- 0.28289 0.34635 0.34636 0.34636 0.34636 Eigenvalues --- 0.34636 0.356671000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.12137467D-02 Quartic linear search produced a step of 0.00267. Iteration 1 RMS(Cart)= 0.00001723 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06295 -0.00000 -0.00000 0.00000 -0.00000 2.06295 R2 2.91066 -0.00000 0.00000 -0.00000 -0.00000 2.91066 R3 2.06430 0.00000 -0.00000 0.00000 0.00000 2.06430 R4 2.06190 0.00000 -0.00000 0.00000 0.00000 2.06191 R5 2.06295 -0.00000 -0.00000 0.00000 -0.00000 2.06295 R6 2.06430 0.00000 -0.00000 0.00000 0.00000 2.06430 R7 2.06191 0.00000 -0.00000 0.00000 0.00000 2.06191 A1 1.94952 -0.00001 0.00000 -0.00003 -0.00003 1.94949 A2 1.85464 0.00068 0.00001 0.00001 0.00002 1.85466 A3 1.88541 -0.00065 -0.00001 0.00001 -0.00000 1.88541 A4 1.94321 0.00036 0.00000 -0.00000 0.00000 1.94321 A5 1.95612 -0.00036 -0.00000 -0.00000 -0.00000 1.95612 A6 1.86993 0.00000 -0.00000 0.00001 0.00001 1.86994 A7 1.94952 -0.00001 0.00000 -0.00003 -0.00003 1.94949 A8 1.94321 0.00036 0.00000 -0.00000 0.00000 1.94321 A9 1.95612 -0.00036 -0.00000 -0.00000 -0.00000 1.95612 A10 1.85464 0.00068 0.00001 0.00001 0.00002 1.85466 A11 1.88541 -0.00065 -0.00001 0.00001 -0.00000 1.88541 A12 1.86994 0.00000 -0.00000 0.00001 0.00001 1.86995 D1 -0.26180 -0.00199 0.00000 0.00000 0.00000 -0.26180 D2 1.80855 -0.00090 0.00001 -0.00001 0.00001 1.80856 D3 -2.38040 -0.00089 0.00001 0.00001 0.00002 -2.38037 D4 1.80855 -0.00090 0.00001 -0.00001 0.00001 1.80856 D5 -2.40428 0.00018 0.00003 -0.00002 0.00001 -2.40427 D6 -0.31004 0.00019 0.00003 0.00000 0.00003 -0.31001 D7 -2.38040 -0.00089 0.00001 0.00001 0.00002 -2.38037 D8 -0.31004 0.00019 0.00003 0.00000 0.00003 -0.31001 D9 1.78419 0.00020 0.00003 0.00002 0.00005 1.78424 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000050 0.001800 YES RMS Displacement 0.000017 0.001200 YES Predicted change in Energy=-5.916194D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0917 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5403 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0924 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0911 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0917 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0924 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0911 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.6992 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.2631 -DE/DX = 0.0007 ! ! A3 A(1,2,6) 108.0263 -DE/DX = -0.0006 ! ! A4 A(3,2,5) 111.3378 -DE/DX = 0.0004 ! ! A5 A(3,2,6) 112.0775 -DE/DX = -0.0004 ! ! A6 A(5,2,6) 107.1392 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.6992 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.3375 -DE/DX = 0.0004 ! ! A9 A(2,3,8) 112.0775 -DE/DX = -0.0004 ! ! A10 A(4,3,7) 106.2632 -DE/DX = 0.0007 ! ! A11 A(4,3,8) 108.0263 -DE/DX = -0.0006 ! ! A12 A(7,3,8) 107.1395 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -15.0002 -DE/DX = -0.002 ! ! D2 D(1,2,3,7) 103.6224 -DE/DX = -0.0009 ! ! D3 D(1,2,3,8) -136.3867 -DE/DX = -0.0009 ! ! D4 D(5,2,3,4) 103.6225 -DE/DX = -0.0009 ! ! D5 D(5,2,3,7) -137.755 -DE/DX = 0.0002 ! ! D6 D(5,2,3,8) -17.764 -DE/DX = 0.0002 ! ! D7 D(6,2,3,4) -136.3868 -DE/DX = -0.0009 ! ! D8 D(6,2,3,7) -17.7642 -DE/DX = 0.0002 ! ! D9 D(6,2,3,8) 102.2268 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00068135 RMS(Int)= 0.00126436 Iteration 2 RMS(Cart)= 0.00000156 RMS(Int)= 0.00126436 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126436 Iteration 1 RMS(Cart)= 0.00040004 RMS(Int)= 0.00074243 Iteration 2 RMS(Cart)= 0.00023495 RMS(Int)= 0.00082752 Iteration 3 RMS(Cart)= 0.00013799 RMS(Int)= 0.00094224 Iteration 4 RMS(Cart)= 0.00008105 RMS(Int)= 0.00102471 Iteration 5 RMS(Cart)= 0.00004760 RMS(Int)= 0.00107709 Iteration 6 RMS(Cart)= 0.00002796 RMS(Int)= 0.00110901 Iteration 7 RMS(Cart)= 0.00001642 RMS(Int)= 0.00112811 Iteration 8 RMS(Cart)= 0.00000964 RMS(Int)= 0.00113945 Iteration 9 RMS(Cart)= 0.00000566 RMS(Int)= 0.00114615 Iteration 10 RMS(Cart)= 0.00000333 RMS(Int)= 0.00115010 Iteration 11 RMS(Cart)= 0.00000195 RMS(Int)= 0.00115242 Iteration 12 RMS(Cart)= 0.00000115 RMS(Int)= 0.00115379 Iteration 13 RMS(Cart)= 0.00000067 RMS(Int)= 0.00115459 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.745713 -0.137387 1.875711 2 6 0 0.001596 -0.006157 1.090829 3 6 0 1.431771 0.006158 1.662518 4 1 0 1.432125 0.137388 2.746267 5 1 0 -0.237006 0.940506 0.600730 6 1 0 -0.139239 -0.795698 0.351018 7 1 0 1.942459 -0.940507 1.471937 8 1 0 2.043768 0.795700 1.223641 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091665 0.000000 3 C 2.192600 1.540254 0.000000 4 H 2.361430 2.192600 1.091666 0.000000 5 H 1.745340 1.092382 2.187514 2.834489 0.000000 6 H 1.768013 1.091114 2.197972 3.012815 1.756792 7 H 2.834485 2.187510 1.092382 1.745342 3.007869 8 H 3.012815 2.197972 1.091114 1.768014 2.368738 6 7 8 6 H 0.000000 7 H 2.368733 0.000000 8 H 2.838933 1.756796 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.2373159 19.6916602 19.6718436 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0716880404 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.69D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000077 -0.001099 -0.000191 Rot= 1.000000 0.000092 -0.000000 -0.000230 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8547562635 A.U. after 5 cycles NFock= 5 Conv=0.96D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000157510 -0.002803974 -0.000327412 2 6 -0.000183855 0.004488566 0.000335028 3 6 -0.000097758 -0.004488559 0.000369505 4 1 0.000111492 0.002803932 -0.000345716 5 1 0.000006463 -0.000001243 -0.000191975 6 1 -0.000013682 -0.000052112 0.000170791 7 1 0.000127645 0.000001254 -0.000143492 8 1 -0.000107816 0.000052135 0.000133272 ------------------------------------------------------------------- Cartesian Forces: Max 0.004488566 RMS 0.001537215 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002280178 RMS 0.000674023 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 692 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01121 0.05206 0.05303 0.05395 0.16000 Eigenvalues --- 0.16000 0.16000 0.16008 0.16010 0.16745 Eigenvalues --- 0.28289 0.34635 0.34636 0.34636 0.34636 Eigenvalues --- 0.34636 0.356671000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.19215127D-06 EMin= 1.12138575D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00347364 RMS(Int)= 0.00000968 Iteration 2 RMS(Cart)= 0.00000941 RMS(Int)= 0.00000217 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000217 Iteration 1 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000076 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06295 -0.00001 0.00000 -0.00002 -0.00002 2.06293 R2 2.91066 0.00002 0.00000 0.00029 0.00029 2.91095 R3 2.06430 0.00008 0.00000 -0.00006 -0.00006 2.06425 R4 2.06191 -0.00008 0.00000 0.00000 0.00000 2.06191 R5 2.06295 -0.00001 0.00000 -0.00002 -0.00002 2.06293 R6 2.06430 0.00008 0.00000 -0.00006 -0.00006 2.06425 R7 2.06191 -0.00008 0.00000 0.00000 0.00000 2.06191 A1 1.94952 -0.00001 0.00000 0.00008 0.00008 1.94960 A2 1.85170 0.00079 0.00000 0.00325 0.00324 1.85494 A3 1.88825 -0.00075 0.00000 -0.00328 -0.00328 1.88496 A4 1.94165 0.00049 0.00000 0.00179 0.00179 1.94344 A5 1.95767 -0.00047 0.00000 -0.00164 -0.00164 1.95604 A6 1.86993 -0.00001 0.00000 -0.00007 -0.00007 1.86986 A7 1.94952 -0.00001 0.00000 0.00008 0.00008 1.94960 A8 1.94164 0.00049 0.00000 0.00179 0.00179 1.94343 A9 1.95767 -0.00047 0.00000 -0.00164 -0.00164 1.95604 A10 1.85170 0.00079 0.00000 0.00325 0.00324 1.85494 A11 1.88824 -0.00075 0.00000 -0.00328 -0.00328 1.88496 A12 1.86993 -0.00001 0.00000 -0.00007 -0.00007 1.86987 D1 -0.25308 -0.00228 0.00000 0.00000 0.00000 -0.25308 D2 1.81252 -0.00097 0.00000 0.00533 0.00533 1.81786 D3 -2.37645 -0.00096 0.00000 0.00537 0.00537 -2.37108 D4 1.81252 -0.00097 0.00000 0.00533 0.00533 1.81786 D5 -2.40506 0.00033 0.00000 0.01066 0.01067 -2.39439 D6 -0.31085 0.00034 0.00000 0.01070 0.01070 -0.30015 D7 -2.37645 -0.00096 0.00000 0.00537 0.00537 -2.37109 D8 -0.31085 0.00034 0.00000 0.01070 0.01070 -0.30015 D9 1.78336 0.00035 0.00000 0.01074 0.01073 1.79409 Item Value Threshold Converged? Maximum Force 0.000124 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.008137 0.001800 NO RMS Displacement 0.003474 0.001200 NO Predicted change in Energy=-3.585935D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.746152 -0.135372 1.875766 2 6 0 0.001422 -0.004838 1.091034 3 6 0 1.431756 0.004839 1.662788 4 1 0 1.432405 0.135373 2.746610 5 1 0 -0.235560 0.939848 0.596424 6 1 0 -0.140524 -0.797594 0.354882 7 1 0 1.944380 -0.939850 1.467821 8 1 0 2.042035 0.797596 1.227326 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091655 0.000000 3 C 2.192785 1.540407 0.000000 4 H 2.361733 2.192785 1.091655 0.000000 5 H 1.747433 1.092352 2.188909 2.837709 0.000000 6 H 1.765903 1.091114 2.196948 3.010797 1.756724 7 H 2.837704 2.188904 1.092352 1.747434 3.007447 8 H 3.010796 2.196948 1.091115 1.765903 2.367639 6 7 8 6 H 0.000000 7 H 2.367634 0.000000 8 H 2.840661 1.756728 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.2425762 19.6861240 19.6702313 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0698406361 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.69D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000099 0.001224 0.000250 Rot= 1.000000 -0.000102 -0.000000 0.000256 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8547598592 A.U. after 5 cycles NFock= 5 Conv=0.67D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000130990 -0.002433634 -0.000280080 2 6 -0.000138606 0.003710964 0.000277024 3 6 -0.000090569 -0.003710953 0.000296287 4 1 0.000098068 0.002433596 -0.000293143 5 1 0.000000975 0.000000681 -0.000000225 6 1 0.000000481 -0.000000960 0.000000649 7 1 -0.000000544 -0.000000670 -0.000000771 8 1 -0.000000795 0.000000976 0.000000259 ------------------------------------------------------------------- Cartesian Forces: Max 0.003710964 RMS 0.001287285 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001940621 RMS 0.000570903 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 692 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.60D-06 DEPred=-3.59D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.50D-02 DXNew= 5.0454D-01 7.5110D-02 Trust test= 1.00D+00 RLast= 2.50D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01118 0.05224 0.05302 0.05376 0.16000 Eigenvalues --- 0.16000 0.16000 0.16007 0.16010 0.16745 Eigenvalues --- 0.28290 0.34635 0.34636 0.34636 0.34636 Eigenvalues --- 0.34636 0.356671000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.11768891D-02 Quartic linear search produced a step of 0.00266. Iteration 1 RMS(Cart)= 0.00001703 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06293 0.00000 -0.00000 0.00000 -0.00000 2.06293 R2 2.91095 -0.00000 0.00000 -0.00000 -0.00000 2.91094 R3 2.06425 0.00000 -0.00000 0.00000 0.00000 2.06425 R4 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R5 2.06293 0.00000 -0.00000 0.00000 0.00000 2.06293 R6 2.06425 0.00000 -0.00000 0.00000 0.00000 2.06425 R7 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 A1 1.94960 -0.00001 0.00000 -0.00003 -0.00003 1.94958 A2 1.85494 0.00066 0.00001 0.00001 0.00002 1.85495 A3 1.88496 -0.00063 -0.00001 0.00001 -0.00000 1.88496 A4 1.94344 0.00035 0.00000 -0.00000 0.00000 1.94344 A5 1.95604 -0.00035 -0.00000 -0.00000 -0.00000 1.95603 A6 1.86986 0.00000 -0.00000 0.00001 0.00001 1.86987 A7 1.94960 -0.00001 0.00000 -0.00003 -0.00003 1.94958 A8 1.94343 0.00035 0.00000 -0.00000 0.00000 1.94343 A9 1.95604 -0.00035 -0.00000 -0.00000 -0.00000 1.95603 A10 1.85494 0.00066 0.00001 0.00001 0.00002 1.85496 A11 1.88496 -0.00063 -0.00001 0.00001 -0.00000 1.88496 A12 1.86987 0.00000 -0.00000 0.00001 0.00001 1.86988 D1 -0.25308 -0.00194 0.00000 0.00000 0.00000 -0.25307 D2 1.81786 -0.00088 0.00001 -0.00001 0.00001 1.81786 D3 -2.37108 -0.00087 0.00001 0.00001 0.00002 -2.37106 D4 1.81786 -0.00088 0.00001 -0.00001 0.00001 1.81787 D5 -2.39439 0.00018 0.00003 -0.00002 0.00001 -2.39438 D6 -0.30015 0.00019 0.00003 0.00000 0.00003 -0.30012 D7 -2.37109 -0.00087 0.00001 0.00001 0.00002 -2.37106 D8 -0.30015 0.00019 0.00003 0.00000 0.00003 -0.30012 D9 1.79409 0.00020 0.00003 0.00002 0.00005 1.79414 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000049 0.001800 YES RMS Displacement 0.000017 0.001200 YES Predicted change in Energy=-5.765048D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0917 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5404 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0924 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0911 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0917 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0924 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0911 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.7039 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.2801 -DE/DX = 0.0007 ! ! A3 A(1,2,6) 108.0005 -DE/DX = -0.0006 ! ! A4 A(3,2,5) 111.3507 -DE/DX = 0.0003 ! ! A5 A(3,2,6) 112.0726 -DE/DX = -0.0003 ! ! A6 A(5,2,6) 107.1351 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.7039 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.3504 -DE/DX = 0.0003 ! ! A9 A(2,3,8) 112.0726 -DE/DX = -0.0003 ! ! A10 A(4,3,7) 106.2802 -DE/DX = 0.0007 ! ! A11 A(4,3,8) 108.0004 -DE/DX = -0.0006 ! ! A12 A(7,3,8) 107.1354 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -14.5002 -DE/DX = -0.0019 ! ! D2 D(1,2,3,7) 104.1555 -DE/DX = -0.0009 ! ! D3 D(1,2,3,8) -135.8532 -DE/DX = -0.0009 ! ! D4 D(5,2,3,4) 104.1556 -DE/DX = -0.0009 ! ! D5 D(5,2,3,7) -137.1887 -DE/DX = 0.0002 ! ! D6 D(5,2,3,8) -17.1973 -DE/DX = 0.0002 ! ! D7 D(6,2,3,4) -135.8532 -DE/DX = -0.0009 ! ! D8 D(6,2,3,7) -17.1975 -DE/DX = 0.0002 ! ! D9 D(6,2,3,8) 102.7938 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00068111 RMS(Int)= 0.00126434 Iteration 2 RMS(Cart)= 0.00000157 RMS(Int)= 0.00126434 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126434 Iteration 1 RMS(Cart)= 0.00039989 RMS(Int)= 0.00074239 Iteration 2 RMS(Cart)= 0.00023485 RMS(Int)= 0.00082748 Iteration 3 RMS(Cart)= 0.00013793 RMS(Int)= 0.00094219 Iteration 4 RMS(Cart)= 0.00008101 RMS(Int)= 0.00102465 Iteration 5 RMS(Cart)= 0.00004758 RMS(Int)= 0.00107702 Iteration 6 RMS(Cart)= 0.00002794 RMS(Int)= 0.00110893 Iteration 7 RMS(Cart)= 0.00001641 RMS(Int)= 0.00112803 Iteration 8 RMS(Cart)= 0.00000964 RMS(Int)= 0.00113937 Iteration 9 RMS(Cart)= 0.00000566 RMS(Int)= 0.00114607 Iteration 10 RMS(Cart)= 0.00000332 RMS(Int)= 0.00115002 Iteration 11 RMS(Cart)= 0.00000195 RMS(Int)= 0.00115234 Iteration 12 RMS(Cart)= 0.00000115 RMS(Int)= 0.00115370 Iteration 13 RMS(Cart)= 0.00000067 RMS(Int)= 0.00115451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.746125 -0.132787 1.876163 2 6 0 0.001501 -0.006024 1.090862 3 6 0 1.431818 0.006024 1.662608 4 1 0 1.432111 0.132789 2.746879 5 1 0 -0.235412 0.938776 0.596433 6 1 0 -0.140799 -0.798653 0.354640 7 1 0 1.944265 -0.938778 1.467726 8 1 0 2.042401 0.798655 1.227340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091655 0.000000 3 C 2.192786 1.540405 0.000000 4 H 2.360802 2.192785 1.091656 0.000000 5 H 1.745504 1.092352 2.187787 2.838074 0.000000 6 H 1.767718 1.091115 2.198047 3.010720 1.756722 7 H 2.838070 2.187782 1.092352 1.745505 3.005887 8 H 3.010719 2.198046 1.091115 1.767718 2.367723 6 7 8 6 H 0.000000 7 H 2.367718 0.000000 8 H 2.842421 1.756726 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.2438442 19.6876115 19.6688300 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0699542862 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.69D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000074 -0.001100 -0.000185 Rot= 1.000000 0.000092 -0.000000 -0.000230 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8547157678 A.U. after 5 cycles NFock= 5 Conv=0.94D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000149112 -0.002744254 -0.000309338 2 6 -0.000174656 0.004397982 0.000316807 3 6 -0.000091865 -0.004397972 0.000349971 4 1 0.000105102 0.002744220 -0.000326829 5 1 0.000006698 -0.000002183 -0.000191872 6 1 -0.000013672 -0.000051437 0.000171229 7 1 0.000127401 0.000002190 -0.000143557 8 1 -0.000108120 0.000051454 0.000133590 ------------------------------------------------------------------- Cartesian Forces: Max 0.004397982 RMS 0.001505292 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002231356 RMS 0.000659715 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 693 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01118 0.05207 0.05302 0.05393 0.16000 Eigenvalues --- 0.16000 0.16000 0.16008 0.16010 0.16745 Eigenvalues --- 0.28290 0.34635 0.34636 0.34636 0.34636 Eigenvalues --- 0.34636 0.356671000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.22232473D-06 EMin= 1.11769867D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00348632 RMS(Int)= 0.00000975 Iteration 2 RMS(Cart)= 0.00000947 RMS(Int)= 0.00000219 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000219 Iteration 1 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000076 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06293 -0.00001 0.00000 -0.00002 -0.00002 2.06291 R2 2.91094 0.00002 0.00000 0.00028 0.00028 2.91123 R3 2.06425 0.00008 0.00000 -0.00006 -0.00006 2.06419 R4 2.06191 -0.00008 0.00000 0.00000 0.00000 2.06191 R5 2.06293 -0.00001 0.00000 -0.00002 -0.00002 2.06291 R6 2.06425 0.00008 0.00000 -0.00006 -0.00006 2.06419 R7 2.06191 -0.00008 0.00000 0.00000 0.00000 2.06191 A1 1.94960 -0.00001 0.00000 0.00008 0.00008 1.94968 A2 1.85199 0.00077 0.00000 0.00326 0.00325 1.85525 A3 1.88780 -0.00074 0.00000 -0.00329 -0.00329 1.88450 A4 1.94187 0.00048 0.00000 0.00179 0.00179 1.94366 A5 1.95759 -0.00046 0.00000 -0.00164 -0.00164 1.95594 A6 1.86986 -0.00001 0.00000 -0.00007 -0.00007 1.86979 A7 1.94960 -0.00001 0.00000 0.00008 0.00008 1.94968 A8 1.94187 0.00048 0.00000 0.00179 0.00179 1.94366 A9 1.95759 -0.00046 0.00000 -0.00164 -0.00164 1.95594 A10 1.85200 0.00077 0.00000 0.00326 0.00325 1.85525 A11 1.88780 -0.00074 0.00000 -0.00329 -0.00329 1.88450 A12 1.86986 -0.00001 0.00000 -0.00007 -0.00007 1.86980 D1 -0.24435 -0.00223 0.00000 0.00000 0.00000 -0.24435 D2 1.82183 -0.00095 0.00000 0.00535 0.00535 1.82718 D3 -2.36714 -0.00094 0.00000 0.00539 0.00539 -2.36175 D4 1.82183 -0.00095 0.00000 0.00535 0.00535 1.82718 D5 -2.39518 0.00033 0.00000 0.01070 0.01071 -2.38447 D6 -0.30096 0.00034 0.00000 0.01074 0.01074 -0.29022 D7 -2.36714 -0.00094 0.00000 0.00539 0.00539 -2.36175 D8 -0.30096 0.00034 0.00000 0.01074 0.01074 -0.29022 D9 1.79325 0.00035 0.00000 0.01078 0.01077 1.80403 Item Value Threshold Converged? Maximum Force 0.000124 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.008158 0.001800 NO RMS Displacement 0.003486 0.001200 NO Predicted change in Energy=-3.601298D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.746551 -0.130764 1.876217 2 6 0 0.001330 -0.004699 1.091061 3 6 0 1.431804 0.004700 1.662870 4 1 0 1.432383 0.130765 2.747212 5 1 0 -0.233961 0.938094 0.592116 6 1 0 -0.142096 -0.800537 0.358527 7 1 0 1.946190 -0.938096 1.463598 8 1 0 2.040661 0.800539 1.231050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091645 0.000000 3 C 2.192966 1.540555 0.000000 4 H 2.361098 2.192966 1.091645 0.000000 5 H 1.747604 1.092322 2.189181 2.841288 0.000000 6 H 1.765600 1.091116 2.197015 3.008674 1.756656 7 H 2.841284 2.189176 1.092321 1.747606 3.005433 8 H 3.008674 2.197015 1.091116 1.765600 2.366657 6 7 8 6 H 0.000000 7 H 2.366652 0.000000 8 H 2.844146 1.756660 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.2489831 19.6822086 19.6672399 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0681467110 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.69D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000097 0.001229 0.000242 Rot= 1.000000 -0.000103 -0.000000 0.000257 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8547193787 A.U. after 5 cycles NFock= 5 Conv=0.67D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000123372 -0.002371854 -0.000263365 2 6 -0.000130521 0.003616900 0.000260521 3 6 -0.000085054 -0.003616892 0.000278765 4 1 0.000092051 0.002371825 -0.000275776 5 1 0.000000972 0.000000681 -0.000000251 6 1 0.000000476 -0.000000944 0.000000623 7 1 -0.000000528 -0.000000673 -0.000000768 8 1 -0.000000768 0.000000955 0.000000251 ------------------------------------------------------------------- Cartesian Forces: Max 0.003616900 RMS 0.001254228 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001890350 RMS 0.000556101 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 693 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.61D-06 DEPred=-3.60D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.51D-02 DXNew= 5.0454D-01 7.5397D-02 Trust test= 1.00D+00 RLast= 2.51D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01114 0.05226 0.05302 0.05374 0.16000 Eigenvalues --- 0.16000 0.16000 0.16007 0.16010 0.16745 Eigenvalues --- 0.28291 0.34636 0.34636 0.34636 0.34636 Eigenvalues --- 0.34636 0.356681000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.11408640D-02 Quartic linear search produced a step of 0.00265. Iteration 1 RMS(Cart)= 0.00001681 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06291 0.00000 -0.00000 0.00000 0.00000 2.06291 R2 2.91123 -0.00000 0.00000 -0.00001 -0.00000 2.91122 R3 2.06419 0.00000 -0.00000 0.00000 0.00000 2.06419 R4 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 R5 2.06291 0.00000 -0.00000 0.00000 0.00000 2.06291 R6 2.06419 0.00000 -0.00000 0.00000 0.00000 2.06419 R7 2.06191 0.00000 0.00000 0.00000 0.00000 2.06191 A1 1.94968 -0.00001 0.00000 -0.00002 -0.00002 1.94966 A2 1.85525 0.00064 0.00001 0.00001 0.00002 1.85526 A3 1.88450 -0.00061 -0.00001 0.00001 -0.00000 1.88450 A4 1.94366 0.00034 0.00000 -0.00000 0.00000 1.94367 A5 1.95594 -0.00034 -0.00000 -0.00000 -0.00000 1.95594 A6 1.86979 0.00000 -0.00000 0.00001 0.00001 1.86980 A7 1.94968 -0.00001 0.00000 -0.00002 -0.00002 1.94966 A8 1.94366 0.00034 0.00000 -0.00000 0.00000 1.94366 A9 1.95594 -0.00034 -0.00000 -0.00000 -0.00000 1.95594 A10 1.85525 0.00064 0.00001 0.00001 0.00002 1.85527 A11 1.88450 -0.00061 -0.00001 0.00001 -0.00000 1.88450 A12 1.86980 0.00000 -0.00000 0.00001 0.00001 1.86981 D1 -0.24435 -0.00189 0.00000 0.00000 0.00000 -0.24435 D2 1.82718 -0.00086 0.00001 -0.00001 0.00001 1.82719 D3 -2.36175 -0.00085 0.00001 0.00001 0.00002 -2.36173 D4 1.82718 -0.00086 0.00001 -0.00001 0.00001 1.82719 D5 -2.38447 0.00017 0.00003 -0.00001 0.00001 -2.38446 D6 -0.29022 0.00018 0.00003 0.00000 0.00003 -0.29019 D7 -2.36175 -0.00085 0.00001 0.00001 0.00002 -2.36173 D8 -0.29022 0.00018 0.00003 0.00000 0.00003 -0.29019 D9 1.80403 0.00019 0.00003 0.00002 0.00005 1.80407 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000048 0.001800 YES RMS Displacement 0.000017 0.001200 YES Predicted change in Energy=-5.609427D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0916 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5406 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0923 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0911 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0916 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0923 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0911 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.7085 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.2979 -DE/DX = 0.0006 ! ! A3 A(1,2,6) 107.974 -DE/DX = -0.0006 ! ! A4 A(3,2,5) 111.3638 -DE/DX = 0.0003 ! ! A5 A(3,2,6) 112.0673 -DE/DX = -0.0003 ! ! A6 A(5,2,6) 107.1311 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.7085 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.3635 -DE/DX = 0.0003 ! ! A9 A(2,3,8) 112.0673 -DE/DX = -0.0003 ! ! A10 A(4,3,7) 106.298 -DE/DX = 0.0006 ! ! A11 A(4,3,8) 107.974 -DE/DX = -0.0006 ! ! A12 A(7,3,8) 107.1314 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -14.0002 -DE/DX = -0.0019 ! ! D2 D(1,2,3,7) 104.6899 -DE/DX = -0.0009 ! ! D3 D(1,2,3,8) -135.3185 -DE/DX = -0.0008 ! ! D4 D(5,2,3,4) 104.69 -DE/DX = -0.0009 ! ! D5 D(5,2,3,7) -136.62 -DE/DX = 0.0002 ! ! D6 D(5,2,3,8) -16.6283 -DE/DX = 0.0002 ! ! D7 D(6,2,3,4) -135.3186 -DE/DX = -0.0008 ! ! D8 D(6,2,3,7) -16.6285 -DE/DX = 0.0002 ! ! D9 D(6,2,3,8) 103.3631 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00068088 RMS(Int)= 0.00126432 Iteration 2 RMS(Cart)= 0.00000157 RMS(Int)= 0.00126432 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126432 Iteration 1 RMS(Cart)= 0.00039974 RMS(Int)= 0.00074236 Iteration 2 RMS(Cart)= 0.00023476 RMS(Int)= 0.00082744 Iteration 3 RMS(Cart)= 0.00013787 RMS(Int)= 0.00094214 Iteration 4 RMS(Cart)= 0.00008097 RMS(Int)= 0.00102459 Iteration 5 RMS(Cart)= 0.00004755 RMS(Int)= 0.00107695 Iteration 6 RMS(Cart)= 0.00002793 RMS(Int)= 0.00110886 Iteration 7 RMS(Cart)= 0.00001640 RMS(Int)= 0.00112796 Iteration 8 RMS(Cart)= 0.00000963 RMS(Int)= 0.00113929 Iteration 9 RMS(Cart)= 0.00000566 RMS(Int)= 0.00114599 Iteration 10 RMS(Cart)= 0.00000332 RMS(Int)= 0.00114993 Iteration 11 RMS(Cart)= 0.00000195 RMS(Int)= 0.00115225 Iteration 12 RMS(Cart)= 0.00000115 RMS(Int)= 0.00115362 Iteration 13 RMS(Cart)= 0.00000067 RMS(Int)= 0.00115442 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.746524 -0.128178 1.876600 2 6 0 0.001407 -0.005885 1.090894 3 6 0 1.431864 0.005886 1.662697 4 1 0 1.432100 0.128180 2.747471 5 1 0 -0.233812 0.937022 0.592130 6 1 0 -0.142367 -0.801596 0.358290 7 1 0 1.946073 -0.937024 1.463505 8 1 0 2.041021 0.801598 1.231065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091646 0.000000 3 C 2.192967 1.540553 0.000000 4 H 2.360199 2.192966 1.091646 0.000000 5 H 1.745677 1.092322 2.188059 2.841651 0.000000 6 H 1.767417 1.091117 2.198114 3.008590 1.756655 7 H 2.841647 2.188055 1.092322 1.745678 3.003871 8 H 3.008590 2.198114 1.091117 1.767417 2.366737 6 7 8 6 H 0.000000 7 H 2.366732 0.000000 8 H 2.845901 1.756658 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.2502148 19.6836482 19.6658911 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0682592130 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.69D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000072 -0.001100 -0.000179 Rot= 1.000000 0.000092 0.000000 -0.000230 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8546763541 A.U. after 5 cycles NFock= 5 Conv=0.93D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000140812 -0.002682373 -0.000291530 2 6 -0.000165531 0.004304085 0.000298852 3 6 -0.000086102 -0.004304074 0.000330680 4 1 0.000098826 0.002682345 -0.000308201 5 1 0.000006930 -0.000003124 -0.000191758 6 1 -0.000013658 -0.000050755 0.000171667 7 1 0.000127152 0.000003128 -0.000143615 8 1 -0.000108428 0.000050767 0.000133906 ------------------------------------------------------------------- Cartesian Forces: Max 0.004304085 RMS 0.001472264 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002180906 RMS 0.000644934 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 694 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01114 0.05208 0.05301 0.05390 0.16000 Eigenvalues --- 0.16000 0.16000 0.16008 0.16010 0.16745 Eigenvalues --- 0.28291 0.34636 0.34636 0.34636 0.34636 Eigenvalues --- 0.34636 0.356681000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.25196330D-06 EMin= 1.11409490D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00349878 RMS(Int)= 0.00000982 Iteration 2 RMS(Cart)= 0.00000954 RMS(Int)= 0.00000221 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000221 Iteration 1 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000076 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06291 -0.00001 0.00000 -0.00002 -0.00002 2.06289 R2 2.91122 0.00002 0.00000 0.00028 0.00028 2.91150 R3 2.06419 0.00008 0.00000 -0.00006 -0.00006 2.06413 R4 2.06191 -0.00008 0.00000 0.00000 0.00000 2.06192 R5 2.06291 -0.00001 0.00000 -0.00002 -0.00002 2.06289 R6 2.06419 0.00008 0.00000 -0.00006 -0.00006 2.06413 R7 2.06191 -0.00008 0.00000 0.00000 0.00000 2.06192 A1 1.94968 -0.00001 0.00000 0.00008 0.00008 1.94976 A2 1.85231 0.00075 0.00000 0.00327 0.00327 1.85557 A3 1.88734 -0.00072 0.00000 -0.00330 -0.00330 1.88403 A4 1.94210 0.00047 0.00000 0.00180 0.00180 1.94390 A5 1.95750 -0.00045 0.00000 -0.00165 -0.00165 1.95584 A6 1.86979 -0.00001 0.00000 -0.00007 -0.00006 1.86972 A7 1.94968 -0.00001 0.00000 0.00008 0.00007 1.94976 A8 1.94210 0.00047 0.00000 0.00180 0.00180 1.94389 A9 1.95750 -0.00045 0.00000 -0.00165 -0.00165 1.95584 A10 1.85231 0.00075 0.00000 0.00327 0.00327 1.85558 A11 1.88733 -0.00072 0.00000 -0.00330 -0.00330 1.88403 A12 1.86979 -0.00001 0.00000 -0.00007 -0.00006 1.86973 D1 -0.23562 -0.00218 0.00000 0.00000 0.00000 -0.23562 D2 1.83115 -0.00093 0.00000 0.00537 0.00537 1.83653 D3 -2.35781 -0.00092 0.00000 0.00541 0.00541 -2.35240 D4 1.83116 -0.00093 0.00000 0.00537 0.00537 1.83653 D5 -2.38525 0.00032 0.00000 0.01074 0.01075 -2.37450 D6 -0.29103 0.00033 0.00000 0.01078 0.01078 -0.28025 D7 -2.35781 -0.00092 0.00000 0.00541 0.00541 -2.35240 D8 -0.29103 0.00033 0.00000 0.01078 0.01078 -0.28025 D9 1.80319 0.00034 0.00000 0.01082 0.01081 1.81400 Item Value Threshold Converged? Maximum Force 0.000124 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.008178 0.001800 NO RMS Displacement 0.003499 0.001200 NO Predicted change in Energy=-3.616401D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.746939 -0.126147 1.876652 2 6 0 0.001241 -0.004555 1.091088 3 6 0 1.431851 0.004556 1.662951 4 1 0 1.432365 0.126148 2.747793 5 1 0 -0.232355 0.936316 0.587802 6 1 0 -0.143676 -0.803468 0.362200 7 1 0 1.948000 -0.936318 1.459366 8 1 0 2.039274 0.803470 1.234800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091635 0.000000 3 C 2.193142 1.540699 0.000000 4 H 2.360488 2.193142 1.091636 0.000000 5 H 1.747786 1.092291 2.189452 2.844859 0.000000 6 H 1.765292 1.091119 2.197075 3.006517 1.756590 7 H 2.844855 2.189448 1.092291 1.747787 3.003386 8 H 3.006517 2.197075 1.091119 1.765292 2.365703 6 7 8 6 H 0.000000 7 H 2.365699 0.000000 8 H 2.847622 1.756594 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.2552270 19.6783832 19.6643258 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0664933115 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.69D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000094 0.001234 0.000235 Rot= 1.000000 -0.000103 -0.000000 0.000258 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8546799799 A.U. after 5 cycles NFock= 5 Conv=0.67D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000115862 -0.002307950 -0.000246938 2 6 -0.000122540 0.003519587 0.000244309 3 6 -0.000079664 -0.003519581 0.000261525 4 1 0.000086156 0.002307930 -0.000258692 5 1 0.000000968 0.000000681 -0.000000276 6 1 0.000000469 -0.000000927 0.000000596 7 1 -0.000000511 -0.000000675 -0.000000766 8 1 -0.000000740 0.000000934 0.000000242 ------------------------------------------------------------------- Cartesian Forces: Max 0.003519587 RMS 0.001220081 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001838475 RMS 0.000540828 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 694 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.63D-06 DEPred=-3.62D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.52D-02 DXNew= 5.0454D-01 7.5679D-02 Trust test= 1.00D+00 RLast= 2.52D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01111 0.05227 0.05301 0.05371 0.16000 Eigenvalues --- 0.16000 0.16000 0.16007 0.16010 0.16745 Eigenvalues --- 0.28292 0.34636 0.34636 0.34636 0.34636 Eigenvalues --- 0.34636 0.356691000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.11057092D-02 Quartic linear search produced a step of 0.00263. Iteration 1 RMS(Cart)= 0.00001657 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06289 0.00000 -0.00000 0.00000 0.00000 2.06289 R2 2.91150 -0.00000 0.00000 -0.00001 -0.00000 2.91150 R3 2.06413 0.00000 -0.00000 0.00000 0.00000 2.06413 R4 2.06192 0.00000 0.00000 0.00000 0.00000 2.06192 R5 2.06289 0.00000 -0.00000 0.00000 0.00000 2.06289 R6 2.06413 0.00000 -0.00000 0.00000 0.00000 2.06413 R7 2.06192 0.00000 0.00000 0.00000 0.00000 2.06192 A1 1.94976 -0.00001 0.00000 -0.00002 -0.00002 1.94974 A2 1.85557 0.00062 0.00001 0.00001 0.00002 1.85559 A3 1.88403 -0.00060 -0.00001 0.00001 -0.00000 1.88403 A4 1.94390 0.00033 0.00000 -0.00000 0.00000 1.94390 A5 1.95584 -0.00033 -0.00000 -0.00000 -0.00000 1.95584 A6 1.86972 0.00000 -0.00000 0.00001 0.00001 1.86973 A7 1.94976 -0.00001 0.00000 -0.00002 -0.00002 1.94974 A8 1.94389 0.00033 0.00000 -0.00000 0.00000 1.94390 A9 1.95584 -0.00033 -0.00000 -0.00000 -0.00000 1.95584 A10 1.85558 0.00062 0.00001 0.00001 0.00002 1.85559 A11 1.88403 -0.00060 -0.00001 0.00001 -0.00000 1.88403 A12 1.86973 0.00000 -0.00000 0.00001 0.00001 1.86974 D1 -0.23562 -0.00184 0.00000 0.00000 0.00000 -0.23562 D2 1.83653 -0.00083 0.00001 -0.00001 0.00001 1.83654 D3 -2.35240 -0.00083 0.00001 0.00001 0.00002 -2.35238 D4 1.83653 -0.00083 0.00001 -0.00001 0.00001 1.83654 D5 -2.37450 0.00017 0.00003 -0.00001 0.00001 -2.37449 D6 -0.28025 0.00018 0.00003 0.00000 0.00003 -0.28022 D7 -2.35240 -0.00083 0.00001 0.00001 0.00002 -2.35238 D8 -0.28025 0.00018 0.00003 0.00000 0.00003 -0.28022 D9 1.81400 0.00019 0.00003 0.00002 0.00004 1.81405 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000047 0.001800 YES RMS Displacement 0.000017 0.001200 YES Predicted change in Energy=-5.449451D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0916 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5407 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0923 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0911 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0916 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0923 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0911 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.713 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.3166 -DE/DX = 0.0006 ! ! A3 A(1,2,6) 107.947 -DE/DX = -0.0006 ! ! A4 A(3,2,5) 111.3771 -DE/DX = 0.0003 ! ! A5 A(3,2,6) 112.0616 -DE/DX = -0.0003 ! ! A6 A(5,2,6) 107.1272 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.713 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.3768 -DE/DX = 0.0003 ! ! A9 A(2,3,8) 112.0616 -DE/DX = -0.0003 ! ! A10 A(4,3,7) 106.3167 -DE/DX = 0.0006 ! ! A11 A(4,3,8) 107.947 -DE/DX = -0.0006 ! ! A12 A(7,3,8) 107.1276 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -13.5002 -DE/DX = -0.0018 ! ! D2 D(1,2,3,7) 105.2253 -DE/DX = -0.0008 ! ! D3 D(1,2,3,8) -134.7826 -DE/DX = -0.0008 ! ! D4 D(5,2,3,4) 105.2254 -DE/DX = -0.0008 ! ! D5 D(5,2,3,7) -136.0491 -DE/DX = 0.0002 ! ! D6 D(5,2,3,8) -16.057 -DE/DX = 0.0002 ! ! D7 D(6,2,3,4) -134.7827 -DE/DX = -0.0008 ! ! D8 D(6,2,3,7) -16.0572 -DE/DX = 0.0002 ! ! D9 D(6,2,3,8) 103.9348 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00068065 RMS(Int)= 0.00126430 Iteration 2 RMS(Cart)= 0.00000157 RMS(Int)= 0.00126429 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126429 Iteration 1 RMS(Cart)= 0.00039960 RMS(Int)= 0.00074232 Iteration 2 RMS(Cart)= 0.00023467 RMS(Int)= 0.00082740 Iteration 3 RMS(Cart)= 0.00013781 RMS(Int)= 0.00094209 Iteration 4 RMS(Cart)= 0.00008093 RMS(Int)= 0.00102453 Iteration 5 RMS(Cart)= 0.00004753 RMS(Int)= 0.00107689 Iteration 6 RMS(Cart)= 0.00002791 RMS(Int)= 0.00110879 Iteration 7 RMS(Cart)= 0.00001639 RMS(Int)= 0.00112788 Iteration 8 RMS(Cart)= 0.00000963 RMS(Int)= 0.00113921 Iteration 9 RMS(Cart)= 0.00000565 RMS(Int)= 0.00114591 Iteration 10 RMS(Cart)= 0.00000332 RMS(Int)= 0.00114985 Iteration 11 RMS(Cart)= 0.00000195 RMS(Int)= 0.00115217 Iteration 12 RMS(Cart)= 0.00000115 RMS(Int)= 0.00115354 Iteration 13 RMS(Cart)= 0.00000067 RMS(Int)= 0.00115434 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.746913 -0.123560 1.877021 2 6 0 0.001315 -0.005742 1.090927 3 6 0 1.431908 0.005743 1.662783 4 1 0 1.432091 0.123561 2.748043 5 1 0 -0.232205 0.935243 0.587820 6 1 0 -0.143943 -0.804528 0.361967 7 1 0 1.947880 -0.935245 1.459275 8 1 0 2.039629 0.804530 1.234815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091636 0.000000 3 C 2.193143 1.540697 0.000000 4 H 2.359621 2.193143 1.091636 0.000000 5 H 1.745860 1.092292 2.188331 2.845220 0.000000 6 H 1.767110 1.091120 2.198174 3.006426 1.756588 7 H 2.845215 2.188326 1.092291 1.745861 3.001821 8 H 3.006425 2.198174 1.091120 1.767110 2.365781 6 7 8 6 H 0.000000 7 H 2.365776 0.000000 8 H 2.849372 1.756592 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.2564214 19.6797749 19.6630295 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0666045842 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.69D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000069 -0.001101 -0.000172 Rot= 1.000000 0.000092 0.000000 -0.000230 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8546380556 A.U. after 5 cycles NFock= 5 Conv=0.91D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000132623 -0.002618372 -0.000274016 2 6 -0.000156497 0.004206938 0.000281191 3 6 -0.000080475 -0.004206925 0.000311664 4 1 0.000092673 0.002618349 -0.000289864 5 1 0.000007159 -0.000004065 -0.000191634 6 1 -0.000013641 -0.000050066 0.000172105 7 1 0.000126898 0.000004066 -0.000143665 8 1 -0.000108739 0.000050074 0.000134219 ------------------------------------------------------------------- Cartesian Forces: Max 0.004206938 RMS 0.001438153 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002128858 RMS 0.000629690 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 695 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01111 0.05210 0.05301 0.05387 0.16000 Eigenvalues --- 0.16000 0.16000 0.16008 0.16010 0.16745 Eigenvalues --- 0.28292 0.34636 0.34636 0.34636 0.34636 Eigenvalues --- 0.34636 0.356691000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.28102613D-06 EMin= 1.11057823D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00351101 RMS(Int)= 0.00000989 Iteration 2 RMS(Cart)= 0.00000961 RMS(Int)= 0.00000222 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000222 Iteration 1 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000075 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06289 -0.00001 0.00000 -0.00002 -0.00002 2.06287 R2 2.91150 0.00002 0.00000 0.00027 0.00027 2.91177 R3 2.06413 0.00008 0.00000 -0.00006 -0.00006 2.06407 R4 2.06192 -0.00008 0.00000 0.00001 0.00001 2.06192 R5 2.06289 -0.00001 0.00000 -0.00002 -0.00002 2.06287 R6 2.06413 0.00008 0.00000 -0.00006 -0.00006 2.06407 R7 2.06192 -0.00008 0.00000 0.00001 0.00001 2.06192 A1 1.94976 -0.00001 0.00000 0.00008 0.00007 1.94984 A2 1.85263 0.00073 0.00000 0.00328 0.00328 1.85591 A3 1.88686 -0.00070 0.00000 -0.00331 -0.00332 1.88355 A4 1.94233 0.00046 0.00000 0.00180 0.00180 1.94413 A5 1.95740 -0.00044 0.00000 -0.00166 -0.00166 1.95574 A6 1.86972 -0.00001 0.00000 -0.00006 -0.00006 1.86966 A7 1.94976 -0.00001 0.00000 0.00008 0.00007 1.94984 A8 1.94233 0.00046 0.00000 0.00180 0.00180 1.94413 A9 1.95740 -0.00044 0.00000 -0.00166 -0.00166 1.95574 A10 1.85264 0.00073 0.00000 0.00328 0.00328 1.85592 A11 1.88686 -0.00070 0.00000 -0.00331 -0.00332 1.88355 A12 1.86972 -0.00001 0.00000 -0.00006 -0.00006 1.86966 D1 -0.22690 -0.00213 0.00000 0.00000 0.00000 -0.22690 D2 1.84050 -0.00091 0.00000 0.00539 0.00539 1.84589 D3 -2.34846 -0.00090 0.00000 0.00543 0.00543 -2.34303 D4 1.84050 -0.00091 0.00000 0.00539 0.00539 1.84590 D5 -2.37529 0.00032 0.00000 0.01078 0.01079 -2.36450 D6 -0.28106 0.00033 0.00000 0.01082 0.01082 -0.27024 D7 -2.34846 -0.00090 0.00000 0.00543 0.00543 -2.34303 D8 -0.28106 0.00033 0.00000 0.01082 0.01082 -0.27024 D9 1.81317 0.00034 0.00000 0.01086 0.01085 1.82402 Item Value Threshold Converged? Maximum Force 0.000124 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.008197 0.001800 NO RMS Displacement 0.003511 0.001200 NO Predicted change in Energy=-3.631224D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.747314 -0.121520 1.877070 2 6 0 0.001154 -0.004406 1.091114 3 6 0 1.431896 0.004407 1.663030 4 1 0 1.432348 0.121521 2.748356 5 1 0 -0.230742 0.934513 0.583482 6 1 0 -0.145264 -0.806388 0.365900 7 1 0 1.949810 -0.934515 1.455125 8 1 0 2.037875 0.806390 1.238575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091626 0.000000 3 C 2.193314 1.540840 0.000000 4 H 2.359901 2.193314 1.091626 0.000000 5 H 1.747977 1.092261 2.189723 2.848421 0.000000 6 H 1.764977 1.091123 2.197127 3.004326 1.756526 7 H 2.848417 2.189719 1.092261 1.747977 3.001305 8 H 3.004325 2.197127 1.091123 1.764978 2.364780 6 7 8 6 H 0.000000 7 H 2.364776 0.000000 8 H 2.851089 1.756530 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.2613020 19.6746522 19.6614915 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0648821850 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.69D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000091 0.001239 0.000228 Rot= 1.000000 -0.000103 -0.000000 0.000259 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8546416961 A.U. after 5 cycles NFock= 5 Conv=0.67D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000108474 -0.002241967 -0.000230828 2 6 -0.000114679 0.003419091 0.000228416 3 6 -0.000074406 -0.003419087 0.000244599 4 1 0.000080390 0.002241953 -0.000241922 5 1 0.000000962 0.000000680 -0.000000301 6 1 0.000000462 -0.000000909 0.000000567 7 1 -0.000000492 -0.000000676 -0.000000764 8 1 -0.000000712 0.000000913 0.000000232 ------------------------------------------------------------------- Cartesian Forces: Max 0.003419091 RMS 0.001184867 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001785031 RMS 0.000525094 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 695 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.64D-06 DEPred=-3.63D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.53D-02 DXNew= 5.0454D-01 7.5956D-02 Trust test= 1.00D+00 RLast= 2.53D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01107 0.05228 0.05300 0.05368 0.16000 Eigenvalues --- 0.16000 0.16000 0.16007 0.16010 0.16745 Eigenvalues --- 0.28293 0.34636 0.34636 0.34636 0.34636 Eigenvalues --- 0.34636 0.356691000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.10714619D-02 Quartic linear search produced a step of 0.00261. Iteration 1 RMS(Cart)= 0.00001631 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06287 0.00000 -0.00000 0.00000 0.00000 2.06287 R2 2.91177 -0.00000 0.00000 -0.00001 -0.00000 2.91176 R3 2.06407 0.00000 -0.00000 0.00000 0.00000 2.06407 R4 2.06192 0.00000 0.00000 0.00000 0.00000 2.06192 R5 2.06287 0.00000 -0.00000 0.00000 0.00000 2.06287 R6 2.06407 0.00000 -0.00000 0.00000 0.00000 2.06407 R7 2.06192 0.00000 0.00000 0.00000 0.00000 2.06192 A1 1.94984 -0.00001 0.00000 -0.00002 -0.00002 1.94981 A2 1.85591 0.00060 0.00001 0.00001 0.00002 1.85593 A3 1.88355 -0.00058 -0.00001 0.00001 -0.00000 1.88355 A4 1.94413 0.00032 0.00000 -0.00000 0.00000 1.94414 A5 1.95574 -0.00032 -0.00000 -0.00000 -0.00000 1.95573 A6 1.86966 0.00000 -0.00000 0.00001 0.00001 1.86967 A7 1.94984 -0.00001 0.00000 -0.00002 -0.00002 1.94981 A8 1.94413 0.00032 0.00000 -0.00000 0.00000 1.94413 A9 1.95574 -0.00032 -0.00000 -0.00000 -0.00000 1.95573 A10 1.85592 0.00060 0.00001 0.00001 0.00002 1.85593 A11 1.88355 -0.00058 -0.00001 0.00001 -0.00000 1.88355 A12 1.86966 0.00000 -0.00000 0.00001 0.00001 1.86967 D1 -0.22690 -0.00179 0.00000 0.00000 0.00000 -0.22689 D2 1.84589 -0.00081 0.00001 -0.00001 0.00001 1.84590 D3 -2.34303 -0.00080 0.00001 0.00001 0.00002 -2.34301 D4 1.84590 -0.00081 0.00001 -0.00001 0.00001 1.84590 D5 -2.36450 0.00016 0.00003 -0.00001 0.00001 -2.36449 D6 -0.27024 0.00017 0.00003 0.00000 0.00003 -0.27021 D7 -2.34303 -0.00080 0.00001 0.00001 0.00002 -2.34301 D8 -0.27024 0.00017 0.00003 0.00000 0.00003 -0.27021 D9 1.82402 0.00018 0.00003 0.00002 0.00004 1.82407 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000046 0.001800 YES RMS Displacement 0.000016 0.001200 YES Predicted change in Energy=-5.285235D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0916 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5408 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0923 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0911 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0916 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0923 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0911 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.7174 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.3361 -DE/DX = 0.0006 ! ! A3 A(1,2,6) 107.9193 -DE/DX = -0.0006 ! ! A4 A(3,2,5) 111.3907 -DE/DX = 0.0003 ! ! A5 A(3,2,6) 112.0555 -DE/DX = -0.0003 ! ! A6 A(5,2,6) 107.1234 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.7173 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.3903 -DE/DX = 0.0003 ! ! A9 A(2,3,8) 112.0555 -DE/DX = -0.0003 ! ! A10 A(4,3,7) 106.3361 -DE/DX = 0.0006 ! ! A11 A(4,3,8) 107.9193 -DE/DX = -0.0006 ! ! A12 A(7,3,8) 107.1238 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -13.0002 -DE/DX = -0.0018 ! ! D2 D(1,2,3,7) 105.7619 -DE/DX = -0.0008 ! ! D3 D(1,2,3,8) -134.2457 -DE/DX = -0.0008 ! ! D4 D(5,2,3,4) 105.762 -DE/DX = -0.0008 ! ! D5 D(5,2,3,7) -135.4759 -DE/DX = 0.0002 ! ! D6 D(5,2,3,8) -15.4835 -DE/DX = 0.0002 ! ! D7 D(6,2,3,4) -134.2457 -DE/DX = -0.0008 ! ! D8 D(6,2,3,7) -15.4837 -DE/DX = 0.0002 ! ! D9 D(6,2,3,8) 104.5088 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00068043 RMS(Int)= 0.00126427 Iteration 2 RMS(Cart)= 0.00000157 RMS(Int)= 0.00126427 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126427 Iteration 1 RMS(Cart)= 0.00039946 RMS(Int)= 0.00074229 Iteration 2 RMS(Cart)= 0.00023458 RMS(Int)= 0.00082736 Iteration 3 RMS(Cart)= 0.00013775 RMS(Int)= 0.00094205 Iteration 4 RMS(Cart)= 0.00008090 RMS(Int)= 0.00102448 Iteration 5 RMS(Cart)= 0.00004751 RMS(Int)= 0.00107683 Iteration 6 RMS(Cart)= 0.00002790 RMS(Int)= 0.00110872 Iteration 7 RMS(Cart)= 0.00001638 RMS(Int)= 0.00112781 Iteration 8 RMS(Cart)= 0.00000962 RMS(Int)= 0.00113914 Iteration 9 RMS(Cart)= 0.00000565 RMS(Int)= 0.00114583 Iteration 10 RMS(Cart)= 0.00000332 RMS(Int)= 0.00114977 Iteration 11 RMS(Cart)= 0.00000195 RMS(Int)= 0.00115209 Iteration 12 RMS(Cart)= 0.00000114 RMS(Int)= 0.00115346 Iteration 13 RMS(Cart)= 0.00000067 RMS(Int)= 0.00115426 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.747290 -0.118933 1.877426 2 6 0 0.001225 -0.005593 1.090959 3 6 0 1.431951 0.005594 1.662869 4 1 0 1.432085 0.118934 2.748596 5 1 0 -0.230592 0.933440 0.583503 6 1 0 -0.145528 -0.807448 0.365671 7 1 0 1.949687 -0.933442 1.455036 8 1 0 2.038223 0.807450 1.238591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091627 0.000000 3 C 2.193315 1.540838 0.000000 4 H 2.359066 2.193314 1.091627 0.000000 5 H 1.746052 1.092261 2.188601 2.848779 0.000000 6 H 1.766797 1.091123 2.198226 3.004227 1.756524 7 H 2.848775 2.188597 1.092261 1.746053 2.999739 8 H 3.004226 2.198226 1.091124 1.766797 2.364855 6 7 8 6 H 0.000000 7 H 2.364850 0.000000 8 H 2.852833 1.756528 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.2624583 19.6759960 19.6602477 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0649921470 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.69D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000067 -0.001101 -0.000166 Rot= 1.000000 0.000092 0.000000 -0.000230 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8546009052 A.U. after 5 cycles NFock= 5 Conv=0.90D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000124560 -0.002552292 -0.000256825 2 6 -0.000147570 0.004106606 0.000263851 3 6 -0.000074993 -0.004106591 0.000292954 4 1 0.000086652 0.002552275 -0.000271848 5 1 0.000007386 -0.000005006 -0.000191499 6 1 -0.000013621 -0.000049371 0.000172543 7 1 0.000126639 0.000005006 -0.000143707 8 1 -0.000109052 0.000049375 0.000134529 ------------------------------------------------------------------- Cartesian Forces: Max 0.004106606 RMS 0.001402982 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002075247 RMS 0.000613994 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 696 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01107 0.05211 0.05300 0.05385 0.16000 Eigenvalues --- 0.16000 0.16000 0.16008 0.16009 0.16745 Eigenvalues --- 0.28293 0.34636 0.34636 0.34636 0.34636 Eigenvalues --- 0.34636 0.356691000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.30947267D-06 EMin= 1.10715236D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00352299 RMS(Int)= 0.00000996 Iteration 2 RMS(Cart)= 0.00000967 RMS(Int)= 0.00000224 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000224 Iteration 1 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000075 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06288 -0.00001 0.00000 -0.00002 -0.00002 2.06286 R2 2.91176 0.00002 0.00000 0.00026 0.00026 2.91203 R3 2.06407 0.00008 0.00000 -0.00006 -0.00006 2.06402 R4 2.06192 -0.00008 0.00000 0.00001 0.00001 2.06193 R5 2.06288 -0.00001 0.00000 -0.00002 -0.00002 2.06286 R6 2.06407 0.00008 0.00000 -0.00006 -0.00006 2.06402 R7 2.06192 -0.00008 0.00000 0.00001 0.00001 2.06193 A1 1.94984 -0.00001 0.00000 0.00007 0.00007 1.94991 A2 1.85298 0.00071 0.00000 0.00330 0.00329 1.85627 A3 1.88638 -0.00069 0.00000 -0.00332 -0.00333 1.88305 A4 1.94257 0.00045 0.00000 0.00181 0.00180 1.94437 A5 1.95729 -0.00043 0.00000 -0.00166 -0.00167 1.95562 A6 1.86965 -0.00001 0.00000 -0.00006 -0.00006 1.86959 A7 1.94984 -0.00001 0.00000 0.00007 0.00007 1.94991 A8 1.94256 0.00045 0.00000 0.00181 0.00180 1.94437 A9 1.95729 -0.00043 0.00000 -0.00166 -0.00167 1.95562 A10 1.85298 0.00071 0.00000 0.00330 0.00329 1.85627 A11 1.88638 -0.00069 0.00000 -0.00332 -0.00333 1.88306 A12 1.86966 -0.00001 0.00000 -0.00006 -0.00006 1.86960 D1 -0.21817 -0.00208 0.00000 0.00000 0.00000 -0.21817 D2 1.84986 -0.00088 0.00000 0.00541 0.00541 1.85528 D3 -2.33908 -0.00087 0.00000 0.00545 0.00545 -2.33364 D4 1.84987 -0.00088 0.00000 0.00541 0.00541 1.85528 D5 -2.36528 0.00031 0.00000 0.01082 0.01083 -2.35446 D6 -0.27105 0.00032 0.00000 0.01086 0.01086 -0.26019 D7 -2.33909 -0.00087 0.00000 0.00545 0.00545 -2.33364 D8 -0.27105 0.00032 0.00000 0.01086 0.01086 -0.26019 D9 1.82319 0.00033 0.00000 0.01089 0.01089 1.83408 Item Value Threshold Converged? Maximum Force 0.000124 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.008215 0.001800 NO RMS Displacement 0.003523 0.001200 NO Predicted change in Energy=-3.645745D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.747678 -0.116885 1.877473 2 6 0 0.001069 -0.004252 1.091140 3 6 0 1.431940 0.004253 1.663107 4 1 0 1.432334 0.116885 2.748898 5 1 0 -0.229124 0.932685 0.579156 6 1 0 -0.146861 -0.809295 0.369627 7 1 0 1.951619 -0.932687 1.450875 8 1 0 2.036462 0.809297 1.242375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091617 0.000000 3 C 2.193481 1.540977 0.000000 4 H 2.359339 2.193481 1.091617 0.000000 5 H 1.748177 1.092230 2.189992 2.851973 0.000000 6 H 1.764657 1.091127 2.197172 3.002099 1.756463 7 H 2.851969 2.189988 1.092230 1.748177 2.999191 8 H 3.002099 2.197172 1.091127 1.764658 2.363888 6 7 8 6 H 0.000000 7 H 2.363883 0.000000 8 H 2.854546 1.756467 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.2672021 19.6710199 19.6587397 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0633150585 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.69D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000088 0.001244 0.000220 Rot= 1.000000 -0.000104 -0.000000 0.000260 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8546045600 A.U. after 5 cycles NFock= 5 Conv=0.68D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000101224 -0.002173948 -0.000215062 2 6 -0.000106956 0.003315480 0.000212870 3 6 -0.000069288 -0.003315479 0.000228018 4 1 0.000074765 0.002173941 -0.000225497 5 1 0.000000955 0.000000678 -0.000000325 6 1 0.000000454 -0.000000889 0.000000538 7 1 -0.000000472 -0.000000675 -0.000000763 8 1 -0.000000682 0.000000891 0.000000221 ------------------------------------------------------------------- Cartesian Forces: Max 0.003315480 RMS 0.001148611 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001730052 RMS 0.000508911 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 696 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.65D-06 DEPred=-3.65D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.54D-02 DXNew= 5.0454D-01 7.6226D-02 Trust test= 1.00D+00 RLast= 2.54D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01104 0.05230 0.05300 0.05366 0.16000 Eigenvalues --- 0.16000 0.16000 0.16007 0.16010 0.16744 Eigenvalues --- 0.28294 0.34636 0.34636 0.34636 0.34636 Eigenvalues --- 0.34636 0.356701000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.10381586D-02 Quartic linear search produced a step of 0.00259. Iteration 1 RMS(Cart)= 0.00001604 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06286 0.00000 -0.00000 0.00000 0.00000 2.06286 R2 2.91203 -0.00000 0.00000 -0.00001 -0.00000 2.91202 R3 2.06402 0.00000 -0.00000 0.00000 0.00000 2.06402 R4 2.06193 0.00000 0.00000 0.00000 0.00000 2.06193 R5 2.06286 0.00000 -0.00000 0.00000 0.00000 2.06286 R6 2.06402 0.00000 -0.00000 0.00000 0.00000 2.06402 R7 2.06193 0.00000 0.00000 0.00000 0.00000 2.06193 A1 1.94991 -0.00001 0.00000 -0.00002 -0.00002 1.94989 A2 1.85627 0.00059 0.00001 0.00001 0.00002 1.85628 A3 1.88305 -0.00056 -0.00001 0.00001 -0.00000 1.88305 A4 1.94437 0.00031 0.00000 -0.00000 0.00000 1.94438 A5 1.95562 -0.00031 -0.00000 -0.00000 -0.00000 1.95562 A6 1.86959 0.00000 -0.00000 0.00001 0.00001 1.86960 A7 1.94991 -0.00001 0.00000 -0.00002 -0.00002 1.94989 A8 1.94437 0.00031 0.00000 -0.00000 0.00000 1.94437 A9 1.95562 -0.00031 -0.00000 -0.00000 -0.00000 1.95562 A10 1.85627 0.00059 0.00001 0.00001 0.00002 1.85629 A11 1.88306 -0.00056 -0.00001 0.00001 -0.00000 1.88305 A12 1.86960 0.00000 -0.00000 0.00001 0.00001 1.86961 D1 -0.21817 -0.00173 0.00000 0.00000 0.00000 -0.21817 D2 1.85528 -0.00079 0.00001 -0.00001 0.00001 1.85529 D3 -2.33364 -0.00078 0.00001 0.00001 0.00002 -2.33362 D4 1.85528 -0.00079 0.00001 -0.00001 0.00001 1.85529 D5 -2.35446 0.00016 0.00003 -0.00001 0.00001 -2.35444 D6 -0.26019 0.00017 0.00003 0.00000 0.00003 -0.26016 D7 -2.33364 -0.00078 0.00001 0.00001 0.00002 -2.33362 D8 -0.26019 0.00017 0.00003 0.00000 0.00003 -0.26016 D9 1.83408 0.00017 0.00003 0.00001 0.00004 1.83412 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000045 0.001800 YES RMS Displacement 0.000016 0.001200 YES Predicted change in Energy=-5.116891D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0916 -DE/DX = 0.0 ! ! R2 R(2,3) 1.541 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0922 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0911 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0916 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0922 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0911 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.7216 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.3564 -DE/DX = 0.0006 ! ! A3 A(1,2,6) 107.8911 -DE/DX = -0.0006 ! ! A4 A(3,2,5) 111.4044 -DE/DX = 0.0003 ! ! A5 A(3,2,6) 112.049 -DE/DX = -0.0003 ! ! A6 A(5,2,6) 107.1198 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.7215 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.4041 -DE/DX = 0.0003 ! ! A9 A(2,3,8) 112.049 -DE/DX = -0.0003 ! ! A10 A(4,3,7) 106.3564 -DE/DX = 0.0006 ! ! A11 A(4,3,8) 107.8911 -DE/DX = -0.0006 ! ! A12 A(7,3,8) 107.1201 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -12.5002 -DE/DX = -0.0017 ! ! D2 D(1,2,3,7) 106.2996 -DE/DX = -0.0008 ! ! D3 D(1,2,3,8) -133.7076 -DE/DX = -0.0008 ! ! D4 D(5,2,3,4) 106.2997 -DE/DX = -0.0008 ! ! D5 D(5,2,3,7) -134.9005 -DE/DX = 0.0002 ! ! D6 D(5,2,3,8) -14.9077 -DE/DX = 0.0002 ! ! D7 D(6,2,3,4) -133.7076 -DE/DX = -0.0008 ! ! D8 D(6,2,3,7) -14.9079 -DE/DX = 0.0002 ! ! D9 D(6,2,3,8) 105.0849 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00068022 RMS(Int)= 0.00126425 Iteration 2 RMS(Cart)= 0.00000157 RMS(Int)= 0.00126425 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126425 Iteration 1 RMS(Cart)= 0.00039932 RMS(Int)= 0.00074225 Iteration 2 RMS(Cart)= 0.00023449 RMS(Int)= 0.00082733 Iteration 3 RMS(Cart)= 0.00013770 RMS(Int)= 0.00094200 Iteration 4 RMS(Cart)= 0.00008086 RMS(Int)= 0.00102442 Iteration 5 RMS(Cart)= 0.00004749 RMS(Int)= 0.00107676 Iteration 6 RMS(Cart)= 0.00002788 RMS(Int)= 0.00110865 Iteration 7 RMS(Cart)= 0.00001638 RMS(Int)= 0.00112774 Iteration 8 RMS(Cart)= 0.00000962 RMS(Int)= 0.00113907 Iteration 9 RMS(Cart)= 0.00000565 RMS(Int)= 0.00114576 Iteration 10 RMS(Cart)= 0.00000332 RMS(Int)= 0.00114970 Iteration 11 RMS(Cart)= 0.00000195 RMS(Int)= 0.00115202 Iteration 12 RMS(Cart)= 0.00000114 RMS(Int)= 0.00115338 Iteration 13 RMS(Cart)= 0.00000067 RMS(Int)= 0.00115418 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.747654 -0.114296 1.877815 2 6 0 0.001137 -0.005440 1.090991 3 6 0 1.431992 0.005442 1.662952 4 1 0 1.432081 0.114297 2.749129 5 1 0 -0.228973 0.931611 0.579181 6 1 0 -0.147121 -0.810356 0.369402 7 1 0 1.951493 -0.931613 1.450789 8 1 0 2.036805 0.810358 1.242392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091618 0.000000 3 C 2.193482 1.540975 0.000000 4 H 2.358536 2.193481 1.091618 0.000000 5 H 1.746254 1.092230 2.188871 2.852329 0.000000 6 H 1.766479 1.091128 2.198271 3.001993 1.756462 7 H 2.852324 2.188867 1.092230 1.746255 2.997622 8 H 3.001993 2.198271 1.091128 1.766479 2.363959 6 7 8 6 H 0.000000 7 H 2.363954 0.000000 8 H 2.856285 1.756466 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.2683196 19.6723157 19.6575484 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0634236278 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.69D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000064 -0.001102 -0.000159 Rot= 1.000000 0.000092 0.000000 -0.000230 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8545649346 A.U. after 5 cycles NFock= 5 Conv=0.88D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000116639 -0.002484181 -0.000239984 2 6 -0.000138766 0.004003158 0.000246861 3 6 -0.000069662 -0.004003142 0.000274582 4 1 0.000080771 0.002484168 -0.000254183 5 1 0.000007610 -0.000005948 -0.000191353 6 1 -0.000013598 -0.000048669 0.000172981 7 1 0.000126375 0.000005946 -0.000143741 8 1 -0.000109369 0.000048669 0.000134837 ------------------------------------------------------------------- Cartesian Forces: Max 0.004003158 RMS 0.001366776 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002020109 RMS 0.000597858 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 697 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01104 0.05213 0.05299 0.05382 0.16000 Eigenvalues --- 0.16000 0.16000 0.16008 0.16009 0.16745 Eigenvalues --- 0.28294 0.34636 0.34636 0.34636 0.34636 Eigenvalues --- 0.34636 0.356701000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.33726255D-06 EMin= 1.10382095D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00353470 RMS(Int)= 0.00001002 Iteration 2 RMS(Cart)= 0.00000974 RMS(Int)= 0.00000225 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000225 Iteration 1 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000075 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06286 -0.00001 0.00000 -0.00002 -0.00002 2.06284 R2 2.91202 0.00002 0.00000 0.00026 0.00026 2.91228 R3 2.06402 0.00008 0.00000 -0.00006 -0.00006 2.06396 R4 2.06193 -0.00008 0.00000 0.00001 0.00001 2.06194 R5 2.06286 -0.00001 0.00000 -0.00002 -0.00002 2.06284 R6 2.06402 0.00008 0.00000 -0.00006 -0.00006 2.06396 R7 2.06193 -0.00008 0.00000 0.00001 0.00001 2.06194 A1 1.94991 -0.00001 0.00000 0.00007 0.00007 1.94998 A2 1.85333 0.00069 0.00000 0.00331 0.00330 1.85664 A3 1.88589 -0.00067 0.00000 -0.00334 -0.00334 1.88255 A4 1.94281 0.00044 0.00000 0.00181 0.00181 1.94462 A5 1.95718 -0.00042 0.00000 -0.00167 -0.00167 1.95550 A6 1.86959 -0.00001 0.00000 -0.00006 -0.00006 1.86953 A7 1.94991 -0.00001 0.00000 0.00007 0.00007 1.94998 A8 1.94280 0.00044 0.00000 0.00181 0.00181 1.94461 A9 1.95718 -0.00042 0.00000 -0.00167 -0.00167 1.95550 A10 1.85333 0.00069 0.00000 0.00331 0.00330 1.85664 A11 1.88589 -0.00067 0.00000 -0.00333 -0.00334 1.88255 A12 1.86960 -0.00001 0.00000 -0.00006 -0.00006 1.86954 D1 -0.20944 -0.00202 0.00000 0.00000 0.00000 -0.20944 D2 1.85925 -0.00086 0.00000 0.00543 0.00543 1.86468 D3 -2.32969 -0.00085 0.00000 0.00547 0.00547 -2.32423 D4 1.85925 -0.00086 0.00000 0.00543 0.00543 1.86468 D5 -2.35524 0.00031 0.00000 0.01086 0.01086 -2.34438 D6 -0.26100 0.00032 0.00000 0.01090 0.01090 -0.25010 D7 -2.32969 -0.00085 0.00000 0.00547 0.00547 -2.32423 D8 -0.26100 0.00032 0.00000 0.01090 0.01090 -0.25011 D9 1.83324 0.00033 0.00000 0.01093 0.01093 1.84417 Item Value Threshold Converged? Maximum Force 0.000124 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.008232 0.001800 NO RMS Displacement 0.003535 0.001200 NO Predicted change in Energy=-3.659946D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.748029 -0.112241 1.877860 2 6 0 0.000986 -0.004094 1.091165 3 6 0 1.431982 0.004095 1.663183 4 1 0 1.432321 0.112241 2.749421 5 1 0 -0.227499 0.930832 0.574824 6 1 0 -0.148465 -0.812190 0.373380 7 1 0 1.953428 -0.930834 1.446617 8 1 0 2.035037 0.812192 1.246201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091609 0.000000 3 C 2.193643 1.541111 0.000000 4 H 2.358800 2.193643 1.091609 0.000000 5 H 1.748386 1.092199 2.190261 2.855515 0.000000 6 H 1.764332 1.091132 2.197209 2.999838 1.756403 7 H 2.855510 2.190257 1.092199 1.748387 2.997043 8 H 2.999838 2.197208 1.091132 1.764333 2.363026 6 7 8 6 H 0.000000 7 H 2.363022 0.000000 8 H 2.857992 1.756407 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.2729216 19.6674906 19.6560728 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0617936345 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.69D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000085 0.001249 0.000212 Rot= 1.000000 -0.000104 -0.000000 0.000261 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8545686034 A.U. after 5 cycles NFock= 5 Conv=0.69D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000094125 -0.002103944 -0.000199668 2 6 -0.000099385 0.003208831 0.000197697 3 6 -0.000064316 -0.003208832 0.000211812 4 1 0.000069287 0.002103943 -0.000209446 5 1 0.000000946 0.000000676 -0.000000348 6 1 0.000000446 -0.000000869 0.000000507 7 1 -0.000000451 -0.000000674 -0.000000762 8 1 -0.000000652 0.000000869 0.000000209 ------------------------------------------------------------------- Cartesian Forces: Max 0.003208832 RMS 0.001111338 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001673578 RMS 0.000492288 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 697 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.67D-06 DEPred=-3.66D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.55D-02 DXNew= 5.0454D-01 7.6491D-02 Trust test= 1.00D+00 RLast= 2.55D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01101 0.05231 0.05299 0.05363 0.16000 Eigenvalues --- 0.16000 0.16000 0.16007 0.16010 0.16744 Eigenvalues --- 0.28294 0.34636 0.34636 0.34636 0.34636 Eigenvalues --- 0.34636 0.356711000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.10058349D-02 Quartic linear search produced a step of 0.00256. Iteration 1 RMS(Cart)= 0.00001574 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06284 0.00000 -0.00000 0.00000 0.00000 2.06284 R2 2.91228 -0.00000 0.00000 -0.00001 -0.00001 2.91227 R3 2.06396 0.00000 -0.00000 0.00000 0.00000 2.06396 R4 2.06194 0.00000 0.00000 0.00000 0.00000 2.06194 R5 2.06284 0.00000 -0.00000 0.00000 0.00000 2.06284 R6 2.06396 0.00000 -0.00000 0.00000 0.00000 2.06396 R7 2.06194 0.00000 0.00000 0.00000 0.00000 2.06194 A1 1.94998 -0.00001 0.00000 -0.00002 -0.00002 1.94996 A2 1.85664 0.00057 0.00001 0.00001 0.00002 1.85665 A3 1.88255 -0.00054 -0.00001 0.00001 -0.00000 1.88255 A4 1.94462 0.00030 0.00000 -0.00000 0.00000 1.94462 A5 1.95550 -0.00030 -0.00000 -0.00000 -0.00000 1.95550 A6 1.86953 0.00000 -0.00000 0.00001 0.00001 1.86954 A7 1.94998 -0.00001 0.00000 -0.00002 -0.00002 1.94996 A8 1.94461 0.00030 0.00000 -0.00000 0.00000 1.94461 A9 1.95550 -0.00030 -0.00000 -0.00000 -0.00000 1.95550 A10 1.85664 0.00057 0.00001 0.00001 0.00002 1.85665 A11 1.88255 -0.00054 -0.00001 0.00001 -0.00000 1.88255 A12 1.86954 0.00000 -0.00000 0.00001 0.00001 1.86955 D1 -0.20944 -0.00167 0.00000 0.00000 0.00000 -0.20944 D2 1.86468 -0.00076 0.00001 -0.00001 0.00001 1.86469 D3 -2.32423 -0.00075 0.00001 0.00001 0.00002 -2.32421 D4 1.86468 -0.00076 0.00001 -0.00001 0.00001 1.86469 D5 -2.34438 0.00015 0.00003 -0.00001 0.00002 -2.34436 D6 -0.25010 0.00016 0.00003 0.00000 0.00003 -0.25007 D7 -2.32423 -0.00075 0.00001 0.00001 0.00002 -2.32421 D8 -0.25011 0.00016 0.00003 0.00000 0.00003 -0.25008 D9 1.84417 0.00017 0.00003 0.00001 0.00004 1.84421 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000044 0.001800 YES RMS Displacement 0.000016 0.001200 YES Predicted change in Energy=-4.944539D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0916 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5411 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0922 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0911 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0916 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0922 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0911 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.7256 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.3775 -DE/DX = 0.0006 ! ! A3 A(1,2,6) 107.8623 -DE/DX = -0.0005 ! ! A4 A(3,2,5) 111.4183 -DE/DX = 0.0003 ! ! A5 A(3,2,6) 112.0421 -DE/DX = -0.0003 ! ! A6 A(5,2,6) 107.1163 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.7256 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.418 -DE/DX = 0.0003 ! ! A9 A(2,3,8) 112.0421 -DE/DX = -0.0003 ! ! A10 A(4,3,7) 106.3775 -DE/DX = 0.0006 ! ! A11 A(4,3,8) 107.8624 -DE/DX = -0.0005 ! ! A12 A(7,3,8) 107.1166 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -12.0002 -DE/DX = -0.0017 ! ! D2 D(1,2,3,7) 106.8383 -DE/DX = -0.0008 ! ! D3 D(1,2,3,8) -133.1684 -DE/DX = -0.0008 ! ! D4 D(5,2,3,4) 106.8385 -DE/DX = -0.0008 ! ! D5 D(5,2,3,7) -134.323 -DE/DX = 0.0002 ! ! D6 D(5,2,3,8) -14.3298 -DE/DX = 0.0002 ! ! D7 D(6,2,3,4) -133.1685 -DE/DX = -0.0008 ! ! D8 D(6,2,3,7) -14.33 -DE/DX = 0.0002 ! ! D9 D(6,2,3,8) 105.6633 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00068002 RMS(Int)= 0.00126424 Iteration 2 RMS(Cart)= 0.00000157 RMS(Int)= 0.00126424 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126424 Iteration 1 RMS(Cart)= 0.00039920 RMS(Int)= 0.00074222 Iteration 2 RMS(Cart)= 0.00023441 RMS(Int)= 0.00082729 Iteration 3 RMS(Cart)= 0.00013765 RMS(Int)= 0.00094196 Iteration 4 RMS(Cart)= 0.00008083 RMS(Int)= 0.00102437 Iteration 5 RMS(Cart)= 0.00004746 RMS(Int)= 0.00107671 Iteration 6 RMS(Cart)= 0.00002787 RMS(Int)= 0.00110859 Iteration 7 RMS(Cart)= 0.00001637 RMS(Int)= 0.00112767 Iteration 8 RMS(Cart)= 0.00000961 RMS(Int)= 0.00113900 Iteration 9 RMS(Cart)= 0.00000564 RMS(Int)= 0.00114569 Iteration 10 RMS(Cart)= 0.00000331 RMS(Int)= 0.00114963 Iteration 11 RMS(Cart)= 0.00000195 RMS(Int)= 0.00115194 Iteration 12 RMS(Cart)= 0.00000114 RMS(Int)= 0.00115331 Iteration 13 RMS(Cart)= 0.00000067 RMS(Int)= 0.00115411 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.748007 -0.109652 1.878188 2 6 0 0.001052 -0.005283 1.091023 3 6 0 1.432032 0.005284 1.663034 4 1 0 1.432079 0.109652 2.749642 5 1 0 -0.227347 0.929758 0.574853 6 1 0 -0.148722 -0.813252 0.373160 7 1 0 1.953299 -0.929760 1.446533 8 1 0 2.035375 0.813254 1.246218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091609 0.000000 3 C 2.193643 1.541108 0.000000 4 H 2.358029 2.193643 1.091609 0.000000 5 H 1.746465 1.092199 2.189139 2.855868 0.000000 6 H 1.766155 1.091133 2.198308 2.999725 1.756401 7 H 2.855863 2.189135 1.092199 1.746466 2.995472 8 H 2.999725 2.198308 1.091133 1.766155 2.363094 6 7 8 6 H 0.000000 7 H 2.363090 0.000000 8 H 2.859725 1.756405 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.2739996 19.6687384 19.6549340 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0619007280 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.69D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000061 -0.001102 -0.000153 Rot= 1.000000 0.000092 0.000000 -0.000230 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8545301749 A.U. after 5 cycles NFock= 5 Conv=0.87D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000108872 -0.002414088 -0.000223520 2 6 -0.000130102 0.003896669 0.000230247 3 6 -0.000064489 -0.003896653 0.000256576 4 1 0.000075040 0.002414079 -0.000236899 5 1 0.000007831 -0.000006890 -0.000191197 6 1 -0.000013571 -0.000047961 0.000173419 7 1 0.000126107 0.000006886 -0.000143768 8 1 -0.000109687 0.000047958 0.000135141 ------------------------------------------------------------------- Cartesian Forces: Max 0.003896669 RMS 0.001329559 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001963482 RMS 0.000581293 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 698 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01101 0.05214 0.05299 0.05379 0.16000 Eigenvalues --- 0.16000 0.16000 0.16008 0.16009 0.16745 Eigenvalues --- 0.28294 0.34636 0.34636 0.34636 0.34636 Eigenvalues --- 0.34636 0.356711000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.36435579D-06 EMin= 1.10058756D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00354612 RMS(Int)= 0.00001009 Iteration 2 RMS(Cart)= 0.00000980 RMS(Int)= 0.00000227 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000227 Iteration 1 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000075 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06284 -0.00001 0.00000 -0.00002 -0.00002 2.06283 R2 2.91227 0.00002 0.00000 0.00025 0.00025 2.91252 R3 2.06396 0.00008 0.00000 -0.00006 -0.00006 2.06390 R4 2.06194 -0.00008 0.00000 0.00001 0.00001 2.06195 R5 2.06284 -0.00001 0.00000 -0.00002 -0.00002 2.06283 R6 2.06396 0.00008 0.00000 -0.00006 -0.00006 2.06390 R7 2.06194 -0.00008 0.00000 0.00001 0.00001 2.06195 A1 1.94998 -0.00001 0.00000 0.00007 0.00007 1.95005 A2 1.85370 0.00068 0.00000 0.00332 0.00332 1.85702 A3 1.88539 -0.00065 0.00000 -0.00335 -0.00335 1.88204 A4 1.94305 0.00043 0.00000 0.00181 0.00181 1.94486 A5 1.95706 -0.00041 0.00000 -0.00168 -0.00168 1.95538 A6 1.86953 -0.00001 0.00000 -0.00006 -0.00006 1.86947 A7 1.94998 -0.00001 0.00000 0.00007 0.00007 1.95005 A8 1.94305 0.00043 0.00000 0.00181 0.00181 1.94486 A9 1.95706 -0.00041 0.00000 -0.00168 -0.00168 1.95538 A10 1.85370 0.00068 0.00000 0.00332 0.00332 1.85702 A11 1.88539 -0.00065 0.00000 -0.00335 -0.00335 1.88204 A12 1.86953 -0.00001 0.00000 -0.00006 -0.00006 1.86948 D1 -0.20072 -0.00196 0.00000 0.00000 0.00000 -0.20072 D2 1.86865 -0.00083 0.00000 0.00545 0.00545 1.87410 D3 -2.32028 -0.00082 0.00000 0.00548 0.00548 -2.31480 D4 1.86865 -0.00083 0.00000 0.00545 0.00545 1.87411 D5 -2.34516 0.00030 0.00000 0.01090 0.01090 -2.33426 D6 -0.25091 0.00031 0.00000 0.01093 0.01093 -0.23998 D7 -2.32028 -0.00082 0.00000 0.00548 0.00548 -2.31480 D8 -0.25092 0.00031 0.00000 0.01093 0.01093 -0.23998 D9 1.84334 0.00032 0.00000 0.01097 0.01097 1.85430 Item Value Threshold Converged? Maximum Force 0.000124 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.008248 0.001800 NO RMS Displacement 0.003546 0.001200 NO Predicted change in Energy=-3.673805D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.748368 -0.107588 1.878232 2 6 0 0.000905 -0.003931 1.091190 3 6 0 1.432023 0.003933 1.663256 4 1 0 1.432311 0.107589 2.749924 5 1 0 -0.225868 0.928954 0.570488 6 1 0 -0.150077 -0.815072 0.377160 7 1 0 1.955236 -0.928956 1.442352 8 1 0 2.033600 0.815074 1.250050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091600 0.000000 3 C 2.193800 1.541240 0.000000 4 H 2.358285 2.193799 1.091600 0.000000 5 H 1.748605 1.092168 2.190527 2.859045 0.000000 6 H 1.764002 1.091138 2.197238 2.997543 1.756344 7 H 2.859041 2.190523 1.092168 1.748605 2.994861 8 H 2.997543 2.197237 1.091139 1.764002 2.362196 6 7 8 6 H 0.000000 7 H 2.362191 0.000000 8 H 2.861426 1.756348 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.2784549 19.6640686 19.6534933 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0603195875 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.69D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000081 0.001253 0.000205 Rot= 1.000000 -0.000105 -0.000000 0.000262 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8545338573 A.U. after 5 cycles NFock= 5 Conv=0.70D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000087191 -0.002032005 -0.000184673 2 6 -0.000091982 0.003099221 0.000182924 3 6 -0.000059497 -0.003099224 0.000196010 4 1 0.000063965 0.002032009 -0.000193799 5 1 0.000000936 0.000000672 -0.000000371 6 1 0.000000436 -0.000000848 0.000000475 7 1 -0.000000429 -0.000000671 -0.000000761 8 1 -0.000000620 0.000000846 0.000000196 ------------------------------------------------------------------- Cartesian Forces: Max 0.003099224 RMS 0.001073074 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001615648 RMS 0.000475238 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 698 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.68D-06 DEPred=-3.67D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.56D-02 DXNew= 5.0454D-01 7.6749D-02 Trust test= 1.00D+00 RLast= 2.56D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01097 0.05233 0.05298 0.05360 0.16000 Eigenvalues --- 0.16000 0.16000 0.16007 0.16010 0.16744 Eigenvalues --- 0.28295 0.34636 0.34636 0.34636 0.34636 Eigenvalues --- 0.34636 0.356711000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.09745250D-02 Quartic linear search produced a step of 0.00253. Iteration 1 RMS(Cart)= 0.00001543 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06283 0.00000 -0.00000 0.00000 0.00000 2.06283 R2 2.91252 -0.00000 0.00000 -0.00001 -0.00001 2.91252 R3 2.06390 0.00000 -0.00000 0.00000 0.00000 2.06390 R4 2.06195 0.00000 0.00000 0.00000 0.00000 2.06195 R5 2.06283 0.00000 -0.00000 0.00000 0.00000 2.06283 R6 2.06390 0.00000 -0.00000 0.00000 0.00000 2.06390 R7 2.06195 0.00000 0.00000 0.00000 0.00000 2.06195 A1 1.95005 -0.00001 0.00000 -0.00002 -0.00002 1.95003 A2 1.85702 0.00055 0.00001 0.00001 0.00002 1.85703 A3 1.88204 -0.00053 -0.00001 0.00001 -0.00000 1.88204 A4 1.94486 0.00029 0.00000 -0.00000 0.00000 1.94486 A5 1.95538 -0.00029 -0.00000 -0.00000 -0.00000 1.95537 A6 1.86947 0.00000 -0.00000 0.00001 0.00001 1.86948 A7 1.95005 -0.00001 0.00000 -0.00002 -0.00002 1.95003 A8 1.94486 0.00029 0.00000 -0.00000 0.00000 1.94486 A9 1.95538 -0.00029 -0.00000 -0.00000 -0.00000 1.95537 A10 1.85702 0.00055 0.00001 0.00001 0.00002 1.85704 A11 1.88204 -0.00053 -0.00001 0.00001 -0.00000 1.88204 A12 1.86948 0.00000 -0.00000 0.00001 0.00001 1.86949 D1 -0.20072 -0.00162 0.00000 0.00000 0.00000 -0.20071 D2 1.87410 -0.00073 0.00001 -0.00001 0.00001 1.87411 D3 -2.31480 -0.00073 0.00001 0.00001 0.00002 -2.31478 D4 1.87411 -0.00073 0.00001 -0.00001 0.00001 1.87411 D5 -2.33426 0.00015 0.00003 -0.00001 0.00002 -2.33425 D6 -0.23998 0.00016 0.00003 0.00000 0.00003 -0.23995 D7 -2.31480 -0.00073 0.00001 0.00001 0.00002 -2.31478 D8 -0.23998 0.00016 0.00003 0.00000 0.00003 -0.23995 D9 1.85430 0.00016 0.00003 0.00001 0.00004 1.85434 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000043 0.001800 YES RMS Displacement 0.000015 0.001200 YES Predicted change in Energy=-4.768300D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0916 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5412 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0922 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0911 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0916 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0922 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0911 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.7295 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.3994 -DE/DX = 0.0005 ! ! A3 A(1,2,6) 107.833 -DE/DX = -0.0005 ! ! A4 A(3,2,5) 111.4324 -DE/DX = 0.0003 ! ! A5 A(3,2,6) 112.0348 -DE/DX = -0.0003 ! ! A6 A(5,2,6) 107.1129 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.7295 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.4321 -DE/DX = 0.0003 ! ! A9 A(2,3,8) 112.0348 -DE/DX = -0.0003 ! ! A10 A(4,3,7) 106.3994 -DE/DX = 0.0005 ! ! A11 A(4,3,8) 107.8331 -DE/DX = -0.0005 ! ! A12 A(7,3,8) 107.1132 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -11.5002 -DE/DX = -0.0016 ! ! D2 D(1,2,3,7) 107.3781 -DE/DX = -0.0007 ! ! D3 D(1,2,3,8) -132.6282 -DE/DX = -0.0007 ! ! D4 D(5,2,3,4) 107.3783 -DE/DX = -0.0007 ! ! D5 D(5,2,3,7) -133.7434 -DE/DX = 0.0001 ! ! D6 D(5,2,3,8) -13.7498 -DE/DX = 0.0002 ! ! D7 D(6,2,3,4) -132.6282 -DE/DX = -0.0007 ! ! D8 D(6,2,3,7) -13.75 -DE/DX = 0.0002 ! ! D9 D(6,2,3,8) 106.2437 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00067983 RMS(Int)= 0.00126422 Iteration 2 RMS(Cart)= 0.00000157 RMS(Int)= 0.00126422 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126422 Iteration 1 RMS(Cart)= 0.00039907 RMS(Int)= 0.00074219 Iteration 2 RMS(Cart)= 0.00023433 RMS(Int)= 0.00082726 Iteration 3 RMS(Cart)= 0.00013760 RMS(Int)= 0.00094192 Iteration 4 RMS(Cart)= 0.00008080 RMS(Int)= 0.00102432 Iteration 5 RMS(Cart)= 0.00004744 RMS(Int)= 0.00107665 Iteration 6 RMS(Cart)= 0.00002786 RMS(Int)= 0.00110853 Iteration 7 RMS(Cart)= 0.00001636 RMS(Int)= 0.00112761 Iteration 8 RMS(Cart)= 0.00000961 RMS(Int)= 0.00113893 Iteration 9 RMS(Cart)= 0.00000564 RMS(Int)= 0.00114562 Iteration 10 RMS(Cart)= 0.00000331 RMS(Int)= 0.00114956 Iteration 11 RMS(Cart)= 0.00000195 RMS(Int)= 0.00115187 Iteration 12 RMS(Cart)= 0.00000114 RMS(Int)= 0.00115324 Iteration 13 RMS(Cart)= 0.00000067 RMS(Int)= 0.00115404 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.748346 -0.104998 1.878545 2 6 0 0.000969 -0.005121 1.091053 3 6 0 1.432071 0.005122 1.663113 4 1 0 1.432079 0.104999 2.750136 5 1 0 -0.225716 0.927880 0.570520 6 1 0 -0.150330 -0.816134 0.376945 7 1 0 1.955103 -0.927882 1.442270 8 1 0 2.033931 0.816136 1.250069 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091601 0.000000 3 C 2.193800 1.541237 0.000000 4 H 2.357546 2.193799 1.091601 0.000000 5 H 1.746686 1.092168 2.189406 2.859395 0.000000 6 H 1.765826 1.091139 2.198337 2.997422 1.756343 7 H 2.859390 2.189402 1.092168 1.746686 2.993288 8 H 2.997422 2.198337 1.091139 1.765827 2.362261 6 7 8 6 H 0.000000 7 H 2.362256 0.000000 8 H 2.863154 1.756347 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.2794927 19.6652683 19.6524069 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0604251215 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.69D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000059 -0.001102 -0.000146 Rot= 1.000000 0.000092 0.000000 -0.000230 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8544966562 A.U. after 5 cycles NFock= 5 Conv=0.85D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000101274 -0.002342063 -0.000207461 2 6 -0.000121593 0.003787217 0.000214035 3 6 -0.000059480 -0.003787201 0.000238968 4 1 0.000069466 0.002342058 -0.000220023 5 1 0.000008048 -0.000007832 -0.000191031 6 1 -0.000013541 -0.000047246 0.000173856 7 1 0.000125834 0.000007826 -0.000143786 8 1 -0.000110009 0.000047240 0.000135442 ------------------------------------------------------------------- Cartesian Forces: Max 0.003787217 RMS 0.001291360 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001905406 RMS 0.000564312 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 699 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01097 0.05216 0.05298 0.05376 0.16000 Eigenvalues --- 0.16000 0.16000 0.16008 0.16009 0.16745 Eigenvalues --- 0.28295 0.34636 0.34636 0.34636 0.34636 Eigenvalues --- 0.34636 0.356711000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.39071279D-06 EMin= 1.09745561D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00355725 RMS(Int)= 0.00001015 Iteration 2 RMS(Cart)= 0.00000986 RMS(Int)= 0.00000228 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000228 Iteration 1 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000075 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06283 -0.00000 0.00000 -0.00002 -0.00002 2.06281 R2 2.91252 0.00002 0.00000 0.00024 0.00024 2.91276 R3 2.06390 0.00008 0.00000 -0.00006 -0.00006 2.06384 R4 2.06195 -0.00008 0.00000 0.00001 0.00001 2.06197 R5 2.06283 -0.00000 0.00000 -0.00002 -0.00002 2.06281 R6 2.06390 0.00008 0.00000 -0.00006 -0.00006 2.06384 R7 2.06195 -0.00008 0.00000 0.00001 0.00001 2.06197 A1 1.95005 -0.00001 0.00000 0.00007 0.00006 1.95011 A2 1.85409 0.00066 0.00000 0.00333 0.00333 1.85742 A3 1.88488 -0.00063 0.00000 -0.00336 -0.00336 1.88152 A4 1.94330 0.00042 0.00000 0.00181 0.00181 1.94511 A5 1.95693 -0.00040 0.00000 -0.00169 -0.00169 1.95524 A6 1.86947 -0.00001 0.00000 -0.00005 -0.00005 1.86941 A7 1.95005 -0.00001 0.00000 0.00007 0.00006 1.95011 A8 1.94329 0.00042 0.00000 0.00181 0.00181 1.94510 A9 1.95693 -0.00040 0.00000 -0.00169 -0.00169 1.95524 A10 1.85409 0.00066 0.00000 0.00333 0.00333 1.85742 A11 1.88488 -0.00063 0.00000 -0.00336 -0.00336 1.88152 A12 1.86947 -0.00001 0.00000 -0.00005 -0.00005 1.86942 D1 -0.19199 -0.00191 0.00000 0.00000 0.00000 -0.19199 D2 1.87807 -0.00080 0.00000 0.00547 0.00547 1.88354 D3 -2.31085 -0.00080 0.00000 0.00550 0.00550 -2.30535 D4 1.87807 -0.00080 0.00000 0.00547 0.00547 1.88354 D5 -2.33505 0.00030 0.00000 0.01094 0.01094 -2.32411 D6 -0.24079 0.00031 0.00000 0.01097 0.01097 -0.22982 D7 -2.31085 -0.00080 0.00000 0.00550 0.00550 -2.30535 D8 -0.24079 0.00031 0.00000 0.01097 0.01097 -0.22982 D9 1.85347 0.00031 0.00000 0.01100 0.01100 1.86447 Item Value Threshold Converged? Maximum Force 0.000124 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.008264 0.001800 NO RMS Displacement 0.003557 0.001200 NO Predicted change in Energy=-3.687303D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.748695 -0.102928 1.878587 2 6 0 0.000828 -0.003764 1.091214 3 6 0 1.432063 0.003766 1.663327 4 1 0 1.432302 0.102928 2.750406 5 1 0 -0.224232 0.927051 0.566148 6 1 0 -0.151697 -0.817940 0.380966 7 1 0 1.957043 -0.927053 1.438079 8 1 0 2.032149 0.817942 1.253924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091592 0.000000 3 C 2.193952 1.541364 0.000000 4 H 2.357794 2.193951 1.091592 0.000000 5 H 1.748832 1.092137 2.190792 2.862563 0.000000 6 H 1.763666 1.091145 2.197259 2.995212 1.756288 7 H 2.862559 2.190788 1.092137 1.748832 2.992645 8 H 2.995213 2.197258 1.091145 1.763667 2.361397 6 7 8 6 H 0.000000 7 H 2.361393 0.000000 8 H 2.864848 1.756292 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.2837964 19.6607580 19.6510037 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0588945610 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.69D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000078 0.001258 0.000197 Rot= 1.000000 -0.000105 -0.000000 0.000263 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8545003519 A.U. after 5 cycles NFock= 5 Conv=0.72D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000080437 -0.001958186 -0.000170103 2 6 -0.000084763 0.002986734 0.000168576 3 6 -0.000054839 -0.002986739 0.000180643 4 1 0.000058808 0.001958195 -0.000178585 5 1 0.000000924 0.000000667 -0.000000394 6 1 0.000000426 -0.000000826 0.000000441 7 1 -0.000000406 -0.000000667 -0.000000760 8 1 -0.000000588 0.000000822 0.000000182 ------------------------------------------------------------------- Cartesian Forces: Max 0.002986739 RMS 0.001033848 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001556304 RMS 0.000457773 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 699 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.70D-06 DEPred=-3.69D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.57D-02 DXNew= 5.0454D-01 7.7001D-02 Trust test= 1.00D+00 RLast= 2.57D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01094 0.05235 0.05298 0.05357 0.16000 Eigenvalues --- 0.16000 0.16000 0.16007 0.16010 0.16744 Eigenvalues --- 0.28296 0.34636 0.34636 0.34636 0.34636 Eigenvalues --- 0.34636 0.356721000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.09442623D-02 Quartic linear search produced a step of 0.00249. Iteration 1 RMS(Cart)= 0.00001511 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06281 0.00000 -0.00000 0.00000 0.00000 2.06281 R2 2.91276 -0.00000 0.00000 -0.00001 -0.00001 2.91275 R3 2.06384 0.00000 -0.00000 0.00000 0.00000 2.06384 R4 2.06197 0.00000 0.00000 0.00000 0.00000 2.06197 R5 2.06281 0.00000 -0.00000 0.00000 0.00000 2.06281 R6 2.06384 0.00000 -0.00000 0.00000 0.00000 2.06384 R7 2.06197 0.00000 0.00000 0.00000 0.00000 2.06197 A1 1.95011 -0.00001 0.00000 -0.00002 -0.00002 1.95009 A2 1.85742 0.00053 0.00001 0.00001 0.00002 1.85743 A3 1.88152 -0.00051 -0.00001 0.00001 -0.00000 1.88152 A4 1.94511 0.00028 0.00000 -0.00000 0.00000 1.94511 A5 1.95524 -0.00028 -0.00000 -0.00000 -0.00000 1.95524 A6 1.86941 0.00000 -0.00000 0.00001 0.00001 1.86943 A7 1.95011 -0.00001 0.00000 -0.00002 -0.00002 1.95009 A8 1.94510 0.00028 0.00000 -0.00000 0.00000 1.94511 A9 1.95524 -0.00028 -0.00000 -0.00000 -0.00000 1.95524 A10 1.85742 0.00053 0.00001 0.00001 0.00002 1.85743 A11 1.88152 -0.00051 -0.00001 0.00001 -0.00000 1.88152 A12 1.86942 0.00000 -0.00000 0.00001 0.00001 1.86943 D1 -0.19199 -0.00156 0.00000 0.00000 0.00000 -0.19199 D2 1.88354 -0.00071 0.00001 -0.00001 0.00001 1.88355 D3 -2.30535 -0.00070 0.00001 0.00001 0.00002 -2.30533 D4 1.88354 -0.00071 0.00001 -0.00001 0.00001 1.88355 D5 -2.32411 0.00014 0.00003 -0.00001 0.00002 -2.32410 D6 -0.22982 0.00015 0.00003 0.00000 0.00003 -0.22979 D7 -2.30535 -0.00070 0.00001 0.00001 0.00002 -2.30533 D8 -0.22982 0.00015 0.00003 0.00000 0.00003 -0.22980 D9 1.86447 0.00016 0.00003 0.00001 0.00004 1.86451 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000042 0.001800 YES RMS Displacement 0.000015 0.001200 YES Predicted change in Energy=-4.588301D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0916 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5414 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0921 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0911 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0916 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0921 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0911 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.7333 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.4221 -DE/DX = 0.0005 ! ! A3 A(1,2,6) 107.8032 -DE/DX = -0.0005 ! ! A4 A(3,2,5) 111.4466 -DE/DX = 0.0003 ! ! A5 A(3,2,6) 112.0271 -DE/DX = -0.0003 ! ! A6 A(5,2,6) 107.1096 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.7332 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.4463 -DE/DX = 0.0003 ! ! A9 A(2,3,8) 112.0271 -DE/DX = -0.0003 ! ! A10 A(4,3,7) 106.422 -DE/DX = 0.0005 ! ! A11 A(4,3,8) 107.8033 -DE/DX = -0.0005 ! ! A12 A(7,3,8) 107.1099 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -11.0002 -DE/DX = -0.0016 ! ! D2 D(1,2,3,7) 107.9189 -DE/DX = -0.0007 ! ! D3 D(1,2,3,8) -132.087 -DE/DX = -0.0007 ! ! D4 D(5,2,3,4) 107.9191 -DE/DX = -0.0007 ! ! D5 D(5,2,3,7) -133.1618 -DE/DX = 0.0001 ! ! D6 D(5,2,3,8) -13.1677 -DE/DX = 0.0002 ! ! D7 D(6,2,3,4) -132.087 -DE/DX = -0.0007 ! ! D8 D(6,2,3,7) -13.1679 -DE/DX = 0.0002 ! ! D9 D(6,2,3,8) 106.8262 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00067964 RMS(Int)= 0.00126420 Iteration 2 RMS(Cart)= 0.00000157 RMS(Int)= 0.00126420 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126420 Iteration 1 RMS(Cart)= 0.00039895 RMS(Int)= 0.00074216 Iteration 2 RMS(Cart)= 0.00023426 RMS(Int)= 0.00082723 Iteration 3 RMS(Cart)= 0.00013755 RMS(Int)= 0.00094188 Iteration 4 RMS(Cart)= 0.00008077 RMS(Int)= 0.00102427 Iteration 5 RMS(Cart)= 0.00004743 RMS(Int)= 0.00107660 Iteration 6 RMS(Cart)= 0.00002785 RMS(Int)= 0.00110847 Iteration 7 RMS(Cart)= 0.00001635 RMS(Int)= 0.00112755 Iteration 8 RMS(Cart)= 0.00000960 RMS(Int)= 0.00113887 Iteration 9 RMS(Cart)= 0.00000564 RMS(Int)= 0.00114555 Iteration 10 RMS(Cart)= 0.00000331 RMS(Int)= 0.00114949 Iteration 11 RMS(Cart)= 0.00000194 RMS(Int)= 0.00115181 Iteration 12 RMS(Cart)= 0.00000114 RMS(Int)= 0.00115317 Iteration 13 RMS(Cart)= 0.00000067 RMS(Int)= 0.00115397 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.748674 -0.100337 1.878887 2 6 0 0.000888 -0.004954 1.091084 3 6 0 1.432109 0.004956 1.663191 4 1 0 1.432080 0.100337 2.750609 5 1 0 -0.224078 0.925977 0.566184 6 1 0 -0.151946 -0.819003 0.380755 7 1 0 1.956906 -0.925979 1.437999 8 1 0 2.032476 0.819005 1.253943 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091593 0.000000 3 C 2.193951 1.541362 0.000000 4 H 2.357086 2.193951 1.091593 0.000000 5 H 1.746915 1.092137 2.189671 2.862910 0.000000 6 H 1.765492 1.091146 2.198358 2.995085 1.756287 7 H 2.862906 2.189667 1.092137 1.746915 2.991070 8 H 2.995085 2.198358 1.091146 1.765493 2.361460 6 7 8 6 H 0.000000 7 H 2.361455 0.000000 8 H 2.866570 1.756290 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.2847933 19.6619095 19.6499697 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0589984507 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.69D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000056 -0.001103 -0.000140 Rot= 1.000000 0.000092 0.000000 -0.000230 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8544644078 A.U. after 5 cycles NFock= 5 Conv=0.83D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000093859 -0.002268161 -0.000191832 2 6 -0.000113255 0.003674885 0.000198250 3 6 -0.000054642 -0.003674870 0.000221787 4 1 0.000064058 0.002268161 -0.000203586 5 1 0.000008263 -0.000008773 -0.000190856 6 1 -0.000013507 -0.000046525 0.000174294 7 1 0.000125557 0.000008766 -0.000143796 8 1 -0.000110333 0.000046516 0.000135739 ------------------------------------------------------------------- Cartesian Forces: Max 0.003674885 RMS 0.001252208 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001845922 RMS 0.000546928 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 700 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01094 0.05218 0.05298 0.05373 0.16000 Eigenvalues --- 0.16000 0.16000 0.16008 0.16009 0.16744 Eigenvalues --- 0.28296 0.34636 0.34636 0.34636 0.34636 Eigenvalues --- 0.34636 0.356721000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.41629452D-06 EMin= 1.09442843D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00356805 RMS(Int)= 0.00001022 Iteration 2 RMS(Cart)= 0.00000992 RMS(Int)= 0.00000229 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000229 Iteration 1 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000075 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06281 -0.00000 0.00000 -0.00002 -0.00002 2.06280 R2 2.91275 0.00002 0.00000 0.00023 0.00023 2.91298 R3 2.06384 0.00008 0.00000 -0.00006 -0.00006 2.06378 R4 2.06197 -0.00008 0.00000 0.00001 0.00001 2.06198 R5 2.06281 -0.00000 0.00000 -0.00002 -0.00002 2.06280 R6 2.06384 0.00008 0.00000 -0.00006 -0.00006 2.06378 R7 2.06197 -0.00008 0.00000 0.00001 0.00001 2.06198 A1 1.95012 -0.00001 0.00000 0.00007 0.00006 1.95018 A2 1.85448 0.00063 0.00000 0.00334 0.00334 1.85782 A3 1.88436 -0.00061 0.00000 -0.00337 -0.00337 1.88099 A4 1.94355 0.00041 0.00000 0.00182 0.00181 1.94536 A5 1.95680 -0.00039 0.00000 -0.00169 -0.00169 1.95510 A6 1.86941 -0.00000 0.00000 -0.00005 -0.00005 1.86936 A7 1.95012 -0.00001 0.00000 0.00007 0.00006 1.95018 A8 1.94354 0.00041 0.00000 0.00182 0.00181 1.94536 A9 1.95680 -0.00039 0.00000 -0.00169 -0.00169 1.95510 A10 1.85448 0.00063 0.00000 0.00334 0.00334 1.85782 A11 1.88436 -0.00061 0.00000 -0.00337 -0.00337 1.88099 A12 1.86942 -0.00000 0.00000 -0.00005 -0.00005 1.86937 D1 -0.18326 -0.00185 0.00000 0.00000 0.00000 -0.18326 D2 1.88751 -0.00078 0.00000 0.00549 0.00549 1.89300 D3 -2.30141 -0.00077 0.00000 0.00552 0.00552 -2.29589 D4 1.88751 -0.00078 0.00000 0.00549 0.00549 1.89300 D5 -2.32490 0.00029 0.00000 0.01097 0.01097 -2.31393 D6 -0.23063 0.00030 0.00000 0.01100 0.01100 -0.21963 D7 -2.30141 -0.00077 0.00000 0.00552 0.00552 -2.29589 D8 -0.23064 0.00030 0.00000 0.01100 0.01100 -0.21963 D9 1.86363 0.00031 0.00000 0.01104 0.01104 1.87467 Item Value Threshold Converged? Maximum Force 0.000124 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.008278 0.001800 NO RMS Displacement 0.003568 0.001200 NO Predicted change in Energy=-3.700420D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.749008 -0.098259 1.878927 2 6 0 0.000752 -0.003593 1.091238 3 6 0 1.432101 0.003595 1.663396 4 1 0 1.432295 0.098259 2.750868 5 1 0 -0.222590 0.925123 0.561803 6 1 0 -0.153324 -0.820795 0.384798 7 1 0 1.958848 -0.925124 1.433800 8 1 0 2.030687 0.820797 1.257821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091585 0.000000 3 C 2.194097 1.541485 0.000000 4 H 2.357325 2.194097 1.091585 0.000000 5 H 1.749069 1.092106 2.191055 2.866069 0.000000 6 H 1.763326 1.091153 2.197272 2.992847 1.756234 7 H 2.866065 2.191051 1.092106 1.749068 2.990395 8 H 2.992848 2.197271 1.091153 1.763327 2.360631 6 7 8 6 H 0.000000 7 H 2.360627 0.000000 8 H 2.868256 1.756237 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.2889408 19.6575628 19.6486062 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0575201638 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.68D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000075 0.001262 0.000189 Rot= 1.000000 -0.000105 -0.000000 0.000264 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8544681164 A.U. after 5 cycles NFock= 5 Conv=0.74D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000073876 -0.001882543 -0.000155984 2 6 -0.000077743 0.002871457 0.000154678 3 6 -0.000050346 -0.002871464 0.000165738 4 1 0.000053824 0.001882557 -0.000163830 5 1 0.000000911 0.000000661 -0.000000416 6 1 0.000000416 -0.000000804 0.000000407 7 1 -0.000000382 -0.000000663 -0.000000759 8 1 -0.000000555 0.000000798 0.000000167 ------------------------------------------------------------------- Cartesian Forces: Max 0.002871464 RMS 0.000993690 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001495589 RMS 0.000439907 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 700 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.71D-06 DEPred=-3.70D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.57D-02 DXNew= 5.0454D-01 7.7245D-02 Trust test= 1.00D+00 RLast= 2.57D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01092 0.05237 0.05297 0.05354 0.16000 Eigenvalues --- 0.16000 0.16000 0.16007 0.16009 0.16744 Eigenvalues --- 0.28297 0.34636 0.34636 0.34636 0.34636 Eigenvalues --- 0.34636 0.356721000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.09150786D-02 Quartic linear search produced a step of 0.00246. Iteration 1 RMS(Cart)= 0.00001477 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06280 0.00000 -0.00000 0.00000 0.00000 2.06280 R2 2.91298 -0.00000 0.00000 -0.00001 -0.00001 2.91298 R3 2.06378 0.00000 -0.00000 0.00000 0.00000 2.06378 R4 2.06198 0.00000 0.00000 0.00000 0.00000 2.06198 R5 2.06280 0.00000 -0.00000 0.00000 0.00000 2.06280 R6 2.06378 0.00000 -0.00000 0.00000 0.00000 2.06378 R7 2.06198 0.00000 0.00000 0.00000 0.00000 2.06198 A1 1.95018 -0.00001 0.00000 -0.00002 -0.00002 1.95016 A2 1.85782 0.00051 0.00001 0.00001 0.00001 1.85784 A3 1.88099 -0.00049 -0.00001 0.00001 -0.00000 1.88099 A4 1.94536 0.00027 0.00000 -0.00000 0.00000 1.94536 A5 1.95510 -0.00027 -0.00000 -0.00000 -0.00000 1.95510 A6 1.86936 0.00000 -0.00000 0.00001 0.00001 1.86937 A7 1.95018 -0.00001 0.00000 -0.00002 -0.00002 1.95016 A8 1.94536 0.00027 0.00000 -0.00000 0.00000 1.94536 A9 1.95510 -0.00027 -0.00000 -0.00000 -0.00000 1.95510 A10 1.85782 0.00051 0.00001 0.00001 0.00001 1.85784 A11 1.88099 -0.00049 -0.00001 0.00001 -0.00000 1.88099 A12 1.86937 0.00000 -0.00000 0.00001 0.00001 1.86938 D1 -0.18326 -0.00150 0.00000 0.00000 0.00000 -0.18326 D2 1.89300 -0.00068 0.00001 -0.00001 0.00001 1.89300 D3 -2.29589 -0.00067 0.00001 0.00001 0.00002 -2.29587 D4 1.89300 -0.00068 0.00001 -0.00001 0.00001 1.89301 D5 -2.31393 0.00014 0.00003 -0.00001 0.00002 -2.31391 D6 -0.21963 0.00014 0.00003 0.00000 0.00003 -0.21960 D7 -2.29589 -0.00067 0.00001 0.00001 0.00002 -2.29587 D8 -0.21963 0.00014 0.00003 0.00000 0.00003 -0.21960 D9 1.87467 0.00015 0.00003 0.00001 0.00004 1.87471 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000041 0.001800 YES RMS Displacement 0.000015 0.001200 YES Predicted change in Energy=-4.404669D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0916 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5415 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0921 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0912 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0916 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0921 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0912 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.7369 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.4455 -DE/DX = 0.0005 ! ! A3 A(1,2,6) 107.7729 -DE/DX = -0.0005 ! ! A4 A(3,2,5) 111.461 -DE/DX = 0.0003 ! ! A5 A(3,2,6) 112.0191 -DE/DX = -0.0003 ! ! A6 A(5,2,6) 107.1064 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.7368 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.4607 -DE/DX = 0.0003 ! ! A9 A(2,3,8) 112.0191 -DE/DX = -0.0003 ! ! A10 A(4,3,7) 106.4455 -DE/DX = 0.0005 ! ! A11 A(4,3,8) 107.773 -DE/DX = -0.0005 ! ! A12 A(7,3,8) 107.1068 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -10.5002 -DE/DX = -0.0015 ! ! D2 D(1,2,3,7) 108.4607 -DE/DX = -0.0007 ! ! D3 D(1,2,3,8) -131.5448 -DE/DX = -0.0007 ! ! D4 D(5,2,3,4) 108.461 -DE/DX = -0.0007 ! ! D5 D(5,2,3,7) -132.5782 -DE/DX = 0.0001 ! ! D6 D(5,2,3,8) -12.5837 -DE/DX = 0.0001 ! ! D7 D(6,2,3,4) -131.5447 -DE/DX = -0.0007 ! ! D8 D(6,2,3,7) -12.5839 -DE/DX = 0.0001 ! ! D9 D(6,2,3,8) 107.4106 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00067946 RMS(Int)= 0.00126418 Iteration 2 RMS(Cart)= 0.00000157 RMS(Int)= 0.00126418 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126418 Iteration 1 RMS(Cart)= 0.00039884 RMS(Int)= 0.00074213 Iteration 2 RMS(Cart)= 0.00023418 RMS(Int)= 0.00082720 Iteration 3 RMS(Cart)= 0.00013751 RMS(Int)= 0.00094184 Iteration 4 RMS(Cart)= 0.00008074 RMS(Int)= 0.00102423 Iteration 5 RMS(Cart)= 0.00004741 RMS(Int)= 0.00107655 Iteration 6 RMS(Cart)= 0.00002784 RMS(Int)= 0.00110841 Iteration 7 RMS(Cart)= 0.00001634 RMS(Int)= 0.00112749 Iteration 8 RMS(Cart)= 0.00000960 RMS(Int)= 0.00113880 Iteration 9 RMS(Cart)= 0.00000564 RMS(Int)= 0.00114549 Iteration 10 RMS(Cart)= 0.00000331 RMS(Int)= 0.00114943 Iteration 11 RMS(Cart)= 0.00000194 RMS(Int)= 0.00115174 Iteration 12 RMS(Cart)= 0.00000114 RMS(Int)= 0.00115310 Iteration 13 RMS(Cart)= 0.00000067 RMS(Int)= 0.00115390 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.748988 -0.095668 1.879213 2 6 0 0.000811 -0.004784 1.091114 3 6 0 1.432144 0.004785 1.663266 4 1 0 1.432083 0.095668 2.751061 5 1 0 -0.222435 0.924049 0.561843 6 1 0 -0.153570 -0.821858 0.384591 7 1 0 1.958708 -0.924051 1.433722 8 1 0 2.031007 0.821860 1.257841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091585 0.000000 3 C 2.194097 1.541482 0.000000 4 H 2.356650 2.194096 1.091585 0.000000 5 H 1.747153 1.092106 2.189934 2.866413 0.000000 6 H 1.765154 1.091154 2.198371 2.992713 1.756232 7 H 2.866408 2.189930 1.092106 1.747153 2.988818 8 H 2.992713 2.198371 1.091154 1.765155 2.360690 6 7 8 6 H 0.000000 7 H 2.360686 0.000000 8 H 2.869974 1.756236 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.2898962 19.6586660 19.6476246 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0576223245 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.68D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000054 -0.001103 -0.000133 Rot= 1.000000 0.000092 0.000000 -0.000230 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8544334581 A.U. after 5 cycles NFock= 5 Conv=0.82D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000086639 -0.002192439 -0.000176658 2 6 -0.000105103 0.003559761 0.000182918 3 6 -0.000049980 -0.003559746 0.000205061 4 1 0.000058823 0.002192445 -0.000187614 5 1 0.000008474 -0.000009714 -0.000190670 6 1 -0.000013470 -0.000045797 0.000174730 7 1 0.000125276 0.000009705 -0.000143797 8 1 -0.000110659 0.000045786 0.000136032 ------------------------------------------------------------------- Cartesian Forces: Max 0.003559761 RMS 0.001212132 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001785075 RMS 0.000529155 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 701 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01092 0.05220 0.05297 0.05370 0.16000 Eigenvalues --- 0.16000 0.16000 0.16008 0.16009 0.16744 Eigenvalues --- 0.28297 0.34636 0.34636 0.34636 0.34636 Eigenvalues --- 0.34636 0.356721000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.44106269D-06 EMin= 1.09150920D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00357852 RMS(Int)= 0.00001028 Iteration 2 RMS(Cart)= 0.00000998 RMS(Int)= 0.00000231 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000231 Iteration 1 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000075 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06280 -0.00000 0.00000 -0.00002 -0.00002 2.06278 R2 2.91298 0.00002 0.00000 0.00022 0.00022 2.91320 R3 2.06378 0.00008 0.00000 -0.00006 -0.00006 2.06372 R4 2.06198 -0.00008 0.00000 0.00001 0.00001 2.06200 R5 2.06280 -0.00000 0.00000 -0.00002 -0.00002 2.06278 R6 2.06378 0.00008 0.00000 -0.00006 -0.00006 2.06372 R7 2.06198 -0.00008 0.00000 0.00001 0.00001 2.06200 A1 1.95018 -0.00001 0.00000 0.00006 0.00006 1.95024 A2 1.85490 0.00061 0.00000 0.00336 0.00335 1.85825 A3 1.88384 -0.00059 0.00000 -0.00338 -0.00338 1.88046 A4 1.94380 0.00040 0.00000 0.00182 0.00182 1.94562 A5 1.95666 -0.00038 0.00000 -0.00170 -0.00170 1.95495 A6 1.86936 -0.00000 0.00000 -0.00005 -0.00005 1.86931 A7 1.95018 -0.00001 0.00000 0.00006 0.00006 1.95024 A8 1.94379 0.00040 0.00000 0.00182 0.00182 1.94561 A9 1.95665 -0.00038 0.00000 -0.00170 -0.00170 1.95495 A10 1.85489 0.00061 0.00000 0.00336 0.00335 1.85825 A11 1.88384 -0.00059 0.00000 -0.00338 -0.00338 1.88046 A12 1.86936 -0.00000 0.00000 -0.00005 -0.00005 1.86931 D1 -0.17454 -0.00179 0.00000 0.00000 0.00000 -0.17454 D2 1.89696 -0.00075 0.00000 0.00550 0.00550 1.90247 D3 -2.29195 -0.00074 0.00000 0.00554 0.00554 -2.28641 D4 1.89697 -0.00075 0.00000 0.00550 0.00551 1.90247 D5 -2.31472 0.00029 0.00000 0.01101 0.01101 -2.30371 D6 -0.22044 0.00030 0.00000 0.01104 0.01104 -0.20940 D7 -2.29194 -0.00074 0.00000 0.00554 0.00554 -2.28641 D8 -0.22044 0.00030 0.00000 0.01104 0.01104 -0.20940 D9 1.87383 0.00030 0.00000 0.01107 0.01107 1.88490 Item Value Threshold Converged? Maximum Force 0.000125 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.008291 0.001800 NO RMS Displacement 0.003579 0.001200 NO Predicted change in Energy=-3.713135D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.749308 -0.093583 1.879251 2 6 0 0.000680 -0.003418 1.091261 3 6 0 1.432138 0.003419 1.663463 4 1 0 1.432289 0.093583 2.751310 5 1 0 -0.220942 0.923169 0.557456 6 1 0 -0.154957 -0.823635 0.388655 7 1 0 1.960651 -0.923171 1.429515 8 1 0 2.029212 0.823637 1.261741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091577 0.000000 3 C 2.194238 1.541601 0.000000 4 H 2.356879 2.194237 1.091577 0.000000 5 H 1.749314 1.092075 2.191316 2.869561 0.000000 6 H 1.762982 1.091162 2.197276 2.990447 1.756181 7 H 2.869557 2.191312 1.092075 1.749313 2.988111 8 H 2.990448 2.197276 1.091162 1.762983 2.359898 6 7 8 6 H 0.000000 7 H 2.359893 0.000000 8 H 2.871651 1.756185 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.2938828 19.6544870 19.6463033 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0561979688 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.68D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000072 0.001266 0.000181 Rot= 1.000000 -0.000106 -0.000000 0.000264 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8544371791 A.U. after 5 cycles NFock= 5 Conv=0.76D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000067520 -0.001805137 -0.000142341 2 6 -0.000070936 0.002753481 0.000141254 3 6 -0.000046025 -0.002753489 0.000151324 4 1 0.000049019 0.001805156 -0.000149563 5 1 0.000000897 0.000000654 -0.000000439 6 1 0.000000404 -0.000000781 0.000000373 7 1 -0.000000358 -0.000000657 -0.000000758 8 1 -0.000000522 0.000000774 0.000000150 ------------------------------------------------------------------- Cartesian Forces: Max 0.002753489 RMS 0.000952629 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001433550 RMS 0.000421651 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 701 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.72D-06 DEPred=-3.71D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.58D-02 DXNew= 5.0454D-01 7.7482D-02 Trust test= 1.00D+00 RLast= 2.58D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01089 0.05238 0.05297 0.05351 0.16000 Eigenvalues --- 0.16000 0.16000 0.16007 0.16009 0.16744 Eigenvalues --- 0.28298 0.34636 0.34636 0.34636 0.34636 Eigenvalues --- 0.34636 0.356731000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.08870043D-02 Quartic linear search produced a step of 0.00242. Iteration 1 RMS(Cart)= 0.00001441 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06278 0.00000 -0.00000 0.00000 0.00000 2.06278 R2 2.91320 -0.00000 0.00000 -0.00001 -0.00001 2.91320 R3 2.06372 0.00000 -0.00000 0.00000 0.00000 2.06372 R4 2.06200 0.00000 0.00000 0.00000 0.00000 2.06200 R5 2.06278 0.00000 -0.00000 0.00000 0.00000 2.06278 R6 2.06372 0.00000 -0.00000 0.00000 0.00000 2.06372 R7 2.06200 0.00000 0.00000 0.00000 0.00000 2.06200 A1 1.95024 -0.00001 0.00000 -0.00002 -0.00002 1.95022 A2 1.85825 0.00048 0.00001 0.00001 0.00001 1.85826 A3 1.88046 -0.00047 -0.00001 0.00001 -0.00000 1.88046 A4 1.94562 0.00026 0.00000 -0.00000 0.00000 1.94562 A5 1.95495 -0.00026 -0.00000 -0.00000 -0.00000 1.95495 A6 1.86931 0.00000 -0.00000 0.00001 0.00001 1.86932 A7 1.95024 -0.00001 0.00000 -0.00002 -0.00002 1.95022 A8 1.94561 0.00026 0.00000 -0.00000 0.00000 1.94561 A9 1.95495 -0.00026 -0.00000 -0.00000 -0.00000 1.95495 A10 1.85825 0.00048 0.00001 0.00001 0.00001 1.85826 A11 1.88046 -0.00047 -0.00001 0.00001 -0.00000 1.88046 A12 1.86931 0.00000 -0.00000 0.00001 0.00001 1.86932 D1 -0.17454 -0.00143 0.00000 0.00000 0.00000 -0.17453 D2 1.90247 -0.00065 0.00001 -0.00000 0.00001 1.90248 D3 -2.28641 -0.00064 0.00001 0.00001 0.00002 -2.28639 D4 1.90247 -0.00065 0.00001 -0.00001 0.00001 1.90248 D5 -2.30371 0.00013 0.00003 -0.00001 0.00002 -2.30369 D6 -0.20940 0.00014 0.00003 0.00000 0.00003 -0.20937 D7 -2.28641 -0.00064 0.00001 0.00001 0.00002 -2.28639 D8 -0.20940 0.00014 0.00003 0.00000 0.00003 -0.20938 D9 1.88490 0.00014 0.00003 0.00001 0.00004 1.88494 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000040 0.001800 YES RMS Displacement 0.000014 0.001200 YES Predicted change in Energy=-4.217539D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0916 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5416 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0921 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0912 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0916 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0921 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0912 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.7404 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.4697 -DE/DX = 0.0005 ! ! A3 A(1,2,6) 107.7422 -DE/DX = -0.0005 ! ! A4 A(3,2,5) 111.4755 -DE/DX = 0.0003 ! ! A5 A(3,2,6) 112.0106 -DE/DX = -0.0003 ! ! A6 A(5,2,6) 107.1034 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.7403 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.4752 -DE/DX = 0.0003 ! ! A9 A(2,3,8) 112.0106 -DE/DX = -0.0003 ! ! A10 A(4,3,7) 106.4696 -DE/DX = 0.0005 ! ! A11 A(4,3,8) 107.7423 -DE/DX = -0.0005 ! ! A12 A(7,3,8) 107.1038 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -10.0002 -DE/DX = -0.0014 ! ! D2 D(1,2,3,7) 109.0034 -DE/DX = -0.0007 ! ! D3 D(1,2,3,8) -131.0016 -DE/DX = -0.0006 ! ! D4 D(5,2,3,4) 109.0037 -DE/DX = -0.0007 ! ! D5 D(5,2,3,7) -131.9927 -DE/DX = 0.0001 ! ! D6 D(5,2,3,8) -11.9977 -DE/DX = 0.0001 ! ! D7 D(6,2,3,4) -131.0016 -DE/DX = -0.0006 ! ! D8 D(6,2,3,7) -11.998 -DE/DX = 0.0001 ! ! D9 D(6,2,3,8) 107.997 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00067929 RMS(Int)= 0.00126417 Iteration 2 RMS(Cart)= 0.00000157 RMS(Int)= 0.00126417 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126417 Iteration 1 RMS(Cart)= 0.00039873 RMS(Int)= 0.00074210 Iteration 2 RMS(Cart)= 0.00023411 RMS(Int)= 0.00082717 Iteration 3 RMS(Cart)= 0.00013746 RMS(Int)= 0.00094180 Iteration 4 RMS(Cart)= 0.00008071 RMS(Int)= 0.00102419 Iteration 5 RMS(Cart)= 0.00004739 RMS(Int)= 0.00107650 Iteration 6 RMS(Cart)= 0.00002783 RMS(Int)= 0.00110836 Iteration 7 RMS(Cart)= 0.00001634 RMS(Int)= 0.00112743 Iteration 8 RMS(Cart)= 0.00000959 RMS(Int)= 0.00113875 Iteration 9 RMS(Cart)= 0.00000563 RMS(Int)= 0.00114543 Iteration 10 RMS(Cart)= 0.00000331 RMS(Int)= 0.00114936 Iteration 11 RMS(Cart)= 0.00000194 RMS(Int)= 0.00115168 Iteration 12 RMS(Cart)= 0.00000114 RMS(Int)= 0.00115304 Iteration 13 RMS(Cart)= 0.00000067 RMS(Int)= 0.00115384 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.749289 -0.090991 1.879523 2 6 0 0.000735 -0.004609 1.091143 3 6 0 1.432179 0.004611 1.663339 4 1 0 1.432087 0.090991 2.751493 5 1 0 -0.220786 0.922096 0.557500 6 1 0 -0.155200 -0.824698 0.388453 7 1 0 1.960508 -0.922098 1.429439 8 1 0 2.029527 0.824700 1.261762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091578 0.000000 3 C 2.194237 1.541598 0.000000 4 H 2.356237 2.194236 1.091578 0.000000 5 H 1.747400 1.092075 2.190195 2.869902 0.000000 6 H 1.764811 1.091163 2.198377 2.990306 1.756180 7 H 2.869897 2.190191 1.092075 1.747399 2.986532 8 H 2.990307 2.198376 1.091163 1.764813 2.359953 6 7 8 6 H 0.000000 7 H 2.359949 0.000000 8 H 2.873363 1.756184 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.2947960 19.6555419 19.6453739 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0562983110 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.68D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000051 -0.001104 -0.000127 Rot= 1.000000 0.000092 0.000000 -0.000230 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8544038343 A.U. after 5 cycles NFock= 5 Conv=0.80D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000079629 -0.002114958 -0.000161965 2 6 -0.000097153 0.003441935 0.000168061 3 6 -0.000045501 -0.003441921 0.000188818 4 1 0.000053769 0.002114969 -0.000172135 5 1 0.000008682 -0.000010654 -0.000190474 6 1 -0.000013429 -0.000045063 0.000175166 7 1 0.000124990 0.000010644 -0.000143791 8 1 -0.000110987 0.000045049 0.000136320 ------------------------------------------------------------------- Cartesian Forces: Max 0.003441935 RMS 0.001171165 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001722911 RMS 0.000511009 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 702 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01089 0.05221 0.05297 0.05367 0.16000 Eigenvalues --- 0.16000 0.16000 0.16008 0.16009 0.16744 Eigenvalues --- 0.28298 0.34636 0.34636 0.34636 0.34636 Eigenvalues --- 0.34636 0.356731000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.46497893D-06 EMin= 1.08870097D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00358864 RMS(Int)= 0.00001034 Iteration 2 RMS(Cart)= 0.00001003 RMS(Int)= 0.00000232 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000232 Iteration 1 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000075 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06278 -0.00000 0.00000 -0.00001 -0.00001 2.06277 R2 2.91320 0.00002 0.00000 0.00022 0.00022 2.91341 R3 2.06372 0.00008 0.00000 -0.00006 -0.00006 2.06366 R4 2.06200 -0.00008 0.00000 0.00002 0.00002 2.06201 R5 2.06278 -0.00000 0.00000 -0.00001 -0.00001 2.06277 R6 2.06372 0.00008 0.00000 -0.00006 -0.00006 2.06366 R7 2.06200 -0.00008 0.00000 0.00002 0.00002 2.06201 A1 1.95024 -0.00001 0.00000 0.00006 0.00006 1.95030 A2 1.85532 0.00059 0.00000 0.00337 0.00336 1.85868 A3 1.88330 -0.00057 0.00000 -0.00338 -0.00339 1.87991 A4 1.94405 0.00038 0.00000 0.00182 0.00182 1.94587 A5 1.95651 -0.00037 0.00000 -0.00171 -0.00171 1.95480 A6 1.86930 -0.00000 0.00000 -0.00005 -0.00005 1.86926 A7 1.95024 -0.00001 0.00000 0.00006 0.00006 1.95029 A8 1.94405 0.00038 0.00000 0.00182 0.00182 1.94587 A9 1.95651 -0.00037 0.00000 -0.00171 -0.00171 1.95480 A10 1.85532 0.00059 0.00000 0.00337 0.00336 1.85868 A11 1.88330 -0.00057 0.00000 -0.00338 -0.00339 1.87991 A12 1.86931 -0.00000 0.00000 -0.00005 -0.00005 1.86926 D1 -0.16581 -0.00172 0.00000 0.00000 0.00000 -0.16581 D2 1.90644 -0.00072 0.00000 0.00552 0.00552 1.91196 D3 -2.28247 -0.00071 0.00000 0.00555 0.00555 -2.27691 D4 1.90644 -0.00072 0.00000 0.00552 0.00552 1.91196 D5 -2.30450 0.00028 0.00000 0.01104 0.01104 -2.29346 D6 -0.21021 0.00029 0.00000 0.01107 0.01107 -0.19914 D7 -2.28246 -0.00071 0.00000 0.00555 0.00555 -2.27691 D8 -0.21022 0.00029 0.00000 0.01107 0.01107 -0.19915 D9 1.88407 0.00030 0.00000 0.01110 0.01110 1.89517 Item Value Threshold Converged? Maximum Force 0.000125 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.008303 0.001800 NO RMS Displacement 0.003589 0.001200 NO Predicted change in Energy=-3.725431D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.749595 -0.088899 1.879560 2 6 0 0.000610 -0.003239 1.091283 3 6 0 1.432173 0.003240 1.663527 4 1 0 1.432284 0.088899 2.751731 5 1 0 -0.219289 0.921191 0.553106 6 1 0 -0.156598 -0.826460 0.392537 7 1 0 1.962452 -0.921193 1.425225 8 1 0 2.027724 0.826462 1.265684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091570 0.000000 3 C 2.194372 1.541712 0.000000 4 H 2.356457 2.194371 1.091570 0.000000 5 H 1.749567 1.092044 2.191574 2.873039 0.000000 6 H 1.762634 1.091171 2.197273 2.988013 1.756132 7 H 2.873035 2.191570 1.092044 1.749566 2.985794 8 H 2.988014 2.197273 1.091171 1.762635 2.359197 6 7 8 6 H 0.000000 7 H 2.359192 0.000000 8 H 2.875030 1.756135 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.2986173 19.6515344 19.6440970 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0549295004 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.68D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000069 0.001270 0.000172 Rot= 1.000000 -0.000106 -0.000000 0.000265 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8544075674 A.U. after 5 cycles NFock= 5 Conv=0.78D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000061384 -0.001726030 -0.000129198 2 6 -0.000064358 0.002632901 0.000128329 3 6 -0.000041881 -0.002632910 0.000137427 4 1 0.000044401 0.001726054 -0.000135811 5 1 0.000000881 0.000000646 -0.000000460 6 1 0.000000392 -0.000000758 0.000000337 7 1 -0.000000332 -0.000000650 -0.000000757 8 1 -0.000000487 0.000000748 0.000000132 ------------------------------------------------------------------- Cartesian Forces: Max 0.002632910 RMS 0.000910699 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001370234 RMS 0.000403021 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 702 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.73D-06 DEPred=-3.73D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.59D-02 DXNew= 5.0454D-01 7.7710D-02 Trust test= 1.00D+00 RLast= 2.59D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01086 0.05240 0.05296 0.05348 0.16000 Eigenvalues --- 0.16000 0.16000 0.16007 0.16009 0.16744 Eigenvalues --- 0.28299 0.34636 0.34636 0.34636 0.34636 Eigenvalues --- 0.34636 0.356731000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.08600684D-02 Quartic linear search produced a step of 0.00237. Iteration 1 RMS(Cart)= 0.00001403 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06277 0.00000 -0.00000 0.00000 0.00000 2.06277 R2 2.91341 -0.00000 0.00000 -0.00001 -0.00001 2.91341 R3 2.06366 0.00000 -0.00000 0.00000 0.00000 2.06366 R4 2.06201 0.00000 0.00000 0.00000 0.00000 2.06202 R5 2.06277 0.00000 -0.00000 0.00000 0.00000 2.06277 R6 2.06366 0.00000 -0.00000 0.00000 0.00000 2.06366 R7 2.06201 0.00000 0.00000 0.00000 0.00000 2.06202 A1 1.95030 -0.00001 0.00000 -0.00002 -0.00002 1.95028 A2 1.85868 0.00046 0.00001 0.00001 0.00001 1.85870 A3 1.87991 -0.00045 -0.00001 0.00001 -0.00000 1.87991 A4 1.94587 0.00025 0.00000 -0.00000 0.00000 1.94587 A5 1.95480 -0.00025 -0.00000 -0.00000 -0.00000 1.95480 A6 1.86926 0.00000 -0.00000 0.00001 0.00001 1.86927 A7 1.95029 -0.00001 0.00000 -0.00002 -0.00002 1.95028 A8 1.94587 0.00025 0.00000 -0.00000 0.00000 1.94587 A9 1.95480 -0.00025 -0.00000 -0.00000 -0.00000 1.95480 A10 1.85868 0.00046 0.00001 0.00001 0.00001 1.85869 A11 1.87991 -0.00045 -0.00001 0.00001 -0.00000 1.87991 A12 1.86926 0.00000 -0.00000 0.00001 0.00001 1.86927 D1 -0.16581 -0.00137 0.00000 0.00000 0.00000 -0.16581 D2 1.91196 -0.00062 0.00001 -0.00000 0.00001 1.91197 D3 -2.27691 -0.00062 0.00001 0.00001 0.00002 -2.27689 D4 1.91196 -0.00062 0.00001 -0.00000 0.00001 1.91197 D5 -2.29346 0.00013 0.00003 -0.00001 0.00002 -2.29344 D6 -0.19914 0.00013 0.00003 0.00000 0.00003 -0.19911 D7 -2.27691 -0.00062 0.00001 0.00001 0.00002 -2.27689 D8 -0.19915 0.00013 0.00003 0.00000 0.00003 -0.19912 D9 1.89517 0.00014 0.00003 0.00001 0.00004 1.89521 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000038 0.001800 YES RMS Displacement 0.000014 0.001200 YES Predicted change in Energy=-4.027047D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0916 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5417 -DE/DX = 0.0 ! ! R3 R(2,5) 1.092 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0912 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0916 -DE/DX = 0.0 ! ! R6 R(3,7) 1.092 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0912 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.7437 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.4945 -DE/DX = 0.0005 ! ! A3 A(1,2,6) 107.711 -DE/DX = -0.0004 ! ! A4 A(3,2,5) 111.4902 -DE/DX = 0.0002 ! ! A5 A(3,2,6) 112.0018 -DE/DX = -0.0002 ! ! A6 A(5,2,6) 107.1006 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.7436 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.4899 -DE/DX = 0.0002 ! ! A9 A(2,3,8) 112.0018 -DE/DX = -0.0002 ! ! A10 A(4,3,7) 106.4945 -DE/DX = 0.0005 ! ! A11 A(4,3,8) 107.7112 -DE/DX = -0.0004 ! ! A12 A(7,3,8) 107.1009 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -9.5002 -DE/DX = -0.0014 ! ! D2 D(1,2,3,7) 109.5471 -DE/DX = -0.0006 ! ! D3 D(1,2,3,8) -130.4575 -DE/DX = -0.0006 ! ! D4 D(5,2,3,4) 109.5474 -DE/DX = -0.0006 ! ! D5 D(5,2,3,7) -131.4053 -DE/DX = 0.0001 ! ! D6 D(5,2,3,8) -11.41 -DE/DX = 0.0001 ! ! D7 D(6,2,3,4) -130.4574 -DE/DX = -0.0006 ! ! D8 D(6,2,3,7) -11.4102 -DE/DX = 0.0001 ! ! D9 D(6,2,3,8) 108.5852 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00067913 RMS(Int)= 0.00126415 Iteration 2 RMS(Cart)= 0.00000157 RMS(Int)= 0.00126415 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126415 Iteration 1 RMS(Cart)= 0.00039863 RMS(Int)= 0.00074207 Iteration 2 RMS(Cart)= 0.00023405 RMS(Int)= 0.00082714 Iteration 3 RMS(Cart)= 0.00013742 RMS(Int)= 0.00094177 Iteration 4 RMS(Cart)= 0.00008069 RMS(Int)= 0.00102415 Iteration 5 RMS(Cart)= 0.00004737 RMS(Int)= 0.00107645 Iteration 6 RMS(Cart)= 0.00002782 RMS(Int)= 0.00110831 Iteration 7 RMS(Cart)= 0.00001633 RMS(Int)= 0.00112738 Iteration 8 RMS(Cart)= 0.00000959 RMS(Int)= 0.00113869 Iteration 9 RMS(Cart)= 0.00000563 RMS(Int)= 0.00114537 Iteration 10 RMS(Cart)= 0.00000331 RMS(Int)= 0.00114931 Iteration 11 RMS(Cart)= 0.00000194 RMS(Int)= 0.00115162 Iteration 12 RMS(Cart)= 0.00000114 RMS(Int)= 0.00115298 Iteration 13 RMS(Cart)= 0.00000067 RMS(Int)= 0.00115378 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.749576 -0.086307 1.879817 2 6 0 0.000663 -0.004430 1.091171 3 6 0 1.432212 0.004432 1.663409 4 1 0 1.432093 0.086307 2.751905 5 1 0 -0.219132 0.920117 0.553154 6 1 0 -0.156837 -0.827524 0.392339 7 1 0 1.962305 -0.920119 1.425151 8 1 0 2.028034 0.827526 1.265705 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091571 0.000000 3 C 2.194371 1.541709 0.000000 4 H 2.355847 2.194370 1.091571 0.000000 5 H 1.747655 1.092044 2.190453 2.873376 0.000000 6 H 1.764465 1.091172 2.198373 2.987865 1.756130 7 H 2.873372 2.190449 1.092044 1.747654 2.984212 8 H 2.987866 2.198373 1.091172 1.764466 2.359250 6 7 8 6 H 0.000000 7 H 2.359245 0.000000 8 H 2.876738 1.756134 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.2994878 19.6525409 19.6432199 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0550279397 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.68D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000048 -0.001104 -0.000120 Rot= 1.000000 0.000092 0.000000 -0.000231 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8543755629 A.U. after 5 cycles NFock= 5 Conv=0.79D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000072841 -0.002035779 -0.000147776 2 6 -0.000089420 0.003321502 0.000153705 3 6 -0.000041209 -0.003321491 0.000173086 4 1 0.000048903 0.002035796 -0.000157175 5 1 0.000008886 -0.000011593 -0.000190269 6 1 -0.000013384 -0.000044322 0.000175601 7 1 0.000124701 0.000011581 -0.000143775 8 1 -0.000111318 0.000044306 0.000136604 ------------------------------------------------------------------- Cartesian Forces: Max 0.003321502 RMS 0.001129340 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001659477 RMS 0.000492504 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 703 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01086 0.05223 0.05296 0.05364 0.16000 Eigenvalues --- 0.16000 0.16000 0.16008 0.16009 0.16744 Eigenvalues --- 0.28299 0.34636 0.34636 0.34636 0.34636 Eigenvalues --- 0.34636 0.356731000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.48800625D-06 EMin= 1.08600662D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00359838 RMS(Int)= 0.00001039 Iteration 2 RMS(Cart)= 0.00001009 RMS(Int)= 0.00000233 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000233 Iteration 1 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000075 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06277 -0.00000 0.00000 -0.00001 -0.00001 2.06276 R2 2.91341 0.00002 0.00000 0.00021 0.00021 2.91361 R3 2.06366 0.00008 0.00000 -0.00006 -0.00006 2.06361 R4 2.06202 -0.00008 0.00000 0.00002 0.00002 2.06203 R5 2.06277 -0.00000 0.00000 -0.00001 -0.00001 2.06276 R6 2.06366 0.00008 0.00000 -0.00006 -0.00006 2.06361 R7 2.06202 -0.00008 0.00000 0.00002 0.00002 2.06203 A1 1.95030 -0.00001 0.00000 0.00006 0.00005 1.95035 A2 1.85576 0.00057 0.00000 0.00338 0.00337 1.85913 A3 1.88276 -0.00055 0.00000 -0.00339 -0.00340 1.87936 A4 1.94431 0.00037 0.00000 0.00182 0.00182 1.94613 A5 1.95635 -0.00036 0.00000 -0.00171 -0.00171 1.95464 A6 1.86925 -0.00000 0.00000 -0.00005 -0.00004 1.86921 A7 1.95030 -0.00001 0.00000 0.00006 0.00005 1.95035 A8 1.94430 0.00037 0.00000 0.00182 0.00182 1.94612 A9 1.95635 -0.00036 0.00000 -0.00171 -0.00171 1.95464 A10 1.85575 0.00057 0.00000 0.00338 0.00337 1.85913 A11 1.88276 -0.00055 0.00000 -0.00339 -0.00340 1.87936 A12 1.86926 -0.00000 0.00000 -0.00005 -0.00004 1.86921 D1 -0.15708 -0.00166 0.00000 0.00000 0.00000 -0.15708 D2 1.91592 -0.00069 0.00000 0.00554 0.00554 1.92146 D3 -2.27297 -0.00069 0.00000 0.00557 0.00557 -2.26740 D4 1.91593 -0.00069 0.00000 0.00554 0.00554 1.92147 D5 -2.29425 0.00028 0.00000 0.01107 0.01107 -2.28317 D6 -0.19995 0.00028 0.00000 0.01110 0.01110 -0.18885 D7 -2.27297 -0.00069 0.00000 0.00557 0.00557 -2.26740 D8 -0.19996 0.00028 0.00000 0.01110 0.01110 -0.18886 D9 1.89433 0.00029 0.00000 0.01114 0.01113 1.90547 Item Value Threshold Converged? Maximum Force 0.000125 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.008314 0.001800 NO RMS Displacement 0.003598 0.001200 NO Predicted change in Energy=-3.737287D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.749868 -0.084209 1.879852 2 6 0 0.000544 -0.003055 1.091304 3 6 0 1.432206 0.003057 1.663588 4 1 0 1.432280 0.084208 2.752131 5 1 0 -0.217632 0.919187 0.548754 6 1 0 -0.158244 -0.829271 0.396444 7 1 0 1.964251 -0.919189 1.420929 8 1 0 2.026224 0.829272 1.269649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091563 0.000000 3 C 2.194500 1.541818 0.000000 4 H 2.356056 2.194499 1.091563 0.000000 5 H 1.749829 1.092013 2.191829 2.876502 0.000000 6 H 1.762282 1.091181 2.197262 2.985544 1.756084 7 H 2.876498 2.191825 1.092013 1.749828 2.983442 8 H 2.985546 2.197262 1.091181 1.762283 2.358530 6 7 8 6 H 0.000000 7 H 2.358525 0.000000 8 H 2.878395 1.756087 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.3031393 19.6487089 19.6419897 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0537162483 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.68D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000065 0.001274 0.000164 Rot= 1.000000 -0.000106 -0.000000 0.000266 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8543793076 A.U. after 5 cycles NFock= 5 Conv=0.81D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000055480 -0.001645287 -0.000116579 2 6 -0.000058023 0.002509817 0.000115924 3 6 -0.000037921 -0.002509827 0.000124074 4 1 0.000039978 0.001645316 -0.000122598 5 1 0.000000864 0.000000636 -0.000000482 6 1 0.000000380 -0.000000735 0.000000301 7 1 -0.000000306 -0.000000642 -0.000000755 8 1 -0.000000452 0.000000723 0.000000114 ------------------------------------------------------------------- Cartesian Forces: Max 0.002509827 RMS 0.000867933 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001305690 RMS 0.000384031 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 703 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.74D-06 DEPred=-3.74D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.60D-02 DXNew= 5.0454D-01 7.7930D-02 Trust test= 1.00D+00 RLast= 2.60D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01083 0.05242 0.05296 0.05345 0.16000 Eigenvalues --- 0.16000 0.16000 0.16007 0.16009 0.16744 Eigenvalues --- 0.28299 0.34636 0.34636 0.34636 0.34636 Eigenvalues --- 0.34637 0.356741000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.08342981D-02 Quartic linear search produced a step of 0.00233. Iteration 1 RMS(Cart)= 0.00001364 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06276 0.00000 -0.00000 0.00000 0.00000 2.06276 R2 2.91361 -0.00000 0.00000 -0.00001 -0.00001 2.91361 R3 2.06361 0.00000 -0.00000 0.00000 0.00000 2.06361 R4 2.06203 0.00000 0.00000 0.00000 0.00000 2.06204 R5 2.06276 0.00000 -0.00000 0.00000 0.00000 2.06276 R6 2.06361 0.00000 -0.00000 0.00000 0.00000 2.06361 R7 2.06203 0.00000 0.00000 0.00000 0.00000 2.06204 A1 1.95035 -0.00001 0.00000 -0.00002 -0.00002 1.95033 A2 1.85913 0.00044 0.00001 0.00001 0.00001 1.85914 A3 1.87936 -0.00043 -0.00001 0.00001 -0.00000 1.87936 A4 1.94613 0.00023 0.00000 -0.00000 0.00000 1.94613 A5 1.95464 -0.00023 -0.00000 -0.00000 -0.00000 1.95464 A6 1.86921 0.00000 -0.00000 0.00001 0.00001 1.86922 A7 1.95035 -0.00001 0.00000 -0.00002 -0.00002 1.95033 A8 1.94612 0.00023 0.00000 -0.00000 0.00000 1.94613 A9 1.95464 -0.00023 -0.00000 -0.00000 -0.00000 1.95464 A10 1.85913 0.00044 0.00001 0.00001 0.00001 1.85914 A11 1.87936 -0.00043 -0.00001 0.00001 -0.00000 1.87936 A12 1.86921 0.00000 -0.00000 0.00001 0.00001 1.86922 D1 -0.15708 -0.00131 0.00000 0.00000 0.00000 -0.15708 D2 1.92146 -0.00059 0.00001 -0.00000 0.00001 1.92147 D3 -2.26740 -0.00059 0.00001 0.00001 0.00002 -2.26738 D4 1.92147 -0.00059 0.00001 -0.00000 0.00001 1.92148 D5 -2.28317 0.00012 0.00003 -0.00001 0.00002 -2.28316 D6 -0.18885 0.00013 0.00003 0.00000 0.00003 -0.18883 D7 -2.26740 -0.00059 0.00001 0.00001 0.00002 -2.26738 D8 -0.18886 0.00013 0.00003 0.00000 0.00003 -0.18883 D9 1.90547 0.00013 0.00003 0.00001 0.00004 1.90550 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000037 0.001800 YES RMS Displacement 0.000014 0.001200 YES Predicted change in Energy=-3.833331D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0916 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5418 -DE/DX = 0.0 ! ! R3 R(2,5) 1.092 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0912 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0916 -DE/DX = 0.0 ! ! R6 R(3,7) 1.092 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0912 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.7468 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.5201 -DE/DX = 0.0004 ! ! A3 A(1,2,6) 107.6794 -DE/DX = -0.0004 ! ! A4 A(3,2,5) 111.505 -DE/DX = 0.0002 ! ! A5 A(3,2,6) 111.9926 -DE/DX = -0.0002 ! ! A6 A(5,2,6) 107.0978 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.7467 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.5047 -DE/DX = 0.0002 ! ! A9 A(2,3,8) 111.9926 -DE/DX = -0.0002 ! ! A10 A(4,3,7) 106.5201 -DE/DX = 0.0004 ! ! A11 A(4,3,8) 107.6796 -DE/DX = -0.0004 ! ! A12 A(7,3,8) 107.0981 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -9.0002 -DE/DX = -0.0013 ! ! D2 D(1,2,3,7) 110.0916 -DE/DX = -0.0006 ! ! D3 D(1,2,3,8) -129.9126 -DE/DX = -0.0006 ! ! D4 D(5,2,3,4) 110.092 -DE/DX = -0.0006 ! ! D5 D(5,2,3,7) -130.8162 -DE/DX = 0.0001 ! ! D6 D(5,2,3,8) -10.8204 -DE/DX = 0.0001 ! ! D7 D(6,2,3,4) -129.9124 -DE/DX = -0.0006 ! ! D8 D(6,2,3,7) -10.8206 -DE/DX = 0.0001 ! ! D9 D(6,2,3,8) 109.1752 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00067897 RMS(Int)= 0.00126414 Iteration 2 RMS(Cart)= 0.00000157 RMS(Int)= 0.00126413 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126413 Iteration 1 RMS(Cart)= 0.00039853 RMS(Int)= 0.00074205 Iteration 2 RMS(Cart)= 0.00023399 RMS(Int)= 0.00082711 Iteration 3 RMS(Cart)= 0.00013738 RMS(Int)= 0.00094174 Iteration 4 RMS(Cart)= 0.00008066 RMS(Int)= 0.00102411 Iteration 5 RMS(Cart)= 0.00004736 RMS(Int)= 0.00107641 Iteration 6 RMS(Cart)= 0.00002781 RMS(Int)= 0.00110826 Iteration 7 RMS(Cart)= 0.00001633 RMS(Int)= 0.00112733 Iteration 8 RMS(Cart)= 0.00000959 RMS(Int)= 0.00113864 Iteration 9 RMS(Cart)= 0.00000563 RMS(Int)= 0.00114532 Iteration 10 RMS(Cart)= 0.00000330 RMS(Int)= 0.00114925 Iteration 11 RMS(Cart)= 0.00000194 RMS(Int)= 0.00115157 Iteration 12 RMS(Cart)= 0.00000114 RMS(Int)= 0.00115293 Iteration 13 RMS(Cart)= 0.00000067 RMS(Int)= 0.00115373 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.749851 -0.081616 1.880096 2 6 0 0.000594 -0.004248 1.091199 3 6 0 1.432243 0.004249 1.663477 4 1 0 1.432099 0.081616 2.752296 5 1 0 -0.217473 0.918114 0.548806 6 1 0 -0.158480 -0.830335 0.396250 7 1 0 1.964100 -0.918115 1.420857 8 1 0 2.026529 0.830336 1.269671 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091564 0.000000 3 C 2.194500 1.541815 0.000000 4 H 2.355479 2.194499 1.091564 0.000000 5 H 1.747918 1.092013 2.190708 2.876836 0.000000 6 H 1.764115 1.091182 2.198362 2.985389 1.756083 7 H 2.876832 2.190705 1.092013 1.747917 2.981857 8 H 2.985391 2.198362 1.091182 1.764116 2.358579 6 7 8 6 H 0.000000 7 H 2.358575 0.000000 8 H 2.880097 1.756086 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.3039666 19.6496668 19.6411648 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0538126953 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.68D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000046 -0.001104 -0.000114 Rot= 1.000000 0.000092 0.000000 -0.000231 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8543486690 A.U. after 5 cycles NFock= 5 Conv=0.77D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000066288 -0.001954969 -0.000134115 2 6 -0.000081918 0.003198563 0.000139871 3 6 -0.000037109 -0.003198553 0.000157891 4 1 0.000044232 0.001954992 -0.000142759 5 1 0.000009086 -0.000012531 -0.000190055 6 1 -0.000013336 -0.000043576 0.000176035 7 1 0.000124408 0.000012518 -0.000143751 8 1 -0.000111651 0.000043556 0.000136884 ------------------------------------------------------------------- Cartesian Forces: Max 0.003198563 RMS 0.001086692 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001594822 RMS 0.000473657 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 704 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01083 0.05225 0.05296 0.05361 0.16000 Eigenvalues --- 0.16000 0.16000 0.16008 0.16009 0.16744 Eigenvalues --- 0.28299 0.34636 0.34636 0.34636 0.34636 Eigenvalues --- 0.34637 0.356741000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.51010816D-06 EMin= 1.08342888D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00360775 RMS(Int)= 0.00001045 Iteration 2 RMS(Cart)= 0.00001014 RMS(Int)= 0.00000235 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000235 Iteration 1 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000074 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06276 -0.00000 0.00000 -0.00001 -0.00001 2.06274 R2 2.91361 0.00001 0.00000 0.00020 0.00020 2.91381 R3 2.06361 0.00008 0.00000 -0.00006 -0.00006 2.06355 R4 2.06204 -0.00008 0.00000 0.00002 0.00002 2.06205 R5 2.06276 -0.00000 0.00000 -0.00001 -0.00001 2.06274 R6 2.06361 0.00008 0.00000 -0.00006 -0.00006 2.06355 R7 2.06204 -0.00008 0.00000 0.00002 0.00002 2.06206 A1 1.95035 -0.00000 0.00000 0.00005 0.00005 1.95040 A2 1.85620 0.00055 0.00000 0.00339 0.00338 1.85959 A3 1.88221 -0.00053 0.00000 -0.00340 -0.00341 1.87880 A4 1.94457 0.00036 0.00000 0.00183 0.00182 1.94639 A5 1.95619 -0.00035 0.00000 -0.00172 -0.00172 1.95447 A6 1.86921 -0.00000 0.00000 -0.00004 -0.00004 1.86916 A7 1.95035 -0.00000 0.00000 0.00005 0.00005 1.95040 A8 1.94456 0.00036 0.00000 0.00183 0.00182 1.94638 A9 1.95619 -0.00035 0.00000 -0.00172 -0.00172 1.95447 A10 1.85620 0.00055 0.00000 0.00339 0.00338 1.85958 A11 1.88221 -0.00053 0.00000 -0.00340 -0.00340 1.87881 A12 1.86921 -0.00000 0.00000 -0.00004 -0.00004 1.86917 D1 -0.14836 -0.00159 0.00000 0.00000 0.00000 -0.14836 D2 1.92543 -0.00066 0.00000 0.00555 0.00555 1.93098 D3 -2.26346 -0.00066 0.00000 0.00558 0.00558 -2.25788 D4 1.92543 -0.00066 0.00000 0.00555 0.00555 1.93099 D5 -2.28397 0.00027 0.00000 0.01110 0.01110 -2.27286 D6 -0.18967 0.00028 0.00000 0.01113 0.01113 -0.17853 D7 -2.26346 -0.00066 0.00000 0.00558 0.00558 -2.25787 D8 -0.18967 0.00028 0.00000 0.01113 0.01113 -0.17854 D9 1.90463 0.00028 0.00000 0.01116 0.01116 1.91579 Item Value Threshold Converged? Maximum Force 0.000125 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.008324 0.001800 NO RMS Displacement 0.003608 0.001200 NO Predicted change in Energy=-3.748686D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.750127 -0.079511 1.880129 2 6 0 0.000480 -0.002869 1.091325 3 6 0 1.432238 0.002871 1.663647 4 1 0 1.432277 0.079511 2.752510 5 1 0 -0.215969 0.917158 0.544401 6 1 0 -0.159897 -0.832065 0.400374 7 1 0 1.966047 -0.917160 1.416629 8 1 0 2.024713 0.832067 1.273636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091557 0.000000 3 C 2.194623 1.541920 0.000000 4 H 2.355679 2.194622 1.091557 0.000000 5 H 1.750098 1.091982 2.192081 2.879949 0.000000 6 H 1.761926 1.091192 2.197242 2.983041 1.756038 7 H 2.879946 2.192078 1.091982 1.750097 2.981056 8 H 2.983043 2.197242 1.091193 1.761928 2.357896 6 7 8 6 H 0.000000 7 H 2.357892 0.000000 8 H 2.881743 1.756042 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.3074441 19.6460139 19.6399833 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0525596481 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.68D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000062 0.001278 0.000156 Rot= 1.000000 -0.000107 -0.000000 0.000267 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8543524248 A.U. after 5 cycles NFock= 5 Conv=0.83D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000049819 -0.001562976 -0.000104506 2 6 -0.000051943 0.002384333 0.000104062 3 6 -0.000034148 -0.002384343 0.000111291 4 1 0.000035756 0.001563009 -0.000109949 5 1 0.000000845 0.000000625 -0.000000503 6 1 0.000000366 -0.000000712 0.000000264 7 1 -0.000000278 -0.000000633 -0.000000753 8 1 -0.000000417 0.000000697 0.000000094 ------------------------------------------------------------------- Cartesian Forces: Max 0.002384343 RMS 0.000824365 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001239970 RMS 0.000364696 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 704 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.76D-06 DEPred=-3.75D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.60D-02 DXNew= 5.0454D-01 7.8142D-02 Trust test= 1.00D+00 RLast= 2.60D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01081 0.05245 0.05295 0.05342 0.16000 Eigenvalues --- 0.16000 0.16000 0.16007 0.16009 0.16744 Eigenvalues --- 0.28300 0.34636 0.34636 0.34636 0.34636 Eigenvalues --- 0.34637 0.356741000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.08097199D-02 Quartic linear search produced a step of 0.00228. Iteration 1 RMS(Cart)= 0.00001324 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06274 0.00000 -0.00000 0.00000 0.00000 2.06274 R2 2.91381 -0.00000 0.00000 -0.00001 -0.00001 2.91380 R3 2.06355 0.00000 -0.00000 0.00000 0.00000 2.06355 R4 2.06205 0.00000 0.00000 0.00000 0.00000 2.06206 R5 2.06274 0.00000 -0.00000 0.00000 0.00000 2.06274 R6 2.06355 0.00000 -0.00000 0.00000 0.00000 2.06355 R7 2.06206 0.00000 0.00000 0.00000 0.00000 2.06206 A1 1.95040 -0.00000 0.00000 -0.00002 -0.00002 1.95039 A2 1.85959 0.00042 0.00001 0.00001 0.00001 1.85960 A3 1.87880 -0.00040 -0.00001 0.00001 -0.00000 1.87880 A4 1.94639 0.00022 0.00000 -0.00000 0.00000 1.94639 A5 1.95447 -0.00022 -0.00000 -0.00000 -0.00000 1.95447 A6 1.86916 0.00000 -0.00000 0.00001 0.00001 1.86917 A7 1.95040 -0.00000 0.00000 -0.00002 -0.00002 1.95038 A8 1.94638 0.00022 0.00000 -0.00000 0.00000 1.94639 A9 1.95447 -0.00022 -0.00000 -0.00000 -0.00000 1.95447 A10 1.85958 0.00042 0.00001 0.00001 0.00001 1.85960 A11 1.87881 -0.00040 -0.00001 0.00001 -0.00000 1.87880 A12 1.86917 0.00000 -0.00000 0.00001 0.00001 1.86918 D1 -0.14836 -0.00124 0.00000 0.00000 0.00000 -0.14835 D2 1.93098 -0.00056 0.00001 -0.00000 0.00001 1.93099 D3 -2.25788 -0.00056 0.00001 0.00000 0.00002 -2.25786 D4 1.93099 -0.00056 0.00001 -0.00000 0.00001 1.93100 D5 -2.27286 0.00012 0.00003 -0.00001 0.00002 -2.27284 D6 -0.17853 0.00012 0.00003 0.00000 0.00003 -0.17851 D7 -2.25787 -0.00056 0.00001 0.00000 0.00002 -2.25786 D8 -0.17854 0.00012 0.00003 0.00000 0.00003 -0.17851 D9 1.91579 0.00012 0.00003 0.00001 0.00003 1.91583 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000036 0.001800 YES RMS Displacement 0.000013 0.001200 YES Predicted change in Energy=-3.636541D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0916 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5419 -DE/DX = 0.0 ! ! R3 R(2,5) 1.092 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0912 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0916 -DE/DX = 0.0 ! ! R6 R(3,7) 1.092 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0912 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.7498 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.5464 -DE/DX = 0.0004 ! ! A3 A(1,2,6) 107.6475 -DE/DX = -0.0004 ! ! A4 A(3,2,5) 111.5198 -DE/DX = 0.0002 ! ! A5 A(3,2,6) 111.9831 -DE/DX = -0.0002 ! ! A6 A(5,2,6) 107.0952 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.7497 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.5196 -DE/DX = 0.0002 ! ! A9 A(2,3,8) 111.9831 -DE/DX = -0.0002 ! ! A10 A(4,3,7) 106.5463 -DE/DX = 0.0004 ! ! A11 A(4,3,8) 107.6476 -DE/DX = -0.0004 ! ! A12 A(7,3,8) 107.0955 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -8.5002 -DE/DX = -0.0012 ! ! D2 D(1,2,3,7) 110.6371 -DE/DX = -0.0006 ! ! D3 D(1,2,3,8) -129.3667 -DE/DX = -0.0006 ! ! D4 D(5,2,3,4) 110.6374 -DE/DX = -0.0006 ! ! D5 D(5,2,3,7) -130.2254 -DE/DX = 0.0001 ! ! D6 D(5,2,3,8) -10.2292 -DE/DX = 0.0001 ! ! D7 D(6,2,3,4) -129.3666 -DE/DX = -0.0006 ! ! D8 D(6,2,3,7) -10.2294 -DE/DX = 0.0001 ! ! D9 D(6,2,3,8) 109.7668 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00067883 RMS(Int)= 0.00126412 Iteration 2 RMS(Cart)= 0.00000157 RMS(Int)= 0.00126412 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126412 Iteration 1 RMS(Cart)= 0.00039844 RMS(Int)= 0.00074203 Iteration 2 RMS(Cart)= 0.00023393 RMS(Int)= 0.00082709 Iteration 3 RMS(Cart)= 0.00013734 RMS(Int)= 0.00094171 Iteration 4 RMS(Cart)= 0.00008064 RMS(Int)= 0.00102407 Iteration 5 RMS(Cart)= 0.00004734 RMS(Int)= 0.00107636 Iteration 6 RMS(Cart)= 0.00002780 RMS(Int)= 0.00110822 Iteration 7 RMS(Cart)= 0.00001632 RMS(Int)= 0.00112728 Iteration 8 RMS(Cart)= 0.00000958 RMS(Int)= 0.00113859 Iteration 9 RMS(Cart)= 0.00000563 RMS(Int)= 0.00114527 Iteration 10 RMS(Cart)= 0.00000330 RMS(Int)= 0.00114920 Iteration 11 RMS(Cart)= 0.00000194 RMS(Int)= 0.00115151 Iteration 12 RMS(Cart)= 0.00000114 RMS(Int)= 0.00115287 Iteration 13 RMS(Cart)= 0.00000067 RMS(Int)= 0.00115367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.750111 -0.076918 1.880359 2 6 0 0.000527 -0.004061 1.091225 3 6 0 1.432272 0.004063 1.663542 4 1 0 1.432106 0.076918 2.752666 5 1 0 -0.215809 0.916085 0.544457 6 1 0 -0.160130 -0.833130 0.400184 7 1 0 1.965893 -0.916086 1.416560 8 1 0 2.025012 0.833131 1.273658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091558 0.000000 3 C 2.194622 1.541916 0.000000 4 H 2.355134 2.194621 1.091558 0.000000 5 H 1.748190 1.091983 2.190960 2.880280 0.000000 6 H 1.763761 1.091193 2.198343 2.982880 1.756037 7 H 2.880276 2.190957 1.091983 1.748189 2.979469 8 H 2.982881 2.198343 1.091193 1.763762 2.357943 6 7 8 6 H 0.000000 7 H 2.357938 0.000000 8 H 2.883440 1.756040 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.3082277 19.6469232 19.6392106 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0526540145 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.68D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000043 -0.001105 -0.000107 Rot= 1.000000 0.000092 0.000000 -0.000231 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8543231769 A.U. after 5 cycles NFock= 5 Conv=0.76D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000059981 -0.001872594 -0.000121004 2 6 -0.000074661 0.003073219 0.000126581 3 6 -0.000033206 -0.003073212 0.000143258 4 1 0.000039762 0.001872624 -0.000128911 5 1 0.000009282 -0.000013468 -0.000189830 6 1 -0.000013283 -0.000042822 0.000176467 7 1 0.000124111 0.000013453 -0.000143719 8 1 -0.000111986 0.000042800 0.000137158 ------------------------------------------------------------------- Cartesian Forces: Max 0.003073219 RMS 0.001043256 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001528999 RMS 0.000454486 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 705 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01081 0.05228 0.05295 0.05358 0.16000 Eigenvalues --- 0.16000 0.16000 0.16008 0.16009 0.16744 Eigenvalues --- 0.28300 0.34636 0.34636 0.34636 0.34636 Eigenvalues --- 0.34637 0.356741000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.53124845D-06 EMin= 1.08097040D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00361671 RMS(Int)= 0.00001050 Iteration 2 RMS(Cart)= 0.00001019 RMS(Int)= 0.00000236 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000236 Iteration 1 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000074 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06274 -0.00000 0.00000 -0.00001 -0.00001 2.06273 R2 2.91380 0.00001 0.00000 0.00019 0.00019 2.91399 R3 2.06355 0.00008 0.00000 -0.00006 -0.00006 2.06349 R4 2.06206 -0.00008 0.00000 0.00002 0.00002 2.06208 R5 2.06274 -0.00000 0.00000 -0.00001 -0.00001 2.06273 R6 2.06355 0.00008 0.00000 -0.00006 -0.00006 2.06349 R7 2.06206 -0.00008 0.00000 0.00002 0.00002 2.06208 A1 1.95040 -0.00000 0.00000 0.00005 0.00005 1.95045 A2 1.85666 0.00053 0.00000 0.00340 0.00339 1.86006 A3 1.88165 -0.00051 0.00000 -0.00341 -0.00341 1.87824 A4 1.94482 0.00035 0.00000 0.00183 0.00182 1.94665 A5 1.95603 -0.00034 0.00000 -0.00173 -0.00173 1.95430 A6 1.86916 -0.00000 0.00000 -0.00004 -0.00004 1.86912 A7 1.95040 -0.00000 0.00000 0.00005 0.00005 1.95045 A8 1.94482 0.00035 0.00000 0.00183 0.00182 1.94664 A9 1.95603 -0.00034 0.00000 -0.00173 -0.00173 1.95430 A10 1.85666 0.00053 0.00000 0.00340 0.00339 1.86005 A11 1.88165 -0.00051 0.00000 -0.00341 -0.00341 1.87824 A12 1.86917 -0.00000 0.00000 -0.00004 -0.00004 1.86913 D1 -0.13963 -0.00153 0.00000 0.00000 0.00000 -0.13963 D2 1.93495 -0.00063 0.00000 0.00557 0.00557 1.94051 D3 -2.25393 -0.00063 0.00000 0.00560 0.00560 -2.24834 D4 1.93495 -0.00063 0.00000 0.00557 0.00557 1.94052 D5 -2.27365 0.00027 0.00000 0.01113 0.01113 -2.26252 D6 -0.17935 0.00027 0.00000 0.01116 0.01116 -0.16819 D7 -2.25393 -0.00063 0.00000 0.00560 0.00560 -2.24833 D8 -0.17935 0.00027 0.00000 0.01116 0.01116 -0.16819 D9 1.91496 0.00028 0.00000 0.01119 0.01119 1.92615 Item Value Threshold Converged? Maximum Force 0.000125 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.008332 0.001800 NO RMS Displacement 0.003617 0.001200 NO Predicted change in Energy=-3.759609D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.750372 -0.074808 1.880390 2 6 0 0.000419 -0.002679 1.091345 3 6 0 1.432268 0.002680 1.663703 4 1 0 1.432274 0.074807 2.752868 5 1 0 -0.214301 0.915104 0.540048 6 1 0 -0.161556 -0.834844 0.404328 7 1 0 1.967840 -0.915105 1.412326 8 1 0 2.023189 0.834846 1.277644 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091551 0.000000 3 C 2.194739 1.542016 0.000000 4 H 2.355323 2.194737 1.091551 0.000000 5 H 1.750375 1.091951 2.192329 2.883380 0.000000 6 H 1.761567 1.091204 2.197214 2.980503 1.755995 7 H 2.883377 2.192326 1.091951 1.750374 2.978637 8 H 2.980505 2.197214 1.091204 1.761569 2.357297 6 7 8 6 H 0.000000 7 H 2.357293 0.000000 8 H 2.885074 1.755998 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.3115271 19.6434529 19.6380800 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0514610859 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.68D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000059 0.001281 0.000147 Rot= 1.000000 -0.000107 -0.000000 0.000268 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8543269432 A.U. after 5 cycles NFock= 5 Conv=0.85D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000044414 -0.001479166 -0.000093001 2 6 -0.000046134 0.002256555 0.000092763 3 6 -0.000030568 -0.002256564 0.000099100 4 1 0.000031740 0.001479204 -0.000097888 5 1 0.000000825 0.000000612 -0.000000523 6 1 0.000000353 -0.000000688 0.000000226 7 1 -0.000000250 -0.000000623 -0.000000751 8 1 -0.000000381 0.000000671 0.000000074 ------------------------------------------------------------------- Cartesian Forces: Max 0.002256564 RMS 0.000780032 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001173127 RMS 0.000345031 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 705 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.77D-06 DEPred=-3.76D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.61D-02 DXNew= 5.0454D-01 7.8344D-02 Trust test= 1.00D+00 RLast= 2.61D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01079 0.05247 0.05295 0.05339 0.16000 Eigenvalues --- 0.16000 0.16000 0.16007 0.16009 0.16744 Eigenvalues --- 0.28301 0.34636 0.34636 0.34636 0.34636 Eigenvalues --- 0.34637 0.356751000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.07863581D-02 Quartic linear search produced a step of 0.00222. Iteration 1 RMS(Cart)= 0.00001282 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06273 0.00000 -0.00000 0.00000 0.00000 2.06273 R2 2.91399 -0.00000 0.00000 -0.00001 -0.00001 2.91398 R3 2.06349 0.00000 -0.00000 0.00000 0.00000 2.06349 R4 2.06208 0.00000 0.00000 0.00000 0.00000 2.06208 R5 2.06273 0.00000 -0.00000 0.00000 0.00000 2.06273 R6 2.06349 0.00000 -0.00000 0.00000 0.00000 2.06349 R7 2.06208 0.00000 0.00000 0.00000 0.00000 2.06208 A1 1.95045 -0.00000 0.00000 -0.00002 -0.00002 1.95044 A2 1.86006 0.00040 0.00001 0.00001 0.00001 1.86007 A3 1.87824 -0.00038 -0.00001 0.00001 -0.00000 1.87824 A4 1.94665 0.00021 0.00000 -0.00000 0.00000 1.94665 A5 1.95430 -0.00021 -0.00000 -0.00000 -0.00000 1.95430 A6 1.86912 0.00000 -0.00000 0.00001 0.00001 1.86913 A7 1.95045 -0.00000 0.00000 -0.00002 -0.00002 1.95043 A8 1.94664 0.00021 0.00000 -0.00000 0.00000 1.94665 A9 1.95430 -0.00021 -0.00000 -0.00000 -0.00000 1.95430 A10 1.86005 0.00040 0.00001 0.00001 0.00001 1.86007 A11 1.87824 -0.00038 -0.00001 0.00001 -0.00000 1.87824 A12 1.86913 0.00000 -0.00000 0.00001 0.00001 1.86913 D1 -0.13963 -0.00117 0.00000 0.00000 0.00000 -0.13963 D2 1.94051 -0.00053 0.00001 -0.00000 0.00001 1.94052 D3 -2.24834 -0.00053 0.00001 0.00000 0.00002 -2.24832 D4 1.94052 -0.00053 0.00001 -0.00000 0.00001 1.94053 D5 -2.26252 0.00011 0.00002 -0.00001 0.00002 -2.26250 D6 -0.16819 0.00011 0.00002 0.00000 0.00003 -0.16816 D7 -2.24833 -0.00053 0.00001 0.00000 0.00002 -2.24831 D8 -0.16819 0.00011 0.00002 0.00000 0.00003 -0.16816 D9 1.92615 0.00012 0.00002 0.00001 0.00003 1.92618 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000034 0.001800 YES RMS Displacement 0.000013 0.001200 YES Predicted change in Energy=-3.436818D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0916 -DE/DX = 0.0 ! ! R2 R(2,3) 1.542 -DE/DX = 0.0 ! ! R3 R(2,5) 1.092 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0912 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0916 -DE/DX = 0.0 ! ! R6 R(3,7) 1.092 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0912 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.7526 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.5733 -DE/DX = 0.0004 ! ! A3 A(1,2,6) 107.6151 -DE/DX = -0.0004 ! ! A4 A(3,2,5) 111.5348 -DE/DX = 0.0002 ! ! A5 A(3,2,6) 111.9732 -DE/DX = -0.0002 ! ! A6 A(5,2,6) 107.0928 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.7525 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.5345 -DE/DX = 0.0002 ! ! A9 A(2,3,8) 111.9732 -DE/DX = -0.0002 ! ! A10 A(4,3,7) 106.5733 -DE/DX = 0.0004 ! ! A11 A(4,3,8) 107.6153 -DE/DX = -0.0004 ! ! A12 A(7,3,8) 107.093 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -8.0002 -DE/DX = -0.0012 ! ! D2 D(1,2,3,7) 111.1833 -DE/DX = -0.0005 ! ! D3 D(1,2,3,8) -128.8201 -DE/DX = -0.0005 ! ! D4 D(5,2,3,4) 111.1836 -DE/DX = -0.0005 ! ! D5 D(5,2,3,7) -129.6329 -DE/DX = 0.0001 ! ! D6 D(5,2,3,8) -9.6363 -DE/DX = 0.0001 ! ! D7 D(6,2,3,4) -128.8199 -DE/DX = -0.0005 ! ! D8 D(6,2,3,7) -9.6365 -DE/DX = 0.0001 ! ! D9 D(6,2,3,8) 110.3601 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00067869 RMS(Int)= 0.00126411 Iteration 2 RMS(Cart)= 0.00000157 RMS(Int)= 0.00126411 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126411 Iteration 1 RMS(Cart)= 0.00039835 RMS(Int)= 0.00074200 Iteration 2 RMS(Cart)= 0.00023387 RMS(Int)= 0.00082706 Iteration 3 RMS(Cart)= 0.00013731 RMS(Int)= 0.00094168 Iteration 4 RMS(Cart)= 0.00008062 RMS(Int)= 0.00102403 Iteration 5 RMS(Cart)= 0.00004733 RMS(Int)= 0.00107632 Iteration 6 RMS(Cart)= 0.00002779 RMS(Int)= 0.00110817 Iteration 7 RMS(Cart)= 0.00001631 RMS(Int)= 0.00112723 Iteration 8 RMS(Cart)= 0.00000958 RMS(Int)= 0.00113854 Iteration 9 RMS(Cart)= 0.00000562 RMS(Int)= 0.00114522 Iteration 10 RMS(Cart)= 0.00000330 RMS(Int)= 0.00114915 Iteration 11 RMS(Cart)= 0.00000194 RMS(Int)= 0.00115146 Iteration 12 RMS(Cart)= 0.00000114 RMS(Int)= 0.00115282 Iteration 13 RMS(Cart)= 0.00000067 RMS(Int)= 0.00115362 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.750357 -0.072214 1.880606 2 6 0 0.000464 -0.003872 1.091251 3 6 0 1.432300 0.003874 1.663604 4 1 0 1.432114 0.072213 2.753014 5 1 0 -0.214140 0.914031 0.540108 6 1 0 -0.161785 -0.835909 0.404142 7 1 0 1.967682 -0.914032 1.412258 8 1 0 2.023483 0.835910 1.277667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091552 0.000000 3 C 2.194738 1.542013 0.000000 4 H 2.354811 2.194736 1.091551 0.000000 5 H 1.748469 1.091952 2.191209 2.883707 0.000000 6 H 1.763404 1.091205 2.198315 2.980336 1.755994 7 H 2.883703 2.191206 1.091952 1.748468 2.977047 8 H 2.980338 2.198315 1.091205 1.763406 2.357340 6 7 8 6 H 0.000000 7 H 2.357336 0.000000 8 H 2.886766 1.755997 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.3122666 19.6443135 19.6373594 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0515532815 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.68D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000041 -0.001105 -0.000101 Rot= 1.000000 0.000092 0.000000 -0.000231 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8542991095 A.U. after 5 cycles NFock= 5 Conv=0.74D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000053933 -0.001788726 -0.000108465 2 6 -0.000067663 0.002945579 0.000113856 3 6 -0.000029505 -0.002945574 0.000129213 4 1 0.000035501 0.001788762 -0.000115656 5 1 0.000009474 -0.000014403 -0.000189597 6 1 -0.000013226 -0.000042063 0.000176898 7 1 0.000123810 0.000014387 -0.000143678 8 1 -0.000112323 0.000042039 0.000137428 ------------------------------------------------------------------- Cartesian Forces: Max 0.002945579 RMS 0.000999070 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001462059 RMS 0.000435008 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 706 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01079 0.05230 0.05295 0.05355 0.16000 Eigenvalues --- 0.16000 0.16000 0.16008 0.16009 0.16744 Eigenvalues --- 0.28301 0.34636 0.34636 0.34636 0.34636 Eigenvalues --- 0.34637 0.356751000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.55139218D-06 EMin= 1.07863359D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00362526 RMS(Int)= 0.00001055 Iteration 2 RMS(Cart)= 0.00001024 RMS(Int)= 0.00000237 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000237 Iteration 1 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000074 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06273 -0.00000 0.00000 -0.00001 -0.00001 2.06272 R2 2.91398 0.00001 0.00000 0.00018 0.00018 2.91416 R3 2.06349 0.00008 0.00000 -0.00006 -0.00006 2.06343 R4 2.06208 -0.00008 0.00000 0.00002 0.00002 2.06210 R5 2.06273 -0.00000 0.00000 -0.00001 -0.00001 2.06272 R6 2.06349 0.00008 0.00000 -0.00006 -0.00006 2.06343 R7 2.06208 -0.00008 0.00000 0.00002 0.00002 2.06210 A1 1.95045 -0.00000 0.00000 0.00005 0.00004 1.95050 A2 1.85714 0.00050 0.00000 0.00341 0.00340 1.86054 A3 1.88109 -0.00049 0.00000 -0.00342 -0.00342 1.87767 A4 1.94509 0.00034 0.00000 0.00183 0.00183 1.94691 A5 1.95586 -0.00033 0.00000 -0.00173 -0.00173 1.95412 A6 1.86912 -0.00000 0.00000 -0.00004 -0.00004 1.86908 A7 1.95045 -0.00000 0.00000 0.00005 0.00004 1.95050 A8 1.94508 0.00034 0.00000 0.00183 0.00183 1.94691 A9 1.95586 -0.00033 0.00000 -0.00173 -0.00173 1.95412 A10 1.85713 0.00050 0.00000 0.00341 0.00340 1.86054 A11 1.88109 -0.00049 0.00000 -0.00342 -0.00342 1.87767 A12 1.86912 -0.00000 0.00000 -0.00004 -0.00004 1.86908 D1 -0.13090 -0.00146 0.00000 0.00000 0.00000 -0.13090 D2 1.94448 -0.00060 0.00000 0.00558 0.00558 1.95006 D3 -2.24439 -0.00060 0.00000 0.00561 0.00561 -2.23878 D4 1.94449 -0.00060 0.00000 0.00558 0.00558 1.95007 D5 -2.26332 0.00026 0.00000 0.01116 0.01116 -2.25215 D6 -0.16900 0.00026 0.00000 0.01119 0.01119 -0.15781 D7 -2.24439 -0.00060 0.00000 0.00561 0.00561 -2.23878 D8 -0.16900 0.00026 0.00000 0.01119 0.01119 -0.15781 D9 1.92531 0.00027 0.00000 0.01122 0.01122 1.93653 Item Value Threshold Converged? Maximum Force 0.000125 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.008340 0.001800 NO RMS Displacement 0.003625 0.001200 NO Predicted change in Energy=-3.770038D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.750603 -0.070098 1.880635 2 6 0 0.000362 -0.002485 1.091363 3 6 0 1.432297 0.002487 1.663756 4 1 0 1.432272 0.070097 2.753205 5 1 0 -0.212629 0.913025 0.535695 6 1 0 -0.163220 -0.837606 0.408305 7 1 0 1.969630 -0.913026 1.408020 8 1 0 2.021653 0.837608 1.281672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091545 0.000000 3 C 2.194848 1.542107 0.000000 4 H 2.354990 2.194847 1.091545 0.000000 5 H 1.750660 1.091921 2.192575 2.886794 0.000000 6 H 1.761205 1.091217 2.197177 2.977932 1.755955 7 H 2.886791 2.192572 1.091921 1.750659 2.976183 8 H 2.977934 2.197178 1.091217 1.761207 2.356732 6 7 8 6 H 0.000000 7 H 2.356728 0.000000 8 H 2.888388 1.755958 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.3153840 19.6410294 19.6362817 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0504218911 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.68D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000055 0.001285 0.000139 Rot= 1.000000 -0.000107 -0.000000 0.000268 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8543028859 A.U. after 5 cycles NFock= 5 Conv=0.88D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000039276 -0.001393931 -0.000082085 2 6 -0.000040607 0.002126594 0.000082048 3 6 -0.000027184 -0.002126602 0.000087527 4 1 0.000027939 0.001393972 -0.000086439 5 1 0.000000804 0.000000598 -0.000000543 6 1 0.000000339 -0.000000664 0.000000188 7 1 -0.000000221 -0.000000611 -0.000000748 8 1 -0.000000345 0.000000645 0.000000052 ------------------------------------------------------------------- Cartesian Forces: Max 0.002126602 RMS 0.000734970 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001105215 RMS 0.000325053 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 706 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.78D-06 DEPred=-3.77D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.62D-02 DXNew= 5.0454D-01 7.8537D-02 Trust test= 1.00D+00 RLast= 2.62D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01076 0.05249 0.05294 0.05336 0.16000 Eigenvalues --- 0.16000 0.16000 0.16006 0.16009 0.16744 Eigenvalues --- 0.28302 0.34636 0.34636 0.34636 0.34636 Eigenvalues --- 0.34637 0.356751000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.07642372D-02 Quartic linear search produced a step of 0.00217. Iteration 1 RMS(Cart)= 0.00001239 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06272 0.00000 -0.00000 0.00000 0.00000 2.06272 R2 2.91416 -0.00000 0.00000 -0.00001 -0.00001 2.91415 R3 2.06343 0.00000 -0.00000 0.00000 0.00000 2.06343 R4 2.06210 0.00000 0.00000 0.00000 0.00000 2.06210 R5 2.06272 0.00000 -0.00000 0.00000 0.00000 2.06272 R6 2.06343 0.00000 -0.00000 0.00000 0.00000 2.06343 R7 2.06210 0.00000 0.00000 0.00000 0.00000 2.06210 A1 1.95050 -0.00000 0.00000 -0.00002 -0.00002 1.95048 A2 1.86054 0.00037 0.00001 0.00001 0.00001 1.86055 A3 1.87767 -0.00036 -0.00001 0.00001 -0.00000 1.87767 A4 1.94691 0.00020 0.00000 -0.00000 0.00000 1.94691 A5 1.95412 -0.00020 -0.00000 -0.00000 -0.00000 1.95412 A6 1.86908 0.00000 -0.00000 0.00001 0.00001 1.86909 A7 1.95050 -0.00000 0.00000 -0.00002 -0.00002 1.95048 A8 1.94691 0.00020 0.00000 -0.00000 0.00000 1.94691 A9 1.95412 -0.00020 -0.00000 -0.00000 -0.00000 1.95412 A10 1.86054 0.00037 0.00001 0.00001 0.00001 1.86055 A11 1.87767 -0.00036 -0.00001 0.00001 -0.00000 1.87767 A12 1.86908 0.00000 -0.00000 0.00001 0.00001 1.86909 D1 -0.13090 -0.00111 0.00000 0.00000 0.00000 -0.13090 D2 1.95006 -0.00050 0.00001 -0.00000 0.00001 1.95007 D3 -2.23878 -0.00050 0.00001 0.00000 0.00002 -2.23876 D4 1.95007 -0.00050 0.00001 -0.00000 0.00001 1.95008 D5 -2.25215 0.00010 0.00002 -0.00001 0.00002 -2.25214 D6 -0.15781 0.00011 0.00002 0.00000 0.00002 -0.15779 D7 -2.23878 -0.00050 0.00001 0.00000 0.00002 -2.23876 D8 -0.15781 0.00011 0.00002 0.00000 0.00002 -0.15779 D9 1.93653 0.00011 0.00002 0.00001 0.00003 1.93656 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000033 0.001800 YES RMS Displacement 0.000012 0.001200 YES Predicted change in Energy=-3.234320D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0915 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5421 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0919 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0912 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0915 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0919 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0912 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.7553 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.6009 -DE/DX = 0.0004 ! ! A3 A(1,2,6) 107.5825 -DE/DX = -0.0004 ! ! A4 A(3,2,5) 111.5498 -DE/DX = 0.0002 ! ! A5 A(3,2,6) 111.963 -DE/DX = -0.0002 ! ! A6 A(5,2,6) 107.0904 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.7552 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.5496 -DE/DX = 0.0002 ! ! A9 A(2,3,8) 111.963 -DE/DX = -0.0002 ! ! A10 A(4,3,7) 106.6008 -DE/DX = 0.0004 ! ! A11 A(4,3,8) 107.5827 -DE/DX = -0.0004 ! ! A12 A(7,3,8) 107.0907 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -7.5002 -DE/DX = -0.0011 ! ! D2 D(1,2,3,7) 111.7303 -DE/DX = -0.0005 ! ! D3 D(1,2,3,8) -128.2727 -DE/DX = -0.0005 ! ! D4 D(5,2,3,4) 111.7307 -DE/DX = -0.0005 ! ! D5 D(5,2,3,7) -129.0389 -DE/DX = 0.0001 ! ! D6 D(5,2,3,8) -9.0419 -DE/DX = 0.0001 ! ! D7 D(6,2,3,4) -128.2725 -DE/DX = -0.0005 ! ! D8 D(6,2,3,7) -9.042 -DE/DX = 0.0001 ! ! D9 D(6,2,3,8) 110.9549 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00067856 RMS(Int)= 0.00126410 Iteration 2 RMS(Cart)= 0.00000157 RMS(Int)= 0.00126409 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126409 Iteration 1 RMS(Cart)= 0.00039827 RMS(Int)= 0.00074198 Iteration 2 RMS(Cart)= 0.00023382 RMS(Int)= 0.00082704 Iteration 3 RMS(Cart)= 0.00013728 RMS(Int)= 0.00094165 Iteration 4 RMS(Cart)= 0.00008059 RMS(Int)= 0.00102400 Iteration 5 RMS(Cart)= 0.00004732 RMS(Int)= 0.00107629 Iteration 6 RMS(Cart)= 0.00002778 RMS(Int)= 0.00110813 Iteration 7 RMS(Cart)= 0.00001631 RMS(Int)= 0.00112719 Iteration 8 RMS(Cart)= 0.00000958 RMS(Int)= 0.00113850 Iteration 9 RMS(Cart)= 0.00000562 RMS(Int)= 0.00114517 Iteration 10 RMS(Cart)= 0.00000330 RMS(Int)= 0.00114910 Iteration 11 RMS(Cart)= 0.00000194 RMS(Int)= 0.00115142 Iteration 12 RMS(Cart)= 0.00000114 RMS(Int)= 0.00115278 Iteration 13 RMS(Cart)= 0.00000067 RMS(Int)= 0.00115358 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.750589 -0.067503 1.880838 2 6 0 0.000404 -0.003679 1.091276 3 6 0 1.432327 0.003681 1.663664 4 1 0 1.432123 0.067503 2.753342 5 1 0 -0.212467 0.911951 0.535759 6 1 0 -0.163446 -0.838671 0.408123 7 1 0 1.969468 -0.911953 1.407954 8 1 0 2.021942 0.838673 1.281696 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091546 0.000000 3 C 2.194847 1.542104 0.000000 4 H 2.354511 2.194846 1.091546 0.000000 5 H 1.748755 1.091921 2.191454 2.887117 0.000000 6 H 1.763044 1.091218 2.198279 2.977758 1.755954 7 H 2.887114 2.191451 1.091921 1.748754 2.974591 8 H 2.977760 2.198279 1.091218 1.763046 2.356772 6 7 8 6 H 0.000000 7 H 2.356768 0.000000 8 H 2.890075 1.755956 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.3160789 19.6418412 19.6356130 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0505118294 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.68D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000038 -0.001106 -0.000094 Rot= 1.000000 0.000092 0.000000 -0.000231 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8542764887 A.U. after 5 cycles NFock= 5 Conv=0.73D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000048154 -0.001703438 -0.000096517 2 6 -0.000060938 0.002815752 0.000101715 3 6 -0.000026009 -0.002815749 0.000115779 4 1 0.000031453 0.001703479 -0.000103016 5 1 0.000009661 -0.000015337 -0.000189354 6 1 -0.000013165 -0.000041297 0.000177327 7 1 0.000123507 0.000015319 -0.000143628 8 1 -0.000112663 0.000041271 0.000137693 ------------------------------------------------------------------- Cartesian Forces: Max 0.002815752 RMS 0.000954175 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001394058 RMS 0.000415244 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 707 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01076 0.05232 0.05294 0.05352 0.16000 Eigenvalues --- 0.16000 0.16000 0.16008 0.16009 0.16744 Eigenvalues --- 0.28302 0.34636 0.34636 0.34636 0.34636 Eigenvalues --- 0.34637 0.356751000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.57050411D-06 EMin= 1.07642092D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00363339 RMS(Int)= 0.00001060 Iteration 2 RMS(Cart)= 0.00001028 RMS(Int)= 0.00000238 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000238 Iteration 1 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000074 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06272 -0.00000 0.00000 -0.00001 -0.00001 2.06271 R2 2.91415 0.00001 0.00000 0.00017 0.00017 2.91432 R3 2.06343 0.00008 0.00000 -0.00006 -0.00006 2.06337 R4 2.06210 -0.00008 0.00000 0.00002 0.00002 2.06213 R5 2.06272 -0.00000 0.00000 -0.00001 -0.00001 2.06271 R6 2.06343 0.00008 0.00000 -0.00006 -0.00006 2.06337 R7 2.06210 -0.00008 0.00000 0.00002 0.00002 2.06213 A1 1.95050 -0.00000 0.00000 0.00005 0.00004 1.95054 A2 1.85762 0.00048 0.00000 0.00341 0.00341 1.86103 A3 1.88052 -0.00047 0.00000 -0.00342 -0.00343 1.87709 A4 1.94535 0.00032 0.00000 0.00183 0.00183 1.94717 A5 1.95568 -0.00031 0.00000 -0.00174 -0.00174 1.95394 A6 1.86908 -0.00000 0.00000 -0.00004 -0.00003 1.86904 A7 1.95050 -0.00000 0.00000 0.00005 0.00004 1.95054 A8 1.94534 0.00032 0.00000 0.00183 0.00183 1.94717 A9 1.95568 -0.00031 0.00000 -0.00174 -0.00174 1.95394 A10 1.85762 0.00048 0.00000 0.00341 0.00341 1.86103 A11 1.88052 -0.00047 0.00000 -0.00342 -0.00343 1.87710 A12 1.86908 -0.00000 0.00000 -0.00004 -0.00003 1.86905 D1 -0.12218 -0.00139 0.00000 0.00000 0.00000 -0.12218 D2 1.95403 -0.00057 0.00000 0.00559 0.00560 1.95962 D3 -2.23484 -0.00057 0.00000 0.00562 0.00562 -2.22921 D4 1.95403 -0.00057 0.00000 0.00559 0.00560 1.95963 D5 -2.25295 0.00025 0.00000 0.01119 0.01119 -2.24176 D6 -0.15863 0.00026 0.00000 0.01122 0.01122 -0.14741 D7 -2.23483 -0.00057 0.00000 0.00562 0.00562 -2.22921 D8 -0.15863 0.00026 0.00000 0.01122 0.01122 -0.14741 D9 1.93569 0.00026 0.00000 0.01125 0.01124 1.94694 Item Value Threshold Converged? Maximum Force 0.000125 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.008346 0.001800 NO RMS Displacement 0.003633 0.001200 NO Predicted change in Energy=-3.779955D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.750820 -0.065382 1.880865 2 6 0 0.000308 -0.002289 1.091381 3 6 0 1.432324 0.002290 1.663806 4 1 0 1.432271 0.065382 2.753521 5 1 0 -0.210953 0.910920 0.531342 6 1 0 -0.164890 -0.840351 0.412305 7 1 0 1.971416 -0.910921 1.403711 8 1 0 2.020106 0.840353 1.285720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091540 0.000000 3 C 2.194951 1.542193 0.000000 4 H 2.354679 2.194950 1.091540 0.000000 5 H 1.750952 1.091891 2.192816 2.890190 0.000000 6 H 1.760841 1.091231 2.197133 2.975327 1.755917 7 H 2.890187 2.192813 1.091891 1.750951 2.973696 8 H 2.975329 2.197133 1.091231 1.760843 2.356202 6 7 8 6 H 0.000000 7 H 2.356198 0.000000 8 H 2.891682 1.755919 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.3190106 19.6387465 19.6345901 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0494433419 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.68D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000052 0.001288 0.000130 Rot= 1.000000 -0.000107 -0.000000 0.000269 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8542802747 A.U. after 5 cycles NFock= 5 Conv=0.90D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000034416 -0.001307346 -0.000071777 2 6 -0.000035374 0.001994565 0.000071935 3 6 -0.000024003 -0.001994572 0.000076593 4 1 0.000024356 0.001307390 -0.000075623 5 1 0.000000780 0.000000582 -0.000000563 6 1 0.000000325 -0.000000641 0.000000149 7 1 -0.000000192 -0.000000598 -0.000000745 8 1 -0.000000309 0.000000620 0.000000030 ------------------------------------------------------------------- Cartesian Forces: Max 0.001994572 RMS 0.000689219 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001036291 RMS 0.000304779 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 707 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.79D-06 DEPred=-3.78D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.62D-02 DXNew= 5.0454D-01 7.8721D-02 Trust test= 1.00D+00 RLast= 2.62D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01074 0.05251 0.05294 0.05333 0.16000 Eigenvalues --- 0.16000 0.16000 0.16006 0.16009 0.16744 Eigenvalues --- 0.28302 0.34636 0.34636 0.34636 0.34636 Eigenvalues --- 0.34637 0.356761000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.07433792D-02 Quartic linear search produced a step of 0.00211. Iteration 1 RMS(Cart)= 0.00001194 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06271 0.00000 -0.00000 0.00000 0.00000 2.06271 R2 2.91432 -0.00000 0.00000 -0.00001 -0.00001 2.91432 R3 2.06337 0.00000 -0.00000 0.00000 0.00000 2.06337 R4 2.06213 0.00000 0.00000 0.00000 0.00000 2.06213 R5 2.06271 0.00000 -0.00000 0.00000 0.00000 2.06271 R6 2.06337 0.00000 -0.00000 0.00000 0.00000 2.06337 R7 2.06213 0.00000 0.00000 0.00000 0.00000 2.06213 A1 1.95054 -0.00000 0.00000 -0.00001 -0.00001 1.95053 A2 1.86103 0.00035 0.00001 0.00001 0.00001 1.86104 A3 1.87709 -0.00034 -0.00001 0.00001 -0.00000 1.87709 A4 1.94717 0.00019 0.00000 -0.00000 0.00000 1.94718 A5 1.95394 -0.00019 -0.00000 -0.00000 -0.00000 1.95393 A6 1.86904 0.00000 -0.00000 0.00001 0.00001 1.86905 A7 1.95054 -0.00000 0.00000 -0.00001 -0.00001 1.95052 A8 1.94717 0.00019 0.00000 -0.00000 0.00000 1.94717 A9 1.95394 -0.00019 -0.00000 -0.00000 -0.00000 1.95393 A10 1.86103 0.00035 0.00001 0.00001 0.00001 1.86104 A11 1.87710 -0.00034 -0.00001 0.00001 -0.00000 1.87710 A12 1.86905 0.00000 -0.00000 0.00001 0.00001 1.86905 D1 -0.12218 -0.00104 0.00000 0.00000 0.00000 -0.12217 D2 1.95962 -0.00047 0.00001 -0.00000 0.00001 1.95963 D3 -2.22921 -0.00047 0.00001 0.00000 0.00002 -2.22920 D4 1.95963 -0.00047 0.00001 -0.00000 0.00001 1.95964 D5 -2.24176 0.00010 0.00002 -0.00001 0.00002 -2.24174 D6 -0.14741 0.00010 0.00002 0.00000 0.00002 -0.14739 D7 -2.22921 -0.00047 0.00001 0.00000 0.00002 -2.22920 D8 -0.14741 0.00010 0.00002 0.00000 0.00002 -0.14739 D9 1.94694 0.00010 0.00002 0.00001 0.00003 1.94697 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000031 0.001800 YES RMS Displacement 0.000012 0.001200 YES Predicted change in Energy=-3.029201D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0915 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5422 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0919 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0912 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0915 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0919 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0912 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.7578 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.6291 -DE/DX = 0.0003 ! ! A3 A(1,2,6) 107.5495 -DE/DX = -0.0003 ! ! A4 A(3,2,5) 111.5649 -DE/DX = 0.0002 ! ! A5 A(3,2,6) 111.9524 -DE/DX = -0.0002 ! ! A6 A(5,2,6) 107.0883 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.7577 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.5647 -DE/DX = 0.0002 ! ! A9 A(2,3,8) 111.9524 -DE/DX = -0.0002 ! ! A10 A(4,3,7) 106.629 -DE/DX = 0.0003 ! ! A11 A(4,3,8) 107.5497 -DE/DX = -0.0003 ! ! A12 A(7,3,8) 107.0885 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -7.0002 -DE/DX = -0.001 ! ! D2 D(1,2,3,7) 112.2781 -DE/DX = -0.0005 ! ! D3 D(1,2,3,8) -127.7246 -DE/DX = -0.0005 ! ! D4 D(5,2,3,4) 112.2784 -DE/DX = -0.0005 ! ! D5 D(5,2,3,7) -128.4434 -DE/DX = 0.0001 ! ! D6 D(5,2,3,8) -8.446 -DE/DX = 0.0001 ! ! D7 D(6,2,3,4) -127.7244 -DE/DX = -0.0005 ! ! D8 D(6,2,3,7) -8.4461 -DE/DX = 0.0001 ! ! D9 D(6,2,3,8) 111.5512 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00067844 RMS(Int)= 0.00126408 Iteration 2 RMS(Cart)= 0.00000157 RMS(Int)= 0.00126408 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126408 Iteration 1 RMS(Cart)= 0.00039819 RMS(Int)= 0.00074196 Iteration 2 RMS(Cart)= 0.00023377 RMS(Int)= 0.00082702 Iteration 3 RMS(Cart)= 0.00013725 RMS(Int)= 0.00094162 Iteration 4 RMS(Cart)= 0.00008058 RMS(Int)= 0.00102397 Iteration 5 RMS(Cart)= 0.00004731 RMS(Int)= 0.00107625 Iteration 6 RMS(Cart)= 0.00002777 RMS(Int)= 0.00110810 Iteration 7 RMS(Cart)= 0.00001630 RMS(Int)= 0.00112715 Iteration 8 RMS(Cart)= 0.00000957 RMS(Int)= 0.00113845 Iteration 9 RMS(Cart)= 0.00000562 RMS(Int)= 0.00114513 Iteration 10 RMS(Cart)= 0.00000330 RMS(Int)= 0.00114906 Iteration 11 RMS(Cart)= 0.00000194 RMS(Int)= 0.00115137 Iteration 12 RMS(Cart)= 0.00000114 RMS(Int)= 0.00115273 Iteration 13 RMS(Cart)= 0.00000067 RMS(Int)= 0.00115353 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.750807 -0.062787 1.881054 2 6 0 0.000347 -0.003483 1.091300 3 6 0 1.432351 0.003484 1.663720 4 1 0 1.432131 0.062787 2.753648 5 1 0 -0.210789 0.909847 0.531410 6 1 0 -0.165113 -0.841417 0.412127 7 1 0 1.971250 -0.909848 1.403647 8 1 0 2.020390 0.841418 1.285745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091540 0.000000 3 C 2.194950 1.542190 0.000000 4 H 2.354232 2.194949 1.091540 0.000000 5 H 1.749050 1.091891 2.191696 2.890509 0.000000 6 H 1.762682 1.091232 2.198234 2.975146 1.755916 7 H 2.890506 2.191693 1.091891 1.749048 2.972101 8 H 2.975149 2.198235 1.091232 1.762684 2.356239 6 7 8 6 H 0.000000 7 H 2.356235 0.000000 8 H 2.893365 1.755918 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.3196605 19.6395093 19.6339734 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0495309314 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.68D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000035 -0.001106 -0.000088 Rot= 1.000000 0.000092 0.000000 -0.000231 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8542553351 A.U. after 5 cycles NFock= 5 Conv=0.71D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000042655 -0.001616803 -0.000085181 2 6 -0.000054497 0.002683854 0.000090179 3 6 -0.000022723 -0.002683854 0.000102978 4 1 0.000027624 0.001616850 -0.000091012 5 1 0.000009844 -0.000016269 -0.000189102 6 1 -0.000013099 -0.000040525 0.000177755 7 1 0.000123200 0.000016250 -0.000143569 8 1 -0.000113005 0.000040497 0.000137953 ------------------------------------------------------------------- Cartesian Forces: Max 0.002683854 RMS 0.000908611 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001325053 RMS 0.000395213 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 708 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01074 0.05234 0.05294 0.05349 0.16000 Eigenvalues --- 0.16000 0.16000 0.16008 0.16009 0.16744 Eigenvalues --- 0.28302 0.34636 0.34636 0.34636 0.34636 Eigenvalues --- 0.34637 0.356761000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.58855078D-06 EMin= 1.07433458D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00364107 RMS(Int)= 0.00001065 Iteration 2 RMS(Cart)= 0.00001033 RMS(Int)= 0.00000239 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000239 Iteration 1 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000074 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06271 -0.00000 0.00000 -0.00001 -0.00001 2.06270 R2 2.91432 0.00001 0.00000 0.00016 0.00016 2.91448 R3 2.06337 0.00008 0.00000 -0.00006 -0.00006 2.06332 R4 2.06213 -0.00008 0.00000 0.00003 0.00003 2.06215 R5 2.06271 -0.00000 0.00000 -0.00001 -0.00001 2.06270 R6 2.06337 0.00008 0.00000 -0.00006 -0.00006 2.06332 R7 2.06213 -0.00008 0.00000 0.00003 0.00003 2.06215 A1 1.95054 -0.00000 0.00000 0.00004 0.00004 1.95058 A2 1.85811 0.00046 0.00000 0.00342 0.00342 1.86153 A3 1.87995 -0.00044 0.00000 -0.00343 -0.00343 1.87651 A4 1.94561 0.00031 0.00000 0.00183 0.00183 1.94744 A5 1.95549 -0.00030 0.00000 -0.00174 -0.00175 1.95375 A6 1.86904 -0.00000 0.00000 -0.00003 -0.00003 1.86901 A7 1.95054 -0.00000 0.00000 0.00004 0.00004 1.95058 A8 1.94561 0.00031 0.00000 0.00183 0.00183 1.94744 A9 1.95549 -0.00030 0.00000 -0.00174 -0.00175 1.95375 A10 1.85811 0.00046 0.00000 0.00342 0.00342 1.86153 A11 1.87995 -0.00044 0.00000 -0.00343 -0.00343 1.87652 A12 1.86904 -0.00000 0.00000 -0.00003 -0.00003 1.86901 D1 -0.11345 -0.00133 0.00000 0.00000 0.00000 -0.11345 D2 1.96359 -0.00054 0.00000 0.00561 0.00561 1.96919 D3 -2.22527 -0.00054 0.00000 0.00563 0.00563 -2.21964 D4 1.96359 -0.00054 0.00000 0.00561 0.00561 1.96920 D5 -2.24256 0.00025 0.00000 0.01121 0.01122 -2.23134 D6 -0.14823 0.00025 0.00000 0.01124 0.01124 -0.13699 D7 -2.22527 -0.00054 0.00000 0.00563 0.00563 -2.21963 D8 -0.14823 0.00025 0.00000 0.01124 0.01124 -0.13699 D9 1.94610 0.00025 0.00000 0.01127 0.01127 1.95737 Item Value Threshold Converged? Maximum Force 0.000125 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.008350 0.001800 NO RMS Displacement 0.003641 0.001200 NO Predicted change in Energy=-3.789343D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.751022 -0.060661 1.881079 2 6 0 0.000257 -0.002089 1.091398 3 6 0 1.432349 0.002091 1.663853 4 1 0 1.432270 0.060660 2.753815 5 1 0 -0.209273 0.908790 0.526991 6 1 0 -0.166565 -0.843079 0.416326 7 1 0 1.973198 -0.908791 1.399401 8 1 0 2.018547 0.843080 1.289788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091535 0.000000 3 C 2.195048 1.542274 0.000000 4 H 2.354390 2.195046 1.091535 0.000000 5 H 1.751252 1.091860 2.193053 2.893567 0.000000 6 H 1.760474 1.091245 2.197080 2.972688 1.755881 7 H 2.893565 2.193051 1.091860 1.751251 2.971175 8 H 2.972690 2.197081 1.091245 1.760477 2.355708 6 7 8 6 H 0.000000 7 H 2.355704 0.000000 8 H 2.894958 1.755883 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.3224029 19.6366072 19.6330072 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0485266478 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.68D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000048 0.001291 0.000121 Rot= 1.000000 -0.000108 -0.000000 0.000270 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8542591302 A.U. after 5 cycles NFock= 5 Conv=0.92D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000029844 -0.001219488 -0.000062097 2 6 -0.000030448 0.001860586 0.000062442 3 6 -0.000021027 -0.001860592 0.000066320 4 1 0.000020997 0.001219535 -0.000065460 5 1 0.000000755 0.000000565 -0.000000582 6 1 0.000000312 -0.000000618 0.000000109 7 1 -0.000000161 -0.000000582 -0.000000741 8 1 -0.000000273 0.000000595 0.000000008 ------------------------------------------------------------------- Cartesian Forces: Max 0.001860592 RMS 0.000642817 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000966414 RMS 0.000284224 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 708 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.80D-06 DEPred=-3.79D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.63D-02 DXNew= 5.0454D-01 7.8894D-02 Trust test= 1.00D+00 RLast= 2.63D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01072 0.05254 0.05293 0.05330 0.16000 Eigenvalues --- 0.16000 0.16000 0.16006 0.16009 0.16744 Eigenvalues --- 0.28303 0.34636 0.34636 0.34636 0.34636 Eigenvalues --- 0.34637 0.356761000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.07238063D-02 Quartic linear search produced a step of 0.00205. Iteration 1 RMS(Cart)= 0.00001149 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06270 0.00000 -0.00000 0.00000 0.00000 2.06270 R2 2.91448 -0.00000 0.00000 -0.00001 -0.00001 2.91447 R3 2.06332 0.00000 -0.00000 0.00000 0.00000 2.06332 R4 2.06215 0.00000 0.00000 0.00000 0.00000 2.06216 R5 2.06270 0.00000 -0.00000 0.00000 0.00000 2.06270 R6 2.06332 0.00000 -0.00000 0.00000 0.00000 2.06332 R7 2.06215 0.00000 0.00000 0.00000 0.00000 2.06216 A1 1.95058 -0.00000 0.00000 -0.00001 -0.00001 1.95057 A2 1.86153 0.00032 0.00001 0.00001 0.00001 1.86154 A3 1.87651 -0.00032 -0.00001 0.00001 -0.00000 1.87651 A4 1.94744 0.00017 0.00000 -0.00000 0.00000 1.94744 A5 1.95375 -0.00017 -0.00000 -0.00000 -0.00000 1.95374 A6 1.86901 0.00000 -0.00000 0.00001 0.00001 1.86901 A7 1.95058 -0.00000 0.00000 -0.00001 -0.00001 1.95057 A8 1.94744 0.00017 0.00000 -0.00000 0.00000 1.94744 A9 1.95375 -0.00017 -0.00000 -0.00000 -0.00000 1.95374 A10 1.86153 0.00032 0.00001 0.00001 0.00001 1.86154 A11 1.87652 -0.00032 -0.00001 0.00001 -0.00000 1.87652 A12 1.86901 0.00000 -0.00000 0.00001 0.00001 1.86902 D1 -0.11345 -0.00097 0.00000 0.00000 0.00000 -0.11345 D2 1.96919 -0.00044 0.00001 -0.00000 0.00001 1.96920 D3 -2.21964 -0.00044 0.00001 0.00000 0.00002 -2.21962 D4 1.96920 -0.00044 0.00001 -0.00000 0.00001 1.96921 D5 -2.23134 0.00009 0.00002 -0.00001 0.00002 -2.23132 D6 -0.13699 0.00009 0.00002 0.00000 0.00002 -0.13696 D7 -2.21963 -0.00044 0.00001 0.00000 0.00002 -2.21962 D8 -0.13699 0.00009 0.00002 0.00000 0.00002 -0.13697 D9 1.95737 0.00010 0.00002 0.00001 0.00003 1.95740 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000030 0.001800 YES RMS Displacement 0.000012 0.001200 YES Predicted change in Energy=-2.821623D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0915 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5423 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0919 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0912 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0915 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0919 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0912 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.7601 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.6578 -DE/DX = 0.0003 ! ! A3 A(1,2,6) 107.5163 -DE/DX = -0.0003 ! ! A4 A(3,2,5) 111.58 -DE/DX = 0.0002 ! ! A5 A(3,2,6) 111.9415 -DE/DX = -0.0002 ! ! A6 A(5,2,6) 107.0862 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.76 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.5798 -DE/DX = 0.0002 ! ! A9 A(2,3,8) 111.9415 -DE/DX = -0.0002 ! ! A10 A(4,3,7) 106.6578 -DE/DX = 0.0003 ! ! A11 A(4,3,8) 107.5165 -DE/DX = -0.0003 ! ! A12 A(7,3,8) 107.0864 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -6.5002 -DE/DX = -0.001 ! ! D2 D(1,2,3,7) 112.8265 -DE/DX = -0.0004 ! ! D3 D(1,2,3,8) -127.1758 -DE/DX = -0.0004 ! ! D4 D(5,2,3,4) 112.8268 -DE/DX = -0.0004 ! ! D5 D(5,2,3,7) -127.8464 -DE/DX = 0.0001 ! ! D6 D(5,2,3,8) -7.8487 -DE/DX = 0.0001 ! ! D7 D(6,2,3,4) -127.1756 -DE/DX = -0.0004 ! ! D8 D(6,2,3,7) -7.8489 -DE/DX = 0.0001 ! ! D9 D(6,2,3,8) 112.1488 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00067832 RMS(Int)= 0.00126407 Iteration 2 RMS(Cart)= 0.00000157 RMS(Int)= 0.00126407 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126407 Iteration 1 RMS(Cart)= 0.00039812 RMS(Int)= 0.00074195 Iteration 2 RMS(Cart)= 0.00023373 RMS(Int)= 0.00082700 Iteration 3 RMS(Cart)= 0.00013722 RMS(Int)= 0.00094160 Iteration 4 RMS(Cart)= 0.00008056 RMS(Int)= 0.00102394 Iteration 5 RMS(Cart)= 0.00004729 RMS(Int)= 0.00107622 Iteration 6 RMS(Cart)= 0.00002777 RMS(Int)= 0.00110806 Iteration 7 RMS(Cart)= 0.00001630 RMS(Int)= 0.00112711 Iteration 8 RMS(Cart)= 0.00000957 RMS(Int)= 0.00113842 Iteration 9 RMS(Cart)= 0.00000562 RMS(Int)= 0.00114509 Iteration 10 RMS(Cart)= 0.00000330 RMS(Int)= 0.00114902 Iteration 11 RMS(Cart)= 0.00000194 RMS(Int)= 0.00115133 Iteration 12 RMS(Cart)= 0.00000114 RMS(Int)= 0.00115269 Iteration 13 RMS(Cart)= 0.00000067 RMS(Int)= 0.00115349 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.751010 -0.058066 1.881254 2 6 0 0.000294 -0.003283 1.091323 3 6 0 1.432374 0.003285 1.663773 4 1 0 1.432140 0.058066 2.753933 5 1 0 -0.209108 0.907717 0.527063 6 1 0 -0.166784 -0.844145 0.416153 7 1 0 1.973029 -0.907718 1.399339 8 1 0 2.018826 0.844146 1.289813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091535 0.000000 3 C 2.195046 1.542270 0.000000 4 H 2.353976 2.195045 1.091535 0.000000 5 H 1.749351 1.091861 2.191933 2.893882 0.000000 6 H 1.762317 1.091246 2.198182 2.972501 1.755880 7 H 2.893879 2.191931 1.091861 1.749350 2.969578 8 H 2.972504 2.198182 1.091246 1.762319 2.355741 6 7 8 6 H 0.000000 7 H 2.355737 0.000000 8 H 2.896636 1.755882 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.3230076 19.6373209 19.6324424 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0486118003 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.68D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000033 -0.001106 -0.000081 Rot= 1.000000 0.000092 0.000000 -0.000231 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8542356683 A.U. after 5 cycles NFock= 5 Conv=0.70D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000037446 -0.001528902 -0.000074475 2 6 -0.000048353 0.002550003 0.000079264 3 6 -0.000019651 -0.002550004 0.000090833 4 1 0.000024020 0.001528953 -0.000079666 5 1 0.000010023 -0.000017199 -0.000188840 6 1 -0.000013028 -0.000039747 0.000178179 7 1 0.000122890 0.000017179 -0.000143502 8 1 -0.000113349 0.000039717 0.000138207 ------------------------------------------------------------------- Cartesian Forces: Max 0.002550004 RMS 0.000862421 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001255102 RMS 0.000374938 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 709 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01072 0.05237 0.05293 0.05346 0.16000 Eigenvalues --- 0.16000 0.16000 0.16008 0.16009 0.16744 Eigenvalues --- 0.28303 0.34636 0.34636 0.34636 0.34636 Eigenvalues --- 0.34637 0.356761000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.60549869D-06 EMin= 1.07237678D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00364829 RMS(Int)= 0.00001069 Iteration 2 RMS(Cart)= 0.00001037 RMS(Int)= 0.00000240 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000240 Iteration 1 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000074 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06270 -0.00000 0.00000 -0.00001 -0.00001 2.06269 R2 2.91447 0.00001 0.00000 0.00015 0.00015 2.91462 R3 2.06332 0.00008 0.00000 -0.00006 -0.00006 2.06326 R4 2.06216 -0.00008 0.00000 0.00003 0.00003 2.06218 R5 2.06270 -0.00000 0.00000 -0.00001 -0.00001 2.06269 R6 2.06332 0.00008 0.00000 -0.00006 -0.00006 2.06326 R7 2.06216 -0.00008 0.00000 0.00003 0.00003 2.06218 A1 1.95058 -0.00000 0.00000 0.00004 0.00004 1.95062 A2 1.85862 0.00043 0.00000 0.00343 0.00343 1.86204 A3 1.87937 -0.00042 0.00000 -0.00344 -0.00344 1.87593 A4 1.94588 0.00030 0.00000 0.00183 0.00183 1.94770 A5 1.95530 -0.00029 0.00000 -0.00175 -0.00175 1.95355 A6 1.86900 -0.00000 0.00000 -0.00003 -0.00003 1.86897 A7 1.95058 -0.00000 0.00000 0.00004 0.00004 1.95062 A8 1.94587 0.00030 0.00000 0.00183 0.00183 1.94770 A9 1.95530 -0.00029 0.00000 -0.00175 -0.00175 1.95355 A10 1.85861 0.00043 0.00000 0.00343 0.00343 1.86204 A11 1.87937 -0.00042 0.00000 -0.00344 -0.00344 1.87593 A12 1.86901 -0.00000 0.00000 -0.00003 -0.00003 1.86898 D1 -0.10472 -0.00126 0.00000 0.00000 0.00000 -0.10472 D2 1.97316 -0.00051 0.00000 0.00562 0.00562 1.97878 D3 -2.21569 -0.00050 0.00000 0.00565 0.00565 -2.21005 D4 1.97316 -0.00051 0.00000 0.00562 0.00562 1.97878 D5 -2.23214 0.00024 0.00000 0.01124 0.01124 -2.22090 D6 -0.13780 0.00024 0.00000 0.01126 0.01126 -0.12654 D7 -2.21569 -0.00050 0.00000 0.00565 0.00565 -2.21004 D8 -0.13781 0.00024 0.00000 0.01126 0.01126 -0.12654 D9 1.95653 0.00025 0.00000 0.01129 0.01129 1.96782 Item Value Threshold Converged? Maximum Force 0.000125 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.008354 0.001800 NO RMS Displacement 0.003648 0.001200 NO Predicted change in Energy=-3.798186D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.751210 -0.055935 1.881277 2 6 0 0.000210 -0.001887 1.091414 3 6 0 1.432372 0.001889 1.663897 4 1 0 1.432269 0.055934 2.754088 5 1 0 -0.207589 0.906636 0.522643 6 1 0 -0.168244 -0.845789 0.420369 7 1 0 1.974976 -0.906636 1.395090 8 1 0 2.016977 0.845790 1.293874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091530 0.000000 3 C 2.195137 1.542349 0.000000 4 H 2.354122 2.195136 1.091530 0.000000 5 H 1.751558 1.091831 2.193286 2.896925 0.000000 6 H 1.760106 1.091260 2.197019 2.970015 1.755848 7 H 2.896923 2.193284 1.091831 1.751557 2.968621 8 H 2.970018 2.197020 1.091261 1.760108 2.355248 6 7 8 6 H 0.000000 7 H 2.355244 0.000000 8 H 2.898214 1.755850 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.3255573 19.6346143 19.6315346 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0476729585 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.68D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000045 0.001294 0.000113 Rot= 1.000000 -0.000108 -0.000000 0.000270 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8542394719 A.U. after 5 cycles NFock= 5 Conv=0.94D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000025570 -0.001130437 -0.000053062 2 6 -0.000025840 0.001724778 0.000053588 3 6 -0.000018260 -0.001724783 0.000056728 4 1 0.000017868 0.001130485 -0.000055970 5 1 0.000000729 0.000000546 -0.000000600 6 1 0.000000298 -0.000000595 0.000000069 7 1 -0.000000129 -0.000000565 -0.000000737 8 1 -0.000000237 0.000000570 -0.000000015 ------------------------------------------------------------------- Cartesian Forces: Max 0.001724783 RMS 0.000595806 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000895643 RMS 0.000263407 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 709 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.80D-06 DEPred=-3.80D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.64D-02 DXNew= 5.0454D-01 7.9057D-02 Trust test= 1.00D+00 RLast= 2.64D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01071 0.05256 0.05293 0.05327 0.16000 Eigenvalues --- 0.16000 0.16000 0.16006 0.16009 0.16744 Eigenvalues --- 0.28303 0.34636 0.34636 0.34636 0.34636 Eigenvalues --- 0.34637 0.356771000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.07055390D-02 Quartic linear search produced a step of 0.00199. Iteration 1 RMS(Cart)= 0.00001102 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06269 0.00000 -0.00000 0.00000 0.00000 2.06269 R2 2.91462 -0.00000 0.00000 -0.00001 -0.00001 2.91461 R3 2.06326 0.00000 -0.00000 0.00000 0.00000 2.06326 R4 2.06218 0.00000 0.00000 0.00000 0.00000 2.06218 R5 2.06269 0.00000 -0.00000 0.00000 0.00000 2.06269 R6 2.06326 0.00000 -0.00000 0.00000 0.00000 2.06326 R7 2.06218 0.00000 0.00000 0.00000 0.00000 2.06219 A1 1.95062 -0.00000 0.00000 -0.00001 -0.00001 1.95061 A2 1.86204 0.00030 0.00001 0.00001 0.00001 1.86205 A3 1.87593 -0.00029 -0.00001 0.00001 -0.00000 1.87593 A4 1.94770 0.00016 0.00000 -0.00000 0.00000 1.94771 A5 1.95355 -0.00016 -0.00000 -0.00000 -0.00000 1.95355 A6 1.86897 0.00000 -0.00000 0.00001 0.00001 1.86898 A7 1.95062 -0.00000 0.00000 -0.00001 -0.00001 1.95060 A8 1.94770 0.00016 0.00000 -0.00000 0.00000 1.94770 A9 1.95355 -0.00016 -0.00000 -0.00000 -0.00000 1.95355 A10 1.86204 0.00030 0.00001 0.00001 0.00001 1.86205 A11 1.87593 -0.00029 -0.00001 0.00001 -0.00000 1.87593 A12 1.86898 0.00000 -0.00000 0.00001 0.00001 1.86898 D1 -0.10472 -0.00090 0.00000 0.00000 0.00000 -0.10472 D2 1.97878 -0.00041 0.00001 -0.00000 0.00001 1.97879 D3 -2.21005 -0.00040 0.00001 0.00000 0.00001 -2.21003 D4 1.97878 -0.00041 0.00001 -0.00000 0.00001 1.97879 D5 -2.22090 0.00008 0.00002 -0.00000 0.00002 -2.22088 D6 -0.12654 0.00009 0.00002 0.00000 0.00002 -0.12652 D7 -2.21004 -0.00040 0.00001 0.00000 0.00001 -2.21003 D8 -0.12654 0.00009 0.00002 0.00000 0.00002 -0.12652 D9 1.96782 0.00009 0.00002 0.00001 0.00003 1.96785 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000028 0.001800 YES RMS Displacement 0.000011 0.001200 YES Predicted change in Energy=-2.611752D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0915 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5423 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0918 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0913 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0915 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0918 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0913 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.7623 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.6872 -DE/DX = 0.0003 ! ! A3 A(1,2,6) 107.4828 -DE/DX = -0.0003 ! ! A4 A(3,2,5) 111.5952 -DE/DX = 0.0002 ! ! A5 A(3,2,6) 111.9302 -DE/DX = -0.0002 ! ! A6 A(5,2,6) 107.0843 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.7621 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.595 -DE/DX = 0.0002 ! ! A9 A(2,3,8) 111.9303 -DE/DX = -0.0002 ! ! A10 A(4,3,7) 106.6871 -DE/DX = 0.0003 ! ! A11 A(4,3,8) 107.483 -DE/DX = -0.0003 ! ! A12 A(7,3,8) 107.0845 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -6.0002 -DE/DX = -0.0009 ! ! D2 D(1,2,3,7) 113.3756 -DE/DX = -0.0004 ! ! D3 D(1,2,3,8) -126.6263 -DE/DX = -0.0004 ! ! D4 D(5,2,3,4) 113.3759 -DE/DX = -0.0004 ! ! D5 D(5,2,3,7) -127.2482 -DE/DX = 0.0001 ! ! D6 D(5,2,3,8) -7.2502 -DE/DX = 0.0001 ! ! D7 D(6,2,3,4) -126.6261 -DE/DX = -0.0004 ! ! D8 D(6,2,3,7) -7.2503 -DE/DX = 0.0001 ! ! D9 D(6,2,3,8) 112.7477 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00067822 RMS(Int)= 0.00126406 Iteration 2 RMS(Cart)= 0.00000157 RMS(Int)= 0.00126406 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126406 Iteration 1 RMS(Cart)= 0.00039806 RMS(Int)= 0.00074193 Iteration 2 RMS(Cart)= 0.00023369 RMS(Int)= 0.00082698 Iteration 3 RMS(Cart)= 0.00013719 RMS(Int)= 0.00094158 Iteration 4 RMS(Cart)= 0.00008054 RMS(Int)= 0.00102392 Iteration 5 RMS(Cart)= 0.00004728 RMS(Int)= 0.00107619 Iteration 6 RMS(Cart)= 0.00002776 RMS(Int)= 0.00110803 Iteration 7 RMS(Cart)= 0.00001630 RMS(Int)= 0.00112708 Iteration 8 RMS(Cart)= 0.00000957 RMS(Int)= 0.00113838 Iteration 9 RMS(Cart)= 0.00000562 RMS(Int)= 0.00114505 Iteration 10 RMS(Cart)= 0.00000330 RMS(Int)= 0.00114898 Iteration 11 RMS(Cart)= 0.00000194 RMS(Int)= 0.00115130 Iteration 12 RMS(Cart)= 0.00000114 RMS(Int)= 0.00115266 Iteration 13 RMS(Cart)= 0.00000067 RMS(Int)= 0.00115345 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.751199 -0.053340 1.881438 2 6 0 0.000244 -0.003081 1.091345 3 6 0 1.432395 0.003083 1.663824 4 1 0 1.432150 0.053339 2.754197 5 1 0 -0.207422 0.905563 0.522719 6 1 0 -0.168460 -0.846855 0.420200 7 1 0 1.974803 -0.905563 1.395030 8 1 0 2.017250 0.846856 1.293901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091531 0.000000 3 C 2.195136 1.542345 0.000000 4 H 2.353741 2.195134 1.091531 0.000000 5 H 1.749658 1.091831 2.192166 2.897236 0.000000 6 H 1.761950 1.091261 2.198121 2.969823 1.755847 7 H 2.897234 2.192164 1.091831 1.749658 2.967021 8 H 2.969825 2.198122 1.091262 1.761953 2.355278 6 7 8 6 H 0.000000 7 H 2.355275 0.000000 8 H 2.899887 1.755849 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.3261164 19.6352789 19.6310215 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0477555848 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.68D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000030 -0.001106 -0.000075 Rot= 1.000000 0.000092 0.000000 -0.000231 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8542175062 A.U. after 5 cycles NFock= 5 Conv=0.68D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000032538 -0.001439812 -0.000064418 2 6 -0.000042517 0.002414320 0.000068988 3 6 -0.000016794 -0.002414324 0.000079363 4 1 0.000020646 0.001439867 -0.000068995 5 1 0.000010197 -0.000018126 -0.000188569 6 1 -0.000012952 -0.000038963 0.000178601 7 1 0.000122578 0.000018106 -0.000143426 8 1 -0.000113695 0.000038932 0.000138457 ------------------------------------------------------------------- Cartesian Forces: Max 0.002414324 RMS 0.000815650 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001184265 RMS 0.000354443 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 710 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01071 0.05239 0.05293 0.05343 0.16000 Eigenvalues --- 0.16000 0.16000 0.16007 0.16009 0.16744 Eigenvalues --- 0.28303 0.34636 0.34636 0.34636 0.34636 Eigenvalues --- 0.34637 0.356771000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.62131579D-06 EMin= 1.07054956D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00365504 RMS(Int)= 0.00001073 Iteration 2 RMS(Cart)= 0.00001041 RMS(Int)= 0.00000241 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000241 Iteration 1 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000074 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06269 -0.00000 0.00000 -0.00001 -0.00001 2.06268 R2 2.91461 0.00001 0.00000 0.00014 0.00014 2.91475 R3 2.06326 0.00008 0.00000 -0.00006 -0.00006 2.06320 R4 2.06218 -0.00008 0.00000 0.00003 0.00003 2.06221 R5 2.06269 -0.00000 0.00000 -0.00001 -0.00001 2.06268 R6 2.06326 0.00008 0.00000 -0.00006 -0.00006 2.06320 R7 2.06219 -0.00008 0.00000 0.00003 0.00003 2.06221 A1 1.95062 -0.00000 0.00000 0.00004 0.00003 1.95065 A2 1.85913 0.00041 0.00000 0.00344 0.00343 1.86256 A3 1.87879 -0.00040 0.00000 -0.00344 -0.00345 1.87534 A4 1.94614 0.00028 0.00000 0.00183 0.00183 1.94797 A5 1.95511 -0.00028 0.00000 -0.00176 -0.00176 1.95335 A6 1.86897 -0.00000 0.00000 -0.00003 -0.00003 1.86894 A7 1.95062 -0.00000 0.00000 0.00004 0.00003 1.95065 A8 1.94614 0.00028 0.00000 0.00183 0.00183 1.94797 A9 1.95511 -0.00028 0.00000 -0.00176 -0.00176 1.95335 A10 1.85913 0.00041 0.00000 0.00344 0.00343 1.86256 A11 1.87879 -0.00040 0.00000 -0.00344 -0.00345 1.87534 A12 1.86897 -0.00000 0.00000 -0.00003 -0.00003 1.86895 D1 -0.09600 -0.00118 0.00000 0.00000 0.00000 -0.09600 D2 1.98274 -0.00047 0.00000 0.00563 0.00563 1.98837 D3 -2.20610 -0.00047 0.00000 0.00566 0.00566 -2.20045 D4 1.98275 -0.00047 0.00000 0.00563 0.00563 1.98838 D5 -2.22170 0.00024 0.00000 0.01126 0.01126 -2.21044 D6 -0.12736 0.00024 0.00000 0.01129 0.01129 -0.11607 D7 -2.20610 -0.00047 0.00000 0.00566 0.00566 -2.20044 D8 -0.12736 0.00024 0.00000 0.01129 0.01129 -0.11607 D9 1.96698 0.00024 0.00000 0.01131 0.01131 1.97829 Item Value Threshold Converged? Maximum Force 0.000125 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.008356 0.001800 NO RMS Displacement 0.003655 0.001200 NO Predicted change in Energy=-3.806466D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.751382 -0.051204 1.881460 2 6 0 0.000166 -0.001682 1.091428 3 6 0 1.432394 0.001684 1.663937 4 1 0 1.432268 0.051203 2.754339 5 1 0 -0.205902 0.904456 0.518297 6 1 0 -0.169928 -0.848481 0.424433 7 1 0 1.976750 -0.904456 1.390778 8 1 0 2.015395 0.848482 1.297979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091526 0.000000 3 C 2.195220 1.542418 0.000000 4 H 2.353876 2.195219 1.091526 0.000000 5 H 1.751870 1.091801 2.193514 2.900263 0.000000 6 H 1.759736 1.091276 2.196949 2.967310 1.755817 7 H 2.900261 2.193512 1.091801 1.751869 2.966034 8 H 2.967313 2.196950 1.091277 1.759738 2.354824 6 7 8 6 H 0.000000 7 H 2.354821 0.000000 8 H 2.901449 1.755819 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.3284704 19.6327707 19.6301738 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0468833538 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.68D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000041 0.001296 0.000104 Rot= 1.000000 -0.000108 -0.000000 0.000271 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8542213177 A.U. after 5 cycles NFock= 5 Conv=0.97D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000021604 -0.001040276 -0.000044689 2 6 -0.000021560 0.001587269 0.000045387 3 6 -0.000015706 -0.001587271 0.000047835 4 1 0.000014973 0.001040324 -0.000047172 5 1 0.000000700 0.000000525 -0.000000618 6 1 0.000000285 -0.000000572 0.000000028 7 1 -0.000000096 -0.000000546 -0.000000732 8 1 -0.000000201 0.000000547 -0.000000039 ------------------------------------------------------------------- Cartesian Forces: Max 0.001587271 RMS 0.000548227 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000824039 RMS 0.000242346 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 710 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.81D-06 DEPred=-3.81D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.64D-02 DXNew= 5.0454D-01 7.9209D-02 Trust test= 1.00D+00 RLast= 2.64D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01069 0.05259 0.05293 0.05324 0.16000 Eigenvalues --- 0.16000 0.16000 0.16005 0.16009 0.16744 Eigenvalues --- 0.28304 0.34636 0.34636 0.34636 0.34636 Eigenvalues --- 0.34637 0.356771000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.06885975D-02 Quartic linear search produced a step of 0.00193. Iteration 1 RMS(Cart)= 0.00001055 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06268 0.00000 -0.00000 0.00000 0.00000 2.06268 R2 2.91475 -0.00000 0.00000 -0.00001 -0.00001 2.91474 R3 2.06320 0.00000 -0.00000 0.00000 0.00000 2.06321 R4 2.06221 0.00000 0.00000 0.00000 0.00000 2.06222 R5 2.06268 0.00000 -0.00000 0.00000 0.00000 2.06268 R6 2.06320 0.00000 -0.00000 0.00000 0.00000 2.06321 R7 2.06221 0.00000 0.00000 0.00000 0.00000 2.06222 A1 1.95065 -0.00000 0.00000 -0.00001 -0.00001 1.95064 A2 1.86256 0.00028 0.00001 0.00001 0.00001 1.86258 A3 1.87534 -0.00027 -0.00001 0.00001 -0.00000 1.87534 A4 1.94797 0.00015 0.00000 -0.00000 0.00000 1.94797 A5 1.95335 -0.00015 -0.00000 -0.00000 -0.00000 1.95335 A6 1.86894 0.00000 -0.00000 0.00000 0.00000 1.86895 A7 1.95065 -0.00000 0.00000 -0.00001 -0.00001 1.95064 A8 1.94797 0.00015 0.00000 -0.00000 0.00000 1.94797 A9 1.95335 -0.00015 -0.00000 -0.00000 -0.00000 1.95335 A10 1.86256 0.00028 0.00001 0.00001 0.00001 1.86257 A11 1.87534 -0.00027 -0.00001 0.00001 -0.00000 1.87534 A12 1.86895 0.00000 -0.00000 0.00000 0.00000 1.86895 D1 -0.09600 -0.00082 0.00000 0.00000 0.00000 -0.09599 D2 1.98837 -0.00037 0.00001 -0.00000 0.00001 1.98838 D3 -2.20045 -0.00037 0.00001 0.00000 0.00001 -2.20043 D4 1.98838 -0.00037 0.00001 -0.00000 0.00001 1.98839 D5 -2.21044 0.00008 0.00002 -0.00000 0.00002 -2.21042 D6 -0.11607 0.00008 0.00002 0.00000 0.00002 -0.11605 D7 -2.20044 -0.00037 0.00001 0.00000 0.00001 -2.20043 D8 -0.11607 0.00008 0.00002 0.00000 0.00002 -0.11605 D9 1.97829 0.00008 0.00002 0.00000 0.00003 1.97832 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000026 0.001800 YES RMS Displacement 0.000011 0.001200 YES Predicted change in Energy=-2.399755D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0915 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5424 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0918 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0913 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0915 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0918 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0913 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.7642 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.717 -DE/DX = 0.0003 ! ! A3 A(1,2,6) 107.4491 -DE/DX = -0.0003 ! ! A4 A(3,2,5) 111.6104 -DE/DX = 0.0001 ! ! A5 A(3,2,6) 111.9187 -DE/DX = -0.0001 ! ! A6 A(5,2,6) 107.0826 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.7641 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.6102 -DE/DX = 0.0001 ! ! A9 A(2,3,8) 111.9187 -DE/DX = -0.0001 ! ! A10 A(4,3,7) 106.717 -DE/DX = 0.0003 ! ! A11 A(4,3,8) 107.4493 -DE/DX = -0.0003 ! ! A12 A(7,3,8) 107.0827 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -5.5002 -DE/DX = -0.0008 ! ! D2 D(1,2,3,7) 113.9254 -DE/DX = -0.0004 ! ! D3 D(1,2,3,8) -126.0763 -DE/DX = -0.0004 ! ! D4 D(5,2,3,4) 113.9257 -DE/DX = -0.0004 ! ! D5 D(5,2,3,7) -126.6488 -DE/DX = 0.0001 ! ! D6 D(5,2,3,8) -6.6504 -DE/DX = 0.0001 ! ! D7 D(6,2,3,4) -126.0761 -DE/DX = -0.0004 ! ! D8 D(6,2,3,7) -6.6505 -DE/DX = 0.0001 ! ! D9 D(6,2,3,8) 113.3478 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00067812 RMS(Int)= 0.00126405 Iteration 2 RMS(Cart)= 0.00000157 RMS(Int)= 0.00126405 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126405 Iteration 1 RMS(Cart)= 0.00039799 RMS(Int)= 0.00074191 Iteration 2 RMS(Cart)= 0.00023365 RMS(Int)= 0.00082696 Iteration 3 RMS(Cart)= 0.00013717 RMS(Int)= 0.00094156 Iteration 4 RMS(Cart)= 0.00008053 RMS(Int)= 0.00102389 Iteration 5 RMS(Cart)= 0.00004727 RMS(Int)= 0.00107616 Iteration 6 RMS(Cart)= 0.00002775 RMS(Int)= 0.00110800 Iteration 7 RMS(Cart)= 0.00001629 RMS(Int)= 0.00112705 Iteration 8 RMS(Cart)= 0.00000957 RMS(Int)= 0.00113835 Iteration 9 RMS(Cart)= 0.00000562 RMS(Int)= 0.00114502 Iteration 10 RMS(Cart)= 0.00000330 RMS(Int)= 0.00114895 Iteration 11 RMS(Cart)= 0.00000194 RMS(Int)= 0.00115126 Iteration 12 RMS(Cart)= 0.00000114 RMS(Int)= 0.00115262 Iteration 13 RMS(Cart)= 0.00000067 RMS(Int)= 0.00115342 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.751372 -0.048608 1.881607 2 6 0 0.000197 -0.002877 1.091365 3 6 0 1.432415 0.002879 1.663871 4 1 0 1.432159 0.048608 2.754439 5 1 0 -0.205733 0.903383 0.518377 6 1 0 -0.170141 -0.849548 0.424267 7 1 0 1.976573 -0.903384 1.390720 8 1 0 2.015664 0.849548 1.298006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091526 0.000000 3 C 2.195219 1.542414 0.000000 4 H 2.353528 2.195217 1.091526 0.000000 5 H 1.749973 1.091801 2.192394 2.900570 0.000000 6 H 1.761582 1.091277 2.198052 2.967111 1.755816 7 H 2.900568 2.192392 1.091801 1.749972 2.964431 8 H 2.967114 2.198053 1.091278 1.761585 2.354852 6 7 8 6 H 0.000000 7 H 2.354848 0.000000 8 H 2.903117 1.755818 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.3289837 19.6333860 19.6297123 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0469633672 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.68D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000027 -0.001107 -0.000068 Rot= 1.000000 0.000092 0.000000 -0.000231 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8542008657 A.U. after 5 cycles NFock= 5 Conv=0.67D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000027938 -0.001349617 -0.000055024 2 6 -0.000037001 0.002276931 0.000059367 3 6 -0.000014158 -0.002276936 0.000068587 4 1 0.000017506 0.001349674 -0.000059020 5 1 0.000010366 -0.000019052 -0.000188290 6 1 -0.000012871 -0.000038173 0.000179020 7 1 0.000122263 0.000019031 -0.000143341 8 1 -0.000114043 0.000038142 0.000138700 ------------------------------------------------------------------- Cartesian Forces: Max 0.002276936 RMS 0.000768345 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001112603 RMS 0.000333753 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 711 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01069 0.05242 0.05293 0.05340 0.16000 Eigenvalues --- 0.16000 0.16000 0.16007 0.16009 0.16744 Eigenvalues --- 0.28304 0.34636 0.34636 0.34636 0.34636 Eigenvalues --- 0.34637 0.356771000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.63597007D-06 EMin= 1.06885496D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00366131 RMS(Int)= 0.00001077 Iteration 2 RMS(Cart)= 0.00001044 RMS(Int)= 0.00000242 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000242 Iteration 1 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000074 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06269 -0.00000 0.00000 -0.00001 -0.00001 2.06268 R2 2.91474 0.00001 0.00000 0.00013 0.00013 2.91487 R3 2.06321 0.00008 0.00000 -0.00006 -0.00006 2.06315 R4 2.06222 -0.00008 0.00000 0.00003 0.00003 2.06225 R5 2.06269 -0.00000 0.00000 -0.00001 -0.00001 2.06268 R6 2.06321 0.00008 0.00000 -0.00006 -0.00006 2.06315 R7 2.06222 -0.00008 0.00000 0.00003 0.00003 2.06225 A1 1.95066 -0.00000 0.00000 0.00003 0.00003 1.95069 A2 1.85965 0.00038 0.00000 0.00345 0.00344 1.86309 A3 1.87820 -0.00038 0.00000 -0.00345 -0.00345 1.87475 A4 1.94640 0.00027 0.00000 0.00183 0.00183 1.94823 A5 1.95491 -0.00026 0.00000 -0.00176 -0.00176 1.95314 A6 1.86894 -0.00000 0.00000 -0.00003 -0.00002 1.86892 A7 1.95065 -0.00000 0.00000 0.00003 0.00003 1.95068 A8 1.94640 0.00027 0.00000 0.00183 0.00183 1.94823 A9 1.95491 -0.00026 0.00000 -0.00176 -0.00176 1.95314 A10 1.85965 0.00038 0.00000 0.00345 0.00344 1.86309 A11 1.87820 -0.00038 0.00000 -0.00345 -0.00345 1.87475 A12 1.86894 -0.00000 0.00000 -0.00003 -0.00002 1.86892 D1 -0.08727 -0.00111 0.00000 0.00000 0.00000 -0.08727 D2 1.99233 -0.00044 0.00000 0.00564 0.00564 1.99798 D3 -2.19650 -0.00044 0.00000 0.00567 0.00567 -2.19084 D4 1.99234 -0.00044 0.00000 0.00564 0.00564 1.99798 D5 -2.21124 0.00023 0.00000 0.01128 0.01128 -2.19996 D6 -0.11689 0.00023 0.00000 0.01131 0.01131 -0.10558 D7 -2.19650 -0.00044 0.00000 0.00567 0.00567 -2.19083 D8 -0.11689 0.00023 0.00000 0.01131 0.01131 -0.10559 D9 1.97746 0.00023 0.00000 0.01133 0.01133 1.98879 Item Value Threshold Converged? Maximum Force 0.000125 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.008357 0.001800 NO RMS Displacement 0.003661 0.001200 NO Predicted change in Energy=-3.814168D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.751540 -0.046468 1.881627 2 6 0 0.000126 -0.001475 1.091441 3 6 0 1.432413 0.001476 1.663975 4 1 0 1.432267 0.046468 2.754569 5 1 0 -0.204211 0.902251 0.513955 6 1 0 -0.171615 -0.851155 0.428517 7 1 0 1.978519 -0.902252 1.386467 8 1 0 2.013803 0.851156 1.302100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091522 0.000000 3 C 2.195296 1.542482 0.000000 4 H 2.353652 2.195295 1.091522 0.000000 5 H 1.752189 1.091772 2.193737 2.903580 0.000000 6 H 1.759364 1.091293 2.196871 2.964571 1.755789 7 H 2.903579 2.193736 1.091772 1.752188 2.963414 8 H 2.964575 2.196873 1.091294 1.759367 2.354437 6 7 8 6 H 0.000000 7 H 2.354433 0.000000 8 H 2.904662 1.755790 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.3311389 19.6310787 19.6289263 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0461588453 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.68D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000038 0.001299 0.000095 Rot= 1.000000 -0.000108 -0.000000 0.000271 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8542046846 A.U. after 5 cycles NFock= 5 Conv=0.99D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000017953 -0.000949087 -0.000036993 2 6 -0.000017617 0.001448184 0.000037855 3 6 -0.000013368 -0.001448186 0.000039659 4 1 0.000012317 0.000949135 -0.000039082 5 1 0.000000670 0.000000503 -0.000000636 6 1 0.000000273 -0.000000549 -0.000000013 7 1 -0.000000062 -0.000000525 -0.000000726 8 1 -0.000000165 0.000000524 -0.000000063 ------------------------------------------------------------------- Cartesian Forces: Max 0.001448186 RMS 0.000500124 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000751666 RMS 0.000221060 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 711 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.82D-06 DEPred=-3.81D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.65D-02 DXNew= 5.0454D-01 7.9351D-02 Trust test= 1.00D+00 RLast= 2.65D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01067 0.05261 0.05292 0.05320 0.16000 Eigenvalues --- 0.16000 0.16000 0.16005 0.16009 0.16744 Eigenvalues --- 0.28304 0.34636 0.34636 0.34636 0.34636 Eigenvalues --- 0.34637 0.356781000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.06730001D-02 Quartic linear search produced a step of 0.00186. Iteration 1 RMS(Cart)= 0.00001007 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06268 0.00000 -0.00000 0.00000 0.00000 2.06268 R2 2.91487 -0.00000 0.00000 -0.00001 -0.00001 2.91486 R3 2.06315 0.00000 -0.00000 0.00000 0.00000 2.06315 R4 2.06225 0.00000 0.00000 0.00000 0.00000 2.06225 R5 2.06268 0.00000 -0.00000 0.00000 0.00000 2.06268 R6 2.06315 0.00000 -0.00000 0.00000 0.00000 2.06315 R7 2.06225 0.00000 0.00000 0.00000 0.00000 2.06225 A1 1.95069 -0.00000 0.00000 -0.00001 -0.00001 1.95067 A2 1.86309 0.00025 0.00001 0.00001 0.00001 1.86311 A3 1.87475 -0.00025 -0.00001 0.00001 -0.00000 1.87475 A4 1.94823 0.00013 0.00000 -0.00000 0.00000 1.94823 A5 1.95314 -0.00013 -0.00000 -0.00000 -0.00000 1.95314 A6 1.86892 0.00000 -0.00000 0.00000 0.00000 1.86892 A7 1.95068 -0.00000 0.00000 -0.00001 -0.00001 1.95067 A8 1.94823 0.00013 0.00000 -0.00000 0.00000 1.94823 A9 1.95314 -0.00013 -0.00000 -0.00000 -0.00000 1.95314 A10 1.86309 0.00025 0.00001 0.00001 0.00001 1.86310 A11 1.87475 -0.00025 -0.00001 0.00001 -0.00000 1.87475 A12 1.86892 0.00000 -0.00000 0.00000 0.00000 1.86892 D1 -0.08727 -0.00075 0.00000 0.00000 0.00000 -0.08727 D2 1.99798 -0.00034 0.00001 -0.00000 0.00001 1.99799 D3 -2.19084 -0.00034 0.00001 0.00000 0.00001 -2.19082 D4 1.99798 -0.00034 0.00001 -0.00000 0.00001 1.99799 D5 -2.19996 0.00007 0.00002 -0.00000 0.00002 -2.19994 D6 -0.10558 0.00007 0.00002 0.00000 0.00002 -0.10556 D7 -2.19083 -0.00034 0.00001 0.00000 0.00001 -2.19082 D8 -0.10559 0.00007 0.00002 0.00000 0.00002 -0.10556 D9 1.98879 0.00007 0.00002 0.00000 0.00002 1.98881 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000025 0.001800 YES RMS Displacement 0.000010 0.001200 YES Predicted change in Energy=-2.185801D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0915 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5425 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0918 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0913 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0915 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0918 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0913 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.766 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.7474 -DE/DX = 0.0003 ! ! A3 A(1,2,6) 107.4152 -DE/DX = -0.0002 ! ! A4 A(3,2,5) 111.6255 -DE/DX = 0.0001 ! ! A5 A(3,2,6) 111.9068 -DE/DX = -0.0001 ! ! A6 A(5,2,6) 107.081 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.7659 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.6254 -DE/DX = 0.0001 ! ! A9 A(2,3,8) 111.9069 -DE/DX = -0.0001 ! ! A10 A(4,3,7) 106.7473 -DE/DX = 0.0003 ! ! A11 A(4,3,8) 107.4154 -DE/DX = -0.0002 ! ! A12 A(7,3,8) 107.0811 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -5.0002 -DE/DX = -0.0008 ! ! D2 D(1,2,3,7) 114.4757 -DE/DX = -0.0003 ! ! D3 D(1,2,3,8) -125.5257 -DE/DX = -0.0003 ! ! D4 D(5,2,3,4) 114.4759 -DE/DX = -0.0003 ! ! D5 D(5,2,3,7) -126.0482 -DE/DX = 0.0001 ! ! D6 D(5,2,3,8) -6.0496 -DE/DX = 0.0001 ! ! D7 D(6,2,3,4) -125.5255 -DE/DX = -0.0003 ! ! D8 D(6,2,3,7) -6.0496 -DE/DX = 0.0001 ! ! D9 D(6,2,3,8) 113.949 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00067803 RMS(Int)= 0.00126404 Iteration 2 RMS(Cart)= 0.00000157 RMS(Int)= 0.00126404 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126404 Iteration 1 RMS(Cart)= 0.00039794 RMS(Int)= 0.00074190 Iteration 2 RMS(Cart)= 0.00023361 RMS(Int)= 0.00082695 Iteration 3 RMS(Cart)= 0.00013714 RMS(Int)= 0.00094154 Iteration 4 RMS(Cart)= 0.00008051 RMS(Int)= 0.00102387 Iteration 5 RMS(Cart)= 0.00004727 RMS(Int)= 0.00107614 Iteration 6 RMS(Cart)= 0.00002775 RMS(Int)= 0.00110797 Iteration 7 RMS(Cart)= 0.00001629 RMS(Int)= 0.00112702 Iteration 8 RMS(Cart)= 0.00000956 RMS(Int)= 0.00113832 Iteration 9 RMS(Cart)= 0.00000561 RMS(Int)= 0.00114499 Iteration 10 RMS(Cart)= 0.00000330 RMS(Int)= 0.00114892 Iteration 11 RMS(Cart)= 0.00000193 RMS(Int)= 0.00115123 Iteration 12 RMS(Cart)= 0.00000114 RMS(Int)= 0.00115259 Iteration 13 RMS(Cart)= 0.00000067 RMS(Int)= 0.00115339 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.751531 -0.043873 1.881760 2 6 0 0.000154 -0.002670 1.091385 3 6 0 1.432432 0.002672 1.663914 4 1 0 1.432168 0.043873 2.754659 5 1 0 -0.204041 0.901179 0.514039 6 1 0 -0.171826 -0.852221 0.428355 7 1 0 1.978337 -0.901179 1.386411 8 1 0 2.014067 0.852222 1.302128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091522 0.000000 3 C 2.195294 1.542478 0.000000 4 H 2.353337 2.195293 1.091523 0.000000 5 H 1.750293 1.091772 2.192618 2.903882 0.000000 6 H 1.761213 1.091294 2.197974 2.964367 1.755788 7 H 2.903881 2.192616 1.091772 1.750293 2.961807 8 H 2.964370 2.197975 1.091294 1.761215 2.354461 6 7 8 6 H 0.000000 7 H 2.354457 0.000000 8 H 2.906326 1.755789 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.3316061 19.6316445 19.6285164 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0462361570 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.68D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000025 -0.001107 -0.000061 Rot= 1.000000 0.000092 0.000000 -0.000231 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8541857624 A.U. after 5 cycles NFock= 5 Conv=0.66D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000023655 -0.001258401 -0.000046310 2 6 -0.000031815 0.002137964 0.000050415 3 6 -0.000011744 -0.002137971 0.000058525 4 1 0.000014605 0.001258460 -0.000049755 5 1 0.000010529 -0.000019975 -0.000188001 6 1 -0.000012784 -0.000037377 0.000179436 7 1 0.000121945 0.000019955 -0.000143248 8 1 -0.000114393 0.000037346 0.000138938 ------------------------------------------------------------------- Cartesian Forces: Max 0.002137971 RMS 0.000720555 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001040179 RMS 0.000312896 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 712 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01067 0.05244 0.05292 0.05337 0.16000 Eigenvalues --- 0.16000 0.16000 0.16007 0.16009 0.16744 Eigenvalues --- 0.28304 0.34636 0.34636 0.34636 0.34636 Eigenvalues --- 0.34637 0.356781000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.64943293D-06 EMin= 1.06729479D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00366709 RMS(Int)= 0.00001080 Iteration 2 RMS(Cart)= 0.00001048 RMS(Int)= 0.00000242 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000242 Iteration 1 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000074 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06268 -0.00000 0.00000 -0.00001 -0.00001 2.06267 R2 2.91486 0.00001 0.00000 0.00012 0.00012 2.91498 R3 2.06315 0.00008 0.00000 -0.00006 -0.00006 2.06309 R4 2.06225 -0.00008 0.00000 0.00003 0.00003 2.06228 R5 2.06268 -0.00000 0.00000 -0.00001 -0.00001 2.06267 R6 2.06315 0.00008 0.00000 -0.00006 -0.00006 2.06309 R7 2.06225 -0.00008 0.00000 0.00003 0.00003 2.06228 A1 1.95069 -0.00000 0.00000 0.00003 0.00003 1.95071 A2 1.86019 0.00036 0.00000 0.00345 0.00345 1.86363 A3 1.87761 -0.00035 0.00000 -0.00345 -0.00346 1.87416 A4 1.94667 0.00026 0.00000 0.00183 0.00183 1.94850 A5 1.95470 -0.00025 0.00000 -0.00177 -0.00177 1.95293 A6 1.86891 -0.00000 0.00000 -0.00002 -0.00002 1.86889 A7 1.95068 -0.00000 0.00000 0.00003 0.00003 1.95071 A8 1.94667 0.00026 0.00000 0.00183 0.00183 1.94850 A9 1.95470 -0.00025 0.00000 -0.00177 -0.00177 1.95293 A10 1.86018 0.00036 0.00000 0.00345 0.00345 1.86363 A11 1.87762 -0.00035 0.00000 -0.00345 -0.00346 1.87416 A12 1.86891 -0.00000 0.00000 -0.00002 -0.00002 1.86889 D1 -0.07854 -0.00104 0.00000 0.00000 0.00000 -0.07854 D2 2.00194 -0.00041 0.00000 0.00565 0.00565 2.00759 D3 -2.18689 -0.00041 0.00000 0.00567 0.00567 -2.18122 D4 2.00194 -0.00041 0.00000 0.00565 0.00565 2.00760 D5 -2.20076 0.00022 0.00000 0.01130 0.01130 -2.18946 D6 -0.10640 0.00022 0.00000 0.01132 0.01132 -0.09508 D7 -2.18689 -0.00041 0.00000 0.00567 0.00567 -2.18121 D8 -0.10641 0.00022 0.00000 0.01133 0.01132 -0.09508 D9 1.98795 0.00023 0.00000 0.01135 0.01135 1.99930 Item Value Threshold Converged? Maximum Force 0.000125 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.008356 0.001800 NO RMS Displacement 0.003667 0.001200 NO Predicted change in Energy=-3.821277D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.751683 -0.041729 1.881778 2 6 0 0.000090 -0.001265 1.091454 3 6 0 1.432431 0.001267 1.664009 4 1 0 1.432266 0.041729 2.754777 5 1 0 -0.202518 0.900022 0.509617 6 1 0 -0.173307 -0.853809 0.432620 7 1 0 1.980282 -0.900022 1.382158 8 1 0 2.012200 0.853810 1.306239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091518 0.000000 3 C 2.195365 1.542540 0.000000 4 H 2.353449 2.195363 1.091518 0.000000 5 H 1.752513 1.091743 2.193955 2.906876 0.000000 6 H 1.758992 1.091311 2.196786 2.961800 1.755764 7 H 2.906875 2.193954 1.091743 1.752513 2.960761 8 H 2.961804 2.196787 1.091311 1.758994 2.354085 6 7 8 6 H 0.000000 7 H 2.354082 0.000000 8 H 2.907853 1.755765 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.3335599 19.6295406 19.6277935 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0455003679 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.68D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000034 0.001301 0.000086 Rot= 1.000000 -0.000109 -0.000000 0.000272 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8541895879 A.U. after 6 cycles NFock= 6 Conv=0.28D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000014654 -0.000856955 -0.000030019 2 6 -0.000013997 0.001307648 0.000031050 3 6 -0.000011299 -0.001307647 0.000032232 4 1 0.000009902 0.000857002 -0.000031758 5 1 0.000000642 0.000000478 -0.000000653 6 1 0.000000263 -0.000000521 -0.000000048 7 1 -0.000000029 -0.000000501 -0.000000722 8 1 -0.000000137 0.000000496 -0.000000083 ------------------------------------------------------------------- Cartesian Forces: Max 0.001307648 RMS 0.000451537 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000678587 RMS 0.000199567 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 712 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.83D-06 DEPred=-3.82D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.65D-02 DXNew= 5.0454D-01 7.9481D-02 Trust test= 1.00D+00 RLast= 2.65D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01066 0.05264 0.05292 0.05317 0.16000 Eigenvalues --- 0.16000 0.16000 0.16005 0.16009 0.16744 Eigenvalues --- 0.28305 0.34636 0.34636 0.34636 0.34636 Eigenvalues --- 0.34637 0.356781000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.06587033D-02 Quartic linear search produced a step of 0.00179. Iteration 1 RMS(Cart)= 0.00000963 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06267 -0.00000 -0.00000 -0.00000 -0.00000 2.06267 R2 2.91498 -0.00000 0.00000 -0.00001 -0.00001 2.91497 R3 2.06309 0.00000 -0.00000 0.00000 0.00000 2.06310 R4 2.06228 0.00000 0.00000 0.00000 0.00000 2.06228 R5 2.06267 -0.00000 -0.00000 -0.00000 -0.00000 2.06267 R6 2.06309 0.00000 -0.00000 0.00000 0.00000 2.06310 R7 2.06228 0.00000 0.00000 0.00000 0.00000 2.06228 A1 1.95071 -0.00000 0.00000 -0.00001 -0.00001 1.95070 A2 1.86363 0.00023 0.00001 0.00001 0.00001 1.86364 A3 1.87416 -0.00022 -0.00001 0.00001 -0.00000 1.87415 A4 1.94850 0.00012 0.00000 -0.00000 0.00000 1.94850 A5 1.95293 -0.00012 -0.00000 -0.00000 -0.00000 1.95293 A6 1.86889 0.00000 -0.00000 0.00000 0.00000 1.86889 A7 1.95071 -0.00000 0.00000 -0.00001 -0.00001 1.95070 A8 1.94850 0.00012 0.00000 -0.00000 0.00000 1.94850 A9 1.95293 -0.00012 -0.00000 -0.00000 -0.00000 1.95293 A10 1.86363 0.00023 0.00001 0.00001 0.00001 1.86364 A11 1.87416 -0.00022 -0.00001 0.00000 -0.00000 1.87416 A12 1.86889 0.00000 -0.00000 0.00000 0.00000 1.86890 D1 -0.07854 -0.00068 0.00000 0.00000 0.00000 -0.07854 D2 2.00759 -0.00031 0.00001 -0.00000 0.00001 2.00760 D3 -2.18122 -0.00031 0.00001 0.00000 0.00001 -2.18121 D4 2.00760 -0.00031 0.00001 -0.00000 0.00001 2.00760 D5 -2.18946 0.00006 0.00002 -0.00000 0.00002 -2.18944 D6 -0.09508 0.00007 0.00002 0.00000 0.00002 -0.09506 D7 -2.18121 -0.00031 0.00001 0.00000 0.00001 -2.18120 D8 -0.09508 0.00007 0.00002 0.00000 0.00002 -0.09506 D9 1.99930 0.00007 0.00002 0.00000 0.00002 1.99932 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000023 0.001800 YES RMS Displacement 0.000010 0.001200 YES Predicted change in Energy=-1.969453D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0915 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5425 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0917 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0913 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0915 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0917 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0913 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.7677 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.7783 -DE/DX = 0.0002 ! ! A3 A(1,2,6) 107.3812 -DE/DX = -0.0002 ! ! A4 A(3,2,5) 111.6407 -DE/DX = 0.0001 ! ! A5 A(3,2,6) 111.8947 -DE/DX = -0.0001 ! ! A6 A(5,2,6) 107.0796 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.7675 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.6406 -DE/DX = 0.0001 ! ! A9 A(2,3,8) 111.8948 -DE/DX = -0.0001 ! ! A10 A(4,3,7) 106.7782 -DE/DX = 0.0002 ! ! A11 A(4,3,8) 107.3814 -DE/DX = -0.0002 ! ! A12 A(7,3,8) 107.0796 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -4.5002 -DE/DX = -0.0007 ! ! D2 D(1,2,3,7) 115.0265 -DE/DX = -0.0003 ! ! D3 D(1,2,3,8) -124.9746 -DE/DX = -0.0003 ! ! D4 D(5,2,3,4) 115.0267 -DE/DX = -0.0003 ! ! D5 D(5,2,3,7) -125.4466 -DE/DX = 0.0001 ! ! D6 D(5,2,3,8) -5.4477 -DE/DX = 0.0001 ! ! D7 D(6,2,3,4) -124.9744 -DE/DX = -0.0003 ! ! D8 D(6,2,3,7) -5.4477 -DE/DX = 0.0001 ! ! D9 D(6,2,3,8) 114.5512 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00067795 RMS(Int)= 0.00126404 Iteration 2 RMS(Cart)= 0.00000157 RMS(Int)= 0.00126404 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126404 Iteration 1 RMS(Cart)= 0.00039789 RMS(Int)= 0.00074189 Iteration 2 RMS(Cart)= 0.00023358 RMS(Int)= 0.00082693 Iteration 3 RMS(Cart)= 0.00013712 RMS(Int)= 0.00094152 Iteration 4 RMS(Cart)= 0.00008050 RMS(Int)= 0.00102385 Iteration 5 RMS(Cart)= 0.00004726 RMS(Int)= 0.00107612 Iteration 6 RMS(Cart)= 0.00002774 RMS(Int)= 0.00110795 Iteration 7 RMS(Cart)= 0.00001629 RMS(Int)= 0.00112699 Iteration 8 RMS(Cart)= 0.00000956 RMS(Int)= 0.00113829 Iteration 9 RMS(Cart)= 0.00000561 RMS(Int)= 0.00114496 Iteration 10 RMS(Cart)= 0.00000330 RMS(Int)= 0.00114889 Iteration 11 RMS(Cart)= 0.00000193 RMS(Int)= 0.00115120 Iteration 12 RMS(Cart)= 0.00000114 RMS(Int)= 0.00115256 Iteration 13 RMS(Cart)= 0.00000067 RMS(Int)= 0.00115336 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.751674 -0.039133 1.881897 2 6 0 0.000115 -0.002461 1.091403 3 6 0 1.432448 0.002463 1.663955 4 1 0 1.432178 0.039133 2.754857 5 1 0 -0.202346 0.898950 0.509706 6 1 0 -0.173514 -0.854876 0.432463 7 1 0 1.980096 -0.898950 1.382103 8 1 0 2.012459 0.854876 1.306268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091519 0.000000 3 C 2.195363 1.542536 0.000000 4 H 2.353167 2.195362 1.091519 0.000000 5 H 1.750620 1.091743 2.192836 2.907173 0.000000 6 H 1.760842 1.091312 2.197889 2.961590 1.755763 7 H 2.907172 2.192835 1.091743 1.750619 2.959151 8 H 2.961593 2.197890 1.091312 1.760845 2.354106 6 7 8 6 H 0.000000 7 H 2.354102 0.000000 8 H 2.909513 1.755763 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.3339844 19.6300594 19.6274377 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0455769270 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.68D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000022 -0.001107 -0.000055 Rot= 1.000000 0.000092 0.000000 -0.000231 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8541722103 A.U. after 5 cycles NFock= 5 Conv=0.68D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000019667 -0.001166249 -0.000038262 2 6 -0.000026986 0.001997553 0.000042107 3 6 -0.000009513 -0.001997562 0.000049176 4 1 0.000011951 0.001166308 -0.000041178 5 1 0.000010682 -0.000020896 -0.000187706 6 1 -0.000012698 -0.000036581 0.000179839 7 1 0.000121631 0.000020876 -0.000143143 8 1 -0.000114735 0.000036550 0.000139167 ------------------------------------------------------------------- Cartesian Forces: Max 0.001997562 RMS 0.000672334 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000967057 RMS 0.000291904 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 713 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01066 0.05247 0.05292 0.05334 0.16000 Eigenvalues --- 0.16000 0.16000 0.16007 0.16009 0.16744 Eigenvalues --- 0.28305 0.34636 0.34636 0.34636 0.34636 Eigenvalues --- 0.34637 0.356781000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.66162713D-06 EMin= 1.06586471D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00367236 RMS(Int)= 0.00001083 Iteration 2 RMS(Cart)= 0.00001051 RMS(Int)= 0.00000243 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000243 Iteration 1 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000073 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06267 -0.00000 0.00000 -0.00001 -0.00001 2.06266 R2 2.91497 0.00001 0.00000 0.00011 0.00011 2.91508 R3 2.06310 0.00008 0.00000 -0.00006 -0.00006 2.06304 R4 2.06228 -0.00008 0.00000 0.00003 0.00003 2.06231 R5 2.06267 -0.00000 0.00000 -0.00001 -0.00001 2.06266 R6 2.06310 0.00008 0.00000 -0.00005 -0.00005 2.06304 R7 2.06228 -0.00008 0.00000 0.00003 0.00003 2.06231 A1 1.95072 -0.00000 0.00000 0.00003 0.00002 1.95074 A2 1.86073 0.00034 0.00000 0.00346 0.00345 1.86418 A3 1.87702 -0.00033 0.00000 -0.00346 -0.00346 1.87356 A4 1.94693 0.00024 0.00000 0.00183 0.00183 1.94876 A5 1.95449 -0.00024 0.00000 -0.00177 -0.00177 1.95271 A6 1.86889 -0.00000 0.00000 -0.00002 -0.00002 1.86887 A7 1.95071 -0.00000 0.00000 0.00003 0.00002 1.95074 A8 1.94693 0.00024 0.00000 0.00183 0.00183 1.94876 A9 1.95449 -0.00024 0.00000 -0.00177 -0.00177 1.95272 A10 1.86072 0.00034 0.00000 0.00346 0.00345 1.86418 A11 1.87702 -0.00033 0.00000 -0.00346 -0.00346 1.87356 A12 1.86889 -0.00000 0.00000 -0.00002 -0.00002 1.86887 D1 -0.06982 -0.00097 0.00000 0.00000 0.00000 -0.06982 D2 2.01155 -0.00038 0.00000 0.00566 0.00566 2.01721 D3 -2.17727 -0.00037 0.00000 0.00568 0.00568 -2.17159 D4 2.01156 -0.00038 0.00000 0.00566 0.00566 2.01722 D5 -2.19026 0.00022 0.00000 0.01132 0.01132 -2.17894 D6 -0.09590 0.00022 0.00000 0.01134 0.01134 -0.08456 D7 -2.17727 -0.00037 0.00000 0.00568 0.00568 -2.17159 D8 -0.09590 0.00022 0.00000 0.01134 0.01134 -0.08456 D9 1.99846 0.00022 0.00000 0.01137 0.01136 2.00982 Item Value Threshold Converged? Maximum Force 0.000125 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.008354 0.001800 NO RMS Displacement 0.003672 0.001200 NO Predicted change in Energy=-3.827753D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.751810 -0.036986 1.881914 2 6 0 0.000057 -0.001054 1.091465 3 6 0 1.432447 0.001055 1.664039 4 1 0 1.432264 0.036986 2.754963 5 1 0 -0.200822 0.897768 0.505285 6 1 0 -0.175001 -0.856444 0.436743 7 1 0 1.982040 -0.897768 1.377850 8 1 0 2.010586 0.856445 1.310394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091515 0.000000 3 C 2.195427 1.542592 0.000000 4 H 2.353267 2.195425 1.091515 0.000000 5 H 1.752843 1.091714 2.194168 2.910149 0.000000 6 H 1.758618 1.091329 2.196691 2.958997 1.755741 7 H 2.910148 2.194167 1.091714 1.752843 2.958075 8 H 2.959001 2.196693 1.091330 1.758621 2.353770 6 7 8 6 H 0.000000 7 H 2.353767 0.000000 8 H 2.911021 1.755742 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.3357355 19.6281609 19.6267791 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0449107192 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.67D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000030 0.001303 0.000077 Rot= 1.000000 -0.000109 -0.000000 0.000272 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8541760419 A.U. after 6 cycles NFock= 6 Conv=0.28D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000011629 -0.000763972 -0.000023690 2 6 -0.000010778 0.001165815 0.000024854 3 6 -0.000009356 -0.001165813 0.000025523 4 1 0.000007735 0.000764017 -0.000025090 5 1 0.000000605 0.000000456 -0.000000672 6 1 0.000000249 -0.000000507 -0.000000100 7 1 0.000000011 -0.000000478 -0.000000714 8 1 -0.000000094 0.000000483 -0.000000112 ------------------------------------------------------------------- Cartesian Forces: Max 0.001165815 RMS 0.000402517 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000604868 RMS 0.000177885 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 713 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.83D-06 DEPred=-3.83D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.65D-02 DXNew= 5.0454D-01 7.9599D-02 Trust test= 1.00D+00 RLast= 2.65D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01065 0.05266 0.05292 0.05314 0.16000 Eigenvalues --- 0.16000 0.16000 0.16004 0.16009 0.16744 Eigenvalues --- 0.28305 0.34636 0.34636 0.34636 0.34636 Eigenvalues --- 0.34637 0.356781000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.06458492D-02 Quartic linear search produced a step of 0.00172. Iteration 1 RMS(Cart)= 0.00000909 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06266 0.00000 -0.00000 0.00000 0.00000 2.06266 R2 2.91508 -0.00000 0.00000 -0.00001 -0.00001 2.91507 R3 2.06304 0.00000 -0.00000 0.00000 0.00000 2.06304 R4 2.06231 0.00000 0.00000 0.00000 0.00000 2.06231 R5 2.06266 0.00000 -0.00000 0.00000 0.00000 2.06266 R6 2.06304 0.00000 -0.00000 0.00000 0.00000 2.06304 R7 2.06231 0.00000 0.00000 0.00000 0.00000 2.06232 A1 1.95074 -0.00000 0.00000 -0.00001 -0.00001 1.95073 A2 1.86418 0.00020 0.00001 0.00001 0.00001 1.86419 A3 1.87356 -0.00020 -0.00001 0.00000 -0.00000 1.87356 A4 1.94876 0.00011 0.00000 -0.00000 0.00000 1.94876 A5 1.95271 -0.00011 -0.00000 -0.00000 -0.00000 1.95271 A6 1.86887 0.00000 -0.00000 0.00000 0.00000 1.86887 A7 1.95074 -0.00000 0.00000 -0.00001 -0.00001 1.95073 A8 1.94876 0.00011 0.00000 -0.00000 0.00000 1.94876 A9 1.95272 -0.00011 -0.00000 -0.00000 -0.00000 1.95271 A10 1.86418 0.00020 0.00001 0.00001 0.00001 1.86419 A11 1.87356 -0.00020 -0.00001 0.00000 -0.00000 1.87356 A12 1.86887 0.00000 -0.00000 0.00000 0.00000 1.86887 D1 -0.06982 -0.00060 0.00000 0.00000 0.00000 -0.06981 D2 2.01721 -0.00027 0.00001 -0.00000 0.00001 2.01722 D3 -2.17159 -0.00027 0.00001 0.00000 0.00001 -2.17158 D4 2.01722 -0.00027 0.00001 -0.00000 0.00001 2.01723 D5 -2.17894 0.00006 0.00002 -0.00000 0.00002 -2.17892 D6 -0.08456 0.00006 0.00002 0.00000 0.00002 -0.08454 D7 -2.17159 -0.00027 0.00001 0.00000 0.00001 -2.17158 D8 -0.08456 0.00006 0.00002 0.00000 0.00002 -0.08454 D9 2.00982 0.00006 0.00002 0.00000 0.00002 2.00984 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000021 0.001800 YES RMS Displacement 0.000009 0.001200 YES Predicted change in Energy=-1.752739D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0915 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5426 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0917 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0913 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0915 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0917 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0913 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.7691 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.8096 -DE/DX = 0.0002 ! ! A3 A(1,2,6) 107.347 -DE/DX = -0.0002 ! ! A4 A(3,2,5) 111.6559 -DE/DX = 0.0001 ! ! A5 A(3,2,6) 111.8823 -DE/DX = -0.0001 ! ! A6 A(5,2,6) 107.0783 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.769 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.6558 -DE/DX = 0.0001 ! ! A9 A(2,3,8) 111.8824 -DE/DX = -0.0001 ! ! A10 A(4,3,7) 106.8095 -DE/DX = 0.0002 ! ! A11 A(4,3,8) 107.3472 -DE/DX = -0.0002 ! ! A12 A(7,3,8) 107.0783 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -4.0002 -DE/DX = -0.0006 ! ! D2 D(1,2,3,7) 115.5778 -DE/DX = -0.0003 ! ! D3 D(1,2,3,8) -124.423 -DE/DX = -0.0003 ! ! D4 D(5,2,3,4) 115.578 -DE/DX = -0.0003 ! ! D5 D(5,2,3,7) -124.844 -DE/DX = 0.0001 ! ! D6 D(5,2,3,8) -4.8449 -DE/DX = 0.0001 ! ! D7 D(6,2,3,4) -124.4228 -DE/DX = -0.0003 ! ! D8 D(6,2,3,7) -4.8449 -DE/DX = 0.0001 ! ! D9 D(6,2,3,8) 115.1543 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00067788 RMS(Int)= 0.00126403 Iteration 2 RMS(Cart)= 0.00000157 RMS(Int)= 0.00126403 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126403 Iteration 1 RMS(Cart)= 0.00039784 RMS(Int)= 0.00074188 Iteration 2 RMS(Cart)= 0.00023355 RMS(Int)= 0.00082692 Iteration 3 RMS(Cart)= 0.00013711 RMS(Int)= 0.00094151 Iteration 4 RMS(Cart)= 0.00008049 RMS(Int)= 0.00102383 Iteration 5 RMS(Cart)= 0.00004725 RMS(Int)= 0.00107610 Iteration 6 RMS(Cart)= 0.00002774 RMS(Int)= 0.00110793 Iteration 7 RMS(Cart)= 0.00001628 RMS(Int)= 0.00112697 Iteration 8 RMS(Cart)= 0.00000956 RMS(Int)= 0.00113827 Iteration 9 RMS(Cart)= 0.00000561 RMS(Int)= 0.00114494 Iteration 10 RMS(Cart)= 0.00000329 RMS(Int)= 0.00114887 Iteration 11 RMS(Cart)= 0.00000193 RMS(Int)= 0.00115118 Iteration 12 RMS(Cart)= 0.00000114 RMS(Int)= 0.00115254 Iteration 13 RMS(Cart)= 0.00000067 RMS(Int)= 0.00115334 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.751803 -0.034390 1.882019 2 6 0 0.000080 -0.002250 1.091420 3 6 0 1.432462 0.002251 1.663991 4 1 0 1.432187 0.034390 2.755034 5 1 0 -0.200648 0.896696 0.505378 6 1 0 -0.175206 -0.857511 0.436589 7 1 0 1.981850 -0.896696 1.377798 8 1 0 2.010840 0.857512 1.310423 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091516 0.000000 3 C 2.195425 1.542588 0.000000 4 H 2.353018 2.195423 1.091516 0.000000 5 H 1.750952 1.091715 2.193049 2.910442 0.000000 6 H 1.760471 1.091330 2.197795 2.958781 1.755740 7 H 2.910441 2.193048 1.091715 1.750952 2.956463 8 H 2.958785 2.197796 1.091330 1.760474 2.353787 6 7 8 6 H 0.000000 7 H 2.353784 0.000000 8 H 2.912677 1.755740 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.3361098 19.6286276 19.6264720 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0449823599 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.67D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000020 -0.001107 -0.000048 Rot= 1.000000 0.000092 0.000000 -0.000231 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8541602220 A.U. after 5 cycles NFock= 5 Conv=0.67D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000016043 -0.001073251 -0.000030945 2 6 -0.000022492 0.001855831 0.000034526 3 6 -0.000007543 -0.001855840 0.000040584 4 1 0.000009535 0.001073309 -0.000033379 5 1 0.000010839 -0.000021816 -0.000187397 6 1 -0.000012597 -0.000035773 0.000180250 7 1 0.000121305 0.000021796 -0.000143031 8 1 -0.000115092 0.000035744 0.000139393 ------------------------------------------------------------------- Cartesian Forces: Max 0.001855840 RMS 0.000623738 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000893306 RMS 0.000270814 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 714 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01065 0.05250 0.05292 0.05331 0.16000 Eigenvalues --- 0.16000 0.16000 0.16006 0.16009 0.16744 Eigenvalues --- 0.28305 0.34636 0.34636 0.34636 0.34636 Eigenvalues --- 0.34637 0.356781000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.67262465D-06 EMin= 1.06457892D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00367711 RMS(Int)= 0.00001086 Iteration 2 RMS(Cart)= 0.00001053 RMS(Int)= 0.00000244 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000244 Iteration 1 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000073 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06267 -0.00000 0.00000 -0.00001 -0.00001 2.06266 R2 2.91507 0.00001 0.00000 0.00009 0.00009 2.91516 R3 2.06304 0.00008 0.00000 -0.00005 -0.00005 2.06299 R4 2.06231 -0.00008 0.00000 0.00003 0.00003 2.06235 R5 2.06267 -0.00000 0.00000 -0.00001 -0.00001 2.06266 R6 2.06304 0.00008 0.00000 -0.00005 -0.00005 2.06299 R7 2.06232 -0.00008 0.00000 0.00003 0.00003 2.06235 A1 1.95074 -0.00000 0.00000 0.00003 0.00002 1.95076 A2 1.86127 0.00031 0.00000 0.00346 0.00346 1.86473 A3 1.87643 -0.00030 0.00000 -0.00346 -0.00346 1.87296 A4 1.94720 0.00023 0.00000 0.00183 0.00183 1.94903 A5 1.95427 -0.00023 0.00000 -0.00178 -0.00178 1.95249 A6 1.86887 -0.00000 0.00000 -0.00002 -0.00002 1.86885 A7 1.95074 -0.00000 0.00000 0.00003 0.00002 1.95076 A8 1.94720 0.00023 0.00000 0.00183 0.00183 1.94902 A9 1.95427 -0.00023 0.00000 -0.00178 -0.00178 1.95249 A10 1.86127 0.00031 0.00000 0.00346 0.00346 1.86473 A11 1.87643 -0.00030 0.00000 -0.00346 -0.00346 1.87296 A12 1.86887 -0.00000 0.00000 -0.00002 -0.00002 1.86885 D1 -0.06109 -0.00089 0.00000 0.00000 0.00000 -0.06109 D2 2.02117 -0.00034 0.00000 0.00567 0.00567 2.02684 D3 -2.16765 -0.00034 0.00000 0.00569 0.00569 -2.16196 D4 2.02118 -0.00034 0.00000 0.00567 0.00567 2.02685 D5 -2.17975 0.00021 0.00000 0.01133 0.01134 -2.16841 D6 -0.08538 0.00021 0.00000 0.01136 0.01136 -0.07402 D7 -2.16764 -0.00034 0.00000 0.00569 0.00569 -2.16195 D8 -0.08538 0.00021 0.00000 0.01136 0.01136 -0.07402 D9 2.00899 0.00021 0.00000 0.01138 0.01138 2.02036 Item Value Threshold Converged? Maximum Force 0.000125 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.008351 0.001800 NO RMS Displacement 0.003677 0.001200 NO Predicted change in Energy=-3.833633D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.751922 -0.032240 1.882033 2 6 0 0.000028 -0.000841 1.091474 3 6 0 1.432462 0.000842 1.664066 4 1 0 1.432263 0.032240 2.755127 5 1 0 -0.199124 0.895490 0.500959 6 1 0 -0.176699 -0.859060 0.440883 7 1 0 1.983792 -0.895490 1.373545 8 1 0 2.008961 0.859060 1.314564 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091512 0.000000 3 C 2.195481 1.542638 0.000000 4 H 2.353107 2.195480 1.091512 0.000000 5 H 1.753179 1.091686 2.194376 2.913399 0.000000 6 H 1.758245 1.091348 2.196589 2.956162 1.755721 7 H 2.913399 2.194375 1.091686 1.753179 2.955357 8 H 2.956166 2.196591 1.091349 1.758248 2.353491 6 7 8 6 H 0.000000 7 H 2.353488 0.000000 8 H 2.914166 1.755721 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.3376536 19.6269371 19.6258794 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0443868802 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.67D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000027 0.001305 0.000068 Rot= 1.000000 -0.000109 -0.000000 0.000273 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8541640591 A.U. after 6 cycles NFock= 6 Conv=0.27D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000008971 -0.000670227 -0.000018108 2 6 -0.000007910 0.001022810 0.000019402 3 6 -0.000007673 -0.001022807 0.000019595 4 1 0.000005816 0.000670269 -0.000019216 5 1 0.000000570 0.000000427 -0.000000687 6 1 0.000000239 -0.000000486 -0.000000142 7 1 0.000000047 -0.000000449 -0.000000706 8 1 -0.000000060 0.000000463 -0.000000137 ------------------------------------------------------------------- Cartesian Forces: Max 0.001022810 RMS 0.000353107 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000530580 RMS 0.000156037 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 714 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.84D-06 DEPred=-3.83D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.66D-02 DXNew= 5.0454D-01 7.9707D-02 Trust test= 1.00D+00 RLast= 2.66D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01063 0.05269 0.05292 0.05311 0.16000 Eigenvalues --- 0.16000 0.16000 0.16004 0.16009 0.16744 Eigenvalues --- 0.28306 0.34636 0.34636 0.34636 0.34636 Eigenvalues --- 0.34637 0.356791000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.06343937D-02 Quartic linear search produced a step of 0.00164. Iteration 1 RMS(Cart)= 0.00000859 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06266 0.00000 -0.00000 0.00000 0.00000 2.06266 R2 2.91516 -0.00000 0.00000 -0.00001 -0.00001 2.91515 R3 2.06299 0.00000 -0.00000 0.00000 0.00000 2.06299 R4 2.06235 0.00000 0.00000 0.00000 0.00000 2.06235 R5 2.06266 0.00000 -0.00000 0.00000 0.00000 2.06266 R6 2.06299 0.00000 -0.00000 0.00000 0.00000 2.06299 R7 2.06235 0.00000 0.00000 0.00000 0.00000 2.06235 A1 1.95076 -0.00000 0.00000 -0.00001 -0.00001 1.95075 A2 1.86473 0.00018 0.00001 0.00001 0.00001 1.86474 A3 1.87296 -0.00017 -0.00001 0.00000 -0.00000 1.87296 A4 1.94903 0.00009 0.00000 -0.00000 0.00000 1.94903 A5 1.95249 -0.00010 -0.00000 -0.00000 -0.00000 1.95249 A6 1.86885 0.00000 -0.00000 0.00000 0.00000 1.86885 A7 1.95076 -0.00000 0.00000 -0.00001 -0.00001 1.95075 A8 1.94902 0.00009 0.00000 -0.00000 0.00000 1.94903 A9 1.95249 -0.00010 -0.00000 -0.00000 -0.00000 1.95249 A10 1.86473 0.00018 0.00001 0.00001 0.00001 1.86474 A11 1.87296 -0.00017 -0.00001 0.00000 -0.00000 1.87296 A12 1.86885 0.00000 -0.00000 0.00000 0.00000 1.86885 D1 -0.06109 -0.00053 0.00000 0.00000 0.00000 -0.06109 D2 2.02684 -0.00024 0.00001 -0.00000 0.00001 2.02685 D3 -2.16196 -0.00024 0.00001 0.00000 0.00001 -2.16195 D4 2.02685 -0.00024 0.00001 -0.00000 0.00001 2.02685 D5 -2.16841 0.00005 0.00002 -0.00000 0.00002 -2.16839 D6 -0.07402 0.00005 0.00002 0.00000 0.00002 -0.07400 D7 -2.16195 -0.00024 0.00001 0.00000 0.00001 -2.16194 D8 -0.07402 0.00005 0.00002 0.00000 0.00002 -0.07400 D9 2.02036 0.00005 0.00002 0.00000 0.00002 2.02038 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000020 0.001800 YES RMS Displacement 0.000009 0.001200 YES Predicted change in Energy=-1.534025D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0915 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5426 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0917 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0913 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0915 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0917 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0913 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.7704 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.8413 -DE/DX = 0.0002 ! ! A3 A(1,2,6) 107.3128 -DE/DX = -0.0002 ! ! A4 A(3,2,5) 111.6709 -DE/DX = 0.0001 ! ! A5 A(3,2,6) 111.8696 -DE/DX = -0.0001 ! ! A6 A(5,2,6) 107.0772 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.7702 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.6709 -DE/DX = 0.0001 ! ! A9 A(2,3,8) 111.8697 -DE/DX = -0.0001 ! ! A10 A(4,3,7) 106.8413 -DE/DX = 0.0002 ! ! A11 A(4,3,8) 107.313 -DE/DX = -0.0002 ! ! A12 A(7,3,8) 107.0771 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -3.5002 -DE/DX = -0.0005 ! ! D2 D(1,2,3,7) 116.1295 -DE/DX = -0.0002 ! ! D3 D(1,2,3,8) -123.8711 -DE/DX = -0.0002 ! ! D4 D(5,2,3,4) 116.1297 -DE/DX = -0.0002 ! ! D5 D(5,2,3,7) -124.2406 -DE/DX = 0.0001 ! ! D6 D(5,2,3,8) -4.2412 -DE/DX = 0.0001 ! ! D7 D(6,2,3,4) -123.8709 -DE/DX = -0.0002 ! ! D8 D(6,2,3,7) -4.2412 -DE/DX = 0.0001 ! ! D9 D(6,2,3,8) 115.7582 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00067782 RMS(Int)= 0.00126402 Iteration 2 RMS(Cart)= 0.00000157 RMS(Int)= 0.00126402 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126402 Iteration 1 RMS(Cart)= 0.00039781 RMS(Int)= 0.00074187 Iteration 2 RMS(Cart)= 0.00023353 RMS(Int)= 0.00082691 Iteration 3 RMS(Cart)= 0.00013709 RMS(Int)= 0.00094149 Iteration 4 RMS(Cart)= 0.00008048 RMS(Int)= 0.00102382 Iteration 5 RMS(Cart)= 0.00004724 RMS(Int)= 0.00107608 Iteration 6 RMS(Cart)= 0.00002773 RMS(Int)= 0.00110791 Iteration 7 RMS(Cart)= 0.00001628 RMS(Int)= 0.00112695 Iteration 8 RMS(Cart)= 0.00000956 RMS(Int)= 0.00113825 Iteration 9 RMS(Cart)= 0.00000561 RMS(Int)= 0.00114492 Iteration 10 RMS(Cart)= 0.00000329 RMS(Int)= 0.00114885 Iteration 11 RMS(Cart)= 0.00000193 RMS(Int)= 0.00115116 Iteration 12 RMS(Cart)= 0.00000114 RMS(Int)= 0.00115252 Iteration 13 RMS(Cart)= 0.00000067 RMS(Int)= 0.00115331 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.751916 -0.029644 1.882125 2 6 0 0.000048 -0.002037 1.091436 3 6 0 1.432474 0.002038 1.664025 4 1 0 1.432195 0.029644 2.755189 5 1 0 -0.198948 0.894418 0.501056 6 1 0 -0.176901 -0.860127 0.440733 7 1 0 1.983598 -0.894418 1.373495 8 1 0 2.009211 0.860127 1.314594 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091513 0.000000 3 C 2.195479 1.542634 0.000000 4 H 2.352891 2.195478 1.091513 0.000000 5 H 1.751289 1.091686 2.193257 2.913688 0.000000 6 H 1.760100 1.091349 2.197693 2.955941 1.755720 7 H 2.913688 2.193256 1.091687 1.751289 2.953742 8 H 2.955944 2.197695 1.091350 1.760103 2.353505 6 7 8 6 H 0.000000 7 H 2.353503 0.000000 8 H 2.915817 1.755720 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.3379816 19.6273537 19.6256233 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0444554165 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.67D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000017 -0.001108 -0.000042 Rot= 1.000000 0.000092 0.000000 -0.000231 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8541498090 A.U. after 5 cycles NFock= 5 Conv=0.67D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000012757 -0.000979497 -0.000024347 2 6 -0.000018349 0.001712934 0.000027656 3 6 -0.000005807 -0.001712944 0.000032751 4 1 0.000007372 0.000979552 -0.000026336 5 1 0.000010989 -0.000022733 -0.000187082 6 1 -0.000012493 -0.000034959 0.000180655 7 1 0.000120980 0.000022715 -0.000142911 8 1 -0.000115449 0.000034932 0.000139613 ------------------------------------------------------------------- Cartesian Forces: Max 0.001712944 RMS 0.000574827 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000818991 RMS 0.000249667 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 715 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01063 0.05252 0.05292 0.05328 0.16000 Eigenvalues --- 0.16000 0.16000 0.16006 0.16009 0.16744 Eigenvalues --- 0.28306 0.34636 0.34636 0.34636 0.34636 Eigenvalues --- 0.34637 0.356791000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.68234998D-06 EMin= 1.06343301D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00368134 RMS(Int)= 0.00001089 Iteration 2 RMS(Cart)= 0.00001056 RMS(Int)= 0.00000244 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000244 Iteration 1 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000073 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06266 -0.00000 0.00000 -0.00001 -0.00001 2.06265 R2 2.91515 0.00001 0.00000 0.00008 0.00008 2.91524 R3 2.06299 0.00008 0.00000 -0.00005 -0.00005 2.06293 R4 2.06235 -0.00008 0.00000 0.00004 0.00004 2.06239 R5 2.06266 -0.00000 0.00000 -0.00001 -0.00001 2.06265 R6 2.06299 0.00008 0.00000 -0.00005 -0.00005 2.06294 R7 2.06235 -0.00008 0.00000 0.00004 0.00004 2.06239 A1 1.95076 -0.00000 0.00000 0.00002 0.00002 1.95078 A2 1.86183 0.00029 0.00000 0.00347 0.00346 1.86529 A3 1.87583 -0.00028 0.00000 -0.00346 -0.00347 1.87236 A4 1.94746 0.00022 0.00000 0.00183 0.00183 1.94929 A5 1.95405 -0.00021 0.00000 -0.00178 -0.00178 1.95227 A6 1.86885 -0.00000 0.00000 -0.00001 -0.00001 1.86883 A7 1.95076 -0.00000 0.00000 0.00002 0.00002 1.95078 A8 1.94746 0.00022 0.00000 0.00183 0.00183 1.94929 A9 1.95405 -0.00021 0.00000 -0.00178 -0.00178 1.95227 A10 1.86183 0.00029 0.00000 0.00347 0.00346 1.86529 A11 1.87583 -0.00028 0.00000 -0.00346 -0.00347 1.87237 A12 1.86884 -0.00000 0.00000 -0.00002 -0.00001 1.86883 D1 -0.05236 -0.00082 0.00000 0.00000 0.00000 -0.05236 D2 2.03080 -0.00031 0.00000 0.00568 0.00568 2.03648 D3 -2.15801 -0.00031 0.00000 0.00570 0.00570 -2.15232 D4 2.03080 -0.00031 0.00000 0.00567 0.00568 2.03648 D5 -2.16922 0.00020 0.00000 0.01135 0.01135 -2.15786 D6 -0.07485 0.00020 0.00000 0.01137 0.01137 -0.06347 D7 -2.15801 -0.00031 0.00000 0.00570 0.00570 -2.15232 D8 -0.07484 0.00020 0.00000 0.01137 0.01137 -0.06347 D9 2.01953 0.00020 0.00000 0.01139 0.01139 2.03091 Item Value Threshold Converged? Maximum Force 0.000125 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.008346 0.001800 NO RMS Displacement 0.003681 0.001200 NO Predicted change in Energy=-3.838878D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.752019 -0.027491 1.882137 2 6 0 0.000003 -0.000626 1.091483 3 6 0 1.432474 0.000627 1.664090 4 1 0 1.432261 0.027491 2.755269 5 1 0 -0.197424 0.893187 0.496639 6 1 0 -0.178400 -0.861655 0.445042 7 1 0 1.985538 -0.893187 1.369244 8 1 0 2.007327 0.861655 1.318748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091510 0.000000 3 C 2.195528 1.542678 0.000000 4 H 2.352968 2.195527 1.091510 0.000000 5 H 1.753519 1.091658 2.194577 2.916626 0.000000 6 H 1.757872 1.091368 2.196479 2.953296 1.755703 7 H 2.916626 2.194577 1.091658 1.753519 2.952608 8 H 2.953299 2.196481 1.091369 1.757874 2.353249 6 7 8 6 H 0.000000 7 H 2.353247 0.000000 8 H 2.917286 1.755703 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.3393171 19.6258726 19.6250974 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0439311868 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.67D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000023 0.001307 0.000059 Rot= 1.000000 -0.000109 -0.000000 0.000273 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8541536509 A.U. after 6 cycles NFock= 6 Conv=0.26D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000006656 -0.000575812 -0.000013252 2 6 -0.000005402 0.000878775 0.000014670 3 6 -0.000006227 -0.000878772 0.000014436 4 1 0.000004149 0.000575850 -0.000014105 5 1 0.000000534 0.000000399 -0.000000704 6 1 0.000000230 -0.000000465 -0.000000186 7 1 0.000000085 -0.000000420 -0.000000697 8 1 -0.000000026 0.000000444 -0.000000162 ------------------------------------------------------------------- Cartesian Forces: Max 0.000878775 RMS 0.000303355 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000455789 RMS 0.000134042 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 715 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.84D-06 DEPred=-3.84D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.66D-02 DXNew= 5.0454D-01 7.9802D-02 Trust test= 1.00D+00 RLast= 2.66D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01062 0.05272 0.05291 0.05308 0.16000 Eigenvalues --- 0.16000 0.16000 0.16004 0.16009 0.16744 Eigenvalues --- 0.28306 0.34636 0.34636 0.34636 0.34636 Eigenvalues --- 0.34637 0.356791000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.06243492D-02 Quartic linear search produced a step of 0.00157. Iteration 1 RMS(Cart)= 0.00000810 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06265 0.00000 -0.00000 0.00000 0.00000 2.06265 R2 2.91524 -0.00000 0.00000 -0.00001 -0.00001 2.91523 R3 2.06293 0.00000 -0.00000 0.00000 0.00000 2.06294 R4 2.06239 0.00000 0.00000 0.00000 0.00000 2.06239 R5 2.06265 0.00000 -0.00000 0.00000 0.00000 2.06265 R6 2.06294 0.00000 -0.00000 0.00000 0.00000 2.06294 R7 2.06239 0.00000 0.00000 0.00000 0.00000 2.06239 A1 1.95078 -0.00000 0.00000 -0.00001 -0.00001 1.95077 A2 1.86529 0.00015 0.00001 0.00000 0.00001 1.86530 A3 1.87236 -0.00015 -0.00001 0.00000 -0.00000 1.87236 A4 1.94929 0.00008 0.00000 -0.00000 0.00000 1.94929 A5 1.95227 -0.00008 -0.00000 -0.00000 -0.00000 1.95226 A6 1.86883 0.00000 -0.00000 0.00000 0.00000 1.86883 A7 1.95078 -0.00000 0.00000 -0.00001 -0.00001 1.95077 A8 1.94929 0.00008 0.00000 -0.00000 0.00000 1.94929 A9 1.95227 -0.00008 -0.00000 -0.00000 -0.00000 1.95226 A10 1.86529 0.00015 0.00001 0.00000 0.00001 1.86530 A11 1.87237 -0.00015 -0.00001 0.00000 -0.00000 1.87237 A12 1.86883 0.00000 -0.00000 0.00000 0.00000 1.86883 D1 -0.05236 -0.00046 0.00000 0.00000 0.00000 -0.05236 D2 2.03648 -0.00021 0.00001 0.00000 0.00001 2.03649 D3 -2.15232 -0.00021 0.00001 0.00000 0.00001 -2.15231 D4 2.03648 -0.00021 0.00001 0.00000 0.00001 2.03649 D5 -2.15786 0.00004 0.00002 0.00000 0.00002 -2.15785 D6 -0.06347 0.00004 0.00002 0.00000 0.00002 -0.06346 D7 -2.15232 -0.00021 0.00001 0.00000 0.00001 -2.15231 D8 -0.06347 0.00004 0.00002 0.00000 0.00002 -0.06346 D9 2.03091 0.00004 0.00002 0.00000 0.00002 2.03093 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000018 0.001800 YES RMS Displacement 0.000008 0.001200 YES Predicted change in Energy=-1.313994D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0915 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5427 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0917 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0914 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0915 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0917 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0914 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.7715 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.8734 -DE/DX = 0.0002 ! ! A3 A(1,2,6) 107.2785 -DE/DX = -0.0001 ! ! A4 A(3,2,5) 111.686 -DE/DX = 0.0001 ! ! A5 A(3,2,6) 111.8567 -DE/DX = -0.0001 ! ! A6 A(5,2,6) 107.0762 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.7713 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.6859 -DE/DX = 0.0001 ! ! A9 A(2,3,8) 111.8568 -DE/DX = -0.0001 ! ! A10 A(4,3,7) 106.8734 -DE/DX = 0.0002 ! ! A11 A(4,3,8) 107.2787 -DE/DX = -0.0001 ! ! A12 A(7,3,8) 107.0761 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -3.0002 -DE/DX = -0.0005 ! ! D2 D(1,2,3,7) 116.6816 -DE/DX = -0.0002 ! ! D3 D(1,2,3,8) -123.3188 -DE/DX = -0.0002 ! ! D4 D(5,2,3,4) 116.6817 -DE/DX = -0.0002 ! ! D5 D(5,2,3,7) -123.6365 -DE/DX = 0.0 ! ! D6 D(5,2,3,8) -3.6368 -DE/DX = 0.0 ! ! D7 D(6,2,3,4) -123.3186 -DE/DX = -0.0002 ! ! D8 D(6,2,3,7) -3.6368 -DE/DX = 0.0 ! ! D9 D(6,2,3,8) 116.3628 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00067776 RMS(Int)= 0.00126402 Iteration 2 RMS(Cart)= 0.00000157 RMS(Int)= 0.00126402 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126402 Iteration 1 RMS(Cart)= 0.00039777 RMS(Int)= 0.00074186 Iteration 2 RMS(Cart)= 0.00023351 RMS(Int)= 0.00082690 Iteration 3 RMS(Cart)= 0.00013708 RMS(Int)= 0.00094148 Iteration 4 RMS(Cart)= 0.00008047 RMS(Int)= 0.00102380 Iteration 5 RMS(Cart)= 0.00004724 RMS(Int)= 0.00107606 Iteration 6 RMS(Cart)= 0.00002773 RMS(Int)= 0.00110789 Iteration 7 RMS(Cart)= 0.00001628 RMS(Int)= 0.00112693 Iteration 8 RMS(Cart)= 0.00000956 RMS(Int)= 0.00113823 Iteration 9 RMS(Cart)= 0.00000561 RMS(Int)= 0.00114490 Iteration 10 RMS(Cart)= 0.00000329 RMS(Int)= 0.00114883 Iteration 11 RMS(Cart)= 0.00000193 RMS(Int)= 0.00115114 Iteration 12 RMS(Cart)= 0.00000113 RMS(Int)= 0.00115250 Iteration 13 RMS(Cart)= 0.00000067 RMS(Int)= 0.00115329 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.752014 -0.024895 1.882215 2 6 0 0.000020 -0.001822 1.091451 3 6 0 1.432484 0.001824 1.664055 4 1 0 1.432204 0.024895 2.755321 5 1 0 -0.197246 0.892116 0.496741 6 1 0 -0.178598 -0.862722 0.444895 7 1 0 1.985340 -0.892115 1.369195 8 1 0 2.007572 0.862722 1.318779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091510 0.000000 3 C 2.195527 1.542674 0.000000 4 H 2.352785 2.195525 1.091510 0.000000 5 H 1.751632 1.091659 2.193459 2.916910 0.000000 6 H 1.759729 1.091369 2.197584 2.953069 1.755702 7 H 2.916910 2.193458 1.091659 1.751632 2.950990 8 H 2.953072 2.197585 1.091370 1.759732 2.353260 6 7 8 6 H 0.000000 7 H 2.353258 0.000000 8 H 2.918933 1.755702 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.3395984 19.6262394 19.6248925 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0439967339 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.67D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000014 -0.001108 -0.000035 Rot= 1.000000 0.000092 0.000000 -0.000231 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8541409809 A.U. after 5 cycles NFock= 5 Conv=0.68D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000009814 -0.000885077 -0.000018478 2 6 -0.000014569 0.001569003 0.000021504 3 6 -0.000004304 -0.001569014 0.000025688 4 1 0.000005462 0.000885130 -0.000020058 5 1 0.000011133 -0.000023647 -0.000186758 6 1 -0.000012384 -0.000034139 0.000181055 7 1 0.000120654 0.000023631 -0.000142781 8 1 -0.000115806 0.000034115 0.000139827 ------------------------------------------------------------------- Cartesian Forces: Max 0.001569014 RMS 0.000525670 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000744182 RMS 0.000228515 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 716 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01062 0.05255 0.05291 0.05324 0.16000 Eigenvalues --- 0.16000 0.16000 0.16006 0.16009 0.16744 Eigenvalues --- 0.28306 0.34636 0.34636 0.34636 0.34636 Eigenvalues --- 0.34637 0.356791000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.69078061D-06 EMin= 1.06242822D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00368502 RMS(Int)= 0.00001091 Iteration 2 RMS(Cart)= 0.00001058 RMS(Int)= 0.00000245 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000245 Iteration 1 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000073 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06266 -0.00000 0.00000 -0.00001 -0.00001 2.06265 R2 2.91523 0.00001 0.00000 0.00007 0.00007 2.91530 R3 2.06294 0.00008 0.00000 -0.00005 -0.00005 2.06288 R4 2.06239 -0.00008 0.00000 0.00004 0.00004 2.06243 R5 2.06266 -0.00000 0.00000 -0.00001 -0.00001 2.06265 R6 2.06294 0.00008 0.00000 -0.00005 -0.00005 2.06288 R7 2.06239 -0.00008 0.00000 0.00004 0.00004 2.06243 A1 1.95078 -0.00000 0.00000 0.00002 0.00001 1.95080 A2 1.86239 0.00026 0.00000 0.00347 0.00347 1.86586 A3 1.87523 -0.00026 0.00000 -0.00347 -0.00347 1.87176 A4 1.94772 0.00020 0.00000 0.00183 0.00182 1.94955 A5 1.95382 -0.00020 0.00000 -0.00179 -0.00179 1.95204 A6 1.86883 -0.00000 0.00000 -0.00001 -0.00001 1.86882 A7 1.95078 -0.00000 0.00000 0.00002 0.00001 1.95079 A8 1.94772 0.00020 0.00000 0.00183 0.00182 1.94955 A9 1.95383 -0.00020 0.00000 -0.00179 -0.00179 1.95204 A10 1.86239 0.00026 0.00000 0.00347 0.00347 1.86586 A11 1.87524 -0.00026 0.00000 -0.00347 -0.00347 1.87177 A12 1.86883 -0.00000 0.00000 -0.00001 -0.00001 1.86882 D1 -0.04364 -0.00074 0.00000 0.00000 0.00000 -0.04364 D2 2.04044 -0.00027 0.00000 0.00568 0.00568 2.04612 D3 -2.14837 -0.00027 0.00000 0.00570 0.00570 -2.14267 D4 2.04044 -0.00027 0.00000 0.00568 0.00568 2.04612 D5 -2.15867 0.00019 0.00000 0.01136 0.01137 -2.14731 D6 -0.06430 0.00020 0.00000 0.01138 0.01138 -0.05292 D7 -2.14837 -0.00027 0.00000 0.00570 0.00570 -2.14267 D8 -0.06430 0.00020 0.00000 0.01138 0.01138 -0.05291 D9 2.03008 0.00020 0.00000 0.01140 0.01140 2.04148 Item Value Threshold Converged? Maximum Force 0.000124 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.008340 0.001800 NO RMS Displacement 0.003685 0.001200 NO Predicted change in Energy=-3.843476D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.752100 -0.022740 1.882226 2 6 0 -0.000019 -0.000410 1.091490 3 6 0 1.432485 0.000411 1.664109 4 1 0 1.432259 0.022740 2.755389 5 1 0 -0.195722 0.890861 0.492328 6 1 0 -0.180102 -0.864229 0.449217 7 1 0 1.987278 -0.890860 1.364947 8 1 0 2.005683 0.864229 1.322947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091508 0.000000 3 C 2.195568 1.542712 0.000000 4 H 2.352850 2.195567 1.091508 0.000000 5 H 1.753864 1.091631 2.194773 2.919829 0.000000 6 H 1.757499 1.091389 2.196361 2.950399 1.755689 7 H 2.919829 2.194773 1.091631 1.753865 2.949827 8 H 2.950402 2.196363 1.091389 1.757501 2.353044 6 7 8 6 H 0.000000 7 H 2.353042 0.000000 8 H 2.920382 1.755689 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.3407239 19.6249693 19.6244344 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0435444982 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.67D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000019 0.001308 0.000050 Rot= 1.000000 -0.000109 0.000000 0.000273 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8541448271 A.U. after 6 cycles NFock= 6 Conv=0.25D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000004690 -0.000480818 -0.000009133 2 6 -0.000003270 0.000733854 0.000010663 3 6 -0.000005007 -0.000733849 0.000010062 4 1 0.000002737 0.000480851 -0.000009766 5 1 0.000000496 0.000000368 -0.000000720 6 1 0.000000222 -0.000000445 -0.000000231 7 1 0.000000125 -0.000000387 -0.000000688 8 1 0.000000008 0.000000427 -0.000000188 ------------------------------------------------------------------- Cartesian Forces: Max 0.000733854 RMS 0.000253306 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000380565 RMS 0.000111919 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 716 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.85D-06 DEPred=-3.84D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.66D-02 DXNew= 5.0454D-01 7.9885D-02 Trust test= 1.00D+00 RLast= 2.66D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01062 0.05275 0.05291 0.05305 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.16009 0.16744 Eigenvalues --- 0.28306 0.34636 0.34636 0.34636 0.34636 Eigenvalues --- 0.34637 0.356791000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.06157286D-02 Quartic linear search produced a step of 0.00149. Iteration 1 RMS(Cart)= 0.00000761 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06265 0.00000 -0.00000 0.00000 0.00000 2.06265 R2 2.91530 -0.00000 0.00000 -0.00001 -0.00001 2.91529 R3 2.06288 0.00000 -0.00000 0.00000 0.00000 2.06288 R4 2.06243 0.00000 0.00000 0.00000 0.00000 2.06243 R5 2.06265 0.00000 -0.00000 0.00000 0.00000 2.06265 R6 2.06288 0.00000 -0.00000 0.00000 0.00000 2.06289 R7 2.06243 0.00000 0.00000 0.00000 0.00000 2.06243 A1 1.95080 -0.00000 0.00000 -0.00001 -0.00001 1.95079 A2 1.86586 0.00013 0.00001 0.00000 0.00001 1.86587 A3 1.87176 -0.00013 -0.00001 0.00000 -0.00000 1.87176 A4 1.94955 0.00007 0.00000 -0.00000 0.00000 1.94955 A5 1.95204 -0.00007 -0.00000 -0.00000 -0.00000 1.95203 A6 1.86882 0.00000 -0.00000 0.00000 0.00000 1.86882 A7 1.95079 -0.00000 0.00000 -0.00001 -0.00001 1.95079 A8 1.94955 0.00007 0.00000 -0.00000 0.00000 1.94955 A9 1.95204 -0.00007 -0.00000 -0.00000 -0.00000 1.95203 A10 1.86586 0.00013 0.00001 0.00000 0.00001 1.86587 A11 1.87177 -0.00013 -0.00001 0.00000 -0.00000 1.87177 A12 1.86882 0.00000 -0.00000 0.00000 0.00000 1.86882 D1 -0.04364 -0.00038 0.00000 0.00000 0.00000 -0.04363 D2 2.04612 -0.00017 0.00001 0.00000 0.00001 2.04613 D3 -2.14267 -0.00017 0.00001 -0.00000 0.00001 -2.14266 D4 2.04612 -0.00017 0.00001 0.00000 0.00001 2.04613 D5 -2.14731 0.00004 0.00002 0.00000 0.00002 -2.14729 D6 -0.05292 0.00004 0.00002 0.00000 0.00002 -0.05290 D7 -2.14267 -0.00017 0.00001 -0.00000 0.00001 -2.14266 D8 -0.05291 0.00004 0.00002 0.00000 0.00002 -0.05290 D9 2.04148 0.00004 0.00002 -0.00000 0.00002 2.04149 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000017 0.001800 YES RMS Displacement 0.000008 0.001200 YES Predicted change in Energy=-1.092965D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0915 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5427 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0916 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0914 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0915 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0916 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0914 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.7724 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.9059 -DE/DX = 0.0001 ! ! A3 A(1,2,6) 107.2442 -DE/DX = -0.0001 ! ! A4 A(3,2,5) 111.7009 -DE/DX = 0.0001 ! ! A5 A(3,2,6) 111.8435 -DE/DX = -0.0001 ! ! A6 A(5,2,6) 107.0754 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.7723 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.7009 -DE/DX = 0.0001 ! ! A9 A(2,3,8) 111.8436 -DE/DX = -0.0001 ! ! A10 A(4,3,7) 106.9059 -DE/DX = 0.0001 ! ! A11 A(4,3,8) 107.2443 -DE/DX = -0.0001 ! ! A12 A(7,3,8) 107.0753 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -2.5002 -DE/DX = -0.0004 ! ! D2 D(1,2,3,7) 117.234 -DE/DX = -0.0002 ! ! D3 D(1,2,3,8) -122.7662 -DE/DX = -0.0002 ! ! D4 D(5,2,3,4) 117.2341 -DE/DX = -0.0002 ! ! D5 D(5,2,3,7) -123.0317 -DE/DX = 0.0 ! ! D6 D(5,2,3,8) -3.0318 -DE/DX = 0.0 ! ! D7 D(6,2,3,4) -122.766 -DE/DX = -0.0002 ! ! D8 D(6,2,3,7) -3.0318 -DE/DX = 0.0 ! ! D9 D(6,2,3,8) 116.968 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00067771 RMS(Int)= 0.00126401 Iteration 2 RMS(Cart)= 0.00000157 RMS(Int)= 0.00126401 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126401 Iteration 1 RMS(Cart)= 0.00039774 RMS(Int)= 0.00074185 Iteration 2 RMS(Cart)= 0.00023349 RMS(Int)= 0.00082690 Iteration 3 RMS(Cart)= 0.00013707 RMS(Int)= 0.00094147 Iteration 4 RMS(Cart)= 0.00008046 RMS(Int)= 0.00102379 Iteration 5 RMS(Cart)= 0.00004724 RMS(Int)= 0.00107605 Iteration 6 RMS(Cart)= 0.00002773 RMS(Int)= 0.00110788 Iteration 7 RMS(Cart)= 0.00001628 RMS(Int)= 0.00112692 Iteration 8 RMS(Cart)= 0.00000956 RMS(Int)= 0.00113821 Iteration 9 RMS(Cart)= 0.00000561 RMS(Int)= 0.00114488 Iteration 10 RMS(Cart)= 0.00000329 RMS(Int)= 0.00114881 Iteration 11 RMS(Cart)= 0.00000193 RMS(Int)= 0.00115112 Iteration 12 RMS(Cart)= 0.00000113 RMS(Int)= 0.00115248 Iteration 13 RMS(Cart)= 0.00000067 RMS(Int)= 0.00115328 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.752096 -0.020144 1.882289 2 6 0 -0.000004 -0.001607 1.091464 3 6 0 1.432492 0.001608 1.664081 4 1 0 1.432212 0.020144 2.755432 5 1 0 -0.195542 0.889789 0.492433 6 1 0 -0.180298 -0.865297 0.449074 7 1 0 1.987075 -0.889789 1.364900 8 1 0 2.005923 0.865297 1.322978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091508 0.000000 3 C 2.195567 1.542708 0.000000 4 H 2.352701 2.195565 1.091508 0.000000 5 H 1.751979 1.091631 2.193655 2.920108 0.000000 6 H 1.759358 1.091390 2.197466 2.950166 1.755688 7 H 2.920108 2.193655 1.091632 1.751979 2.948206 8 H 2.950170 2.197468 1.091390 1.759361 2.353052 6 7 8 6 H 0.000000 7 H 2.353050 0.000000 8 H 2.922024 1.755687 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.3409587 19.6252860 19.6242805 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0436069034 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.67D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000012 -0.001108 -0.000029 Rot= 1.000000 0.000093 0.000000 -0.000231 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8541337463 A.U. after 5 cycles NFock= 5 Conv=0.69D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000007221 -0.000790085 -0.000013347 2 6 -0.000011157 0.001424181 0.000016078 3 6 -0.000003033 -0.001424193 0.000019406 4 1 0.000003806 0.000790134 -0.000014554 5 1 0.000011272 -0.000024558 -0.000186426 6 1 -0.000012269 -0.000033314 0.000181451 7 1 0.000120325 0.000024543 -0.000142642 8 1 -0.000116164 0.000033292 0.000140034 ------------------------------------------------------------------- Cartesian Forces: Max 0.001424193 RMS 0.000476344 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000668947 RMS 0.000207421 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 717 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01062 0.05258 0.05291 0.05321 0.16000 Eigenvalues --- 0.16000 0.16000 0.16005 0.16009 0.16744 Eigenvalues --- 0.28306 0.34636 0.34636 0.34636 0.34636 Eigenvalues --- 0.34637 0.356791000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.69789586D-06 EMin= 1.06156584D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00368817 RMS(Int)= 0.00001093 Iteration 2 RMS(Cart)= 0.00001060 RMS(Int)= 0.00000245 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000245 Iteration 1 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000073 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06265 -0.00000 0.00000 -0.00000 -0.00000 2.06265 R2 2.91529 0.00000 0.00000 0.00006 0.00006 2.91536 R3 2.06288 0.00008 0.00000 -0.00005 -0.00005 2.06283 R4 2.06243 -0.00008 0.00000 0.00004 0.00004 2.06247 R5 2.06265 -0.00000 0.00000 -0.00000 -0.00000 2.06265 R6 2.06289 0.00008 0.00000 -0.00005 -0.00005 2.06283 R7 2.06243 -0.00008 0.00000 0.00004 0.00004 2.06247 A1 1.95080 -0.00000 0.00000 0.00002 0.00001 1.95081 A2 1.86296 0.00023 0.00000 0.00348 0.00347 1.86643 A3 1.87464 -0.00023 0.00000 -0.00347 -0.00347 1.87116 A4 1.94799 0.00019 0.00000 0.00183 0.00182 1.94981 A5 1.95359 -0.00019 0.00000 -0.00179 -0.00179 1.95180 A6 1.86881 -0.00000 0.00000 -0.00001 -0.00001 1.86881 A7 1.95080 -0.00000 0.00000 0.00002 0.00001 1.95081 A8 1.94799 0.00019 0.00000 0.00183 0.00182 1.94981 A9 1.95360 -0.00019 0.00000 -0.00179 -0.00179 1.95180 A10 1.86296 0.00023 0.00000 0.00348 0.00347 1.86643 A11 1.87464 -0.00023 0.00000 -0.00347 -0.00347 1.87117 A12 1.86881 -0.00000 0.00000 -0.00001 -0.00001 1.86880 D1 -0.03491 -0.00067 0.00000 0.00000 0.00000 -0.03491 D2 2.05008 -0.00024 0.00000 0.00569 0.00569 2.05577 D3 -2.13873 -0.00024 0.00000 0.00571 0.00571 -2.13302 D4 2.05008 -0.00024 0.00000 0.00569 0.00569 2.05577 D5 -2.14812 0.00019 0.00000 0.01137 0.01138 -2.13674 D6 -0.05374 0.00019 0.00000 0.01139 0.01139 -0.04235 D7 -2.13873 -0.00024 0.00000 0.00571 0.00571 -2.13302 D8 -0.05374 0.00019 0.00000 0.01139 0.01139 -0.04235 D9 2.04064 0.00019 0.00000 0.01141 0.01141 2.05205 Item Value Threshold Converged? Maximum Force 0.000124 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.008332 0.001800 NO RMS Displacement 0.003688 0.001200 NO Predicted change in Energy=-3.847418D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.752166 -0.017986 1.882299 2 6 0 -0.000036 -0.000192 1.091496 3 6 0 1.432493 0.000194 1.664126 4 1 0 1.432256 0.017986 2.755487 5 1 0 -0.194018 0.888510 0.488024 6 1 0 -0.181807 -0.866783 0.453408 7 1 0 1.989011 -0.888510 1.360655 8 1 0 2.004029 0.866783 1.327158 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091506 0.000000 3 C 2.195601 1.542740 0.000000 4 H 2.352753 2.195600 1.091506 0.000000 5 H 1.754214 1.091604 2.194963 2.923006 0.000000 6 H 1.757127 1.091410 2.196236 2.947471 1.755677 7 H 2.923007 2.194963 1.091604 1.754214 2.947015 8 H 2.947474 2.196237 1.091411 1.757129 2.352877 6 7 8 6 H 0.000000 7 H 2.352875 0.000000 8 H 2.923451 1.755676 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.3418726 19.6242285 19.6238911 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0432272844 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.67D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000016 0.001309 0.000040 Rot= 1.000000 -0.000109 0.000000 0.000273 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8541375959 A.U. after 6 cycles NFock= 6 Conv=0.25D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000003076 -0.000385340 -0.000005758 2 6 -0.000001519 0.000588189 0.000007388 3 6 -0.000004016 -0.000588184 0.000006482 4 1 0.000001581 0.000385368 -0.000006211 5 1 0.000000457 0.000000336 -0.000000735 6 1 0.000000214 -0.000000426 -0.000000275 7 1 0.000000165 -0.000000353 -0.000000677 8 1 0.000000042 0.000000410 -0.000000214 ------------------------------------------------------------------- Cartesian Forces: Max 0.000588189 RMS 0.000203011 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000304978 RMS 0.000089690 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 717 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.85D-06 DEPred=-3.85D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.67D-02 DXNew= 5.0454D-01 7.9955D-02 Trust test= 1.00D+00 RLast= 2.67D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01061 0.05278 0.05291 0.05302 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.16009 0.16744 Eigenvalues --- 0.28306 0.34636 0.34636 0.34636 0.34636 Eigenvalues --- 0.34637 0.356801000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.06085448D-02 Quartic linear search produced a step of 0.00141. Iteration 1 RMS(Cart)= 0.00000713 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06265 0.00000 -0.00000 0.00000 0.00000 2.06265 R2 2.91536 -0.00000 0.00000 -0.00001 -0.00001 2.91535 R3 2.06283 0.00000 -0.00000 0.00000 0.00000 2.06283 R4 2.06247 0.00000 0.00000 0.00000 0.00000 2.06247 R5 2.06265 0.00000 -0.00000 0.00000 0.00000 2.06265 R6 2.06283 0.00000 -0.00000 0.00000 0.00000 2.06283 R7 2.06247 0.00000 0.00000 0.00000 0.00000 2.06247 A1 1.95081 -0.00000 0.00000 -0.00001 -0.00001 1.95080 A2 1.86643 0.00010 0.00000 0.00000 0.00001 1.86644 A3 1.87116 -0.00010 -0.00000 0.00000 -0.00000 1.87116 A4 1.94981 0.00005 0.00000 -0.00000 0.00000 1.94981 A5 1.95180 -0.00005 -0.00000 -0.00000 -0.00000 1.95180 A6 1.86881 0.00000 -0.00000 0.00000 0.00000 1.86881 A7 1.95081 -0.00000 0.00000 -0.00001 -0.00001 1.95080 A8 1.94981 0.00005 0.00000 -0.00000 0.00000 1.94981 A9 1.95180 -0.00005 -0.00000 -0.00000 -0.00000 1.95180 A10 1.86643 0.00010 0.00000 0.00000 0.00001 1.86644 A11 1.87117 -0.00010 -0.00000 0.00000 -0.00000 1.87117 A12 1.86880 0.00000 -0.00000 0.00000 0.00000 1.86880 D1 -0.03491 -0.00030 0.00000 0.00000 0.00000 -0.03491 D2 2.05577 -0.00014 0.00001 0.00000 0.00001 2.05578 D3 -2.13302 -0.00014 0.00001 -0.00000 0.00001 -2.13302 D4 2.05577 -0.00014 0.00001 0.00000 0.00001 2.05578 D5 -2.13674 0.00003 0.00002 0.00000 0.00002 -2.13672 D6 -0.04235 0.00003 0.00002 0.00000 0.00002 -0.04233 D7 -2.13302 -0.00014 0.00001 -0.00000 0.00001 -2.13301 D8 -0.04235 0.00003 0.00002 0.00000 0.00002 -0.04233 D9 2.05205 0.00003 0.00002 -0.00000 0.00001 2.05206 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000016 0.001800 YES RMS Displacement 0.000007 0.001200 YES Predicted change in Energy=-8.710725D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0915 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5427 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0916 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0914 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0915 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0916 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0914 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.7731 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.9388 -DE/DX = 0.0001 ! ! A3 A(1,2,6) 107.2098 -DE/DX = -0.0001 ! ! A4 A(3,2,5) 111.7158 -DE/DX = 0.0001 ! ! A5 A(3,2,6) 111.8301 -DE/DX = -0.0001 ! ! A6 A(5,2,6) 107.0747 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.773 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.7158 -DE/DX = 0.0001 ! ! A9 A(2,3,8) 111.8302 -DE/DX = -0.0001 ! ! A10 A(4,3,7) 106.9388 -DE/DX = 0.0001 ! ! A11 A(4,3,8) 107.21 -DE/DX = -0.0001 ! ! A12 A(7,3,8) 107.0746 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -2.0002 -DE/DX = -0.0003 ! ! D2 D(1,2,3,7) 117.7867 -DE/DX = -0.0001 ! ! D3 D(1,2,3,8) -122.2133 -DE/DX = -0.0001 ! ! D4 D(5,2,3,4) 117.7868 -DE/DX = -0.0001 ! ! D5 D(5,2,3,7) -122.4263 -DE/DX = 0.0 ! ! D6 D(5,2,3,8) -2.4263 -DE/DX = 0.0 ! ! D7 D(6,2,3,4) -122.2131 -DE/DX = -0.0001 ! ! D8 D(6,2,3,7) -2.4262 -DE/DX = 0.0 ! ! D9 D(6,2,3,8) 117.5737 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00067768 RMS(Int)= 0.00126401 Iteration 2 RMS(Cart)= 0.00000157 RMS(Int)= 0.00126401 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126401 Iteration 1 RMS(Cart)= 0.00039772 RMS(Int)= 0.00074184 Iteration 2 RMS(Cart)= 0.00023348 RMS(Int)= 0.00082689 Iteration 3 RMS(Cart)= 0.00013706 RMS(Int)= 0.00094147 Iteration 4 RMS(Cart)= 0.00008046 RMS(Int)= 0.00102379 Iteration 5 RMS(Cart)= 0.00004723 RMS(Int)= 0.00107604 Iteration 6 RMS(Cart)= 0.00002773 RMS(Int)= 0.00110787 Iteration 7 RMS(Cart)= 0.00001628 RMS(Int)= 0.00112691 Iteration 8 RMS(Cart)= 0.00000956 RMS(Int)= 0.00113820 Iteration 9 RMS(Cart)= 0.00000561 RMS(Int)= 0.00114487 Iteration 10 RMS(Cart)= 0.00000329 RMS(Int)= 0.00114880 Iteration 11 RMS(Cart)= 0.00000193 RMS(Int)= 0.00115111 Iteration 12 RMS(Cart)= 0.00000113 RMS(Int)= 0.00115247 Iteration 13 RMS(Cart)= 0.00000067 RMS(Int)= 0.00115327 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.752162 -0.015390 1.882348 2 6 0 -0.000025 -0.001390 1.091476 3 6 0 1.432499 0.001391 1.664104 4 1 0 1.432219 0.015391 2.755520 5 1 0 -0.193837 0.887439 0.488134 6 1 0 -0.182001 -0.867850 0.453269 7 1 0 1.988804 -0.887439 1.360610 8 1 0 2.004264 0.867850 1.327191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091506 0.000000 3 C 2.195599 1.542736 0.000000 4 H 2.352637 2.195598 1.091507 0.000000 5 H 1.752330 1.091605 2.193844 2.923281 0.000000 6 H 1.758988 1.091411 2.197341 2.947233 1.755676 7 H 2.923282 2.193845 1.091605 1.752331 2.945390 8 H 2.947236 2.197342 1.091411 1.758991 2.352881 6 7 8 6 H 0.000000 7 H 2.352879 0.000000 8 H 2.925090 1.755675 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.3420609 19.6244949 19.6237880 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0432864672 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.67D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000009 -0.001108 -0.000022 Rot= 1.000000 0.000093 0.000000 -0.000231 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8541281119 A.U. after 5 cycles NFock= 5 Conv=0.70D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000004981 -0.000694614 -0.000008960 2 6 -0.000008122 0.001278612 0.000011384 3 6 -0.000001996 -0.001278625 0.000013915 4 1 0.000002407 0.000694659 -0.000009835 5 1 0.000011406 -0.000025466 -0.000186086 6 1 -0.000012149 -0.000032484 0.000181841 7 1 0.000119995 0.000025452 -0.000142494 8 1 -0.000116523 0.000032465 0.000140234 ------------------------------------------------------------------- Cartesian Forces: Max 0.001278625 RMS 0.000426942 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000593357 RMS 0.000186470 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 718 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01061 0.05261 0.05291 0.05318 0.16000 Eigenvalues --- 0.16000 0.16000 0.16005 0.16009 0.16744 Eigenvalues --- 0.28306 0.34636 0.34636 0.34636 0.34636 Eigenvalues --- 0.34637 0.356801000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.70367784D-06 EMin= 1.06084714D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00369076 RMS(Int)= 0.00001094 Iteration 2 RMS(Cart)= 0.00001061 RMS(Int)= 0.00000246 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000246 Iteration 1 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000073 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06265 -0.00000 0.00000 -0.00000 -0.00000 2.06264 R2 2.91535 0.00000 0.00000 0.00005 0.00005 2.91540 R3 2.06283 0.00008 0.00000 -0.00005 -0.00005 2.06278 R4 2.06247 -0.00008 0.00000 0.00004 0.00004 2.06251 R5 2.06265 -0.00000 0.00000 -0.00000 -0.00000 2.06265 R6 2.06283 0.00008 0.00000 -0.00005 -0.00005 2.06278 R7 2.06247 -0.00008 0.00000 0.00004 0.00004 2.06251 A1 1.95081 -0.00000 0.00000 0.00001 0.00001 1.95082 A2 1.86354 0.00021 0.00000 0.00348 0.00348 1.86701 A3 1.87404 -0.00021 0.00000 -0.00347 -0.00347 1.87057 A4 1.94825 0.00018 0.00000 0.00182 0.00182 1.95007 A5 1.95336 -0.00017 0.00000 -0.00179 -0.00180 1.95156 A6 1.86880 -0.00000 0.00000 -0.00001 -0.00000 1.86880 A7 1.95081 -0.00000 0.00000 0.00001 0.00001 1.95082 A8 1.94825 0.00018 0.00000 0.00182 0.00182 1.95007 A9 1.95336 -0.00017 0.00000 -0.00179 -0.00180 1.95157 A10 1.86354 0.00021 0.00000 0.00348 0.00348 1.86701 A11 1.87404 -0.00021 0.00000 -0.00347 -0.00347 1.87057 A12 1.86880 -0.00000 0.00000 -0.00001 -0.00001 1.86880 D1 -0.02618 -0.00059 0.00000 0.00000 0.00000 -0.02618 D2 2.05972 -0.00021 0.00000 0.00569 0.00569 2.06542 D3 -2.12908 -0.00021 0.00000 0.00571 0.00571 -2.12337 D4 2.05972 -0.00021 0.00000 0.00569 0.00569 2.06542 D5 -2.13755 0.00018 0.00000 0.01138 0.01139 -2.12617 D6 -0.04317 0.00018 0.00000 0.01140 0.01140 -0.03177 D7 -2.12908 -0.00021 0.00000 0.00571 0.00571 -2.12337 D8 -0.04317 0.00018 0.00000 0.01140 0.01140 -0.03177 D9 2.05121 0.00018 0.00000 0.01142 0.01142 2.06263 Item Value Threshold Converged? Maximum Force 0.000124 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.008323 0.001800 NO RMS Displacement 0.003691 0.001200 NO Predicted change in Energy=-3.850693D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.752216 -0.013231 1.882356 2 6 0 -0.000050 0.000026 1.091500 3 6 0 1.432500 -0.000025 1.664138 4 1 0 1.432253 0.013231 2.755563 5 1 0 -0.192314 0.886136 0.483730 6 1 0 -0.183514 -0.869315 0.457615 7 1 0 1.990737 -0.886136 1.356369 8 1 0 2.002365 0.869315 1.331382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091504 0.000000 3 C 2.195626 1.542762 0.000000 4 H 2.352678 2.195625 1.091505 0.000000 5 H 1.754567 1.091578 2.195146 2.926158 0.000000 6 H 1.756756 1.091432 2.196102 2.944513 1.755668 7 H 2.926160 2.195146 1.091578 1.754568 2.944173 8 H 2.944516 2.196104 1.091433 1.756758 2.352746 6 7 8 6 H 0.000000 7 H 2.352744 0.000000 8 H 2.926495 1.755667 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.3427620 19.6236511 19.6234680 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0429799722 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.67D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000012 0.001310 0.000031 Rot= 1.000000 -0.000109 0.000000 0.000274 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8541319644 A.U. after 6 cycles NFock= 6 Conv=0.24D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000001820 -0.000289473 -0.000003133 2 6 -0.000000153 0.000441927 0.000004851 3 6 -0.000003255 -0.000441923 0.000003702 4 1 0.000000684 0.000289496 -0.000003444 5 1 0.000000417 0.000000303 -0.000000751 6 1 0.000000207 -0.000000406 -0.000000321 7 1 0.000000206 -0.000000318 -0.000000666 8 1 0.000000075 0.000000394 -0.000000239 ------------------------------------------------------------------- Cartesian Forces: Max 0.000441927 RMS 0.000152517 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000229099 RMS 0.000067376 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 718 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.85D-06 DEPred=-3.85D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.67D-02 DXNew= 5.0454D-01 8.0013D-02 Trust test= 1.00D+00 RLast= 2.67D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01060 0.05281 0.05291 0.05299 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16009 0.16744 Eigenvalues --- 0.28307 0.34636 0.34636 0.34636 0.34636 Eigenvalues --- 0.34637 0.356801000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.06028078D-02 Quartic linear search produced a step of 0.00133. Iteration 1 RMS(Cart)= 0.00000666 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06264 0.00000 -0.00000 0.00000 0.00000 2.06264 R2 2.91540 -0.00000 0.00000 -0.00001 -0.00001 2.91539 R3 2.06278 0.00000 -0.00000 0.00000 0.00000 2.06278 R4 2.06251 0.00000 0.00000 0.00000 0.00000 2.06251 R5 2.06265 0.00000 -0.00000 0.00000 0.00000 2.06265 R6 2.06278 0.00000 -0.00000 0.00000 0.00000 2.06278 R7 2.06251 0.00000 0.00000 0.00000 0.00000 2.06251 A1 1.95082 -0.00000 0.00000 -0.00000 -0.00000 1.95082 A2 1.86701 0.00008 0.00000 0.00000 0.00001 1.86702 A3 1.87057 -0.00008 -0.00000 0.00000 -0.00000 1.87057 A4 1.95007 0.00004 0.00000 -0.00000 0.00000 1.95007 A5 1.95156 -0.00004 -0.00000 -0.00000 -0.00000 1.95156 A6 1.86880 0.00000 -0.00000 -0.00000 -0.00000 1.86880 A7 1.95082 -0.00000 0.00000 -0.00000 -0.00000 1.95081 A8 1.95007 0.00004 0.00000 -0.00000 0.00000 1.95007 A9 1.95157 -0.00004 -0.00000 -0.00000 -0.00000 1.95156 A10 1.86701 0.00008 0.00000 0.00000 0.00001 1.86702 A11 1.87057 -0.00008 -0.00000 0.00000 -0.00000 1.87057 A12 1.86880 0.00000 -0.00000 -0.00000 -0.00000 1.86879 D1 -0.02618 -0.00023 0.00000 0.00000 0.00000 -0.02618 D2 2.06542 -0.00010 0.00001 0.00000 0.00001 2.06543 D3 -2.12337 -0.00010 0.00001 -0.00000 0.00001 -2.12336 D4 2.06542 -0.00010 0.00001 0.00000 0.00001 2.06543 D5 -2.12617 0.00002 0.00002 0.00000 0.00002 -2.12615 D6 -0.03177 0.00002 0.00002 0.00000 0.00002 -0.03176 D7 -2.12337 -0.00010 0.00001 -0.00000 0.00001 -2.12336 D8 -0.03177 0.00002 0.00002 0.00000 0.00002 -0.03175 D9 2.06263 0.00002 0.00002 -0.00000 0.00001 2.06264 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000016 0.001800 YES RMS Displacement 0.000007 0.001200 YES Predicted change in Energy=-6.485077D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0915 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5428 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0916 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0914 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0915 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0916 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0914 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.7737 -DE/DX = 0.0 ! ! A2 A(1,2,5) 106.9719 -DE/DX = 0.0001 ! ! A3 A(1,2,6) 107.1756 -DE/DX = -0.0001 ! ! A4 A(3,2,5) 111.7306 -DE/DX = 0.0 ! ! A5 A(3,2,6) 111.8164 -DE/DX = 0.0 ! ! A6 A(5,2,6) 107.0742 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.7736 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.7306 -DE/DX = 0.0 ! ! A9 A(2,3,8) 111.8165 -DE/DX = 0.0 ! ! A10 A(4,3,7) 106.9719 -DE/DX = 0.0001 ! ! A11 A(4,3,8) 107.1757 -DE/DX = -0.0001 ! ! A12 A(7,3,8) 107.0741 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -1.5002 -DE/DX = -0.0002 ! ! D2 D(1,2,3,7) 118.3397 -DE/DX = -0.0001 ! ! D3 D(1,2,3,8) -121.6602 -DE/DX = -0.0001 ! ! D4 D(5,2,3,4) 118.3397 -DE/DX = -0.0001 ! ! D5 D(5,2,3,7) -121.8205 -DE/DX = 0.0 ! ! D6 D(5,2,3,8) -1.8204 -DE/DX = 0.0 ! ! D7 D(6,2,3,4) -121.6601 -DE/DX = -0.0001 ! ! D8 D(6,2,3,7) -1.8203 -DE/DX = 0.0 ! ! D9 D(6,2,3,8) 118.1798 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00067765 RMS(Int)= 0.00126400 Iteration 2 RMS(Cart)= 0.00000157 RMS(Int)= 0.00126400 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126400 Iteration 1 RMS(Cart)= 0.00039770 RMS(Int)= 0.00074184 Iteration 2 RMS(Cart)= 0.00023347 RMS(Int)= 0.00082688 Iteration 3 RMS(Cart)= 0.00013705 RMS(Int)= 0.00094146 Iteration 4 RMS(Cart)= 0.00008045 RMS(Int)= 0.00102378 Iteration 5 RMS(Cart)= 0.00004723 RMS(Int)= 0.00107603 Iteration 6 RMS(Cart)= 0.00002773 RMS(Int)= 0.00110786 Iteration 7 RMS(Cart)= 0.00001628 RMS(Int)= 0.00112690 Iteration 8 RMS(Cart)= 0.00000955 RMS(Int)= 0.00113819 Iteration 9 RMS(Cart)= 0.00000561 RMS(Int)= 0.00114486 Iteration 10 RMS(Cart)= 0.00000329 RMS(Int)= 0.00114879 Iteration 11 RMS(Cart)= 0.00000193 RMS(Int)= 0.00115110 Iteration 12 RMS(Cart)= 0.00000113 RMS(Int)= 0.00115246 Iteration 13 RMS(Cart)= 0.00000067 RMS(Int)= 0.00115326 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.752213 -0.010635 1.882391 2 6 0 -0.000041 -0.001172 1.091486 3 6 0 1.432503 0.001173 1.664123 4 1 0 1.432226 0.010636 2.755587 5 1 0 -0.192131 0.885065 0.483844 6 1 0 -0.183704 -0.870383 0.457479 7 1 0 1.990525 -0.885065 1.356325 8 1 0 2.002596 0.870383 1.331415 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091505 0.000000 3 C 2.195624 1.542757 0.000000 4 H 2.352594 2.195623 1.091505 0.000000 5 H 1.752685 1.091578 2.194028 2.926428 0.000000 6 H 1.758620 1.091433 2.197208 2.944270 1.755666 7 H 2.926429 2.194028 1.091579 1.752686 2.942545 8 H 2.944273 2.197209 1.091433 1.758622 2.352747 6 7 8 6 H 0.000000 7 H 2.352746 0.000000 8 H 2.928129 1.755666 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.3429039 19.6238670 19.6234157 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0430358523 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.67D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000006 -0.001108 -0.000015 Rot= 1.000000 0.000093 -0.000000 -0.000231 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8541240831 A.U. after 5 cycles NFock= 5 Conv=0.73D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000003098 -0.000598761 -0.000005323 2 6 -0.000005466 0.001132443 0.000007430 3 6 -0.000001193 -0.001132456 0.000009222 4 1 0.000001266 0.000598801 -0.000005905 5 1 0.000011536 -0.000026369 -0.000185739 6 1 -0.000012022 -0.000031648 0.000182226 7 1 0.000119664 0.000026357 -0.000142338 8 1 -0.000116882 0.000031632 0.000140427 ------------------------------------------------------------------- Cartesian Forces: Max 0.001132456 RMS 0.000377577 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000517483 RMS 0.000165775 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 719 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01060 0.05264 0.05291 0.05315 0.16000 Eigenvalues --- 0.16000 0.16000 0.16004 0.16009 0.16744 Eigenvalues --- 0.28307 0.34636 0.34636 0.34636 0.34636 Eigenvalues --- 0.34637 0.356801000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.70811070D-06 EMin= 1.06027313D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00369279 RMS(Int)= 0.00001096 Iteration 2 RMS(Cart)= 0.00001062 RMS(Int)= 0.00000246 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000246 Iteration 1 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000073 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06265 -0.00000 0.00000 -0.00000 -0.00000 2.06264 R2 2.91539 0.00000 0.00000 0.00004 0.00004 2.91543 R3 2.06278 0.00008 0.00000 -0.00005 -0.00005 2.06273 R4 2.06251 -0.00008 0.00000 0.00004 0.00004 2.06255 R5 2.06265 -0.00000 0.00000 -0.00000 -0.00000 2.06264 R6 2.06278 0.00008 0.00000 -0.00005 -0.00005 2.06274 R7 2.06251 -0.00008 0.00000 0.00004 0.00004 2.06255 A1 1.95082 -0.00000 0.00000 0.00001 0.00000 1.95083 A2 1.86412 0.00018 0.00000 0.00348 0.00348 1.86759 A3 1.87344 -0.00018 0.00000 -0.00347 -0.00348 1.86997 A4 1.94850 0.00016 0.00000 0.00182 0.00182 1.95032 A5 1.95312 -0.00016 0.00000 -0.00180 -0.00180 1.95132 A6 1.86879 -0.00000 0.00000 -0.00000 -0.00000 1.86879 A7 1.95082 -0.00000 0.00000 0.00001 0.00000 1.95082 A8 1.94850 0.00016 0.00000 0.00182 0.00182 1.95032 A9 1.95312 -0.00016 0.00000 -0.00180 -0.00180 1.95132 A10 1.86412 0.00018 0.00000 0.00348 0.00348 1.86760 A11 1.87345 -0.00018 0.00000 -0.00347 -0.00348 1.86997 A12 1.86879 -0.00000 0.00000 -0.00000 -0.00000 1.86879 D1 -0.01746 -0.00052 0.00000 0.00000 0.00000 -0.01746 D2 2.06937 -0.00017 0.00000 0.00570 0.00570 2.07507 D3 -2.11943 -0.00017 0.00000 0.00571 0.00571 -2.11372 D4 2.06937 -0.00017 0.00000 0.00570 0.00570 2.07507 D5 -2.12698 0.00017 0.00000 0.01139 0.01139 -2.11559 D6 -0.03260 0.00017 0.00000 0.01141 0.01141 -0.02119 D7 -2.11943 -0.00017 0.00000 0.00571 0.00571 -2.11371 D8 -0.03260 0.00017 0.00000 0.01141 0.01141 -0.02119 D9 2.06179 0.00017 0.00000 0.01142 0.01142 2.07321 Item Value Threshold Converged? Maximum Force 0.000124 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.008313 0.001800 NO RMS Displacement 0.003693 0.001200 NO Predicted change in Energy=-3.853294D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.752250 -0.008474 1.882397 2 6 0 -0.000059 0.000244 1.091503 3 6 0 1.432505 -0.000244 1.664147 4 1 0 1.432249 0.008475 2.755616 5 1 0 -0.190609 0.883738 0.479445 6 1 0 -0.185221 -0.871826 0.461836 7 1 0 1.992455 -0.883738 1.352089 8 1 0 2.000692 0.871826 1.335617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091503 0.000000 3 C 2.195644 1.542777 0.000000 4 H 2.352623 2.195643 1.091504 0.000000 5 H 1.754924 1.091552 2.195323 2.929284 0.000000 6 H 1.756386 1.091455 2.195962 2.941525 1.755661 7 H 2.929286 2.195323 1.091552 1.754925 2.941300 8 H 2.941528 2.195963 1.091455 1.756388 2.352652 6 7 8 6 H 0.000000 7 H 2.352651 0.000000 8 H 2.929511 1.755660 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.3433911 19.6232379 19.6231656 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0428028978 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.67D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000008 0.001311 0.000022 Rot= 1.000000 -0.000109 0.000000 0.000274 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8541279378 A.U. after 6 cycles NFock= 6 Conv=0.23D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000923 -0.000193314 -0.000001263 2 6 0.000000824 0.000295218 0.000003058 3 6 -0.000002726 -0.000295215 0.000001729 4 1 0.000000047 0.000193331 -0.000001473 5 1 0.000000376 0.000000269 -0.000000766 6 1 0.000000200 -0.000000388 -0.000000367 7 1 0.000000247 -0.000000281 -0.000000653 8 1 0.000000109 0.000000379 -0.000000265 ------------------------------------------------------------------- Cartesian Forces: Max 0.000295218 RMS 0.000101874 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000153001 RMS 0.000044998 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 719 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.85D-06 DEPred=-3.85D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.67D-02 DXNew= 5.0454D-01 8.0059D-02 Trust test= 1.00D+00 RLast= 2.67D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01060 0.05283 0.05291 0.05296 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16010 0.16744 Eigenvalues --- 0.28307 0.34636 0.34636 0.34636 0.34636 Eigenvalues --- 0.34637 0.356801000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.05985250D-02 Quartic linear search produced a step of 0.00125. Iteration 1 RMS(Cart)= 0.00000622 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06264 0.00000 -0.00000 0.00000 0.00000 2.06264 R2 2.91543 -0.00000 0.00000 -0.00001 -0.00001 2.91542 R3 2.06273 0.00000 -0.00000 0.00000 0.00000 2.06274 R4 2.06255 0.00000 0.00000 0.00000 0.00000 2.06255 R5 2.06264 0.00000 -0.00000 0.00000 0.00000 2.06264 R6 2.06274 0.00000 -0.00000 0.00000 0.00000 2.06274 R7 2.06255 0.00000 0.00000 0.00000 0.00000 2.06255 A1 1.95083 -0.00000 0.00000 -0.00000 -0.00000 1.95082 A2 1.86759 0.00005 0.00000 0.00000 0.00001 1.86760 A3 1.86997 -0.00005 -0.00000 0.00000 -0.00000 1.86997 A4 1.95032 0.00003 0.00000 -0.00000 0.00000 1.95032 A5 1.95132 -0.00003 -0.00000 -0.00000 -0.00000 1.95132 A6 1.86879 0.00000 -0.00000 -0.00000 -0.00000 1.86879 A7 1.95082 -0.00000 0.00000 -0.00000 -0.00000 1.95082 A8 1.95032 0.00003 0.00000 -0.00000 0.00000 1.95032 A9 1.95132 -0.00003 -0.00000 -0.00000 -0.00000 1.95132 A10 1.86760 0.00005 0.00000 0.00000 0.00001 1.86760 A11 1.86997 -0.00005 -0.00000 0.00000 -0.00000 1.86997 A12 1.86879 0.00000 -0.00000 -0.00000 -0.00000 1.86879 D1 -0.01746 -0.00015 0.00000 0.00000 0.00000 -0.01746 D2 2.07507 -0.00007 0.00001 0.00000 0.00001 2.07508 D3 -2.11372 -0.00007 0.00001 -0.00000 0.00001 -2.11371 D4 2.07507 -0.00007 0.00001 0.00000 0.00001 2.07508 D5 -2.11559 0.00002 0.00001 0.00000 0.00002 -2.11557 D6 -0.02119 0.00001 0.00001 0.00000 0.00001 -0.02118 D7 -2.11371 -0.00007 0.00001 -0.00000 0.00001 -2.11371 D8 -0.02119 0.00001 0.00001 0.00000 0.00001 -0.02117 D9 2.07321 0.00001 0.00001 -0.00000 0.00001 2.07322 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000015 0.001800 YES RMS Displacement 0.000006 0.001200 YES Predicted change in Energy=-4.254647D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0915 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5428 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0916 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0915 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0915 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0916 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0915 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.7741 -DE/DX = 0.0 ! ! A2 A(1,2,5) 107.0053 -DE/DX = 0.0001 ! ! A3 A(1,2,6) 107.1413 -DE/DX = -0.0001 ! ! A4 A(3,2,5) 111.7452 -DE/DX = 0.0 ! ! A5 A(3,2,6) 111.8026 -DE/DX = 0.0 ! ! A6 A(5,2,6) 107.0738 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.7739 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.7453 -DE/DX = 0.0 ! ! A9 A(2,3,8) 111.8027 -DE/DX = 0.0 ! ! A10 A(4,3,7) 107.0053 -DE/DX = 0.0001 ! ! A11 A(4,3,8) 107.1415 -DE/DX = -0.0001 ! ! A12 A(7,3,8) 107.0737 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -1.0002 -DE/DX = -0.0002 ! ! D2 D(1,2,3,7) 118.8928 -DE/DX = -0.0001 ! ! D3 D(1,2,3,8) -121.107 -DE/DX = -0.0001 ! ! D4 D(5,2,3,4) 118.8928 -DE/DX = -0.0001 ! ! D5 D(5,2,3,7) -121.2143 -DE/DX = 0.0 ! ! D6 D(5,2,3,8) -1.2141 -DE/DX = 0.0 ! ! D7 D(6,2,3,4) -121.1069 -DE/DX = -0.0001 ! ! D8 D(6,2,3,7) -1.214 -DE/DX = 0.0 ! ! D9 D(6,2,3,8) 118.7862 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00067762 RMS(Int)= 0.00126400 Iteration 2 RMS(Cart)= 0.00000157 RMS(Int)= 0.00126400 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126400 Iteration 1 RMS(Cart)= 0.00039769 RMS(Int)= 0.00074184 Iteration 2 RMS(Cart)= 0.00023346 RMS(Int)= 0.00082688 Iteration 3 RMS(Cart)= 0.00013705 RMS(Int)= 0.00094146 Iteration 4 RMS(Cart)= 0.00008045 RMS(Int)= 0.00102377 Iteration 5 RMS(Cart)= 0.00004723 RMS(Int)= 0.00107603 Iteration 6 RMS(Cart)= 0.00002772 RMS(Int)= 0.00110785 Iteration 7 RMS(Cart)= 0.00001628 RMS(Int)= 0.00112689 Iteration 8 RMS(Cart)= 0.00000955 RMS(Int)= 0.00113819 Iteration 9 RMS(Cart)= 0.00000561 RMS(Int)= 0.00114486 Iteration 10 RMS(Cart)= 0.00000329 RMS(Int)= 0.00114879 Iteration 11 RMS(Cart)= 0.00000193 RMS(Int)= 0.00115110 Iteration 12 RMS(Cart)= 0.00000113 RMS(Int)= 0.00115245 Iteration 13 RMS(Cart)= 0.00000067 RMS(Int)= 0.00115325 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.752249 -0.005879 1.882419 2 6 0 -0.000054 -0.000953 1.091496 3 6 0 1.432506 0.000954 1.664138 4 1 0 1.432233 0.005880 2.755631 5 1 0 -0.190424 0.882668 0.479564 6 1 0 -0.185410 -0.872894 0.461704 7 1 0 1.992239 -0.882667 1.352048 8 1 0 2.000919 0.872894 1.335652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091504 0.000000 3 C 2.195642 1.542773 0.000000 4 H 2.352573 2.195641 1.091504 0.000000 5 H 1.753044 1.091553 2.194205 2.929548 0.000000 6 H 1.758252 1.091455 2.197068 2.941277 1.755660 7 H 2.929550 2.194205 1.091553 1.753046 2.939669 8 H 2.941280 2.197069 1.091456 1.758255 2.352651 6 7 8 6 H 0.000000 7 H 2.352649 0.000000 8 H 2.931142 1.755659 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.3434866 19.6234033 19.6231640 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0428553964 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.67D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000004 -0.001109 -0.000009 Rot= 1.000000 0.000093 -0.000000 -0.000232 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8541216638 A.U. after 5 cycles NFock= 5 Conv=0.75D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000001576 -0.000502621 -0.000002443 2 6 -0.000003195 0.000985821 0.000004220 3 6 -0.000000624 -0.000985834 0.000005333 4 1 0.000000385 0.000502656 -0.000002771 5 1 0.000011661 -0.000027268 -0.000185384 6 1 -0.000011891 -0.000030806 0.000182604 7 1 0.000119330 0.000027258 -0.000142173 8 1 -0.000117241 0.000030794 0.000140613 ------------------------------------------------------------------- Cartesian Forces: Max 0.000985834 RMS 0.000328406 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000441398 RMS 0.000145504 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 720 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01060 0.05267 0.05291 0.05312 0.16000 Eigenvalues --- 0.16000 0.16000 0.16004 0.16009 0.16744 Eigenvalues --- 0.28307 0.34636 0.34636 0.34636 0.34636 Eigenvalues --- 0.34637 0.356801000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.71118300D-06 EMin= 1.05984456D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00369425 RMS(Int)= 0.00001096 Iteration 2 RMS(Cart)= 0.00001063 RMS(Int)= 0.00000246 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000246 Iteration 1 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000073 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06264 -0.00000 0.00000 -0.00000 -0.00000 2.06264 R2 2.91542 0.00000 0.00000 0.00003 0.00003 2.91544 R3 2.06274 0.00008 0.00000 -0.00005 -0.00005 2.06269 R4 2.06255 -0.00008 0.00000 0.00004 0.00004 2.06259 R5 2.06264 -0.00000 0.00000 -0.00000 -0.00000 2.06264 R6 2.06274 0.00008 0.00000 -0.00005 -0.00005 2.06269 R7 2.06255 -0.00008 0.00000 0.00004 0.00004 2.06260 A1 1.95083 -0.00000 0.00000 0.00001 0.00000 1.95083 A2 1.86470 0.00016 0.00000 0.00349 0.00348 1.86818 A3 1.87285 -0.00016 0.00000 -0.00347 -0.00348 1.86937 A4 1.94876 0.00015 0.00000 0.00182 0.00182 1.95058 A5 1.95288 -0.00015 0.00000 -0.00180 -0.00180 1.95108 A6 1.86879 -0.00000 0.00000 -0.00000 0.00000 1.86879 A7 1.95083 -0.00000 0.00000 0.00001 0.00000 1.95083 A8 1.94876 0.00015 0.00000 0.00182 0.00182 1.95058 A9 1.95288 -0.00015 0.00000 -0.00180 -0.00180 1.95108 A10 1.86470 0.00016 0.00000 0.00349 0.00348 1.86818 A11 1.87285 -0.00016 0.00000 -0.00347 -0.00348 1.86938 A12 1.86878 -0.00000 0.00000 -0.00000 0.00000 1.86879 D1 -0.00873 -0.00044 0.00000 0.00000 0.00000 -0.00873 D2 2.07902 -0.00014 0.00000 0.00570 0.00570 2.08473 D3 -2.10977 -0.00014 0.00000 0.00571 0.00571 -2.10406 D4 2.07902 -0.00014 0.00000 0.00570 0.00570 2.08473 D5 -2.11640 0.00017 0.00000 0.01140 0.01140 -2.10501 D6 -0.02202 0.00017 0.00000 0.01141 0.01141 -0.01060 D7 -2.10977 -0.00014 0.00000 0.00571 0.00571 -2.10406 D8 -0.02201 0.00017 0.00000 0.01141 0.01141 -0.01060 D9 2.07237 0.00017 0.00000 0.01143 0.01142 2.08380 Item Value Threshold Converged? Maximum Force 0.000124 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.008300 0.001800 NO RMS Displacement 0.003694 0.001200 NO Predicted change in Energy=-3.855214D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.752269 -0.003717 1.882423 2 6 0 -0.000065 0.000464 1.091505 3 6 0 1.432508 -0.000463 1.664153 4 1 0 1.432245 0.003718 2.755648 5 1 0 -0.188903 0.881318 0.475172 6 1 0 -0.186930 -0.874315 0.466071 7 1 0 1.994166 -0.881317 1.347818 8 1 0 1.999011 0.874315 1.339863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091503 0.000000 3 C 2.195655 1.542787 0.000000 4 H 2.352589 2.195653 1.091503 0.000000 5 H 1.755284 1.091527 2.195492 2.932384 0.000000 6 H 1.756018 1.091478 2.195813 2.938508 1.755657 7 H 2.932386 2.195493 1.091527 1.755286 2.938398 8 H 2.938511 2.195815 1.091478 1.756020 2.352596 6 7 8 6 H 0.000000 7 H 2.352595 0.000000 8 H 2.932500 1.755657 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.3437592 19.6229896 19.6229844 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0426962975 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.67D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000005 0.001311 0.000013 Rot= 1.000000 -0.000109 0.000000 0.000274 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8541255199 A.U. after 6 cycles NFock= 6 Conv=0.22D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000388 -0.000096960 -0.000000153 2 6 0.000001410 0.000148209 0.000002012 3 6 -0.000002428 -0.000148206 0.000000566 4 1 -0.000000330 0.000096971 -0.000000300 5 1 0.000000335 0.000000234 -0.000000781 6 1 0.000000194 -0.000000369 -0.000000413 7 1 0.000000289 -0.000000242 -0.000000640 8 1 0.000000143 0.000000364 -0.000000291 ------------------------------------------------------------------- Cartesian Forces: Max 0.000148209 RMS 0.000051133 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000076756 RMS 0.000022579 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 720 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.86D-06 DEPred=-3.86D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.67D-02 DXNew= 5.0454D-01 8.0091D-02 Trust test= 1.00D+00 RLast= 2.67D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01060 0.05286 0.05291 0.05293 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16010 0.16744 Eigenvalues --- 0.28307 0.34636 0.34636 0.34636 0.34636 Eigenvalues --- 0.34637 0.356811000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.05957031D-02 Quartic linear search produced a step of 0.00116. Iteration 1 RMS(Cart)= 0.00000580 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06264 0.00000 -0.00000 0.00000 0.00000 2.06264 R2 2.91544 -0.00000 0.00000 -0.00001 -0.00001 2.91544 R3 2.06269 0.00000 -0.00000 0.00000 0.00000 2.06269 R4 2.06259 0.00000 0.00000 0.00000 0.00000 2.06260 R5 2.06264 0.00000 -0.00000 0.00000 0.00000 2.06264 R6 2.06269 0.00000 -0.00000 0.00000 0.00000 2.06269 R7 2.06260 0.00000 0.00000 0.00000 0.00000 2.06260 A1 1.95083 -0.00000 0.00000 -0.00000 -0.00000 1.95083 A2 1.86818 0.00003 0.00000 0.00000 0.00001 1.86819 A3 1.86937 -0.00003 -0.00000 0.00000 -0.00000 1.86937 A4 1.95058 0.00001 0.00000 -0.00000 0.00000 1.95058 A5 1.95108 -0.00001 -0.00000 -0.00000 -0.00000 1.95108 A6 1.86879 0.00000 0.00000 -0.00000 -0.00000 1.86879 A7 1.95083 -0.00000 0.00000 -0.00000 -0.00000 1.95082 A8 1.95058 0.00001 0.00000 -0.00000 0.00000 1.95058 A9 1.95108 -0.00001 -0.00000 -0.00000 -0.00000 1.95108 A10 1.86818 0.00003 0.00000 0.00000 0.00001 1.86819 A11 1.86938 -0.00003 -0.00000 0.00000 -0.00000 1.86938 A12 1.86879 0.00000 0.00000 -0.00000 -0.00000 1.86878 D1 -0.00873 -0.00008 0.00000 0.00000 0.00000 -0.00873 D2 2.08473 -0.00003 0.00001 0.00000 0.00001 2.08473 D3 -2.10406 -0.00003 0.00001 -0.00000 0.00001 -2.10405 D4 2.08473 -0.00003 0.00001 0.00000 0.00001 2.08473 D5 -2.10501 0.00001 0.00001 0.00000 0.00002 -2.10499 D6 -0.01060 0.00001 0.00001 0.00000 0.00001 -0.01059 D7 -2.10406 -0.00003 0.00001 -0.00000 0.00001 -2.10405 D8 -0.01060 0.00001 0.00001 0.00000 0.00001 -0.01059 D9 2.08380 0.00001 0.00001 -0.00000 0.00001 2.08381 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000015 0.001800 YES RMS Displacement 0.000006 0.001200 YES Predicted change in Energy=-2.021383D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0915 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5428 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0915 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0915 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0915 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0915 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0915 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.7743 -DE/DX = 0.0 ! ! A2 A(1,2,5) 107.0389 -DE/DX = 0.0 ! ! A3 A(1,2,6) 107.1072 -DE/DX = 0.0 ! ! A4 A(3,2,5) 111.7598 -DE/DX = 0.0 ! ! A5 A(3,2,6) 111.7886 -DE/DX = 0.0 ! ! A6 A(5,2,6) 107.0736 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.7741 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.7598 -DE/DX = 0.0 ! ! A9 A(2,3,8) 111.7886 -DE/DX = 0.0 ! ! A10 A(4,3,7) 107.039 -DE/DX = 0.0 ! ! A11 A(4,3,8) 107.1073 -DE/DX = 0.0 ! ! A12 A(7,3,8) 107.0735 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -0.5002 -DE/DX = -0.0001 ! ! D2 D(1,2,3,7) 119.446 -DE/DX = 0.0 ! ! D3 D(1,2,3,8) -120.5537 -DE/DX = 0.0 ! ! D4 D(5,2,3,4) 119.4459 -DE/DX = 0.0 ! ! D5 D(5,2,3,7) -120.6079 -DE/DX = 0.0 ! ! D6 D(5,2,3,8) -0.6076 -DE/DX = 0.0 ! ! D7 D(6,2,3,4) -120.5536 -DE/DX = 0.0 ! ! D8 D(6,2,3,7) -0.6075 -DE/DX = 0.0 ! ! D9 D(6,2,3,8) 119.3928 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00067761 RMS(Int)= 0.00126400 Iteration 2 RMS(Cart)= 0.00000157 RMS(Int)= 0.00126400 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126400 Iteration 1 RMS(Cart)= 0.00039769 RMS(Int)= 0.00074184 Iteration 2 RMS(Cart)= 0.00023346 RMS(Int)= 0.00082688 Iteration 3 RMS(Cart)= 0.00013705 RMS(Int)= 0.00094146 Iteration 4 RMS(Cart)= 0.00008045 RMS(Int)= 0.00102377 Iteration 5 RMS(Cart)= 0.00004723 RMS(Int)= 0.00107603 Iteration 6 RMS(Cart)= 0.00002772 RMS(Int)= 0.00110785 Iteration 7 RMS(Cart)= 0.00001627 RMS(Int)= 0.00112689 Iteration 8 RMS(Cart)= 0.00000955 RMS(Int)= 0.00113819 Iteration 9 RMS(Cart)= 0.00000561 RMS(Int)= 0.00114486 Iteration 10 RMS(Cart)= 0.00000329 RMS(Int)= 0.00114878 Iteration 11 RMS(Cart)= 0.00000193 RMS(Int)= 0.00115109 Iteration 12 RMS(Cart)= 0.00000113 RMS(Int)= 0.00115245 Iteration 13 RMS(Cart)= 0.00000067 RMS(Int)= 0.00115325 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.752269 -0.001122 1.882431 2 6 0 -0.000062 -0.000734 1.091504 3 6 0 1.432506 0.000735 1.664150 4 1 0 1.432239 0.001123 2.755653 5 1 0 -0.188716 0.880247 0.475295 6 1 0 -0.187116 -0.875383 0.465943 7 1 0 1.993945 -0.880247 1.347778 8 1 0 1.999233 0.875383 1.339899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091504 0.000000 3 C 2.195653 1.542782 0.000000 4 H 2.352573 2.195651 1.091504 0.000000 5 H 1.753406 1.091527 2.194375 2.932642 0.000000 6 H 1.757887 1.091479 2.196920 2.938256 1.755656 7 H 2.932645 2.194376 1.091528 1.753408 2.936763 8 H 2.938258 2.196921 1.091479 1.757889 2.352591 6 7 8 6 H 0.000000 7 H 2.352590 0.000000 8 H 2.934127 1.755655 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.3438085 19.6231043 19.6230332 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0427453297 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.67D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= 0.000001 -0.001109 -0.000002 Rot= 1.000000 0.000093 -0.000000 -0.000232 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8541208562 A.U. after 5 cycles NFock= 5 Conv=0.75D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000415 -0.000406292 -0.000000321 2 6 -0.000001311 0.000838894 0.000001756 3 6 -0.000000290 -0.000838908 0.000002253 4 1 -0.000000236 0.000406321 -0.000000436 5 1 0.000011782 -0.000028162 -0.000185021 6 1 -0.000011754 -0.000029959 0.000182977 7 1 0.000118995 0.000028155 -0.000142000 8 1 -0.000117601 0.000029951 0.000140792 ------------------------------------------------------------------- Cartesian Forces: Max 0.000838908 RMS 0.000279660 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000365175 RMS 0.000125913 Search for a local minimum. Step number 1 out of a maximum of 38 on scan point 721 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01060 0.05270 0.05291 0.05309 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.16009 0.16744 Eigenvalues --- 0.28307 0.34636 0.34636 0.34636 0.34636 Eigenvalues --- 0.34637 0.356811000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.71288640D-06 EMin= 1.05956208D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00369515 RMS(Int)= 0.00001097 Iteration 2 RMS(Cart)= 0.00001064 RMS(Int)= 0.00000246 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000246 Iteration 1 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000073 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06264 -0.00000 0.00000 -0.00000 -0.00000 2.06264 R2 2.91544 0.00000 0.00000 0.00001 0.00001 2.91545 R3 2.06269 0.00008 0.00000 -0.00005 -0.00005 2.06264 R4 2.06260 -0.00008 0.00000 0.00004 0.00004 2.06264 R5 2.06264 -0.00000 0.00000 -0.00000 -0.00000 2.06264 R6 2.06269 0.00008 0.00000 -0.00005 -0.00005 2.06264 R7 2.06260 -0.00008 0.00000 0.00004 0.00004 2.06264 A1 1.95083 0.00000 0.00000 0.00000 -0.00000 1.95083 A2 1.86529 0.00013 0.00000 0.00349 0.00348 1.86877 A3 1.87226 -0.00013 0.00000 -0.00347 -0.00348 1.86878 A4 1.94901 0.00013 0.00000 0.00182 0.00181 1.95083 A5 1.95264 -0.00013 0.00000 -0.00181 -0.00181 1.95083 A6 1.86878 -0.00000 0.00000 0.00000 0.00000 1.86879 A7 1.95083 0.00000 0.00000 0.00000 -0.00000 1.95083 A8 1.94901 0.00013 0.00000 0.00182 0.00181 1.95083 A9 1.95264 -0.00013 0.00000 -0.00181 -0.00181 1.95083 A10 1.86529 0.00013 0.00000 0.00349 0.00348 1.86877 A11 1.87226 -0.00013 0.00000 -0.00347 -0.00348 1.86878 A12 1.86878 -0.00000 0.00000 0.00000 0.00000 1.86878 D1 -0.00001 -0.00037 0.00000 0.00000 0.00000 -0.00000 D2 2.08868 -0.00010 0.00000 0.00570 0.00570 2.09438 D3 -2.10012 -0.00010 0.00000 0.00571 0.00571 -2.09440 D4 2.08868 -0.00010 0.00000 0.00570 0.00570 2.09438 D5 -2.10582 0.00016 0.00000 0.01140 0.01140 -2.09442 D6 -0.01143 0.00016 0.00000 0.01141 0.01141 -0.00002 D7 -2.10011 -0.00010 0.00000 0.00571 0.00571 -2.09440 D8 -0.01143 0.00016 0.00000 0.01142 0.01141 -0.00002 D9 2.08296 0.00016 0.00000 0.01143 0.01143 2.09439 Item Value Threshold Converged? Maximum Force 0.000124 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.008287 0.001800 NO RMS Displacement 0.003695 0.001200 NO Predicted change in Energy=-3.856449D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.752272 0.001040 1.882433 2 6 0 -0.000067 0.000683 1.091505 3 6 0 1.432509 -0.000683 1.664154 4 1 0 1.432240 -0.001039 2.755657 5 1 0 -0.187198 0.878874 0.470910 6 1 0 -0.188639 -0.876782 0.470319 7 1 0 1.995868 -0.878874 1.343554 8 1 0 1.997320 0.876781 1.344119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091503 0.000000 3 C 2.195658 1.542790 0.000000 4 H 2.352577 2.195656 1.091503 0.000000 5 H 1.755648 1.091502 2.195655 2.935455 0.000000 6 H 1.755653 1.091502 2.195658 2.935463 1.755657 7 H 2.935458 2.195656 1.091503 1.755649 2.935467 8 H 2.935466 2.195659 1.091502 1.755655 2.352577 6 7 8 6 H 0.000000 7 H 2.352577 0.000000 8 H 2.935461 1.755656 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.3438659 19.6229244 19.6229065 Standard basis: 6-311+G(2d,p) (5D, 7F) 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0426603198 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.67D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/410913/Gau-137846.chk" B after Tr= -0.000001 0.001312 0.000003 Rot= 1.000000 -0.000110 0.000000 0.000274 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=23081614. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8541247131 A.U. after 6 cycles NFock= 6 Conv=0.21D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000216 -0.000000507 0.000000196 2 6 0.000001604 0.000001050 0.000001715 3 6 -0.000002363 -0.000001049 0.000000216 4 1 -0.000000445 0.000000512 0.000000072 5 1 0.000000293 0.000000199 -0.000000795 6 1 0.000000189 -0.000000351 -0.000000460 7 1 0.000000331 -0.000000203 -0.000000626 8 1 0.000000177 0.000000349 -0.000000317 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002363 RMS 0.000000819 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002380 RMS 0.000000549 Search for a local minimum. Step number 2 out of a maximum of 38 on scan point 721 out of 721 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.86D-06 DEPred=-3.86D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.67D-02 DXNew= 5.0454D-01 8.0111D-02 Trust test= 1.00D+00 RLast= 2.67D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01059 0.05289 0.05290 0.05291 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16010 0.16744 Eigenvalues --- 0.28307 0.34636 0.34636 0.34636 0.34636 Eigenvalues --- 0.34637 0.356811000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.05943463D-02 Quartic linear search produced a step of 0.00108. Iteration 1 RMS(Cart)= 0.00000541 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06264 0.00000 -0.00000 0.00000 0.00000 2.06264 R2 2.91545 -0.00000 0.00000 -0.00001 -0.00001 2.91544 R3 2.06264 0.00000 -0.00000 0.00000 0.00000 2.06264 R4 2.06264 0.00000 0.00000 0.00000 0.00000 2.06264 R5 2.06264 0.00000 -0.00000 0.00000 0.00000 2.06264 R6 2.06264 0.00000 -0.00000 0.00000 0.00000 2.06264 R7 2.06264 0.00000 0.00000 0.00000 0.00000 2.06264 A1 1.95083 -0.00000 -0.00000 -0.00000 -0.00000 1.95083 A2 1.86877 0.00000 0.00000 0.00000 0.00001 1.86878 A3 1.86878 0.00000 -0.00000 0.00000 -0.00000 1.86878 A4 1.95083 -0.00000 0.00000 -0.00000 0.00000 1.95083 A5 1.95083 -0.00000 -0.00000 -0.00000 -0.00000 1.95083 A6 1.86879 -0.00000 0.00000 -0.00000 -0.00000 1.86878 A7 1.95083 -0.00000 -0.00000 -0.00000 -0.00000 1.95083 A8 1.95083 -0.00000 0.00000 -0.00000 0.00000 1.95083 A9 1.95083 -0.00000 -0.00000 -0.00000 -0.00000 1.95083 A10 1.86877 0.00000 0.00000 0.00000 0.00001 1.86878 A11 1.86878 0.00000 -0.00000 0.00000 -0.00000 1.86878 A12 1.86878 -0.00000 0.00000 -0.00000 -0.00000 1.86878 D1 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 D2 2.09438 0.00000 0.00001 0.00000 0.00001 2.09439 D3 -2.09440 -0.00000 0.00001 -0.00000 0.00000 -2.09440 D4 2.09438 0.00000 0.00001 0.00000 0.00001 2.09439 D5 -2.09442 0.00000 0.00001 0.00001 0.00002 -2.09440 D6 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00001 D7 -2.09440 -0.00000 0.00001 -0.00000 0.00000 -2.09440 D8 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00000 D9 2.09439 -0.00000 0.00001 -0.00000 0.00001 2.09439 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000014 0.001800 YES RMS Displacement 0.000005 0.001200 YES Predicted change in Energy=-2.127267D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0915 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5428 -DE/DX = 0.0 ! ! R3 R(2,5) 1.0915 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0915 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0915 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0915 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0915 -DE/DX = 0.0 ! ! A1 A(1,2,3) 111.7743 -DE/DX = 0.0 ! ! A2 A(1,2,5) 107.0728 -DE/DX = 0.0 ! ! A3 A(1,2,6) 107.0733 -DE/DX = 0.0 ! ! A4 A(3,2,5) 111.7741 -DE/DX = 0.0 ! ! A5 A(3,2,6) 111.7743 -DE/DX = 0.0 ! ! A6 A(5,2,6) 107.0736 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.7742 -DE/DX = 0.0 ! ! A8 A(2,3,7) 111.7742 -DE/DX = 0.0 ! ! A9 A(2,3,8) 111.7744 -DE/DX = 0.0 ! ! A10 A(4,3,7) 107.0729 -DE/DX = 0.0 ! ! A11 A(4,3,8) 107.0733 -DE/DX = 0.0 ! ! A12 A(7,3,8) 107.0735 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -0.0002 -DE/DX = 0.0 ! ! D2 D(1,2,3,7) 119.9993 -DE/DX = 0.0 ! ! D3 D(1,2,3,8) -120.0004 -DE/DX = 0.0 ! ! D4 D(5,2,3,4) 119.9992 -DE/DX = 0.0 ! ! D5 D(5,2,3,7) -120.0014 -DE/DX = 0.0 ! ! D6 D(5,2,3,8) -0.001 -DE/DX = 0.0 ! ! D7 D(6,2,3,4) -120.0003 -DE/DX = 0.0 ! ! D8 D(6,2,3,7) -0.0009 -DE/DX = 0.0 ! ! D9 D(6,2,3,8) 119.9995 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Summary of Optimized Potential Surface Scan (add -79.0 to energies): 1 2 3 4 5 Eigenvalues -- -0.854125 -0.854126 -0.854128 -0.854132 -0.854138 R1 1.091534 1.091503 1.091500 1.091503 1.091506 R2 1.542644 1.542780 1.542812 1.542780 1.542745 R3 1.091534 1.091503 1.091417 1.091428 1.091410 R4 1.091534 1.091504 1.091583 1.091579 1.091603 R5 1.091534 1.091503 1.091499 1.091502 1.091505 R6 1.091534 1.091503 1.091416 1.091427 1.091409 R7 1.091534 1.091504 1.091583 1.091578 1.091603 A1 111.788267 111.773870 111.772375 111.772379 111.772270 A2 107.058097 107.105581 107.141593 107.176231 107.209867 A3 107.058051 107.041064 107.008712 106.973352 106.939628 A4 111.788267 111.788695 111.799442 111.815412 111.829708 A5 111.788260 111.759758 111.745288 111.730030 111.715806 A6 107.058051 107.073458 107.075370 107.075197 107.075160 A7 111.788267 111.774019 111.772526 111.772527 111.772416 A8 111.788260 111.788634 111.799370 111.815338 111.829632 A9 111.788267 111.759712 111.745258 111.730010 111.715801 A10 107.058051 107.105473 107.141467 107.176091 107.209715 A11 107.058097 107.040985 107.008650 106.973308 106.939602 A12 107.058051 107.073600 107.075508 107.075322 107.075268 D1 0.000000 0.499932 0.999835 1.499833 1.999832 D2 119.999979 120.551020 121.103428 121.658874 122.211834 D3 -120.000043 -119.448604 -118.896332 -118.340638 -117.787705 D4 120.000043 120.551097 121.103536 121.659002 122.211981 D5 -119.999979 -119.397815 -118.792870 -118.181956 -117.576017 D6 0.000000 0.602560 1.207369 1.818531 2.424443 D7 -119.999979 -119.448635 -118.896329 -118.340606 -117.787641 D8 0.000000 0.602453 1.207264 1.818436 2.424361 D9 119.999979 120.602828 121.207503 121.818923 122.424821 6 7 8 9 10 Eigenvalues -- -0.854145 -0.854154 -0.854164 -0.854176 -0.854190 R1 1.091508 1.091510 1.091512 1.091515 1.091518 R2 1.542714 1.542679 1.542640 1.542595 1.542543 R3 1.091389 1.091369 1.091349 1.091329 1.091311 R4 1.091631 1.091658 1.091685 1.091714 1.091742 R5 1.091508 1.091510 1.091512 1.091515 1.091518 R6 1.091389 1.091368 1.091348 1.091329 1.091310 R7 1.091630 1.091658 1.091685 1.091713 1.091742 A1 111.771618 111.770596 111.769357 111.767948 111.766372 A2 107.244008 107.278360 107.312728 107.347028 107.381226 A3 106.906579 106.874073 106.841977 106.810270 106.778978 A4 111.843340 111.856546 111.869465 111.882131 111.894536 A5 111.701124 111.686157 111.671073 111.655935 111.640761 A6 107.075697 107.076604 107.077713 107.078972 107.080377 A7 111.771761 111.770737 111.769495 111.768081 111.766501 A8 111.843263 111.856470 111.869391 111.882062 111.894472 A9 111.701137 111.686188 111.671125 111.656008 111.640856 A10 107.243844 107.278187 107.312546 107.346839 107.381032 A11 106.906571 106.874082 106.842001 106.810309 106.779032 A12 107.075784 107.076665 107.077746 107.078974 107.080346 D1 2.499832 2.999833 3.499833 3.999833 4.499833 D2 122.764636 123.317187 123.869438 124.421338 124.972839 D3 -117.234979 -116.682530 -116.130409 -115.578663 -115.027342 D4 122.764799 123.317365 123.869627 124.421536 124.973042 D5 -116.970397 -116.365280 -115.760768 -115.156959 -114.553953 D6 3.029988 3.635002 4.239385 4.843040 5.445867 D7 -117.234882 -116.682401 -116.130247 -115.578471 -115.027120 D8 3.029921 3.634954 4.239358 4.843034 5.445885 D9 123.030306 123.635236 124.239511 124.843033 125.445704 11 12 13 14 15 Eigenvalues -- -0.854205 -0.854221 -0.854239 -0.854259 -0.854280 R1 1.091522 1.091526 1.091530 1.091535 1.091540 R2 1.542485 1.542422 1.542353 1.542279 1.542198 R3 1.091293 1.091276 1.091260 1.091245 1.091230 R4 1.091771 1.091800 1.091830 1.091859 1.091890 R5 1.091522 1.091526 1.091530 1.091535 1.091540 R6 1.091293 1.091276 1.091260 1.091245 1.091230 R7 1.091771 1.091800 1.091830 1.091859 1.091890 A1 111.764625 111.762706 111.760615 111.758354 111.755924 A2 107.415296 107.449208 107.482935 107.516444 107.549707 A3 106.748137 106.717779 106.687932 106.658624 106.629881 A4 111.906665 111.918503 111.930040 111.941265 111.952169 A5 111.625563 111.610351 111.595141 111.579948 111.564785 A6 107.081929 107.083632 107.085483 107.087480 107.089621 A7 111.764750 111.762826 111.760731 111.758464 111.756029 A8 111.906606 111.918451 111.929995 111.941228 111.952140 A9 111.625680 111.610491 111.595303 111.580130 111.564988 A10 107.415099 107.449010 107.482737 107.516250 107.549519 A11 106.748203 106.717854 106.688015 106.658712 106.629970 A12 107.081865 107.083533 107.085349 107.087313 107.089422 D1 4.999834 5.499834 5.999834 6.499834 6.999834 D2 125.523890 126.074444 126.624454 127.173873 127.722657 D3 -114.476493 -113.926164 -113.376399 -112.827245 -112.278745 D4 125.524097 126.074651 126.624658 127.174071 127.722846 D5 -113.951847 -113.350739 -112.750722 -112.151890 -111.554332 D6 6.047770 6.648653 7.248424 7.846992 8.444267 D7 -114.476245 -113.925891 -113.376106 -112.826935 -112.278422 D8 6.047812 6.648719 7.248514 7.847104 8.444401 D9 126.047429 126.648112 127.247661 127.845986 128.442999 16 17 18 19 20 Eigenvalues -- -0.854303 -0.854327 -0.854352 -0.854379 -0.854408 R1 1.091545 1.091551 1.091557 1.091563 1.091570 R2 1.542113 1.542022 1.541926 1.541825 1.541719 R3 1.091217 1.091204 1.091192 1.091181 1.091170 R4 1.091920 1.091950 1.091981 1.092012 1.092043 R5 1.091545 1.091551 1.091557 1.091563 1.091570 R6 1.091217 1.091204 1.091192 1.091181 1.091170 R7 1.091920 1.091950 1.091981 1.092012 1.092043 A1 111.753327 111.750565 111.747639 111.744553 111.741308 A2 107.582695 107.615378 107.647730 107.679722 107.711329 A3 106.601727 106.574188 106.547287 106.521045 106.495486 A4 111.962743 111.972980 111.982871 111.992410 112.001588 A5 111.549669 111.534612 111.519630 111.504736 111.489943 A6 107.091903 107.094325 107.096884 107.099578 107.102404 A7 111.753426 111.750658 111.747727 111.744635 111.741385 A8 111.962723 111.972968 111.982868 111.992414 112.001599 A9 111.549891 111.534852 111.519886 111.505006 111.490226 A10 107.582514 107.615207 107.647570 107.679576 107.711198 A11 106.601816 106.574273 106.547365 106.521114 106.495543 A12 107.091674 107.094068 107.096602 107.099273 107.102081 D1 7.499834 7.999835 8.499835 8.999835 9.499835 D2 128.270760 128.818141 129.364758 129.910569 130.455536 D3 -111.730940 -111.183872 -110.637581 -110.092105 -109.547481 D4 128.270938 128.818304 129.364904 129.910696 130.455643 D5 -110.958137 -110.363389 -109.770173 -109.178569 -108.588656 D6 9.040163 9.634598 10.227488 10.818756 11.408326 D7 -111.730609 -111.183538 -110.637249 -110.091779 -109.547166 D8 9.040317 9.634768 10.227674 10.818955 11.408535 D9 129.038616 129.632755 130.225336 130.816281 131.405518 21 22 23 24 25 Eigenvalues -- -0.854437 -0.854468 -0.854500 -0.854534 -0.854569 R1 1.091577 1.091584 1.091592 1.091600 1.091609 R2 1.541608 1.541492 1.541372 1.541247 1.541119 R3 1.091161 1.091152 1.091145 1.091138 1.091132 R4 1.092074 1.092105 1.092136 1.092167 1.092198 R5 1.091577 1.091584 1.091592 1.091600 1.091609 R6 1.091161 1.091152 1.091145 1.091138 1.091131 R7 1.092074 1.092105 1.092136 1.092167 1.092198 A1 111.737907 111.734352 111.730647 111.726793 111.722795 A2 107.742525 107.773284 107.803583 107.833398 107.862706 A3 106.470628 106.446491 106.423094 106.400454 106.378586 A4 112.010400 112.018840 112.026902 112.034583 112.041877 A5 111.475264 111.460712 111.446299 111.432037 111.417938 A6 107.105362 107.108448 107.111661 107.114998 107.118459 A7 111.737979 111.734419 111.730708 111.726850 111.722847 A8 112.010418 112.018864 112.026932 112.034617 112.041914 A9 111.475558 111.461015 111.446610 111.432355 111.418261 A10 107.742410 107.773186 107.803503 107.833336 107.862662 A11 106.470671 106.446518 106.423103 106.400444 106.378558 A12 107.105023 107.108097 107.111301 107.114632 107.118089 D1 9.999835 10.499835 10.999835 11.499836 11.999836 D2 130.999621 131.542787 132.084998 132.626221 133.166424 D3 -109.003745 -108.460932 -107.919074 -107.378202 -106.838347 D4 130.999705 131.542848 132.085036 132.626237 133.166417 D5 -108.000509 -107.414201 -106.829801 -106.247378 -105.666995 D6 11.996125 12.582081 13.166127 13.748199 14.328235 D7 -109.003445 -108.460650 -107.918812 -107.377963 -106.838131 D8 11.996341 12.582302 13.166351 13.748423 14.328457 D9 131.992974 132.578583 133.162279 133.744000 134.323686 26 27 28 29 30 Eigenvalues -- -0.854605 -0.854642 -0.854680 -0.854719 -0.854760 R1 1.091617 1.091626 1.091636 1.091645 1.091655 R2 1.540986 1.540849 1.540708 1.540564 1.540416 R3 1.091126 1.091122 1.091118 1.091115 1.091113 R4 1.092228 1.092259 1.092290 1.092320 1.092350 R5 1.091617 1.091626 1.091635 1.091645 1.091655 R6 1.091126 1.091122 1.091118 1.091115 1.091113 R7 1.092229 1.092259 1.092290 1.092320 1.092350 A1 111.718654 111.714375 111.709959 111.705412 111.700736 A2 107.891485 107.919715 107.947376 107.974449 108.000914 A3 106.357507 106.337230 106.317768 106.299133 106.281337 A4 112.048780 112.055290 112.061403 112.067118 112.072431 A5 111.404014 111.390274 111.376729 111.363390 111.350267 A6 107.122039 107.125738 107.129552 107.133480 107.137519 A7 111.718702 111.714418 111.709998 111.705447 111.700767 A8 112.048820 112.055330 112.061443 112.067154 112.072463 A9 111.404341 111.390604 111.377063 111.363727 111.350606 A10 107.891458 107.919705 107.947381 107.974468 108.000946 A11 106.357460 106.337164 106.317685 106.299035 106.281226 A12 107.121669 107.125370 107.129188 107.133122 107.137168 D1 12.499836 12.999836 13.499836 13.999836 14.499836 D2 133.705575 134.243646 134.780609 135.316439 135.851110 D3 -106.299536 -105.761797 -105.225155 -104.689633 -104.155254 D4 133.705548 134.243600 134.780547 135.316363 135.851024 D5 -105.088713 -104.512589 -103.938680 -103.367034 -102.797701 D6 14.906176 15.481967 16.055556 16.626894 17.195934 D7 -106.299345 -105.761630 -105.225011 -104.689510 -104.155149 D8 14.906395 15.482181 16.055763 16.627093 17.196126 D9 134.901283 135.476737 136.049998 136.621021 137.189761 31 32 33 34 35 Eigenvalues -- -0.854801 -0.854844 -0.854887 -0.854932 -0.854977 R1 1.091665 1.091676 1.091686 1.091697 1.091708 R2 1.540265 1.540110 1.539953 1.539793 1.539630 R3 1.091112 1.091112 1.091112 1.091113 1.091115 R4 1.092380 1.092410 1.092439 1.092468 1.092497 R5 1.091665 1.091675 1.091686 1.091697 1.091708 R6 1.091112 1.091111 1.091112 1.091113 1.091115 R7 1.092380 1.092410 1.092439 1.092468 1.092497 A1 111.695934 111.691011 111.685970 111.680815 111.675551 A2 108.026757 108.051959 108.076506 108.100383 108.123577 A3 106.264389 106.248298 106.233072 106.218717 106.205240 A4 112.077342 112.081849 112.085952 112.089650 112.092944 A5 111.337368 111.324703 111.312281 111.300109 111.288196 A6 107.141665 107.145917 107.150271 107.154723 107.159272 A7 111.695961 111.691034 111.685989 111.680831 111.675563 A8 112.077368 112.081868 112.085962 112.089651 112.092934 A9 111.337710 111.325047 111.312627 111.300456 111.288544 A10 108.026798 108.052009 108.076562 108.100444 108.123640 A11 106.264266 106.248167 106.232935 106.218578 106.205101 A12 107.141323 107.145584 107.149948 107.154412 107.158972 D1 14.999836 15.499836 15.999836 16.499836 16.999836 D2 136.384602 136.916893 137.447964 137.977799 138.506383 D3 -103.622037 -103.090002 -102.559165 -102.029542 -101.501147 D4 136.384509 136.916797 137.447869 137.977709 138.506300 D5 -102.230725 -101.666146 -101.104003 -100.544328 -99.987154 D6 17.762636 18.326959 18.888868 19.448330 20.005317 D7 -103.621947 -103.089924 -102.559095 -102.029477 -101.501083 D8 17.762819 18.327133 18.889033 19.448486 20.005464 D9 137.756179 138.320238 138.881904 139.441145 139.997934 36 37 38 39 40 Eigenvalues -- -0.855023 -0.855071 -0.855118 -0.855167 -0.855216 R1 1.091720 1.091731 1.091743 1.091755 1.091768 R2 1.539465 1.539297 1.539127 1.538955 1.538781 R3 1.091118 1.091121 1.091125 1.091130 1.091136 R4 1.092525 1.092553 1.092581 1.092608 1.092634 R5 1.091719 1.091731 1.091743 1.091755 1.091767 R6 1.091117 1.091121 1.091125 1.091130 1.091135 R7 1.092526 1.092553 1.092581 1.092608 1.092635 A1 111.670181 111.664710 111.659142 111.653482 111.647735 A2 108.146075 108.167865 108.188937 108.209280 108.228886 A3 106.192645 106.180937 106.170118 106.160191 106.151156 A4 112.095834 112.098321 112.100406 112.102091 112.103378 A5 111.276548 111.265173 111.254077 111.243266 111.232745 A6 107.163913 107.168643 107.173459 107.178357 107.183334 A7 111.670189 111.664714 111.659142 111.653479 111.647727 A8 112.095813 112.098288 112.100361 112.102034 112.103310 A9 111.276897 111.265522 111.254425 111.243612 111.233088 A10 108.146138 108.167927 108.188996 108.209335 108.228935 A11 106.192511 106.180810 106.170001 106.160086 106.151067 A12 107.163625 107.168367 107.173194 107.178103 107.183090 D1 17.499836 17.999836 18.499836 18.999836 19.499836 D2 139.033701 139.559742 140.084496 140.607953 141.130107 D3 -100.973992 -100.448088 -99.923444 -99.400069 -98.877969 D4 139.033628 139.559682 140.084451 140.607925 141.130097 D5 -99.432507 -98.880411 -98.330889 -97.783958 -97.239633 D6 20.559800 21.111758 21.661171 22.208020 22.752291 D7 -100.973925 -100.448015 -99.923362 -99.399974 -98.877860 D8 20.559940 21.111892 21.661298 22.208143 22.752411 D9 140.552247 141.104061 141.653358 142.200120 142.744334 41 42 43 44 45 Eigenvalues -- -0.855266 -0.855317 -0.855368 -0.855420 -0.855472 R1 1.091780 1.091793 1.091806 1.091819 1.091832 R2 1.538605 1.538428 1.538249 1.538069 1.537888 R3 1.091142 1.091149 1.091156 1.091164 1.091173 R4 1.092660 1.092686 1.092711 1.092736 1.092760 R5 1.091780 1.091793 1.091805 1.091819 1.091832 R6 1.091141 1.091148 1.091156 1.091164 1.091173 R7 1.092661 1.092686 1.092712 1.092736 1.092760 A1 111.641906 111.636000 111.630021 111.623976 111.617868 A2 108.247744 108.265849 108.283192 108.299767 108.315569 A3 106.143015 106.135766 106.129409 106.123942 106.119361 A4 112.104269 112.104767 112.104874 112.104594 112.103931 A5 111.222521 111.212596 111.202976 111.193664 111.184664 A6 107.188385 107.193508 107.198698 107.203953 107.209268 A7 111.641893 111.635982 111.629997 111.623945 111.617831 A8 112.104191 112.104680 112.104779 112.104493 112.103824 A9 111.222858 111.212927 111.203299 111.193978 111.184968 A10 108.247788 108.265886 108.283223 108.299792 108.315587 A11 106.142944 106.135715 106.129380 106.123935 106.119379 A12 107.188152 107.193284 107.198483 107.203746 107.209068 D1 19.999836 20.499836 20.999836 21.499836 21.999836 D2 141.650951 142.170480 142.688692 143.205584 143.721154 D3 -98.357150 -97.837615 -97.319367 -96.802409 -96.286741 D4 141.650959 142.170507 142.688737 143.205646 143.721233 D5 -96.697926 -96.158849 -95.622407 -95.088606 -94.557448 D6 23.293973 23.833056 24.369534 24.903401 25.434657 D7 -98.357025 -97.837472 -97.319206 -96.802230 -96.286543 D8 23.294090 23.833172 24.369650 24.903518 25.434775 D9 143.285990 143.825077 144.361590 144.895525 145.426880 46 47 48 49 50 Eigenvalues -- -0.855525 -0.855578 -0.855632 -0.855686 -0.855741 R1 1.091846 1.091859 1.091873 1.091887 1.091901 R2 1.537706 1.537523 1.537339 1.537155 1.536971 R3 1.091182 1.091192 1.091203 1.091214 1.091226 R4 1.092784 1.092806 1.092829 1.092851 1.092872 R5 1.091845 1.091859 1.091873 1.091887 1.091901 R6 1.091182 1.091192 1.091203 1.091214 1.091226 R7 1.092784 1.092807 1.092829 1.092851 1.092872 A1 111.611705 111.605491 111.599234 111.592934 111.586599 A2 108.330592 108.344832 108.358289 108.370952 108.382824 A3 106.115664 106.112846 106.110901 106.109830 106.109618 A4 112.102888 112.101469 112.099678 112.097520 112.095000 A5 111.175979 111.167610 111.159559 111.151833 111.144429 A6 107.214639 107.220064 107.225537 107.231055 107.236617 A7 111.611659 111.605435 111.599167 111.592854 111.586507 A8 112.102777 112.101356 112.099563 112.097403 112.094882 A9 111.176271 111.167890 111.159827 111.152089 111.144673 A10 108.330606 108.344842 108.358295 108.370956 108.382828 A11 106.115706 106.112913 106.110992 106.109945 106.109757 A12 107.214446 107.219877 107.225356 107.230879 107.236447 D1 22.499836 22.999836 23.499835 23.999835 24.499835 D2 144.235404 144.748334 145.259952 145.770246 146.279234 D3 -95.772362 -95.259271 -94.747464 -94.236947 -93.727703 D4 144.235499 144.748444 145.260075 145.770381 146.279380 D5 -94.028933 -93.503058 -92.979809 -92.459208 -91.941221 D6 25.963302 26.489337 27.012775 27.533599 28.051842 D7 -95.772147 -95.259040 -94.747217 -94.236685 -93.727429 D8 25.963421 26.489459 27.012899 27.533726 28.051970 D9 145.955655 146.481853 147.005483 147.526533 148.045033 51 52 53 54 55 Eigenvalues -- -0.855795 -0.855850 -0.855905 -0.855960 -0.856016 R1 1.091915 1.091930 1.091944 1.091958 1.091973 R2 1.536786 1.536601 1.536416 1.536231 1.536047 R3 1.091238 1.091251 1.091265 1.091279 1.091293 R4 1.092892 1.092912 1.092931 1.092950 1.092967 R5 1.091915 1.091929 1.091943 1.091958 1.091972 R6 1.091239 1.091252 1.091265 1.091279 1.091293 R7 1.092892 1.092912 1.092931 1.092950 1.092967 A1 111.580237 111.573851 111.567447 111.561031 111.554607 A2 108.393904 108.404189 108.413678 108.422373 108.430274 A3 106.110263 106.111756 106.114091 106.117258 106.121248 A4 112.092121 112.088891 112.085312 112.081391 112.077133 A5 111.137349 111.130595 111.124168 111.118069 111.112297 A6 107.242216 107.247849 107.253512 107.259202 107.264915 A7 111.580130 111.573728 111.567308 111.560874 111.554432 A8 112.092003 112.088770 112.085189 112.081264 112.077001 A9 111.137583 111.130819 111.124383 111.118277 111.112500 A10 108.393909 108.404196 108.413690 108.422391 108.430299 A11 106.110424 106.111939 106.114294 106.117480 106.121488 A12 107.242051 107.247689 107.253357 107.259053 107.264772 D1 24.999835 25.499835 25.999835 26.499835 26.999835 D2 146.786918 147.293303 147.798397 148.302208 148.804744 D3 -93.219734 -92.713034 -92.207596 -91.703412 -91.200474 D4 146.787074 147.293468 147.798571 148.302389 148.804932 D5 -91.425843 -90.913063 -90.402867 -89.895238 -89.390159 D6 28.567504 29.080599 29.591140 30.099143 30.604623 D7 -93.219448 -92.712738 -92.207290 -91.703098 -91.200154 D8 28.567635 29.080731 29.591273 30.099275 30.604755 D9 148.560982 149.074393 149.585280 150.093656 150.599538 56 57 58 59 60 Eigenvalues -- -0.856071 -0.856127 -0.856182 -0.856238 -0.856293 R1 1.091988 1.092002 1.092017 1.092032 1.092047 R2 1.535863 1.535679 1.535496 1.535314 1.535133 R3 1.091308 1.091323 1.091339 1.091355 1.091372 R4 1.092985 1.093001 1.093017 1.093032 1.093046 R5 1.091987 1.092001 1.092016 1.092031 1.092046 R6 1.091308 1.091324 1.091339 1.091356 1.091372 R7 1.092985 1.093001 1.093017 1.093032 1.093046 A1 111.548182 111.541760 111.535348 111.528950 111.522573 A2 108.437381 108.443696 108.449222 108.453961 108.457916 A3 106.126052 106.131660 106.138062 106.145246 106.153202 A4 112.072543 112.067626 112.062389 112.056837 112.050976 A5 111.106855 111.101741 111.096956 111.092499 111.088371 A6 107.270646 107.276393 107.282151 107.287916 107.293685 A7 111.547989 111.541549 111.535119 111.528704 111.522311 A8 112.072404 112.067479 112.062232 112.056667 112.050792 A9 111.107053 111.101936 111.097149 111.092691 111.088563 A10 108.437415 108.443740 108.449277 108.454027 108.457995 A11 106.126308 106.131931 106.138346 106.145542 106.153508 A12 107.270510 107.276265 107.282031 107.287806 107.293585 D1 27.499834 27.999834 28.499834 28.999834 29.499834 D2 149.306014 149.806030 150.304802 150.802343 151.298664 D3 -90.698774 -90.198303 -89.699050 -89.201005 -88.704157 D4 149.306209 149.806231 150.305010 150.802556 151.298883 D5 -88.887611 -88.387573 -87.890022 -87.394935 -86.902286 D6 31.107600 31.608094 32.106126 32.601717 33.094893 D7 -90.698448 -90.197972 -89.698716 -89.200668 -88.703818 D8 31.107731 31.608223 32.106252 32.601841 33.095013 D9 151.102943 151.603890 152.102400 152.598493 153.092192 61 62 63 64 65 Eigenvalues -- -0.856349 -0.856404 -0.856459 -0.856514 -0.856569 R1 1.092062 1.092077 1.092091 1.092106 1.092121 R2 1.534952 1.534773 1.534595 1.534418 1.534243 R3 1.091389 1.091407 1.091425 1.091443 1.091461 R4 1.093060 1.093072 1.093085 1.093096 1.093107 R5 1.092060 1.092075 1.092090 1.092105 1.092120 R6 1.091389 1.091407 1.091425 1.091443 1.091462 R7 1.093060 1.093073 1.093085 1.093096 1.093107 A1 111.516221 111.509901 111.503618 111.497377 111.491186 A2 108.461090 108.463488 108.465113 108.465971 108.466066 A3 106.161918 106.171382 106.181581 106.192502 106.204133 A4 112.044810 112.038347 112.031592 112.024551 112.017229 A5 111.084570 111.081095 111.077946 111.075121 111.072618 A6 107.299453 107.305218 107.310975 107.316721 107.322452 A7 111.515944 111.509610 111.503314 111.497063 111.490861 A8 112.044611 112.038131 112.031358 112.024298 112.016957 A9 111.084762 111.081288 111.078139 111.075314 111.072812 A10 108.461182 108.463592 108.465231 108.466101 108.466207 A11 106.162232 106.171704 106.181909 106.192836 106.204472 A12 107.299365 107.305142 107.310912 107.316671 107.322416 D1 29.999833 30.499833 30.999833 31.499833 31.999833 D2 151.793780 152.287704 152.780450 153.272034 153.762471 D3 -88.208493 -87.714002 -87.220671 -86.728487 -86.237435 D4 151.794004 152.287933 152.780684 153.272273 153.762716 D5 -86.412049 -85.924197 -85.438699 -84.955526 -84.474646 D6 33.585677 34.074097 34.560180 35.043954 35.525448 D7 -88.208153 -87.713661 -87.220330 -86.728145 -86.237093 D8 33.585793 34.074209 34.560287 35.044056 35.525545 D9 153.583520 154.072503 154.559166 155.043535 155.525639 66 67 68 69 70 Eigenvalues -- -0.856623 -0.856677 -0.856731 -0.856784 -0.856837 R1 1.092136 1.092151 1.092166 1.092180 1.092195 R2 1.534069 1.533897 1.533727 1.533558 1.533391 R3 1.091480 1.091500 1.091519 1.091539 1.091559 R4 1.093117 1.093126 1.093134 1.093142 1.093149 R5 1.092135 1.092149 1.092164 1.092179 1.092194 R6 1.091480 1.091500 1.091519 1.091539 1.091559 R7 1.093117 1.093126 1.093135 1.093142 1.093149 A1 111.485048 111.478971 111.472959 111.467019 111.461156 A2 108.465404 108.463991 108.461833 108.458937 108.455309 A3 106.216461 106.229470 106.243149 106.257481 106.272454 A4 112.009633 112.001769 111.993643 111.985261 111.976628 A5 111.070435 111.068571 111.067024 111.065790 111.064868 A6 107.328164 107.333854 107.339517 107.345151 107.350752 A7 111.484716 111.478631 111.472614 111.466669 111.460803 A8 112.009342 112.001459 111.993313 111.984913 111.976263 A9 111.070630 111.068766 111.067219 111.065986 111.065064 A10 108.465556 108.464152 108.462002 108.459111 108.455487 A11 106.216804 106.229818 106.243500 106.257836 106.272813 A12 107.328142 107.333846 107.339524 107.345173 107.350787 D1 32.499832 32.999832 33.499832 33.999832 34.499832 D2 154.251777 154.739969 155.227065 155.713082 156.198037 D3 -85.747502 -85.258673 -84.770932 -84.284265 -83.798656 D4 154.252028 154.740227 155.227330 155.713354 156.198319 D5 -83.996027 -83.519636 -83.045437 -82.573396 -82.103475 D6 36.004694 36.481722 36.956566 37.429257 37.899832 D7 -85.747160 -85.258330 -84.770588 -84.283918 -83.798306 D8 36.004785 36.481808 36.956645 37.429331 37.899900 D9 156.005506 156.483166 156.958648 157.431985 157.903207 71 72 73 74 75 Eigenvalues -- -0.856889 -0.856941 -0.856993 -0.857044 -0.857094 R1 1.092210 1.092224 1.092239 1.092253 1.092267 R2 1.533226 1.533063 1.532903 1.532744 1.532588 R3 1.091580 1.091601 1.091622 1.091643 1.091664 R4 1.093155 1.093161 1.093166 1.093170 1.093173 R5 1.092208 1.092223 1.092237 1.092252 1.092266 R6 1.091580 1.091600 1.091621 1.091643 1.091664 R7 1.093156 1.093161 1.093166 1.093170 1.093174 A1 111.455375 111.449683 111.444084 111.438583 111.433187 A2 108.450957 108.445888 108.440110 108.433631 108.426460 A3 106.288052 106.304260 106.321064 106.338449 106.356400 A4 111.967752 111.958639 111.949294 111.939724 111.929935 A5 111.064254 111.063947 111.063943 111.064240 111.064834 A6 107.356317 107.361841 107.367321 107.372753 107.378135 A7 111.455019 111.449325 111.443724 111.438222 111.432825 A8 111.967370 111.958241 111.948881 111.939297 111.929495 A9 111.064453 111.064147 111.064147 111.064448 111.065047 A10 108.451137 108.446069 108.440289 108.433806 108.426629 A11 106.288415 106.304628 106.321437 106.338827 106.356783 A12 107.356365 107.361901 107.367393 107.372836 107.378228 D1 34.999831 35.499831 35.999831 36.499831 36.999830 D2 156.681949 157.164838 157.646722 158.127621 158.607554 D3 -83.314088 -82.830545 -82.348010 -81.866466 -81.385895 D4 156.682243 157.165144 157.647042 158.127956 158.607906 D5 -81.635639 -81.169849 -80.706067 -80.244254 -79.784371 D6 38.368324 38.834768 39.299201 39.761660 40.222180 D7 -83.313733 -82.830184 -82.347642 -81.866090 -81.385510 D8 38.368385 38.834823 39.299249 39.761700 40.222213 D9 158.372348 158.839440 159.304517 159.767614 160.228764 76 77 78 79 80 Eigenvalues -- -0.857144 -0.857193 -0.857241 -0.857289 -0.857336 R1 1.092281 1.092295 1.092309 1.092323 1.092337 R2 1.532434 1.532282 1.532133 1.531987 1.531843 R3 1.091686 1.091708 1.091730 1.091752 1.091774 R4 1.093176 1.093178 1.093179 1.093180 1.093180 R5 1.092280 1.092294 1.092308 1.092322 1.092335 R6 1.091686 1.091707 1.091729 1.091752 1.091774 R7 1.093176 1.093178 1.093180 1.093180 1.093180 A1 111.427898 111.422723 111.417666 111.412731 111.407923 A2 108.418604 108.410073 108.400874 108.391018 108.380512 A3 106.374902 106.393939 106.413496 106.433559 106.454112 A4 111.919933 111.909724 111.899315 111.888712 111.877921 A5 111.065723 111.066904 111.068374 111.070131 111.072170 A6 107.383462 107.388732 107.393940 107.399083 107.404159 A7 111.427536 111.422361 111.417305 111.412372 111.407566 A8 111.919481 111.909261 111.898841 111.888229 111.877428 A9 111.065943 111.067131 111.068609 111.070374 111.072423 A10 108.418766 108.410226 108.401017 108.391150 108.380632 A11 106.375289 106.394331 106.413892 106.433958 106.454513 A12 107.383565 107.388843 107.394059 107.399210 107.404293 D1 37.499830 37.999830 38.499830 38.999829 39.499829 D2 159.086541 159.564602 160.041757 160.518028 160.993433 D3 -80.906281 -80.427605 -79.949849 -79.472996 -78.997028 D4 159.086911 159.564991 160.042166 160.518455 160.993880 D5 -79.326379 -78.870237 -78.415907 -77.963346 -77.512517 D6 40.680800 41.137556 41.592487 42.045630 42.497023 D7 -80.905886 -80.427199 -79.949433 -79.472570 -78.996591 D8 40.680825 41.137573 41.592495 42.045628 42.497012 D9 160.688003 161.145366 161.600888 162.054604 162.506552 81 82 83 84 85 Eigenvalues -- -0.857382 -0.857427 -0.857472 -0.857516 -0.857559 R1 1.092350 1.092363 1.092377 1.092390 1.092402 R2 1.531702 1.531563 1.531428 1.531295 1.531165 R3 1.091797 1.091819 1.091842 1.091865 1.091888 R4 1.093179 1.093178 1.093176 1.093173 1.093170 R5 1.092349 1.092362 1.092376 1.092389 1.092401 R6 1.091796 1.091819 1.091842 1.091865 1.091888 R7 1.093180 1.093178 1.093176 1.093173 1.093170 A1 111.403246 111.398704 111.394300 111.390039 111.385925 A2 108.369367 108.357592 108.345195 108.332186 108.318575 A3 106.475140 106.496627 106.518558 106.540918 106.563692 A4 111.866947 111.855797 111.844478 111.832995 111.821354 A5 111.074490 111.077086 111.079957 111.083099 111.086509 A6 107.409164 107.414095 107.418948 107.423722 107.428413 A7 111.402892 111.398354 111.393956 111.389702 111.385597 A8 111.866447 111.855291 111.843966 111.832478 111.820835 A9 111.074751 111.077357 111.080236 111.083385 111.086800 A10 108.369475 108.357687 108.345278 108.332257 108.318635 A11 106.475541 106.497026 106.518955 106.541310 106.564076 A12 107.409305 107.414242 107.419103 107.423883 107.428581 D1 39.999829 40.499828 40.999828 41.499828 41.999828 D2 161.467993 161.941729 162.414662 162.886812 163.358199 D3 -78.521925 -78.047669 -77.574242 -77.101626 -76.629801 D4 161.468458 161.942212 162.415159 162.887322 163.358720 D5 -77.063377 -76.615887 -76.170007 -75.725694 -75.282909 D6 42.946705 43.394714 43.841089 44.285868 44.729091 D7 -78.521480 -78.047217 -77.573786 -77.101167 -76.629342 D8 42.946684 43.394683 43.841048 44.285817 44.729029 D9 162.956767 163.405285 163.852144 164.297379 164.741030 86 87 88 89 90 Eigenvalues -- -0.857601 -0.857642 -0.857682 -0.857722 -0.857760 R1 1.092415 1.092427 1.092439 1.092451 1.092463 R2 1.531038 1.530914 1.530794 1.530676 1.530562 R3 1.091911 1.091934 1.091957 1.091981 1.092004 R4 1.093166 1.093161 1.093156 1.093150 1.093143 R5 1.092414 1.092426 1.092439 1.092451 1.092462 R6 1.091911 1.091934 1.091957 1.091980 1.092004 R7 1.093166 1.093161 1.093156 1.093150 1.093143 A1 111.381961 111.378151 111.374499 111.371007 111.367679 A2 108.304373 108.289588 108.274232 108.258314 108.241845 A3 106.586862 106.610415 106.634334 106.658603 106.683206 A4 111.809562 111.797626 111.785550 111.773343 111.761010 A5 111.090183 111.094118 111.098310 111.102756 111.107452 A6 107.433018 107.437535 107.441962 107.446296 107.450534 A7 111.381642 111.377842 111.374201 111.370721 111.367406 A8 111.809041 111.797104 111.785030 111.772826 111.760497 A9 111.090478 111.094414 111.098607 111.103050 111.107742 A10 108.304422 108.289628 108.274263 108.258338 108.241863 A11 106.587238 106.610779 106.634686 106.658941 106.683529 A12 107.433194 107.437718 107.442152 107.446492 107.450737 D1 42.499827 42.999827 43.499827 43.999827 44.499826 D2 163.828844 164.298768 164.767992 165.236537 165.704424 D3 -76.158748 -75.688449 -75.218884 -74.750034 -74.281880 D4 163.829372 164.299301 164.768527 165.237069 165.704951 D5 -74.841611 -74.401758 -73.963308 -73.526220 -73.090452 D6 45.170797 45.611025 46.049815 46.487208 46.923245 D7 -76.158292 -75.687999 -75.218442 -74.749603 -74.281462 D8 45.170724 45.610942 46.049723 46.487107 46.923135 D9 165.183132 165.623725 166.062846 166.500536 166.936832 91 92 93 94 95 Eigenvalues -- -0.857797 -0.857834 -0.857869 -0.857903 -0.857936 R1 1.092474 1.092486 1.092497 1.092507 1.092518 R2 1.530450 1.530342 1.530238 1.530136 1.530038 R3 1.092027 1.092051 1.092074 1.092097 1.092121 R4 1.093136 1.093128 1.093120 1.093111 1.093101 R5 1.092474 1.092485 1.092496 1.092507 1.092518 R6 1.092027 1.092050 1.092074 1.092097 1.092120 R7 1.093136 1.093128 1.093120 1.093111 1.093101 A1 111.364518 111.361526 111.358708 111.356065 111.353599 A2 108.224837 108.207299 108.189245 108.170684 108.151630 A3 106.708128 106.733351 106.758859 106.784637 106.810667 A4 111.748558 111.735993 111.723323 111.710553 111.697692 A5 111.112393 111.117575 111.122996 111.128649 111.134531 A6 107.454676 107.458718 107.462658 107.466494 107.470225 A7 111.364258 111.361279 111.358473 111.355842 111.353387 A8 111.748052 111.735496 111.722836 111.710078 111.697230 A9 111.112677 111.117853 111.123265 111.128909 111.134781 A10 108.224850 108.207309 108.189251 108.170689 108.151634 A11 106.708434 106.733640 106.759132 106.784894 106.810908 A12 107.454884 107.458930 107.462874 107.466712 107.470444 D1 44.999826 45.499826 45.999826 46.499825 46.999825 D2 166.171673 166.638306 167.104346 167.569812 168.034726 D3 -73.814400 -73.347577 -72.881388 -72.415815 -71.950835 D4 166.172192 166.638815 167.104842 167.570293 168.035191 D5 -72.655961 -72.222704 -71.790638 -71.359721 -70.929908 D6 47.357966 47.791413 48.223628 48.654653 49.084531 D7 -73.813998 -73.347191 -72.881021 -72.415466 -71.950506 D8 47.357849 47.791289 48.223499 48.654520 49.084395 D9 167.371775 167.805406 168.237765 168.668894 169.098834 96 97 98 99 100 Eigenvalues -- -0.857968 -0.857999 -0.858029 -0.858058 -0.858085 R1 1.092528 1.092538 1.092548 1.092557 1.092566 R2 1.529943 1.529852 1.529765 1.529680 1.529600 R3 1.092144 1.092167 1.092191 1.092214 1.092237 R4 1.093091 1.093080 1.093069 1.093057 1.093045 R5 1.092528 1.092538 1.092548 1.092557 1.092566 R6 1.092144 1.092167 1.092190 1.092213 1.092236 R7 1.093091 1.093080 1.093069 1.093057 1.093045 A1 111.351313 111.349208 111.347286 111.345549 111.343996 A2 108.132094 108.112088 108.091625 108.070717 108.049377 A3 106.836934 106.863421 106.890111 106.916990 106.944040 A4 111.684746 111.671722 111.658626 111.645467 111.632251 A5 111.140638 111.146966 111.153509 111.160264 111.167226 A6 107.473848 107.477362 107.480765 107.484054 107.487227 A7 111.351111 111.349015 111.347101 111.345370 111.343823 A8 111.684299 111.671291 111.658213 111.645071 111.631874 A9 111.140877 111.147194 111.153728 111.160473 111.167426 A10 108.132097 108.112092 108.091629 108.070722 108.049384 A11 106.837160 106.863633 106.890311 106.917178 106.944218 A12 107.474066 107.477577 107.480975 107.484258 107.487424 D1 47.499825 47.999825 48.499824 48.999824 49.499824 D2 168.499111 168.962989 169.426380 169.889307 170.351791 D3 -71.486429 -71.022575 -70.559253 -70.096441 -69.634117 D4 168.499559 168.963418 169.426790 169.889698 170.352164 D5 -70.501155 -70.073418 -69.646654 -69.220819 -68.795868 D6 49.513305 49.941018 50.367713 50.793433 51.218223 D7 -71.486119 -71.022284 -70.558979 -70.096183 -69.633875 D8 49.513168 49.940880 50.367576 50.793299 51.218092 D9 169.527627 169.955316 170.381943 170.807552 171.232184 101 102 103 104 105 Eigenvalues -- -0.858112 -0.858137 -0.858161 -0.858183 -0.858205 R1 1.092575 1.092584 1.092592 1.092600 1.092608 R2 1.529523 1.529449 1.529379 1.529313 1.529250 R3 1.092260 1.092283 1.092306 1.092328 1.092351 R4 1.093032 1.093019 1.093005 1.092991 1.092976 R5 1.092575 1.092584 1.092592 1.092600 1.092608 R6 1.092259 1.092282 1.092305 1.092328 1.092350 R7 1.093032 1.093019 1.093005 1.092991 1.092976 A1 111.342630 111.341451 111.340459 111.339654 111.339037 A2 108.027618 108.005452 107.982893 107.959953 107.936645 A3 106.971245 106.998591 107.026060 107.053638 107.081309 A4 111.618985 111.605676 111.592331 111.578958 111.565563 A5 111.174392 111.181757 111.189317 111.197068 111.205006 A6 107.490284 107.493222 107.496040 107.498735 107.501307 A7 111.342462 111.341287 111.340298 111.339497 111.338884 A8 111.618626 111.605337 111.592011 111.578657 111.565280 A9 111.174584 111.181941 111.189495 111.197239 111.205172 A10 108.027626 108.005461 107.982902 107.959963 107.936655 A11 106.971414 106.998751 107.026213 107.053784 107.081449 A12 107.490472 107.493400 107.496206 107.498890 107.501449 D1 49.999824 50.499823 50.999823 51.499823 51.999823 D2 170.813855 171.275521 171.736808 172.197741 172.658339 D3 -69.172261 -68.710851 -68.249865 -67.789282 -67.329081 D4 170.814210 171.275858 171.737128 172.198044 172.658626 D5 -68.371758 -67.948445 -67.525886 -67.104038 -66.682858 D6 51.642125 52.065183 52.487440 52.908939 53.329723 D7 -69.172033 -68.710635 -68.249661 -67.789088 -67.328896 D8 51.641999 52.065062 52.487325 52.908830 53.329620 D9 171.655883 172.078691 172.500652 172.921807 173.342201 106 107 108 109 110 Eigenvalues -- -0.858225 -0.858244 -0.858262 -0.858278 -0.858293 R1 1.092615 1.092622 1.092629 1.092635 1.092641 R2 1.529191 1.529136 1.529085 1.529037 1.528993 R3 1.092373 1.092396 1.092418 1.092440 1.092461 R4 1.092961 1.092945 1.092929 1.092913 1.092896 R5 1.092615 1.092622 1.092629 1.092635 1.092641 R6 1.092373 1.092395 1.092417 1.092439 1.092461 R7 1.092961 1.092945 1.092929 1.092913 1.092896 A1 111.338607 111.338364 111.338307 111.338436 111.338751 A2 107.912982 107.888977 107.864643 107.839993 107.815039 A3 107.109058 107.136870 107.164730 107.192623 107.220533 A4 111.552153 111.538736 111.525318 111.511906 111.498507 A5 111.213127 111.221427 111.229902 111.238547 111.247360 A6 107.503753 107.506072 107.508263 107.510325 107.512257 A7 111.338458 111.338220 111.338169 111.338305 111.338628 A8 111.551888 111.538488 111.525087 111.511692 111.498309 A9 111.213287 111.221582 111.230051 111.238691 111.247496 A10 107.912993 107.888987 107.864653 107.840002 107.815048 A11 107.109192 107.136997 107.164851 107.192736 107.220639 A12 107.503883 107.506191 107.508370 107.510420 107.512341 D1 52.499823 52.999822 53.499822 53.999822 54.499822 D2 173.118624 173.578617 174.038340 174.497813 174.957057 D3 -66.869239 -66.409737 -65.950552 -65.491664 -65.033050 D4 173.118895 173.578873 174.038580 174.498038 174.957267 D5 -66.262304 -65.842332 -65.422902 -65.003971 -64.585498 D6 53.749833 54.169313 54.588206 55.006552 55.424395 D7 -66.869064 -66.409570 -65.950393 -65.491512 -65.032906 D8 53.749737 54.169225 54.588125 55.006479 55.424329 D9 173.761874 174.180871 174.599233 175.017002 175.434222 111 112 113 114 115 Eigenvalues -- -0.858307 -0.858320 -0.858331 -0.858341 -0.858350 R1 1.092647 1.092652 1.092657 1.092662 1.092667 R2 1.528953 1.528916 1.528883 1.528855 1.528830 R3 1.092483 1.092504 1.092525 1.092546 1.092567 R4 1.092879 1.092861 1.092843 1.092824 1.092805 R5 1.092647 1.092652 1.092657 1.092662 1.092666 R6 1.092482 1.092504 1.092525 1.092546 1.092567 R7 1.092878 1.092861 1.092843 1.092824 1.092805 A1 111.339250 111.339933 111.340798 111.341845 111.343069 A2 107.789796 107.764275 107.738491 107.712455 107.686182 A3 107.248447 107.276348 107.304223 107.332056 107.359835 A4 111.485129 111.471778 111.458461 111.445186 111.431960 A5 111.256335 111.265468 111.274755 111.284192 111.293775 A6 107.514057 107.515724 107.517259 107.518660 107.519928 A7 111.339136 111.339830 111.340707 111.341767 111.343005 A8 111.484946 111.471610 111.458308 111.445047 111.431836 A9 111.256464 111.265589 111.274866 111.284293 111.293863 A10 107.789803 107.764282 107.738496 107.712460 107.686185 A11 107.248545 107.276439 107.304305 107.332129 107.359899 A12 107.514131 107.515789 107.517315 107.518707 107.519967 D1 54.999822 55.499821 55.999821 56.499821 56.999821 D2 175.416093 175.874943 176.333626 176.792165 177.250575 D3 -64.574689 -64.116560 -63.658641 -63.200911 -62.743347 D4 175.416287 175.875120 176.333786 176.792307 177.250699 D5 -64.167441 -63.749758 -63.332408 -62.915349 -62.498546 D6 55.841776 56.258738 56.675324 57.091575 57.507531 D7 -64.574554 -64.116434 -63.658524 -63.200803 -62.743249 D8 55.841718 56.258688 56.675281 57.091541 57.507505 D9 175.850935 176.267185 176.683014 177.098465 177.513583 116 117 118 119 120 Eigenvalues -- -0.858357 -0.858363 -0.858368 -0.858371 -0.858373 R1 1.092670 1.092674 1.092677 1.092680 1.092683 R2 1.528808 1.528791 1.528777 1.528768 1.528762 R3 1.092587 1.092607 1.092627 1.092647 1.092666 R4 1.092786 1.092767 1.092747 1.092727 1.092706 R5 1.092670 1.092674 1.092677 1.092680 1.092683 R6 1.092587 1.092607 1.092627 1.092647 1.092666 R7 1.092786 1.092767 1.092747 1.092727 1.092706 A1 111.344478 111.346062 111.347821 111.349753 111.351856 A2 107.659689 107.632984 107.606082 107.578999 107.551748 A3 107.387541 107.415161 107.442680 107.470083 107.497353 A4 111.418787 111.405679 111.392643 111.379685 111.366815 A5 111.303493 111.313352 111.323341 111.333456 111.343693 A6 107.521061 107.522056 107.522918 107.523645 107.524237 A7 111.344429 111.346029 111.347804 111.349752 111.351872 A8 111.418677 111.405585 111.392564 111.379621 111.366767 A9 111.303569 111.313414 111.323389 111.333488 111.343709 A10 107.659692 107.632986 107.606083 107.578999 107.551748 A11 107.387595 107.415206 107.442715 107.470109 107.497370 A12 107.521092 107.522080 107.522935 107.523654 107.524237 D1 57.499821 57.999820 58.499820 58.999820 59.499820 D2 177.708890 178.167119 178.625285 179.083412 179.541521 D3 -62.285927 -61.828630 -61.371432 -60.914310 -60.457240 D4 177.708994 178.167203 178.625349 179.083455 179.541542 D5 -62.081936 -61.665498 -61.249186 -60.832953 -60.416757 D6 57.923247 58.338752 58.754097 59.169324 59.584483 D7 -62.285840 -61.828554 -61.371367 -60.914256 -60.457197 D8 57.923230 58.338744 58.754098 59.169335 59.584504 D9 177.928413 178.342995 178.757381 179.171613 179.585743 121 122 123 124 125 Eigenvalues -- -0.858374 -0.858373 -0.858371 -0.858368 -0.858363 R1 1.092685 1.092687 1.092689 1.092690 1.092691 R2 1.528760 1.528762 1.528767 1.528777 1.528790 R3 1.092685 1.092704 1.092722 1.092740 1.092758 R4 1.092685 1.092664 1.092643 1.092621 1.092600 R5 1.092685 1.092687 1.092689 1.092690 1.092691 R6 1.092685 1.092704 1.092722 1.092740 1.092758 R7 1.092685 1.092664 1.092643 1.092621 1.092600 A1 111.354129 111.356569 111.359173 111.361940 111.364861 A2 107.524344 107.496802 107.469137 107.441364 107.413496 A3 107.524484 107.551448 107.578243 107.604847 107.631252 A4 111.354032 111.341355 111.328784 111.316326 111.303991 A5 111.354045 111.364509 111.375079 111.385749 111.396516 A6 107.524693 107.525013 107.525197 107.525246 107.525160 A7 111.354160 111.356617 111.359237 111.362020 111.364957 A8 111.354001 111.341340 111.328785 111.316345 111.304026 A9 111.354045 111.364493 111.375047 111.385701 111.396454 A10 107.524345 107.496803 107.469137 107.441365 107.413497 A11 107.524491 107.551447 107.578232 107.604827 107.631223 A12 107.524685 107.524996 107.525171 107.525211 107.525115 D1 59.999820 60.499820 60.999820 61.499820 61.999819 D2 179.999630 -179.542233 -179.084054 -178.625805 -178.167473 D3 -60.000206 -59.543175 -59.086132 -58.629050 -58.171911 D4 179.999629 -179.542256 -179.084099 -178.625872 -178.167562 D5 -60.000560 -59.584309 -59.167973 -58.751496 -58.334854 D6 59.999603 60.414750 60.829949 61.245258 61.660708 D7 -60.000175 -59.543155 -59.086124 -58.629053 -58.171924 D8 59.999635 60.414792 60.830003 61.245323 61.660784 D9 179.999799 -179.586149 -179.172075 -178.757923 -178.343655 126 127 128 129 130 Eigenvalues -- -0.858357 -0.858350 -0.858341 -0.858331 -0.858320 R1 1.092691 1.092691 1.092691 1.092690 1.092689 R2 1.528807 1.528829 1.528853 1.528882 1.528915 R3 1.092775 1.092792 1.092809 1.092825 1.092841 R4 1.092577 1.092555 1.092533 1.092510 1.092487 R5 1.092691 1.092691 1.092691 1.092691 1.092690 R6 1.092775 1.092792 1.092809 1.092825 1.092841 R7 1.092578 1.092555 1.092533 1.092510 1.092487 A1 111.367939 111.371168 111.374545 111.378066 111.381727 A2 107.385548 107.357536 107.329476 107.301382 107.273268 A3 107.657435 107.683388 107.709097 107.734546 107.759724 A4 111.291789 111.279724 111.267805 111.256039 111.244432 A5 111.407377 111.418323 111.429352 111.440457 111.451634 A6 107.524938 107.524580 107.524088 107.523461 107.522699 A7 111.368050 111.371295 111.374687 111.378224 111.381901 A8 111.291841 111.279792 111.267889 111.256137 111.244544 A9 111.407300 111.418233 111.429249 111.440343 111.451510 A10 107.385549 107.357537 107.329477 107.301383 107.273270 A11 107.657398 107.683342 107.709040 107.734480 107.759646 A12 107.524883 107.524515 107.524013 107.523376 107.522605 D1 62.499819 62.999819 63.499819 63.999819 64.499819 D2 -177.709030 -177.250458 -176.791735 -176.332839 -175.873752 D3 -57.714684 -57.257350 -56.799885 -56.342267 -55.884472 D4 -177.709141 -177.250590 -176.791888 -176.333013 -175.873945 D5 -57.917991 -57.500867 -57.083441 -56.665671 -56.247516 D6 62.076356 62.492241 62.908408 63.324901 63.741764 D7 -57.714708 -57.257384 -56.799930 -56.342322 -55.884537 D8 62.076443 62.492339 62.908517 63.325020 63.741892 D9 -177.929211 -177.514553 -177.099634 -176.684407 -176.268828 131 132 133 134 135 Eigenvalues -- -0.858307 -0.858293 -0.858278 -0.858262 -0.858244 R1 1.092688 1.092686 1.092684 1.092682 1.092679 R2 1.528951 1.528991 1.529035 1.529083 1.529134 R3 1.092856 1.092871 1.092886 1.092900 1.092913 R4 1.092464 1.092441 1.092418 1.092394 1.092371 R5 1.092688 1.092687 1.092685 1.092682 1.092679 R6 1.092856 1.092871 1.092886 1.092900 1.092914 R7 1.092464 1.092441 1.092418 1.092394 1.092371 A1 111.385524 111.389453 111.393510 111.397691 111.401991 A2 107.245152 107.217046 107.188967 107.160929 107.132947 A3 107.784616 107.809209 107.833490 107.857446 107.881065 A4 111.232993 111.221729 111.210647 111.199754 111.189057 A5 111.462879 111.474186 111.485550 111.496967 111.508431 A6 107.521803 107.520774 107.519612 107.518317 107.516892 A7 111.385714 111.389660 111.393735 111.397934 111.402252 A8 111.233117 111.221864 111.210792 111.199907 111.189218 A9 111.462745 111.474044 111.485401 111.496811 111.508270 A10 107.245153 107.217046 107.188966 107.160928 107.132945 A11 107.784527 107.809108 107.833376 107.857320 107.880925 A12 107.521700 107.520662 107.519492 107.518191 107.516759 D1 64.999819 65.499819 65.999819 66.499819 66.999819 D2 -175.414452 -174.954918 -174.495130 -174.035069 -173.574712 D3 -55.426478 -54.968262 -54.509801 -54.051072 -53.592053 D4 -175.414663 -174.955147 -174.495377 -174.035331 -173.574991 D5 -55.828934 -55.409884 -54.990326 -54.570219 -54.149522 D6 64.159040 64.576772 64.995004 65.413778 65.833138 D7 -55.426552 -54.968346 -54.509894 -54.051173 -53.592162 D8 64.159177 64.576918 64.995157 65.413939 65.833307 D9 -175.852849 -175.436426 -175.019513 -174.602064 -174.184033 136 137 138 139 140 Eigenvalues -- -0.858225 -0.858205 -0.858183 -0.858161 -0.858137 R1 1.092676 1.092672 1.092668 1.092664 1.092660 R2 1.529189 1.529248 1.529311 1.529377 1.529447 R3 1.092926 1.092939 1.092951 1.092963 1.092974 R4 1.092347 1.092323 1.092299 1.092275 1.092251 R5 1.092676 1.092673 1.092669 1.092665 1.092660 R6 1.092927 1.092939 1.092952 1.092963 1.092975 R7 1.092347 1.092323 1.092300 1.092276 1.092252 A1 111.406407 111.410932 111.415564 111.420298 111.425128 A2 107.105036 107.077212 107.049489 107.021883 106.994408 A3 107.904333 107.927238 107.949767 107.971908 107.993648 A4 111.178564 111.168282 111.158217 111.148377 111.138770 A5 111.519938 111.531482 111.543057 111.554660 111.566283 A6 107.515336 107.513651 107.511837 107.509898 107.507832 A7 111.406686 111.411231 111.415882 111.420634 111.425483 A8 111.178731 111.168454 111.158394 111.148558 111.138954 A9 111.519772 111.531311 111.542883 111.554481 111.566101 A10 107.105033 107.077207 107.049482 107.021874 106.994397 A11 107.904180 107.927072 107.949588 107.971717 107.993445 A12 107.515197 107.513506 107.511687 107.509741 107.507670 D1 67.499819 67.999818 68.499818 68.999818 69.499818 D2 -173.114042 -172.653037 -172.191676 -171.729942 -171.267812 D3 -53.132720 -52.673051 -52.213024 -51.752615 -51.291801 D4 -173.114335 -172.653343 -172.191996 -171.730274 -171.268155 D5 -53.728195 -53.306198 -52.883491 -52.460034 -52.035785 D6 66.253127 66.673787 67.095161 67.517293 67.940226 D7 -53.132837 -52.673176 -52.213154 -51.752750 -51.291940 D8 66.253302 66.673969 67.095351 67.517490 67.940430 D9 -173.765376 -173.346045 -172.925996 -172.505183 -172.083559 141 142 143 144 145 Eigenvalues -- -0.858111 -0.858085 -0.858058 -0.858029 -0.857999 R1 1.092655 1.092650 1.092644 1.092638 1.092632 R2 1.529520 1.529598 1.529678 1.529763 1.529851 R3 1.092985 1.092995 1.093005 1.093014 1.093023 R4 1.092227 1.092203 1.092179 1.092155 1.092131 R5 1.092655 1.092650 1.092645 1.092639 1.092632 R6 1.092985 1.092996 1.093005 1.093015 1.093023 R7 1.092227 1.092203 1.092179 1.092155 1.092131 A1 111.430050 111.435059 111.440150 111.445319 111.450560 A2 106.967081 106.939915 106.912928 106.886134 106.859549 A3 108.014975 108.035877 108.056340 108.076354 108.095906 A4 111.129402 111.120280 111.111411 111.102802 111.094461 A5 111.577922 111.589571 111.601225 111.612877 111.624522 A6 107.505643 107.503332 107.500899 107.498348 107.495679 A7 111.430423 111.435450 111.440558 111.445742 111.450997 A8 111.129589 111.120470 111.111605 111.103001 111.094664 A9 111.577737 111.589383 111.601034 111.612683 111.624325 A10 106.967067 106.939899 106.912908 106.886111 106.859522 A11 108.014762 108.035655 108.056112 108.076120 108.095669 A12 107.505474 107.503155 107.500715 107.498154 107.495475 D1 69.999818 70.499818 70.999818 71.499818 71.999818 D2 -170.805266 -170.342286 -169.878849 -169.414937 -168.950529 D3 -50.830559 -50.368866 -49.906699 -49.444034 -48.980849 D4 -170.805621 -170.342650 -169.879223 -169.415319 -168.950919 D5 -51.610705 -51.184754 -50.757891 -50.330075 -49.901265 D6 68.364002 68.788666 69.214260 69.640828 70.068414 D7 -50.830700 -50.369009 -49.906841 -49.444174 -48.980985 D8 68.364215 68.788887 69.214491 69.641070 70.068669 D9 -171.661078 -171.237693 -170.813358 -170.388027 -169.961652 146 147 148 149 150 Eigenvalues -- -0.857968 -0.857936 -0.857903 -0.857869 -0.857833 R1 1.092626 1.092619 1.092612 1.092604 1.092596 R2 1.529942 1.530037 1.530135 1.530237 1.530342 R3 1.093031 1.093039 1.093046 1.093052 1.093058 R4 1.092106 1.092082 1.092058 1.092034 1.092010 R5 1.092626 1.092619 1.092612 1.092604 1.092596 R6 1.093031 1.093039 1.093046 1.093052 1.093058 R7 1.092107 1.092083 1.092058 1.092034 1.092010 A1 111.455868 111.461239 111.466666 111.472145 111.477671 A2 106.833188 106.807069 106.781206 106.755616 106.730314 A3 108.114984 108.133576 108.151672 108.169259 108.186326 A4 111.086394 111.078607 111.071108 111.063903 111.056998 A5 111.636155 111.647768 111.659357 111.670915 111.682436 A6 107.492895 107.489997 107.486986 107.483864 107.480634 A7 111.456318 111.461700 111.467136 111.472623 111.478154 A8 111.086602 111.078822 111.071330 111.064133 111.057236 A9 111.635955 111.647566 111.659153 111.670709 111.682229 A10 106.833158 106.807035 106.781168 106.755574 106.730268 A11 108.114746 108.133339 108.151438 108.169029 108.186102 A12 107.492679 107.489767 107.486743 107.483606 107.480360 D1 72.499818 72.999818 73.499818 73.999818 74.499818 D2 -168.485603 -168.020141 -167.554121 -167.087523 -166.620328 D3 -48.517119 -48.052822 -47.587934 -47.122432 -46.656292 D4 -168.486000 -168.020544 -167.554530 -167.087936 -166.620744 D5 -49.471422 -49.040503 -48.608469 -48.175278 -47.740891 D6 70.497062 70.926815 71.357718 71.789813 72.223145 D7 -48.517249 -48.052945 -47.588047 -47.122535 -46.656384 D8 70.497329 70.927096 71.358013 71.790123 72.223470 D9 -169.534187 -169.105585 -168.675800 -168.244785 -167.812494 151 152 153 154 155 Eigenvalues -- -0.857797 -0.857760 -0.857721 -0.857682 -0.857642 R1 1.092588 1.092580 1.092571 1.092562 1.092552 R2 1.530450 1.530562 1.530677 1.530795 1.530916 R3 1.093063 1.093067 1.093071 1.093075 1.093077 R4 1.091986 1.091962 1.091939 1.091915 1.091891 R5 1.092588 1.092580 1.092571 1.092562 1.092553 R6 1.093063 1.093068 1.093072 1.093075 1.093078 R7 1.091986 1.091962 1.091939 1.091915 1.091891 A1 111.483238 111.488841 111.494475 111.500135 111.505816 A2 106.705318 106.680642 106.656303 106.632318 106.608701 A3 108.202862 108.218856 108.234299 108.249178 108.263485 A4 111.050399 111.044113 111.038144 111.032500 111.027185 A5 111.693914 111.705343 111.716718 111.728031 111.739277 A6 107.477296 107.473853 107.470305 107.466656 107.462906 A7 111.483725 111.489330 111.494965 111.500625 111.506304 A8 111.050647 111.044370 111.038411 111.032777 111.027472 A9 111.693706 111.705136 111.716511 111.727826 111.739074 A10 106.705266 106.680585 106.656241 106.632250 106.608627 A11 108.202646 108.218649 108.234101 108.248990 108.263307 A12 107.477006 107.473547 107.469984 107.466319 107.462555 D1 74.999819 75.499819 75.999819 76.499819 76.999819 D2 -166.152514 -165.684062 -165.214951 -164.745162 -164.274674 D3 -46.189492 -45.722009 -45.253820 -44.784904 -44.315237 D4 -166.152933 -165.684481 -165.215370 -164.745580 -164.275089 D5 -47.305265 -46.868362 -46.430140 -45.990560 -45.549582 D6 72.657757 73.093691 73.530991 73.969698 74.409855 D7 -46.189572 -45.722076 -45.253874 -44.784944 -44.315264 D8 72.658096 73.094044 73.531356 73.970075 74.410243 D9 -167.378882 -166.943904 -166.507513 -166.069667 -165.630320 156 157 158 159 160 Eigenvalues -- -0.857600 -0.857558 -0.857515 -0.857471 -0.857426 R1 1.092543 1.092533 1.092523 1.092512 1.092501 R2 1.531040 1.531168 1.531298 1.531432 1.531568 R3 1.093080 1.093081 1.093082 1.093082 1.093082 R4 1.091868 1.091845 1.091822 1.091799 1.091776 R5 1.092543 1.092533 1.092523 1.092512 1.092502 R6 1.093080 1.093082 1.093083 1.093083 1.093083 R7 1.091868 1.091845 1.091821 1.091798 1.091776 A1 111.511513 111.517221 111.522935 111.528651 111.534361 A2 106.585470 106.562639 106.540225 106.518243 106.496710 A3 108.277208 108.290339 108.302868 108.314784 108.326081 A4 111.022205 111.017564 111.013268 111.009321 111.005728 A5 111.750450 111.761543 111.772550 111.783464 111.794278 A6 107.459058 107.455113 107.451073 107.446941 107.442721 A7 111.511997 111.517701 111.523411 111.529121 111.534825 A8 111.022500 111.017868 111.013580 111.009640 111.006054 A9 111.750250 111.761346 111.772358 111.783277 111.794096 A10 106.585389 106.562552 106.540131 106.518141 106.496601 A11 108.277040 108.290181 108.302719 108.314645 108.325950 A12 107.458693 107.454736 107.450687 107.446546 107.442319 D1 77.499819 77.999819 78.499819 78.999819 79.499819 D2 -163.803469 -163.331526 -162.858827 -162.385352 -161.911081 D3 -43.844798 -43.373566 -42.901520 -42.428637 -41.954897 D4 -163.803880 -163.331931 -162.859225 -162.385741 -161.911461 D5 -45.107168 -44.663277 -44.217871 -43.770912 -43.322361 D6 74.851503 75.294683 75.739437 76.185803 76.633824 D7 -43.844813 -43.373568 -42.901510 -42.428616 -41.954865 D8 74.851899 75.295087 75.739844 76.186213 76.634235 D9 -165.189430 -164.746953 -164.302848 -163.857073 -163.409581 161 162 163 164 165 Eigenvalues -- -0.857381 -0.857335 -0.857287 -0.857240 -0.857191 R1 1.092490 1.092479 1.092468 1.092456 1.092444 R2 1.531707 1.531849 1.531994 1.532141 1.532291 R3 1.093081 1.093079 1.093076 1.093073 1.093070 R4 1.091753 1.091731 1.091709 1.091687 1.091665 R5 1.092491 1.092479 1.092468 1.092456 1.092444 R6 1.093082 1.093080 1.093078 1.093074 1.093071 R7 1.091753 1.091731 1.091708 1.091687 1.091665 A1 111.540066 111.545760 111.551438 111.557095 111.562728 A2 106.475638 106.455045 106.434944 106.415351 106.396281 A3 108.336747 108.346775 108.356155 108.364881 108.372943 A4 111.002493 110.999619 110.997112 110.994974 110.993208 A5 111.804988 111.815587 111.826067 111.836421 111.846644 A6 107.438411 107.434015 107.429536 107.424976 107.420338 A7 111.540523 111.546209 111.551879 111.557527 111.563151 A8 111.002824 110.999955 110.997451 110.995316 110.993553 A9 111.804811 111.815415 111.825901 111.836260 111.846488 A10 106.475521 106.454920 106.434812 106.415211 106.396133 A11 108.336625 108.346661 108.356049 108.364782 108.372853 A12 107.438004 107.433605 107.429124 107.424564 107.419927 D1 79.999819 80.499819 80.999819 81.499819 81.999820 D2 -161.435998 -160.960082 -160.483315 -160.005680 -159.527158 D3 -41.480282 -41.004770 -40.528343 -40.050981 -39.572665 D4 -161.436366 -160.960438 -160.483659 -160.006010 -159.527474 D5 -42.872183 -42.420339 -41.966793 -41.511510 -41.054452 D6 77.083533 77.534972 77.988178 78.443189 78.900041 D7 -41.480240 -41.004720 -40.528284 -40.050914 -39.572590 D8 77.083943 77.535379 77.988581 78.443587 78.900432 D9 -162.960341 -162.509310 -162.056447 -161.601715 -161.145074 166 167 168 169 170 Eigenvalues -- -0.857142 -0.857092 -0.857042 -0.856991 -0.856939 R1 1.092432 1.092419 1.092406 1.092394 1.092380 R2 1.532443 1.532598 1.532755 1.532915 1.533076 R3 1.093065 1.093060 1.093054 1.093048 1.093041 R4 1.091644 1.091622 1.091602 1.091581 1.091561 R5 1.092432 1.092419 1.092407 1.092394 1.092380 R6 1.093066 1.093061 1.093056 1.093049 1.093042 R7 1.091643 1.091622 1.091601 1.091581 1.091560 A1 111.568333 111.573905 111.579440 111.584935 111.590386 A2 106.377748 106.359766 106.342351 106.325515 106.309274 A3 108.380334 108.387048 108.393076 108.398412 108.403050 A4 110.991819 110.990809 110.990181 110.989937 110.990080 A5 111.856727 111.866665 111.876450 111.886075 111.895533 A6 107.415624 107.410839 107.405983 107.401060 107.396073 A7 111.568745 111.574306 111.579831 111.585314 111.590753 A8 110.992166 110.991158 110.990531 110.990288 110.990431 A9 111.856575 111.866517 111.876304 111.885931 111.895391 A10 106.377593 106.359605 106.342184 106.325343 106.309097 A11 108.380253 108.386976 108.393015 108.398362 108.403012 A12 107.415216 107.410433 107.405580 107.400661 107.395677 D1 82.499820 82.999820 83.499820 83.999820 84.499820 D2 -159.047732 -158.567384 -158.086097 -157.603854 -157.120639 D3 -39.093376 -38.613096 -38.131808 -37.649493 -37.166136 D4 -159.048034 -158.567672 -158.086371 -157.604114 -157.120886 D5 -40.595586 -40.134876 -39.672288 -39.207789 -38.741345 D6 79.358771 79.819412 80.282002 80.746572 81.213158 D7 -39.093293 -38.613006 -38.131711 -37.649389 -37.166024 D8 79.359155 79.819790 80.282372 80.746937 81.213517 D9 -160.686489 -160.225922 -159.763338 -159.298702 -158.831980 171 172 173 174 175 Eigenvalues -- -0.856887 -0.856835 -0.856782 -0.856728 -0.856675 R1 1.092367 1.092354 1.092340 1.092326 1.092312 R2 1.533240 1.533406 1.533574 1.533744 1.533915 R3 1.093033 1.093025 1.093016 1.093006 1.092995 R4 1.091541 1.091521 1.091501 1.091482 1.091464 R5 1.092367 1.092354 1.092340 1.092326 1.092312 R6 1.093034 1.093026 1.093017 1.093007 1.092997 R7 1.091540 1.091521 1.091501 1.091482 1.091464 A1 111.595790 111.601142 111.606440 111.611680 111.616859 A2 106.293641 106.278630 106.264254 106.250528 106.237464 A3 108.406984 108.410207 108.412715 108.414502 108.415564 A4 110.990612 110.991534 110.992848 110.994555 110.996655 A5 111.904817 111.913919 111.922833 111.931552 111.940068 A6 107.391025 107.385918 107.380755 107.375538 107.370272 A7 111.596144 111.601483 111.606768 111.611994 111.617159 A8 110.990963 110.991885 110.993198 110.994904 110.997003 A9 111.904675 111.913778 111.922692 111.931409 111.939924 A10 106.293460 106.278446 106.264069 106.250341 106.237278 A11 108.406959 108.410196 108.412718 108.414519 108.415596 A12 107.390632 107.385528 107.380368 107.375155 107.369891 D1 84.999820 85.499820 85.999821 86.499821 86.999821 D2 -156.636435 -156.151226 -155.664995 -155.177728 -154.689410 D3 -36.681720 -36.196228 -35.709644 -35.221955 -34.733144 D4 -156.636668 -156.151447 -155.665205 -155.177927 -154.689599 D5 -38.272924 -37.802493 -37.330021 -36.855477 -36.378830 D6 81.681792 82.152505 82.625330 83.100297 83.577436 D7 -36.681599 -36.196099 -35.709507 -35.221809 -34.732990 D8 81.682145 82.152855 82.625677 83.100642 83.577779 D9 -158.363139 -157.892147 -157.418972 -156.943585 -156.465955 176 177 178 179 180 Eigenvalues -- -0.856620 -0.856566 -0.856511 -0.856456 -0.856401 R1 1.092298 1.092283 1.092269 1.092254 1.092239 R2 1.534088 1.534263 1.534439 1.534617 1.534796 R3 1.092984 1.092973 1.092960 1.092947 1.092933 R4 1.091446 1.091428 1.091410 1.091393 1.091376 R5 1.092297 1.092283 1.092268 1.092254 1.092239 R6 1.092986 1.092974 1.092962 1.092949 1.092935 R7 1.091445 1.091428 1.091410 1.091393 1.091376 A1 111.621973 111.627020 111.631998 111.636902 111.641731 A2 106.225076 106.213376 106.202377 106.192092 106.182533 A3 108.415895 108.415493 108.414353 108.412472 108.409848 A4 110.999150 111.002040 111.005324 111.009002 111.013073 A5 111.948373 111.956462 111.964326 111.971958 111.979351 A6 107.364957 107.359598 107.354196 107.348755 107.343277 A7 111.622260 111.627294 111.632258 111.637150 111.641968 A8 110.999495 111.002380 111.005659 111.009330 111.013393 A9 111.948228 111.956315 111.964178 111.971809 111.979201 A10 106.224890 106.213193 106.202198 106.191917 106.182364 A11 108.415942 108.415554 108.414428 108.412560 108.409948 A12 107.364579 107.359223 107.353825 107.348388 107.342915 D1 87.499821 87.999821 88.499821 88.999821 89.499822 D2 -154.200025 -153.709558 -153.217997 -152.725326 -152.231533 D3 -34.243199 -33.752104 -33.259848 -32.766418 -32.271802 D4 -154.200204 -153.709730 -153.218160 -152.725483 -152.231684 D5 -35.900050 -35.419109 -34.935979 -34.450631 -33.963039 D6 84.056776 84.538345 85.022170 85.508278 85.996692 D7 -34.243036 -33.751933 -33.259670 -32.766232 -32.271610 D8 84.057118 84.538687 85.022512 85.508620 85.997035 D9 -155.986056 -155.503859 -155.019339 -154.532472 -154.043233 181 182 183 184 185 Eigenvalues -- -0.856346 -0.856290 -0.856235 -0.856179 -0.856124 R1 1.092224 1.092209 1.092194 1.092178 1.092163 R2 1.534976 1.535157 1.535340 1.535523 1.535706 R3 1.092919 1.092904 1.092889 1.092873 1.092856 R4 1.091360 1.091344 1.091329 1.091314 1.091300 R5 1.092224 1.092209 1.092194 1.092178 1.092163 R6 1.092921 1.092906 1.092890 1.092874 1.092857 R7 1.091360 1.091344 1.091329 1.091314 1.091300 A1 111.646483 111.651155 111.655745 111.660252 111.664674 A2 106.173712 106.165639 106.158327 106.151785 106.146023 A3 108.406476 108.402356 108.397486 108.391864 108.385490 A4 111.017537 111.022391 111.027634 111.033264 111.039278 A5 111.986499 111.993393 112.000026 112.006393 112.012485 A6 107.337765 107.332222 107.326651 107.321055 107.315437 A7 111.646709 111.651371 111.655952 111.660451 111.664865 A8 111.017847 111.022690 111.027920 111.033535 111.039533 A9 111.986347 111.993241 111.999874 112.006239 112.012330 A10 106.173549 106.165483 106.158179 106.151645 106.145892 A11 108.406587 108.402476 108.397614 108.391998 108.385629 A12 107.337409 107.331873 107.326311 107.320725 107.315118 D1 89.999822 90.499822 90.999822 91.499822 91.999822 D2 -151.736605 -151.240531 -150.743297 -150.244894 -149.745312 D3 -31.775989 -31.278969 -30.780732 -30.281271 -29.780575 D4 -151.736751 -151.240671 -150.743433 -150.245026 -149.745439 D5 -33.473178 -32.981024 -32.486552 -31.989743 -31.490574 D6 86.487438 86.980538 87.476012 87.973881 88.474163 D7 -31.775792 -31.278767 -30.780528 -30.281064 -29.780368 D8 86.487781 86.980880 87.476353 87.974219 88.474497 D9 -153.551602 -153.057558 -152.561082 -152.062157 -151.560766 186 187 188 189 190 Eigenvalues -- -0.856068 -0.856012 -0.855957 -0.855902 -0.855846 R1 1.092148 1.092132 1.092116 1.092101 1.092085 R2 1.535891 1.536076 1.536261 1.536446 1.536632 R3 1.092838 1.092820 1.092802 1.092783 1.092763 R4 1.091286 1.091273 1.091260 1.091247 1.091236 R5 1.092147 1.092132 1.092116 1.092101 1.092085 R6 1.092840 1.092822 1.092803 1.092784 1.092764 R7 1.091286 1.091273 1.091260 1.091247 1.091236 A1 111.669010 111.673258 111.677417 111.681487 111.685466 A2 106.141051 106.136878 106.133512 106.130961 106.129232 A3 108.378363 108.370484 108.361852 108.352471 108.342340 A4 111.045674 111.052447 111.059595 111.067114 111.075000 A5 112.018295 112.023817 112.029043 112.033967 112.038583 A6 107.309800 107.304147 107.298482 107.292809 107.287130 A7 111.669194 111.673435 111.677588 111.681651 111.685623 A8 111.045912 111.052668 111.059798 111.067298 111.075165 A9 112.018140 112.023661 112.028886 112.033808 112.038421 A10 106.140929 106.136766 106.133409 106.130867 106.129147 A11 108.378506 108.370629 108.361999 108.352619 108.342489 A12 107.309495 107.303858 107.298210 107.292554 107.286895 D1 92.499823 92.999823 93.499823 93.999823 94.499823 D2 -149.244541 -148.742572 -148.239398 -147.735011 -147.229406 D3 -29.278640 -28.775459 -28.271026 -27.765339 -27.258393 D4 -149.244664 -148.742691 -148.239512 -147.735121 -147.229510 D5 -30.989027 -30.485086 -29.978733 -29.469955 -28.958739 D6 88.976873 89.482027 89.989638 90.499718 91.012274 D7 -29.278434 -28.775255 -28.270826 -27.765143 -27.258202 D8 88.977202 89.482350 89.989953 90.500023 91.012569 D9 -151.056897 -150.550537 -150.041675 -149.530305 -149.016418 191 192 193 194 195 Eigenvalues -- -0.855792 -0.855737 -0.855683 -0.855628 -0.855575 R1 1.092069 1.092054 1.092038 1.092022 1.092006 R2 1.536817 1.537002 1.537187 1.537372 1.537556 R3 1.092743 1.092722 1.092701 1.092680 1.092657 R4 1.091224 1.091214 1.091204 1.091194 1.091185 R5 1.092069 1.092054 1.092038 1.092022 1.092006 R6 1.092744 1.092723 1.092702 1.092680 1.092658 R7 1.091224 1.091214 1.091204 1.091194 1.091185 A1 111.689355 111.693152 111.696857 111.700470 111.703991 A2 106.128332 106.128267 106.129041 106.130661 106.133130 A3 108.331464 108.319844 108.307484 108.294388 108.280562 A4 111.083247 111.091851 111.100807 111.110110 111.119752 A5 112.042883 112.046861 112.050510 112.053825 112.056799 A6 107.281449 107.275769 107.270095 107.264429 107.258775 A7 111.689505 111.693294 111.696990 111.700594 111.704104 A8 111.083394 111.091981 111.100920 111.110207 111.119835 A9 112.042719 112.046693 112.050339 112.053650 112.056619 A10 106.128255 106.128198 106.128979 106.130605 106.133079 A11 108.331613 108.319994 108.307635 108.294542 108.280719 A12 107.281235 107.275578 107.269926 107.264284 107.258654 D1 94.999823 95.499824 95.999824 96.499824 96.999824 D2 -146.722576 -146.214519 -145.705228 -145.194703 -144.682941 D3 -26.750186 -26.240718 -25.729988 -25.217998 -24.704748 D4 -146.722674 -146.214610 -145.705312 -145.194778 -144.683005 D5 -28.445074 -27.928952 -27.410364 -26.889305 -26.365770 D6 91.527316 92.044849 92.564876 93.087401 93.612423 D7 -26.750002 -26.240541 -25.729819 -25.217836 -24.704593 D8 91.527598 92.045117 92.565129 93.087637 93.612642 D9 -148.500012 -147.981083 -147.459631 -146.935657 -146.409166 196 197 198 199 200 Eigenvalues -- -0.855522 -0.855469 -0.855416 -0.855365 -0.855313 R1 1.091991 1.091975 1.091959 1.091944 1.091928 R2 1.537739 1.537921 1.538102 1.538282 1.538461 R3 1.092635 1.092612 1.092588 1.092564 1.092540 R4 1.091177 1.091169 1.091162 1.091156 1.091150 R5 1.091991 1.091975 1.091960 1.091944 1.091928 R6 1.092636 1.092612 1.092589 1.092565 1.092541 R7 1.091177 1.091169 1.091162 1.091155 1.091150 A1 111.707420 111.710756 111.714001 111.717153 111.720214 A2 106.136451 106.140629 106.145664 106.151560 106.158317 A3 108.266010 108.250738 108.234753 108.218061 108.200671 A4 111.129729 111.140034 111.150659 111.161599 111.172844 A5 112.059427 112.061701 112.063618 112.065170 112.066353 A6 107.253136 107.247517 107.241920 107.236349 107.230808 A7 111.707520 111.710844 111.714074 111.717212 111.720257 A8 111.129799 111.140091 111.150706 111.161636 111.172873 A9 112.059241 112.061511 112.063422 112.064969 112.066147 A10 106.136405 106.140586 106.145624 106.151522 106.158280 A11 108.266170 108.250903 108.234924 108.218240 108.200858 A12 107.253040 107.247445 107.241872 107.236324 107.230804 D1 97.499824 97.999824 98.499825 98.999825 99.499825 D2 -144.169940 -143.655699 -143.140220 -142.623504 -142.105552 D3 -24.190242 -23.674484 -23.157479 -22.639232 -22.119750 D4 -144.169993 -143.655741 -143.140249 -142.623518 -142.105552 D5 -25.839757 -25.311264 -24.780293 -24.246847 -23.710929 D6 94.139941 94.669951 95.202448 95.737425 96.274873 D7 -24.190095 -23.674344 -23.157344 -22.639103 -22.119626 D8 94.140141 94.670133 95.202611 95.737569 96.274998 D9 -145.880161 -145.348652 -144.814648 -144.278159 -143.739201 201 202 203 204 205 Eigenvalues -- -0.855263 -0.855213 -0.855164 -0.855115 -0.855067 R1 1.091913 1.091898 1.091882 1.091867 1.091852 R2 1.538638 1.538813 1.538987 1.539158 1.539328 R3 1.092515 1.092490 1.092465 1.092439 1.092413 R4 1.091145 1.091140 1.091136 1.091133 1.091131 R5 1.091913 1.091898 1.091883 1.091867 1.091853 R6 1.092516 1.092491 1.092465 1.092440 1.092414 R7 1.091144 1.091140 1.091136 1.091133 1.091130 A1 111.723183 111.726062 111.728849 111.731547 111.734156 A2 106.165936 106.174416 106.183755 106.193952 106.205004 A3 108.182591 108.163830 108.144397 108.124303 108.103559 A4 111.184389 111.196224 111.208343 111.220735 111.233392 A5 112.067162 112.067592 112.067638 112.067295 112.066561 A6 107.225299 107.219827 107.214395 107.209007 107.203666 A7 111.723211 111.726073 111.728845 111.731527 111.734120 A8 111.184410 111.196239 111.208351 111.220738 111.233390 A9 112.066951 112.067376 112.067418 112.067072 112.066334 A10 106.165899 106.174379 106.183718 106.193916 106.204969 A11 108.182787 108.164035 108.144613 108.124531 108.103800 A12 107.225317 107.219864 107.214449 107.209075 107.203746 D1 99.999825 100.499825 100.999825 101.499826 101.999826 D2 -141.586368 -141.065956 -140.544321 -140.021469 -139.497410 D3 -21.599042 -21.077117 -20.553985 -20.029657 -19.504147 D4 -141.586353 -141.065926 -140.544277 -140.021412 -139.497340 D5 -23.172546 -22.631707 -22.088423 -21.542707 -20.994576 D6 96.814779 97.357131 97.901913 98.449105 98.998687 D7 -21.598921 -21.076997 -20.553865 -20.029536 -19.504023 D8 96.814886 97.357222 97.901989 98.449169 98.998741 D9 -143.197788 -142.653940 -142.107676 -141.559019 -141.007996 206 207 208 209 210 Eigenvalues -- -0.855020 -0.854974 -0.854929 -0.854884 -0.854841 R1 1.091838 1.091823 1.091808 1.091794 1.091780 R2 1.539495 1.539660 1.539822 1.539981 1.540137 R3 1.092387 1.092361 1.092334 1.092307 1.092280 R4 1.091129 1.091128 1.091127 1.091128 1.091129 R5 1.091838 1.091823 1.091809 1.091794 1.091780 R6 1.092388 1.092361 1.092335 1.092308 1.092281 R7 1.091129 1.091127 1.091127 1.091127 1.091128 A1 111.736675 111.739107 111.741451 111.743708 111.745880 A2 106.216907 106.229655 106.243243 106.257664 106.272909 A3 108.082178 108.060172 108.037554 108.014340 107.990544 A4 111.246305 111.259465 111.272862 111.286485 111.300325 A5 112.065430 112.063899 112.061965 112.059626 112.056879 A6 107.198375 107.193140 107.187962 107.182847 107.177797 A7 111.736626 111.739044 111.741377 111.743624 111.745787 A8 111.246298 111.259454 111.272846 111.286465 111.300301 A9 112.065200 112.063667 112.061731 112.059390 112.056641 A10 106.216873 106.229624 106.243216 106.257642 106.272894 A11 108.082431 108.060437 108.037832 108.014630 107.990845 A12 107.198465 107.193235 107.188061 107.182945 107.177893 D1 102.499826 102.999826 103.499826 103.999827 104.499827 D2 -138.972151 -138.445703 -137.918079 -137.389291 -136.859355 D3 -18.977468 -18.449635 -17.920666 -17.390578 -16.859390 D4 -138.972071 -138.445615 -137.917985 -137.389194 -136.859259 D5 -20.444048 -19.891144 -19.335890 -18.778312 -18.218441 D6 99.550636 100.104924 100.661523 101.220402 101.781524 D7 -18.977340 -18.449502 -17.920527 -17.390432 -16.859237 D8 99.550683 100.104968 100.661568 101.220451 101.781581 D9 -140.454634 -139.898964 -139.341019 -138.780836 -138.218454 211 212 213 214 215 Eigenvalues -- -0.854799 -0.854757 -0.854717 -0.854677 -0.854639 R1 1.091766 1.091753 1.091739 1.091726 1.091713 R2 1.540291 1.540441 1.540587 1.540731 1.540870 R3 1.092253 1.092226 1.092199 1.092171 1.092144 R4 1.091130 1.091133 1.091136 1.091139 1.091144 R5 1.091766 1.091753 1.091739 1.091726 1.091713 R6 1.092254 1.092226 1.092199 1.092172 1.092144 R7 1.091130 1.091132 1.091135 1.091139 1.091144 A1 111.747966 111.749968 111.751886 111.753722 111.755476 A2 106.288969 106.305835 106.323496 106.341940 106.361153 A3 107.966182 107.941270 107.915827 107.889870 107.863417 A4 111.314371 111.328613 111.343038 111.357637 111.372398 A5 112.053721 112.050152 112.046170 112.041774 112.036964 A6 107.172817 107.167910 107.163081 107.158333 107.153669 A7 111.747867 111.749864 111.751780 111.753615 111.755370 A8 111.314342 111.328579 111.343000 111.357594 111.372350 A9 112.053482 112.049912 112.045929 112.041532 112.036722 A10 106.288963 106.305839 106.323512 106.341969 106.361198 A11 107.966494 107.941592 107.916157 107.890206 107.863758 A12 107.172907 107.167992 107.163151 107.158390 107.153712 D1 104.999827 105.499827 105.999827 106.499827 106.999827 D2 -136.328288 -135.796108 -135.262833 -134.728485 -134.193085 D3 -16.327124 -15.793800 -15.259442 -14.724074 -14.187721 D4 -136.328195 -135.796021 -135.262757 -134.728422 -134.193039 D5 -17.656310 -17.091956 -16.525417 -15.956734 -15.385951 D6 102.344854 102.910352 103.477974 104.047677 104.619413 D7 -16.326962 -15.793630 -15.259264 -14.723889 -14.187529 D8 102.344923 102.910435 103.478076 104.047799 104.619559 D9 -137.653913 -137.087257 -136.518534 -135.947790 -135.375077 216 217 218 219 220 Eigenvalues -- -0.854602 -0.854566 -0.854532 -0.854499 -0.854466 R1 1.091700 1.091688 1.091676 1.091664 1.091653 R2 1.541006 1.541137 1.541265 1.541388 1.541507 R3 1.092117 1.092089 1.092062 1.092034 1.092007 R4 1.091149 1.091155 1.091162 1.091169 1.091177 R5 1.091700 1.091688 1.091676 1.091664 1.091653 R6 1.092117 1.092089 1.092062 1.092034 1.092007 R7 1.091149 1.091155 1.091162 1.091169 1.091177 A1 111.757149 111.758741 111.760256 111.761690 111.763046 A2 106.381124 106.401837 106.423277 106.445431 106.468281 A3 107.836488 107.809102 107.781278 107.753038 107.724403 A4 111.387309 111.402359 111.417536 111.432829 111.448225 A5 112.031740 112.026101 112.020051 112.013587 112.006712 A6 107.149095 107.144612 107.140224 107.135936 107.131752 A7 111.757046 111.758643 111.760164 111.761606 111.762971 A8 111.387256 111.402301 111.417472 111.432760 111.448151 A9 112.031497 112.025859 112.019810 112.013348 112.006476 A10 106.381185 106.401916 106.423373 106.445545 106.468414 A11 107.836831 107.809445 107.781617 107.753372 107.724728 A12 107.149121 107.144621 107.140215 107.135910 107.131709 D1 107.499828 107.999828 108.499828 108.999828 109.499828 D2 -133.656657 -133.119225 -132.580816 -132.041454 -131.501166 D3 -13.650408 -13.112164 -12.573018 -12.032994 -11.492125 D4 -133.656630 -133.119220 -132.580835 -132.041497 -131.501235 D5 -14.813115 -14.238273 -13.661479 -13.082779 -12.502229 D6 105.193134 105.768788 106.346320 106.925681 107.506812 D7 -13.650211 -13.111963 -12.572815 -12.032792 -11.491925 D8 105.193304 105.768983 106.346540 106.925926 107.507081 D9 -134.800447 -134.223955 -133.645661 -133.065614 -132.483878 221 222 223 224 225 Eigenvalues -- -0.854436 -0.854406 -0.854378 -0.854351 -0.854326 R1 1.091641 1.091631 1.091620 1.091610 1.091600 R2 1.541621 1.541730 1.541835 1.541935 1.542030 R3 1.091980 1.091953 1.091926 1.091900 1.091873 R4 1.091186 1.091196 1.091206 1.091217 1.091228 R5 1.091641 1.091631 1.091620 1.091610 1.091601 R6 1.091980 1.091953 1.091926 1.091900 1.091873 R7 1.091186 1.091196 1.091206 1.091217 1.091228 A1 111.764324 111.765525 111.766649 111.767698 111.768671 A2 106.491813 106.516006 106.540845 106.566309 106.592379 A3 107.695394 107.666032 107.636340 107.606340 107.576056 A4 111.463713 111.479280 111.494915 111.510606 111.526340 A5 111.999427 111.991735 111.983639 111.975142 111.966248 A6 107.127674 107.123705 107.119849 107.116109 107.112488 A7 111.764259 111.765471 111.766607 111.767668 111.768653 A8 111.463634 111.479197 111.494827 111.510513 111.526242 A9 111.999195 111.991509 111.983420 111.974932 111.966047 A10 106.491963 106.516173 106.541027 106.566504 106.592586 A11 107.695707 107.666331 107.636621 107.606600 107.576293 A12 107.127615 107.123632 107.119765 107.116015 107.112388 D1 109.999828 110.499829 110.999829 111.499829 111.999829 D2 -130.959982 -130.417930 -129.875042 -129.331348 -128.786881 D3 -10.950440 -10.407972 -9.864753 -9.320815 -8.776193 D4 -130.960076 -130.418050 -129.875185 -129.331512 -128.787064 D5 -11.919886 -11.335808 -10.750055 -10.162689 -9.573774 D6 108.089655 108.674150 109.260234 109.847844 110.436914 D7 -10.950246 -10.407785 -9.864576 -9.320650 -8.776043 D8 108.089944 108.674456 109.260554 109.848173 110.437248 D9 -131.900514 -131.315586 -130.729157 -130.141294 -129.552065 226 227 228 229 230 Eigenvalues -- -0.854302 -0.854279 -0.854258 -0.854239 -0.854221 R1 1.091591 1.091582 1.091574 1.091566 1.091558 R2 1.542119 1.542204 1.542283 1.542357 1.542425 R3 1.091847 1.091822 1.091796 1.091771 1.091746 R4 1.091241 1.091254 1.091268 1.091282 1.091297 R5 1.091591 1.091582 1.091574 1.091566 1.091558 R6 1.091847 1.091822 1.091796 1.091771 1.091746 R7 1.091241 1.091254 1.091268 1.091282 1.091297 A1 111.769569 111.770391 111.771139 111.771811 111.772408 A2 106.619036 106.646257 106.674021 106.702305 106.731084 A3 107.545511 107.514729 107.483734 107.452553 107.421209 A4 111.542106 111.557891 111.573684 111.589471 111.605241 A5 111.956960 111.947283 111.937222 111.926782 111.915971 A6 107.108990 107.105617 107.102373 107.099262 107.096286 A7 111.769563 111.770398 111.771157 111.771841 111.772448 A8 111.542004 111.557784 111.573572 111.589355 111.605122 A9 111.956771 111.947108 111.937061 111.926638 111.915844 A10 106.619251 106.646478 106.674245 106.702528 106.731305 A11 107.545721 107.514911 107.483886 107.452673 107.421298 A12 107.108886 107.105513 107.102272 107.099166 107.096199 D1 112.499829 112.999829 113.499830 113.999830 114.499830 D2 -128.241674 -127.695762 -127.149181 -126.601967 -126.054159 D3 -8.230922 -7.685038 -7.138577 -6.591578 -6.044079 D4 -128.241873 -127.695974 -127.149402 -126.602193 -126.054387 D5 -8.983376 -8.391565 -7.798412 -7.203990 -6.608376 D6 111.027375 111.619159 112.212192 112.806399 113.401704 D7 -8.230788 -7.684922 -7.138481 -6.591503 -6.044026 D8 111.027709 111.619487 112.212509 112.806700 113.401985 D9 -128.961539 -128.369789 -127.776888 -127.182911 -126.587935 231 232 233 234 235 Eigenvalues -- -0.854204 -0.854189 -0.854176 -0.854164 -0.854153 R1 1.091551 1.091544 1.091537 1.091531 1.091526 R2 1.542487 1.542544 1.542595 1.542640 1.542680 R3 1.091721 1.091697 1.091674 1.091650 1.091628 R4 1.091313 1.091329 1.091346 1.091363 1.091382 R5 1.091551 1.091544 1.091538 1.091532 1.091526 R6 1.091722 1.091697 1.091674 1.091651 1.091628 R7 1.091313 1.091329 1.091346 1.091364 1.091382 A1 111.772929 111.773375 111.773744 111.774035 111.774249 A2 106.760334 106.790030 106.820144 106.850651 106.881522 A3 107.389730 107.358142 107.326472 107.294746 107.262993 A4 111.620983 111.636683 111.652330 111.667912 111.683418 A5 111.904793 111.893258 111.881371 111.869142 111.856580 A6 107.093448 107.090753 107.088202 107.085800 107.083549 A7 111.772979 111.773433 111.773810 111.774108 111.774326 A8 111.620859 111.636556 111.652200 111.667779 111.683281 A9 111.904685 111.893167 111.881300 111.869089 111.856545 A10 106.760551 106.790239 106.820345 106.850841 106.881701 A11 107.389787 107.358167 107.326466 107.294712 107.262932 A12 107.093372 107.090690 107.088154 107.085768 107.083535 D1 114.999830 115.499830 115.999830 116.499830 116.999831 D2 -125.505796 -124.956919 -124.407568 -123.857786 -123.307617 D3 -5.496121 -4.947742 -4.398986 -3.849892 -3.300505 D4 -125.506022 -124.957140 -124.407780 -123.857987 -123.307804 D5 -6.011649 -5.413889 -4.815178 -4.215604 -3.615251 D6 113.998027 114.595288 115.193404 115.792290 116.391861 D7 -5.496089 -4.947733 -4.398997 -3.849924 -3.300555 D8 113.998284 114.595518 115.193605 115.792460 116.391998 D9 -125.992040 -125.395305 -124.797813 -124.199647 -123.600890 236 237 238 239 240 Eigenvalues -- -0.854145 -0.854138 -0.854132 -0.854128 -0.854126 R1 1.091521 1.091516 1.091512 1.091509 1.091505 R2 1.542713 1.542740 1.542762 1.542777 1.542786 R3 1.091605 1.091584 1.091562 1.091542 1.091522 R4 1.091400 1.091420 1.091440 1.091460 1.091481 R5 1.091521 1.091517 1.091513 1.091509 1.091506 R6 1.091606 1.091584 1.091563 1.091542 1.091522 R7 1.091401 1.091420 1.091440 1.091460 1.091481 A1 111.774384 111.774439 111.774414 111.774306 111.774116 A2 106.912730 106.944244 106.976037 107.008079 107.040340 A3 107.231240 107.199514 107.167844 107.136258 107.104784 A4 111.698835 111.714152 111.729358 111.744441 111.759390 A5 111.843694 111.830493 111.816988 111.803191 111.789111 A6 107.081452 107.079512 107.077731 107.076113 107.074660 A7 111.774464 111.774521 111.774495 111.774385 111.774191 A8 111.698696 111.714010 111.729214 111.744294 111.759241 A9 111.843675 111.830490 111.816999 111.803214 111.789145 A10 106.912895 106.944396 106.976175 107.008202 107.040448 A11 107.231155 107.199409 107.167722 107.136124 107.104642 A12 107.081456 107.079534 107.077772 107.076173 107.074738 D1 117.499831 117.999831 118.499831 118.999831 119.499831 D2 -122.757104 -122.206292 -121.655228 -121.103956 -120.552525 D3 -2.750866 -2.201019 -1.651007 -1.100874 -0.550665 D4 -122.757274 -122.206445 -121.655360 -121.104067 -120.552612 D5 -3.014209 -2.412568 -1.810419 -1.207854 -0.604968 D6 116.992029 117.592706 118.193802 118.795228 119.396892 D7 -2.750932 -2.201099 -1.651099 -1.100976 -0.550772 D8 116.992133 117.592778 118.193842 118.795237 119.396871 D9 -123.001629 -122.401949 -121.801937 -121.201681 -120.601268 241 242 243 244 245 Eigenvalues -- -0.854125 -0.854126 -0.854128 -0.854132 -0.854138 R1 1.091503 1.091500 1.091499 1.091498 1.091497 R2 1.542790 1.542787 1.542778 1.542763 1.542742 R3 1.091502 1.091483 1.091465 1.091447 1.091430 R4 1.091502 1.091524 1.091547 1.091569 1.091593 R5 1.091503 1.091501 1.091499 1.091498 1.091497 R6 1.091502 1.091483 1.091465 1.091447 1.091430 R7 1.091503 1.091525 1.091547 1.091570 1.091593 A1 111.773841 111.773481 111.773032 111.772499 111.771873 A2 107.072790 107.105399 107.138134 107.170972 107.203876 A3 107.073450 107.042284 107.011315 106.980559 106.950064 A4 111.774193 111.788840 111.803322 111.817623 111.831737 A5 111.774761 111.760153 111.745298 111.730215 111.714907 A6 107.073375 107.072258 107.071313 107.070541 107.069946 A7 111.773909 111.773540 111.773081 111.772536 111.771895 A8 111.774043 111.788689 111.803171 111.817472 111.831587 A9 111.774804 111.760203 111.745354 111.730274 111.714969 A10 107.072882 107.105476 107.138195 107.171019 107.203907 A11 107.073304 107.042139 107.011177 106.980431 106.949950 A12 107.073469 107.072369 107.071439 107.070682 107.070099 D1 119.999832 120.499832 120.999832 121.499832 121.999832 D2 -120.000981 -119.449370 -118.897743 -118.346138 -117.794615 D3 -0.000423 0.549809 1.099984 1.650068 2.200005 D4 -120.001043 -119.449406 -118.897752 -118.346118 -117.794566 D5 -0.001855 0.601392 1.204673 1.807911 2.410987 D6 119.998703 120.600571 121.202400 121.804118 122.405607 D7 -0.000532 0.549700 1.099879 1.649971 2.199918 D8 119.998656 120.600498 121.202304 121.804001 122.405471 D9 -120.000787 -119.400323 -118.799969 -118.199793 -117.599909 246 247 248 249 250 Eigenvalues -- -0.854145 -0.854153 -0.854164 -0.854176 -0.854189 R1 1.091497 1.091497 1.091498 1.091499 1.091501 R2 1.542715 1.542682 1.542643 1.542598 1.542547 R3 1.091413 1.091398 1.091382 1.091368 1.091354 R4 1.091616 1.091640 1.091665 1.091689 1.091714 R5 1.091497 1.091497 1.091498 1.091499 1.091501 R6 1.091414 1.091398 1.091383 1.091368 1.091354 R7 1.091617 1.091641 1.091665 1.091690 1.091715 A1 111.771155 111.770346 111.769441 111.768442 111.767346 A2 107.236818 107.269767 107.302699 107.335575 107.368372 A3 106.919844 106.889924 106.860334 106.831098 106.802241 A4 111.845650 111.859361 111.872845 111.886105 111.899128 A5 111.699395 111.683691 111.667809 111.651765 111.635571 A6 107.069529 107.069287 107.069230 107.069352 107.069657 A7 111.771161 111.770333 111.769409 111.768390 111.767272 A8 111.845501 111.859214 111.872701 111.885965 111.898993 A9 111.699457 111.683752 111.667868 111.651820 111.635622 A10 107.236835 107.269770 107.302689 107.335552 107.368338 A11 106.919749 106.889852 106.860287 106.831080 106.802253 A12 107.069694 107.069462 107.069414 107.069541 107.069850 D1 122.499832 122.999832 123.499833 123.999833 124.499833 D2 -117.243216 -116.691983 -116.140967 -115.590215 -115.039769 D3 2.749758 3.299289 3.848551 4.397505 4.946110 D4 -117.243138 -116.691876 -116.140832 -115.590052 -115.039580 D5 3.013814 3.616309 4.218369 4.819901 5.420818 D6 123.006788 123.607580 124.207887 124.807620 125.406698 D7 2.749684 3.299230 3.848511 4.397484 4.946111 D8 123.006636 123.607415 124.207711 124.807436 125.406509 D9 -117.000390 -116.401314 -115.802770 -115.204844 -114.607612 251 252 253 254 255 Eigenvalues -- -0.854204 -0.854221 -0.854239 -0.854258 -0.854280 R1 1.091503 1.091506 1.091509 1.091513 1.091517 R2 1.542491 1.542429 1.542361 1.542287 1.542209 R3 1.091341 1.091329 1.091317 1.091306 1.091296 R4 1.091740 1.091765 1.091791 1.091817 1.091844 R5 1.091503 1.091506 1.091509 1.091513 1.091517 R6 1.091341 1.091329 1.091317 1.091306 1.091296 R7 1.091740 1.091766 1.091791 1.091818 1.091844 A1 111.766152 111.764857 111.763459 111.761959 111.760354 A2 107.401062 107.433609 107.465994 107.498185 107.530156 A3 106.773783 106.745757 106.718182 106.691079 106.664472 A4 111.911902 111.924431 111.936691 111.948680 111.960392 A5 111.619245 111.602796 111.586243 111.569601 111.552883 A6 107.070146 107.070816 107.071673 107.072714 107.073940 A7 111.766057 111.764740 111.763321 111.761800 111.760175 A8 111.911772 111.924306 111.936572 111.948568 111.960286 A9 111.619290 111.602836 111.586277 111.569627 111.552904 A10 107.401018 107.433558 107.465936 107.498123 107.530092 A11 106.773827 106.745834 106.718292 106.691222 106.664647 A12 107.070341 107.071010 107.071864 107.072900 107.074118 D1 124.999833 125.499833 125.999833 126.499833 126.999834 D2 -114.489674 -113.939977 -113.390721 -112.841946 -112.293696 D3 5.494330 6.042121 6.589447 7.136270 7.682553 D4 -114.489460 -113.939742 -113.390466 -112.841675 -112.293413 D5 6.021032 6.620448 7.218981 7.816545 8.413057 D6 126.005037 126.602546 127.199148 127.794761 128.389306 D7 5.494353 6.042166 6.589515 7.136362 7.682668 D8 126.004846 126.602356 127.198962 127.794582 128.389138 D9 -114.011150 -113.415546 -112.820871 -112.227202 -111.634613 256 257 258 259 260 Eigenvalues -- -0.854302 -0.854326 -0.854351 -0.854378 -0.854406 R1 1.091522 1.091527 1.091532 1.091538 1.091545 R2 1.542124 1.542035 1.541940 1.541840 1.541736 R3 1.091286 1.091278 1.091269 1.091262 1.091255 R4 1.091870 1.091897 1.091923 1.091950 1.091977 R5 1.091521 1.091527 1.091532 1.091538 1.091545 R6 1.091286 1.091277 1.091269 1.091262 1.091255 R7 1.091870 1.091897 1.091924 1.091950 1.091977 A1 111.758644 111.756827 111.754902 111.752868 111.750724 A2 107.561880 107.593331 107.624483 107.655312 107.685792 A3 106.638382 106.612831 106.587837 106.563422 106.539605 A4 111.971818 111.982952 111.993787 112.004316 112.014533 A5 111.536107 111.519286 111.502437 111.485574 111.468712 A6 107.075350 107.076943 107.078717 107.080673 107.082807 A7 111.758446 111.756612 111.754672 111.752624 111.750469 A8 111.971719 111.982860 111.993701 112.004237 112.014460 A9 111.536120 111.519293 111.502438 111.485569 111.468702 A10 107.561817 107.593270 107.624427 107.655263 107.685752 A11 106.638588 106.613065 106.588098 106.563707 106.539912 A12 107.075517 107.077096 107.078855 107.080793 107.082909 D1 127.499834 127.999834 128.499834 128.999834 129.499834 D2 -111.746012 -111.198935 -110.652503 -110.106758 -109.561736 D3 8.228261 8.773358 9.317808 9.861579 10.404636 D4 -111.745721 -111.198640 -110.652208 -110.106466 -109.561451 D5 9.008433 9.602592 10.195455 10.786942 11.376979 D6 128.982706 129.574884 130.165766 130.755279 131.343351 D7 8.228397 8.773515 9.317985 9.861774 10.404847 D8 128.982551 129.574746 130.165648 130.755182 131.343277 D9 -111.043175 -110.452961 -109.864040 -109.276481 -108.690351 261 262 263 264 265 Eigenvalues -- -0.854436 -0.854467 -0.854499 -0.854532 -0.854567 R1 1.091552 1.091560 1.091567 1.091576 1.091585 R2 1.541626 1.541512 1.541393 1.541270 1.541143 R3 1.091249 1.091244 1.091240 1.091236 1.091233 R4 1.092004 1.092031 1.092059 1.092086 1.092113 R5 1.091552 1.091559 1.091567 1.091576 1.091584 R6 1.091249 1.091244 1.091240 1.091236 1.091233 R7 1.092005 1.092032 1.092059 1.092086 1.092113 A1 111.748470 111.746104 111.743627 111.741037 111.738336 A2 107.715900 107.745612 107.774905 107.803757 107.832145 A3 106.516404 106.493837 106.471923 106.450678 106.430119 A4 112.024432 112.034007 112.043252 112.052161 112.060729 A5 111.451869 111.435058 111.418296 111.401598 111.384979 A6 107.085118 107.087604 107.090262 107.093091 107.096087 A7 111.748204 111.745831 111.743347 111.740754 111.738049 A8 112.024365 112.033945 112.043194 112.052107 112.060678 A9 111.451854 111.435040 111.418275 111.401575 111.384956 A10 107.715870 107.745594 107.774900 107.803764 107.832165 A11 106.516730 106.494179 106.472279 106.451045 106.430493 A12 107.085200 107.087665 107.090303 107.093110 107.096086 D1 129.999834 130.499834 130.999835 131.499835 131.999835 D2 -109.017476 -108.474014 -107.931388 -107.389632 -106.848782 D3 10.946946 11.488478 12.029198 12.569077 13.108085 D4 -109.017201 -108.473752 -107.931140 -107.389401 -106.848567 D5 11.965489 12.552399 13.137637 13.721132 14.302816 D6 131.929911 132.514891 133.098223 133.679842 134.259683 D7 10.947172 11.488716 12.029448 12.569337 13.108352 D8 131.929862 132.514868 133.098226 133.679870 134.259735 D9 -108.105716 -107.522640 -106.941188 -106.361420 -105.783397 266 267 268 269 270 Eigenvalues -- -0.854603 -0.854640 -0.854678 -0.854718 -0.854758 R1 1.091594 1.091603 1.091613 1.091624 1.091634 R2 1.541011 1.540875 1.540736 1.540592 1.540446 R3 1.091230 1.091229 1.091228 1.091227 1.091228 R4 1.092140 1.092167 1.092193 1.092220 1.092247 R5 1.091593 1.091603 1.091613 1.091623 1.091634 R6 1.091230 1.091229 1.091228 1.091227 1.091228 R7 1.092140 1.092167 1.092194 1.092221 1.092247 A1 111.735522 111.732595 111.729557 111.726407 111.723146 A2 107.860048 107.887444 107.914314 107.940638 107.966396 A3 106.410260 106.391118 106.372705 106.355036 106.338122 A4 112.068951 112.076820 112.084333 112.091484 112.098269 A5 111.368456 111.352044 111.335759 111.319615 111.303628 A6 107.099249 107.102572 107.106056 107.109696 107.113489 A7 111.735233 111.732307 111.729269 111.726120 111.722862 A8 112.068902 112.076773 112.084287 112.091439 112.098223 A9 111.368434 111.352024 111.335741 111.319601 111.303619 A10 107.860081 107.887489 107.914371 107.940705 107.966473 A11 106.410640 106.391501 106.373089 106.355418 106.338500 A12 107.099228 107.102533 107.106000 107.109624 107.113404 D1 132.499835 132.999835 133.499835 133.999835 134.499835 D2 -106.308871 -105.769932 -105.231996 -104.695093 -104.159254 D3 13.646192 14.183369 14.719590 15.254829 15.789060 D4 -106.308673 -105.769750 -105.231830 -104.694942 -104.159116 D5 14.882622 15.460484 16.036340 16.610129 17.181795 D6 134.837684 135.413785 135.987926 136.560052 137.130109 D7 13.646465 14.183648 14.719872 15.255113 15.789344 D8 134.837760 135.413881 135.988042 136.560184 137.130255 D9 -105.207178 -104.632818 -104.060372 -103.489893 -102.921431 271 272 273 274 275 Eigenvalues -- -0.854800 -0.854842 -0.854886 -0.854930 -0.854975 R1 1.091645 1.091657 1.091669 1.091681 1.091693 R2 1.540295 1.540142 1.539985 1.539826 1.539664 R3 1.091229 1.091230 1.091233 1.091236 1.091239 R4 1.092273 1.092299 1.092325 1.092351 1.092377 R5 1.091645 1.091656 1.091668 1.091680 1.091693 R6 1.091229 1.091231 1.091233 1.091236 1.091239 R7 1.092274 1.092300 1.092326 1.092352 1.092377 A1 111.719775 111.716295 111.712706 111.709010 111.705209 A2 107.991571 108.016146 108.040104 108.063429 108.086107 A3 106.321975 106.306605 106.292022 106.278234 106.265248 A4 112.104683 112.110722 112.116383 112.121663 112.126557 A5 111.287812 111.272183 111.256755 111.241542 111.226557 A6 107.117433 107.121524 107.125759 107.130134 107.134646 A7 111.719493 111.716015 111.712429 111.708736 111.704937 A8 112.104637 112.110676 112.116336 112.121615 112.126509 A9 111.287810 111.272189 111.256769 111.241565 111.226591 A10 107.991656 108.016236 108.040199 108.063527 108.086206 A11 106.322347 106.306970 106.292378 106.278579 106.265582 A12 107.117337 107.121419 107.125647 107.130017 107.134527 D1 134.999835 135.499835 135.999835 136.499835 136.999835 D2 -103.624505 -103.090873 -102.558382 -102.027055 -101.496913 D3 16.322260 16.854407 17.385479 17.915456 18.444321 D4 -103.624379 -103.090756 -102.558272 -102.026950 -101.496811 D5 17.751281 18.318536 18.883511 19.446160 20.006441 D6 137.698047 138.263816 138.827371 139.388671 139.947675 D7 16.322543 16.854687 17.385754 17.915727 18.444585 D8 137.698202 138.263978 138.827537 139.388836 139.947837 D9 -102.355032 -101.790742 -101.228602 -100.668653 -100.110929 276 277 278 279 280 Eigenvalues -- -0.855022 -0.855069 -0.855117 -0.855165 -0.855215 R1 1.091706 1.091719 1.091732 1.091746 1.091759 R2 1.539499 1.539331 1.539162 1.538990 1.538816 R3 1.091244 1.091248 1.091254 1.091260 1.091267 R4 1.092402 1.092427 1.092451 1.092476 1.092500 R5 1.091705 1.091718 1.091732 1.091745 1.091759 R6 1.091244 1.091249 1.091254 1.091260 1.091267 R7 1.092402 1.092427 1.092452 1.092476 1.092500 A1 111.701304 111.697296 111.693187 111.688980 111.684676 A2 108.108125 108.129471 108.150131 108.170097 108.189358 A3 106.253072 106.241710 106.231167 106.221446 106.212551 A4 112.131064 112.135180 112.138905 112.142236 112.145171 A5 111.211814 111.197326 111.183106 111.169166 111.155517 A6 107.139291 107.144064 107.148962 107.153981 107.159115 A7 111.701034 111.697028 111.692922 111.688717 111.684415 A8 112.131016 112.135133 112.138860 112.142193 112.145131 A9 111.211859 111.197382 111.183173 111.169243 111.155605 A10 108.108224 108.129566 108.150223 108.170182 108.189434 A11 106.253392 106.242017 106.231459 106.221724 106.212813 A12 107.139171 107.143946 107.148847 107.153870 107.159010 D1 137.499835 137.999835 138.499835 138.999835 139.499835 D2 -100.967975 -100.440260 -99.913783 -99.388559 -98.864601 D3 18.972057 19.498647 20.024079 20.548338 21.071414 D4 -100.967874 -100.440157 -99.913677 -99.388448 -98.864483 D5 20.564316 21.119747 21.672704 22.223157 22.771080 D6 140.504347 141.058654 141.610566 142.160055 142.707095 D7 18.972313 19.498895 20.024317 20.548566 21.071632 D8 140.504502 141.058799 141.610698 142.160172 142.707195 D9 -99.555466 -99.002293 -98.451440 -97.902931 -97.356789 281 282 283 284 285 Eigenvalues -- -0.855265 -0.855316 -0.855367 -0.855419 -0.855471 R1 1.091773 1.091788 1.091802 1.091817 1.091832 R2 1.538640 1.538463 1.538284 1.538104 1.537923 R3 1.091274 1.091282 1.091290 1.091299 1.091308 R4 1.092523 1.092546 1.092569 1.092591 1.092613 R5 1.091773 1.091787 1.091802 1.091817 1.091832 R6 1.091274 1.091282 1.091290 1.091299 1.091309 R7 1.092523 1.092547 1.092569 1.092592 1.092614 A1 111.680278 111.675788 111.671209 111.666543 111.661793 A2 108.207905 108.225730 108.242825 108.259184 108.274801 A3 106.204483 106.197243 106.190832 106.185251 106.180497 A4 112.147709 112.149851 112.151594 112.152938 112.153883 A5 111.142172 111.129140 111.116434 111.104062 111.092035 A6 107.164360 107.169712 107.175165 107.180715 107.186356 A7 111.680019 111.675532 111.670955 111.666291 111.661544 A8 112.147675 112.149822 112.151573 112.152926 112.153882 A9 111.142269 111.129247 111.116548 111.104183 111.092162 A10 108.207971 108.225784 108.242866 108.259210 108.274810 A11 106.204731 106.197477 106.191053 106.185459 106.180693 A12 107.164262 107.169621 107.175082 107.180640 107.186289 D1 139.999835 140.499835 140.999835 141.499835 141.999835 D2 -98.341921 -97.820527 -97.300430 -96.781637 -96.264154 D3 21.593296 22.113974 22.633440 23.151687 23.668709 D4 -98.341794 -97.820392 -97.300284 -96.781480 -96.263984 D5 23.316449 23.859245 24.399450 24.937048 25.472026 D6 143.251666 143.793747 144.333321 144.870372 145.404889 D7 21.593503 22.114171 22.633627 23.151865 23.668878 D8 143.251747 143.793808 144.333361 144.870392 145.404888 D9 -96.813036 -96.271690 -95.732768 -95.196283 -94.662249 286 287 288 289 290 Eigenvalues -- -0.855524 -0.855577 -0.855631 -0.855685 -0.855740 R1 1.091847 1.091862 1.091877 1.091893 1.091909 R2 1.537740 1.537557 1.537373 1.537188 1.537003 R3 1.091318 1.091329 1.091339 1.091351 1.091363 R4 1.092635 1.092656 1.092677 1.092697 1.092716 R5 1.091847 1.091862 1.091877 1.091893 1.091909 R6 1.091319 1.091329 1.091340 1.091352 1.091363 R7 1.092635 1.092656 1.092676 1.092697 1.092716 A1 111.656963 111.652055 111.647072 111.642019 111.636898 A2 108.289669 108.303785 108.317144 108.329742 108.341576 A3 106.176569 106.173466 106.171184 106.169721 106.169073 A4 112.154430 112.154578 112.154328 112.153681 112.152637 A5 111.080363 111.069053 111.058116 111.047558 111.037387 A6 107.192084 107.197893 107.203778 107.209735 107.215757 A7 111.656716 111.651810 111.646830 111.641779 111.636660 A8 112.154441 112.154603 112.154368 112.153737 112.152710 A9 111.080494 111.069189 111.058254 111.047698 111.037530 A10 108.289661 108.303759 108.317098 108.329676 108.341490 A11 106.176755 106.173643 106.171354 106.169885 106.169232 A12 107.192023 107.197839 107.203729 107.209690 107.215715 D1 142.499835 142.999835 143.499835 143.999835 144.499835 D2 -95.747986 -95.233137 -94.719611 -94.207409 -93.696532 D3 24.184500 24.699056 25.212373 25.724449 26.235283 D4 -95.747804 -95.232943 -94.719404 -94.207190 -93.696301 D5 26.004375 26.534085 27.061150 27.585566 28.107332 D6 145.936861 146.466278 146.993134 147.517425 148.039147 D7 24.184660 24.699209 25.212520 25.724591 26.235420 D8 145.936839 146.466237 146.993074 147.517347 148.039053 D9 -94.130675 -93.601570 -93.074942 -92.550795 -92.029132 291 292 293 294 295 Eigenvalues -- -0.855795 -0.855850 -0.855905 -0.855960 -0.856016 R1 1.091924 1.091940 1.091956 1.091972 1.091988 R2 1.536818 1.536632 1.536446 1.536261 1.536075 R3 1.091375 1.091388 1.091401 1.091414 1.091428 R4 1.092735 1.092754 1.092772 1.092789 1.092806 R5 1.091924 1.091940 1.091956 1.091972 1.091989 R6 1.091376 1.091389 1.091402 1.091415 1.091429 R7 1.092735 1.092754 1.092772 1.092789 1.092806 A1 111.631714 111.626470 111.621169 111.615816 111.610415 A2 108.352643 108.362941 108.372469 108.381226 108.389211 A3 106.169236 106.170204 106.171973 106.174536 106.177887 A4 112.151198 112.149365 112.147139 112.144522 112.141517 A5 111.027611 111.018237 111.009271 111.000719 110.992587 A6 107.221841 107.227979 107.234168 107.240403 107.246677 A7 111.631477 111.626233 111.620933 111.615581 111.610179 A8 112.151289 112.149475 112.147268 112.144671 112.141685 A9 111.027756 111.018384 111.009420 111.000871 110.992743 A10 108.352537 108.362816 108.372325 108.381063 108.389031 A11 106.169390 106.170355 106.172120 106.174680 106.178028 A12 107.221799 107.227938 107.234125 107.240356 107.246626 D1 144.999835 145.499835 145.999835 146.499835 146.999835 D2 -93.186981 -92.678754 -92.171848 -91.666261 -91.161988 D3 26.744873 27.253219 27.760324 28.266189 28.770816 D4 -93.186738 -92.678499 -92.171583 -91.665987 -91.161706 D5 28.626446 29.142912 29.656734 30.167917 30.676471 D6 148.558300 149.074885 149.588906 150.100367 150.609276 D7 26.745007 27.253351 27.760453 28.266316 28.770942 D8 148.558191 149.074762 149.588770 150.100220 150.609119 D9 -91.509956 -90.993265 -90.479058 -89.967330 -89.458077 296 297 298 299 300 Eigenvalues -- -0.856071 -0.856127 -0.856183 -0.856238 -0.856294 R1 1.092005 1.092021 1.092037 1.092053 1.092070 R2 1.535890 1.535706 1.535522 1.535339 1.535156 R3 1.091442 1.091457 1.091472 1.091488 1.091504 R4 1.092822 1.092838 1.092853 1.092868 1.092882 R5 1.092005 1.092021 1.092037 1.092053 1.092070 R6 1.091444 1.091459 1.091474 1.091489 1.091505 R7 1.092822 1.092838 1.092853 1.092868 1.092882 A1 111.604969 111.599483 111.593961 111.588408 111.582826 A2 108.396425 108.402869 108.408544 108.413453 108.417598 A3 106.182019 106.186924 106.192593 106.199019 106.206191 A4 112.138125 112.134350 112.130194 112.125660 112.120751 A5 110.984879 110.977601 110.970757 110.964351 110.958386 A6 107.252985 107.259322 107.265683 107.272062 107.278454 A7 111.604734 111.599248 111.593727 111.588173 111.582593 A8 112.138313 112.134556 112.130418 112.125901 112.121008 A9 110.985041 110.977769 110.970933 110.964535 110.958581 A10 108.396229 108.402657 108.408318 108.413213 108.417345 A11 106.182155 106.187056 106.192720 106.199139 106.206303 A12 107.252928 107.259259 107.265612 107.271982 107.278364 D1 147.499834 147.999834 148.499834 148.999834 149.499834 D2 -90.659025 -90.157363 -89.656997 -89.157918 -88.660116 D3 29.274210 29.776376 30.277319 30.777044 31.275561 D4 -90.658734 -90.157067 -89.656695 -89.157611 -88.659805 D5 31.182407 31.685736 32.186474 32.684637 33.180246 D6 151.115641 151.619475 152.120790 152.619600 153.115923 D7 29.274335 29.776499 30.277440 30.777164 31.275678 D8 151.115476 151.619301 152.120608 152.619412 153.115729 D9 -88.951289 -88.446960 -87.945076 -87.445626 -86.948594 301 302 303 304 305 Eigenvalues -- -0.856349 -0.856405 -0.856460 -0.856515 -0.856570 R1 1.092086 1.092102 1.092118 1.092135 1.092151 R2 1.534975 1.534795 1.534616 1.534438 1.534262 R3 1.091520 1.091536 1.091553 1.091570 1.091587 R4 1.092896 1.092908 1.092921 1.092932 1.092943 R5 1.092086 1.092102 1.092118 1.092135 1.092151 R6 1.091521 1.091538 1.091554 1.091571 1.091589 R7 1.092895 1.092908 1.092921 1.092932 1.092943 A1 111.577221 111.571597 111.565959 111.560310 111.554655 A2 108.420982 108.423609 108.425483 108.426610 108.426993 A3 106.214101 106.222737 106.232089 106.242145 106.252896 A4 112.115471 112.109825 112.103814 112.097445 112.090722 A5 110.952866 110.947793 110.943170 110.938999 110.935280 A6 107.284852 107.291253 107.297649 107.304036 107.310408 A7 111.576990 111.571369 111.565734 111.560089 111.554440 A8 112.115743 112.110110 112.104112 112.097754 112.091041 A9 110.953072 110.948012 110.943402 110.939244 110.935541 A10 108.420717 108.423333 108.425197 108.426312 108.426685 A11 106.214204 106.222830 106.232171 106.242216 106.252953 A12 107.284753 107.291144 107.297531 107.303909 107.310272 D1 149.999834 150.499834 150.999833 151.499833 151.999833 D2 -88.163581 -87.668302 -87.174266 -86.681462 -86.189874 D3 31.772876 32.268998 32.763937 33.257703 33.750307 D4 -88.163266 -87.667984 -87.173946 -86.681139 -86.189549 D5 33.673319 34.163881 34.651955 35.137566 35.620743 D6 153.609776 154.101181 154.590158 155.076731 155.560924 D7 31.772991 32.269111 32.764047 33.257810 33.750410 D8 153.609577 154.100976 154.589948 155.076515 155.560703 D9 -86.453967 -85.961724 -85.471849 -84.984320 -84.499116 306 307 308 309 310 Eigenvalues -- -0.856624 -0.856678 -0.856732 -0.856785 -0.856838 R1 1.092167 1.092183 1.092198 1.092214 1.092230 R2 1.534087 1.533914 1.533742 1.533572 1.533405 R3 1.091605 1.091623 1.091641 1.091659 1.091678 R4 1.092954 1.092964 1.092973 1.092981 1.092989 R5 1.092167 1.092183 1.092198 1.092214 1.092230 R6 1.091606 1.091624 1.091642 1.091661 1.091679 R7 1.092954 1.092964 1.092973 1.092981 1.092989 A1 111.548998 111.543346 111.537700 111.532068 111.526453 A2 108.426638 108.425552 108.423739 108.421208 108.417963 A3 106.264327 106.276427 106.289184 106.302584 106.316615 A4 112.083648 112.076229 112.068469 112.060374 112.051950 A5 110.932017 110.929208 110.926855 110.924958 110.923516 A6 107.316760 107.323087 107.329384 107.335645 107.341866 A7 111.548790 111.543144 111.537507 111.531882 111.526275 A8 112.083976 112.076564 112.068811 112.060722 112.052303 A9 110.932291 110.929497 110.927159 110.925276 110.923847 A10 108.426320 108.425223 108.423400 108.420858 108.417602 A11 106.264371 106.276457 106.289200 106.302586 106.316602 A12 107.316617 107.322937 107.329228 107.335484 107.341702 D1 152.499833 152.999833 153.499833 153.999832 154.499832 D2 -85.699490 -85.210294 -84.722271 -84.235404 -83.749677 D3 34.241760 34.732074 35.221262 35.709337 36.196313 D4 -85.699163 -85.209964 -84.721937 -84.235067 -83.749335 D5 36.101514 36.579909 37.055959 37.529697 38.001156 D6 156.042764 156.522277 156.999492 157.474438 157.947146 D7 34.241859 34.732170 35.221354 35.709426 36.196398 D8 156.042536 156.522043 156.999251 157.474189 157.946889 D9 -84.016214 -83.535589 -83.057217 -82.581070 -82.107121 311 312 313 314 315 Eigenvalues -- -0.856891 -0.856943 -0.856994 -0.857045 -0.857096 R1 1.092245 1.092261 1.092276 1.092291 1.092306 R2 1.533239 1.533075 1.532913 1.532754 1.532597 R3 1.091696 1.091715 1.091735 1.091754 1.091774 R4 1.092997 1.093004 1.093010 1.093015 1.093020 R5 1.092245 1.092261 1.092276 1.092291 1.092306 R6 1.091698 1.091717 1.091736 1.091755 1.091775 R7 1.092997 1.093004 1.093010 1.093015 1.093020 A1 111.520859 111.515292 111.509757 111.504257 111.498798 A2 108.414012 108.409362 108.404020 108.397994 108.391292 A3 106.331262 106.346513 106.362353 106.378768 106.395744 A4 112.043201 112.034133 112.024753 112.015065 112.005076 A5 110.922528 110.921994 110.921911 110.922278 110.923093 A6 107.348042 107.354169 107.360243 107.366259 107.372213 A7 111.520690 111.515130 111.509601 111.504107 111.498652 A8 112.043558 112.034494 112.025116 112.015431 112.005444 A9 110.922873 110.922351 110.922280 110.922659 110.923485 A10 108.413640 108.408980 108.403627 108.397592 108.390880 A11 106.331235 106.346473 106.362299 106.378702 106.395667 A12 107.347876 107.354002 107.360076 107.366094 107.372050 D1 154.999832 155.499832 155.999832 156.499831 156.999831 D2 -83.265073 -82.781574 -82.299161 -81.817817 -81.337523 D3 36.682205 37.167026 37.650793 38.133522 38.615227 D4 -83.264725 -82.781220 -82.298801 -81.817449 -81.337147 D5 38.470370 38.937375 39.402206 39.864902 40.325499 D6 158.417647 158.885975 159.352161 159.816241 160.278249 D7 36.682286 37.167104 37.650867 38.133591 38.615292 D8 158.417381 158.885698 159.351874 159.815942 160.277938 D9 -81.635341 -81.165701 -80.698171 -80.232718 -79.769312 316 317 318 319 320 Eigenvalues -- -0.857145 -0.857194 -0.857243 -0.857291 -0.857338 R1 1.092321 1.092335 1.092349 1.092364 1.092377 R2 1.532442 1.532290 1.532140 1.531993 1.531848 R3 1.091793 1.091813 1.091833 1.091853 1.091873 R4 1.093025 1.093028 1.093032 1.093034 1.093036 R5 1.092320 1.092335 1.092349 1.092363 1.092377 R6 1.091795 1.091814 1.091834 1.091854 1.091875 R7 1.093025 1.093029 1.093032 1.093034 1.093036 A1 111.493385 111.488021 111.482711 111.477459 111.472270 A2 108.383921 108.375889 108.367206 108.357878 108.347916 A3 106.413267 106.431323 106.449896 106.468973 106.488538 A4 111.994793 111.984222 111.973369 111.962241 111.950845 A5 110.924353 110.926055 110.928196 110.930773 110.933782 A6 107.378100 107.383919 107.389663 107.395330 107.400917 A7 111.493241 111.487879 111.482568 111.477315 111.472123 A8 111.995163 111.984592 111.973739 111.962610 111.951213 A9 110.924756 110.926468 110.928620 110.931207 110.934226 A10 108.383500 108.375462 108.366772 108.357440 108.347475 A11 106.413178 106.431223 106.449786 106.468852 106.488408 A12 107.377942 107.383765 107.389515 107.395188 107.400781 D1 157.499831 157.999831 158.499830 158.999830 159.499830 D2 -80.858258 -80.380005 -79.902742 -79.426449 -78.951106 D3 39.095927 39.575636 40.054373 40.532155 41.009000 D4 -80.857875 -80.379613 -79.902343 -79.426043 -78.950693 D5 40.784036 41.240551 41.695085 42.147678 42.598371 D6 160.738221 161.196192 161.652200 162.106283 162.558477 D7 39.095986 39.575690 40.054421 40.532195 41.009031 D8 160.737897 161.195855 161.651849 162.105916 162.558096 D9 -79.307918 -78.848504 -78.391036 -77.935480 -77.481799 321 322 323 324 325 Eigenvalues -- -0.857384 -0.857429 -0.857474 -0.857518 -0.857561 R1 1.092391 1.092405 1.092418 1.092431 1.092444 R2 1.531707 1.531568 1.531431 1.531298 1.531168 R3 1.091894 1.091914 1.091935 1.091955 1.091976 R4 1.093038 1.093039 1.093039 1.093039 1.093038 R5 1.092391 1.092404 1.092418 1.092431 1.092443 R6 1.091895 1.091915 1.091936 1.091956 1.091977 R7 1.093038 1.093039 1.093039 1.093039 1.093038 A1 111.467148 111.462097 111.457120 111.452223 111.447407 A2 108.337328 108.326122 108.314310 108.301899 108.288900 A3 106.508578 106.529077 106.550020 106.571393 106.593180 A4 111.939188 111.927277 111.915119 111.902722 111.890094 A5 110.937219 110.941081 110.945361 110.950057 110.955164 A6 107.406418 107.411831 107.417153 107.422379 107.427506 A7 111.466996 111.461940 111.456957 111.452052 111.447230 A8 111.939554 111.927640 111.915478 111.903077 111.890443 A9 110.937673 110.941544 110.945835 110.950539 110.955654 A10 108.336886 108.325682 108.313873 108.301468 108.288476 A11 106.508437 106.528926 106.549860 106.571223 106.593000 A12 107.406290 107.411711 107.417040 107.422273 107.427408 D1 159.999830 160.499830 160.999829 161.499829 161.999829 D2 -78.476692 -78.003185 -77.530566 -77.058811 -76.587899 D3 41.484924 41.959947 42.434086 42.907360 43.379788 D4 -78.476274 -78.002763 -77.530141 -77.058384 -76.587473 D5 43.047205 43.494222 43.939464 44.382976 44.824799 D6 163.008821 163.457354 163.904116 164.349146 164.792486 D7 41.484947 41.959960 42.434089 42.907352 43.379768 D8 163.008426 163.456945 163.903694 164.348712 164.792040 D9 -77.029959 -76.579923 -76.131655 -75.685117 -75.240273 326 327 328 329 330 Eigenvalues -- -0.857603 -0.857644 -0.857684 -0.857723 -0.857762 R1 1.092456 1.092468 1.092480 1.092492 1.092503 R2 1.531041 1.530916 1.530795 1.530677 1.530562 R3 1.091997 1.092017 1.092038 1.092059 1.092080 R4 1.093036 1.093034 1.093032 1.093029 1.093025 R5 1.092456 1.092468 1.092480 1.092492 1.092503 R6 1.091998 1.092018 1.092039 1.092060 1.092081 R7 1.093036 1.093034 1.093032 1.093029 1.093025 A1 111.442678 111.438039 111.433492 111.429043 111.424693 A2 108.275323 108.261179 108.246477 108.231228 108.215444 A3 106.615367 106.637939 106.660879 106.684174 106.707807 A4 111.877242 111.864173 111.850896 111.837420 111.823751 A5 110.960675 110.966586 110.972891 110.979585 110.986662 A6 107.432531 107.437450 107.442260 107.446958 107.451540 A7 111.442493 111.437847 111.433294 111.428838 111.424484 A8 111.877584 111.864508 111.851223 111.837738 111.824061 A9 110.961172 110.967090 110.973401 110.980098 110.987177 A10 108.274909 108.260775 108.246085 108.230849 108.215078 A11 106.615178 106.637740 106.660672 106.683959 106.707585 A12 107.432440 107.437366 107.442183 107.446887 107.451475 D1 162.499829 162.999828 163.499828 163.999828 164.499828 D2 -76.117808 -75.648516 -75.180000 -74.712238 -74.245206 D3 43.851388 44.322180 44.792183 45.261417 45.729902 D4 -76.117384 -75.648096 -75.179585 -74.711829 -74.244805 D5 45.264979 45.703560 46.140587 46.576105 47.010161 D6 165.234175 165.674256 166.112770 166.549760 166.985269 D7 43.851357 44.322137 44.792128 45.261351 45.729825 D8 165.233720 165.673792 166.112300 166.549285 166.984792 D9 -74.797084 -74.355512 -73.915517 -73.477060 -73.040100 331 332 333 334 335 Eigenvalues -- -0.857799 -0.857835 -0.857870 -0.857905 -0.857938 R1 1.092514 1.092525 1.092535 1.092546 1.092555 R2 1.530451 1.530343 1.530238 1.530136 1.530038 R3 1.092101 1.092122 1.092143 1.092163 1.092184 R4 1.093021 1.093016 1.093011 1.093005 1.092999 R5 1.092514 1.092525 1.092535 1.092546 1.092556 R6 1.092102 1.092122 1.092143 1.092164 1.092185 R7 1.093021 1.093016 1.093011 1.093005 1.092999 A1 111.420447 111.416307 111.412278 111.408361 111.404560 A2 108.199134 108.182311 108.164986 108.147170 108.128874 A3 106.731763 106.756027 106.780583 106.805416 106.830509 A4 111.809899 111.795873 111.781680 111.767329 111.752829 A5 110.994114 111.001937 111.010122 111.018664 111.027554 A6 107.456004 107.460346 107.464564 107.468655 107.472616 A7 111.420233 111.416090 111.412058 111.408140 111.404339 A8 111.810200 111.796165 111.781963 111.767604 111.753096 A9 110.994630 111.002451 111.010633 111.019169 111.028052 A10 108.198783 108.181974 108.164663 108.146861 108.128579 A11 106.731535 106.755795 106.780348 106.805178 106.830272 A12 107.455943 107.460290 107.464512 107.468607 107.472571 D1 164.999827 165.499827 165.999827 166.499827 166.999827 D2 -73.778882 -73.313242 -72.848262 -72.383920 -71.920191 D3 46.197659 46.664707 47.131067 47.596762 48.061812 D4 -73.778490 -73.312860 -72.847891 -72.383560 -71.919842 D5 47.442801 47.874071 48.304020 48.732693 49.160140 D6 167.419341 167.852019 168.283349 168.713375 169.142143 D7 46.197572 46.664611 47.130964 47.596652 48.061697 D8 167.418863 167.851542 168.282875 168.712905 169.141679 D9 -72.604597 -72.170510 -71.737796 -71.306413 -70.876318 336 337 338 339 340 Eigenvalues -- -0.857970 -0.858001 -0.858030 -0.858059 -0.858086 R1 1.092565 1.092574 1.092583 1.092591 1.092600 R2 1.529943 1.529852 1.529764 1.529680 1.529599 R3 1.092205 1.092226 1.092246 1.092267 1.092287 R4 1.092992 1.092985 1.092977 1.092969 1.092960 R5 1.092565 1.092574 1.092583 1.092592 1.092600 R6 1.092205 1.092226 1.092247 1.092267 1.092288 R7 1.092992 1.092985 1.092977 1.092969 1.092961 A1 111.400878 111.397318 111.393883 111.390575 111.387397 A2 108.110111 108.090892 108.071229 108.051134 108.030619 A3 106.855847 106.881415 106.907196 106.933176 106.959338 A4 111.738190 111.723420 111.708528 111.693523 111.678416 A5 111.036786 111.046351 111.056243 111.066452 111.076972 A6 107.476445 107.480139 107.483698 107.487118 107.490398 A7 111.400657 111.397098 111.393664 111.390358 111.387182 A8 111.738449 111.723672 111.708774 111.693763 111.678650 A9 111.037274 111.046828 111.056707 111.066901 111.077405 A10 108.109828 108.090621 108.070970 108.050885 108.030380 A11 106.855612 106.881183 106.906970 106.932956 106.959127 A12 107.476404 107.480101 107.483662 107.487085 107.490367 D1 167.499826 167.999826 168.499826 168.999826 169.499825 D2 -71.457052 -70.994478 -70.532446 -70.070932 -69.609911 D3 48.526239 48.990065 49.453312 49.916002 50.378157 D4 -71.456714 -70.994152 -70.532131 -70.070627 -69.609617 D5 49.586407 50.011544 50.435597 50.858615 51.280647 D6 169.569698 169.996087 170.421355 170.845549 171.268715 D7 48.526120 48.989944 49.453189 49.915880 50.378037 D8 169.569242 169.995639 170.420918 170.845122 171.268300 D9 -70.447467 -70.019818 -69.593325 -69.167944 -68.743632 341 342 343 344 345 Eigenvalues -- -0.858113 -0.858138 -0.858161 -0.858184 -0.858205 R1 1.092607 1.092615 1.092622 1.092629 1.092635 R2 1.529522 1.529448 1.529379 1.529312 1.529250 R3 1.092308 1.092328 1.092348 1.092369 1.092389 R4 1.092951 1.092941 1.092931 1.092921 1.092910 R5 1.092608 1.092615 1.092622 1.092629 1.092635 R6 1.092308 1.092329 1.092349 1.092369 1.092389 R7 1.092951 1.092942 1.092932 1.092921 1.092911 A1 111.384352 111.381441 111.378668 111.376034 111.373541 A2 108.009695 107.988376 107.966671 107.944595 107.922158 A3 106.985667 107.012149 107.038767 107.065507 107.092353 A4 111.663214 111.647927 111.632566 111.617138 111.601654 A5 111.087793 111.098907 111.110306 111.121982 111.133925 A6 107.493536 107.496530 107.499380 107.502083 107.504639 A7 111.384139 111.381232 111.378462 111.375832 111.373344 A8 111.663442 111.648150 111.632783 111.617349 111.601859 A9 111.088208 111.099304 111.110684 111.122340 111.134263 A10 108.009465 107.988154 107.966459 107.944391 107.921963 A11 106.985466 107.011958 107.038588 107.065340 107.092199 A12 107.493508 107.496505 107.499357 107.502062 107.504620 D1 169.999825 170.499825 170.999825 171.499825 171.999824 D2 -69.149360 -68.689254 -68.229570 -67.770284 -67.311372 D3 50.839800 51.300954 51.761640 52.221882 52.681701 D4 -69.149076 -68.688980 -68.229306 -67.770030 -67.311128 D5 51.701739 52.121941 52.541299 52.959862 53.377676 D6 171.690899 172.112149 172.532509 172.952027 173.370748 D7 50.839682 51.300840 51.761530 52.221777 52.681601 D8 171.690498 172.111760 172.532135 172.951668 173.370404 D9 -68.320342 -67.898032 -67.476655 -67.056167 -66.636523 346 347 348 349 350 Eigenvalues -- -0.858226 -0.858245 -0.858262 -0.858279 -0.858294 R1 1.092641 1.092647 1.092652 1.092657 1.092661 R2 1.529191 1.529136 1.529084 1.529037 1.528993 R3 1.092409 1.092428 1.092448 1.092467 1.092487 R4 1.092899 1.092887 1.092875 1.092862 1.092850 R5 1.092641 1.092647 1.092652 1.092657 1.092662 R6 1.092409 1.092429 1.092448 1.092468 1.092487 R7 1.092899 1.092888 1.092875 1.092863 1.092850 A1 111.371191 111.368987 111.366928 111.365018 111.363258 A2 107.899374 107.876253 107.852809 107.829055 107.805001 A3 107.119292 107.146307 107.173387 107.200514 107.227673 A4 111.586122 111.570554 111.554951 111.539335 111.523711 A5 111.146127 111.158579 111.171276 111.184202 111.197352 A6 107.507046 107.509303 107.511410 107.513363 107.515162 A7 111.371000 111.368801 111.366749 111.364847 111.363095 A8 111.586320 111.570744 111.555132 111.539506 111.523871 A9 111.146445 111.158877 111.171554 111.184460 111.197590 A10 107.899187 107.876076 107.852642 107.828897 107.804854 A11 107.119150 107.146178 107.173271 107.200409 107.227580 A12 107.507029 107.509288 107.511396 107.513351 107.515152 D1 172.499824 172.999824 173.499824 173.999824 174.499823 D2 -66.852811 -66.394576 -65.936649 -65.478997 -65.021600 D3 53.141120 53.600161 54.058842 54.517195 54.975238 D4 -66.852576 -66.394352 -65.936436 -65.478795 -65.021411 D5 53.794789 54.211248 54.627091 55.042384 55.457165 D6 173.788719 174.205985 174.622582 175.038576 175.454004 D7 53.141026 53.600073 54.058761 54.517121 54.975171 D8 173.788391 174.205674 174.622288 175.038301 175.453747 D9 -66.217679 -65.799590 -65.382220 -64.965507 -64.549414 351 352 353 354 355 Eigenvalues -- -0.858307 -0.858320 -0.858331 -0.858341 -0.858350 R1 1.092666 1.092669 1.092673 1.092676 1.092678 R2 1.528952 1.528916 1.528883 1.528854 1.528829 R3 1.092506 1.092525 1.092543 1.092562 1.092580 R4 1.092836 1.092823 1.092809 1.092794 1.092780 R5 1.092666 1.092669 1.092673 1.092676 1.092678 R6 1.092506 1.092525 1.092544 1.092562 1.092581 R7 1.092837 1.092823 1.092809 1.092795 1.092780 A1 111.361648 111.360190 111.358885 111.357736 111.356740 A2 107.780661 107.756050 107.731177 107.706056 107.680701 A3 107.254851 107.282035 107.309209 107.336357 107.363468 A4 111.508088 111.492478 111.476885 111.461322 111.445798 A5 111.210716 111.224282 111.238049 111.252004 111.266136 A6 107.516807 107.518297 107.519630 107.520804 107.521820 A7 111.361495 111.360048 111.358755 111.357619 111.356637 A8 111.508235 111.492612 111.477003 111.461424 111.445884 A9 111.210934 111.224481 111.238229 111.252165 111.266278 A10 107.780526 107.755926 107.731065 107.705956 107.680614 A11 107.254769 107.281963 107.309147 107.336305 107.363426 A12 107.516799 107.518289 107.519623 107.520799 107.521816 D1 174.999823 175.499823 175.999823 176.499823 176.999822 D2 -64.564437 -64.107479 -63.650710 -63.194102 -62.737631 D3 55.432993 55.890484 56.347730 56.804756 57.261585 D4 -64.564260 -64.107315 -63.650559 -63.193965 -62.737508 D5 55.871481 56.285383 56.698908 57.112111 57.525038 D6 175.868910 176.283347 176.697348 177.110968 177.524254 D7 55.432933 55.890432 56.347686 56.804720 57.261558 D8 175.868673 176.283130 176.697153 177.110796 177.524105 D9 -64.133898 -63.718906 -63.304407 -62.890347 -62.476680 356 357 358 359 360 Eigenvalues -- -0.858357 -0.858363 -0.858368 -0.858371 -0.858373 R1 1.092680 1.092682 1.092683 1.092684 1.092685 R2 1.528808 1.528791 1.528777 1.528768 1.528762 R3 1.092598 1.092616 1.092634 1.092651 1.092668 R4 1.092765 1.092749 1.092734 1.092718 1.092702 R5 1.092680 1.092682 1.092684 1.092684 1.092685 R6 1.092599 1.092616 1.092634 1.092651 1.092668 R7 1.092765 1.092750 1.092734 1.092718 1.092702 A1 111.355900 111.355216 111.354689 111.354318 111.354106 A2 107.655126 107.629343 107.603367 107.577212 107.550892 A3 107.390527 107.417519 107.444430 107.471246 107.497952 A4 111.430325 111.414911 111.399567 111.384301 111.369125 A5 111.280435 111.294893 111.309501 111.324247 111.339123 A6 107.522677 107.523375 107.523912 107.524288 107.524503 A7 111.355813 111.355145 111.354635 111.354282 111.354087 A8 111.430393 111.414961 111.399597 111.384313 111.369117 A9 111.280559 111.294998 111.309586 111.324313 111.339170 A10 107.655051 107.629281 107.603317 107.577174 107.550865 A11 107.390494 107.417495 107.444416 107.471241 107.497957 A12 107.522674 107.523372 107.523910 107.524287 107.524503 D1 177.499822 177.999822 178.499822 178.999822 179.499822 D2 -62.281274 -61.825007 -61.368806 -60.912646 -60.456504 D3 57.718240 58.174744 58.631121 59.087395 59.543589 D4 -62.281166 -61.824913 -61.368726 -60.912581 -60.456452 D5 57.937738 58.350258 58.762646 59.174951 59.587222 D6 177.937252 178.350009 178.762573 179.174992 179.587315 D7 57.718222 58.174737 58.631124 59.087409 59.543615 D8 177.937126 178.349908 178.762497 179.174941 179.587290 D9 -62.063360 -61.650341 -61.237576 -60.825018 -60.412617 361 362 363 364 365 Eigenvalues -- -0.858374 -0.858373 -0.858371 -0.858368 -0.858363 R1 1.092685 1.092685 1.092684 1.092683 1.092682 R2 1.528760 1.528762 1.528767 1.528777 1.528790 R3 1.092685 1.092702 1.092718 1.092734 1.092750 R4 1.092685 1.092668 1.092651 1.092634 1.092617 R5 1.092685 1.092685 1.092684 1.092683 1.092682 R6 1.092685 1.092702 1.092718 1.092734 1.092750 R7 1.092685 1.092668 1.092651 1.092634 1.092616 A1 111.354050 111.354153 111.354415 111.354835 111.355412 A2 107.524419 107.497811 107.471076 107.444232 107.417294 A3 107.524534 107.550977 107.577267 107.603392 107.629337 A4 111.354044 111.339082 111.324236 111.309519 111.294940 A5 111.354121 111.369221 111.384425 111.399718 111.415090 A6 107.524557 107.524450 107.524179 107.523748 107.523156 A7 111.354050 111.354171 111.354451 111.354889 111.355483 A8 111.354017 111.339035 111.324170 111.309433 111.294836 A9 111.354149 111.369229 111.384414 111.399687 111.415041 A10 107.524403 107.497805 107.471080 107.444246 107.417317 A11 107.524550 107.551004 107.577306 107.603442 107.629399 A12 107.524557 107.524450 107.524180 107.523750 107.523158 D1 179.999822 -179.500179 -179.000179 -178.500179 -178.000179 D2 -60.000358 -59.544173 -59.087938 -58.631625 -58.175208 D3 59.999725 60.455838 60.911938 61.368056 61.824215 D4 -60.000319 -59.544147 -59.087924 -58.631621 -58.175216 D5 59.999501 60.411858 60.824317 61.236933 61.649755 D6 179.999584 -179.588131 -179.175807 -178.763386 -178.350821 D7 59.999764 60.455890 60.912004 61.368136 61.824309 D8 179.999584 -179.588105 -179.175756 -178.763310 -178.350720 D9 -60.000333 -59.588094 -59.175879 -58.763629 -58.351297 366 367 368 369 370 Eigenvalues -- -0.858357 -0.858350 -0.858341 -0.858331 -0.858320 R1 1.092680 1.092678 1.092676 1.092673 1.092669 R2 1.528807 1.528828 1.528853 1.528882 1.528914 R3 1.092765 1.092780 1.092795 1.092809 1.092823 R4 1.092599 1.092581 1.092562 1.092544 1.092525 R5 1.092680 1.092678 1.092675 1.092672 1.092669 R6 1.092765 1.092780 1.092795 1.092809 1.092823 R7 1.092598 1.092580 1.092562 1.092544 1.092525 A1 111.356146 111.357038 111.358086 111.359291 111.360650 A2 107.390274 107.363188 107.336049 107.308871 107.281669 A3 107.655089 107.680633 107.705957 107.731046 107.755889 A4 111.280511 111.266240 111.252137 111.238213 111.224475 A5 111.430530 111.446030 111.461579 111.477166 111.492782 A6 107.522404 107.521491 107.520419 107.519189 107.517801 A7 111.356234 111.357141 111.358204 111.359421 111.360792 A8 111.280387 111.266098 111.251976 111.238033 111.224276 A9 111.430463 111.445945 111.461476 111.477048 111.492649 A10 107.390307 107.363230 107.336101 107.308933 107.281741 A11 107.655163 107.680720 107.706056 107.731158 107.756012 A12 107.522406 107.521495 107.520424 107.519195 107.517808 D1 -177.500179 -177.000179 -176.500179 -176.000180 -175.500180 D2 -57.718665 -57.261973 -56.805106 -56.348044 -55.890762 D3 62.280440 62.736754 63.193182 63.649748 64.106476 D4 -57.718683 -57.262000 -56.805142 -56.348088 -55.890814 D5 62.062831 62.476207 62.889930 63.304047 63.718604 D6 -177.938064 -177.525066 -177.111781 -176.698160 -176.284158 D7 62.280548 62.736876 63.193319 63.649899 64.106640 D8 -177.937938 -177.524917 -177.111608 -176.697966 -176.283942 D9 -57.938833 -57.526190 -57.113319 -56.700173 -56.286704 371 372 373 374 375 Eigenvalues -- -0.858307 -0.858294 -0.858279 -0.858262 -0.858245 R1 1.092666 1.092661 1.092657 1.092652 1.092647 R2 1.528950 1.528990 1.529034 1.529082 1.529133 R3 1.092837 1.092850 1.092863 1.092876 1.092888 R4 1.092506 1.092487 1.092468 1.092449 1.092429 R5 1.092665 1.092661 1.092657 1.092652 1.092647 R6 1.092837 1.092850 1.092863 1.092875 1.092888 R7 1.092506 1.092487 1.092468 1.092448 1.092429 A1 111.362163 111.363829 111.365647 111.367615 111.369732 A2 107.254457 107.227250 107.200061 107.172906 107.145798 A3 107.780472 107.804782 107.828807 107.852533 107.875949 A4 111.210935 111.197599 111.184479 111.171583 111.158919 A5 111.508416 111.524061 111.539704 111.555337 111.570951 A6 107.516257 107.514556 107.512701 107.510693 107.508532 A7 111.362316 111.363992 111.365819 111.367795 111.369919 A8 111.210716 111.197361 111.184221 111.171305 111.158621 A9 111.508270 111.523901 111.539533 111.555156 111.570761 A10 107.254540 107.227343 107.200166 107.173022 107.145926 A11 107.780607 107.804928 107.828964 107.852701 107.876126 A12 107.516265 107.514566 107.512713 107.510706 107.508547 D1 -175.000180 -174.500180 -174.000180 -173.500180 -173.000180 D2 -55.433237 -54.975448 -54.517371 -54.058983 -53.600263 D3 64.563389 65.020512 65.477867 65.935479 66.393372 D4 -55.433297 -54.975515 -54.517445 -54.059064 -53.600350 D5 64.133645 64.549217 64.965365 65.382133 65.799567 D6 -175.869728 -175.454823 -175.039397 -174.623404 -174.206799 D7 64.563566 65.020702 65.478069 65.935693 66.393596 D8 -175.869491 -175.454566 -175.039121 -174.623110 -174.206487 D9 -55.872864 -55.458607 -55.043883 -54.628648 -54.212852 376 377 378 379 380 Eigenvalues -- -0.858226 -0.858205 -0.858184 -0.858161 -0.858138 R1 1.092641 1.092635 1.092629 1.092622 1.092615 R2 1.529188 1.529247 1.529309 1.529375 1.529445 R3 1.092900 1.092911 1.092922 1.092932 1.092943 R4 1.092409 1.092390 1.092370 1.092350 1.092329 R5 1.092641 1.092635 1.092628 1.092622 1.092615 R6 1.092899 1.092911 1.092922 1.092932 1.092942 R7 1.092409 1.092389 1.092369 1.092349 1.092329 A1 111.371997 111.374407 111.376960 111.379655 111.382490 A2 107.118752 107.091783 107.064907 107.038137 107.011490 A3 107.899042 107.921800 107.944210 107.966260 107.987938 A4 111.146497 111.134325 111.122412 111.110766 111.099396 A5 111.586535 111.602081 111.617579 111.633020 111.648395 A6 107.506220 107.503758 107.501147 107.498389 107.495484 A7 111.372189 111.374604 111.377162 111.379861 111.382700 A8 111.146179 111.133987 111.122053 111.110388 111.098998 A9 111.586337 111.601876 111.617368 111.632803 111.648172 A10 107.118893 107.091937 107.065073 107.038316 107.011680 A11 107.899229 107.921995 107.944414 107.966473 107.988159 A12 107.506237 107.503777 107.501168 107.498412 107.495510 D1 -172.500180 -172.000180 -171.500180 -171.000181 -170.500181 D2 -53.141188 -52.681736 -52.221885 -51.761611 -51.300894 D3 66.851567 67.310090 67.768964 68.228211 68.687857 D4 -53.141282 -52.681835 -52.221989 -51.761721 -51.301008 D5 66.217710 66.636609 67.056307 67.476848 67.898279 D6 -173.789534 -173.371565 -172.952845 -172.533329 -172.112970 D7 66.851802 67.310335 67.769219 68.228476 68.688131 D8 -173.789206 -173.371221 -172.952485 -172.532955 -172.112582 D9 -53.796450 -53.379394 -52.961637 -52.543132 -52.123831 381 382 383 384 385 Eigenvalues -- -0.858113 -0.858086 -0.858059 -0.858030 -0.858001 R1 1.092607 1.092600 1.092591 1.092583 1.092574 R2 1.529518 1.529595 1.529676 1.529760 1.529847 R3 1.092952 1.092961 1.092970 1.092978 1.092986 R4 1.092309 1.092289 1.092268 1.092248 1.092227 R5 1.092607 1.092599 1.092591 1.092583 1.092574 R6 1.092952 1.092961 1.092970 1.092978 1.092986 R7 1.092309 1.092288 1.092268 1.092247 1.092226 A1 111.385462 111.388569 111.391809 111.395179 111.398676 A2 106.984980 106.958624 106.932436 106.906432 106.880628 A3 108.009231 108.030128 108.050616 108.070683 108.090318 A4 111.088310 111.077516 111.067022 111.056837 111.046968 A5 111.663694 111.678908 111.694028 111.709045 111.723950 A6 107.492435 107.489243 107.485909 107.482435 107.478823 A7 111.385675 111.388784 111.392026 111.395398 111.398897 A8 111.087894 111.077083 111.066573 111.056373 111.046491 A9 111.663465 111.678674 111.693788 111.708799 111.723698 A10 106.985181 106.958835 106.932655 106.906658 106.880860 A11 108.009461 108.030367 108.050865 108.070943 108.090589 A12 107.492463 107.489273 107.485941 107.482470 107.478861 D1 -170.000181 -169.500181 -169.000181 -168.500181 -168.000181 D2 -50.839710 -50.378038 -49.915855 -49.453138 -48.989867 D3 69.147924 69.608437 70.069419 70.530894 70.992887 D4 -50.839828 -50.378158 -49.915977 -49.453261 -48.989988 D5 68.320643 68.743985 69.168350 69.593782 70.020326 D6 -171.691723 -171.269540 -170.846377 -170.422185 -169.996920 D7 69.148209 69.608731 70.069724 70.531210 70.993213 D8 -171.691321 -171.269126 -170.845950 -170.421748 -169.996473 D9 -51.703687 -51.282651 -50.860676 -50.437715 -50.013718 386 387 388 389 390 Eigenvalues -- -0.857970 -0.857938 -0.857905 -0.857871 -0.857835 R1 1.092565 1.092555 1.092545 1.092535 1.092525 R2 1.529938 1.530033 1.530131 1.530232 1.530337 R3 1.092993 1.093000 1.093006 1.093012 1.093017 R4 1.092206 1.092186 1.092165 1.092144 1.092123 R5 1.092565 1.092555 1.092545 1.092535 1.092525 R6 1.092993 1.093000 1.093006 1.093012 1.093017 R7 1.092206 1.092185 1.092164 1.092143 1.092123 A1 111.402299 111.406043 111.409907 111.413887 111.417981 A2 106.855040 106.829682 106.804572 106.779724 106.755155 A3 108.109508 108.128242 108.146507 108.164293 108.181588 A4 111.037424 111.028211 111.019337 111.010810 111.002638 A5 111.738733 111.753386 111.767900 111.782265 111.796473 A6 107.475074 107.471192 107.467177 107.463033 107.458762 A7 111.402520 111.406265 111.410128 111.414106 111.418198 A8 111.036935 111.027713 111.018832 111.010299 111.002123 A9 111.738474 111.753120 111.767625 111.781982 111.796181 A10 106.855275 106.829920 106.804810 106.779961 106.755388 A11 108.109791 108.128537 108.146816 108.164616 108.181925 A12 107.475115 107.471236 107.467225 107.463085 107.458818 D1 -167.500181 -167.000181 -166.500181 -166.000181 -165.500181 D2 -48.526018 -48.061569 -47.596499 -47.130787 -46.664409 D3 71.455422 71.918521 72.382211 72.846514 73.311455 D4 -48.526137 -48.061685 -47.596610 -47.130891 -46.664506 D5 70.448026 70.876927 71.307072 71.738504 72.171266 D6 -169.570534 -169.142982 -168.714218 -168.284196 -167.852870 D7 71.455759 71.918870 72.382570 72.846884 73.311836 D8 -169.570078 -169.142519 -168.713748 -168.283721 -167.852392 D9 -49.588639 -49.162428 -48.735038 -48.306421 -47.876528 391 392 393 394 395 Eigenvalues -- -0.857799 -0.857762 -0.857723 -0.857684 -0.857644 R1 1.092514 1.092503 1.092491 1.092480 1.092468 R2 1.530445 1.530557 1.530671 1.530789 1.530910 R3 1.093022 1.093026 1.093030 1.093033 1.093036 R4 1.092103 1.092082 1.092061 1.092040 1.092019 R5 1.092514 1.092503 1.092491 1.092480 1.092468 R6 1.093022 1.093026 1.093030 1.093033 1.093035 R7 1.092102 1.092081 1.092060 1.092039 1.092019 A1 111.422184 111.426495 111.430910 111.435424 111.440036 A2 106.730879 106.706912 106.683269 106.659966 106.637018 A3 108.198381 108.214661 108.230416 108.245637 108.260312 A4 110.994826 110.987381 110.980311 110.973622 110.967320 A5 111.810514 111.824380 111.838063 111.851553 111.864843 A6 107.454366 107.449849 107.445214 107.440462 107.435599 A7 111.422398 111.426705 111.431114 111.435623 111.440228 A8 110.994310 110.986866 110.979798 110.973113 110.966816 A9 111.810213 111.824070 111.837744 111.851226 111.864508 A10 106.731108 106.707135 106.683485 106.660175 106.637218 A11 108.198732 108.215026 108.230795 108.246028 108.260715 A12 107.454427 107.449915 107.445285 107.440540 107.435683 D1 -165.000181 -164.500181 -164.000181 -163.500181 -163.000181 D2 -46.197346 -45.729576 -45.261078 -44.791832 -44.321818 D3 73.777057 74.243344 74.710340 75.178068 75.646551 D4 -46.197434 -45.729654 -45.261145 -44.791888 -44.321862 D5 72.605402 73.040952 73.477958 73.916461 74.356501 D6 -167.420196 -166.986128 -166.550624 -166.113639 -165.675130 D7 73.777448 74.243744 74.710748 75.178483 75.646971 D8 -167.419717 -166.985651 -166.550149 -166.113168 -165.674666 D9 -47.445314 -47.012730 -46.578731 -46.143268 -45.706297 396 397 398 399 400 Eigenvalues -- -0.857603 -0.857561 -0.857518 -0.857474 -0.857429 R1 1.092455 1.092443 1.092430 1.092417 1.092404 R2 1.531034 1.531161 1.531291 1.531424 1.531560 R3 1.093038 1.093039 1.093040 1.093040 1.093040 R4 1.091999 1.091978 1.091958 1.091937 1.091917 R5 1.092456 1.092443 1.092430 1.092417 1.092404 R6 1.093037 1.093039 1.093040 1.093040 1.093040 R7 1.091998 1.091977 1.091957 1.091936 1.091916 A1 111.444740 111.449533 111.454411 111.459372 111.464409 A2 106.614440 106.592249 106.570456 106.549078 106.528129 A3 108.274432 108.287985 108.300963 108.313355 108.325151 A4 110.961411 110.955902 110.950795 110.946098 110.941816 A5 111.877923 111.890782 111.903421 111.915827 111.927993 A6 107.430626 107.425550 107.420371 107.415093 107.409720 A7 111.444925 111.449711 111.454582 111.459536 111.464567 A8 110.960913 110.955411 110.950313 110.945625 110.941351 A9 111.877582 111.890434 111.903066 111.915468 111.927630 A10 106.614630 106.592430 106.570627 106.549239 106.528280 A11 108.274846 108.288408 108.301394 108.313791 108.325590 A12 107.430717 107.425648 107.420476 107.415206 107.409840 D1 -162.500181 -162.000181 -161.500181 -161.000181 -160.500181 D2 -43.851015 -43.379401 -42.906963 -42.433679 -41.959530 D3 76.115812 76.585877 77.056761 77.528490 78.001086 D4 -43.851048 -43.379422 -42.906972 -42.433677 -41.959517 D5 74.798118 75.241358 75.686246 76.132825 76.581135 D6 -165.235055 -164.793363 -164.350030 -163.905005 -163.458250 D7 76.116236 76.586303 77.057188 77.528916 78.001509 D8 -165.234599 -164.792917 -164.349594 -163.904582 -163.457840 D9 -45.267771 -44.827639 -44.385870 -43.942413 -43.497224 401 402 403 404 405 Eigenvalues -- -0.857384 -0.857338 -0.857291 -0.857243 -0.857195 R1 1.092390 1.092377 1.092363 1.092349 1.092334 R2 1.531699 1.531841 1.531985 1.532132 1.532282 R3 1.093039 1.093038 1.093036 1.093033 1.093030 R4 1.091896 1.091876 1.091856 1.091836 1.091816 R5 1.092391 1.092377 1.092363 1.092349 1.092335 R6 1.093039 1.093038 1.093036 1.093033 1.093030 R7 1.091895 1.091875 1.091855 1.091835 1.091815 A1 111.469520 111.474700 111.479944 111.485249 111.490609 A2 106.507625 106.487581 106.468010 106.448929 106.430352 A3 108.336342 108.346918 108.356871 108.366191 108.374870 A4 110.937952 110.934512 110.931500 110.928919 110.926773 A5 111.939911 111.951575 111.962976 111.974109 111.984965 A6 107.404256 107.398705 107.393071 107.387357 107.381567 A7 111.469672 111.474848 111.480089 111.485392 111.490752 A8 110.937498 110.934067 110.931065 110.928495 110.926360 A9 111.939545 111.951207 111.962607 111.973739 111.984595 A10 106.507766 106.487711 106.468131 106.449039 106.430451 A11 108.336783 108.347359 108.357309 108.366625 108.375298 A12 107.404384 107.398840 107.393212 107.387504 107.381720 D1 -160.000181 -159.500181 -159.000181 -158.500181 -158.000181 D2 -41.484496 -41.008561 -40.531706 -40.053913 -39.575164 D3 78.474570 78.948963 79.424286 79.900560 80.377805 D4 -41.484474 -41.008530 -40.531666 -40.053866 -39.575110 D5 77.031211 77.483090 77.936809 78.392403 78.849906 D6 -163.009723 -162.559386 -162.107199 -161.653125 -161.197125 D7 78.474988 78.949376 79.424693 79.900959 80.378197 D8 -163.009327 -162.559004 -162.106832 -161.652772 -161.196786 D9 -43.050261 -42.601481 -42.150841 -41.698300 -41.243818 406 407 408 409 410 Eigenvalues -- -0.857145 -0.857096 -0.857045 -0.856994 -0.856943 R1 1.092320 1.092305 1.092290 1.092275 1.092260 R2 1.532434 1.532588 1.532745 1.532905 1.533066 R3 1.093026 1.093022 1.093017 1.093012 1.093005 R4 1.091796 1.091776 1.091757 1.091738 1.091718 R5 1.092320 1.092305 1.092290 1.092275 1.092260 R6 1.093026 1.093022 1.093017 1.093011 1.093005 R7 1.091795 1.091775 1.091756 1.091736 1.091717 A1 111.496021 111.501480 111.506982 111.512522 111.518095 A2 106.412293 106.394767 106.377789 106.361372 106.345532 A3 108.382898 108.390267 108.396969 108.402996 108.408339 A4 110.925067 110.923802 110.922981 110.922607 110.922683 A5 111.995540 112.005825 112.015815 112.025504 112.034885 A6 107.375705 107.369776 107.363783 107.357730 107.351621 A7 111.496165 111.501627 111.507133 111.512678 111.518258 A8 110.924664 110.923410 110.922600 110.922238 110.922326 A9 111.995170 112.005457 112.015449 112.025140 112.034524 A10 106.412381 106.394844 106.377854 106.361425 106.345572 A11 108.383319 108.390680 108.397372 108.403389 108.408722 A12 107.375863 107.369938 107.363947 107.357896 107.351788 D1 -157.500181 -157.000181 -156.500181 -156.000181 -155.500181 D2 -39.095443 -38.614732 -38.133015 -37.650276 -37.166498 D3 80.856041 81.335288 81.815565 82.296892 82.779287 D4 -39.095383 -38.614667 -38.132946 -37.650202 -37.166420 D5 79.309355 79.770781 80.234220 80.699702 81.167262 D6 -160.739162 -160.279199 -159.817200 -159.353130 -158.886953 D7 80.856425 81.335664 81.815934 82.297253 82.779642 D8 -160.738837 -160.278887 -159.816901 -159.352842 -158.886676 D9 -40.787353 -40.328867 -39.868320 -39.405674 -38.940891 411 412 413 414 415 Eigenvalues -- -0.856891 -0.856838 -0.856785 -0.856732 -0.856678 R1 1.092245 1.092229 1.092214 1.092198 1.092182 R2 1.533230 1.533396 1.533563 1.533733 1.533904 R3 1.092999 1.092991 1.092983 1.092975 1.092965 R4 1.091699 1.091681 1.091662 1.091644 1.091626 R5 1.092245 1.092229 1.092214 1.092198 1.092182 R6 1.092999 1.092991 1.092983 1.092975 1.092965 R7 1.091698 1.091679 1.091661 1.091642 1.091624 A1 111.523697 111.529324 111.534972 111.540635 111.546309 A2 106.330281 106.315635 106.301605 106.288207 106.275452 A3 108.412992 108.416946 108.420194 108.422731 108.424548 A4 110.923209 110.924188 110.925620 110.927506 110.929848 A5 112.043952 112.052700 112.061122 112.069213 112.076969 A6 107.345461 107.339255 107.333006 107.326720 107.320400 A7 111.523867 111.529502 111.535158 111.540829 111.546511 A8 110.922864 110.923856 110.925302 110.927203 110.929559 A9 112.043595 112.052347 112.060774 112.068871 112.076633 A10 106.330308 106.315647 106.301604 106.288191 106.275422 A11 108.413364 108.417307 108.420545 108.423070 108.424877 A12 107.345627 107.339418 107.333166 107.326875 107.320550 D1 -155.000181 -154.500180 -154.000180 -153.500180 -153.000180 D2 -36.681667 -36.195766 -35.708781 -35.220698 -34.731503 D3 83.262768 83.747355 84.233063 84.719911 85.207916 D4 -36.681585 -36.195680 -35.708692 -35.220605 -34.731407 D5 81.636929 82.108734 82.582707 83.058877 83.537270 D6 -158.418636 -157.948145 -157.475448 -157.000514 -156.523311 D7 83.263117 83.747698 84.233402 84.720246 85.208247 D8 -158.418369 -157.947887 -157.475199 -157.000272 -156.523076 D9 -38.473934 -38.004767 -37.533354 -37.059662 -36.583657 416 417 418 419 420 Eigenvalues -- -0.856624 -0.856570 -0.856515 -0.856460 -0.856405 R1 1.092166 1.092150 1.092134 1.092118 1.092102 R2 1.534077 1.534252 1.534428 1.534606 1.534785 R3 1.092956 1.092945 1.092934 1.092922 1.092910 R4 1.091608 1.091590 1.091573 1.091556 1.091539 R5 1.092166 1.092150 1.092134 1.092118 1.092102 R6 1.092956 1.092945 1.092934 1.092923 1.092910 R7 1.091606 1.091589 1.091572 1.091554 1.091538 A1 111.551990 111.557673 111.563354 111.569029 111.574692 A2 106.263353 106.251924 106.241175 106.231119 106.221767 A3 108.425640 108.426000 108.425624 108.424506 108.422640 A4 110.932645 110.935896 110.939602 110.943761 110.948372 A5 112.084383 112.091450 112.098166 112.104526 112.110526 A6 107.314053 107.307683 107.301295 107.294894 107.288486 A7 111.552199 111.557889 111.563576 111.569255 111.574922 A8 110.932370 110.935636 110.939356 110.943528 110.948153 A9 112.084055 112.091131 112.097857 112.104228 112.110240 A10 106.263309 106.251866 106.241104 106.231036 106.221673 A11 108.425958 108.426308 108.425921 108.424792 108.422915 A12 107.314196 107.307819 107.301422 107.295012 107.288594 D1 -152.500180 -152.000180 -151.500180 -151.000180 -150.500180 D2 -34.241183 -33.749725 -33.257117 -32.763348 -32.268406 D3 85.697093 86.187458 86.679027 87.171814 87.665832 D4 -34.241083 -33.749622 -33.257011 -32.763238 -32.268293 D5 84.017913 84.500833 84.986052 85.473594 85.963481 D6 -156.043810 -155.561983 -155.077803 -154.591244 -154.102281 D7 85.697422 86.187784 86.679351 87.172135 87.666151 D8 -156.043582 -155.561761 -155.077587 -154.591033 -154.102075 D9 -36.105305 -35.624577 -35.141442 -34.655871 -34.167837 421 422 423 424 425 Eigenvalues -- -0.856349 -0.856294 -0.856238 -0.856183 -0.856127 R1 1.092085 1.092069 1.092053 1.092037 1.092020 R2 1.534965 1.535146 1.535328 1.535512 1.535695 R3 1.092897 1.092884 1.092870 1.092855 1.092840 R4 1.091523 1.091507 1.091491 1.091475 1.091460 R5 1.092085 1.092069 1.092053 1.092037 1.092020 R6 1.092898 1.092884 1.092870 1.092855 1.092840 R7 1.091521 1.091505 1.091489 1.091474 1.091459 A1 111.580339 111.585966 111.591569 111.597142 111.602681 A2 106.213131 106.205220 106.198046 106.191617 106.185944 A3 108.420023 108.416650 108.412518 108.407624 108.401965 A4 110.953433 110.958942 110.964896 110.971293 110.978128 A5 112.116161 112.121427 112.126321 112.130840 112.134979 A6 107.282076 107.275668 107.269269 107.262884 107.256518 A7 111.580573 111.586202 111.591805 111.597379 111.602919 A8 110.953226 110.958747 110.964711 110.971117 110.977960 A9 112.115889 112.121170 112.126080 112.130616 112.134773 A10 106.213026 106.205107 106.197924 106.191489 106.185811 A11 108.420287 108.416902 108.412757 108.407850 108.402176 A12 107.282174 107.275757 107.269349 107.262956 107.256582 D1 -150.000180 -149.500179 -149.000179 -148.500179 -148.000179 D2 -31.772282 -31.274965 -30.776448 -30.276722 -29.775781 D3 88.161095 88.657615 89.155404 89.654471 90.154826 D4 -31.772166 -31.274847 -30.776328 -30.276600 -29.775657 D5 86.455732 86.950367 87.447403 87.946856 88.448741 D6 -153.610891 -153.117052 -152.620745 -152.121950 -151.620652 D7 88.161411 88.657928 89.155713 89.654775 90.155125 D8 -153.610691 -153.116858 -152.620556 -152.121768 -151.620477 D9 -33.677314 -33.184277 -32.688704 -32.190575 -31.689870 426 427 428 429 430 Eigenvalues -- -0.856071 -0.856016 -0.855960 -0.855905 -0.855850 R1 1.092004 1.091988 1.091972 1.091956 1.091940 R2 1.535880 1.536065 1.536250 1.536436 1.536621 R3 1.092824 1.092808 1.092791 1.092774 1.092756 R4 1.091445 1.091431 1.091417 1.091403 1.091390 R5 1.092004 1.091988 1.091972 1.091956 1.091940 R6 1.092825 1.092808 1.092791 1.092774 1.092756 R7 1.091444 1.091430 1.091416 1.091402 1.091389 A1 111.608182 111.613641 111.619052 111.624413 111.629719 A2 106.181036 106.176900 106.173545 106.170978 106.169206 A3 108.395539 108.388344 108.380380 108.371647 108.362144 A4 110.985398 110.993099 111.001225 111.009771 111.018731 A5 112.138737 112.142110 112.145097 112.147694 112.149901 A6 107.250177 107.243865 107.237589 107.231353 107.225162 A7 111.608420 111.613879 111.619291 111.624652 111.629958 A8 110.985236 110.992942 111.001072 111.009621 111.018584 A9 112.138549 112.141942 112.144948 112.147565 112.149791 A10 106.180897 106.176758 106.173399 106.170829 106.169054 A11 108.395735 108.388524 108.380543 108.371791 108.362269 A12 107.250233 107.243915 107.237634 107.231395 107.225202 D1 -147.500179 -147.000179 -146.500179 -146.000178 -145.500178 D2 -29.273618 -28.770227 -28.265604 -27.759745 -27.252647 D3 90.656479 91.159435 91.663703 92.169287 92.676191 D4 -29.273492 -28.770100 -28.265475 -27.759615 -27.252515 D5 88.953069 89.459852 89.969100 90.480819 90.995015 D6 -151.116835 -150.610486 -150.101594 -149.590150 -149.076146 D7 90.656771 91.159720 91.663980 92.169554 92.676448 D8 -151.116668 -150.610327 -150.101445 -149.590012 -149.076021 D9 -31.186571 -30.680666 -30.172139 -29.660981 -29.147183 431 432 433 434 435 Eigenvalues -- -0.855795 -0.855740 -0.855685 -0.855631 -0.855577 R1 1.091924 1.091908 1.091892 1.091877 1.091861 R2 1.536807 1.536992 1.537177 1.537362 1.537546 R3 1.092737 1.092718 1.092699 1.092679 1.092658 R4 1.091377 1.091365 1.091353 1.091342 1.091331 R5 1.091924 1.091908 1.091892 1.091877 1.091861 R6 1.092737 1.092718 1.092699 1.092679 1.092658 R7 1.091377 1.091364 1.091352 1.091341 1.091330 A1 111.634965 111.640149 111.645265 111.650312 111.655284 A2 106.168235 106.168072 106.168720 106.170185 106.172471 A3 108.351871 108.340831 108.329026 108.316456 108.303126 A4 111.028100 111.037870 111.048034 111.058585 111.069515 A5 112.151716 112.153137 112.154163 112.154794 112.155028 A6 107.219023 107.212939 107.206917 107.200962 107.195080 A7 111.635206 111.640391 111.645509 111.650558 111.655532 A8 111.027955 111.037727 111.047893 111.058446 111.069378 A9 112.151624 112.153063 112.154107 112.154754 112.155003 A10 106.168079 106.167911 106.168554 106.170013 106.172291 A11 108.351978 108.340918 108.329092 108.316503 108.303154 A12 107.219062 107.212980 107.206961 107.201010 107.195132 D1 -145.000178 -144.500178 -144.000178 -143.500178 -143.000177 D2 -26.744310 -26.234731 -25.723910 -25.211849 -24.698549 D3 93.184419 93.693973 94.204853 94.717061 95.230594 D4 -26.744175 -26.234593 -25.723768 -25.211702 -24.698396 D5 91.511693 92.030854 92.552499 93.076626 93.603232 D6 -148.559578 -148.040442 -147.518737 -146.994463 -146.467624 D7 93.184665 93.694208 94.205076 94.717271 95.230792 D8 -148.559466 -148.040345 -147.518657 -146.994401 -146.467580 D9 -28.630738 -28.111642 -27.589893 -27.065490 -26.538437 436 437 438 439 440 Eigenvalues -- -0.855524 -0.855471 -0.855419 -0.855367 -0.855316 R1 1.091846 1.091831 1.091816 1.091801 1.091787 R2 1.537730 1.537912 1.538093 1.538274 1.538452 R3 1.092637 1.092616 1.092594 1.092571 1.092549 R4 1.091320 1.091310 1.091301 1.091292 1.091284 R5 1.091846 1.091831 1.091816 1.091802 1.091787 R6 1.092637 1.092616 1.092594 1.092571 1.092548 R7 1.091320 1.091310 1.091301 1.091292 1.091283 A1 111.660179 111.664994 111.669724 111.674368 111.678923 A2 106.175580 106.179515 106.184279 106.189873 106.196297 A3 108.289040 108.274200 108.258612 108.242281 108.225213 A4 111.080815 111.092477 111.104492 111.116850 111.129541 A5 112.154865 112.154304 112.153346 112.151991 112.150238 A6 107.189274 107.183552 107.177918 107.172377 107.166936 A7 111.660430 111.665247 111.669980 111.674626 111.679183 A8 111.080682 111.092349 111.104369 111.116734 111.129434 A9 112.154853 112.154305 112.153358 112.152012 112.150267 A10 106.175392 106.179317 106.184070 106.189651 106.196062 A11 108.289049 108.274191 108.258587 108.242241 108.225160 A12 107.189333 107.183618 107.177991 107.172458 107.167024 D1 -142.500177 -142.000177 -141.500177 -141.000177 -140.500176 D2 -24.184013 -23.668244 -23.151246 -22.633024 -22.113585 D3 95.745451 96.261628 96.779122 97.297926 97.818034 D4 -24.183852 -23.668075 -23.151068 -22.632837 -22.113388 D5 94.132312 94.663859 95.197863 95.734316 96.273203 D6 -145.938224 -145.406270 -144.871770 -144.334735 -143.795178 D7 95.745636 96.261801 96.779283 97.298075 97.818173 D8 -145.938199 -145.406265 -144.871786 -144.334772 -143.795235 D9 -26.008736 -25.476394 -24.941419 -24.403822 -23.863616 441 442 443 444 445 Eigenvalues -- -0.855265 -0.855215 -0.855165 -0.855117 -0.855069 R1 1.091773 1.091759 1.091745 1.091731 1.091718 R2 1.538630 1.538806 1.538979 1.539151 1.539321 R3 1.092526 1.092502 1.092478 1.092454 1.092429 R4 1.091276 1.091268 1.091262 1.091256 1.091250 R5 1.091773 1.091759 1.091745 1.091731 1.091718 R6 1.092525 1.092502 1.092478 1.092453 1.092429 R7 1.091275 1.091268 1.091262 1.091255 1.091250 A1 111.683385 111.687752 111.692022 111.696192 111.700261 A2 106.203552 106.211636 106.220548 106.230286 106.240848 A3 108.207415 108.188894 108.169659 108.149717 108.129079 A4 111.142556 111.155884 111.169514 111.183435 111.197635 A5 112.148089 112.145543 112.142601 112.139265 112.135536 A6 107.161598 107.156370 107.151257 107.146263 107.141393 A7 111.683647 111.688017 111.692289 111.696461 111.700531 A8 111.142458 111.155795 111.169436 111.183367 111.197579 A9 112.148124 112.145582 112.142645 112.139311 112.135583 A10 106.203302 106.211372 106.220269 106.229993 106.240540 A11 108.207350 108.188819 108.169574 108.149626 108.128984 A12 107.161694 107.156473 107.151366 107.146376 107.141510 D1 -140.000176 -139.500176 -139.000176 -138.500176 -138.000175 D2 -21.592936 -21.071085 -20.548041 -20.023814 -19.498416 D3 98.339439 98.862131 99.386101 99.911336 100.437824 D4 -21.592729 -21.070867 -20.547812 -20.023575 -19.498168 D5 96.814512 97.358224 97.904323 98.452786 99.003592 D6 -143.253113 -142.708560 -142.161536 -141.612064 -141.060169 D7 98.339569 98.862253 99.386216 99.911446 100.437930 D8 -143.253191 -142.708656 -142.161649 -141.612193 -141.060311 D9 -23.320816 -22.775440 -22.227508 -21.677043 -21.124071 446 447 448 449 450 Eigenvalues -- -0.855022 -0.854975 -0.854930 -0.854886 -0.854842 R1 1.091705 1.091692 1.091680 1.091668 1.091656 R2 1.539489 1.539654 1.539816 1.539976 1.540133 R3 1.092404 1.092379 1.092354 1.092328 1.092302 R4 1.091245 1.091241 1.091237 1.091234 1.091232 R5 1.091705 1.091693 1.091680 1.091668 1.091656 R6 1.092404 1.092379 1.092353 1.092327 1.092301 R7 1.091245 1.091241 1.091237 1.091234 1.091232 A1 111.704225 111.708084 111.711835 111.715477 111.719009 A2 106.252228 106.264423 106.277427 106.291233 106.305833 A3 108.107756 108.085758 108.063099 108.039793 108.015852 A4 111.212103 111.226825 111.241790 111.256984 111.272393 A5 112.131415 112.126905 112.122007 112.116724 112.111059 A6 107.136652 107.132044 107.127573 107.123244 107.119060 A7 111.704498 111.708359 111.712112 111.715757 111.719291 A8 111.212057 111.226790 111.241765 111.256969 111.272386 A9 112.131463 112.126953 112.122055 112.116772 112.111106 A10 106.251906 106.264088 106.277080 106.290875 106.305467 A11 108.107658 108.085659 108.063002 108.039698 108.015762 A12 107.136770 107.132162 107.127689 107.123356 107.119165 D1 -137.500175 -137.000175 -136.500175 -136.000175 -135.500174 D2 -18.971859 -18.444158 -17.915328 -17.385385 -16.854347 D3 100.965550 101.494497 102.024649 102.555985 103.088484 D4 -18.971602 -18.443894 -17.915057 -17.385108 -16.854067 D5 99.556713 100.112123 100.669791 101.229682 101.791760 D6 -140.505878 -139.949221 -139.390233 -138.828949 -138.265408 D7 100.965654 101.494602 102.024756 102.556097 103.088603 D8 -140.506030 -139.949381 -139.390397 -138.829113 -138.265569 D9 -20.568621 -20.010726 -19.450421 -18.887744 -18.322738 451 452 453 454 455 Eigenvalues -- -0.854800 -0.854758 -0.854718 -0.854678 -0.854640 R1 1.091645 1.091634 1.091623 1.091613 1.091603 R2 1.540286 1.540437 1.540584 1.540727 1.540867 R3 1.092275 1.092249 1.092222 1.092196 1.092169 R4 1.091230 1.091229 1.091229 1.091229 1.091230 R5 1.091645 1.091634 1.091623 1.091613 1.091603 R6 1.092275 1.092249 1.092222 1.092195 1.092168 R7 1.091230 1.091229 1.091229 1.091229 1.091230 A1 111.722430 111.725738 111.728933 111.732015 111.734983 A2 106.321219 106.337382 106.354310 106.371993 106.390418 A3 107.991294 107.966134 107.940390 107.914081 107.887224 A4 111.288003 111.303801 111.319772 111.335900 111.352171 A5 112.105016 112.098597 112.091808 112.084651 112.077131 A6 107.115025 107.111141 107.107413 107.103842 107.100432 A7 111.722714 111.726024 111.729221 111.732304 111.735272 A8 111.288005 111.303809 111.319785 111.335918 111.352192 A9 112.105062 112.098643 112.091853 112.084697 112.077179 A10 106.320845 106.337003 106.353928 106.371609 106.390035 A11 107.991210 107.966058 107.940323 107.914023 107.887178 A12 107.115120 107.111226 107.107484 107.103898 107.100471 D1 -135.000174 -134.500174 -134.000174 -133.500173 -133.000173 D2 -16.322235 -15.789069 -15.254871 -14.719665 -14.183476 D3 103.622125 104.156881 104.692729 105.229639 105.767584 D4 -16.321952 -15.788785 -15.254587 -14.719383 -14.183197 D5 102.355987 102.922321 103.490716 104.061126 104.633500 D6 -137.699653 -137.131729 -136.561685 -135.989571 -135.415440 D7 103.622253 104.157020 104.692880 105.229805 105.767765 D8 -137.699808 -137.131874 -136.561817 -135.989686 -135.415537 D9 -17.755449 -17.185924 -16.614217 -16.040382 -15.464477 456 457 458 459 460 Eigenvalues -- -0.854603 -0.854567 -0.854532 -0.854499 -0.854467 R1 1.091593 1.091584 1.091575 1.091567 1.091559 R2 1.541003 1.541135 1.541262 1.541386 1.541505 R3 1.092142 1.092115 1.092087 1.092060 1.092033 R4 1.091232 1.091234 1.091237 1.091241 1.091245 R5 1.091593 1.091584 1.091575 1.091567 1.091559 R6 1.092141 1.092114 1.092087 1.092060 1.092033 R7 1.091232 1.091234 1.091237 1.091241 1.091245 A1 111.737837 111.740576 111.743202 111.745714 111.748113 A2 106.409572 106.429440 106.450008 106.471259 106.493178 A3 107.859840 107.831950 107.803575 107.774736 107.745457 A4 111.368569 111.385080 111.401686 111.418374 111.435126 A5 112.069254 112.061024 112.052447 112.043527 112.034271 A6 107.097186 107.094105 107.091193 107.088451 107.085881 A7 111.738125 111.740863 111.743485 111.745993 111.748385 A8 111.368593 111.385104 111.401710 111.418396 111.435146 A9 112.069303 112.061076 112.052501 112.043586 112.034334 A10 106.409192 106.429065 106.449641 106.470904 106.492836 A11 107.859806 107.831929 107.803566 107.774740 107.745474 A12 107.097207 107.094106 107.091173 107.088410 107.085820 D1 -132.500173 -132.000173 -131.500172 -131.000172 -130.500172 D2 -13.646330 -13.108254 -12.569277 -12.029428 -11.488736 D3 106.306534 106.846456 107.387320 107.929092 108.471737 D4 -13.646057 -13.107987 -12.569018 -12.029178 -11.488498 D5 105.207786 105.783931 106.361877 106.941566 107.522938 D6 -134.839350 -134.261358 -133.681526 -133.099914 -132.516589 D7 106.306731 106.846670 107.387550 107.929337 108.471997 D8 -134.839426 -134.261411 -133.681554 -133.099918 -132.516567 D9 -14.886562 -14.306701 -13.724957 -13.141399 -12.556094 461 462 463 464 465 Eigenvalues -- -0.854436 -0.854406 -0.854378 -0.854351 -0.854326 R1 1.091552 1.091545 1.091538 1.091532 1.091526 R2 1.541619 1.541729 1.541834 1.541934 1.542029 R3 1.092006 1.091979 1.091952 1.091925 1.091898 R4 1.091250 1.091256 1.091263 1.091270 1.091278 R5 1.091552 1.091545 1.091538 1.091532 1.091526 R6 1.092006 1.091979 1.091952 1.091925 1.091898 R7 1.091250 1.091256 1.091263 1.091270 1.091278 A1 111.750399 111.752573 111.754635 111.756588 111.758430 A2 106.515748 106.538950 106.562767 106.587178 106.612168 A3 107.715760 107.685669 107.655207 107.624398 107.593269 A4 111.451928 111.468763 111.485616 111.502472 111.519314 A5 112.024684 112.014773 112.004543 111.994004 111.983155 A6 107.083486 107.081266 107.079225 107.077360 107.075678 A7 111.750663 111.752827 111.754877 111.756816 111.758643 A8 111.451944 111.468776 111.485624 111.502474 111.519311 A9 112.024752 112.014846 112.004622 111.994090 111.983248 A10 106.515422 106.538643 106.562482 106.586917 106.611934 A11 107.715788 107.685707 107.655254 107.624452 107.593328 A12 107.083404 107.081164 107.079104 107.077222 107.075524 D1 -130.000172 -129.500172 -129.000171 -128.500171 -128.000171 D2 -10.947233 -10.404949 -9.861919 -9.318175 -8.773749 D3 109.015221 109.559507 110.104560 110.650340 111.196812 D4 -10.947007 -10.404739 -9.861724 -9.317999 -8.773592 D5 108.105932 108.690483 109.276528 109.863997 110.452830 D6 -131.931615 -131.345060 -130.756993 -130.167488 -129.576610 D7 109.015493 109.559789 110.104849 110.650632 111.197104 D8 -131.931568 -131.344989 -130.756898 -130.167372 -129.576474 D9 -11.969115 -11.380532 -10.790420 -10.198858 -9.605914 466 467 468 469 470 Eigenvalues -- -0.854302 -0.854280 -0.854258 -0.854239 -0.854221 R1 1.091521 1.091517 1.091512 1.091509 1.091506 R2 1.542119 1.542203 1.542283 1.542356 1.542425 R3 1.091871 1.091845 1.091819 1.091792 1.091767 R4 1.091287 1.091296 1.091307 1.091318 1.091329 R5 1.091521 1.091517 1.091512 1.091509 1.091505 R6 1.091871 1.091845 1.091818 1.091792 1.091766 R7 1.091287 1.091296 1.091307 1.091318 1.091329 A1 111.760164 111.761790 111.763310 111.764724 111.766034 A2 106.637715 106.663800 106.690401 106.717497 106.745067 A3 107.561843 107.530147 107.498207 107.466049 107.433699 A4 111.536128 111.552898 111.569608 111.586243 111.602788 A5 111.972007 111.960566 111.948841 111.936837 111.924564 A6 107.074178 107.072859 107.071724 107.070772 107.070003 A7 111.760360 111.761967 111.763467 111.764860 111.766148 A8 111.536119 111.552882 111.569585 111.586214 111.602753 A9 111.972107 111.960673 111.948954 111.936957 111.924690 A10 106.637510 106.663625 106.690258 106.717387 106.744990 A11 107.561905 107.530210 107.498268 107.466105 107.433749 A12 107.074010 107.072681 107.071537 107.070579 107.069807 D1 -127.500171 -127.000170 -126.500170 -126.000170 -125.500170 D2 -8.228676 -7.682992 -7.136732 -6.589933 -6.042632 D3 111.743935 112.291671 112.839977 113.388812 113.938134 D4 -8.228540 -7.682878 -7.136641 -6.589865 -6.042587 D5 111.042954 111.634301 112.226798 112.820373 113.414952 D6 -128.984434 -128.391037 -127.796494 -127.200883 -126.604282 D7 111.744223 112.291950 112.840245 113.389064 113.938368 D8 -128.984282 -128.390871 -127.796317 -127.200699 -126.604094 D9 -9.011671 -8.416209 -7.819609 -7.221954 -6.623328 471 472 473 474 475 Eigenvalues -- -0.854204 -0.854189 -0.854176 -0.854164 -0.854153 R1 1.091503 1.091501 1.091499 1.091498 1.091497 R2 1.542487 1.542544 1.542595 1.542640 1.542680 R3 1.091741 1.091716 1.091691 1.091666 1.091641 R4 1.091341 1.091355 1.091368 1.091383 1.091398 R5 1.091503 1.091500 1.091499 1.091498 1.091497 R6 1.091741 1.091715 1.091690 1.091665 1.091641 R7 1.091341 1.091354 1.091368 1.091383 1.091398 A1 111.767241 111.768345 111.769349 111.770254 111.771061 A2 106.773089 106.801539 106.830395 106.859633 106.889229 A3 107.401186 107.368537 107.335780 107.302943 107.270056 A4 111.619228 111.635548 111.651732 111.667766 111.683636 A5 111.912028 111.899239 111.886205 111.872934 111.859436 A6 107.069417 107.069014 107.068793 107.068754 107.068895 A7 111.767333 111.768415 111.769398 111.770282 111.771069 A8 111.619187 111.635502 111.651682 111.667713 111.683581 A9 111.912160 111.899376 111.886346 111.873079 111.859584 A10 106.773044 106.801526 106.830413 106.859679 106.889300 A11 107.401228 107.368569 107.335801 107.302952 107.270052 A12 107.069220 107.068819 107.068602 107.068569 107.068718 D1 -125.000170 -124.500169 -124.000169 -123.500169 -123.000169 D2 -5.494866 -4.946675 -4.398097 -3.849173 -3.299943 D3 114.487901 115.038067 115.588588 116.139418 116.690513 D4 -5.494844 -4.946675 -4.398119 -3.849214 -3.300002 D5 114.010460 114.606820 115.203954 115.801782 116.400224 D6 -126.006774 -125.408439 -124.809362 -124.209627 -123.609320 D7 114.488112 115.038253 115.588748 116.139551 116.690616 D8 -126.006585 -125.408252 -124.809180 -124.209453 -123.609158 D9 -6.023818 -5.423511 -4.822495 -4.220862 -3.618702 476 477 478 479 480 Eigenvalues -- -0.854145 -0.854138 -0.854132 -0.854128 -0.854126 R1 1.091497 1.091497 1.091498 1.091499 1.091501 R2 1.542713 1.542740 1.542762 1.542777 1.542786 R3 1.091617 1.091594 1.091570 1.091547 1.091525 R4 1.091414 1.091430 1.091447 1.091465 1.091483 R5 1.091497 1.091497 1.091497 1.091499 1.091500 R6 1.091617 1.091593 1.091570 1.091547 1.091524 R7 1.091413 1.091430 1.091447 1.091465 1.091483 A1 111.771770 111.772385 111.772905 111.773334 111.773671 A2 106.919157 106.949391 106.979907 107.010678 107.041676 A3 107.237149 107.204249 107.171388 107.138596 107.105901 A4 111.699326 111.714823 111.730113 111.745182 111.760017 A5 111.845721 111.831798 111.817678 111.803369 111.788884 A6 107.069215 107.069713 107.070387 107.071236 107.072257 A7 111.771760 111.772358 111.772864 111.773279 111.773606 A8 111.699270 111.714768 111.730059 111.745132 111.759972 A9 111.845871 111.831949 111.817829 111.803521 111.789035 A10 106.919251 106.949505 106.980035 107.010816 107.041820 A11 107.237131 107.204217 107.171341 107.138533 107.105824 A12 107.069048 107.069558 107.070245 107.071108 107.072145 D1 -122.500169 -122.000168 -121.500168 -121.000168 -120.500168 D2 -2.750448 -2.200731 -1.650833 -1.100798 -0.550668 D3 117.241825 117.793307 118.344913 118.896594 119.448303 D4 -2.750523 -2.200819 -1.650931 -1.100903 -0.550777 D5 116.999198 117.598619 118.198404 118.798468 119.398723 D6 -123.008529 -122.407343 -121.805850 -121.204141 -120.602305 D7 117.241899 117.793352 118.344929 118.896582 119.448264 D8 -123.008380 -122.407210 -121.805736 -121.204048 -120.602236 D9 -3.016107 -2.413172 -1.809990 -1.206656 -0.603264 481 482 483 484 485 Eigenvalues -- -0.854125 -0.854126 -0.854128 -0.854132 -0.854138 R1 1.091503 1.091506 1.091509 1.091513 1.091517 R2 1.542790 1.542787 1.542778 1.542763 1.542742 R3 1.091503 1.091482 1.091460 1.091440 1.091420 R4 1.091502 1.091522 1.091542 1.091562 1.091584 R5 1.091503 1.091505 1.091508 1.091512 1.091516 R6 1.091503 1.091481 1.091460 1.091440 1.091420 R7 1.091502 1.091521 1.091541 1.091562 1.091583 A1 111.773919 111.774078 111.774153 111.774142 111.774046 A2 107.072874 107.104245 107.135758 107.167394 107.199113 A3 107.073335 107.040927 107.008710 106.976703 106.944952 A4 111.774604 111.788931 111.802988 111.816761 111.830239 A5 111.774232 111.759425 111.744470 111.729389 111.714178 A6 107.073449 107.074810 107.076337 107.078025 107.079879 A7 111.773845 111.773998 111.774068 111.774054 111.773958 A8 111.774566 111.788902 111.802970 111.816755 111.830247 A9 111.774382 111.759573 111.744617 111.729533 111.714320 A10 107.073020 107.104388 107.135892 107.167516 107.199219 A11 107.073243 107.040820 107.008588 106.976566 106.944802 A12 107.073354 107.074732 107.076277 107.077984 107.079857 D1 -120.000168 -119.500168 -119.000168 -118.500167 -118.000167 D2 -0.000487 0.549702 1.099852 1.649931 2.199879 D3 119.999993 120.551616 121.103123 121.654474 122.205611 D4 -0.000596 0.549595 1.099751 1.649839 2.199798 D5 119.999085 120.599464 121.199771 121.799937 122.399844 D6 -120.000435 -119.398621 -118.796959 -118.195519 -117.594423 D7 119.999928 120.551526 121.103009 121.654339 122.205456 D8 -120.000391 -119.398604 -118.796971 -118.195563 -117.594498 D9 0.000089 0.603310 1.206299 1.808981 2.411235 486 487 488 489 490 Eigenvalues -- -0.854145 -0.854153 -0.854164 -0.854176 -0.854189 R1 1.091521 1.091527 1.091532 1.091538 1.091544 R2 1.542715 1.542682 1.542643 1.542598 1.542547 R3 1.091401 1.091382 1.091363 1.091346 1.091329 R4 1.091605 1.091627 1.091650 1.091673 1.091697 R5 1.091521 1.091526 1.091531 1.091537 1.091544 R6 1.091400 1.091381 1.091363 1.091346 1.091329 R7 1.091605 1.091627 1.091650 1.091673 1.091697 A1 111.773867 111.773611 111.773270 111.772854 111.772359 A2 107.230894 107.262703 107.294521 107.326308 107.358043 A3 106.913479 106.882308 106.851474 106.821002 106.790919 A4 111.843409 111.856269 111.868798 111.880997 111.892853 A5 111.698859 111.683439 111.667932 111.652350 111.636703 A6 107.081893 107.084061 107.086385 107.088859 107.091482 A7 111.773781 111.773528 111.773192 111.772782 111.772295 A8 111.843432 111.856308 111.868855 111.881072 111.892946 A9 111.698998 111.683574 111.668065 111.652480 111.636829 A10 107.230979 107.262764 107.294556 107.326314 107.358019 A11 106.913315 106.882132 106.851286 106.820803 106.790712 A12 107.081889 107.084075 107.086417 107.088907 107.091545 D1 -117.500167 -117.000167 -116.500167 -116.000167 -115.500167 D2 2.749659 3.299233 3.848553 4.397576 4.946263 D3 122.756493 123.307076 123.857314 124.407158 124.956570 D4 2.749593 3.299183 3.848522 4.397565 4.946273 D5 122.999420 123.598583 124.197242 124.795308 125.392703 D6 -116.993747 -116.393574 -115.793997 -115.195110 -114.596990 D7 122.756320 123.306887 123.857111 124.406944 124.956348 D8 -116.993854 -116.393714 -115.794169 -115.195313 -114.597223 D9 3.012980 3.614130 4.214591 4.814269 5.413084 491 492 493 494 495 Eigenvalues -- -0.854204 -0.854221 -0.854239 -0.854258 -0.854279 R1 1.091551 1.091558 1.091566 1.091574 1.091583 R2 1.542491 1.542429 1.542361 1.542288 1.542209 R3 1.091312 1.091297 1.091281 1.091267 1.091253 R4 1.091721 1.091745 1.091770 1.091795 1.091821 R5 1.091551 1.091558 1.091566 1.091574 1.091582 R6 1.091312 1.091296 1.091281 1.091267 1.091253 R7 1.091721 1.091745 1.091770 1.091795 1.091821 A1 111.771787 111.771143 111.770421 111.769625 111.768754 A2 107.389700 107.421241 107.452650 107.483897 107.514955 A3 106.761250 106.732027 106.703272 106.675009 106.647263 A4 111.904357 111.915508 111.926291 111.936703 111.946738 A5 111.621007 111.605265 111.589495 111.573710 111.557920 A6 107.094249 107.097159 107.100211 107.103399 107.106721 A7 111.771731 111.771098 111.770387 111.769602 111.768743 A8 111.904468 111.915637 111.926437 111.936865 111.946915 A9 111.621129 111.605383 111.589610 111.573820 111.558026 A10 107.389645 107.421154 107.452531 107.483746 107.514774 A11 106.761036 106.731808 106.703050 106.674788 106.647044 A12 107.094326 107.097247 107.100307 107.103501 107.106826 D1 -115.000167 -114.500166 -114.000166 -113.500166 -113.000166 D2 5.494575 6.042463 6.589894 7.136826 7.683222 D3 125.505508 126.053923 126.601780 127.149039 127.695661 D4 5.494607 6.042517 6.589969 7.136923 7.683338 D5 125.989348 126.585147 127.180030 127.773915 128.366727 D6 -113.999719 -113.403393 -112.808084 -112.213872 -111.620835 D7 125.505281 126.053694 126.601552 127.148816 127.695447 D8 -113.999978 -113.403676 -112.808387 -112.214191 -111.621165 D9 6.010955 6.607784 7.203499 7.798021 8.391274 496 497 498 499 500 Eigenvalues -- -0.854302 -0.854326 -0.854351 -0.854378 -0.854406 R1 1.091592 1.091601 1.091610 1.091620 1.091631 R2 1.542125 1.542035 1.541941 1.541841 1.541737 R3 1.091240 1.091228 1.091216 1.091205 1.091195 R4 1.091846 1.091873 1.091899 1.091925 1.091952 R5 1.091591 1.091601 1.091610 1.091620 1.091631 R6 1.091240 1.091228 1.091216 1.091205 1.091195 R7 1.091847 1.091873 1.091899 1.091925 1.091952 A1 111.767810 111.766793 111.765702 111.764537 111.763300 A2 107.545798 107.576402 107.606742 107.636794 107.666535 A3 106.620056 106.593410 106.567347 106.541888 106.517052 A4 111.956391 111.965657 111.974531 111.983010 111.991089 A5 111.542138 111.526375 111.510644 111.494958 111.479327 A6 107.110173 107.113752 107.117455 107.121278 107.125218 A7 111.767811 111.766806 111.765728 111.764576 111.763351 A8 111.956581 111.965858 111.974743 111.983229 111.991315 A9 111.542239 111.526472 111.510737 111.495045 111.479409 A10 107.545589 107.576167 107.606484 107.636515 107.666238 A11 106.619843 106.593205 106.567153 106.541707 106.516886 A12 107.110278 107.113854 107.117551 107.121365 107.125293 D1 -112.500166 -112.000166 -111.500166 -111.000166 -110.500166 D2 8.229044 8.774255 9.318821 9.862705 10.405874 D3 128.241609 128.786848 129.331343 129.875061 130.417970 D4 8.229178 8.774406 9.318986 9.862882 10.406061 D5 128.958388 129.548828 130.137972 130.725752 131.312100 D6 -111.029047 -110.438580 -109.849506 -109.261891 -108.675803 D7 128.241408 128.786662 129.331176 129.874916 130.417849 D8 -111.029382 -110.438916 -109.849837 -109.262214 -108.676111 D9 8.983183 9.573676 10.162685 10.750143 11.335986 501 502 503 504 505 Eigenvalues -- -0.854436 -0.854466 -0.854498 -0.854532 -0.854566 R1 1.091642 1.091653 1.091664 1.091676 1.091688 R2 1.541628 1.541514 1.541395 1.541272 1.541145 R3 1.091185 1.091176 1.091168 1.091161 1.091154 R4 1.091979 1.092006 1.092033 1.092061 1.092088 R5 1.091642 1.091653 1.091664 1.091676 1.091688 R6 1.091185 1.091176 1.091168 1.091161 1.091154 R7 1.091979 1.092006 1.092033 1.092061 1.092088 A1 111.761989 111.760604 111.759145 111.757612 111.756004 A2 107.695942 107.724992 107.753665 107.781938 107.809792 A3 106.492859 106.469326 106.446473 106.424315 106.402870 A4 111.998767 112.006039 112.012903 112.019358 112.025402 A5 111.463764 111.448281 111.432890 111.417603 111.402432 A6 107.129271 107.133433 107.137700 107.142069 107.146535 A7 111.762051 111.760677 111.759228 111.757703 111.756101 A8 111.998998 112.006273 112.013140 112.019596 112.025640 A9 111.463842 111.448354 111.432958 111.417666 111.402489 A10 107.695630 107.724669 107.753333 107.781601 107.809451 A11 106.492709 106.469194 106.446358 106.424219 106.402792 A12 107.129332 107.133478 107.137729 107.142080 107.146529 D1 -110.000166 -109.500166 -109.000166 -108.500166 -108.000166 D2 10.948295 11.489935 12.030765 12.570752 13.109867 D3 130.960041 131.501241 132.041545 132.580922 133.119348 D4 10.948489 11.490135 12.030967 12.570954 13.110068 D5 131.896949 132.480236 133.061897 133.641872 134.220100 D6 -108.091305 -107.508458 -106.927323 -106.347958 -105.770419 D7 130.959944 131.501171 132.041500 132.580903 133.119353 D8 -108.091595 -107.508728 -106.927569 -106.348179 -105.770614 D9 11.920151 12.502578 13.083211 13.661991 14.238867 506 507 508 509 510 Eigenvalues -- -0.854602 -0.854639 -0.854677 -0.854717 -0.854757 R1 1.091700 1.091713 1.091726 1.091739 1.091753 R2 1.541014 1.540878 1.540739 1.540596 1.540449 R3 1.091148 1.091142 1.091138 1.091134 1.091131 R4 1.092115 1.092143 1.092170 1.092198 1.092225 R5 1.091701 1.091713 1.091726 1.091739 1.091753 R6 1.091148 1.091143 1.091138 1.091134 1.091131 R7 1.092115 1.092143 1.092170 1.092197 1.092225 A1 111.754321 111.752562 111.750726 111.748813 111.746823 A2 107.837205 107.864158 107.890632 107.916607 107.942066 A3 106.382152 106.362178 106.342961 106.324515 106.306852 A4 112.031033 112.036251 112.041055 112.045446 112.049424 A5 111.387388 111.372483 111.357728 111.343136 111.328716 A6 107.151094 107.155743 107.160476 107.165291 107.170182 A7 111.754423 111.752668 111.750834 111.748921 111.746928 A8 112.031271 112.036488 112.041292 112.045681 112.049657 A9 111.387440 111.372530 111.357771 111.343174 111.328750 A10 107.836865 107.863820 107.890299 107.916281 107.941748 A11 106.382092 106.362134 106.342932 106.324500 106.306850 A12 107.151071 107.155703 107.160421 107.165222 107.170101 D1 -107.500165 -107.000165 -106.500165 -106.000165 -105.500165 D2 13.648081 14.185366 14.721695 15.257041 15.791379 D3 133.656796 134.193241 134.728659 135.263028 135.796325 D4 13.648278 14.185558 14.721880 15.257219 15.791548 D5 134.796525 135.371090 135.943741 136.514425 137.083092 D6 -105.194761 -104.621036 -104.049295 -103.479588 -102.911961 D7 133.656823 134.193288 134.728723 135.263106 135.796415 D8 -105.194930 -104.621180 -104.049416 -103.479687 -102.912041 D9 14.813784 15.386694 15.957548 16.526299 17.092905 511 512 513 514 515 Eigenvalues -- -0.854799 -0.854841 -0.854884 -0.854929 -0.854974 R1 1.091766 1.091780 1.091794 1.091809 1.091823 R2 1.540300 1.540146 1.539990 1.539831 1.539669 R3 1.091128 1.091127 1.091126 1.091125 1.091126 R4 1.092252 1.092279 1.092306 1.092333 1.092360 R5 1.091766 1.091780 1.091794 1.091809 1.091823 R6 1.091129 1.091127 1.091126 1.091126 1.091126 R7 1.092252 1.092279 1.092306 1.092333 1.092359 A1 111.744754 111.742606 111.740377 111.738067 111.735676 A2 107.966991 107.991365 108.015172 108.038395 108.061020 A3 106.289985 106.273924 106.258680 106.244261 106.230675 A4 112.052989 112.056143 112.058887 112.061224 112.063156 A5 111.314481 111.300442 111.286609 111.272992 111.259602 A6 107.175145 107.180177 107.185273 107.190430 107.195643 A7 111.744855 111.742701 111.740464 111.738145 111.735742 A8 112.053220 112.056373 112.059115 112.061450 112.063379 A9 111.314510 111.300466 111.286628 111.273007 111.259613 A10 107.966683 107.991067 108.014886 108.038121 108.060759 A11 106.289993 106.273941 106.258704 106.244291 106.230709 A12 107.175056 107.180082 107.185175 107.190331 107.195547 D1 -105.000165 -104.500165 -104.000165 -103.500165 -103.000165 D2 16.324684 16.856933 17.388105 17.918177 18.447132 D3 136.328531 136.859626 137.389591 137.918410 138.446067 D4 16.324845 16.857086 17.388249 17.918315 18.447263 D5 137.649694 138.214184 138.776519 139.336658 139.894561 D6 -102.346459 -101.783123 -101.221995 -100.663110 -100.106505 D7 136.328628 136.859726 137.389692 137.918508 138.446160 D8 -102.346523 -101.783176 -101.222038 -100.663149 -100.106542 D9 17.657324 18.219517 18.779448 19.337083 19.892393 516 517 518 519 520 Eigenvalues -- -0.855020 -0.855067 -0.855115 -0.855163 -0.855213 R1 1.091838 1.091853 1.091868 1.091883 1.091898 R2 1.539504 1.539337 1.539168 1.538997 1.538823 R3 1.091127 1.091129 1.091131 1.091134 1.091138 R4 1.092386 1.092412 1.092438 1.092464 1.092489 R5 1.091838 1.091853 1.091868 1.091883 1.091898 R6 1.091127 1.091129 1.091131 1.091135 1.091138 R7 1.092386 1.092412 1.092438 1.092464 1.092489 A1 111.733201 111.730642 111.727999 111.725271 111.722456 A2 108.083033 108.104420 108.125169 108.145268 108.164706 A3 106.217930 106.206031 106.194982 106.184788 106.175451 A4 112.064686 112.065817 112.066552 112.066896 112.066852 A5 111.246450 111.233544 111.220894 111.208510 111.196401 A6 107.200909 107.206224 107.211585 107.216988 107.222429 A7 111.733254 111.730682 111.728024 111.725280 111.722449 A8 112.064907 112.066034 112.066766 112.067106 112.067059 A9 111.246456 111.233545 111.220891 111.208502 111.196386 A10 108.082784 108.104184 108.124946 108.145056 108.164505 A11 106.217966 106.206069 106.195021 106.184827 106.175491 A12 107.200819 107.206143 107.211515 107.216932 107.222391 D1 -102.500165 -102.000165 -101.500165 -101.000165 -100.500165 D2 18.974951 19.501616 20.027113 20.551427 21.074546 D3 138.972549 139.497843 140.021938 140.544825 141.066495 D4 18.975076 19.501737 20.027231 20.551544 21.074663 D5 140.450192 141.003519 141.554510 142.103137 142.649374 D6 -99.552209 -99.000254 -98.450665 -97.903465 -97.358676 D7 138.972634 139.497918 140.022002 140.544875 141.066531 D8 -99.552249 -99.000300 -98.450720 -97.903532 -97.358758 D9 20.445349 20.995927 21.544106 22.089866 22.633192 521 522 523 524 525 Eigenvalues -- -0.855263 -0.855313 -0.855365 -0.855416 -0.855469 R1 1.091913 1.091929 1.091944 1.091960 1.091975 R2 1.538648 1.538471 1.538292 1.538112 1.537931 R3 1.091143 1.091148 1.091154 1.091160 1.091167 R4 1.092514 1.092539 1.092563 1.092587 1.092611 R5 1.091913 1.091929 1.091944 1.091960 1.091975 R6 1.091143 1.091148 1.091154 1.091160 1.091167 R7 1.092514 1.092539 1.092563 1.092587 1.092610 A1 111.719553 111.716563 111.713484 111.710316 111.707059 A2 108.183472 108.201557 108.218952 108.235649 108.251639 A3 106.166974 106.159357 106.152600 106.146703 106.141665 A4 112.066425 112.065619 112.064440 112.062892 112.060981 A5 111.184575 111.173041 111.161807 111.150880 111.140268 A6 107.227907 107.233416 107.238955 107.244520 107.250108 A7 111.719531 111.716525 111.713430 111.710247 111.706976 A8 112.066627 112.065817 112.064633 112.063080 112.061163 A9 111.184554 111.173012 111.161770 111.150833 111.140211 A10 108.183281 108.201375 108.218778 108.235482 108.251478 A11 106.167014 106.159397 106.152641 106.146746 106.141710 A12 107.227887 107.233417 107.238978 107.244566 107.250177 D1 -100.000165 -99.500165 -99.000165 -98.500165 -98.000166 D2 21.596457 22.117152 22.636620 23.154854 23.671847 D3 141.586941 142.106158 142.624141 143.140887 143.656393 D4 21.596576 22.117274 22.636746 23.154985 23.671984 D5 143.193199 143.734591 144.273531 144.810004 145.343996 D6 -96.816317 -96.276403 -95.738947 -95.203962 -94.671457 D7 141.586963 142.106165 142.624133 143.140865 143.656358 D8 -96.816415 -96.276518 -95.739081 -95.204116 -94.671630 D9 23.174069 23.712489 24.248440 24.781918 25.312917 526 527 528 529 530 Eigenvalues -- -0.855521 -0.855575 -0.855628 -0.855682 -0.855737 R1 1.091991 1.092007 1.092022 1.092038 1.092054 R2 1.537749 1.537566 1.537382 1.537198 1.537013 R3 1.091175 1.091183 1.091192 1.091202 1.091212 R4 1.092634 1.092657 1.092679 1.092701 1.092722 R5 1.091991 1.092007 1.092022 1.092038 1.092054 R6 1.091175 1.091183 1.091192 1.091202 1.091212 R7 1.092633 1.092656 1.092678 1.092700 1.092721 A1 111.703711 111.700273 111.696745 111.693127 111.689419 A2 108.266916 108.281474 108.295306 108.308407 108.320772 A3 106.137484 106.134157 106.131681 106.130053 106.129269 A4 112.058712 112.056090 112.053121 112.049811 112.046167 A5 111.129979 111.120018 111.110393 111.101109 111.092172 A6 107.255716 107.261340 107.266978 107.272626 107.278282 A7 111.703615 111.700165 111.696626 111.692998 111.689281 A8 112.058888 112.056261 112.053288 112.049974 112.046326 A9 111.129909 111.119935 111.110296 111.100996 111.092043 A10 108.266760 108.281322 108.295157 108.308260 108.320626 A11 106.137532 106.134209 106.131739 106.130117 106.129340 A12 107.255809 107.261458 107.267120 107.272792 107.278471 D1 -97.500166 -97.000166 -96.500166 -96.000166 -95.500166 D2 24.187593 24.702088 25.215328 25.727311 26.238034 D3 144.170659 144.683682 145.195466 145.706009 146.215315 D4 24.187737 24.702240 25.215487 25.727477 26.238208 D5 145.875496 146.404493 146.930981 147.454953 147.976407 D6 -94.141439 -93.613912 -93.088882 -92.566348 -92.046311 D7 144.170611 144.683624 145.195397 145.705931 146.215230 D8 -94.141630 -93.614122 -93.089109 -92.566592 -92.046571 D9 25.841435 26.367472 26.891028 27.412106 27.930711 531 532 533 534 535 Eigenvalues -- -0.855792 -0.855846 -0.855902 -0.855957 -0.856012 R1 1.092070 1.092085 1.092101 1.092117 1.092132 R2 1.536828 1.536642 1.536457 1.536271 1.536086 R3 1.091223 1.091234 1.091246 1.091258 1.091271 R4 1.092743 1.092763 1.092783 1.092802 1.092820 R5 1.092070 1.092085 1.092101 1.092117 1.092132 R6 1.091222 1.091234 1.091245 1.091258 1.091271 R7 1.092742 1.092762 1.092781 1.092800 1.092819 A1 111.685621 111.681733 111.677758 111.673694 111.669544 A2 108.332397 108.343278 108.353412 108.362797 108.371429 A3 106.129323 106.130211 106.131926 106.134463 106.137814 A4 112.042194 112.037898 112.033287 112.028367 112.023145 A5 111.083588 111.075361 111.067497 111.059999 111.052871 A6 107.283941 107.289601 107.295258 107.300909 107.306551 A7 111.685475 111.681580 111.677597 111.673527 111.669370 A8 112.042350 112.038052 112.033439 112.028517 112.023294 A9 111.083441 111.075197 111.067314 111.059797 111.052652 A10 108.332252 108.343134 108.353269 108.362654 108.371288 A11 106.129401 106.130297 106.132022 106.134567 106.137927 A12 107.284152 107.289833 107.295510 107.301180 107.306839 D1 -95.000166 -94.500166 -94.000166 -93.500166 -93.000166 D2 26.747497 27.255701 27.762646 28.268335 28.772772 D3 146.723387 147.230229 147.735845 148.240241 148.743423 D4 26.747678 27.255888 27.762839 28.268533 28.772973 D5 148.495341 149.011755 149.525651 150.037034 150.545911 D6 -91.528769 -91.013717 -90.501150 -89.991060 -89.483438 D7 146.723294 147.230130 147.735740 148.240130 148.743307 D8 -91.529043 -91.014004 -90.501448 -89.991368 -89.483755 D9 28.446848 28.960524 29.471751 29.980537 30.486896 536 537 538 539 540 Eigenvalues -- -0.856068 -0.856124 -0.856179 -0.856235 -0.856290 R1 1.092148 1.092163 1.092179 1.092194 1.092209 R2 1.535901 1.535717 1.535533 1.535350 1.535167 R3 1.091284 1.091298 1.091312 1.091327 1.091343 R4 1.092838 1.092856 1.092873 1.092889 1.092904 R5 1.092148 1.092163 1.092179 1.092194 1.092209 R6 1.091284 1.091298 1.091312 1.091327 1.091342 R7 1.092837 1.092854 1.092871 1.092887 1.092903 A1 111.665308 111.660987 111.656584 111.652098 111.647533 A2 108.379308 108.386432 108.392802 108.398417 108.403279 A3 106.141971 106.146927 106.152673 106.159199 106.166496 A4 112.017627 112.011820 112.005732 111.999370 111.992741 A5 111.046118 111.039742 111.033746 111.028132 111.022904 A6 107.312180 107.317794 107.323389 107.328961 107.334509 A7 111.665127 111.660799 111.656387 111.651893 111.647318 A8 112.017775 112.011968 112.005880 111.999518 111.992889 A9 111.045880 111.039487 111.033475 111.027847 111.022606 A10 108.379169 108.386297 108.392672 108.398293 108.403162 A11 106.142094 106.147059 106.152814 106.159348 106.166653 A12 107.312484 107.318111 107.323718 107.329301 107.334858 D1 -92.500166 -92.000166 -91.500166 -91.000166 -90.500166 D2 29.275959 29.777903 30.278610 30.778086 31.276338 D3 149.245398 149.746175 150.245761 150.744168 151.241404 D4 29.276163 29.778108 30.278814 30.778288 31.276538 D5 151.052288 151.556178 152.057590 152.556540 153.053043 D6 -88.978273 -88.475551 -87.975258 -87.477378 -86.981891 D7 149.245278 149.746050 150.245633 150.744034 151.241265 D8 -88.978596 -88.475880 -87.975591 -87.477714 -86.982230 D9 30.990842 31.492391 31.991560 32.488368 32.982835 541 542 543 544 545 Eigenvalues -- -0.856346 -0.856401 -0.856456 -0.856511 -0.856566 R1 1.092224 1.092239 1.092254 1.092269 1.092283 R2 1.534986 1.534806 1.534627 1.534449 1.534273 R3 1.091358 1.091375 1.091391 1.091408 1.091426 R4 1.092919 1.092934 1.092947 1.092960 1.092973 R5 1.092224 1.092239 1.092254 1.092269 1.092283 R6 1.091358 1.091374 1.091391 1.091408 1.091426 R7 1.092918 1.092932 1.092946 1.092959 1.092971 A1 111.642889 111.638169 111.633375 111.628508 111.623572 A2 108.407387 108.410745 108.413355 108.415218 108.416340 A3 106.174553 106.183360 106.192904 106.203176 106.214161 A4 111.985852 111.978709 111.971321 111.963695 111.955837 A5 111.018063 111.013612 111.009550 111.005880 111.002603 A6 107.340028 107.345516 107.350969 107.356385 107.361760 A7 111.642664 111.637933 111.633127 111.628248 111.623298 A8 111.985999 111.978856 111.971468 111.963840 111.955981 A9 111.017753 111.013291 111.009221 111.005544 111.002262 A10 108.407280 108.410648 108.413269 108.415145 108.416280 A11 106.174717 106.183530 106.193080 106.203356 106.214345 A12 107.340384 107.345878 107.351336 107.356756 107.362136 D1 -90.000167 -89.500167 -89.000167 -88.500167 -88.000167 D2 31.773377 32.269210 32.763848 33.257303 33.749584 D3 151.737480 152.232410 152.726204 153.218875 153.710437 D4 31.773573 32.269401 32.764033 33.257481 33.749755 D5 153.547116 154.038777 154.528048 155.014950 155.499506 D6 -86.488780 -85.998023 -85.509596 -85.023478 -84.539641 D7 151.737337 152.232260 152.726048 153.218712 153.710267 D8 -86.489120 -85.998363 -85.509937 -85.023818 -84.539982 D9 33.474984 33.964837 34.452418 34.937754 35.420871 546 547 548 549 550 Eigenvalues -- -0.856620 -0.856674 -0.856728 -0.856782 -0.856835 R1 1.092298 1.092312 1.092326 1.092340 1.092354 R2 1.534098 1.533924 1.533753 1.533583 1.533415 R3 1.091444 1.091462 1.091481 1.091500 1.091519 R4 1.092984 1.092996 1.093006 1.093016 1.093025 R5 1.092298 1.092312 1.092326 1.092340 1.092354 R6 1.091444 1.091462 1.091481 1.091500 1.091519 R7 1.092983 1.092994 1.093004 1.093014 1.093023 A1 111.618568 111.613499 111.608368 111.603179 111.597932 A2 108.416722 108.416369 108.415285 108.413476 108.410945 A3 106.225849 106.238226 106.251280 106.264996 106.279363 A4 111.947755 111.939456 111.930947 111.922234 111.913326 A5 110.999718 110.997227 110.995129 110.993424 110.992112 A6 107.367092 107.372378 107.377615 107.382800 107.387931 A7 111.618281 111.613199 111.608054 111.602850 111.597591 A8 111.947898 111.939598 111.931088 111.922375 111.913466 A9 110.999373 110.996879 110.994779 110.993073 110.991759 A10 108.416676 108.416338 108.415269 108.413474 108.410958 A11 106.226035 106.238414 106.251468 106.265184 106.279548 A12 107.367471 107.372760 107.378000 107.383188 107.388321 D1 -87.500167 -87.000167 -86.500167 -86.000167 -85.500168 D2 34.240705 34.730679 35.219518 35.707238 36.193851 D3 154.200904 154.690289 155.178608 155.665874 156.152105 D4 34.240868 34.730833 35.219664 35.707375 36.193981 D5 155.981741 156.461680 156.939350 157.414780 157.887999 D6 -84.058061 -83.578710 -83.101561 -82.626583 -82.153747 D7 154.200725 154.690101 155.178410 155.665666 156.151884 D8 -84.058403 -83.579053 -83.101905 -82.626929 -82.154097 D9 35.901796 36.380557 36.857185 37.331707 37.804156 551 552 553 554 555 Eigenvalues -- -0.856887 -0.856939 -0.856991 -0.857042 -0.857092 R1 1.092367 1.092381 1.092394 1.092407 1.092420 R2 1.533249 1.533085 1.532923 1.532764 1.532606 R3 1.091539 1.091559 1.091579 1.091600 1.091621 R4 1.093033 1.093041 1.093048 1.093054 1.093060 R5 1.092367 1.092381 1.092394 1.092407 1.092419 R6 1.091539 1.091559 1.091579 1.091600 1.091621 R7 1.093032 1.093040 1.093047 1.093053 1.093059 A1 111.592633 111.587285 111.581890 111.576452 111.570975 A2 108.407699 108.403743 108.399083 108.393725 108.387675 A3 106.294366 106.309992 106.326226 106.343055 106.360464 A4 111.904230 111.894951 111.885498 111.875877 111.866096 A5 110.991190 110.990658 110.990515 110.990758 110.991384 A6 107.393004 107.398017 107.402968 107.407853 107.412670 A7 111.592279 111.586917 111.581510 111.576061 111.570573 A8 111.904369 111.895091 111.885640 111.876021 111.866242 A9 110.990838 110.990306 110.990164 110.990407 110.991035 A10 108.407725 108.403782 108.399133 108.393786 108.387747 A11 106.294549 106.310170 106.326400 106.343224 106.360627 A12 107.393398 107.398415 107.403369 107.408257 107.413078 D1 -85.000168 -84.500168 -84.000168 -83.500168 -83.000168 D2 36.679374 37.163822 37.647211 38.129558 38.610879 D3 156.637314 157.121518 157.604733 158.086975 158.568260 D4 36.679495 37.163935 37.647317 38.129656 38.610970 D5 158.359037 158.827925 159.294696 159.759382 160.222017 D6 -81.683023 -81.214379 -80.747783 -80.283201 -79.820602 D7 156.637081 157.121272 157.604474 158.086702 158.567973 D8 -81.683377 -81.214738 -80.748147 -80.283573 -79.820980 D9 38.274563 38.742958 39.209374 39.673844 40.136402 556 557 558 559 560 Eigenvalues -- -0.857142 -0.857191 -0.857240 -0.857287 -0.857335 R1 1.092432 1.092444 1.092456 1.092468 1.092480 R2 1.532451 1.532299 1.532149 1.532001 1.531857 R3 1.091642 1.091663 1.091685 1.091707 1.091729 R4 1.093065 1.093070 1.093073 1.093076 1.093079 R5 1.092432 1.092444 1.092456 1.092468 1.092479 R6 1.091642 1.091664 1.091685 1.091707 1.091729 R7 1.093064 1.093068 1.093072 1.093075 1.093078 A1 111.565463 111.559920 111.554349 111.548754 111.543140 A2 108.380941 108.373528 108.365445 108.356698 108.347296 A3 106.378440 106.396967 106.416032 106.435619 106.455714 A4 111.856161 111.846080 111.835859 111.825506 111.815028 A5 110.992393 110.993779 110.995542 110.997676 111.000179 A6 107.417417 107.422091 107.426690 107.431211 107.435652 A7 111.565050 111.559497 111.553916 111.548313 111.542691 A8 111.856311 111.846234 111.836018 111.825670 111.815197 A9 110.992045 110.993433 110.995198 110.997336 110.999842 A10 108.381021 108.373618 108.365543 108.356804 108.347410 A11 106.378596 106.397116 106.416174 106.435753 106.455841 A12 107.417828 107.422504 107.427104 107.431625 107.436065 D1 -82.500168 -82.000169 -81.500169 -81.000169 -80.500169 D2 39.091192 39.570515 40.048867 40.526265 41.002729 D3 159.048607 159.528030 160.006549 160.484180 160.960942 D4 39.091276 39.570592 40.048936 40.526326 41.002782 D5 160.682636 161.141276 161.597971 162.052760 162.505680 D6 -79.359949 -78.901209 -78.444346 -77.989325 -77.536107 D7 159.048306 159.527715 160.006220 160.483838 160.960586 D8 -79.360334 -78.901601 -78.444744 -77.989728 -77.536516 D9 40.597081 41.055914 41.512938 41.968187 42.421697 561 562 563 564 565 Eigenvalues -- -0.857381 -0.857426 -0.857471 -0.857515 -0.857558 R1 1.092491 1.092502 1.092513 1.092523 1.092533 R2 1.531715 1.531575 1.531439 1.531305 1.531175 R3 1.091752 1.091774 1.091797 1.091820 1.091843 R4 1.093081 1.093082 1.093082 1.093082 1.093081 R5 1.092491 1.092502 1.092512 1.092523 1.092533 R6 1.091752 1.091774 1.091797 1.091820 1.091843 R7 1.093080 1.093081 1.093081 1.093081 1.093080 A1 111.537511 111.531870 111.526223 111.520574 111.514927 A2 108.337247 108.326558 108.315239 108.303298 108.290745 A3 106.476302 106.497367 106.518895 106.540870 106.563277 A4 111.804431 111.793722 111.782908 111.771996 111.760992 A5 111.003047 111.006276 111.009862 111.013801 111.018087 A6 107.440011 107.444285 107.448471 107.452569 107.456575 A7 111.537054 111.531406 111.525753 111.520098 111.514446 A8 111.804605 111.793902 111.783094 111.772186 111.761186 A9 111.002715 111.005949 111.009541 111.013487 111.017781 A10 108.337368 108.326688 108.315377 108.303445 108.290901 A11 106.476421 106.497478 106.518999 106.540967 106.563366 A12 107.440420 107.444690 107.448870 107.452959 107.456955 D1 -80.000169 -79.500169 -79.000170 -78.500170 -78.000170 D2 41.478278 41.952932 42.426711 42.899635 43.371725 D3 161.436851 161.911926 162.386186 162.859650 163.332336 D4 41.478322 41.952967 42.426736 42.899649 43.371727 D5 162.956770 163.406069 163.853617 164.299454 164.743621 D6 -77.084658 -76.634937 -76.186908 -75.740532 -75.295768 D7 161.436484 161.911548 162.385799 162.859254 163.331932 D8 -77.085069 -76.635350 -76.187321 -75.740942 -75.296173 D9 42.873504 43.323644 43.772155 44.219073 44.664438 566 567 568 569 570 Eigenvalues -- -0.857600 -0.857641 -0.857682 -0.857721 -0.857760 R1 1.092543 1.092553 1.092562 1.092571 1.092580 R2 1.531047 1.530923 1.530801 1.530683 1.530568 R3 1.091867 1.091890 1.091914 1.091937 1.091961 R4 1.093079 1.093077 1.093075 1.093071 1.093067 R5 1.092543 1.092553 1.092562 1.092571 1.092580 R6 1.091867 1.091890 1.091914 1.091937 1.091961 R7 1.093079 1.093077 1.093074 1.093071 1.093067 A1 111.509286 111.503657 111.498044 111.492452 111.486885 A2 108.277588 108.263838 108.249505 108.234599 108.219130 A3 106.586100 106.609323 106.632931 106.656907 106.681236 A4 111.749902 111.738734 111.727493 111.716186 111.704818 A5 111.022718 111.027687 111.032991 111.038623 111.044579 A6 107.460487 107.464304 107.468022 107.471641 107.475157 A7 111.508802 111.503170 111.497555 111.491962 111.486396 A8 111.750101 111.738935 111.727697 111.716391 111.705024 A9 111.022420 111.027399 111.032711 111.038354 111.044320 A10 108.277754 108.264014 108.249690 108.234794 108.219334 A11 106.586182 106.609399 106.633001 106.656971 106.681295 A12 107.460856 107.464659 107.468364 107.471967 107.475467 D1 -77.500170 -77.000170 -76.500170 -76.000171 -75.500171 D2 43.843000 44.313483 44.783195 45.252158 45.720392 D3 163.804263 164.275450 164.745918 165.215686 165.684773 D4 43.842990 44.313461 44.783159 45.252109 45.720330 D5 165.186160 165.627114 166.066525 166.504437 166.940892 D6 -74.852577 -74.410919 -73.970752 -73.532035 -73.094726 D7 163.803853 164.275037 164.745502 165.215268 165.684355 D8 -74.852976 -74.411309 -73.971132 -73.532404 -73.095082 D9 45.108286 45.550658 45.991590 46.431124 46.869299 571 572 573 574 575 Eigenvalues -- -0.857797 -0.857833 -0.857869 -0.857903 -0.857936 R1 1.092589 1.092597 1.092605 1.092612 1.092619 R2 1.530456 1.530347 1.530242 1.530140 1.530042 R3 1.091985 1.092009 1.092033 1.092057 1.092082 R4 1.093063 1.093057 1.093052 1.093045 1.093038 R5 1.092588 1.092596 1.092604 1.092612 1.092619 R6 1.091985 1.092009 1.092033 1.092057 1.092081 R7 1.093062 1.093057 1.093051 1.093045 1.093038 A1 111.481348 111.475848 111.470387 111.464973 111.459609 A2 108.203109 108.186548 108.169456 108.151846 108.133729 A3 106.705902 106.730888 106.756179 106.781758 106.807610 A4 111.693396 111.681926 111.670413 111.658865 111.647286 A5 111.050854 111.057441 111.064335 111.071529 111.079019 A6 107.478569 107.481875 107.485072 107.488160 107.491135 A7 111.480862 111.475366 111.469911 111.464504 111.459150 A8 111.693602 111.682131 111.670617 111.659067 111.647486 A9 111.050604 111.057200 111.064102 111.071305 111.078802 A10 108.203322 108.186767 108.169682 108.152076 108.133962 A11 106.705956 106.730937 106.756223 106.781798 106.807646 A12 107.478863 107.482153 107.485335 107.488408 107.491369 D1 -75.000171 -74.500171 -74.000171 -73.500172 -73.000172 D2 46.187921 46.654766 47.120950 47.586496 48.051426 D3 166.153200 166.620987 167.088154 167.554722 168.020710 D4 46.187846 46.654679 47.120852 47.586387 48.051309 D5 167.375937 167.809615 168.241973 168.673055 169.102907 D6 -72.658783 -72.224163 -71.790823 -71.358719 -70.927809 D7 166.152783 166.620573 167.087743 167.554315 168.020309 D8 -72.659125 -72.224490 -71.791136 -71.359017 -70.928093 D9 47.306155 47.741731 48.176069 48.609209 49.041191 576 577 578 579 580 Eigenvalues -- -0.857968 -0.857999 -0.858029 -0.858058 -0.858085 R1 1.092626 1.092633 1.092639 1.092645 1.092650 R2 1.529947 1.529855 1.529767 1.529683 1.529602 R3 1.092106 1.092130 1.092154 1.092178 1.092203 R4 1.093031 1.093023 1.093014 1.093005 1.092995 R5 1.092626 1.092632 1.092638 1.092644 1.092650 R6 1.092106 1.092130 1.092154 1.092178 1.092202 R7 1.093030 1.093022 1.093014 1.093005 1.092995 A1 111.454301 111.449054 111.443874 111.438766 111.433734 A2 108.115116 108.096020 108.076451 108.056423 108.035946 A3 106.833718 106.860066 106.886639 106.913421 106.940395 A4 111.635683 111.624061 111.612426 111.600785 111.589142 A5 111.086796 111.094855 111.103188 111.111789 111.120651 A6 107.493997 107.496743 107.499371 107.501881 107.504270 A7 111.453853 111.448619 111.443453 111.438360 111.433345 A8 111.635880 111.624255 111.612618 111.600973 111.589327 A9 111.086585 111.094650 111.102988 111.111593 111.120459 A10 108.115350 108.096253 108.076682 108.056648 108.036164 A11 106.833750 106.860095 106.886664 106.913442 106.940414 A12 107.494218 107.496952 107.499570 107.502070 107.504451 D1 -72.500172 -72.000172 -71.500172 -71.000172 -70.500173 D2 48.515765 48.979534 49.442758 49.905459 50.367661 D3 168.486140 168.951031 169.415405 169.879281 170.342680 D4 48.515640 48.979404 49.442623 49.905322 50.367524 D5 169.531577 169.959110 170.385554 170.810954 171.235358 D6 -70.498048 -70.069393 -69.641799 -69.215224 -68.789623 D7 168.485745 168.950644 169.415026 169.878911 170.342319 D8 -70.498318 -70.069650 -69.642044 -69.215458 -68.789847 D9 49.472057 49.901847 50.330603 50.758364 51.185173 581 582 583 584 585 Eigenvalues -- -0.858111 -0.858137 -0.858161 -0.858183 -0.858205 R1 1.092655 1.092660 1.092665 1.092669 1.092673 R2 1.529524 1.529450 1.529380 1.529314 1.529251 R3 1.092227 1.092251 1.092275 1.092299 1.092323 R4 1.092985 1.092974 1.092963 1.092951 1.092939 R5 1.092655 1.092660 1.092664 1.092669 1.092672 R6 1.092226 1.092251 1.092275 1.092299 1.092323 R7 1.092985 1.092974 1.092963 1.092951 1.092939 A1 111.428784 111.423921 111.419151 111.414477 111.409906 A2 108.015033 107.993696 107.971947 107.949798 107.927262 A3 106.967547 106.994861 107.022322 107.049914 107.077621 A4 111.577504 111.565876 111.554264 111.542674 111.531110 A5 111.129767 111.139128 111.148729 111.158561 111.168618 A6 107.506537 107.508681 107.510700 107.512594 107.514360 A7 111.428413 111.423569 111.418817 111.414163 111.409610 A8 111.577686 111.566055 111.554439 111.542845 111.531278 A9 111.129578 111.138942 111.148546 111.158382 111.168443 A10 108.015243 107.993896 107.972135 107.949974 107.927424 A11 106.967563 106.994875 107.022333 107.049923 107.077629 A12 107.506711 107.508848 107.510861 107.512749 107.514509 D1 -70.000173 -69.500173 -69.000173 -68.500173 -68.000174 D2 50.829388 51.290662 51.751507 52.211947 52.672003 D3 170.805623 171.268130 171.730220 172.191914 172.653233 D4 50.829251 51.290528 51.751377 52.211821 52.671884 D5 171.658812 172.081363 172.503057 172.923941 173.344061 D6 -68.364953 -67.941170 -67.518230 -67.096091 -66.674709 D7 170.805272 171.267789 171.729891 172.191598 172.652929 D8 -68.365167 -67.941375 -67.518428 -67.096282 -66.674894 D9 51.611068 52.036092 52.460284 52.883686 53.306336 586 587 588 589 590 Eigenvalues -- -0.858225 -0.858244 -0.858262 -0.858278 -0.858293 R1 1.092676 1.092679 1.092682 1.092685 1.092687 R2 1.529192 1.529137 1.529085 1.529037 1.528993 R3 1.092347 1.092370 1.092394 1.092417 1.092441 R4 1.092926 1.092913 1.092900 1.092886 1.092871 R5 1.092676 1.092679 1.092682 1.092684 1.092686 R6 1.092346 1.092370 1.092394 1.092417 1.092441 R7 1.092926 1.092913 1.092899 1.092885 1.092871 A1 111.405440 111.401087 111.396849 111.392731 111.388738 A2 107.904350 107.881074 107.857449 107.833485 107.809196 A3 107.105430 107.133325 107.161291 107.189312 107.217375 A4 111.519579 111.508085 111.496635 111.485232 111.473883 A5 111.178891 111.189374 111.200060 111.210940 111.222008 A6 107.515998 107.517507 107.518886 107.520134 107.521251 A7 111.405164 111.400829 111.396609 111.392509 111.388533 A8 111.519742 111.508244 111.496788 111.485379 111.474023 A9 111.178722 111.189211 111.199904 111.210793 111.221871 A10 107.904499 107.881210 107.857571 107.833594 107.809292 A11 107.105436 107.133329 107.161294 107.189314 107.217376 A12 107.516142 107.517645 107.519017 107.520258 107.521367 D1 -67.500174 -67.000174 -66.500174 -66.000174 -65.500175 D2 53.131701 53.591061 54.050108 54.508864 54.967352 D3 173.114196 173.574823 174.035135 174.495152 174.954894 D4 53.131588 53.590957 54.050012 54.508777 54.967274 D5 173.763463 174.182192 174.600294 175.017816 175.434801 D6 -66.254042 -65.834046 -65.414678 -64.995897 -64.577657 D7 173.113906 173.574548 174.034875 174.494908 174.954667 D8 -66.254219 -65.834217 -65.414842 -64.996053 -64.577806 D9 53.728276 54.149545 54.570185 54.990235 55.409735 591 592 593 594 595 Eigenvalues -- -0.858307 -0.858320 -0.858331 -0.858341 -0.858350 R1 1.092688 1.092690 1.092691 1.092691 1.092691 R2 1.528953 1.528916 1.528883 1.528855 1.528830 R3 1.092464 1.092487 1.092510 1.092533 1.092555 R4 1.092856 1.092841 1.092825 1.092809 1.092792 R5 1.092688 1.092689 1.092690 1.092691 1.092691 R6 1.092464 1.092487 1.092510 1.092532 1.092555 R7 1.092856 1.092840 1.092825 1.092808 1.092792 A1 111.384873 111.381142 111.377547 111.374093 111.370785 A2 107.784594 107.759693 107.734506 107.709046 107.683326 A3 107.245463 107.273563 107.301658 107.329735 107.357780 A4 111.462593 111.451366 111.440207 111.429121 111.418112 A5 111.233257 111.244680 111.256268 111.268015 111.279913 A6 107.522235 107.523086 107.523803 107.524386 107.524834 A7 111.384686 111.380971 111.377392 111.373954 111.370661 A8 111.462725 111.451489 111.440320 111.429223 111.418202 A9 111.233131 111.244565 111.256167 111.267929 111.279842 A10 107.784678 107.759765 107.734567 107.709097 107.683367 A11 107.245464 107.273563 107.301659 107.329735 107.357780 A12 107.522343 107.523185 107.523893 107.524467 107.524905 D1 -65.000175 -64.500175 -64.000175 -63.500175 -63.000176 D2 55.425595 55.883616 56.341437 56.799082 57.256571 D3 175.414381 175.873633 176.332672 176.791517 177.250187 D4 55.425527 55.883557 56.341388 56.799042 57.256543 D5 175.851297 176.267348 176.683000 177.098299 177.513290 D6 -64.159918 -63.742635 -63.325765 -62.909265 -62.493095 D7 175.414171 175.873442 176.332500 176.791365 177.250056 D8 -64.160059 -63.742767 -63.325888 -62.909378 -62.493197 D9 55.828727 56.247250 56.665347 57.083058 57.500418 596 597 598 599 600 Eigenvalues -- -0.858357 -0.858363 -0.858368 -0.858371 -0.858373 R1 1.092691 1.092691 1.092690 1.092689 1.092687 R2 1.528808 1.528791 1.528777 1.528768 1.528762 R3 1.092577 1.092599 1.092621 1.092643 1.092664 R4 1.092775 1.092758 1.092740 1.092722 1.092704 R5 1.092691 1.092691 1.092690 1.092689 1.092687 R6 1.092577 1.092599 1.092621 1.092643 1.092664 R7 1.092775 1.092758 1.092740 1.092722 1.092704 A1 111.367618 111.364608 111.361753 111.359056 111.356522 A2 107.657364 107.631166 107.604753 107.578136 107.551331 A3 107.385773 107.413701 107.441552 107.469309 107.496955 A4 111.407188 111.396351 111.385607 111.374959 111.364414 A5 111.291958 111.304140 111.316452 111.328886 111.341435 A6 107.525150 107.525328 107.525370 107.525276 107.525045 A7 111.367510 111.364515 111.361676 111.358995 111.356477 A8 111.407265 111.396414 111.385654 111.374991 111.364431 A9 111.291902 111.304101 111.316429 111.328880 111.341446 A10 107.657395 107.631189 107.604766 107.578140 107.551326 A11 107.385773 107.413701 107.441552 107.469309 107.496955 A12 107.525211 107.525379 107.525412 107.525309 107.525068 D1 -62.500176 -62.000176 -61.500176 -61.000176 -60.500177 D2 57.713932 58.171182 58.628350 59.085456 59.542527 D3 177.708713 178.167104 178.625385 179.083579 179.541707 D4 57.713913 58.171175 58.628353 59.085470 59.542552 D5 177.928021 178.342533 178.756879 179.171103 179.585256 D6 -62.077198 -61.661545 -61.246085 -60.830775 -60.415564 D7 177.708602 178.167015 178.625319 179.083534 179.541684 D8 -62.077290 -61.661626 -61.246155 -60.830833 -60.415612 D9 57.917491 58.334295 58.750880 59.167289 59.583568 601 602 603 604 605 Eigenvalues -- -0.858374 -0.858373 -0.858371 -0.858368 -0.858363 R1 1.092685 1.092683 1.092680 1.092677 1.092674 R2 1.528760 1.528761 1.528767 1.528777 1.528790 R3 1.092685 1.092706 1.092727 1.092747 1.092767 R4 1.092685 1.092666 1.092647 1.092627 1.092607 R5 1.092685 1.092683 1.092680 1.092678 1.092674 R6 1.092685 1.092706 1.092727 1.092747 1.092767 R7 1.092685 1.092666 1.092647 1.092627 1.092607 A1 111.354148 111.351943 111.349907 111.348039 111.346347 A2 107.524351 107.497212 107.469928 107.442515 107.414985 A3 107.524481 107.551865 107.579098 107.606162 107.633049 A4 111.353973 111.343648 111.333435 111.323345 111.313378 A5 111.354092 111.366850 111.379702 111.392640 111.405655 A6 107.524681 107.524178 107.523541 107.522769 107.521863 A7 111.354119 111.351931 111.349911 111.348060 111.346383 A8 111.353973 111.343632 111.333404 111.323299 111.313316 A9 111.354120 111.366895 111.379762 111.392715 111.405746 A10 107.524338 107.497190 107.469896 107.442474 107.414935 A11 107.524481 107.551864 107.579097 107.606161 107.633046 A12 107.524696 107.524184 107.523539 107.522759 107.521845 D1 -60.000177 -59.500177 -59.000177 -58.500177 -58.000178 D2 59.999578 60.456642 60.913734 61.370882 61.828102 D3 179.999787 -179.542152 -179.084096 -178.626018 -178.167903 D4 59.999614 60.456690 60.913793 61.370951 61.828183 D5 179.999368 -179.586491 -179.172296 -178.757990 -178.343537 D6 -60.000422 -59.585286 -59.170127 -58.754889 -58.339543 D7 179.999786 -179.542131 -179.084054 -178.625954 -178.167820 D8 -60.000459 -59.585312 -59.170143 -58.754896 -58.339540 D9 59.999750 60.415894 60.832026 61.248205 61.664455 606 607 608 609 610 Eigenvalues -- -0.858357 -0.858350 -0.858341 -0.858331 -0.858320 R1 1.092670 1.092666 1.092662 1.092657 1.092652 R2 1.528807 1.528828 1.528853 1.528882 1.528914 R3 1.092786 1.092806 1.092824 1.092843 1.092861 R4 1.092587 1.092567 1.092546 1.092525 1.092504 R5 1.092671 1.092667 1.092662 1.092657 1.092652 R6 1.092786 1.092806 1.092824 1.092843 1.092861 R7 1.092587 1.092567 1.092546 1.092525 1.092504 A1 111.344832 111.343495 111.342337 111.341360 111.340566 A2 107.387354 107.359637 107.331849 107.304005 107.276119 A3 107.659737 107.686215 107.712470 107.738488 107.764255 A4 111.303542 111.293842 111.284281 111.274863 111.265594 A5 111.418741 111.431891 111.445097 111.458352 111.471649 A6 107.520818 107.519640 107.518327 107.516881 107.515302 A7 111.344884 111.343562 111.342418 111.341454 111.340672 A8 111.303467 111.293754 111.284181 111.274753 111.265474 A9 111.418847 111.432012 111.445233 111.458503 111.471814 A10 107.387294 107.359568 107.331771 107.303918 107.276023 A11 107.659733 107.686210 107.712464 107.738481 107.764247 A12 107.520793 107.519606 107.518286 107.516831 107.515243 D1 -57.500178 -57.000178 -56.500178 -56.000178 -55.500178 D2 62.285426 62.742872 63.200462 63.658219 64.116165 D3 -177.709725 -177.251464 -176.793099 -176.334608 -175.875972 D4 62.285518 62.742974 63.200574 63.658340 64.116295 D5 -177.928879 -177.513976 -177.098786 -176.683262 -176.267361 D6 -57.924030 -57.508313 -57.092347 -56.676089 -56.259498 D7 -177.709622 -177.251342 -176.792958 -176.334450 -175.875797 D8 -57.924018 -57.508292 -57.092318 -56.676053 -56.259453 D9 62.080830 62.497372 62.914121 63.331120 63.748410 611 612 613 614 615 Eigenvalues -- -0.858307 -0.858293 -0.858278 -0.858262 -0.858244 R1 1.092647 1.092641 1.092635 1.092628 1.092622 R2 1.528951 1.528991 1.529034 1.529082 1.529133 R3 1.092879 1.092896 1.092913 1.092930 1.092946 R4 1.092483 1.092461 1.092439 1.092418 1.092395 R5 1.092647 1.092641 1.092635 1.092629 1.092622 R6 1.092879 1.092896 1.092913 1.092930 1.092946 R7 1.092483 1.092462 1.092440 1.092418 1.092396 A1 111.339955 111.339529 111.339288 111.339234 111.339366 A2 107.248206 107.220280 107.192358 107.164453 107.136580 A3 107.789758 107.814983 107.839919 107.864551 107.888867 A4 111.256478 111.247519 111.238722 111.230091 111.221630 A5 111.484979 111.498336 111.511714 111.525104 111.538500 A6 107.513591 107.511748 107.509775 107.507672 107.505440 A7 111.340072 111.339655 111.339422 111.339375 111.339513 A8 111.256350 111.247384 111.238580 111.229943 111.221477 A9 111.485159 111.498532 111.511925 111.525331 111.538744 A10 107.248102 107.220169 107.192239 107.164328 107.136449 A11 107.789748 107.814973 107.839908 107.864539 107.888854 A12 107.513522 107.511669 107.509685 107.507571 107.505327 D1 -55.000179 -54.500179 -54.000179 -53.500179 -53.000179 D2 64.574321 65.032709 65.491351 65.950267 66.409479 D3 -175.417168 -174.958177 -174.498977 -174.039549 -173.579870 D4 64.574460 65.032856 65.491505 65.950429 66.409649 D5 -175.851041 -175.434256 -175.016965 -174.599125 -174.180693 D6 -55.842530 -55.425142 -55.007293 -54.588941 -54.170042 D7 -175.416977 -174.957970 -174.498755 -174.039311 -173.579618 D8 -55.842477 -55.425082 -55.007225 -54.588865 -54.169960 D9 64.166034 64.584032 65.002447 65.421319 65.840691 616 617 618 619 620 Eigenvalues -- -0.858225 -0.858205 -0.858183 -0.858161 -0.858137 R1 1.092615 1.092607 1.092600 1.092592 1.092583 R2 1.529188 1.529247 1.529310 1.529376 1.529445 R3 1.092961 1.092977 1.092991 1.093006 1.093020 R4 1.092373 1.092351 1.092328 1.092306 1.092283 R5 1.092615 1.092608 1.092600 1.092592 1.092584 R6 1.092962 1.092977 1.092992 1.093006 1.093020 R7 1.092374 1.092351 1.092329 1.092306 1.092283 A1 111.339685 111.340192 111.340886 111.341766 111.342834 A2 107.108755 107.080994 107.053310 107.025720 106.998240 A3 107.912853 107.936497 107.959785 107.982706 108.005246 A4 111.213344 111.205237 111.197313 111.189577 111.182032 A5 111.551894 111.565280 111.578652 111.592001 111.605321 A6 107.503081 107.500596 107.497985 107.495250 107.492393 A7 111.339837 111.340347 111.341045 111.341929 111.343000 A8 111.213186 111.205074 111.197145 111.189402 111.181851 A9 111.552156 111.565560 111.578950 111.592318 111.605657 A10 107.108618 107.080850 107.053160 107.025563 106.998075 A11 107.912840 107.936484 107.959773 107.982694 108.005235 A12 107.502956 107.500458 107.497835 107.495089 107.492221 D1 -52.500179 -52.000179 -51.500180 -51.000180 -50.500180 D2 66.869008 67.328875 67.789101 68.249708 68.710717 D3 -173.119921 -172.659681 -172.199127 -171.738240 -171.276997 D4 66.869186 67.329062 67.789298 68.249915 68.710935 D5 -173.761627 -173.341883 -172.921421 -172.500197 -172.078169 D6 -53.750556 -53.330439 -52.909650 -52.488145 -52.065883 D7 -173.119653 -172.659397 -172.198828 -171.737924 -171.276664 D8 -53.750466 -53.330342 -52.909547 -52.488036 -52.065768 D9 66.260605 66.681102 67.102225 67.524016 67.946518 621 622 623 624 625 Eigenvalues -- -0.858112 -0.858085 -0.858058 -0.858029 -0.857999 R1 1.092575 1.092566 1.092557 1.092547 1.092538 R2 1.529519 1.529596 1.529676 1.529760 1.529848 R3 1.093033 1.093046 1.093058 1.093070 1.093081 R4 1.092260 1.092237 1.092214 1.092191 1.092168 R5 1.092575 1.092566 1.092557 1.092548 1.092538 R6 1.093033 1.093046 1.093058 1.093070 1.093081 R7 1.092260 1.092237 1.092214 1.092191 1.092168 A1 111.344087 111.345526 111.347150 111.348958 111.350948 A2 106.970884 106.943670 106.916612 106.889727 106.863031 A3 108.027392 108.049131 108.070452 108.091341 108.111785 A4 111.174683 111.167534 111.160588 111.153851 111.147326 A5 111.618606 111.631848 111.645041 111.658177 111.671251 A6 107.489415 107.486317 107.483101 107.479769 107.476322 A7 111.344257 111.345701 111.347331 111.349145 111.351143 A8 111.174494 111.167337 111.160383 111.153636 111.147100 A9 111.618961 111.632222 111.645433 111.658588 111.671679 A10 106.970712 106.943488 106.916420 106.889523 106.862815 A11 108.027382 108.049123 108.070444 108.091334 108.111779 A12 107.489232 107.486125 107.482902 107.479563 107.476112 D1 -50.000180 -49.500180 -49.000180 -48.500180 -48.000180 D2 69.172148 69.634023 70.096364 70.559192 71.022529 D3 -170.815378 -170.353361 -169.890923 -169.428043 -168.964698 D4 69.172378 69.634268 70.096624 70.559469 71.022823 D5 -171.655294 -171.231529 -170.806831 -170.381159 -169.954468 D6 -51.642820 -51.218913 -50.794119 -50.368394 -49.941695 D7 -170.815028 -170.352992 -169.890535 -169.427636 -168.964273 D8 -51.642700 -51.218788 -50.793991 -50.368263 -49.941563 D9 68.369774 68.793828 69.218722 69.644501 70.071209 626 627 628 629 630 Eigenvalues -- -0.857968 -0.857936 -0.857903 -0.857869 -0.857834 R1 1.092528 1.092517 1.092507 1.092496 1.092485 R2 1.529939 1.530033 1.530131 1.530232 1.530337 R3 1.093092 1.093102 1.093112 1.093121 1.093129 R4 1.092144 1.092121 1.092098 1.092074 1.092051 R5 1.092528 1.092518 1.092507 1.092496 1.092485 R6 1.093092 1.093102 1.093112 1.093121 1.093129 R7 1.092145 1.092121 1.092098 1.092075 1.092051 A1 111.353119 111.355469 111.357998 111.360702 111.363580 A2 106.836541 106.810271 106.784239 106.758460 106.732951 A3 108.131773 108.151291 108.170329 108.188874 108.206914 A4 111.141017 111.134929 111.129064 111.123428 111.118024 A5 111.684254 111.697181 111.710025 111.722778 111.735434 A6 107.472763 107.469093 107.465314 107.461428 107.457438 A7 111.353323 111.355683 111.358223 111.360939 111.363829 A8 111.140781 111.134682 111.128807 111.123161 111.117749 A9 111.684698 111.697640 111.710497 111.723263 111.735929 A10 106.836310 106.810026 106.783978 106.758183 106.732657 A11 108.131767 108.151286 108.170323 108.188866 108.206903 A12 107.472550 107.468878 107.465100 107.461216 107.457230 D1 -47.500181 -47.000181 -46.500181 -46.000181 -45.500181 D2 71.486396 71.950814 72.415804 72.881389 73.347589 D3 -168.500867 -168.036528 -167.571657 -167.106233 -166.640234 D4 71.486708 71.951145 72.416155 72.881759 73.347977 D5 -169.526716 -169.097861 -168.667860 -168.236671 -167.804253 D6 -49.513979 -49.085202 -48.655321 -48.224293 -47.792076 D7 -168.500423 -168.036066 -167.571179 -167.105740 -166.639728 D8 -49.513847 -49.085072 -48.655193 -48.224170 -47.791957 D9 70.498890 70.927587 71.357345 71.788208 72.220219 631 632 633 634 635 Eigenvalues -- -0.857797 -0.857760 -0.857722 -0.857683 -0.857642 R1 1.092474 1.092462 1.092450 1.092438 1.092426 R2 1.530444 1.530556 1.530670 1.530787 1.530908 R3 1.093137 1.093144 1.093151 1.093157 1.093162 R4 1.092028 1.092004 1.091981 1.091958 1.091935 R5 1.092474 1.092463 1.092451 1.092439 1.092427 R6 1.093137 1.093144 1.093151 1.093157 1.093162 R7 1.092028 1.092005 1.091981 1.091958 1.091935 A1 111.366629 111.369848 111.373232 111.376780 111.380488 A2 106.707727 106.682805 106.658200 106.633929 106.610007 A3 108.224438 108.241434 108.257892 108.273801 108.289149 A4 111.112856 111.107928 111.103244 111.098808 111.094622 A5 111.747986 111.760428 111.772753 111.784954 111.797025 A6 107.453346 107.449154 107.444865 107.440480 107.436003 A7 111.366891 111.370122 111.373519 111.377079 111.380799 A8 111.112573 111.107639 111.102951 111.098512 111.094327 A9 111.748490 111.760939 111.773269 111.785473 111.797545 A10 106.707417 106.682479 106.657859 106.633574 106.609639 A11 108.224423 108.241415 108.257867 108.273768 108.289109 A12 107.453142 107.448955 107.444672 107.440294 107.435823 D1 -45.000181 -44.500181 -44.000181 -43.500181 -43.000181 D2 73.814425 74.281917 74.750087 75.218953 75.688537 D3 -166.173638 -165.706423 -165.238568 -164.770051 -164.300852 D4 73.814830 74.282338 74.750521 75.219398 75.688990 D5 -167.370564 -166.935564 -166.499211 -166.061467 -165.622291 D6 -47.358627 -46.923904 -46.487866 -46.050472 -45.611680 D7 -166.173121 -165.705898 -165.238037 -164.769518 -164.300320 D8 -47.358515 -46.923799 -46.487769 -46.050383 -45.611601 D9 72.653422 73.087860 73.523576 73.960612 74.399010 636 637 638 639 640 Eigenvalues -- -0.857601 -0.857559 -0.857516 -0.857472 -0.857428 R1 1.092414 1.092401 1.092388 1.092375 1.092362 R2 1.531032 1.531158 1.531288 1.531421 1.531556 R3 1.093167 1.093171 1.093175 1.093177 1.093179 R4 1.091912 1.091889 1.091866 1.091843 1.091820 R5 1.092415 1.092402 1.092389 1.092376 1.092363 R6 1.093167 1.093171 1.093174 1.093177 1.093179 R7 1.091912 1.091889 1.091866 1.091843 1.091820 A1 111.384353 111.388372 111.392542 111.396857 111.401316 A2 106.586449 106.563271 106.540490 106.518120 106.496177 A3 108.303927 108.318124 108.331730 108.344735 108.357129 A4 111.090692 111.087021 111.083613 111.080470 111.077597 A5 111.808959 111.820749 111.832391 111.843876 111.855199 A6 107.431436 107.426782 107.422043 107.417222 107.412322 A7 111.384674 111.388703 111.392880 111.397203 111.401667 A8 111.090398 111.086731 111.083327 111.080191 111.077326 A9 111.809479 111.821269 111.832907 111.844388 111.855706 A10 106.586070 106.562884 106.540095 106.517720 106.495774 A11 108.303877 108.318064 108.331658 108.344652 108.357033 A12 107.431263 107.426616 107.421884 107.417070 107.412177 D1 -42.500181 -42.000181 -41.500181 -41.000182 -40.500182 D2 76.158857 76.629932 77.101783 77.574426 78.047882 D3 -163.830948 -163.360320 -162.888947 -162.416809 -161.943885 D4 76.159316 76.630394 77.102245 77.574886 78.048337 D5 -165.181646 -164.739492 -164.295791 -163.850506 -163.403600 D6 -45.171451 -44.729744 -44.286521 -43.841741 -43.395366 D7 -163.830420 -163.359800 -162.888437 -162.416311 -161.943402 D8 -45.171382 -44.729686 -44.286473 -43.841704 -43.395339 D9 74.838813 75.280062 75.722797 76.167061 76.612894 641 642 643 644 645 Eigenvalues -- -0.857382 -0.857336 -0.857289 -0.857241 -0.857193 R1 1.092349 1.092335 1.092322 1.092308 1.092294 R2 1.531694 1.531835 1.531979 1.532125 1.532274 R3 1.093181 1.093182 1.093182 1.093181 1.093180 R4 1.091798 1.091775 1.091753 1.091731 1.091709 R5 1.092350 1.092337 1.092323 1.092309 1.092295 R6 1.093181 1.093181 1.093181 1.093181 1.093180 R7 1.091798 1.091775 1.091753 1.091731 1.091709 A1 111.405913 111.410645 111.415508 111.420496 111.425606 A2 106.474676 106.453633 106.433065 106.412985 106.393410 A3 108.368903 108.380045 108.390548 108.400402 108.409597 A4 111.074998 111.072674 111.070631 111.068871 111.067397 A5 111.866354 111.877334 111.888133 111.898745 111.909164 A6 107.407346 107.402296 107.397176 107.391989 107.386737 A7 111.406269 111.411004 111.415869 111.420859 111.425970 A8 111.074735 111.072421 111.070387 111.068636 111.067170 A9 111.866854 111.877826 111.888617 111.899219 111.909628 A10 106.474272 106.453230 106.432663 106.412586 106.393015 A11 108.368794 108.379925 108.390416 108.400258 108.409443 A12 107.407207 107.402165 107.397052 107.391872 107.386628 D1 -40.000182 -39.500182 -39.000182 -38.500182 -38.000182 D2 78.522168 78.997302 79.473302 79.950186 80.427973 D3 -161.470155 -160.995599 -160.520198 -160.043931 -159.566778 D4 78.522616 78.997741 79.473732 79.950606 80.428381 D5 -162.955035 -162.504776 -162.052785 -161.599026 -161.143464 D6 -42.947358 -42.497677 -42.046284 -41.593143 -41.138215 D7 -161.469690 -160.995152 -160.519770 -160.043522 -159.566389 D8 -42.947340 -42.497669 -42.046286 -41.593154 -41.138234 D9 77.060337 77.509430 77.960214 78.412729 78.867015 646 647 648 649 650 Eigenvalues -- -0.857144 -0.857094 -0.857044 -0.856993 -0.856941 R1 1.092280 1.092266 1.092251 1.092237 1.092223 R2 1.532425 1.532579 1.532735 1.532894 1.533054 R3 1.093178 1.093175 1.093172 1.093168 1.093163 R4 1.091687 1.091665 1.091644 1.091623 1.091602 R5 1.092281 1.092267 1.092253 1.092238 1.092224 R6 1.093178 1.093175 1.093171 1.093167 1.093162 R7 1.091687 1.091665 1.091644 1.091623 1.091602 A1 111.430833 111.436173 111.441620 111.447168 111.452815 A2 106.374354 106.355835 106.337869 106.320466 106.303644 A3 108.418124 108.425975 108.433141 108.439613 108.445381 A4 111.066213 111.065322 111.064725 111.064427 111.064431 A5 111.919383 111.929397 111.939197 111.948781 111.958142 A6 107.381425 107.376055 107.370632 107.365157 107.359635 A7 111.431197 111.436536 111.441982 111.447529 111.453174 A8 111.065994 111.065109 111.064517 111.064224 111.064231 A9 111.919836 111.929838 111.939624 111.949195 111.958540 A10 106.373964 106.355449 106.337489 106.320091 106.303274 A11 108.417962 108.425805 108.432965 108.439433 108.445200 A12 107.381324 107.375963 107.370549 107.365085 107.359575 D1 -37.500182 -37.000182 -36.500182 -36.000182 -35.500182 D2 80.906679 81.386321 81.866922 82.348491 82.831049 D3 -159.088719 -158.609736 -158.129807 -157.648914 -157.167036 D4 80.907076 81.386709 81.867300 82.348860 82.831411 D5 -160.686064 -160.226788 -159.765597 -159.302467 -158.837359 D6 -40.681462 -40.222845 -39.762325 -39.299872 -38.835444 D7 -159.088349 -158.609384 -158.129471 -157.648594 -157.166730 D8 -40.681489 -40.222881 -39.762368 -39.299921 -38.835500 D9 79.323113 79.781062 80.240904 80.702674 81.166415 651 652 653 654 655 Eigenvalues -- -0.856889 -0.856837 -0.856784 -0.856731 -0.856677 R1 1.092208 1.092193 1.092179 1.092164 1.092149 R2 1.533217 1.533382 1.533549 1.533717 1.533888 R3 1.093157 1.093151 1.093144 1.093136 1.093128 R4 1.091581 1.091561 1.091540 1.091521 1.091501 R5 1.092209 1.092195 1.092180 1.092165 1.092151 R6 1.093157 1.093151 1.093144 1.093136 1.093127 R7 1.091581 1.091561 1.091541 1.091521 1.091501 A1 111.458553 111.464378 111.470285 111.476268 111.482321 A2 106.287419 106.271804 106.256816 106.242467 106.228774 A3 108.450440 108.454780 108.458395 108.461277 108.463419 A4 111.064739 111.065353 111.066277 111.067512 111.069061 A5 111.967272 111.976166 111.984818 111.993221 112.001368 A6 107.354070 107.348464 107.342823 107.337149 107.331446 A7 111.458910 111.464733 111.470636 111.476614 111.482662 A8 111.064541 111.065157 111.066081 111.067317 111.068866 A9 111.967655 111.976533 111.985167 111.993551 112.001680 A10 106.287054 106.271444 106.256460 106.242116 106.228426 A11 108.450258 108.454600 108.458219 108.461107 108.463257 A12 107.354022 107.348429 107.342801 107.337141 107.331452 D1 -35.000182 -34.500182 -34.000182 -33.500181 -33.000181 D2 83.314612 83.799199 84.284824 84.771505 85.259257 D3 -156.684155 -156.200251 -155.715306 -155.229300 -154.742215 D4 83.314968 83.799550 84.285171 84.771849 85.259600 D5 -158.370238 -157.901070 -157.429823 -156.956464 -156.480961 D6 -38.369005 -37.900520 -37.429953 -36.957269 -36.482434 D7 -156.683862 -156.199969 -155.715033 -155.229035 -154.741958 D8 -38.369067 -37.900588 -37.430027 -36.957349 -36.482519 D9 81.632165 82.099962 82.569843 83.041846 83.516008 656 657 658 659 660 Eigenvalues -- -0.856623 -0.856569 -0.856514 -0.856459 -0.856404 R1 1.092134 1.092120 1.092105 1.092090 1.092075 R2 1.534060 1.534234 1.534409 1.534585 1.534763 R3 1.093118 1.093108 1.093098 1.093086 1.093074 R4 1.091482 1.091463 1.091444 1.091426 1.091408 R5 1.092136 1.092121 1.092106 1.092091 1.092076 R6 1.093118 1.093108 1.093098 1.093086 1.093074 R7 1.091482 1.091463 1.091444 1.091426 1.091408 A1 111.488439 111.494617 111.500848 111.507127 111.513448 A2 106.215749 106.203407 106.191760 106.180823 106.170608 A3 108.464815 108.465460 108.465347 108.464472 108.462829 A4 111.070925 111.073108 111.075611 111.078436 111.081584 A5 112.009254 112.016873 112.024217 112.031281 112.038058 A6 107.325719 107.319971 107.314206 107.308428 107.302640 A7 111.488773 111.494943 111.501164 111.507432 111.513740 A8 111.070731 111.072915 111.075418 111.078244 111.081393 A9 112.009547 112.017146 112.024471 112.031516 112.038275 A10 106.215406 106.203068 106.191427 106.180495 106.170287 A11 108.464663 108.465318 108.465216 108.464353 108.462723 A12 107.325739 107.320005 107.314254 107.308489 107.302714 D1 -32.500181 -32.000181 -31.500181 -31.000181 -30.500181 D2 85.748097 86.238039 86.729098 87.221289 87.714625 D3 -154.254035 -153.764740 -153.274314 -152.782741 -152.290005 D4 85.748438 86.238379 86.729438 87.221628 87.714963 D5 -156.003284 -155.523401 -155.041283 -154.556902 -154.070230 D6 -36.005415 -35.526179 -35.044695 -34.560932 -34.074861 D7 -154.253784 -153.764495 -153.274074 -152.782507 -152.289777 D8 -36.005505 -35.526275 -35.044795 -34.561037 -34.074970 D9 83.992363 84.470947 84.951793 85.434933 85.920399 661 662 663 664 665 Eigenvalues -- -0.856349 -0.856293 -0.856238 -0.856182 -0.856127 R1 1.092060 1.092045 1.092031 1.092016 1.092001 R2 1.534942 1.535123 1.535304 1.535486 1.535669 R3 1.093061 1.093048 1.093033 1.093018 1.093003 R4 1.091391 1.091374 1.091357 1.091341 1.091325 R5 1.092062 1.092047 1.092032 1.092017 1.092002 R6 1.093061 1.093048 1.093033 1.093018 1.093003 R7 1.091391 1.091374 1.091357 1.091341 1.091325 A1 111.519805 111.526192 111.532604 111.539035 111.545478 A2 106.161127 106.152394 106.144419 106.137215 106.130792 A3 108.460414 108.457223 108.453253 108.448501 108.442963 A4 111.085058 111.088857 111.092984 111.097440 111.102224 A5 112.044542 112.050728 112.056608 112.062178 112.067432 A6 107.296847 107.291052 107.285260 107.279474 107.273698 A7 111.520083 111.526455 111.532851 111.539264 111.545689 A8 111.084867 111.088668 111.092795 111.097250 111.102033 A9 112.044742 112.050912 112.056778 112.062336 112.067578 A10 106.160814 106.152090 106.144125 106.136933 106.130524 A11 108.460321 108.457143 108.453185 108.448444 108.442917 A12 107.296933 107.291149 107.285367 107.279590 107.273822 D1 -30.000181 -29.500181 -29.000181 -28.500181 -28.000181 D2 88.209120 88.704788 89.201639 89.699687 90.198942 D3 -151.796091 -151.300984 -150.804671 -150.307137 -149.808371 D4 88.209457 88.705123 89.201972 89.700016 90.199267 D5 -153.581241 -153.089908 -152.596208 -152.100116 -151.601610 D6 -33.586453 -33.095680 -32.602518 -32.106940 -31.608923 D7 -151.795868 -151.300767 -150.804459 -150.306932 -149.808172 D8 -33.586566 -33.095798 -32.602639 -32.107064 -31.609049 D9 86.408222 86.898430 87.391051 87.886112 88.383638 666 667 668 669 670 Eigenvalues -- -0.856071 -0.856016 -0.855960 -0.855905 -0.855850 R1 1.091987 1.091972 1.091958 1.091943 1.091929 R2 1.535852 1.536036 1.536221 1.536405 1.536590 R3 1.092986 1.092969 1.092951 1.092933 1.092914 R4 1.091310 1.091295 1.091280 1.091266 1.091253 R5 1.091988 1.091973 1.091958 1.091944 1.091930 R6 1.092986 1.092969 1.092951 1.092933 1.092914 R7 1.091309 1.091294 1.091280 1.091266 1.091253 A1 111.551928 111.558379 111.564826 111.571262 111.577683 A2 106.125162 106.120335 106.116321 106.113129 106.110769 A3 108.436637 108.429522 108.421615 108.412917 108.403426 A4 111.107338 111.112782 111.118555 111.124657 111.131088 A5 112.072363 112.076966 112.081236 112.085168 112.088756 A6 107.267935 107.262190 107.256467 107.250768 107.245098 A7 111.552121 111.558554 111.564983 111.571402 111.577806 A8 111.107145 111.112585 111.118353 111.124449 111.130872 A9 112.072500 112.077096 112.081360 112.085288 112.088873 A10 106.124908 106.120097 106.116101 106.112928 106.110588 A11 108.436602 108.429495 108.421596 108.412903 108.403416 A12 107.268068 107.262330 107.256612 107.250919 107.245255 D1 -27.500181 -27.000180 -26.500180 -26.000180 -25.500180 D2 90.699415 91.201116 91.704055 92.208239 92.713679 D3 -149.308360 -148.807093 -148.304560 -147.800752 -147.295658 D4 90.699735 91.201430 91.704362 92.208539 92.713968 D5 -151.100669 -150.597273 -150.091403 -149.583042 -149.072173 D6 -31.108444 -30.605483 -30.100018 -29.592033 -29.081510 D7 -149.308168 -148.806909 -148.304384 -147.800583 -147.295498 D8 -31.108573 -30.605612 -30.100149 -29.592163 -29.081639 D9 88.883652 89.386178 89.891236 90.398846 90.909024 671 672 673 674 675 Eigenvalues -- -0.855795 -0.855741 -0.855686 -0.855632 -0.855579 R1 1.091915 1.091900 1.091886 1.091873 1.091859 R2 1.536775 1.536960 1.537144 1.537329 1.537512 R3 1.092894 1.092873 1.092852 1.092831 1.092808 R4 1.091240 1.091228 1.091216 1.091205 1.091194 R5 1.091915 1.091901 1.091887 1.091873 1.091859 R6 1.092894 1.092873 1.092852 1.092831 1.092808 R7 1.091240 1.091227 1.091216 1.091204 1.091194 A1 111.584081 111.590452 111.596790 111.603090 111.609345 A2 106.109249 106.108573 106.108757 106.109803 106.111719 A3 108.393142 108.382066 108.370199 108.357543 108.344100 A4 111.137847 111.144934 111.152344 111.160078 111.168132 A5 112.091996 112.094885 112.097415 112.099581 112.101382 A6 107.239461 107.233859 107.228297 107.222779 107.217309 A7 111.584188 111.590545 111.596870 111.603157 111.609402 A8 111.137621 111.144698 111.152097 111.159819 111.167861 A9 112.092111 112.094999 112.097527 112.099692 112.101491 A10 106.109089 106.108436 106.108643 106.109714 106.111654 A11 108.393135 108.382060 108.370193 108.357535 108.344088 A12 107.239623 107.234026 107.228469 107.222957 107.217491 D1 -25.000180 -24.500180 -24.000180 -23.500179 -23.000179 D2 93.220379 93.728344 94.237587 94.748109 95.259913 D3 -146.789271 -146.281586 -145.772592 -145.262287 -144.750665 D4 93.220658 93.728612 94.237841 94.748348 95.260136 D5 -148.558783 -148.042864 -147.524392 -147.003364 -146.479772 D6 -28.568433 -28.052794 -27.534571 -27.013759 -26.490349 D7 -146.789120 -146.281445 -145.772463 -145.262170 -144.750562 D8 -28.568561 -28.052921 -27.534696 -27.013882 -26.490470 D9 91.421788 91.937149 92.455125 92.975723 93.498952 676 677 678 679 680 Eigenvalues -- -0.855525 -0.855472 -0.855420 -0.855368 -0.855317 R1 1.091845 1.091832 1.091819 1.091805 1.091793 R2 1.537695 1.537877 1.538058 1.538238 1.538417 R3 1.092785 1.092762 1.092738 1.092713 1.092688 R4 1.091184 1.091174 1.091165 1.091157 1.091150 R5 1.091846 1.091832 1.091819 1.091806 1.091793 R6 1.092785 1.092762 1.092738 1.092713 1.092688 R7 1.091184 1.091174 1.091166 1.091157 1.091150 A1 111.615551 111.621702 111.627793 111.633818 111.639772 A2 106.114510 106.118181 106.122736 106.128180 106.134516 A3 108.329873 108.314865 108.299079 108.282522 108.265198 A4 111.176506 111.185196 111.194199 111.203512 111.213132 A5 112.102811 112.103867 112.104543 112.104837 112.104746 A6 107.211889 107.206523 107.201215 107.195970 107.190790 A7 111.615598 111.621741 111.627824 111.633842 111.639791 A8 111.176223 111.184902 111.193895 111.203199 111.212810 A9 112.102918 112.103969 112.104640 112.104928 112.104829 A10 106.114469 106.118164 106.122743 106.128210 106.134568 A11 108.329856 108.314843 108.299052 108.282488 108.265157 A12 107.212078 107.206719 107.201418 107.196181 107.191009 D1 -22.500179 -22.000179 -21.500179 -21.000179 -20.500178 D2 95.773003 96.287380 96.803046 97.320001 97.838244 D3 -144.237724 -143.723461 -143.207875 -142.690966 -142.172735 D4 95.773209 96.287569 96.803217 97.320154 97.838379 D5 -145.953609 -145.424872 -144.893557 -144.359666 -143.823199 D6 -25.964335 -25.435712 -24.904478 -24.370633 -23.834178 D7 -144.237635 -143.723388 -143.207819 -142.690927 -142.172715 D8 -25.964453 -25.435829 -24.904593 -24.370747 -23.834292 D9 94.024820 94.553330 95.084486 95.618286 96.154729 681 682 683 684 685 Eigenvalues -- -0.855266 -0.855216 -0.855167 -0.855118 -0.855071 R1 1.091780 1.091767 1.091755 1.091743 1.091731 R2 1.538594 1.538770 1.538944 1.539116 1.539287 R3 1.092663 1.092636 1.092610 1.092583 1.092555 R4 1.091143 1.091136 1.091131 1.091126 1.091122 R5 1.091780 1.091768 1.091755 1.091743 1.091731 R6 1.092662 1.092636 1.092609 1.092582 1.092555 R7 1.091143 1.091137 1.091131 1.091127 1.091122 A1 111.645650 111.651447 111.657159 111.662779 111.668304 A2 106.141745 106.149870 106.158892 106.168809 106.179621 A3 108.247113 108.228275 108.208690 108.188368 108.167316 A4 111.223054 111.233275 111.243790 111.254593 111.265681 A5 112.104266 112.103393 112.102125 112.100460 112.098395 A6 107.185679 107.180641 107.175679 107.170798 107.166000 A7 111.645664 111.651457 111.657164 111.662780 111.668301 A8 111.222726 111.232942 111.243453 111.254254 111.265340 A9 112.104340 112.103457 112.102179 112.100502 112.098425 A10 106.141817 106.149960 106.158997 106.168927 106.179750 A11 108.247066 108.228222 108.208632 108.188305 108.167250 A12 107.185907 107.180879 107.175928 107.171058 107.166272 D1 -20.000178 -19.500178 -19.000178 -18.500178 -18.000177 D2 98.357772 98.878582 99.400669 99.924027 100.448650 D3 -141.653185 -141.132320 -140.610145 -140.086665 -139.561890 D4 98.357889 98.878683 99.400755 99.924102 100.448715 D5 -143.284161 -142.742558 -142.198398 -141.651694 -141.102458 D6 -23.295118 -22.753459 -22.209211 -21.662386 -21.112998 D7 -141.653183 -141.132336 -140.610179 -140.086716 -139.561956 D8 -23.295233 -22.753577 -22.209332 -21.662511 -21.113129 D9 96.693810 97.235522 97.779855 98.326796 98.876332 686 687 688 689 690 Eigenvalues -- -0.855024 -0.854977 -0.854932 -0.854887 -0.854844 R1 1.091719 1.091708 1.091697 1.091686 1.091675 R2 1.539455 1.539620 1.539783 1.539943 1.540101 R3 1.092527 1.092499 1.092470 1.092441 1.092412 R4 1.091119 1.091116 1.091114 1.091113 1.091113 R5 1.091720 1.091708 1.091697 1.091686 1.091676 R6 1.092527 1.092498 1.092470 1.092441 1.092411 R7 1.091119 1.091116 1.091114 1.091113 1.091113 A1 111.673729 111.679050 111.684261 111.689362 111.694342 A2 106.191327 106.203923 106.217406 106.231767 106.247010 A3 108.145545 108.123066 108.099891 108.076034 108.051501 A4 111.277046 111.288682 111.300583 111.312740 111.325152 A5 112.095928 112.093058 112.089782 112.086102 112.082015 A6 107.161291 107.156672 107.152149 107.147724 107.143400 A7 111.673723 111.679039 111.684247 111.689344 111.694320 A8 111.276705 111.288342 111.300245 111.312404 111.324817 A9 112.095946 112.093065 112.089779 112.086089 112.081993 A10 106.191463 106.204062 106.217545 106.231904 106.247141 A11 108.145478 108.123000 108.099826 108.075973 108.051447 A12 107.161573 107.156967 107.152455 107.148041 107.143727 D1 -17.500177 -17.000177 -16.500177 -16.000177 -15.500176 D2 100.974528 101.501653 102.030012 102.559591 103.090387 D3 -139.035828 -138.508491 -137.979890 -137.450044 -136.918955 D4 100.974587 101.501709 102.030070 102.559654 103.090458 D5 -140.550708 -139.996461 -139.439741 -138.880579 -138.318979 D6 -20.561064 -20.006604 -19.449643 -18.890214 -18.328321 D7 -139.035907 -138.508580 -137.979986 -137.450144 -136.919056 D8 -20.561202 -20.006750 -19.449797 -18.890377 -18.328493 D9 99.428442 99.983107 100.540301 101.099988 101.662165 691 692 693 694 695 Eigenvalues -- -0.854801 -0.854760 -0.854719 -0.854680 -0.854642 R1 1.091665 1.091655 1.091645 1.091635 1.091626 R2 1.540256 1.540407 1.540555 1.540699 1.540840 R3 1.092382 1.092352 1.092322 1.092291 1.092261 R4 1.091113 1.091114 1.091116 1.091119 1.091123 R5 1.091665 1.091655 1.091645 1.091636 1.091626 R6 1.092382 1.092352 1.092321 1.092291 1.092261 R7 1.091113 1.091115 1.091116 1.091119 1.091123 A1 111.699202 111.703937 111.708545 111.713020 111.717359 A2 106.263118 106.280087 106.297907 106.316568 106.336059 A3 108.026313 108.000485 107.974032 107.946972 107.919322 A4 111.337803 111.350688 111.363797 111.377122 111.390651 A5 112.077522 112.072624 112.067322 112.061617 112.055512 A6 107.139183 107.135073 107.131075 107.127191 107.123425 A7 111.699176 111.703908 111.708511 111.712982 111.717318 A8 111.337470 111.350357 111.363468 111.376794 111.390326 A9 112.077494 112.072591 112.067285 112.061578 112.055472 A10 106.263241 106.280198 106.298004 106.316650 106.336124 A11 108.026267 108.000450 107.974009 107.946963 107.919329 A12 107.139520 107.135420 107.131429 107.127552 107.123790 D1 -15.000176 -14.500176 -14.000176 -13.500175 -13.000175 D2 103.622370 104.155532 104.689851 105.225309 105.761885 D3 -136.386653 -135.853153 -135.318475 -134.782641 -134.245675 D4 103.622454 104.155631 104.689970 105.225450 105.762048 D5 -137.754999 -137.188661 -136.620003 -136.049066 -135.475892 D6 -17.764022 -17.197345 -16.628329 -16.057016 -15.483452 D7 -136.386750 -135.853243 -135.318555 -134.782708 -134.245725 D8 -17.764204 -17.197536 -16.628528 -16.057223 -15.483665 D9 102.226773 102.793780 103.363146 103.934827 104.508775 696 697 698 699 700 Eigenvalues -- -0.854605 -0.854569 -0.854534 -0.854500 -0.854468 R1 1.091617 1.091609 1.091600 1.091592 1.091585 R2 1.540977 1.541111 1.541240 1.541364 1.541485 R3 1.092230 1.092199 1.092168 1.092137 1.092106 R4 1.091127 1.091132 1.091138 1.091145 1.091153 R5 1.091617 1.091609 1.091600 1.091592 1.091585 R6 1.092230 1.092199 1.092168 1.092137 1.092106 R7 1.091127 1.091132 1.091139 1.091145 1.091153 A1 111.721560 111.725619 111.729533 111.733299 111.736915 A2 106.356368 106.377480 106.399381 106.422056 106.445488 A3 107.891103 107.862335 107.833038 107.803236 107.772950 A4 111.404376 111.418284 111.432366 111.446610 111.461003 A5 112.049007 112.042108 112.034816 112.027137 112.019074 A6 107.119779 107.116256 107.112857 107.109586 107.106445 A7 111.721514 111.725569 111.729478 111.733240 111.736850 A8 111.404054 111.417966 111.432052 111.446301 111.460701 A9 112.048969 112.042072 112.034784 112.027109 112.019052 A10 106.356414 106.377507 106.399389 106.422045 106.445459 A11 107.891127 107.862376 107.833097 107.803313 107.773044 A12 107.120146 107.116622 107.113221 107.109944 107.106795 D1 -12.500175 -12.000175 -11.500174 -11.000174 -10.500174 D2 106.299555 106.838295 107.378079 107.918879 108.460668 D3 -133.707602 -133.168450 -132.628246 -132.087021 -131.544806 D4 106.299743 106.838508 107.378317 107.919141 108.460951 D5 -134.900528 -134.323023 -133.743430 -133.161805 -132.578208 D6 -14.907685 -14.329767 -13.749755 -13.167705 -12.583681 D7 -133.707633 -133.168459 -132.628232 -132.086984 -131.544745 D8 -14.907903 -14.329990 -13.749979 -13.167930 -12.583904 D9 105.084940 105.663266 106.243696 106.826170 107.410623 701 702 703 704 705 Eigenvalues -- -0.854437 -0.854408 -0.854379 -0.854352 -0.854327 R1 1.091577 1.091570 1.091563 1.091557 1.091551 R2 1.541601 1.541712 1.541818 1.541920 1.542016 R3 1.092075 1.092044 1.092013 1.091982 1.091951 R4 1.091162 1.091171 1.091181 1.091192 1.091204 R5 1.091577 1.091570 1.091563 1.091557 1.091551 R6 1.092075 1.092044 1.092013 1.091982 1.091951 R7 1.091162 1.091171 1.091181 1.091193 1.091204 A1 111.740376 111.743682 111.746829 111.749814 111.752636 A2 106.469658 106.494549 106.520140 106.546411 106.573340 A3 107.742205 107.711024 107.679435 107.647462 107.615132 A4 111.475534 111.490190 111.504959 111.519827 111.534782 A5 112.010632 112.001817 111.992635 111.983093 111.973196 A6 107.103436 107.100561 107.097822 107.095220 107.092758 A7 111.740306 111.743607 111.746748 111.749728 111.752544 A8 111.475240 111.489906 111.504686 111.519568 111.534538 A9 112.010618 112.001810 111.992636 111.983102 111.973214 A10 106.469613 106.494489 106.520068 106.546330 106.573252 A11 107.742316 107.711153 107.679578 107.647619 107.615301 A12 107.103774 107.100884 107.098126 107.095503 107.093017 D1 -10.000174 -9.500173 -9.000173 -8.500173 -8.000173 D2 109.003413 109.547083 110.091644 110.637061 111.183297 D3 -131.001636 -130.457544 -129.912567 -129.366742 -128.820109 D4 109.003715 109.547401 110.091973 110.637397 111.183636 D5 -131.992699 -131.405343 -130.816210 -130.225369 -129.632894 D6 -11.997747 -11.409970 -10.820420 -10.229172 -9.636300 D7 -131.001551 -130.457437 -129.912439 -129.366595 -128.819944 D8 -11.997965 -11.410181 -10.820622 -10.229361 -9.636475 D9 107.996987 108.585193 109.175168 109.766836 110.360119 706 707 708 709 710 Eigenvalues -- -0.854303 -0.854280 -0.854259 -0.854239 -0.854221 R1 1.091545 1.091540 1.091535 1.091530 1.091526 R2 1.542107 1.542193 1.542274 1.542349 1.542418 R3 1.091921 1.091891 1.091860 1.091831 1.091801 R4 1.091217 1.091231 1.091245 1.091260 1.091276 R5 1.091545 1.091540 1.091535 1.091530 1.091526 R6 1.091921 1.091891 1.091860 1.091831 1.091801 R7 1.091217 1.091231 1.091245 1.091261 1.091277 A1 111.755293 111.757782 111.760102 111.762251 111.764227 A2 106.600905 106.629083 106.657848 106.687176 106.717040 A3 107.582473 107.549512 107.516279 107.482801 107.449109 A4 111.549809 111.564896 111.580027 111.595189 111.610367 A5 111.962954 111.952373 111.941462 111.930231 111.918688 A6 107.090438 107.088261 107.086229 107.084344 107.082606 A7 111.755195 111.757679 111.759993 111.762137 111.764108 A8 111.549583 111.564687 111.579838 111.595021 111.610220 A9 111.962981 111.952409 111.941506 111.930283 111.918748 A10 106.600813 106.628990 106.657757 106.687089 106.716961 A11 107.582651 107.549698 107.516470 107.482995 107.449304 A12 107.090670 107.088463 107.086399 107.084481 107.082709 D1 -7.500172 -7.000172 -6.500172 -6.000172 -5.500171 D2 111.730314 112.278072 112.826530 113.375646 113.925376 D3 -128.272708 -127.724580 -127.175768 -126.626316 -126.076269 D4 111.730651 112.278402 112.826848 113.375948 113.925657 D5 -129.038863 -128.443354 -127.846449 -127.248234 -126.648796 D6 -9.041884 -8.446006 -7.848748 -7.250197 -6.650441 D7 -128.272528 -127.724388 -127.175567 -126.626109 -126.076059 D8 -9.042042 -8.446144 -7.848865 -7.250291 -6.650512 D9 110.954936 111.551204 112.148837 112.747746 113.347843 711 712 713 714 715 Eigenvalues -- -0.854205 -0.854190 -0.854176 -0.854164 -0.854154 R1 1.091522 1.091518 1.091515 1.091512 1.091510 R2 1.542482 1.542540 1.542592 1.542638 1.542678 R3 1.091772 1.091743 1.091714 1.091686 1.091658 R4 1.091293 1.091311 1.091329 1.091348 1.091368 R5 1.091522 1.091518 1.091515 1.091512 1.091510 R6 1.091772 1.091743 1.091714 1.091686 1.091658 R7 1.091294 1.091311 1.091330 1.091349 1.091369 A1 111.766029 111.767657 111.769110 111.770385 111.771482 A2 106.747414 106.778271 106.809581 106.841316 106.873444 A3 107.415232 107.381202 107.347047 107.312802 107.278499 A4 111.625547 111.640713 111.655852 111.670947 111.685984 A5 111.906844 111.894709 111.882293 111.869610 111.856669 A6 107.081018 107.079581 107.078296 107.077164 107.076187 A7 111.765906 111.767529 111.768977 111.770249 111.771342 A8 111.625421 111.640609 111.655770 111.670886 111.685942 A9 111.906911 111.894782 111.882372 111.869693 111.856755 A10 106.747346 106.778214 106.809538 106.841288 106.873433 A11 107.415427 107.381394 107.347234 107.312982 107.278670 A12 107.081087 107.079616 107.078297 107.077135 107.076129 D1 -5.000171 -4.500171 -4.000171 -3.500170 -3.000170 D2 114.475674 115.026494 115.577791 116.129513 116.681611 D3 -125.525674 -124.974578 -124.423027 -123.871074 -123.318767 D4 114.475931 115.026725 115.577993 116.129684 116.681750 D5 -126.048224 -125.446610 -124.844045 -124.240633 -123.636469 D6 -6.049572 -5.447682 -4.844863 -4.241220 -3.636847 D7 -125.525464 -124.974370 -124.422825 -123.870880 -123.318584 D8 -6.049619 -5.447705 -4.844863 -4.241197 -3.636803 D9 113.949033 114.551223 115.154319 115.758217 116.362819 716 717 718 719 720 Eigenvalues -- -0.854145 -0.854138 -0.854132 -0.854128 -0.854126 R1 1.091508 1.091506 1.091504 1.091503 1.091503 R2 1.542712 1.542740 1.542762 1.542777 1.542787 R3 1.091631 1.091604 1.091578 1.091552 1.091527 R4 1.091389 1.091410 1.091432 1.091455 1.091478 R5 1.091508 1.091506 1.091505 1.091504 1.091503 R6 1.091631 1.091604 1.091578 1.091552 1.091527 R7 1.091389 1.091411 1.091433 1.091455 1.091478 A1 111.772401 111.773141 111.773703 111.774085 111.774289 A2 106.905938 106.938764 106.971891 107.005288 107.038921 A3 107.244168 107.209843 107.175555 107.141339 107.107227 A4 111.700947 111.715822 111.730593 111.745245 111.759763 A5 111.843483 111.830066 111.816429 111.802587 111.788552 A6 107.075366 107.074701 107.074192 107.073841 107.073648 A7 111.772258 111.772996 111.773556 111.773937 111.774139 A8 111.700924 111.715816 111.730602 111.745268 111.759798 A9 111.843570 111.830152 111.816514 111.802667 111.788627 A10 106.905944 106.938788 106.971933 107.005347 107.038998 A11 107.244330 107.209993 107.175694 107.141464 107.107337 A12 107.075282 107.074595 107.074069 107.073705 107.073503 D1 -2.500170 -2.000170 -1.500169 -1.000169 -0.500169 D2 117.234036 117.786736 118.339660 118.892755 119.445970 D3 -122.766157 -122.213295 -121.660234 -121.107026 -120.553723 D4 117.234142 117.786809 118.339701 118.892765 119.445950 D5 -123.031653 -122.426285 -121.820470 -121.214310 -120.607912 D6 -3.031845 -2.426316 -1.820363 -1.214091 -0.607604 D7 -122.765988 -122.213142 -121.660100 -121.106913 -120.553634 D8 -3.031782 -2.426237 -1.820271 -1.213989 -0.607495 D9 116.968025 117.573732 118.179835 118.786231 119.392812 721 Eigenvalues -- -0.854125 R1 1.091503 R2 1.542790 R3 1.091502 R4 1.091502 R5 1.091503 R6 1.091503 R7 1.091502 A1 111.774313 A2 107.072758 A3 107.073253 A4 111.774133 A5 111.774340 A6 107.073612 A7 111.774163 A8 111.774178 A9 111.774407 A10 107.072853 A11 107.073347 A12 107.073465 D1 -0.000169 D2 119.999250 D3 -120.000379 D4 119.999202 D5 -120.001379 D6 -0.001008 D7 -120.000316 D8 -0.000897 D9 119.999474 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.752272 0.001040 1.882433 2 6 0 -0.000067 0.000683 1.091505 3 6 0 1.432509 -0.000683 1.664154 4 1 0 1.432240 -0.001039 2.755657 5 1 0 -0.187198 0.878874 0.470910 6 1 0 -0.188639 -0.876782 0.470319 7 1 0 1.995868 -0.878874 1.343554 8 1 0 1.997320 0.876781 1.344119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091503 0.000000 3 C 2.195658 1.542790 0.000000 4 H 2.352577 2.195656 1.091503 0.000000 5 H 1.755648 1.091502 2.195655 2.935455 0.000000 6 H 1.755653 1.091502 2.195658 2.935463 1.755657 7 H 2.935458 2.195656 1.091503 1.755649 2.935467 8 H 2.935466 2.195659 1.091502 1.755655 2.352577 6 7 8 6 H 0.000000 7 H 2.352577 0.000000 8 H 2.935461 1.755656 0.000000 Symmetry turned off by external request. Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 81.3438659 19.6229244 19.6229065 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -10.15740 -10.15719 -0.75157 -0.61973 -0.43582 Alpha occ. eigenvalues -- -0.43582 -0.37090 -0.34435 -0.34435 Alpha virt. eigenvalues -- 0.01071 0.02867 0.05021 0.05021 0.07991 Alpha virt. eigenvalues -- 0.08568 0.08568 0.11966 0.11966 0.13271 Alpha virt. eigenvalues -- 0.21611 0.22127 0.22127 0.23333 0.27259 Alpha virt. eigenvalues -- 0.39820 0.39820 0.44343 0.44520 0.44520 Alpha virt. eigenvalues -- 0.51360 0.51360 0.53872 0.61014 0.61014 Alpha virt. eigenvalues -- 0.61737 0.61737 0.63566 0.72663 0.74884 Alpha virt. eigenvalues -- 0.96805 1.00066 1.00066 1.00579 1.00580 Alpha virt. eigenvalues -- 1.20447 1.20447 1.23206 1.27084 1.46830 Alpha virt. eigenvalues -- 1.47469 1.66654 1.66654 1.86029 1.86029 Alpha virt. eigenvalues -- 1.89607 1.92983 2.01516 2.01516 2.20267 Alpha virt. eigenvalues -- 2.20267 2.26439 2.26439 2.31277 2.36551 Alpha virt. eigenvalues -- 2.46196 2.46197 2.65283 2.65283 2.66153 Alpha virt. eigenvalues -- 2.70805 2.70805 2.92852 3.05988 3.08087 Alpha virt. eigenvalues -- 3.08088 3.29098 3.29098 3.32191 3.32668 Alpha virt. eigenvalues -- 3.32668 3.57427 3.60114 3.60114 4.15675 Alpha virt. eigenvalues -- 4.15676 4.36030 4.36031 4.44032 23.92590 Alpha virt. eigenvalues -- 24.01060 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.588637 0.419694 -0.042013 -0.014398 -0.033483 -0.033483 2 C 0.419694 4.970269 0.214386 -0.042014 0.419696 0.419696 3 C -0.042013 0.214386 4.970273 0.419696 -0.042014 -0.042013 4 H -0.014398 -0.042014 0.419696 0.588636 0.004572 0.004572 5 H -0.033483 0.419696 -0.042014 0.004572 0.588636 -0.033483 6 H -0.033483 0.419696 -0.042013 0.004572 -0.033483 0.588635 7 H 0.004572 -0.042013 0.419695 -0.033483 0.004572 -0.014398 8 H 0.004572 -0.042013 0.419695 -0.033483 -0.014398 0.004572 7 8 1 H 0.004572 0.004572 2 C -0.042013 -0.042013 3 C 0.419695 0.419695 4 H -0.033483 -0.033483 5 H 0.004572 -0.014398 6 H -0.014398 0.004572 7 H 0.588635 -0.033482 8 H -0.033482 0.588634 Mulliken charges: 1 1 H 0.105900 2 C -0.317701 3 C -0.317707 4 H 0.105901 5 H 0.105901 6 H 0.105901 7 H 0.105902 8 H 0.105902 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 2 C 0.000002 3 C -0.000002 Electronic spatial extent (au): = 266.2018 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= -0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.6266 YY= -15.0310 ZZ= -15.1262 XY= 0.0006 XZ= -0.2381 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3654 YY= 0.2303 ZZ= 0.1351 XY= 0.0006 XZ= -0.2381 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -33.6305 YYY= -0.0000 ZZZ= -61.6757 XYY= -10.3722 XXY= 0.0015 XXZ= -21.7364 XZZ= -11.8289 YZZ= -0.0000 YYZ= -21.6939 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -137.3606 YYYY= -30.6601 ZZZZ= -206.9892 XXXY= 0.0324 XXXZ= -59.0324 YYYX= 0.0256 YYYZ= 0.0102 ZZZX= -57.9748 ZZZY= 0.0091 XXYY= -26.3265 XXZZ= -59.8381 YYZZ= -42.8976 XXYZ= 0.0063 YYXZ= -18.5771 ZZXY= 0.0084 N-N= 4.204266031978D+01 E-N=-2.683396125570D+02 KE= 7.941129972962D+01 B after Tr= -1.421865 0.001972 3.557031 Rot= -0.000000 0.928562 -0.000443 0.371178 Ang= 180.00 deg. Final structure in terms of initial Z-matrix: H C,1,B1 C,2,B2,1,A1 H,3,B3,2,A2,1,D1,0 H,2,B4,1,A3,3,D2,0 H,2,B5,5,A4,3,D3,0 H,3,B6,4,A5,2,D4,0 H,3,B7,7,A6,2,D5,0 Variables: B1=1.09150273 B2=1.54278999 B3=1.09150305 B4=1.09150213 B5=1.09150186 B6=1.09150264 B7=1.09150239 A1=111.7743129 A2=111.77416297 A3=107.07275844 A4=107.07361237 A5=107.07285268 A6=107.07346474 D1=-0.00016859 D2=-122.72053595 D3=-122.72125591 D4=-122.72056221 D5=-122.72126783 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-12\Scan\RB3LYP\6-311+G(2d,p)\C2H6\ESSELMAN\26-Sep-2 026\0\\#N B3LYP/6-311+G(2d,p) OPT(AddRedundant) NOSYMMETRY\\C2H6 eclip sed-ethane D3h\\0,1\H,-0.7522717828,0.0010402728,1.882432688\C,-0.0000 669218,0.000683045,1.0915054352\C,1.4325086009,-0.0006825485,1.6641540 638\H,1.4322400547,-0.0010391171,2.7556570271\H,-0.1871980239,0.878874 1018,0.470909504\H,-0.1886394899,-0.8767817188,0.4703192429\H,1.995868 346,-0.8788736436,1.343554306\H,1.9973203487,0.8767813419,1.3441192577 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WE ARE REACHING THE STAGE WHERE THE PROBLEMS WE MUST SOLVE ARE GOING TO BECOME INSOLUBLE WITHOUT COMPUTERS. I DO NOT FEAR COMPUTERS. I FEAR THE LACK OF THEM. -- ISSAC ASIMOV Job cpu time: 0 days 9 hours 40 minutes 33.3 seconds. Elapsed time: 0 days 0 hours 44 minutes 41.6 seconds. File lengths (MBytes): RWF= 40 Int= 0 D2E= 0 Chk= 35 Scr= 1 Normal termination of Gaussian 16 at Sat Sep 26 14:26:41 2026.